Entering Link 1 = C:\G09W\l1.exe PID= 3552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Diels Alder \trol\endoTS_AM1_OPTmini_sp4109.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01927 4.74823 -0.42092 C -1.41708 3.42745 -0.05317 C -0.07585 3.56887 -0.04645 C 0.24126 4.98658 -0.40962 H -2.03646 2.55474 0.15647 H 0.70982 2.84432 0.17023 O -3.15466 5.16004 -0.56662 O 1.26718 5.62627 -0.54456 O -0.9724 5.66839 -0.62902 C -2.54147 3.65827 1.70323 C -1.79335 2.3801 1.74906 C -0.27629 2.49594 1.72667 C 0.26744 3.87272 1.66058 C -0.50385 4.9703 1.62238 C -1.94721 4.86011 1.64445 H -3.63819 3.56164 1.72055 H -2.10508 1.82615 2.67793 H 0.14301 1.99871 2.64524 H 1.36613 3.94369 1.64439 H -0.07265 5.98105 1.57351 H -2.52809 5.7936 1.61133 H 0.12239 1.9204 0.8454 H -2.12582 1.74956 0.87801 The following ModRedundant input section has been read: B 2 10 2.2000 F B 3 13 2.2000 F Iteration 1 RMS(Cart)= 0.05404023 RMS(Int)= 0.05585021 Iteration 2 RMS(Cart)= 0.03185480 RMS(Int)= 0.04316302 Iteration 3 RMS(Cart)= 0.02601541 RMS(Int)= 0.03416643 Iteration 4 RMS(Cart)= 0.02126514 RMS(Int)= 0.02870431 Iteration 5 RMS(Cart)= 0.01741367 RMS(Int)= 0.02639325 Iteration 6 RMS(Cart)= 0.00696467 RMS(Int)= 0.02617151 Iteration 7 RMS(Cart)= 0.00017335 RMS(Int)= 0.02617139 Iteration 8 RMS(Cart)= 0.00000886 RMS(Int)= 0.02617139 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.02617139 Iteration 1 RMS(Cart)= 0.01800578 RMS(Int)= 0.00621337 Iteration 2 RMS(Cart)= 0.00469097 RMS(Int)= 0.00684054 Iteration 3 RMS(Cart)= 0.00151284 RMS(Int)= 0.00727653 Iteration 4 RMS(Cart)= 0.00049447 RMS(Int)= 0.00743837 Iteration 5 RMS(Cart)= 0.00016168 RMS(Int)= 0.00749317 Iteration 6 RMS(Cart)= 0.00005287 RMS(Int)= 0.00751128 Iteration 7 RMS(Cart)= 0.00001729 RMS(Int)= 0.00751722 Iteration 8 RMS(Cart)= 0.00000565 RMS(Int)= 0.00751917 Iteration 9 RMS(Cart)= 0.00000185 RMS(Int)= 0.00751980 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00752001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.496 estimate D2E/DX2 ! ! R2 R(1,7) 1.2165 estimate D2E/DX2 ! ! R3 R(1,9) 1.4108 estimate D2E/DX2 ! ! R4 R(2,3) 1.3512 estimate D2E/DX2 ! ! R5 R(2,5) 1.0666 estimate D2E/DX2 ! ! R6 R(2,10) 2.2 Frozen ! ! R7 R(3,4) 1.4974 estimate D2E/DX2 ! ! R8 R(3,6) 1.121 estimate D2E/DX2 ! ! R9 R(3,13) 2.2 Frozen ! ! R10 R(4,8) 1.2166 estimate D2E/DX2 ! ! R11 R(4,9) 1.4116 estimate D2E/DX2 ! ! R12 R(5,23) 1.0628 estimate D2E/DX2 ! ! R13 R(6,22) 1.3124 estimate D2E/DX2 ! ! R14 R(10,11) 1.4706 estimate D2E/DX2 ! ! R15 R(10,15) 1.3449 estimate D2E/DX2 ! ! R16 R(10,16) 1.1012 estimate D2E/DX2 ! ! R17 R(11,12) 1.5222 estimate D2E/DX2 ! ! R18 R(11,17) 1.1256 estimate D2E/DX2 ! ! R19 R(11,23) 1.1214 estimate D2E/DX2 ! ! R20 R(12,13) 1.5013 estimate D2E/DX2 ! ! R21 R(12,18) 1.1256 estimate D2E/DX2 ! ! R22 R(12,22) 1.1636 estimate D2E/DX2 ! ! R23 R(13,14) 1.3352 estimate D2E/DX2 ! ! R24 R(13,19) 1.1012 estimate D2E/DX2 ! ! R25 R(14,15) 1.4443 estimate D2E/DX2 ! ! R26 R(14,20) 1.1 estimate D2E/DX2 ! ! R27 R(15,21) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,7) 134.8277 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.9981 estimate D2E/DX2 ! ! A3 A(7,1,9) 117.1728 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.313 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.9619 estimate D2E/DX2 ! ! A6 A(3,2,5) 128.7118 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.7898 estimate D2E/DX2 ! ! A8 A(2,3,6) 129.9637 estimate D2E/DX2 ! ! A9 A(4,3,6) 122.2306 estimate D2E/DX2 ! ! A10 A(3,4,8) 134.7193 estimate D2E/DX2 ! ! A11 A(3,4,9) 108.2177 estimate D2E/DX2 ! ! A12 A(8,4,9) 117.0614 estimate D2E/DX2 ! ! A13 A(2,5,23) 142.9715 estimate D2E/DX2 ! ! A14 A(3,6,22) 104.7659 estimate D2E/DX2 ! ! A15 A(1,9,4) 107.6814 estimate D2E/DX2 ! ! A16 A(11,10,15) 124.8983 estimate D2E/DX2 ! ! A17 A(11,10,16) 114.5136 estimate D2E/DX2 ! ! A18 A(15,10,16) 120.5762 estimate D2E/DX2 ! ! A19 A(10,11,12) 113.8271 estimate D2E/DX2 ! ! A20 A(10,11,17) 109.181 estimate D2E/DX2 ! ! A21 A(10,11,23) 108.1325 estimate D2E/DX2 ! ! A22 A(12,11,17) 109.5275 estimate D2E/DX2 ! ! A23 A(12,11,23) 111.4185 estimate D2E/DX2 ! ! A24 A(17,11,23) 104.3027 estimate D2E/DX2 ! ! A25 A(11,12,13) 117.3667 estimate D2E/DX2 ! ! A26 A(11,12,18) 110.0669 estimate D2E/DX2 ! ! A27 A(11,12,22) 104.4375 estimate D2E/DX2 ! ! A28 A(13,12,18) 105.1711 estimate D2E/DX2 ! ! A29 A(13,12,22) 111.8423 estimate D2E/DX2 ! ! A30 A(18,12,22) 107.694 estimate D2E/DX2 ! ! A31 A(12,13,14) 122.7635 estimate D2E/DX2 ! ! A32 A(12,13,19) 115.5886 estimate D2E/DX2 ! ! A33 A(14,13,19) 121.6359 estimate D2E/DX2 ! ! A34 A(13,14,15) 119.9952 estimate D2E/DX2 ! ! A35 A(13,14,20) 122.1717 estimate D2E/DX2 ! ! A36 A(15,14,20) 117.8264 estimate D2E/DX2 ! ! A37 A(10,15,14) 121.1094 estimate D2E/DX2 ! ! A38 A(10,15,21) 121.6189 estimate D2E/DX2 ! ! A39 A(14,15,21) 117.2662 estimate D2E/DX2 ! ! A40 A(6,22,12) 109.6537 estimate D2E/DX2 ! ! A41 A(5,23,11) 99.2995 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.5353 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 0.7577 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0014 estimate D2E/DX2 ! ! D4 D(9,1,2,5) -178.7761 estimate D2E/DX2 ! ! D5 D(2,1,9,4) -0.0071 estimate D2E/DX2 ! ! D6 D(7,1,9,4) -179.6355 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0045 estimate D2E/DX2 ! ! D8 D(1,2,3,6) 178.5543 estimate D2E/DX2 ! ! D9 D(5,2,3,4) 178.69 estimate D2E/DX2 ! ! D10 D(5,2,3,6) -2.7602 estimate D2E/DX2 ! ! D11 D(1,2,5,23) -136.2872 estimate D2E/DX2 ! ! D12 D(3,2,5,23) 45.2001 estimate D2E/DX2 ! ! D13 D(2,3,4,8) 179.5037 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -0.009 estimate D2E/DX2 ! ! D15 D(6,3,4,8) 0.8177 estimate D2E/DX2 ! ! D16 D(6,3,4,9) -178.695 estimate D2E/DX2 ! ! D17 D(2,3,6,22) -20.467 estimate D2E/DX2 ! ! D18 D(4,3,6,22) 157.9005 estimate D2E/DX2 ! ! D19 D(3,4,9,1) 0.0098 estimate D2E/DX2 ! ! D20 D(8,4,9,1) -179.6014 estimate D2E/DX2 ! ! D21 D(2,5,23,11) 35.88 estimate D2E/DX2 ! ! D22 D(3,6,22,12) -62.0454 estimate D2E/DX2 ! ! D23 D(15,10,11,12) -1.4614 estimate D2E/DX2 ! ! D24 D(15,10,11,17) 121.2565 estimate D2E/DX2 ! ! D25 D(15,10,11,23) -125.8417 estimate D2E/DX2 ! ! D26 D(16,10,11,12) 179.7889 estimate D2E/DX2 ! ! D27 D(16,10,11,17) -57.4932 estimate D2E/DX2 ! ! D28 D(16,10,11,23) 55.4086 estimate D2E/DX2 ! ! D29 D(11,10,15,14) -0.2465 estimate D2E/DX2 ! ! D30 D(11,10,15,21) -179.3662 estimate D2E/DX2 ! ! D31 D(16,10,15,14) 178.4322 estimate D2E/DX2 ! ! D32 D(16,10,15,21) -0.6875 estimate D2E/DX2 ! ! D33 D(10,11,12,13) 2.1656 estimate D2E/DX2 ! ! D34 D(10,11,12,18) 122.3516 estimate D2E/DX2 ! ! D35 D(10,11,12,22) -122.2966 estimate D2E/DX2 ! ! D36 D(17,11,12,13) -120.3621 estimate D2E/DX2 ! ! D37 D(17,11,12,18) -0.1761 estimate D2E/DX2 ! ! D38 D(17,11,12,22) 115.1757 estimate D2E/DX2 ! ! D39 D(23,11,12,13) 124.7597 estimate D2E/DX2 ! ! D40 D(23,11,12,18) -115.0543 estimate D2E/DX2 ! ! D41 D(23,11,12,22) 0.2975 estimate D2E/DX2 ! ! D42 D(10,11,23,5) 46.4349 estimate D2E/DX2 ! ! D43 D(12,11,23,5) -79.374 estimate D2E/DX2 ! ! D44 D(17,11,23,5) 162.556 estimate D2E/DX2 ! ! D45 D(11,12,13,14) -1.3803 estimate D2E/DX2 ! ! D46 D(11,12,13,19) 179.8633 estimate D2E/DX2 ! ! D47 D(18,12,13,14) -124.1089 estimate D2E/DX2 ! ! D48 D(18,12,13,19) 57.1347 estimate D2E/DX2 ! ! D49 D(22,12,13,14) 119.2789 estimate D2E/DX2 ! ! D50 D(22,12,13,19) -59.4775 estimate D2E/DX2 ! ! D51 D(11,12,22,6) 115.6986 estimate D2E/DX2 ! ! D52 D(13,12,22,6) -12.2228 estimate D2E/DX2 ! ! D53 D(18,12,22,6) -127.2986 estimate D2E/DX2 ! ! D54 D(12,13,14,15) -0.3746 estimate D2E/DX2 ! ! D55 D(12,13,14,20) -179.4122 estimate D2E/DX2 ! ! D56 D(19,13,14,15) 178.308 estimate D2E/DX2 ! ! D57 D(19,13,14,20) -0.7296 estimate D2E/DX2 ! ! D58 D(13,14,15,10) 1.2547 estimate D2E/DX2 ! ! D59 D(13,14,15,21) -179.5887 estimate D2E/DX2 ! ! D60 D(20,14,15,10) -179.6664 estimate D2E/DX2 ! ! D61 D(20,14,15,21) -0.5098 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058772 4.721439 -0.617286 2 6 0 -1.445988 3.432142 -0.169713 3 6 0 -0.101891 3.561813 -0.217339 4 6 0 0.207466 4.945396 -0.699321 5 1 0 -2.024525 2.580098 0.107681 6 1 0 0.702173 2.831063 0.058440 7 8 0 -3.197150 5.124943 -0.763012 8 8 0 1.230095 5.569642 -0.910502 9 8 0 -1.013282 5.615463 -0.930410 10 6 0 -2.497266 3.667552 1.748463 11 6 0 -1.783603 2.381714 1.743166 12 6 0 -0.269036 2.518770 1.808617 13 6 0 0.294234 3.905990 1.919159 14 6 0 -0.473290 4.998476 1.933824 15 6 0 -1.908712 4.873886 1.832918 16 1 0 -3.593930 3.581646 1.697732 17 1 0 -2.142457 1.756016 2.607296 18 1 0 0.130374 1.966433 2.704320 19 1 0 1.392466 3.970984 1.966776 20 1 0 -0.049544 6.011088 2.005683 21 1 0 -2.497111 5.803205 1.842549 22 1 0 0.113291 1.970913 0.855865 23 1 0 -2.104010 1.808478 0.834175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496033 0.000000 3 C 2.309561 1.351177 0.000000 4 C 2.278755 2.303114 1.497435 0.000000 5 H 2.260993 1.066598 2.183099 3.350772 0.000000 6 H 3.413641 2.242308 1.120968 2.299858 2.738665 7 O 1.216534 2.506820 3.510236 3.409941 2.934176 8 O 3.409116 3.504154 2.507197 1.216573 4.535043 9 O 1.410807 2.352188 2.357240 1.411601 3.363582 10 C 2.626732 2.200001 3.100545 3.865244 2.024402 11 C 3.334931 2.208277 2.839783 4.062334 1.664995 12 C 3.733619 2.476541 2.284814 3.522119 2.445135 13 C 3.554596 2.759763 2.199999 2.818569 3.227396 14 C 3.016400 2.797215 2.613320 2.720239 3.404362 15 C 2.459524 2.510631 3.031450 3.300842 2.872510 16 H 3.002523 2.850151 3.982741 4.696413 2.448345 17 H 4.381628 3.317566 3.924714 5.160233 2.634595 18 H 4.838955 3.590722 3.336956 4.523819 3.429680 19 H 4.376255 3.593294 2.677851 3.076001 4.131177 20 H 3.546852 3.651489 3.308099 2.918699 4.390291 21 H 2.722710 3.282682 3.873507 3.809420 3.690735 22 H 3.801766 2.370306 1.931070 3.357830 2.345452 23 H 3.254862 2.019175 2.861529 4.187456 1.062783 6 7 8 9 10 6 H 0.000000 7 O 4.597976 0.000000 8 O 2.952519 4.451967 0.000000 9 O 3.416650 2.244529 2.243934 0.000000 10 C 3.713799 2.986860 4.957950 3.629453 0.000000 11 C 3.036329 3.975468 5.127105 4.265974 1.470619 12 C 2.025807 4.688204 4.353025 4.200676 2.507654 13 C 2.187271 4.568331 3.413290 3.570986 2.806861 14 C 3.097815 3.835144 3.364215 2.979279 2.429444 15 C 3.760135 2.908943 4.226410 2.997951 1.344905 16 H 4.659094 2.931631 5.833201 4.207527 1.101193 17 H 3.967910 4.880678 6.188114 5.355906 2.125430 18 H 2.841692 5.750738 5.221057 5.275853 3.272913 19 H 2.327589 5.463327 3.295573 4.109212 3.907653 20 H 3.803866 4.284664 3.215041 3.115438 3.398481 21 H 4.717213 2.781913 4.639602 3.150603 2.137725 22 H 1.312450 4.850534 4.161508 4.212207 3.238877 23 H 3.085791 3.839908 5.320386 4.335502 2.108726 11 12 13 14 15 11 C 0.000000 12 C 1.522162 0.000000 13 C 2.582982 1.501291 0.000000 14 C 2.932697 2.491253 1.335228 0.000000 15 C 2.496923 2.869791 2.407745 1.444348 0.000000 16 H 2.172369 3.492409 3.907948 3.435337 2.127938 17 H 1.125609 2.174715 3.321654 3.708535 3.221088 18 H 2.181646 1.125561 2.098859 3.186120 3.656569 19 H 3.558538 2.212359 1.101184 2.130229 3.425045 20 H 4.030909 3.504754 2.134739 1.100049 2.186226 21 H 3.496508 3.969003 3.375930 2.179856 1.099973 22 H 2.134073 1.163640 2.215368 3.266835 3.670201 23 H 1.121394 2.195719 3.365757 3.747608 3.229915 16 17 18 19 20 16 H 0.000000 17 H 2.503398 0.000000 18 H 4.182412 2.284612 0.000000 19 H 5.008804 4.220431 2.480942 0.000000 20 H 4.308097 4.779944 4.108491 2.498586 0.000000 21 H 2.481796 4.134049 4.729392 4.301311 2.461790 22 H 4.128764 2.863930 1.848539 2.621201 4.203762 23 H 2.471784 1.774313 2.918024 4.264337 4.822364 21 22 23 21 H 0.000000 22 H 4.740697 0.000000 23 H 4.138743 2.223349 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 0.858846 1.350585 -0.340413 2 6 0 -0.112424 0.454943 -1.042249 3 6 0 0.370239 -0.806545 -1.005339 4 6 0 1.677265 -0.775131 -0.275266 5 1 0 -1.008951 0.813132 -1.495649 6 1 0 -0.071853 -1.758408 -1.399143 7 8 0 0.908966 2.542655 -0.102904 8 8 0 2.503049 -1.611742 0.038124 9 8 0 1.935061 0.557893 0.111004 10 6 0 -1.644417 1.079553 0.407876 11 6 0 -2.256911 0.187638 -0.588146 12 6 0 -1.805311 -1.261656 -0.475969 13 6 0 -0.857388 -1.604998 0.636430 14 6 0 -0.388303 -0.694418 1.492958 15 6 0 -0.784710 0.688596 1.365386 16 1 0 -1.960577 2.131836 0.334603 17 1 0 -3.377227 0.241066 -0.493102 18 1 0 -2.695674 -1.932787 -0.321938 19 1 0 -0.551725 -2.661461 0.691764 20 1 0 0.313488 -0.955192 2.298932 21 1 0 -0.366043 1.401772 2.090672 22 1 0 -1.354219 -1.506637 -1.520266 23 1 0 -2.045129 0.604845 -1.607269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625130 0.9942443 0.7344219 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.0419778221 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.100461710314 A.U. after 16 cycles Convg = 0.2796D-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 -- -1.60133 -1.47535 -1.44693 -1.37192 -1.24986 Alpha occ. eigenvalues -- -1.22735 -1.17881 -0.96577 -0.92697 -0.86550 Alpha occ. eigenvalues -- -0.82744 -0.82137 -0.70565 -0.66721 -0.64890 Alpha occ. eigenvalues -- -0.64563 -0.63056 -0.60297 -0.59414 -0.58503 Alpha occ. eigenvalues -- -0.56682 -0.54922 -0.54289 -0.52986 -0.50066 Alpha occ. eigenvalues -- -0.46610 -0.46077 -0.45382 -0.45192 -0.44615 Alpha occ. eigenvalues -- -0.42523 -0.41437 -0.38127 -0.35262 Alpha virt. eigenvalues -- -0.03212 -0.01608 0.03645 0.05467 0.06546 Alpha virt. eigenvalues -- 0.06671 0.08377 0.09531 0.10529 0.11062 Alpha virt. eigenvalues -- 0.11212 0.12229 0.13093 0.13474 0.13727 Alpha virt. eigenvalues -- 0.14021 0.14198 0.14642 0.14961 0.15671 Alpha virt. eigenvalues -- 0.16283 0.16376 0.18206 0.18471 0.19434 Alpha virt. eigenvalues -- 0.19570 0.22742 0.22960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.667432 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.238795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.773437 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.794636 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.265542 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.256315 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260081 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125833 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.141058 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158825 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.126312 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.153954 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.144752 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856412 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907782 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905940 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857766 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.846039 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.842577 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897633 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.898303 Mulliken atomic charges: 1 1 C 0.332568 2 C -0.238795 3 C -0.203420 4 C 0.322844 5 H 0.226563 6 H 0.205364 7 O -0.265542 8 O -0.256315 9 O -0.260081 10 C -0.125833 11 C -0.141058 12 C -0.158825 13 C -0.126312 14 C -0.153954 15 C -0.144752 16 H 0.143588 17 H 0.092218 18 H 0.094060 19 H 0.142234 20 H 0.153961 21 H 0.157423 22 H 0.102367 23 H 0.101697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332568 2 C -0.012232 3 C 0.001943 4 C 0.322844 7 O -0.265542 8 O -0.256315 9 O -0.260081 10 C 0.017755 11 C 0.052858 12 C 0.037602 13 C 0.015922 14 C 0.000007 15 C 0.012671 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2693 Y= -1.7148 Z= -1.7031 Tot= 5.7971 N-N= 4.810419778221D+02 E-N=-8.632968924466D+02 KE=-4.742533415215D+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 0.007953662 -0.001835595 -0.015025486 2 6 0.010822296 0.054350281 -0.108975144 3 6 0.028504706 0.026579078 -0.061787208 4 6 -0.004846936 -0.003752611 -0.003616873 5 1 -0.019790226 -0.004414046 -0.069085272 6 1 0.007139350 0.021149831 -0.042539240 7 8 -0.007043457 0.004042217 -0.004492302 8 8 0.003684492 0.003282274 -0.001805340 9 8 0.001201363 0.002109473 -0.002182842 10 6 -0.027699199 0.010706059 0.035881790 11 6 0.006023130 -0.028847346 0.094733831 12 6 0.005768774 -0.032962967 0.051054569 13 6 0.012046782 -0.020949427 0.016033878 14 6 -0.017184196 0.020748222 0.015564354 15 6 0.008833039 0.016887595 0.024991139 16 1 -0.003219480 0.001459121 -0.001488287 17 1 0.001051594 0.000715358 0.004295504 18 1 -0.002303464 -0.003232269 -0.000979385 19 1 0.000901957 -0.000991681 0.003060505 20 1 0.000146971 0.001372774 0.000979085 21 1 -0.001629364 0.001471703 -0.000285704 22 1 -0.001424647 -0.020046327 0.041100421 23 1 -0.008937148 -0.047841718 0.024568007 ------------------------------------------------------------------- Cartesian Forces: Max 0.108975144 RMS 0.027429480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113477585 RMS 0.021730853 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 --- 0.00580 0.00854 0.00948 0.00985 0.01187 Eigenvalues --- 0.01311 0.01378 0.01506 0.01559 0.01647 Eigenvalues --- 0.01804 0.02149 0.02150 0.02476 0.03160 Eigenvalues --- 0.04033 0.04353 0.05390 0.06109 0.06307 Eigenvalues --- 0.07675 0.07965 0.08962 0.10290 0.13728 Eigenvalues --- 0.15436 0.15834 0.15996 0.15996 0.15998 Eigenvalues --- 0.15999 0.17154 0.21111 0.21999 0.22543 Eigenvalues --- 0.24461 0.24999 0.24999 0.25082 0.26945 Eigenvalues --- 0.29382 0.30214 0.31002 0.31006 0.31176 Eigenvalues --- 0.31327 0.32503 0.33551 0.33552 0.33677 Eigenvalues --- 0.33685 0.33897 0.35442 0.37818 0.41016 Eigenvalues --- 0.42713 0.49561 0.53719 0.56496 0.96918 Eigenvalues --- 0.969361000.000001000.000001000.000001000.00000 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=-1.43404190D-01 EMin= 5.80138531D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.08781051 RMS(Int)= 0.00264327 Iteration 2 RMS(Cart)= 0.00541852 RMS(Int)= 0.00040145 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00040138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040138 Iteration 1 RMS(Cart)= 0.00011616 RMS(Int)= 0.00002746 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00002992 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00003214 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82709 0.00639 0.00000 0.00748 0.00743 2.83452 R2 2.29892 0.00847 0.00000 0.00389 0.00389 2.30281 R3 2.66604 0.00551 0.00000 0.00321 0.00321 2.66925 R4 2.55335 0.04108 0.00000 0.03533 0.03537 2.58872 R5 2.01558 0.06325 0.00000 0.05994 0.06001 2.07559 R6 4.15740 0.11348 0.00000 0.00000 0.00000 4.15740 R7 2.82974 0.00116 0.00000 0.00217 0.00220 2.83195 R8 2.11832 0.02980 0.00000 0.03712 0.03687 2.15519 R9 4.15740 0.08149 0.00000 0.00000 0.00000 4.15740 R10 2.29899 0.00509 0.00000 0.00234 0.00234 2.30133 R11 2.66754 0.00468 0.00000 0.00267 0.00273 2.67026 R12 2.00837 0.10501 0.00000 0.17477 0.17460 2.18297 R13 2.48017 0.06889 0.00000 0.14515 0.14495 2.62512 R14 2.77907 0.00704 0.00000 0.00597 0.00606 2.78512 R15 2.54150 0.01326 0.00000 0.00954 0.00936 2.55087 R16 2.08095 0.00316 0.00000 0.00337 0.00337 2.08433 R17 2.87647 0.00019 0.00000 -0.00289 -0.00274 2.87373 R18 2.12709 0.00256 0.00000 0.00289 0.00289 2.12998 R19 2.11913 0.04657 0.00000 0.04973 0.04931 2.16844 R20 2.83703 -0.01479 0.00000 -0.01769 -0.01770 2.81933 R21 2.12700 -0.00001 0.00000 -0.00001 -0.00001 2.12699 R22 2.19896 -0.01441 0.00000 -0.02904 -0.02923 2.16973 R23 2.52322 0.02078 0.00000 0.01358 0.01352 2.53673 R24 2.08094 0.00097 0.00000 0.00104 0.00104 2.08197 R25 2.72942 -0.01500 0.00000 -0.01586 -0.01611 2.71331 R26 2.07879 0.00138 0.00000 0.00147 0.00147 2.08027 R27 2.07865 0.00211 0.00000 0.00225 0.00225 2.08090 A1 2.35319 0.00361 0.00000 0.00457 0.00462 2.35780 A2 1.88492 -0.00156 0.00000 -0.00178 -0.00187 1.88305 A3 2.04505 -0.00206 0.00000 -0.00280 -0.00276 2.04229 A4 1.89042 -0.00345 0.00000 -0.00200 -0.00193 1.88849 A5 2.14609 0.03085 0.00000 0.04487 0.04509 2.19118 A6 2.24644 -0.02750 0.00000 -0.04334 -0.04387 2.20258 A7 1.88129 -0.00495 0.00000 -0.00649 -0.00658 1.87471 A8 2.26829 -0.00676 0.00000 -0.00134 -0.00202 2.26627 A9 2.13333 0.01196 0.00000 0.00874 0.00876 2.14209 A10 2.35130 0.00030 0.00000 -0.00003 -0.00011 2.35119 A11 1.88875 0.00194 0.00000 0.00344 0.00343 1.89218 A12 2.04311 -0.00220 0.00000 -0.00328 -0.00336 2.03975 A13 2.49532 -0.00589 0.00000 -0.00792 -0.00900 2.48632 A14 1.82851 0.04577 0.00000 0.08410 0.08343 1.91194 A15 1.87939 0.00802 0.00000 0.00683 0.00685 1.88625 A16 2.17989 0.01401 0.00000 0.02403 0.02392 2.20381 A17 1.99864 -0.00540 0.00000 -0.00943 -0.00952 1.98912 A18 2.10445 -0.00875 0.00000 -0.01509 -0.01518 2.08927 A19 1.98666 -0.01055 0.00000 -0.02099 -0.02118 1.96548 A20 1.90557 0.01286 0.00000 0.03374 0.03400 1.93956 A21 1.88727 -0.01173 0.00000 -0.04085 -0.04143 1.84584 A22 1.91162 0.00265 0.00000 0.00829 0.00840 1.92002 A23 1.94462 0.00220 0.00000 0.00640 0.00518 1.94980 A24 1.82043 0.00624 0.00000 0.01718 0.01765 1.83807 A25 2.04843 -0.00118 0.00000 0.00147 0.00076 2.04919 A26 1.92103 0.00592 0.00000 0.01856 0.01809 1.93912 A27 1.82278 0.00871 0.00000 0.01127 0.01101 1.83378 A28 1.83558 0.00581 0.00000 0.01745 0.01782 1.85340 A29 1.95202 -0.02474 0.00000 -0.07116 -0.07193 1.88008 A30 1.87961 0.00617 0.00000 0.02520 0.02503 1.90464 A31 2.14263 0.01410 0.00000 0.02018 0.02026 2.16288 A32 2.01740 -0.00782 0.00000 -0.01125 -0.01145 2.00595 A33 2.12295 -0.00610 0.00000 -0.00841 -0.00861 2.11434 A34 2.09431 -0.00857 0.00000 -0.01404 -0.01429 2.08002 A35 2.13230 0.00468 0.00000 0.00761 0.00765 2.13995 A36 2.05646 0.00382 0.00000 0.00615 0.00620 2.06266 A37 2.11376 -0.00780 0.00000 -0.01071 -0.01112 2.10264 A38 2.12265 0.00325 0.00000 0.00433 0.00443 2.12708 A39 2.04668 0.00464 0.00000 0.00667 0.00677 2.05345 A40 1.91382 0.00767 0.00000 -0.02635 -0.02817 1.88565 A41 1.73310 0.04064 0.00000 0.05615 0.05462 1.78772 D1 3.13348 -0.00393 0.00000 -0.01513 -0.01537 3.11811 D2 0.01322 0.00120 0.00000 0.00711 0.00763 0.02085 D3 0.00003 -0.00327 0.00000 -0.01343 -0.01337 -0.01334 D4 -3.12023 0.00186 0.00000 0.00881 0.00963 -3.11060 D5 -0.00012 0.00199 0.00000 0.00807 0.00818 0.00805 D6 -3.13523 0.00248 0.00000 0.00938 0.00973 -3.12550 D7 0.00008 0.00309 0.00000 0.01279 0.01264 0.01272 D8 3.11636 0.01489 0.00000 0.05448 0.05424 -3.11259 D9 3.11873 -0.00146 0.00000 -0.00967 -0.00912 3.10961 D10 -0.04817 0.01034 0.00000 0.03203 0.03248 -0.01570 D11 -2.37866 -0.01649 0.00000 -0.03314 -0.03325 -2.41192 D12 0.78889 -0.01079 0.00000 -0.00696 -0.00702 0.78187 D13 3.13293 0.00383 0.00000 0.01328 0.01336 -3.13689 D14 -0.00016 -0.00192 0.00000 -0.00807 -0.00788 -0.00804 D15 0.01427 -0.00656 0.00000 -0.02435 -0.02444 -0.01016 D16 -3.11882 -0.01231 0.00000 -0.04570 -0.04568 3.11869 D17 -0.35722 0.00173 0.00000 0.00347 0.00260 -0.35462 D18 2.75588 0.01476 0.00000 0.05019 0.04957 2.80545 D19 0.00017 -0.00016 0.00000 -0.00049 -0.00062 -0.00045 D20 -3.13464 -0.00476 0.00000 -0.01754 -0.01755 3.13100 D21 0.62622 -0.03465 0.00000 -0.07770 -0.07754 0.54868 D22 -1.08290 -0.02207 0.00000 -0.03373 -0.03455 -1.11744 D23 -0.02551 -0.01316 0.00000 -0.04319 -0.04294 -0.06844 D24 2.11633 -0.00746 0.00000 -0.02182 -0.02158 2.09474 D25 -2.19635 0.00026 0.00000 -0.00582 -0.00622 -2.20258 D26 3.13791 -0.00533 0.00000 -0.01681 -0.01659 3.12132 D27 -1.00345 0.00037 0.00000 0.00456 0.00477 -0.99868 D28 0.96706 0.00809 0.00000 0.02057 0.02013 0.98719 D29 -0.00430 0.01463 0.00000 0.04676 0.04654 0.04224 D30 -3.13053 0.00738 0.00000 0.02378 0.02368 -3.10685 D31 3.11423 0.00642 0.00000 0.01899 0.01892 3.13315 D32 -0.01200 -0.00082 0.00000 -0.00400 -0.00394 -0.01594 D33 0.03780 -0.00080 0.00000 -0.00116 -0.00141 0.03638 D34 2.13544 0.01092 0.00000 0.03830 0.03843 2.17387 D35 -2.13448 0.02536 0.00000 0.08194 0.08258 -2.05189 D36 -2.10072 -0.01209 0.00000 -0.03648 -0.03686 -2.13758 D37 -0.00307 -0.00036 0.00000 0.00298 0.00298 -0.00009 D38 2.01019 0.01408 0.00000 0.04662 0.04714 2.05733 D39 2.17747 -0.02252 0.00000 -0.06601 -0.06670 2.11077 D40 -2.00808 -0.01080 0.00000 -0.02654 -0.02685 -2.03493 D41 0.00519 0.00364 0.00000 0.01709 0.01730 0.02249 D42 0.81044 -0.02265 0.00000 -0.07288 -0.07237 0.73807 D43 -1.38534 -0.00226 0.00000 -0.02110 -0.02073 -1.40606 D44 2.83714 -0.01012 0.00000 -0.04408 -0.04395 2.79319 D45 -0.02409 0.01344 0.00000 0.04340 0.04336 0.01927 D46 3.13921 0.00439 0.00000 0.01626 0.01615 -3.12783 D47 -2.16611 0.00191 0.00000 0.00449 0.00451 -2.16160 D48 0.99719 -0.00714 0.00000 -0.02264 -0.02270 0.97449 D49 2.08181 0.00366 0.00000 0.00020 0.00110 2.08291 D50 -1.03808 -0.00539 0.00000 -0.02694 -0.02611 -1.06418 D51 2.01932 -0.02439 0.00000 -0.07149 -0.07133 1.94799 D52 -0.21333 -0.01328 0.00000 -0.03587 -0.03624 -0.24957 D53 -2.22178 -0.01058 0.00000 -0.03340 -0.03278 -2.25456 D54 -0.00654 -0.01339 0.00000 -0.04428 -0.04393 -0.05046 D55 -3.13133 -0.00790 0.00000 -0.02426 -0.02415 3.12770 D56 3.11206 -0.00380 0.00000 -0.01553 -0.01510 3.09696 D57 -0.01273 0.00168 0.00000 0.00448 0.00468 -0.00806 D58 0.02190 -0.00068 0.00000 -0.00056 -0.00060 0.02130 D59 -3.13441 0.00625 0.00000 0.02145 0.02130 -3.11311 D60 -3.13577 -0.00592 0.00000 -0.01969 -0.01948 3.12794 D61 -0.00890 0.00102 0.00000 0.00232 0.00243 -0.00647 Item Value Threshold Converged? Maximum Force 0.095742 0.000450 NO RMS Force 0.017581 0.000300 NO Maximum Displacement 0.470248 0.001800 NO RMS Displacement 0.087837 0.001200 NO Predicted change in Energy=-6.554937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116690 4.757602 -0.766301 2 6 0 -1.505146 3.501202 -0.220989 3 6 0 -0.145030 3.662796 -0.196933 4 6 0 0.152293 5.038655 -0.711147 5 1 0 -2.055848 2.594838 0.064694 6 1 0 0.671944 2.933859 0.122282 7 8 0 -3.250931 5.129314 -1.011856 8 8 0 1.169178 5.681614 -0.899868 9 8 0 -1.070102 5.664856 -1.043282 10 6 0 -2.444926 3.648069 1.762756 11 6 0 -1.775584 2.336194 1.818630 12 6 0 -0.261349 2.455032 1.893047 13 6 0 0.317921 3.828835 1.947387 14 6 0 -0.417148 4.952041 1.955753 15 6 0 -1.845543 4.854604 1.847219 16 1 0 -3.543699 3.587642 1.687865 17 1 0 -2.157176 1.721869 2.683174 18 1 0 0.144590 1.907580 2.788806 19 1 0 1.418265 3.867682 1.986768 20 1 0 0.032956 5.955227 2.009130 21 1 0 -2.421893 5.792715 1.829030 22 1 0 0.125011 1.950416 0.936809 23 1 0 -2.111565 1.774510 0.876106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499964 0.000000 3 C 2.325989 1.369894 0.000000 4 C 2.286989 2.313250 1.498601 0.000000 5 H 2.317716 1.098355 2.204589 3.383794 0.000000 6 H 3.448492 2.275837 1.140480 2.322673 2.749382 7 O 1.218593 2.514753 3.530070 3.417686 3.001792 8 O 3.415929 3.516687 2.509360 1.217812 4.567205 9 O 1.412507 2.355171 2.362268 1.413043 3.409446 10 C 2.781174 2.200000 3.021609 3.847009 2.035704 11 C 3.558292 2.364408 2.912229 4.173701 1.794920 12 C 3.976965 2.666581 2.416659 3.691617 2.565667 13 C 3.762186 2.851802 2.200000 2.925560 3.271401 14 C 3.214938 2.833176 2.523937 2.728392 3.437710 15 C 2.629337 2.495006 2.913882 3.251225 2.885857 16 H 3.070520 2.794082 3.887038 4.639080 2.415377 17 H 4.595236 3.467756 4.013844 5.277891 2.762024 18 H 5.086727 3.784194 3.475528 4.696101 3.568618 19 H 4.568069 3.681689 2.693403 3.201970 4.169408 20 H 3.709218 3.655329 3.186477 2.873022 4.408645 21 H 2.810756 3.208432 3.718223 3.694258 3.670598 22 H 3.975689 2.530385 2.071361 3.500532 2.435572 23 H 3.405343 2.133735 2.929897 4.277741 1.155175 6 7 8 9 10 6 H 0.000000 7 O 4.636296 0.000000 8 O 2.973582 4.455888 0.000000 9 O 3.442617 2.245842 2.243930 0.000000 10 C 3.593902 3.246876 4.928146 3.719062 0.000000 11 C 3.037300 4.241441 5.220507 4.446149 1.473824 12 C 2.058135 4.952560 4.500846 4.424826 2.491651 13 C 2.063328 4.815088 3.502041 3.773816 2.774904 14 C 2.936119 4.107123 3.347130 3.150978 2.418570 15 C 3.605885 3.197638 4.161608 3.100454 1.349860 16 H 4.544241 3.122654 5.769948 4.229973 1.102979 17 H 4.003874 5.143951 6.291455 5.533114 2.154116 18 H 2.905460 6.029441 5.375819 5.502499 3.284459 19 H 2.214797 5.690769 3.418342 4.313120 3.875907 20 H 3.619001 4.537885 3.134986 3.258569 3.394640 21 H 4.545093 3.032827 4.511654 3.177084 2.145793 22 H 1.389154 5.029878 4.287832 4.375628 3.188854 23 H 3.108096 4.014632 5.402112 4.461333 2.099405 11 12 13 14 15 11 C 0.000000 12 C 1.520713 0.000000 13 C 2.574358 1.491925 0.000000 14 C 2.950730 2.502651 1.342382 0.000000 15 C 2.519544 2.875712 2.396417 1.435823 0.000000 16 H 2.170127 3.478323 3.877839 3.421794 2.124693 17 H 1.127139 2.180823 3.332685 3.740435 3.257294 18 H 2.193631 1.125555 2.104578 3.205974 3.678609 19 H 3.546039 2.196695 1.101733 2.132027 3.412614 20 H 4.050248 3.514465 2.146291 1.100829 2.183196 21 H 3.516441 3.976453 3.373042 2.177566 1.101163 22 H 2.130421 1.148173 2.141713 3.215888 3.625774 23 H 1.147486 2.218238 3.357126 3.759441 3.240495 16 17 18 19 20 16 H 0.000000 17 H 2.528675 0.000000 18 H 4.199780 2.311660 0.000000 19 H 4.978841 4.227679 2.471338 0.000000 20 H 4.301294 4.813765 4.123567 2.505480 0.000000 21 H 2.478048 4.167904 4.754185 4.298540 2.466805 22 H 4.087056 2.882776 1.852595 2.539847 4.146909 23 H 2.448961 1.808410 2.960805 4.251428 4.833333 21 22 23 21 H 0.000000 22 H 4.695320 0.000000 23 H 4.141296 2.244304 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 1.205351 1.250583 -0.288495 2 6 0 0.038347 0.600463 -0.970653 3 6 0 0.244009 -0.753904 -0.972658 4 6 0 1.544345 -1.011092 -0.273527 5 1 0 -0.809226 1.128542 -1.427966 6 1 0 -0.394308 -1.589318 -1.414616 7 8 0 1.530426 2.398647 -0.041021 8 8 0 2.190413 -2.007948 -0.005307 9 8 0 2.090761 0.230064 0.123528 10 6 0 -1.463073 1.261312 0.495299 11 6 0 -2.287383 0.621028 -0.545232 12 6 0 -2.133880 -0.891799 -0.564160 13 6 0 -1.243355 -1.504702 0.464021 14 6 0 -0.594784 -0.803585 1.407303 15 6 0 -0.700959 0.628298 1.412140 16 1 0 -1.541989 2.361277 0.515605 17 1 0 -3.374086 0.896994 -0.429641 18 1 0 -3.131792 -1.401742 -0.459264 19 1 0 -1.151062 -2.600950 0.404519 20 1 0 0.047457 -1.279837 2.163963 21 1 0 -0.136746 1.180028 2.180137 22 1 0 -1.694139 -1.134303 -1.596691 23 1 0 -1.958629 1.093585 -1.537874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583694 0.9374752 0.6907714 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0639195382 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.477092651890E-01 A.U. after 15 cycles Convg = 0.5408D-08 -V/T = 1.0010 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 0.009279791 -0.006796249 -0.004423661 2 6 0.016491722 0.024397045 -0.068355577 3 6 0.012631484 0.010922143 -0.045564286 4 6 -0.005336160 -0.007305910 -0.003615877 5 1 -0.007104057 0.011020806 -0.058249964 6 1 -0.005061289 0.026966842 -0.045532846 7 8 -0.000064643 0.000937273 -0.000705681 8 8 0.001298910 0.002214284 -0.000583025 9 8 0.000365253 -0.000489064 -0.000464596 10 6 -0.027891502 0.011325586 0.032065227 11 6 0.005141788 -0.019197615 0.051506235 12 6 0.001033448 -0.023439242 0.026034112 13 6 0.011444108 -0.008299560 0.023494417 14 6 -0.010289605 0.016490432 0.015402015 15 6 0.001941193 0.011401258 0.019840492 16 1 -0.002655749 0.001224529 -0.001059183 17 1 0.000939981 0.003587378 0.000376144 18 1 -0.003389864 -0.002714854 -0.002047996 19 1 0.001664414 0.000024601 0.003188715 20 1 0.000684353 0.000098386 0.000746636 21 1 -0.001353306 -0.000011500 -0.000549608 22 1 -0.000794839 -0.022290037 0.028827934 23 1 0.001024567 -0.030066532 0.029670372 ------------------------------------------------------------------- Cartesian Forces: Max 0.068355577 RMS 0.019345370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.083227259 RMS 0.013150445 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.28D-02 DEPred=-6.55D-02 R= 8.05D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1768D+00 Trust test= 8.05D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00854 0.00947 0.00985 0.01186 Eigenvalues --- 0.01291 0.01387 0.01498 0.01576 0.01651 Eigenvalues --- 0.01827 0.02145 0.02158 0.02476 0.03314 Eigenvalues --- 0.04053 0.04401 0.05415 0.06028 0.07380 Eigenvalues --- 0.07850 0.08753 0.09228 0.09892 0.14465 Eigenvalues --- 0.15695 0.15979 0.15987 0.15997 0.16000 Eigenvalues --- 0.16518 0.19085 0.21001 0.21985 0.22540 Eigenvalues --- 0.24518 0.24993 0.24999 0.25770 0.27744 Eigenvalues --- 0.29320 0.30840 0.31005 0.31046 0.31215 Eigenvalues --- 0.32036 0.33152 0.33531 0.33553 0.33678 Eigenvalues --- 0.33688 0.34042 0.37755 0.40740 0.42729 Eigenvalues --- 0.44672 0.51690 0.53837 0.56280 0.96906 Eigenvalues --- 0.970461000.000001000.000001000.000001000.00000 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=-6.78674212D-02 EMin= 5.66179201D-03 Quartic linear search produced a step of 1.42542. Iteration 1 RMS(Cart)= 0.07862062 RMS(Int)= 0.03395314 Iteration 2 RMS(Cart)= 0.03799087 RMS(Int)= 0.00875816 Iteration 3 RMS(Cart)= 0.01203448 RMS(Int)= 0.00304796 Iteration 4 RMS(Cart)= 0.00008503 RMS(Int)= 0.00304771 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00304771 Iteration 1 RMS(Cart)= 0.00121931 RMS(Int)= 0.00040392 Iteration 2 RMS(Cart)= 0.00033851 RMS(Int)= 0.00044438 Iteration 3 RMS(Cart)= 0.00010503 RMS(Int)= 0.00047123 Iteration 4 RMS(Cart)= 0.00003275 RMS(Int)= 0.00048070 Iteration 5 RMS(Cart)= 0.00001021 RMS(Int)= 0.00048375 Iteration 6 RMS(Cart)= 0.00000318 RMS(Int)= 0.00048471 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00048501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83452 -0.00605 0.01059 -0.05004 -0.03954 2.79498 R2 2.30281 0.00049 0.00555 -0.00742 -0.00188 2.30093 R3 2.66925 -0.00087 0.00458 -0.01390 -0.00973 2.65952 R4 2.58872 0.01355 0.05042 -0.02354 0.02467 2.61340 R5 2.07559 0.02098 0.08554 -0.03168 0.05528 2.13087 R6 4.15740 0.08323 0.00000 0.00000 0.00000 4.15740 R7 2.83195 -0.00419 0.00314 -0.02762 -0.02418 2.80776 R8 2.15519 -0.00457 0.05256 -0.11986 -0.07282 2.08237 R9 4.15740 0.06459 0.00000 0.00000 0.00000 4.15740 R10 2.30133 0.00234 0.00334 -0.00001 0.00332 2.30466 R11 2.67026 -0.00171 0.00389 -0.01657 -0.01282 2.65744 R12 2.18297 0.06283 0.24887 0.20979 0.46043 2.64340 R13 2.62512 0.04891 0.20662 0.29835 0.50204 3.12716 R14 2.78512 0.01571 0.00863 0.06512 0.07312 2.85824 R15 2.55087 0.00739 0.01335 0.00358 0.01538 2.56624 R16 2.08433 0.00265 0.00481 0.00707 0.01188 2.09621 R17 2.87373 -0.00286 -0.00390 -0.01117 -0.01182 2.86191 R18 2.12998 -0.00198 0.00412 -0.01849 -0.01437 2.11562 R19 2.16844 0.01646 0.07028 -0.02343 0.04703 2.21547 R20 2.81933 0.00248 -0.02523 0.04995 0.02617 2.84550 R21 2.12699 -0.00153 -0.00002 -0.00910 -0.00912 2.11787 R22 2.16973 0.00271 -0.04166 0.05346 0.00984 2.17958 R23 2.53673 0.01771 0.01927 0.03088 0.05107 2.58780 R24 2.08197 0.00178 0.00148 0.00754 0.00902 2.09100 R25 2.71331 -0.00585 -0.02296 0.00472 -0.01894 2.69438 R26 2.08027 0.00041 0.00210 -0.00112 0.00098 2.08125 R27 2.08090 0.00071 0.00321 -0.00121 0.00199 2.08289 A1 2.35780 0.00019 0.00658 -0.00971 -0.00307 2.35473 A2 1.88305 0.00198 -0.00267 0.01886 0.01585 1.89890 A3 2.04229 -0.00219 -0.00394 -0.00933 -0.01327 2.02902 A4 1.88849 -0.00261 -0.00275 -0.01083 -0.01270 1.87579 A5 2.19118 0.01037 0.06427 -0.02353 0.03961 2.23079 A6 2.20258 -0.00799 -0.06253 0.03082 -0.03792 2.16466 A7 1.87471 -0.00129 -0.00937 0.01059 0.00043 1.87514 A8 2.26627 -0.00312 -0.00288 -0.01754 -0.02981 2.23646 A9 2.14209 0.00431 0.01249 0.00555 0.01625 2.15834 A10 2.35119 0.00105 -0.00015 0.00754 0.00711 2.35830 A11 1.89218 0.00065 0.00489 -0.00306 0.00202 1.89420 A12 2.03975 -0.00171 -0.00478 -0.00438 -0.00947 2.03028 A13 2.48632 -0.00770 -0.01283 -0.07236 -0.08909 2.39723 A14 1.91194 0.01839 0.11892 -0.02855 0.08313 1.99506 A15 1.88625 0.00126 0.00977 -0.01526 -0.00603 1.88021 A16 2.20381 0.00636 0.03410 -0.00530 0.02253 2.22634 A17 1.98912 -0.00194 -0.01357 0.00731 -0.00727 1.98185 A18 2.08927 -0.00471 -0.02164 -0.00633 -0.02916 2.06011 A19 1.96548 -0.00080 -0.03019 0.03952 0.00423 1.96970 A20 1.93956 0.00273 0.04846 -0.01336 0.03413 1.97369 A21 1.84584 -0.00378 -0.05905 -0.01144 -0.07223 1.77361 A22 1.92002 0.00345 0.01197 0.03292 0.04557 1.96558 A23 1.94980 -0.00479 0.00739 -0.07340 -0.07080 1.87900 A24 1.83807 0.00313 0.02516 0.02122 0.04968 1.88776 A25 2.04919 -0.00670 0.00108 -0.06260 -0.06684 1.98236 A26 1.93912 0.00392 0.02579 0.00497 0.02877 1.96789 A27 1.83378 0.00205 0.01569 0.00002 0.01879 1.85258 A28 1.85340 0.00400 0.02540 0.03758 0.06892 1.92232 A29 1.88008 -0.00462 -0.10254 0.04047 -0.06901 1.81107 A30 1.90464 0.00139 0.03567 -0.01943 0.01441 1.91905 A31 2.16288 0.00976 0.02888 0.03523 0.05741 2.22030 A32 2.00595 -0.00486 -0.01632 -0.01390 -0.03284 1.97311 A33 2.11434 -0.00494 -0.01227 -0.02194 -0.03712 2.07722 A34 2.08002 -0.00375 -0.02037 0.00378 -0.02007 2.05995 A35 2.13995 0.00123 0.01090 -0.01020 0.00115 2.14110 A36 2.06266 0.00237 0.00884 0.00468 0.01351 2.07617 A37 2.10264 -0.00573 -0.01585 -0.02197 -0.04415 2.05849 A38 2.12708 0.00163 0.00631 0.00154 0.00885 2.13593 A39 2.05345 0.00407 0.00964 0.02008 0.03127 2.08472 A40 1.88565 0.01040 -0.04015 0.06948 0.01613 1.90178 A41 1.78772 0.02086 0.07785 -0.00934 0.06755 1.85527 D1 3.11811 -0.00218 -0.02191 -0.01121 -0.03384 3.08427 D2 0.02085 0.00358 0.01087 0.07116 0.08384 0.10469 D3 -0.01334 -0.00072 -0.01905 0.01225 -0.00614 -0.01948 D4 -3.11060 0.00505 0.01373 0.09462 0.11154 -2.99906 D5 0.00805 0.00123 0.01166 0.01059 0.02261 0.03066 D6 -3.12550 0.00238 0.01387 0.02922 0.04446 -3.08105 D7 0.01272 -0.00002 0.01802 -0.02855 -0.01188 0.00084 D8 -3.11259 0.00706 0.07731 0.06972 0.14310 -2.96949 D9 3.10961 -0.00524 -0.01300 -0.11336 -0.12155 2.98806 D10 -0.01570 0.00184 0.04630 -0.01510 0.03343 0.01773 D11 -2.41192 -0.00530 -0.04740 0.04286 -0.00770 -2.41961 D12 0.78187 0.00123 -0.01000 0.14122 0.12684 0.90871 D13 -3.13689 0.00219 0.01905 0.02581 0.04617 -3.09073 D14 -0.00804 0.00076 -0.01123 0.03574 0.02609 0.01805 D15 -0.01016 -0.00435 -0.03483 -0.06415 -0.10072 -0.11089 D16 3.11869 -0.00578 -0.06511 -0.05422 -0.12080 2.99789 D17 -0.35462 -0.00629 0.00371 -0.18282 -0.18203 -0.53664 D18 2.80545 0.00180 0.07065 -0.07134 -0.00388 2.80157 D19 -0.00045 -0.00119 -0.00088 -0.02774 -0.02960 -0.03005 D20 3.13100 -0.00231 -0.02501 -0.01973 -0.04529 3.08571 D21 0.54868 -0.00717 -0.11053 0.05495 -0.05920 0.48948 D22 -1.11744 -0.00307 -0.04925 0.19970 0.15117 -0.96628 D23 -0.06844 -0.01210 -0.06120 -0.15894 -0.21877 -0.28722 D24 2.09474 -0.00607 -0.03076 -0.09633 -0.12527 1.96947 D25 -2.20258 -0.00316 -0.00887 -0.08407 -0.09192 -2.29450 D26 3.12132 -0.00486 -0.02364 -0.05286 -0.07688 3.04444 D27 -0.99868 0.00118 0.00680 0.00975 0.01661 -0.98206 D28 0.98719 0.00409 0.02869 0.02201 0.04997 1.03716 D29 0.04224 0.01094 0.06634 0.14029 0.20239 0.24463 D30 -3.10685 0.00627 0.03376 0.08319 0.11267 -2.99417 D31 3.13315 0.00340 0.02697 0.02902 0.05558 -3.09445 D32 -0.01594 -0.00127 -0.00561 -0.02808 -0.03413 -0.05007 D33 0.03638 0.00205 -0.00202 0.03360 0.02941 0.06579 D34 2.17387 0.00565 0.05478 0.04023 0.09434 2.26821 D35 -2.05189 0.01048 0.11772 0.01971 0.13901 -1.91289 D36 -2.13758 -0.00355 -0.05254 -0.00268 -0.05748 -2.19505 D37 -0.00009 0.00005 0.00425 0.00395 0.00745 0.00736 D38 2.05733 0.00488 0.06719 -0.01656 0.05212 2.10945 D39 2.11077 -0.00667 -0.09507 -0.00503 -0.10208 2.00869 D40 -2.03493 -0.00307 -0.03828 0.00159 -0.03715 -2.07208 D41 0.02249 0.00176 0.02466 -0.01892 0.00752 0.03001 D42 0.73807 -0.00588 -0.10316 -0.02509 -0.12326 0.61481 D43 -1.40606 0.00042 -0.02954 -0.02262 -0.05241 -1.45848 D44 2.79319 -0.00307 -0.06265 -0.03568 -0.09695 2.69624 D45 0.01927 0.00854 0.06181 0.10926 0.16992 0.18919 D46 -3.12783 0.00090 0.02302 -0.01709 0.00237 -3.12546 D47 -2.16160 0.00476 0.00643 0.11609 0.12450 -2.03710 D48 0.97449 -0.00288 -0.03235 -0.01026 -0.04305 0.93144 D49 2.08291 0.00339 0.00157 0.09991 0.10977 2.19268 D50 -1.06418 -0.00425 -0.03721 -0.02644 -0.05779 -1.12197 D51 1.94799 -0.01315 -0.10168 -0.03229 -0.12928 1.81870 D52 -0.24957 -0.00377 -0.05166 0.01948 -0.02578 -0.27535 D53 -2.25456 -0.00674 -0.04673 -0.03622 -0.07647 -2.33103 D54 -0.05046 -0.01054 -0.06261 -0.13947 -0.20129 -0.25175 D55 3.12770 -0.00598 -0.03442 -0.08264 -0.11937 3.00834 D56 3.09696 -0.00245 -0.02153 -0.00564 -0.02492 3.07204 D57 -0.00806 0.00212 0.00667 0.05119 0.05700 0.04894 D58 0.02130 0.00073 -0.00086 0.01599 0.01045 0.03174 D59 -3.11311 0.00522 0.03037 0.07080 0.09753 -3.01558 D60 3.12794 -0.00365 -0.02776 -0.03863 -0.06857 3.05936 D61 -0.00647 0.00084 0.00346 0.01618 0.01851 0.01204 Item Value Threshold Converged? Maximum Force 0.056816 0.000450 NO RMS Force 0.008952 0.000300 NO Maximum Displacement 0.306908 0.001800 NO RMS Displacement 0.098352 0.001200 NO Predicted change in Energy=-4.698649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103254 4.844451 -0.845610 2 6 0 -1.523774 3.615026 -0.262274 3 6 0 -0.150766 3.777529 -0.230786 4 6 0 0.151994 5.118057 -0.795525 5 1 0 -2.049692 2.644356 -0.032690 6 1 0 0.618888 3.022251 -0.003922 7 8 0 -3.226506 5.207949 -1.143473 8 8 0 1.170428 5.742522 -1.040859 9 8 0 -1.060572 5.744500 -1.134369 10 6 0 -2.416599 3.611980 1.748411 11 6 0 -1.760892 2.267769 1.973918 12 6 0 -0.249504 2.351227 2.022124 13 6 0 0.279463 3.757796 1.926647 14 6 0 -0.439128 4.920417 2.011573 15 6 0 -1.858106 4.840843 1.897194 16 1 0 -3.515980 3.551798 1.613475 17 1 0 -2.189411 1.711054 2.845583 18 1 0 0.184728 1.835582 2.917437 19 1 0 1.384688 3.807302 1.946348 20 1 0 0.037598 5.912338 2.053956 21 1 0 -2.450141 5.768913 1.841821 22 1 0 0.130419 1.848933 1.055868 23 1 0 -2.054350 1.694559 0.994236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479042 0.000000 3 C 2.308363 1.382950 0.000000 4 C 2.272336 2.313365 1.485803 0.000000 5 H 2.346087 1.127607 2.220190 3.398314 0.000000 6 H 3.382146 2.238109 1.101943 2.288455 2.695358 7 O 1.217600 2.492631 3.512731 3.397560 3.031623 8 O 3.400242 3.520108 2.502593 1.219571 4.580853 9 O 1.407357 2.347289 2.348017 1.406258 3.435541 10 C 2.888964 2.200000 3.013076 3.916318 2.059912 11 C 3.834871 2.621427 3.119711 4.410565 2.061965 12 C 4.228055 2.905069 2.668274 3.969344 2.747519 13 C 3.813602 2.839616 2.200000 3.045780 3.240943 14 C 3.307351 2.837408 2.533282 2.875463 3.457366 15 C 2.753739 2.505535 2.928130 3.371659 2.930138 16 H 3.116704 2.737026 3.844075 4.659451 2.383969 17 H 4.842572 3.704991 4.229709 5.508858 3.029031 18 H 5.333730 4.024421 3.714165 4.955987 3.788140 19 H 4.586551 3.657067 2.664286 3.279556 4.130860 20 H 3.759136 3.616690 3.132560 2.960323 4.403473 21 H 2.863082 3.150333 3.680819 3.761690 3.665652 22 H 4.192617 2.755528 2.335385 3.757032 2.563307 23 H 3.648184 2.355530 3.076211 4.448768 1.398826 6 7 8 9 10 6 H 0.000000 7 O 4.567593 0.000000 8 O 2.962989 4.430500 0.000000 9 O 3.392511 2.231421 2.232960 0.000000 10 C 3.554242 3.400891 5.018566 3.833649 0.000000 11 C 3.185034 4.528886 5.454853 4.715882 1.512517 12 C 2.304178 5.200423 4.785284 4.704846 2.522047 13 C 2.093640 4.880614 3.679544 3.887480 2.705879 14 C 2.963891 4.219770 3.547375 3.310929 2.385718 15 C 3.613450 3.354540 4.314765 3.262365 1.357997 16 H 4.471412 3.229147 5.814394 4.288078 1.109264 17 H 4.210162 5.405221 6.530366 5.777801 2.206563 18 H 3.182926 6.284932 5.648353 5.766068 3.359928 19 H 2.237478 5.724676 3.565724 4.384387 3.811445 20 H 3.595185 4.623212 3.300003 3.376323 3.377586 21 H 4.513297 3.135187 4.628073 3.284692 2.159215 22 H 1.654821 5.233453 4.542897 4.625044 3.174154 23 H 3.147267 4.276408 5.561188 4.681942 2.092011 11 12 13 14 15 11 C 0.000000 12 C 1.514457 0.000000 13 C 2.526947 1.505775 0.000000 14 C 2.963953 2.576200 1.369406 0.000000 15 C 2.576052 2.966715 2.396468 1.425803 0.000000 16 H 2.204310 3.504030 3.813909 3.390961 2.119122 17 H 1.119536 2.202532 3.336006 3.749543 3.287063 18 H 2.205096 1.120729 2.164613 3.275057 3.774343 19 H 3.502227 2.190086 1.106509 2.137659 3.403871 20 H 4.064954 3.572807 2.171809 1.101350 2.183202 21 H 3.570787 4.068892 3.391537 2.189276 1.102218 22 H 2.143664 1.153382 2.103385 3.266768 3.689660 23 H 1.172375 2.178356 3.251618 3.748343 3.279169 16 17 18 19 20 16 H 0.000000 17 H 2.581901 0.000000 18 H 4.282634 2.378488 0.000000 19 H 4.918601 4.239937 2.504116 0.000000 20 H 4.288833 4.820480 4.169795 2.501481 0.000000 21 H 2.470578 4.188286 4.854954 4.308684 2.500883 22 H 4.062868 2.933207 1.862409 2.490252 4.185218 23 H 2.443186 1.856340 2.955006 4.146949 4.825859 21 22 23 21 H 0.000000 22 H 4.758493 0.000000 23 H 4.180360 2.191083 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 1.330648 1.205549 -0.273780 2 6 0 0.139664 0.607084 -0.914843 3 6 0 0.303580 -0.765983 -0.895660 4 6 0 1.605376 -1.049837 -0.238115 5 1 0 -0.683469 1.136504 -1.474901 6 1 0 -0.300633 -1.530734 -1.409821 7 8 0 1.720318 2.341859 -0.075021 8 8 0 2.252819 -2.055909 -0.001496 9 8 0 2.187169 0.171142 0.146968 10 6 0 -1.472128 1.280392 0.422610 11 6 0 -2.454244 0.647960 -0.538216 12 6 0 -2.344525 -0.861866 -0.582562 13 6 0 -1.349640 -1.422609 0.398831 14 6 0 -0.726051 -0.754897 1.418914 15 6 0 -0.776404 0.670014 1.416372 16 1 0 -1.474409 2.389254 0.392808 17 1 0 -3.506237 0.998915 -0.384911 18 1 0 -3.335045 -1.372149 -0.462082 19 1 0 -1.264664 -2.524666 0.347747 20 1 0 -0.102788 -1.265069 2.170072 21 1 0 -0.184567 1.234433 2.155320 22 1 0 -1.891091 -1.120407 -1.611078 23 1 0 -2.077216 1.062333 -1.568075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2859513 0.8510683 0.6433641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1747730160 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.701477829529E-02 A.U. after 15 cycles Convg = 0.4289D-08 -V/T = 0.9999 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 -0.003829984 -0.002079646 -0.004887715 2 6 0.013191716 -0.019902318 -0.029322428 3 6 -0.005439691 -0.004947618 -0.025444628 4 6 0.004948202 0.000591868 -0.001411316 5 1 0.002980041 0.025361019 -0.041516767 6 1 0.002768362 0.009056104 -0.024157934 7 8 -0.006265814 0.002660133 -0.000633997 8 8 0.000887766 0.000475919 0.000810691 9 8 -0.000300362 0.004048029 -0.002548787 10 6 -0.023372198 -0.010759074 0.038140644 11 6 -0.007990843 0.008390285 -0.011668251 12 6 0.001463815 0.010656341 -0.010614226 13 6 0.009673010 0.005183120 0.035366789 14 6 0.003998335 -0.008480187 0.009703893 15 6 0.004319594 0.001029209 0.013324520 16 1 0.002111706 -0.001543364 -0.001663393 17 1 0.000581812 0.005691603 -0.001041811 18 1 -0.002222654 0.001596481 -0.002060280 19 1 -0.000387640 0.000641922 0.000562512 20 1 0.001212269 -0.002265410 0.000803110 21 1 0.000082466 -0.001667735 0.000067638 22 1 -0.001656613 -0.010905747 0.023596373 23 1 0.003246706 -0.012830935 0.034595363 ------------------------------------------------------------------- Cartesian Forces: Max 0.041516767 RMS 0.013079535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048122049 RMS 0.007942818 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= -5.47D-02 DEPred=-4.70D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1338D+00 Trust test= 1.16D+00 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00885 0.00948 0.00987 0.01191 Eigenvalues --- 0.01302 0.01408 0.01492 0.01530 0.01711 Eigenvalues --- 0.01832 0.02149 0.02203 0.02486 0.03410 Eigenvalues --- 0.04351 0.04561 0.05510 0.05815 0.07167 Eigenvalues --- 0.07587 0.07768 0.09363 0.10365 0.11906 Eigenvalues --- 0.15493 0.15704 0.15766 0.15896 0.15930 Eigenvalues --- 0.16819 0.17112 0.21452 0.21757 0.22485 Eigenvalues --- 0.24532 0.24982 0.24989 0.26037 0.27947 Eigenvalues --- 0.29955 0.30913 0.31006 0.31143 0.31222 Eigenvalues --- 0.31703 0.33145 0.33552 0.33568 0.33678 Eigenvalues --- 0.33689 0.36355 0.37922 0.40928 0.42707 Eigenvalues --- 0.43502 0.50516 0.53344 0.57038 0.96901 Eigenvalues --- 0.970921000.000001000.000001000.000001000.00000 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=-3.47291207D-02 EMin= 5.59897903D-03 Quartic linear search produced a step of 0.42602. Iteration 1 RMS(Cart)= 0.12193665 RMS(Int)= 0.01415886 Iteration 2 RMS(Cart)= 0.01917411 RMS(Int)= 0.00370639 Iteration 3 RMS(Cart)= 0.00025738 RMS(Int)= 0.00370086 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00370086 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00370086 Iteration 1 RMS(Cart)= 0.00116096 RMS(Int)= 0.00043240 Iteration 2 RMS(Cart)= 0.00035957 RMS(Int)= 0.00047646 Iteration 3 RMS(Cart)= 0.00011190 RMS(Int)= 0.00050577 Iteration 4 RMS(Cart)= 0.00003482 RMS(Int)= 0.00051608 Iteration 5 RMS(Cart)= 0.00001084 RMS(Int)= 0.00051940 Iteration 6 RMS(Cart)= 0.00000337 RMS(Int)= 0.00052044 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00052076 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00052086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79498 0.00675 -0.01684 0.02633 0.00885 2.80384 R2 2.30093 0.00673 -0.00080 0.00862 0.00782 2.30875 R3 2.65952 0.00491 -0.00415 0.01331 0.00878 2.66830 R4 2.61340 0.00629 0.01051 0.01178 0.02164 2.63504 R5 2.13087 -0.01951 0.02355 -0.07274 -0.04734 2.08353 R6 4.15740 0.04812 0.00000 0.00000 0.00000 4.15740 R7 2.80776 0.00389 -0.01030 0.01676 0.00707 2.81483 R8 2.08237 -0.00387 -0.03102 -0.00790 -0.04351 2.03886 R9 4.15740 0.04687 0.00000 0.00000 0.00000 4.15740 R10 2.30466 0.00082 0.00142 0.00070 0.00212 2.30678 R11 2.65744 0.00561 -0.00546 0.01633 0.01133 2.66878 R12 2.64340 0.02619 0.19616 0.12051 0.31765 2.96105 R13 3.12716 0.01203 0.21388 0.07794 0.29043 3.41758 R14 2.85824 -0.01223 0.03115 -0.04526 -0.01495 2.84329 R15 2.56624 0.00457 0.00655 0.00990 0.01409 2.58033 R16 2.09621 -0.00181 0.00506 -0.00727 -0.00220 2.09400 R17 2.86191 0.00306 -0.00504 0.01083 0.00779 2.86970 R18 2.11562 -0.00386 -0.00612 -0.01303 -0.01916 2.09646 R19 2.21547 -0.00454 0.02004 -0.02537 -0.00625 2.20922 R20 2.84550 -0.00451 0.01115 -0.02140 -0.00849 2.83701 R21 2.11787 -0.00324 -0.00388 -0.01117 -0.01505 2.10282 R22 2.17958 -0.00752 0.00419 -0.04772 -0.04208 2.13750 R23 2.58780 -0.01191 0.02176 -0.03058 -0.00714 2.58067 R24 2.09100 -0.00035 0.00384 -0.00199 0.00186 2.09286 R25 2.69438 0.00119 -0.00807 0.00586 -0.00299 2.69139 R26 2.08125 -0.00148 0.00042 -0.00518 -0.00476 2.07649 R27 2.08289 -0.00145 0.00085 -0.00516 -0.00431 2.07858 A1 2.35473 0.00131 -0.00131 0.00702 0.00617 2.36090 A2 1.89890 -0.00207 0.00675 -0.01189 -0.00624 1.89266 A3 2.02902 0.00078 -0.00565 0.00557 0.00034 2.02936 A4 1.87579 0.00144 -0.00541 0.01136 0.00814 1.88392 A5 2.23079 -0.00491 0.01687 -0.02922 -0.01197 2.21882 A6 2.16466 0.00320 -0.01616 0.01241 -0.01205 2.15260 A7 1.87514 -0.00112 0.00018 -0.00869 -0.01057 1.86457 A8 2.23646 0.00330 -0.01270 0.02322 -0.00488 2.23158 A9 2.15834 -0.00286 0.00692 -0.03022 -0.02343 2.13491 A10 2.35830 -0.00074 0.00303 -0.00494 -0.00244 2.35586 A11 1.89420 0.00058 0.00086 0.00394 0.00546 1.89965 A12 2.03028 0.00014 -0.00403 0.00044 -0.00410 2.02619 A13 2.39723 -0.01475 -0.03796 -0.13931 -0.18271 2.21451 A14 1.99506 -0.00481 0.03541 -0.04578 -0.02317 1.97189 A15 1.88021 0.00116 -0.00257 0.00500 0.00230 1.88251 A16 2.22634 -0.00740 0.00960 -0.04254 -0.04089 2.18545 A17 1.98185 0.00180 -0.00310 0.00359 -0.00214 1.97971 A18 2.06011 0.00493 -0.01242 0.02470 0.01008 2.07019 A19 1.96970 0.00086 0.00180 -0.00507 -0.00821 1.96149 A20 1.97369 -0.00516 0.01454 -0.04808 -0.03520 1.93849 A21 1.77361 0.00901 -0.03077 0.09883 0.07088 1.84448 A22 1.96558 0.00165 0.01941 -0.00293 0.01976 1.98534 A23 1.87900 -0.00328 -0.03016 0.00209 -0.03253 1.84647 A24 1.88776 -0.00255 0.02117 -0.03402 -0.01040 1.87736 A25 1.98236 0.00447 -0.02848 0.02965 -0.00611 1.97624 A26 1.96789 0.00070 0.01226 -0.00810 0.00470 1.97259 A27 1.85258 -0.00254 0.00801 0.00070 0.01497 1.86755 A28 1.92232 -0.00578 0.02936 -0.03640 -0.00232 1.92000 A29 1.81107 0.00643 -0.02940 0.04532 0.01229 1.82336 A30 1.91905 -0.00291 0.00614 -0.02721 -0.02352 1.89554 A31 2.22030 -0.00545 0.02446 -0.04548 -0.03164 2.18865 A32 1.97311 0.00323 -0.01399 0.01964 0.00074 1.97385 A33 2.07722 0.00136 -0.01581 0.00859 -0.01269 2.06452 A34 2.05995 0.00184 -0.00855 0.00162 -0.01082 2.04913 A35 2.14110 -0.00303 0.00049 -0.01498 -0.01358 2.12752 A36 2.07617 0.00114 0.00576 0.01085 0.01705 2.09322 A37 2.05849 0.00373 -0.01881 0.02103 -0.00642 2.05207 A38 2.13593 -0.00267 0.00377 -0.01606 -0.01036 2.12557 A39 2.08472 -0.00121 0.01332 -0.00829 0.00733 2.09205 A40 1.90178 0.00434 0.00687 -0.04992 -0.05142 1.85036 A41 1.85527 0.01455 0.02878 0.03134 0.05826 1.91354 D1 3.08427 0.00021 -0.01442 0.00663 -0.00772 3.07654 D2 0.10469 0.00159 0.03572 0.04121 0.07738 0.18207 D3 -0.01948 -0.00052 -0.00261 -0.01789 -0.01884 -0.03831 D4 -2.99906 0.00086 0.04752 0.01669 0.06627 -2.93279 D5 0.03066 0.00048 0.00963 0.01222 0.02126 0.05192 D6 -3.08105 -0.00012 0.01894 -0.00726 0.01236 -3.06869 D7 0.00084 0.00035 -0.00506 0.01583 0.00870 0.00954 D8 -2.96949 0.00511 0.06096 0.12012 0.17763 -2.79186 D9 2.98806 -0.00189 -0.05178 -0.02193 -0.07253 2.91553 D10 0.01773 0.00286 0.01424 0.08236 0.09639 0.11413 D11 -2.41961 0.00077 -0.00328 0.05418 0.04259 -2.37702 D12 0.90871 0.00269 0.05403 0.09506 0.13815 1.04685 D13 -3.09073 0.00075 0.01967 0.01448 0.03456 -3.05616 D14 0.01805 -0.00005 0.01111 -0.00868 0.00428 0.02234 D15 -0.11089 -0.00300 -0.04291 -0.07766 -0.12070 -0.23159 D16 2.99789 -0.00381 -0.05147 -0.10081 -0.15097 2.84691 D17 -0.53664 -0.00766 -0.07755 -0.16023 -0.24217 -0.77881 D18 2.80157 -0.00249 -0.00165 -0.04359 -0.05123 2.75034 D19 -0.03005 -0.00032 -0.01261 -0.00282 -0.01623 -0.04628 D20 3.08571 -0.00098 -0.01930 -0.02118 -0.04007 3.04564 D21 0.48948 -0.00364 -0.02522 -0.12885 -0.15671 0.33277 D22 -0.96628 -0.00689 0.06440 0.05491 0.11299 -0.85329 D23 -0.28722 -0.00346 -0.09320 -0.08730 -0.17865 -0.46587 D24 1.96947 -0.00499 -0.05337 -0.13892 -0.18881 1.78066 D25 -2.29450 -0.00506 -0.03916 -0.14304 -0.17713 -2.47163 D26 3.04444 0.00006 -0.03275 -0.00064 -0.03471 3.00973 D27 -0.98206 -0.00147 0.00708 -0.05226 -0.04487 -1.02694 D28 1.03716 -0.00154 0.02129 -0.05638 -0.03319 1.00397 D29 0.24463 0.00507 0.08622 0.10651 0.19108 0.43571 D30 -2.99417 0.00322 0.04800 0.06642 0.11210 -2.88208 D31 -3.09445 0.00105 0.02368 0.01406 0.03884 -3.05561 D32 -0.05007 -0.00081 -0.01454 -0.02603 -0.04014 -0.09021 D33 0.06579 -0.00022 0.01253 -0.01492 -0.00408 0.06171 D34 2.26821 -0.00385 0.04019 -0.04702 -0.00842 2.25979 D35 -1.91289 -0.00868 0.05922 -0.08476 -0.02481 -1.93770 D36 -2.19505 0.00479 -0.02449 0.05961 0.03497 -2.16008 D37 0.00736 0.00117 0.00318 0.02752 0.03063 0.03799 D38 2.10945 -0.00367 0.02221 -0.01023 0.01423 2.12368 D39 2.00869 0.00911 -0.04349 0.10207 0.05758 2.06627 D40 -2.07208 0.00549 -0.01583 0.06998 0.05324 -2.01884 D41 0.03001 0.00065 0.00320 0.03223 0.03684 0.06685 D42 0.61481 0.00174 -0.05251 -0.00401 -0.04926 0.56555 D43 -1.45848 -0.00218 -0.02233 -0.04623 -0.05941 -1.51789 D44 2.69624 -0.00076 -0.04130 -0.02421 -0.05868 2.63756 D45 0.18919 0.00529 0.07239 0.11496 0.18719 0.37638 D46 -3.12546 -0.00036 0.00101 -0.00106 -0.00205 -3.12751 D47 -2.03710 0.00560 0.05304 0.13255 0.18762 -1.84948 D48 0.93144 -0.00005 -0.01834 0.01653 -0.00162 0.92982 D49 2.19268 0.00821 0.04676 0.15670 0.20944 2.40212 D50 -1.12197 0.00256 -0.02462 0.04068 0.02020 -1.10177 D51 1.81870 -0.00098 -0.05508 -0.04396 -0.09935 1.71935 D52 -0.27535 -0.00796 -0.01098 -0.09946 -0.10534 -0.38069 D53 -2.33103 -0.00335 -0.03258 -0.06885 -0.09815 -2.42919 D54 -0.25175 -0.00436 -0.08575 -0.10570 -0.19016 -0.44191 D55 3.00834 -0.00392 -0.05085 -0.08168 -0.13377 2.87457 D56 3.07204 0.00148 -0.01062 0.01592 0.00691 3.07895 D57 0.04894 0.00192 0.02428 0.03994 0.06330 0.11224 D58 0.03174 -0.00046 0.00445 -0.00422 -0.00311 0.02864 D59 -3.01558 0.00144 0.04155 0.03516 0.07530 -2.94029 D60 3.05936 -0.00117 -0.02921 -0.02910 -0.06043 2.99893 D61 0.01204 0.00072 0.00788 0.01028 0.01797 0.03001 Item Value Threshold Converged? Maximum Force 0.023655 0.000450 NO RMS Force 0.005108 0.000300 NO Maximum Displacement 0.489363 0.001800 NO RMS Displacement 0.121405 0.001200 NO Predicted change in Energy=-2.338977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182494 4.757424 -1.002967 2 6 0 -1.580779 3.561609 -0.363114 3 6 0 -0.213801 3.794745 -0.216903 4 6 0 0.051598 5.157216 -0.757247 5 1 0 -2.041851 2.567086 -0.244942 6 1 0 0.570510 3.067550 -0.075089 7 8 0 -3.296749 5.059930 -1.402432 8 8 0 1.052147 5.829882 -0.948331 9 8 0 -1.168586 5.722435 -1.188693 10 6 0 -2.349328 3.675133 1.695149 11 6 0 -1.759990 2.318586 1.971363 12 6 0 -0.243646 2.351299 2.046980 13 6 0 0.326134 3.733965 1.914945 14 6 0 -0.351150 4.895049 2.156015 15 6 0 -1.768718 4.867164 2.021368 16 1 0 -3.440689 3.650934 1.504813 17 1 0 -2.241247 1.846600 2.852492 18 1 0 0.157161 1.860060 2.961465 19 1 0 1.432685 3.753565 1.956165 20 1 0 0.168699 5.854646 2.283918 21 1 0 -2.337160 5.808821 2.017346 22 1 0 0.144754 1.797754 1.140251 23 1 0 -2.017967 1.665701 1.036532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483727 0.000000 3 C 2.328175 1.394403 0.000000 4 C 2.282844 2.316454 1.489542 0.000000 5 H 2.322060 1.102555 2.202204 3.369534 0.000000 6 H 3.360902 2.226005 1.078920 2.258609 2.665285 7 O 1.221739 2.503937 3.537053 3.411328 3.021394 8 O 3.408234 3.524180 2.505872 1.220693 4.551200 9 O 1.412002 2.349607 2.360504 1.412256 3.407270 10 C 2.911875 2.200000 2.868925 3.738350 2.255274 11 C 3.869506 2.650849 3.059126 4.334165 2.247933 12 C 4.341744 3.010203 2.685069 3.977943 2.921131 13 C 3.981820 2.975832 2.200000 3.040004 3.410876 14 C 3.654028 3.104200 2.619212 2.952631 3.747329 15 C 3.054481 2.724987 2.928773 3.334424 3.240544 16 H 3.016013 2.637498 3.660300 4.425141 2.488597 17 H 4.831243 3.703727 4.162571 5.408099 3.186370 18 H 5.439248 4.119287 3.739337 4.971036 3.951782 19 H 4.778463 3.807475 2.726689 3.352647 4.280771 20 H 4.187555 3.914776 3.262454 3.122309 4.699970 21 H 3.201819 3.359861 3.681986 3.718753 3.964089 22 H 4.332333 2.889421 2.440984 3.859425 2.700347 23 H 3.707475 2.396791 3.059239 4.437502 1.566920 6 7 8 9 10 6 H 0.000000 7 O 4.548309 0.000000 8 O 2.936836 4.439813 0.000000 9 O 3.363478 2.239124 2.236286 0.000000 10 C 3.468192 3.522823 4.816738 3.728558 0.000000 11 C 3.190633 4.610758 5.363015 4.682083 1.504604 12 C 2.383074 5.343834 4.769854 4.763365 2.512015 13 C 2.112833 5.088070 3.621921 3.977533 2.685120 14 C 3.027711 4.622368 3.532721 3.541163 2.386065 15 C 3.620184 3.754257 4.207520 3.375817 1.365454 16 H 4.350419 3.233893 5.563390 4.087608 1.108098 17 H 4.238800 5.435435 6.415547 5.701217 2.166716 18 H 3.293865 6.419677 5.643314 5.822315 3.343730 19 H 2.310834 5.945949 3.590543 4.531356 3.791820 20 H 3.673455 5.121532 3.350901 3.723552 3.381920 21 H 4.510809 3.629950 4.503675 3.413461 2.157912 22 H 1.808508 5.380611 4.630723 4.748890 3.170632 23 H 3.146601 4.370883 5.541272 4.704271 2.140419 11 12 13 14 15 11 C 0.000000 12 C 1.518580 0.000000 13 C 2.521586 1.501283 0.000000 14 C 2.942293 2.548355 1.365630 0.000000 15 C 2.549084 2.942122 2.384088 1.424222 0.000000 16 H 2.194896 3.493433 3.789994 3.393690 2.131087 17 H 1.109400 2.212234 3.321534 3.653846 3.168258 18 H 2.205904 1.112764 2.152970 3.180926 3.692624 19 H 3.500367 2.187392 1.107491 2.127203 3.390182 20 H 4.039957 3.535479 2.158289 1.098830 2.190351 21 H 3.537934 4.042046 3.377669 2.190535 1.099936 22 H 2.142443 1.131116 2.093314 3.297110 3.722771 23 H 1.169068 2.153895 3.247174 3.802659 3.358779 16 17 18 19 20 16 H 0.000000 17 H 2.551572 0.000000 18 H 4.274761 2.400920 0.000000 19 H 4.895306 4.235291 2.494585 0.000000 20 H 4.300120 4.711215 4.051656 2.473787 0.000000 21 H 2.477285 4.050415 4.765051 4.294129 2.520414 22 H 4.052478 2.937202 1.822321 2.479854 4.215082 23 H 2.486880 1.838556 2.911069 4.136653 4.887202 21 22 23 21 H 0.000000 22 H 4.797692 0.000000 23 H 4.269581 2.169230 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 -1.561121 -1.118910 -0.213684 2 6 0 -0.302988 -0.742045 -0.903988 3 6 0 -0.230457 0.650126 -0.934963 4 6 0 -1.448135 1.160911 -0.245693 5 1 0 0.345037 -1.396163 -1.510471 6 1 0 0.362997 1.267846 -1.590936 7 8 0 -2.135408 -2.168912 0.031955 8 8 0 -1.930154 2.265378 -0.051002 9 8 0 -2.209430 0.061938 0.209449 10 6 0 1.240254 -1.309390 0.557697 11 6 0 2.298371 -1.006833 -0.468305 12 6 0 2.441484 0.482219 -0.729704 13 6 0 1.561823 1.324723 0.147926 14 6 0 1.029989 0.933757 1.343436 15 6 0 0.843000 -0.462577 1.552464 16 1 0 1.027944 -2.391579 0.665741 17 1 0 3.254260 -1.510064 -0.215714 18 1 0 3.494501 0.836123 -0.665280 19 1 0 1.657498 2.409376 -0.054340 20 1 0 0.604982 1.656278 2.053901 21 1 0 0.249357 -0.813468 2.409390 22 1 0 2.060369 0.672206 -1.777596 23 1 0 1.909683 -1.469670 -1.469017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599175 0.8257287 0.6323540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1151115592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.293488394671E-01 A.U. after 19 cycles Convg = 0.5162D-08 -V/T = 0.9994 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 -0.003179515 0.001526000 -0.000774481 2 6 0.019894018 -0.003751990 -0.009465211 3 6 -0.016350137 0.006315398 -0.029496666 4 6 0.001197882 0.002718394 -0.003375162 5 1 -0.004209611 0.012046832 -0.023719319 6 1 0.010788924 -0.004033797 -0.013797302 7 8 0.004543594 -0.001226330 0.002513660 8 8 -0.002179157 -0.000743765 0.002252221 9 8 0.000602158 -0.002287198 -0.000223431 10 6 -0.023202097 -0.009533606 0.026881660 11 6 0.000813679 0.003538837 -0.023455485 12 6 -0.002148694 0.011857376 -0.010615080 13 6 0.014704297 -0.004608940 0.037878050 14 6 -0.010281496 0.000205810 -0.001389975 15 6 0.007125668 -0.000523777 0.002790355 16 1 0.001812921 -0.000272908 -0.002302090 17 1 0.000199595 0.000841093 0.005205613 18 1 -0.001049188 -0.000265042 0.004083547 19 1 -0.000326290 0.000086404 -0.004873534 20 1 0.000217279 0.000397092 0.000792949 21 1 -0.000004096 -0.000256029 0.001349676 22 1 0.001426492 -0.010849477 0.009396487 23 1 -0.000396229 -0.001180377 0.030343516 ------------------------------------------------------------------- Cartesian Forces: Max 0.037878050 RMS 0.010785126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026409817 RMS 0.005400635 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.23D-02 DEPred=-2.34D-02 R= 9.55D-01 SS= 1.41D+00 RLast= 9.24D-01 DXNew= 1.4270D+00 2.7706D+00 Trust test= 9.55D-01 RLast= 9.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00944 0.00979 0.01005 0.01226 Eigenvalues --- 0.01381 0.01520 0.01565 0.01720 0.01781 Eigenvalues --- 0.02116 0.02187 0.02371 0.02496 0.03501 Eigenvalues --- 0.03771 0.04912 0.05168 0.06193 0.06882 Eigenvalues --- 0.07516 0.07796 0.08868 0.10588 0.13665 Eigenvalues --- 0.14648 0.15026 0.15160 0.15723 0.15827 Eigenvalues --- 0.16955 0.17692 0.20612 0.21727 0.22156 Eigenvalues --- 0.24510 0.24957 0.24992 0.27589 0.27924 Eigenvalues --- 0.30158 0.30911 0.30994 0.31046 0.31386 Eigenvalues --- 0.31627 0.33529 0.33552 0.33642 0.33686 Eigenvalues --- 0.33768 0.36187 0.37787 0.41081 0.42709 Eigenvalues --- 0.43315 0.50889 0.52998 0.58271 0.96915 Eigenvalues --- 0.976141000.000001000.000001000.000001000.00000 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=-2.17993668D-02 EMin= 4.91431577D-03 Quartic linear search produced a step of 0.30387. Iteration 1 RMS(Cart)= 0.09292459 RMS(Int)= 0.01468731 Iteration 2 RMS(Cart)= 0.02591815 RMS(Int)= 0.00276026 Iteration 3 RMS(Cart)= 0.00032812 RMS(Int)= 0.00275070 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00275070 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00275070 Iteration 1 RMS(Cart)= 0.00046752 RMS(Int)= 0.00017439 Iteration 2 RMS(Cart)= 0.00014534 RMS(Int)= 0.00019217 Iteration 3 RMS(Cart)= 0.00004522 RMS(Int)= 0.00020400 Iteration 4 RMS(Cart)= 0.00001407 RMS(Int)= 0.00020816 Iteration 5 RMS(Cart)= 0.00000438 RMS(Int)= 0.00020950 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00020992 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80384 -0.00094 0.00269 0.01275 0.01525 2.81909 R2 2.30875 -0.00527 0.00238 -0.00051 0.00186 2.31062 R3 2.66830 -0.00190 0.00267 0.00273 0.00621 2.67451 R4 2.63504 -0.00390 0.00658 0.01672 0.02258 2.65762 R5 2.08353 -0.00061 -0.01439 0.01630 0.00204 2.08557 R6 4.15740 0.02545 0.00000 0.00000 0.00000 4.15740 R7 2.81483 0.00118 0.00215 0.00973 0.01152 2.82634 R8 2.03886 0.00772 -0.01322 0.03698 0.02379 2.06265 R9 4.15740 0.02641 0.00000 0.00000 0.00000 4.15740 R10 2.30678 -0.00255 0.00064 -0.00128 -0.00063 2.30614 R11 2.66878 -0.00259 0.00344 0.00067 0.00481 2.67358 R12 2.96105 0.01733 0.09652 0.24266 0.33881 3.29986 R13 3.41758 0.01072 0.08825 0.18382 0.27230 3.68989 R14 2.84329 -0.00936 -0.00454 -0.04213 -0.04652 2.79677 R15 2.58033 0.00185 0.00428 0.00947 0.01338 2.59371 R16 2.09400 -0.00138 -0.00067 -0.00485 -0.00552 2.08848 R17 2.86970 0.00357 0.00237 0.01397 0.01734 2.88704 R18 2.09646 0.00369 -0.00582 0.01011 0.00429 2.10075 R19 2.20922 -0.01731 -0.00190 -0.04603 -0.04894 2.16028 R20 2.83701 -0.00292 -0.00258 -0.02565 -0.02757 2.80945 R21 2.10282 0.00310 -0.00457 0.00681 0.00224 2.10506 R22 2.13750 0.00854 -0.01279 0.00276 -0.00900 2.12850 R23 2.58067 0.00496 -0.00217 0.00814 0.00527 2.58593 R24 2.09286 -0.00051 0.00056 -0.00182 -0.00126 2.09160 R25 2.69139 -0.00208 -0.00091 -0.01176 -0.01381 2.67758 R26 2.07649 0.00054 -0.00145 0.00083 -0.00061 2.07588 R27 2.07858 -0.00022 -0.00131 -0.00103 -0.00234 2.07624 A1 2.36090 -0.00083 0.00187 0.00025 0.00240 2.36330 A2 1.89266 0.00110 -0.00190 0.00179 -0.00070 1.89196 A3 2.02936 -0.00027 0.00010 -0.00228 -0.00190 2.02747 A4 1.88392 -0.00064 0.00247 -0.00613 -0.00358 1.88034 A5 2.21882 -0.00496 -0.00364 -0.02582 -0.02714 2.19168 A6 2.15260 0.00498 -0.00366 0.01375 0.00142 2.15402 A7 1.86457 0.00040 -0.00321 0.00064 -0.00167 1.86289 A8 2.23158 0.00040 -0.00148 -0.00403 -0.01445 2.21713 A9 2.13491 -0.00023 -0.00712 0.00792 0.00483 2.13974 A10 2.35586 -0.00001 -0.00074 -0.00001 -0.00043 2.35543 A11 1.89965 -0.00030 0.00166 -0.00021 0.00049 1.90015 A12 2.02619 0.00039 -0.00124 0.00177 0.00085 2.02703 A13 2.21451 -0.00248 -0.05552 -0.06670 -0.12666 2.08786 A14 1.97189 -0.00889 -0.00704 -0.05786 -0.08213 1.88976 A15 1.88251 -0.00054 0.00070 0.00394 0.00504 1.88755 A16 2.18545 -0.00845 -0.01242 -0.04304 -0.05863 2.12682 A17 1.97971 0.00406 -0.00065 0.01465 0.01310 1.99281 A18 2.07019 0.00395 0.00306 0.02168 0.02326 2.09345 A19 1.96149 0.00820 -0.00250 0.02595 0.02008 1.98158 A20 1.93849 -0.00564 -0.01070 -0.02235 -0.03169 1.90681 A21 1.84448 -0.00167 0.02154 -0.04035 -0.01990 1.82458 A22 1.98534 -0.00205 0.00601 -0.01174 -0.00404 1.98131 A23 1.84647 0.00037 -0.00989 0.02214 0.01403 1.86049 A24 1.87736 0.00083 -0.00316 0.02678 0.02295 1.90030 A25 1.97624 -0.00071 -0.00186 0.00053 -0.00438 1.97186 A26 1.97259 -0.00192 0.00143 -0.02448 -0.02021 1.95238 A27 1.86755 -0.00109 0.00455 0.01558 0.01802 1.88557 A28 1.92000 -0.00075 -0.00070 -0.01713 -0.01956 1.90044 A29 1.82336 0.00661 0.00374 0.05973 0.06417 1.88753 A30 1.89554 -0.00152 -0.00715 -0.02781 -0.03386 1.86168 A31 2.18865 -0.00716 -0.00962 -0.03298 -0.04499 2.14366 A32 1.97385 0.00381 0.00023 0.01868 0.01654 1.99039 A33 2.06452 0.00356 -0.00386 0.01643 0.01109 2.07562 A34 2.04913 0.00442 -0.00329 0.01738 0.01082 2.05995 A35 2.12752 -0.00200 -0.00413 -0.01006 -0.01269 2.11483 A36 2.09322 -0.00225 0.00518 -0.00559 0.00079 2.09402 A37 2.05207 0.00324 -0.00195 0.00960 0.00445 2.05651 A38 2.12557 -0.00145 -0.00315 -0.00606 -0.00837 2.11720 A39 2.09205 -0.00161 0.00223 -0.00488 -0.00168 2.09037 A40 1.85036 0.00987 -0.01563 0.04190 0.02086 1.87121 A41 1.91354 -0.00033 0.01770 -0.03744 -0.02307 1.89046 D1 3.07654 -0.00023 -0.00235 -0.01961 -0.02187 3.05468 D2 0.18207 0.00162 0.02351 0.05697 0.08027 0.26234 D3 -0.03831 0.00019 -0.00572 -0.00748 -0.01323 -0.05154 D4 -2.93279 0.00205 0.02014 0.06910 0.08891 -2.84388 D5 0.05192 -0.00025 0.00646 0.00096 0.00739 0.05931 D6 -3.06869 0.00010 0.00376 0.01046 0.01408 -3.05461 D7 0.00954 -0.00007 0.00264 0.01072 0.01348 0.02302 D8 -2.79186 -0.00180 0.05398 -0.00535 0.04539 -2.74647 D9 2.91553 -0.00352 -0.02204 -0.06901 -0.09088 2.82465 D10 0.11413 -0.00525 0.02929 -0.08509 -0.05897 0.05515 D11 -2.37702 0.00117 0.01294 0.00119 0.01058 -2.36644 D12 1.04685 0.00430 0.04198 0.09243 0.12946 1.17631 D13 -3.05616 -0.00184 0.01050 -0.04369 -0.03327 -3.08944 D14 0.02234 -0.00010 0.00130 -0.01059 -0.00944 0.01290 D15 -0.23159 -0.00008 -0.03668 -0.03146 -0.06797 -0.29956 D16 2.84691 0.00165 -0.04588 0.00164 -0.04414 2.80277 D17 -0.77881 -0.00305 -0.07359 -0.12987 -0.19835 -0.97716 D18 2.75034 -0.00516 -0.01557 -0.14644 -0.15985 2.59048 D19 -0.04628 0.00026 -0.00493 0.00575 0.00093 -0.04534 D20 3.04564 0.00161 -0.01218 0.03176 0.01967 3.06530 D21 0.33277 0.01247 -0.04762 0.06944 0.02418 0.35695 D22 -0.85329 0.01124 0.03433 0.23131 0.26089 -0.59240 D23 -0.46587 -0.00050 -0.05429 -0.03316 -0.08783 -0.55370 D24 1.78066 -0.00125 -0.05737 -0.04645 -0.10346 1.67720 D25 -2.47163 -0.00406 -0.05382 -0.04896 -0.10276 -2.57438 D26 3.00973 -0.00010 -0.01055 -0.01602 -0.02748 2.98224 D27 -1.02694 -0.00085 -0.01364 -0.02931 -0.04311 -1.07005 D28 1.00397 -0.00367 -0.01009 -0.03182 -0.04241 0.96156 D29 0.43571 -0.00028 0.05806 0.04374 0.10167 0.53739 D30 -2.88208 0.00067 0.03406 0.03460 0.06855 -2.81352 D31 -3.05561 -0.00085 0.01180 0.02373 0.03497 -3.02064 D32 -0.09021 0.00011 -0.01220 0.01459 0.00185 -0.08836 D33 0.06171 0.00150 -0.00124 0.00402 0.00408 0.06579 D34 2.25979 -0.00174 -0.00256 -0.03956 -0.04203 2.21776 D35 -1.93770 -0.00547 -0.00754 -0.07815 -0.08383 -2.02153 D36 -2.16008 0.00396 0.01063 0.02252 0.03414 -2.12594 D37 0.03799 0.00073 0.00931 -0.02105 -0.01197 0.02603 D38 2.12368 -0.00301 0.00432 -0.05965 -0.05377 2.06991 D39 2.06627 0.00384 0.01750 -0.01811 -0.00109 2.06518 D40 -2.01884 0.00060 0.01618 -0.06168 -0.04720 -2.06604 D41 0.06685 -0.00314 0.01119 -0.10028 -0.08900 -0.02215 D42 0.56555 0.01101 -0.01497 0.04726 0.03332 0.59887 D43 -1.51789 0.00226 -0.01805 0.02635 0.01335 -1.50454 D44 2.63756 0.00402 -0.01783 0.01380 -0.00258 2.63498 D45 0.37638 -0.00178 0.05688 0.01792 0.07464 0.45102 D46 -3.12751 -0.00008 -0.00062 0.02933 0.02899 -3.09852 D47 -1.84948 0.00197 0.05701 0.06446 0.12005 -1.72943 D48 0.92982 0.00367 -0.00049 0.07587 0.07440 1.00421 D49 2.40212 0.00056 0.06364 0.07290 0.13509 2.53722 D50 -1.10177 0.00226 0.00614 0.08431 0.08944 -1.01232 D51 1.71935 0.00466 -0.03019 0.02223 -0.01665 1.70271 D52 -0.38069 0.00265 -0.03201 -0.01600 -0.05639 -0.43708 D53 -2.42919 0.00084 -0.02983 -0.01395 -0.04962 -2.47881 D54 -0.44191 0.00095 -0.05778 -0.01036 -0.06872 -0.51064 D55 2.87457 0.00001 -0.04065 -0.02112 -0.06203 2.81254 D56 3.07895 -0.00072 0.00210 -0.02200 -0.02121 3.05774 D57 0.11224 -0.00166 0.01924 -0.03277 -0.01451 0.09773 D58 0.02864 -0.00047 -0.00094 -0.02218 -0.02342 0.00522 D59 -2.94029 -0.00141 0.02288 -0.01306 0.00989 -2.93039 D60 2.99893 0.00046 -0.01836 -0.01217 -0.03146 2.96747 D61 0.03001 -0.00048 0.00546 -0.00305 0.00185 0.03186 Item Value Threshold Converged? Maximum Force 0.018479 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.408992 0.001800 NO RMS Displacement 0.109585 0.001200 NO Predicted change in Energy=-1.554710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121771 4.850271 -0.908375 2 6 0 -1.558633 3.584393 -0.355298 3 6 0 -0.159885 3.722513 -0.307816 4 6 0 0.154206 5.097796 -0.804678 5 1 0 -2.074217 2.608890 -0.331292 6 1 0 0.579755 2.919982 -0.291518 7 8 0 -3.235131 5.240999 -1.229029 8 8 0 1.179504 5.724794 -1.016600 9 8 0 -1.056611 5.757496 -1.121494 10 6 0 -2.404116 3.608290 1.675611 11 6 0 -1.752829 2.318882 1.997509 12 6 0 -0.228020 2.400773 2.045342 13 6 0 0.285607 3.781582 1.845796 14 6 0 -0.448259 4.896674 2.146749 15 6 0 -1.859525 4.809631 2.055149 16 1 0 -3.489403 3.531266 1.481610 17 1 0 -2.203975 1.901546 2.923848 18 1 0 0.179184 1.999206 3.001276 19 1 0 1.389961 3.854597 1.834147 20 1 0 0.033553 5.874104 2.285327 21 1 0 -2.466132 5.724910 2.093018 22 1 0 0.182096 1.751426 1.221430 23 1 0 -2.015829 1.637129 1.118369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491799 0.000000 3 C 2.341262 1.406353 0.000000 4 C 2.291746 2.329410 1.495636 0.000000 5 H 2.314967 1.103635 2.214809 3.374110 0.000000 6 H 3.377095 2.240137 1.091508 2.277564 2.672439 7 O 1.222725 2.513642 3.551277 3.418799 3.013578 8 O 3.416859 3.537801 2.511069 1.220358 4.556886 9 O 1.415290 2.358275 2.367983 1.414799 3.402009 10 C 2.880836 2.200001 2.997266 3.862056 2.266118 11 C 3.871461 2.678607 3.134035 4.383081 2.368694 12 C 4.279110 2.989074 2.699814 3.942416 3.016645 13 C 3.810908 2.878354 2.199999 2.962212 3.418141 14 C 3.483760 3.035664 2.736184 3.018996 3.744113 15 C 2.975382 2.720662 3.107122 3.509525 3.253376 16 H 3.053231 2.665507 3.784747 4.577884 2.477931 17 H 4.836080 3.741823 4.235314 5.447838 3.333633 18 H 5.358016 4.098709 3.746311 4.907868 4.068850 19 H 4.565639 3.682511 2.647164 3.167969 4.271001 20 H 3.986652 3.840669 3.375078 3.188314 4.685191 21 H 3.145145 3.376332 3.884890 3.956777 3.967424 22 H 4.409842 2.979258 2.518080 3.912043 2.870041 23 H 3.800420 2.484464 3.134862 4.514796 1.746209 6 7 8 9 10 6 H 0.000000 7 O 4.562828 0.000000 8 O 2.958448 4.446143 0.000000 9 O 3.379059 2.241491 2.238813 0.000000 10 C 3.639623 3.434131 4.956806 3.776063 0.000000 11 C 3.322938 4.598536 5.411439 4.694355 1.479989 12 C 2.526459 5.275520 4.733469 4.688604 2.515988 13 C 2.323142 4.896942 3.573295 3.809278 2.700668 14 C 3.302918 4.391024 3.652694 3.434024 2.388992 15 C 3.876559 3.586669 4.416884 3.410891 1.372534 16 H 4.480591 3.214873 5.731607 4.201277 1.105177 17 H 4.373208 5.427856 6.449208 5.705225 2.123942 18 H 3.442496 6.329475 5.569917 5.713945 3.319635 19 H 2.459348 5.718097 3.415946 4.282821 3.805368 20 H 3.957942 4.841055 3.498317 3.578894 3.383474 21 H 4.778186 3.444056 4.791700 3.510113 2.158275 22 H 1.952605 5.464367 4.668111 4.803362 3.216009 23 H 3.220334 4.470442 5.610459 4.786911 2.084888 11 12 13 14 15 11 C 0.000000 12 C 1.527756 0.000000 13 C 2.513509 1.486696 0.000000 14 C 2.892954 2.507650 1.368416 0.000000 15 C 2.493700 2.909382 2.387950 1.416912 0.000000 16 H 2.179842 3.497489 3.800788 3.399310 2.149341 17 H 1.111668 2.219324 3.300719 3.557697 3.054545 18 H 2.200549 1.113948 2.126811 3.085323 3.598608 19 H 3.501748 2.185422 1.106827 2.136047 3.394126 20 H 3.989185 3.491424 2.152991 1.098506 2.183993 21 H 3.481227 4.007655 3.377826 2.181897 1.098699 22 H 2.160611 1.126356 2.126518 3.338584 3.770401 23 H 1.143172 2.153763 3.228689 3.760249 3.311609 16 17 18 19 20 16 H 0.000000 17 H 2.527521 0.000000 18 H 4.256186 2.386415 0.000000 19 H 4.902756 4.232994 2.504126 0.000000 20 H 4.306515 4.603852 3.943174 2.474230 0.000000 21 H 2.496593 3.921366 4.658701 4.293546 2.511506 22 H 4.088450 2.934978 1.797013 2.501537 4.260330 23 H 2.427162 1.834413 2.914536 4.126610 4.849094 21 22 23 21 H 0.000000 22 H 4.854002 0.000000 23 H 4.226424 2.203306 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 1.425072 1.186664 -0.240160 2 6 0 0.240147 0.655721 -0.974678 3 6 0 0.332414 -0.747595 -0.979246 4 6 0 1.567855 -1.100476 -0.213682 5 1 0 -0.384117 1.226091 -1.683890 6 1 0 -0.139387 -1.435118 -1.683593 7 8 0 1.878867 2.297870 -0.007034 8 8 0 2.149032 -2.139637 0.053993 9 8 0 2.177404 0.090772 0.245702 10 6 0 -1.393126 1.315706 0.343217 11 6 0 -2.404947 0.718960 -0.557049 12 6 0 -2.342617 -0.806266 -0.619019 13 6 0 -1.334218 -1.384090 0.308080 14 6 0 -0.926832 -0.749480 1.449951 15 6 0 -0.953563 0.667037 1.470098 16 1 0 -1.321242 2.416548 0.276913 17 1 0 -3.410166 1.111408 -0.289981 18 1 0 -3.333153 -1.270774 -0.409375 19 1 0 -1.243905 -2.485504 0.246464 20 1 0 -0.432175 -1.300732 2.261216 21 1 0 -0.452550 1.210597 2.282913 22 1 0 -2.063223 -1.101468 -1.669482 23 1 0 -2.123614 1.099836 -1.597543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507241 0.8330576 0.6373847 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9679466444 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.423676703416E-01 A.U. after 19 cycles Convg = 0.9462D-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 0.002543450 -0.000719168 -0.000319143 2 6 0.017963301 -0.003287933 -0.015524181 3 6 -0.021636787 0.008192177 -0.012096138 4 6 -0.004173003 -0.002470621 0.000077911 5 1 -0.001680993 0.011224753 -0.014375785 6 1 0.001769326 0.002507921 -0.004844838 7 8 0.006981672 -0.002551168 0.003316654 8 8 -0.002315834 -0.001133932 0.001601474 9 8 0.000251680 -0.006296379 0.000851917 10 6 -0.016095829 0.007099387 0.023671305 11 6 0.008953264 -0.009134705 -0.019029557 12 6 -0.009238204 -0.000769307 -0.005915539 13 6 0.018653041 -0.002241527 0.020925081 14 6 -0.008713841 0.005131075 -0.000314845 15 6 0.005632985 0.004435415 -0.004055816 16 1 0.000685920 0.001715649 -0.003777260 17 1 0.001989349 -0.002026297 0.005007180 18 1 -0.001014479 -0.000919806 0.005889026 19 1 -0.000737278 0.000339629 -0.004304665 20 1 -0.000097042 0.001455394 0.000955565 21 1 -0.000529539 0.001108140 0.001438093 22 1 0.001035310 -0.004150712 0.004105842 23 1 -0.000226471 -0.007507987 0.016717719 ------------------------------------------------------------------- Cartesian Forces: Max 0.023671305 RMS 0.008281894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014091756 RMS 0.003903020 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= -1.30D-02 DEPred=-1.55D-02 R= 8.37D-01 SS= 1.41D+00 RLast= 7.54D-01 DXNew= 2.4000D+00 2.2621D+00 Trust test= 8.37D-01 RLast= 7.54D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00936 0.00985 0.01153 0.01265 Eigenvalues --- 0.01537 0.01578 0.01628 0.01762 0.01864 Eigenvalues --- 0.02182 0.02322 0.02366 0.02615 0.03086 Eigenvalues --- 0.03816 0.04981 0.05244 0.06687 0.06948 Eigenvalues --- 0.07416 0.08001 0.08575 0.10800 0.13776 Eigenvalues --- 0.14333 0.14769 0.15413 0.15642 0.15711 Eigenvalues --- 0.16413 0.19326 0.20223 0.21183 0.22334 Eigenvalues --- 0.24489 0.24979 0.24987 0.27749 0.28318 Eigenvalues --- 0.29643 0.30806 0.30957 0.31012 0.31205 Eigenvalues --- 0.32707 0.33505 0.33553 0.33679 0.33685 Eigenvalues --- 0.35041 0.37100 0.37804 0.41066 0.42729 Eigenvalues --- 0.43755 0.51689 0.52593 0.58218 0.96896 Eigenvalues --- 0.973651000.000001000.000001000.000001000.00000 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=-1.22325413D-02 EMin= 4.97968628D-03 Quartic linear search produced a step of 0.19916. Iteration 1 RMS(Cart)= 0.07492275 RMS(Int)= 0.00898315 Iteration 2 RMS(Cart)= 0.01264392 RMS(Int)= 0.00122912 Iteration 3 RMS(Cart)= 0.00007566 RMS(Int)= 0.00122820 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00122820 Iteration 1 RMS(Cart)= 0.00019716 RMS(Int)= 0.00007201 Iteration 2 RMS(Cart)= 0.00006051 RMS(Int)= 0.00007931 Iteration 3 RMS(Cart)= 0.00001864 RMS(Int)= 0.00008412 Iteration 4 RMS(Cart)= 0.00000574 RMS(Int)= 0.00008579 Iteration 5 RMS(Cart)= 0.00000177 RMS(Int)= 0.00008632 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00008649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81909 -0.00778 0.00304 -0.02499 -0.02211 2.79698 R2 2.31062 -0.00804 0.00037 -0.00910 -0.00873 2.30188 R3 2.67451 -0.00700 0.00124 -0.01539 -0.01359 2.66092 R4 2.65762 -0.01409 0.00450 -0.01965 -0.01605 2.64157 R5 2.08557 -0.00589 0.00041 -0.01369 -0.01259 2.07298 R6 4.15740 0.01331 0.00000 0.00000 0.00000 4.15740 R7 2.82634 -0.00689 0.00229 -0.01963 -0.01757 2.80877 R8 2.06265 0.00241 0.00474 0.01199 0.01565 2.07830 R9 4.15740 0.01371 0.00000 0.00000 0.00000 4.15740 R10 2.30614 -0.00281 -0.00013 -0.00332 -0.00344 2.30270 R11 2.67358 -0.00744 0.00096 -0.01685 -0.01538 2.65820 R12 3.29986 0.01240 0.06748 0.23932 0.30758 3.60744 R13 3.68989 0.00333 0.05423 0.17316 0.22675 3.91664 R14 2.79677 0.01380 -0.00926 0.02847 0.01941 2.81618 R15 2.59371 0.00520 0.00266 0.01689 0.01893 2.61264 R16 2.08848 -0.00013 -0.00110 -0.00158 -0.00268 2.08580 R17 2.88704 -0.00339 0.00345 -0.00399 0.00063 2.88767 R18 2.10075 0.00413 0.00085 0.01540 0.01625 2.11700 R19 2.16028 -0.00112 -0.00975 -0.02444 -0.03436 2.12592 R20 2.80945 0.00673 -0.00549 0.01273 0.00775 2.81720 R21 2.10506 0.00501 0.00045 0.01788 0.01832 2.12338 R22 2.12850 0.00015 -0.00179 -0.00462 -0.00591 2.12260 R23 2.58593 0.00968 0.00105 0.02552 0.02640 2.61233 R24 2.09160 -0.00067 -0.00025 -0.00173 -0.00198 2.08962 R25 2.67758 -0.00161 -0.00275 -0.01133 -0.01491 2.66267 R26 2.07588 0.00137 -0.00012 0.00435 0.00422 2.08010 R27 2.07624 0.00127 -0.00047 0.00320 0.00274 2.07898 A1 2.36330 -0.00156 0.00048 -0.00538 -0.00478 2.35852 A2 1.89196 0.00209 -0.00014 0.00948 0.00882 1.90077 A3 2.02747 -0.00050 -0.00038 -0.00335 -0.00361 2.02386 A4 1.88034 -0.00125 -0.00071 -0.00662 -0.00710 1.87325 A5 2.19168 -0.00375 -0.00541 -0.02158 -0.02498 2.16670 A6 2.15402 0.00549 0.00028 0.03484 0.03196 2.18598 A7 1.86289 0.00221 -0.00033 0.00513 0.00540 1.86829 A8 2.21713 0.00003 -0.00288 -0.00363 -0.01087 2.20626 A9 2.13974 -0.00260 0.00096 -0.01153 -0.00757 2.13217 A10 2.35543 0.00003 -0.00009 0.00040 0.00043 2.35587 A11 1.90015 -0.00034 0.00010 0.00004 -0.00058 1.89957 A12 2.02703 0.00032 0.00017 0.00043 0.00071 2.02774 A13 2.08786 -0.00728 -0.02523 -0.12170 -0.14842 1.93943 A14 1.88976 0.00034 -0.01636 -0.03267 -0.05549 1.83427 A15 1.88755 -0.00266 0.00100 -0.00705 -0.00578 1.88177 A16 2.12682 -0.00027 -0.01168 -0.01030 -0.02163 2.10518 A17 1.99281 0.00238 0.00261 0.02617 0.02798 2.02079 A18 2.09345 -0.00112 0.00463 0.00654 0.01024 2.10368 A19 1.98158 -0.00154 0.00400 0.01026 0.01366 1.99523 A20 1.90681 0.00042 -0.00631 -0.01389 -0.02154 1.88527 A21 1.82458 0.00531 -0.00396 0.04729 0.04148 1.86606 A22 1.98131 -0.00265 -0.00080 -0.05171 -0.05212 1.92919 A23 1.86049 0.00032 0.00279 0.02594 0.02776 1.88826 A24 1.90030 -0.00122 0.00457 -0.00896 -0.00342 1.89688 A25 1.97186 0.00401 -0.00087 0.01508 0.01322 1.98508 A26 1.95238 -0.00158 -0.00403 -0.02504 -0.02892 1.92346 A27 1.88557 -0.00119 0.00359 0.00968 0.01505 1.90062 A28 1.90044 -0.00210 -0.00390 -0.00575 -0.00926 1.89118 A29 1.88753 -0.00045 0.01278 -0.00297 0.00789 1.89542 A30 1.86168 0.00123 -0.00674 0.00961 0.00240 1.86409 A31 2.14366 -0.00298 -0.00896 -0.01783 -0.02647 2.11719 A32 1.99039 0.00232 0.00329 0.02330 0.02568 2.01607 A33 2.07562 0.00129 0.00221 0.01985 0.02094 2.09656 A34 2.05995 0.00131 0.00215 0.01591 0.01800 2.07795 A35 2.11483 0.00023 -0.00253 -0.00358 -0.00611 2.10872 A36 2.09402 -0.00141 0.00016 -0.00968 -0.00954 2.08448 A37 2.05651 0.00112 0.00089 0.01348 0.01372 2.07024 A38 2.11720 0.00001 -0.00167 -0.00283 -0.00441 2.11279 A39 2.09037 -0.00087 -0.00033 -0.00464 -0.00485 2.08552 A40 1.87121 -0.00274 0.00415 -0.05473 -0.05241 1.81880 A41 1.89046 0.00366 -0.00460 0.00031 -0.00577 1.88469 D1 3.05468 0.00173 -0.00436 0.04293 0.03861 3.09329 D2 0.26234 -0.00097 0.01599 0.01545 0.03146 0.29380 D3 -0.05154 0.00060 -0.00264 0.01470 0.01228 -0.03926 D4 -2.84388 -0.00210 0.01771 -0.01277 0.00513 -2.83875 D5 0.05931 -0.00064 0.00147 -0.01487 -0.01339 0.04592 D6 -3.05461 -0.00149 0.00280 -0.03684 -0.03397 -3.08858 D7 0.02302 -0.00040 0.00268 -0.00862 -0.00623 0.01679 D8 -2.74647 0.00112 0.00904 0.02177 0.02951 -2.71697 D9 2.82465 -0.00001 -0.01810 0.00448 -0.01315 2.81149 D10 0.05515 0.00150 -0.01175 0.03487 0.02258 0.07773 D11 -2.36644 0.00125 0.00211 0.07493 0.07523 -2.29122 D12 1.17631 -0.00019 0.02578 0.05358 0.07702 1.25333 D13 -3.08944 -0.00026 -0.00663 -0.02997 -0.03616 -3.12560 D14 0.01290 0.00002 -0.00188 -0.00040 -0.00194 0.01096 D15 -0.29956 -0.00107 -0.01354 -0.05684 -0.07108 -0.37064 D16 2.80277 -0.00079 -0.00879 -0.02727 -0.03685 2.76592 D17 -0.97716 -0.00202 -0.03950 -0.09569 -0.13459 -1.11175 D18 2.59048 -0.00131 -0.03184 -0.06440 -0.09617 2.49431 D19 -0.04534 0.00046 0.00019 0.00997 0.00989 -0.03546 D20 3.06530 0.00068 0.00392 0.03328 0.03686 3.10216 D21 0.35695 -0.00301 0.00482 -0.09165 -0.08374 0.27322 D22 -0.59240 -0.00680 0.05196 0.01165 0.05856 -0.53384 D23 -0.55370 0.00344 -0.01749 0.04780 0.03060 -0.52309 D24 1.67720 -0.00096 -0.02061 -0.02497 -0.04501 1.63219 D25 -2.57438 0.00059 -0.02047 -0.01722 -0.03791 -2.61229 D26 2.98224 0.00103 -0.00547 -0.01438 -0.01992 2.96232 D27 -1.07005 -0.00337 -0.00859 -0.08714 -0.09554 -1.16559 D28 0.96156 -0.00183 -0.00845 -0.07940 -0.08843 0.87312 D29 0.53739 -0.00246 0.02025 -0.03725 -0.01705 0.52033 D30 -2.81352 -0.00115 0.01365 -0.00528 0.00829 -2.80523 D31 -3.02064 0.00086 0.00696 0.03237 0.03925 -2.98138 D32 -0.08836 0.00218 0.00037 0.06434 0.06460 -0.02376 D33 0.06579 -0.00233 0.00081 -0.02093 -0.02067 0.04512 D34 2.21776 -0.00328 -0.00837 -0.03641 -0.04508 2.17268 D35 -2.02153 -0.00343 -0.01670 -0.03302 -0.04961 -2.07114 D36 -2.12594 0.00063 0.00680 0.03335 0.03962 -2.08632 D37 0.02603 -0.00032 -0.00238 0.01788 0.01521 0.04124 D38 2.06991 -0.00047 -0.01071 0.02127 0.01068 2.08060 D39 2.06518 0.00350 -0.00022 0.05771 0.05665 2.12183 D40 -2.06604 0.00254 -0.00940 0.04223 0.03224 -2.03379 D41 -0.02215 0.00240 -0.01773 0.04563 0.02771 0.00557 D42 0.59887 0.00004 0.00664 0.02341 0.03354 0.63241 D43 -1.50454 -0.00100 0.00266 -0.02432 -0.01982 -1.52436 D44 2.63498 0.00269 -0.00051 0.02750 0.02845 2.66343 D45 0.45102 -0.00074 0.01487 -0.01482 0.00002 0.45104 D46 -3.09852 0.00134 0.00577 0.05751 0.06303 -3.03549 D47 -1.72943 0.00004 0.02391 0.01130 0.03512 -1.69431 D48 1.00421 0.00212 0.01482 0.08364 0.09813 1.10234 D49 2.53722 -0.00006 0.02691 0.00457 0.03298 2.57019 D50 -1.01232 0.00202 0.01781 0.07691 0.09599 -0.91633 D51 1.70271 -0.00191 -0.00332 -0.04303 -0.04773 1.65498 D52 -0.43708 -0.00577 -0.01123 -0.06529 -0.07810 -0.51519 D53 -2.47881 -0.00373 -0.00988 -0.06209 -0.07253 -2.55134 D54 -0.51064 0.00159 -0.01369 0.02541 0.01184 -0.49879 D55 2.81254 0.00088 -0.01235 0.00982 -0.00264 2.80989 D56 3.05774 -0.00075 -0.00422 -0.05044 -0.05437 3.00338 D57 0.09773 -0.00145 -0.00289 -0.06602 -0.06885 0.02888 D58 0.00522 0.00023 -0.00466 -0.00006 -0.00497 0.00024 D59 -2.93039 -0.00116 0.00197 -0.03170 -0.02992 -2.96031 D60 2.96747 0.00111 -0.00627 0.01595 0.00962 2.97710 D61 0.03186 -0.00029 0.00037 -0.01570 -0.01532 0.01654 Item Value Threshold Converged? Maximum Force 0.013896 0.000450 NO RMS Force 0.003524 0.000300 NO Maximum Displacement 0.451590 0.001800 NO RMS Displacement 0.081964 0.001200 NO Predicted change in Energy=-7.930308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152925 4.801850 -0.879635 2 6 0 -1.574746 3.521621 -0.413364 3 6 0 -0.193072 3.703804 -0.304744 4 6 0 0.091644 5.112810 -0.682686 5 1 0 -2.081025 2.551809 -0.493971 6 1 0 0.574804 2.917972 -0.353448 7 8 0 -3.269571 5.187548 -1.176478 8 8 0 1.098533 5.792508 -0.777629 9 8 0 -1.121079 5.752868 -0.996239 10 6 0 -2.394685 3.638078 1.624806 11 6 0 -1.748629 2.340792 1.971992 12 6 0 -0.223826 2.399068 2.053450 13 6 0 0.337445 3.761902 1.829542 14 6 0 -0.405502 4.897159 2.094518 15 6 0 -1.809313 4.836200 1.989895 16 1 0 -3.471336 3.589650 1.386563 17 1 0 -2.180818 1.987430 2.943255 18 1 0 0.125514 2.032923 3.056682 19 1 0 1.440474 3.820096 1.777679 20 1 0 0.084931 5.873287 2.229731 21 1 0 -2.396201 5.765914 2.028895 22 1 0 0.208392 1.702940 1.285179 23 1 0 -2.029478 1.608921 1.165090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480097 0.000000 3 C 2.318885 1.397859 0.000000 4 C 2.274550 2.319757 1.486338 0.000000 5 H 2.283985 1.096973 2.219744 3.363752 0.000000 6 H 3.356542 2.233505 1.099790 2.271377 2.684632 7 O 1.218104 2.496015 3.525091 3.398115 2.970787 8 O 3.400558 3.526477 2.500909 1.218536 4.548865 9 O 1.408098 2.350324 2.353301 1.406658 3.379430 10 C 2.772191 2.200000 2.928239 3.698809 2.401579 11 C 3.788408 2.667305 3.075888 4.256525 2.497197 12 C 4.254148 3.028247 2.695248 3.866569 3.156243 13 C 3.824013 2.957166 2.200000 2.862981 3.565394 14 C 3.450820 3.090098 2.688062 2.829580 3.874057 15 C 2.890234 2.749326 3.026537 3.291328 3.385537 16 H 2.888475 2.615611 3.690605 4.392794 2.558611 17 H 4.747233 3.740047 4.176909 5.299012 3.484682 18 H 5.324738 4.141053 3.767297 4.844556 4.212505 19 H 4.575771 3.739158 2.649242 3.089312 4.378344 20 H 3.977956 3.907789 3.347761 3.010074 4.810627 21 H 3.073784 3.417055 3.814701 3.737457 4.098129 22 H 4.457071 3.061409 2.586984 3.938698 3.021156 23 H 3.793538 2.521253 3.149815 4.493403 1.908973 6 7 8 9 10 6 H 0.000000 7 O 4.539557 0.000000 8 O 2.952487 4.427798 0.000000 9 O 3.365388 2.228922 2.230704 0.000000 10 C 3.640042 3.318656 4.755612 3.600596 0.000000 11 C 3.337536 4.508897 5.251770 4.565794 1.490261 12 C 2.588480 5.242578 4.612925 4.621000 2.536042 13 C 2.352446 4.907055 3.391159 3.751836 2.742587 14 C 3.297077 4.357365 3.363480 3.285889 2.400576 15 C 3.854201 3.504529 4.126656 3.198585 1.382551 16 H 4.455338 3.027073 5.515434 3.985093 1.103758 17 H 4.396317 5.329009 6.251219 5.551682 2.123366 18 H 3.551642 6.276775 5.457397 5.640758 3.313336 19 H 2.470812 5.725513 3.246064 4.241672 3.842518 20 H 3.955588 4.829615 3.174607 3.446134 3.392726 21 H 4.755334 3.372195 4.482237 3.282916 2.165866 22 H 2.072597 5.504405 4.666058 4.834695 3.261306 23 H 3.286617 4.452791 5.573240 4.761179 2.112390 11 12 13 14 15 11 C 0.000000 12 C 1.528089 0.000000 13 C 2.528151 1.490797 0.000000 14 C 2.890331 2.505025 1.382386 0.000000 15 C 2.496210 2.908164 2.405909 1.409023 0.000000 16 H 2.206829 3.522576 3.838322 3.407362 2.163381 17 H 1.120269 2.188839 3.275783 3.512637 3.026946 18 H 2.187178 1.123644 2.130764 3.067831 3.569307 19 H 3.520863 2.205734 1.105780 2.160574 3.411542 20 H 3.988345 3.492364 2.163761 1.100742 2.172839 21 H 3.486266 4.006927 3.395383 2.172998 1.100148 22 H 2.169908 1.123230 2.133614 3.351855 3.792766 23 H 1.124990 2.161919 3.267896 3.783338 3.338279 16 17 18 19 20 16 H 0.000000 17 H 2.579890 0.000000 18 H 4.260285 2.309567 0.000000 19 H 4.932743 4.222675 2.561046 0.000000 20 H 4.309636 4.554406 3.928599 2.501488 0.000000 21 H 2.510903 3.893505 4.620672 4.309221 2.491561 22 H 4.136466 2.922066 1.803879 2.498586 4.277758 23 H 2.459937 1.824293 2.898601 4.159943 4.877397 21 22 23 21 H 0.000000 22 H 4.883111 0.000000 23 H 4.261600 2.243061 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 -1.466515 -1.124236 -0.249276 2 6 0 -0.281618 -0.718186 -1.037838 3 6 0 -0.254139 0.679251 -1.058477 4 6 0 -1.415197 1.149715 -0.258597 5 1 0 0.238662 -1.372180 -1.748436 6 1 0 0.228190 1.311526 -1.818164 7 8 0 -1.983906 -2.186530 0.046725 8 8 0 -1.871747 2.239839 0.038089 9 8 0 -2.107905 0.030701 0.238042 10 6 0 1.205443 -1.362540 0.449932 11 6 0 2.310647 -0.900740 -0.436714 12 6 0 2.399847 0.616732 -0.592849 13 6 0 1.399125 1.363645 0.221492 14 6 0 0.869270 0.825196 1.379213 15 6 0 0.768543 -0.575109 1.498988 16 1 0 1.005755 -2.448059 0.442577 17 1 0 3.272159 -1.311595 -0.034601 18 1 0 3.425989 0.976382 -0.309549 19 1 0 1.367087 2.455917 0.052183 20 1 0 0.387088 1.468451 2.131115 21 1 0 0.196387 -1.007566 2.333221 22 1 0 2.250382 0.880570 -1.674374 23 1 0 2.124333 -1.347886 -1.452072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2493249 0.8772260 0.6639892 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1340908943 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.492008826226E-01 A.U. after 19 cycles Convg = 0.4280D-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 -0.001617739 0.001224727 -0.000385069 2 6 0.011145211 -0.005652092 -0.007114354 3 6 -0.001443437 -0.007170430 -0.012622987 4 6 0.001176245 0.000165471 0.000421471 5 1 -0.001564030 0.005965986 -0.005046080 6 1 -0.002153220 0.005116743 -0.001696739 7 8 -0.005982097 0.001371870 -0.001251568 8 8 0.004139594 0.002222676 -0.000522178 9 8 0.000312239 0.002497892 -0.002445470 10 6 -0.001456501 0.004914762 0.016466964 11 6 0.004234092 0.000617253 -0.005129321 12 6 -0.004160567 0.001940479 -0.001226651 13 6 -0.000361526 0.003083838 0.015508516 14 6 0.003447483 -0.003373757 -0.000208485 15 6 -0.003188061 -0.004260349 -0.002687301 16 1 0.001278440 0.000573705 -0.000928956 17 1 0.000640851 -0.001244879 0.001180995 18 1 -0.001206151 0.000687590 0.000587608 19 1 -0.002446380 0.000349063 -0.002090798 20 1 0.000295587 0.000224873 0.000036883 21 1 -0.000433557 0.000288589 0.000427133 22 1 0.000713455 -0.002915011 0.002058791 23 1 -0.001369934 -0.006628998 0.006667598 ------------------------------------------------------------------- Cartesian Forces: Max 0.016466964 RMS 0.004493558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013066465 RMS 0.002421808 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= -6.83D-03 DEPred=-7.93D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 5.89D-01 DXNew= 3.8044D+00 1.7662D+00 Trust test= 8.62D-01 RLast= 5.89D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00957 0.00981 0.01113 0.01333 Eigenvalues --- 0.01571 0.01650 0.01694 0.01888 0.01994 Eigenvalues --- 0.02157 0.02290 0.02344 0.02609 0.03096 Eigenvalues --- 0.03878 0.05025 0.05234 0.06443 0.07111 Eigenvalues --- 0.07309 0.08088 0.08531 0.11163 0.13614 Eigenvalues --- 0.14483 0.14997 0.15497 0.15726 0.15995 Eigenvalues --- 0.16796 0.19909 0.20463 0.21547 0.22345 Eigenvalues --- 0.24582 0.24988 0.25004 0.27706 0.28688 Eigenvalues --- 0.30209 0.30814 0.30935 0.31016 0.31195 Eigenvalues --- 0.33312 0.33553 0.33640 0.33680 0.33712 Eigenvalues --- 0.35031 0.36956 0.37936 0.41715 0.42715 Eigenvalues --- 0.44080 0.50934 0.52747 0.60967 0.96946 Eigenvalues --- 0.992681000.000001000.000001000.000001000.00000 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=-3.36665030D-03 EMin= 4.78996253D-03 Quartic linear search produced a step of 0.10262. Iteration 1 RMS(Cart)= 0.03847182 RMS(Int)= 0.00100977 Iteration 2 RMS(Cart)= 0.00138737 RMS(Int)= 0.00030022 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00030022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030022 Iteration 1 RMS(Cart)= 0.00009950 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00002980 RMS(Int)= 0.00003885 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00004120 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00004202 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00004228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79698 0.00565 -0.00227 0.01530 0.01311 2.81009 R2 2.30188 0.00622 -0.00090 0.00582 0.00492 2.30680 R3 2.66092 0.00408 -0.00139 0.00705 0.00553 2.66645 R4 2.64157 -0.00094 -0.00165 0.00068 -0.00063 2.64094 R5 2.07298 -0.00005 -0.00129 -0.00416 -0.00509 2.06789 R6 4.15740 0.01307 0.00000 0.00000 0.00000 4.15740 R7 2.80877 0.00396 -0.00180 0.00863 0.00685 2.81562 R8 2.07830 -0.00484 0.00161 -0.01415 -0.01275 2.06555 R9 4.15740 0.01161 0.00000 0.00000 0.00000 4.15740 R10 2.30270 0.00470 -0.00035 0.00464 0.00429 2.30699 R11 2.65820 0.00413 -0.00158 0.00657 0.00483 2.66303 R12 3.60744 0.00607 0.03156 0.14192 0.17392 3.78136 R13 3.91664 0.00379 0.02327 0.10569 0.12835 4.04499 R14 2.81618 0.00008 0.00199 0.00556 0.00758 2.82376 R15 2.61264 -0.00553 0.00194 -0.00372 -0.00193 2.61071 R16 2.08580 -0.00107 -0.00028 -0.00417 -0.00445 2.08135 R17 2.88767 -0.00455 0.00006 -0.01984 -0.01981 2.86786 R18 2.11700 0.00117 0.00167 0.00613 0.00780 2.12480 R19 2.12592 -0.00028 -0.00353 -0.01120 -0.01473 2.11119 R20 2.81720 -0.00082 0.00080 -0.00203 -0.00114 2.81606 R21 2.12338 -0.00007 0.00188 0.00284 0.00472 2.12810 R22 2.12260 0.00208 -0.00061 -0.00370 -0.00449 2.11811 R23 2.61233 -0.00505 0.00271 -0.00390 -0.00114 2.61119 R24 2.08962 -0.00232 -0.00020 -0.00776 -0.00797 2.08165 R25 2.66267 -0.00039 -0.00153 -0.00574 -0.00738 2.65529 R26 2.08010 0.00034 0.00043 0.00168 0.00212 2.08222 R27 2.07898 0.00049 0.00028 0.00200 0.00228 2.08126 A1 2.35852 0.00010 -0.00049 -0.00190 -0.00267 2.35585 A2 1.90077 -0.00182 0.00090 -0.00279 -0.00208 1.89869 A3 2.02386 0.00171 -0.00037 0.00437 0.00375 2.02761 A4 1.87325 0.00137 -0.00073 0.00103 -0.00020 1.87305 A5 2.16670 -0.00217 -0.00256 -0.03854 -0.04144 2.12526 A6 2.18598 0.00044 0.00328 0.01651 0.01873 2.20472 A7 1.86829 0.00068 0.00055 0.00184 0.00249 1.87078 A8 2.20626 0.00060 -0.00111 0.00723 0.00551 2.21177 A9 2.13217 -0.00114 -0.00078 -0.02303 -0.02429 2.10788 A10 2.35587 -0.00014 0.00004 -0.00186 -0.00217 2.35370 A11 1.89957 -0.00067 -0.00006 -0.00054 -0.00102 1.89854 A12 2.02774 0.00081 0.00007 0.00219 0.00192 2.02966 A13 1.93943 0.00421 -0.01523 -0.01992 -0.03497 1.90446 A14 1.83427 0.00038 -0.00569 -0.00587 -0.01200 1.82227 A15 1.88177 0.00047 -0.00059 0.00273 0.00185 1.88362 A16 2.10518 0.00209 -0.00222 0.00504 0.00279 2.10798 A17 2.02079 -0.00030 0.00287 0.00678 0.00941 2.03020 A18 2.10368 -0.00164 0.00105 -0.00361 -0.00283 2.10085 A19 1.99523 -0.00149 0.00140 -0.00762 -0.00620 1.98904 A20 1.88527 0.00043 -0.00221 0.00266 -0.00014 1.88513 A21 1.86606 0.00055 0.00426 0.01749 0.02147 1.88753 A22 1.92919 -0.00009 -0.00535 -0.02027 -0.02563 1.90356 A23 1.88826 0.00174 0.00285 0.01451 0.01674 1.90499 A24 1.89688 -0.00115 -0.00035 -0.00568 -0.00554 1.89135 A25 1.98508 -0.00024 0.00136 0.00251 0.00358 1.98866 A26 1.92346 -0.00056 -0.00297 -0.01395 -0.01685 1.90661 A27 1.90062 -0.00017 0.00154 0.00275 0.00437 1.90499 A28 1.89118 0.00005 -0.00095 -0.00359 -0.00434 1.88685 A29 1.89542 0.00094 0.00081 0.01092 0.01153 1.90696 A30 1.86409 0.00002 0.00025 0.00166 0.00175 1.86584 A31 2.11719 0.00172 -0.00272 -0.00168 -0.00456 2.11263 A32 2.01607 -0.00013 0.00264 0.00940 0.01183 2.02790 A33 2.09656 -0.00129 0.00215 0.00120 0.00300 2.09956 A34 2.07795 -0.00106 0.00185 -0.00681 -0.00491 2.07304 A35 2.10872 0.00037 -0.00063 0.00025 -0.00049 2.10823 A36 2.08448 0.00065 -0.00098 0.00368 0.00261 2.08709 A37 2.07024 -0.00061 0.00141 -0.00344 -0.00215 2.06809 A38 2.11279 0.00020 -0.00045 0.00006 -0.00036 2.11243 A39 2.08552 0.00045 -0.00050 0.00281 0.00235 2.08788 A40 1.81880 0.00361 -0.00538 -0.01475 -0.02057 1.79823 A41 1.88469 -0.00226 -0.00059 -0.04139 -0.04247 1.84223 D1 3.09329 -0.00034 0.00396 -0.01382 -0.00931 3.08398 D2 0.29380 0.00047 0.00323 0.04156 0.04394 0.33774 D3 -0.03926 0.00049 0.00126 0.03276 0.03410 -0.00516 D4 -2.83875 0.00131 0.00053 0.08815 0.08736 -2.75140 D5 0.04592 -0.00076 -0.00137 -0.04751 -0.04906 -0.00313 D6 -3.08858 -0.00010 -0.00349 -0.01093 -0.01481 -3.10339 D7 0.01679 -0.00005 -0.00064 -0.00532 -0.00594 0.01085 D8 -2.71697 -0.00010 0.00303 0.03590 0.03967 -2.67729 D9 2.81149 -0.00152 -0.00135 -0.07521 -0.07756 2.73394 D10 0.07773 -0.00158 0.00232 -0.03399 -0.03194 0.04579 D11 -2.29122 -0.00216 0.00772 -0.07800 -0.06985 -2.36106 D12 1.25333 -0.00123 0.00790 -0.00686 0.00108 1.25441 D13 -3.12560 0.00009 -0.00371 0.03308 0.02936 -3.09624 D14 0.01096 -0.00038 -0.00020 -0.02378 -0.02410 -0.01314 D15 -0.37064 0.00061 -0.00729 0.00230 -0.00499 -0.37562 D16 2.76592 0.00014 -0.00378 -0.05455 -0.05844 2.70748 D17 -1.11175 0.00193 -0.01381 -0.02061 -0.03436 -1.14611 D18 2.49431 0.00140 -0.00987 0.01965 0.00991 2.50423 D19 -0.03546 0.00067 0.00101 0.04406 0.04530 0.00984 D20 3.10216 0.00029 0.00378 -0.00077 0.00303 3.10519 D21 0.27322 0.00392 -0.00859 0.05291 0.04434 0.31756 D22 -0.53384 0.00297 0.00601 0.05296 0.05881 -0.47503 D23 -0.52309 0.00027 0.00314 0.00435 0.00755 -0.51554 D24 1.63219 -0.00055 -0.00462 -0.02514 -0.02963 1.60256 D25 -2.61229 -0.00139 -0.00389 -0.02136 -0.02491 -2.63720 D26 2.96232 0.00015 -0.00204 -0.02034 -0.02253 2.93979 D27 -1.16559 -0.00066 -0.00980 -0.04983 -0.05971 -1.22530 D28 0.87312 -0.00150 -0.00907 -0.04605 -0.05500 0.81813 D29 0.52033 -0.00030 -0.00175 0.00890 0.00718 0.52751 D30 -2.80523 0.00000 0.00085 0.00562 0.00648 -2.79875 D31 -2.98138 0.00013 0.00403 0.03690 0.04093 -2.94046 D32 -0.02376 0.00042 0.00663 0.03362 0.04023 0.01647 D33 0.04512 -0.00020 -0.00212 -0.02443 -0.02675 0.01837 D34 2.17268 -0.00071 -0.00463 -0.03774 -0.04231 2.13037 D35 -2.07114 -0.00111 -0.00509 -0.04208 -0.04724 -2.11838 D36 -2.08632 0.00039 0.00407 -0.00682 -0.00314 -2.08946 D37 0.04124 -0.00013 0.00156 -0.02013 -0.01870 0.02254 D38 2.08060 -0.00053 0.00110 -0.02447 -0.02363 2.05697 D39 2.12183 0.00078 0.00581 0.00304 0.00851 2.13034 D40 -2.03379 0.00026 0.00331 -0.01027 -0.00705 -2.04085 D41 0.00557 -0.00014 0.00284 -0.01461 -0.01198 -0.00642 D42 0.63241 0.00151 0.00344 -0.01537 -0.01122 0.62119 D43 -1.52436 0.00196 -0.00203 -0.02509 -0.02720 -1.55156 D44 2.66343 0.00171 0.00292 -0.00589 -0.00283 2.66060 D45 0.45104 -0.00004 0.00000 0.03455 0.03474 0.48578 D46 -3.03549 0.00060 0.00647 0.06271 0.06934 -2.96615 D47 -1.69431 0.00081 0.00360 0.05343 0.05712 -1.63719 D48 1.10234 0.00144 0.01007 0.08160 0.09172 1.19406 D49 2.57019 0.00026 0.00338 0.04760 0.05126 2.62145 D50 -0.91633 0.00090 0.00985 0.07577 0.08585 -0.83048 D51 1.65498 0.00074 -0.00490 -0.00666 -0.01146 1.64352 D52 -0.51519 0.00055 -0.00801 -0.01857 -0.02637 -0.54155 D53 -2.55134 0.00000 -0.00744 -0.02078 -0.02812 -2.57946 D54 -0.49879 0.00006 0.00122 -0.02169 -0.02039 -0.51918 D55 2.80989 0.00033 -0.00027 -0.00219 -0.00251 2.80738 D56 3.00338 -0.00086 -0.00558 -0.05267 -0.05801 2.94537 D57 0.02888 -0.00060 -0.00707 -0.03318 -0.04013 -0.01126 D58 0.00024 0.00025 -0.00051 0.00059 0.00001 0.00026 D59 -2.96031 -0.00002 -0.00307 0.00410 0.00098 -2.95933 D60 2.97710 -0.00004 0.00099 -0.01895 -0.01793 2.95917 D61 0.01654 -0.00030 -0.00157 -0.01543 -0.01696 -0.00042 Item Value Threshold Converged? Maximum Force 0.006223 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.155104 0.001800 NO RMS Displacement 0.039298 0.001200 NO Predicted change in Energy=-1.956685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137863 4.841330 -0.877760 2 6 0 -1.574563 3.552265 -0.395804 3 6 0 -0.189086 3.711566 -0.305504 4 6 0 0.121108 5.109579 -0.716992 5 1 0 -2.111608 2.606848 -0.519180 6 1 0 0.565774 2.924953 -0.384013 7 8 0 -3.253246 5.237942 -1.175662 8 8 0 1.145599 5.757972 -0.859707 9 8 0 -1.081258 5.757965 -1.063106 10 6 0 -2.399344 3.613940 1.642806 11 6 0 -1.738977 2.315647 1.976265 12 6 0 -0.226503 2.399288 2.068751 13 6 0 0.319032 3.766075 1.834320 14 6 0 -0.430561 4.891188 2.119901 15 6 0 -1.830132 4.814418 2.021584 16 1 0 -3.465895 3.564114 1.372472 17 1 0 -2.148122 1.960476 2.961518 18 1 0 0.101951 2.062033 3.091774 19 1 0 1.412321 3.840509 1.721974 20 1 0 0.052589 5.872969 2.249400 21 1 0 -2.431049 5.735832 2.075242 22 1 0 0.226862 1.688526 1.330107 23 1 0 -2.017496 1.571716 1.190698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487036 0.000000 3 C 2.324129 1.397526 0.000000 4 C 2.280516 2.324584 1.489960 0.000000 5 H 2.263223 1.094282 2.227589 3.359734 0.000000 6 H 3.350514 2.230405 1.093041 2.254150 2.699600 7 O 1.220707 2.503530 3.532149 3.407803 2.942271 8 O 3.409059 3.532653 2.505255 1.220805 4.544771 9 O 1.411024 2.356640 2.357473 1.409214 3.359615 10 C 2.815691 2.200000 2.947997 3.762747 2.402335 11 C 3.831924 2.680106 3.091476 4.303441 2.539862 12 C 4.277709 3.036553 2.713035 3.902163 3.208440 13 C 3.814168 2.933406 2.200000 2.890219 3.576420 14 C 3.450122 3.070868 2.707842 2.898275 3.874129 15 C 2.915754 2.738998 3.053630 3.375539 3.377585 16 H 2.908349 2.589223 3.684402 4.429550 2.515710 17 H 4.799946 3.759571 4.192561 5.347681 3.540394 18 H 5.338394 4.146648 3.787764 4.877971 4.270323 19 H 4.512656 3.672812 2.586851 3.037486 4.354626 20 H 3.954932 3.876906 3.355235 3.063812 4.797534 21 H 3.099406 3.406993 3.846037 3.834354 4.077206 22 H 4.517385 3.114069 2.634564 3.988158 3.119554 23 H 3.870837 2.575996 3.187579 4.552953 2.001010 6 7 8 9 10 6 H 0.000000 7 O 4.534484 0.000000 8 O 2.930611 4.440732 0.000000 9 O 3.346616 2.236208 2.236127 0.000000 10 C 3.657134 3.363078 4.840049 3.695424 0.000000 11 C 3.354705 4.557133 5.311603 4.638958 1.494270 12 C 2.630604 5.267385 4.662541 4.671172 2.525479 13 C 2.385240 4.897709 3.450891 3.784642 2.729357 14 C 3.335918 4.352990 3.480469 3.362476 2.394805 15 C 3.885530 3.525197 4.248189 3.311557 1.381529 16 H 4.443886 3.056126 5.573286 4.053581 1.101405 17 H 4.414525 5.392526 6.314375 5.635310 2.129802 18 H 3.611213 6.289257 5.510296 5.685325 3.280914 19 H 2.447461 5.667153 3.226899 4.201338 3.819214 20 H 3.986104 4.802380 3.297642 3.503075 3.388679 21 H 4.788521 3.390027 4.626752 3.416381 2.165741 22 H 2.140519 5.566721 4.711662 4.898875 3.271385 23 H 3.314250 4.535190 5.633301 4.845705 2.126238 11 12 13 14 15 11 C 0.000000 12 C 1.517606 0.000000 13 C 2.521764 1.490193 0.000000 14 C 2.892403 2.500764 1.381783 0.000000 15 C 2.500844 2.899431 2.398540 1.405119 0.000000 16 H 2.214832 3.512162 3.818345 3.396031 2.158779 17 H 1.124397 2.163841 3.258468 3.499629 3.021518 18 H 2.167417 1.126143 2.128867 3.038457 3.529004 19 H 3.510064 2.209778 1.101564 2.158352 3.398789 20 H 3.992349 3.489554 2.163859 1.101862 2.171882 21 H 3.490906 3.999073 3.391302 2.171951 1.101356 22 H 2.162250 1.120856 2.139845 3.363484 3.805334 23 H 1.117193 2.159516 3.269377 3.794822 3.352699 16 17 18 19 20 16 H 0.000000 17 H 2.614048 0.000000 18 H 4.235773 2.256127 0.000000 19 H 4.898524 4.212808 2.599308 0.000000 20 H 4.298784 4.545090 3.903237 2.501588 0.000000 21 H 2.506222 3.888296 4.576704 4.299830 2.493511 22 H 4.141990 2.894134 1.805154 2.487952 4.287778 23 H 2.469929 1.817691 2.889041 4.146483 4.889466 21 22 23 21 H 0.000000 22 H 4.899021 0.000000 23 H 4.277067 2.251715 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 1.450606 1.148459 -0.234562 2 6 0 0.270537 0.696144 -1.018222 3 6 0 0.286692 -0.701270 -1.025373 4 6 0 1.471566 -1.131959 -0.231294 5 1 0 -0.212310 1.342550 -1.757459 6 1 0 -0.143825 -1.356015 -1.787412 7 8 0 1.938987 2.232584 0.041630 8 8 0 1.976089 -2.207988 0.047959 9 8 0 2.154142 0.014154 0.223016 10 6 0 -1.287336 1.349893 0.390907 11 6 0 -2.357154 0.813833 -0.504063 12 6 0 -2.390506 -0.701199 -0.585862 13 6 0 -1.366044 -1.375225 0.260803 14 6 0 -0.889190 -0.779130 1.412586 15 6 0 -0.847928 0.623718 1.480958 16 1 0 -1.096902 2.432996 0.329937 17 1 0 -3.347879 1.182892 -0.121272 18 1 0 -3.405865 -1.067889 -0.265264 19 1 0 -1.240635 -2.458141 0.102665 20 1 0 -0.388246 -1.376634 2.191138 21 1 0 -0.315828 1.112895 2.311958 22 1 0 -2.252711 -1.014882 -1.653071 23 1 0 -2.197001 1.232630 -1.527333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509015 0.8571826 0.6516200 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6099753849 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.510994932160E-01 A.U. after 18 cycles Convg = 0.7451D-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 -0.000346938 0.001005966 -0.003760637 2 6 0.006440844 0.000141632 -0.009517988 3 6 -0.004325643 -0.001014762 -0.010060944 4 6 0.000942368 0.000223530 -0.003566780 5 1 -0.000698458 0.002567242 -0.001653561 6 1 0.000390605 0.000755495 0.000587704 7 8 0.000856193 -0.000088541 0.001638674 8 8 -0.001410094 -0.000462040 0.001619126 9 8 -0.000546686 0.000470798 0.001950973 10 6 -0.000891176 -0.000378684 0.011319616 11 6 -0.003312696 0.006016298 0.000605074 12 6 0.002913801 0.001718012 0.000740370 13 6 0.000477844 0.001464620 0.009674200 14 6 0.005863350 -0.000373541 -0.000602698 15 6 -0.005002351 -0.001930682 -0.001563843 16 1 -0.000438705 -0.000338243 0.000327563 17 1 -0.001160004 -0.000478607 -0.000677678 18 1 0.000368002 0.000773230 -0.000436034 19 1 0.000474826 -0.000073719 0.000544558 20 1 -0.000092458 -0.000444761 0.000454273 21 1 -0.000067155 -0.000322858 0.000305416 22 1 0.001829923 -0.002468209 0.000539006 23 1 -0.002265391 -0.006762176 0.001533611 ------------------------------------------------------------------- Cartesian Forces: Max 0.011319616 RMS 0.003238240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009670199 RMS 0.001612350 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.90D-03 DEPred=-1.96D-03 R= 9.70D-01 SS= 1.41D+00 RLast= 3.89D-01 DXNew= 3.8044D+00 1.1677D+00 Trust test= 9.70D-01 RLast= 3.89D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.00815 0.00993 0.01256 0.01475 Eigenvalues --- 0.01620 0.01650 0.01754 0.01926 0.02112 Eigenvalues --- 0.02233 0.02330 0.02430 0.02634 0.03002 Eigenvalues --- 0.03902 0.05014 0.05137 0.06139 0.07198 Eigenvalues --- 0.07327 0.07984 0.08518 0.11238 0.13204 Eigenvalues --- 0.14555 0.15157 0.15535 0.15712 0.15836 Eigenvalues --- 0.16188 0.19871 0.20386 0.21205 0.22221 Eigenvalues --- 0.24533 0.24931 0.24967 0.28223 0.29083 Eigenvalues --- 0.30237 0.30724 0.31010 0.31038 0.31244 Eigenvalues --- 0.33316 0.33551 0.33678 0.33685 0.33931 Eigenvalues --- 0.35500 0.37394 0.38745 0.42671 0.43403 Eigenvalues --- 0.43999 0.50976 0.52586 0.59682 0.97015 Eigenvalues --- 1.004411000.000001000.000001000.000001000.00000 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=-1.88486291D-03 EMin= 4.57791336D-03 Quartic linear search produced a step of 0.11531. Iteration 1 RMS(Cart)= 0.04054907 RMS(Int)= 0.00140021 Iteration 2 RMS(Cart)= 0.00160444 RMS(Int)= 0.00050357 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00050357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050357 Iteration 1 RMS(Cart)= 0.00009773 RMS(Int)= 0.00003424 Iteration 2 RMS(Cart)= 0.00002917 RMS(Int)= 0.00003770 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00003998 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00004078 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00004103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81009 0.00118 0.00151 0.01037 0.01190 2.82199 R2 2.30680 -0.00121 0.00057 0.00147 0.00204 2.30884 R3 2.66645 -0.00090 0.00064 0.00106 0.00178 2.66823 R4 2.64094 -0.00148 -0.00007 -0.00079 -0.00092 2.64003 R5 2.06789 0.00074 -0.00059 0.00028 -0.00009 2.06780 R6 4.15740 0.00967 0.00000 0.00000 0.00000 4.15740 R7 2.81562 0.00061 0.00079 0.00509 0.00583 2.82145 R8 2.06555 0.00067 -0.00147 -0.00458 -0.00625 2.05930 R9 4.15740 0.00928 0.00000 0.00000 0.00000 4.15740 R10 2.30699 -0.00162 0.00049 0.00050 0.00100 2.30798 R11 2.66303 -0.00025 0.00056 0.00229 0.00288 2.66591 R12 3.78136 0.00439 0.02005 0.14664 0.16699 3.94835 R13 4.04499 0.00170 0.01480 0.09939 0.11373 4.15873 R14 2.82376 -0.00319 0.00087 -0.00566 -0.00482 2.81895 R15 2.61071 -0.00190 -0.00022 -0.00300 -0.00332 2.60739 R16 2.08135 0.00036 -0.00051 -0.00107 -0.00158 2.07978 R17 2.86786 0.00491 -0.00228 0.00753 0.00524 2.87310 R18 2.12480 -0.00002 0.00090 0.00348 0.00438 2.12918 R19 2.11119 0.00420 -0.00170 0.00661 0.00493 2.11612 R20 2.81606 -0.00043 -0.00013 -0.00253 -0.00260 2.81346 R21 2.12810 -0.00052 0.00054 0.00035 0.00089 2.12900 R22 2.11811 0.00206 -0.00052 0.00032 -0.00033 2.11778 R23 2.61119 -0.00215 -0.00013 -0.00315 -0.00319 2.60800 R24 2.08165 0.00041 -0.00092 -0.00258 -0.00350 2.07816 R25 2.65529 0.00436 -0.00085 0.00672 0.00585 2.66114 R26 2.08222 -0.00038 0.00024 -0.00019 0.00005 2.08227 R27 2.08126 -0.00022 0.00026 0.00044 0.00070 2.08196 A1 2.35585 -0.00017 -0.00031 0.00064 -0.00205 2.35381 A2 1.89869 0.00012 -0.00024 0.00014 -0.00165 1.89704 A3 2.02761 0.00011 0.00043 0.00448 0.00250 2.03011 A4 1.87305 0.00022 -0.00002 0.00017 0.00036 1.87341 A5 2.12526 -0.00036 -0.00478 -0.01812 -0.02312 2.10215 A6 2.20472 0.00037 0.00216 0.01837 0.02038 2.22510 A7 1.87078 -0.00049 0.00029 -0.00154 -0.00089 1.86989 A8 2.21177 0.00103 0.00064 0.01662 0.01704 2.22881 A9 2.10788 -0.00020 -0.00280 -0.01123 -0.01434 2.09354 A10 2.35370 -0.00035 -0.00025 0.00006 -0.00261 2.35109 A11 1.89854 0.00063 -0.00012 0.00343 0.00160 1.90014 A12 2.02966 -0.00020 0.00022 0.00253 0.00031 2.02997 A13 1.90446 0.00218 -0.00403 -0.01978 -0.02390 1.88056 A14 1.82227 0.00163 -0.00138 0.00223 0.00062 1.82289 A15 1.88362 -0.00048 0.00021 -0.00171 -0.00059 1.88304 A16 2.10798 0.00076 0.00032 0.00384 0.00419 2.11217 A17 2.03020 -0.00079 0.00108 -0.00027 0.00075 2.03095 A18 2.10085 -0.00002 -0.00033 -0.00197 -0.00232 2.09853 A19 1.98904 -0.00058 -0.00071 -0.00550 -0.00615 1.98288 A20 1.88513 -0.00056 -0.00002 -0.00540 -0.00573 1.87940 A21 1.88753 0.00038 0.00248 0.00901 0.01145 1.89899 A22 1.90356 0.00096 -0.00296 -0.00521 -0.00813 1.89543 A23 1.90499 0.00065 0.00193 0.01894 0.02044 1.92544 A24 1.89135 -0.00091 -0.00064 -0.01263 -0.01293 1.87842 A25 1.98866 0.00005 0.00041 0.00278 0.00284 1.99150 A26 1.90661 0.00051 -0.00194 -0.00527 -0.00724 1.89937 A27 1.90499 0.00017 0.00050 0.01161 0.01225 1.91723 A28 1.88685 -0.00079 -0.00050 -0.01081 -0.01104 1.87580 A29 1.90696 0.00020 0.00133 0.00324 0.00442 1.91138 A30 1.86584 -0.00017 0.00020 -0.00209 -0.00200 1.86383 A31 2.11263 0.00002 -0.00053 -0.00456 -0.00520 2.10743 A32 2.02790 -0.00014 0.00136 0.00299 0.00439 2.03229 A33 2.09956 0.00004 0.00035 -0.00171 -0.00140 2.09816 A34 2.07304 -0.00053 -0.00057 -0.00407 -0.00457 2.06847 A35 2.10823 0.00018 -0.00006 0.00113 0.00101 2.10924 A36 2.08709 0.00040 0.00030 0.00497 0.00522 2.09231 A37 2.06809 0.00038 -0.00025 0.00094 0.00054 2.06863 A38 2.11243 -0.00029 -0.00004 -0.00154 -0.00156 2.11087 A39 2.08788 -0.00003 0.00027 0.00292 0.00322 2.09110 A40 1.79823 0.00038 -0.00237 -0.02540 -0.02810 1.77013 A41 1.84223 -0.00110 -0.00490 -0.03893 -0.04414 1.79809 D1 3.08398 0.00125 -0.00107 0.10351 0.10243 -3.09678 D2 0.33774 0.00060 0.00507 0.09731 0.10197 0.43971 D3 -0.00516 -0.00044 0.00393 -0.03111 -0.02715 -0.03231 D4 -2.75140 -0.00108 0.01007 -0.03731 -0.02761 -2.77900 D5 -0.00313 0.00078 -0.00566 0.05642 0.05068 0.04755 D6 -3.10339 -0.00054 -0.00171 -0.04957 -0.05162 3.12818 D7 0.01085 -0.00007 -0.00069 -0.00556 -0.00624 0.00461 D8 -2.67729 -0.00070 0.00457 -0.01037 -0.00559 -2.68288 D9 2.73394 0.00040 -0.00894 -0.00994 -0.01898 2.71496 D10 0.04579 -0.00023 -0.00368 -0.01476 -0.01833 0.02746 D11 -2.36106 -0.00050 -0.00805 -0.02601 -0.03396 -2.39502 D12 1.25441 -0.00118 0.00012 -0.02673 -0.02666 1.22775 D13 -3.09624 -0.00142 0.00339 -0.09710 -0.09353 3.09341 D14 -0.01314 0.00055 -0.00278 0.04047 0.03772 0.02458 D15 -0.37562 -0.00045 -0.00058 -0.08413 -0.08468 -0.46031 D16 2.70748 0.00152 -0.00674 0.05344 0.04657 2.75404 D17 -1.14611 0.00039 -0.00396 -0.03590 -0.03981 -1.18592 D18 2.50423 -0.00031 0.00114 -0.04487 -0.04358 2.46065 D19 0.00984 -0.00082 0.00522 -0.05981 -0.05462 -0.04478 D20 3.10519 0.00072 0.00035 0.04884 0.04928 -3.12871 D21 0.31756 0.00064 0.00511 0.04877 0.05359 0.37114 D22 -0.47503 -0.00026 0.00678 0.05279 0.05992 -0.41511 D23 -0.51554 0.00016 0.00087 0.01137 0.01227 -0.50327 D24 1.60256 0.00060 -0.00342 -0.00272 -0.00599 1.59657 D25 -2.63720 -0.00056 -0.00287 -0.01571 -0.01825 -2.65545 D26 2.93979 0.00032 -0.00260 0.00626 0.00356 2.94335 D27 -1.22530 0.00077 -0.00689 -0.00783 -0.01470 -1.24000 D28 0.81813 -0.00040 -0.00634 -0.02082 -0.02696 0.79116 D29 0.52751 0.00009 0.00083 0.00331 0.00415 0.53166 D30 -2.79875 0.00049 0.00075 0.01798 0.01867 -2.78008 D31 -2.94046 -0.00021 0.00472 0.00899 0.01380 -2.92665 D32 0.01647 0.00019 0.00464 0.02366 0.02833 0.04479 D33 0.01837 -0.00007 -0.00308 -0.02411 -0.02739 -0.00901 D34 2.13037 -0.00068 -0.00488 -0.03997 -0.04486 2.08552 D35 -2.11838 -0.00050 -0.00545 -0.03890 -0.04448 -2.16286 D36 -2.08946 0.00034 -0.00036 -0.00976 -0.01031 -2.09978 D37 0.02254 -0.00027 -0.00216 -0.02562 -0.02778 -0.00525 D38 2.05697 -0.00009 -0.00272 -0.02455 -0.02741 2.02956 D39 2.13034 0.00050 0.00098 -0.00246 -0.00170 2.12864 D40 -2.04085 -0.00011 -0.00081 -0.01832 -0.01917 -2.06001 D41 -0.00642 0.00007 -0.00138 -0.01725 -0.01879 -0.02521 D42 0.62119 0.00109 -0.00129 -0.01674 -0.01754 0.60366 D43 -1.55156 0.00114 -0.00314 -0.02783 -0.03096 -1.58252 D44 2.66060 0.00014 -0.00033 -0.02504 -0.02516 2.63544 D45 0.48578 -0.00001 0.00401 0.02648 0.03066 0.51644 D46 -2.96615 -0.00027 0.00800 0.01479 0.02285 -2.94330 D47 -1.63719 -0.00013 0.00659 0.03920 0.04593 -1.59126 D48 1.19406 -0.00039 0.01058 0.02751 0.03812 1.23218 D49 2.62145 0.00040 0.00591 0.04588 0.05201 2.67346 D50 -0.83048 0.00014 0.00990 0.03419 0.04419 -0.78629 D51 1.64352 -0.00086 -0.00132 -0.02012 -0.02110 1.62242 D52 -0.54155 -0.00118 -0.00304 -0.03359 -0.03614 -0.57769 D53 -2.57946 -0.00026 -0.00324 -0.02137 -0.02431 -2.60377 D54 -0.51918 0.00018 -0.00235 -0.01251 -0.01481 -0.53399 D55 2.80738 -0.00021 -0.00029 -0.02555 -0.02587 2.78150 D56 2.94537 0.00048 -0.00669 -0.00113 -0.00768 2.93769 D57 -0.01126 0.00009 -0.00463 -0.01418 -0.01874 -0.03000 D58 0.00026 0.00019 0.00000 -0.00063 -0.00072 -0.00046 D59 -2.95933 -0.00017 0.00011 -0.01461 -0.01455 -2.97389 D60 2.95917 0.00056 -0.00207 0.01186 0.00980 2.96897 D61 -0.00042 0.00019 -0.00196 -0.00212 -0.00404 -0.00446 Item Value Threshold Converged? Maximum Force 0.004852 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.188460 0.001800 NO RMS Displacement 0.040886 0.001200 NO Predicted change in Energy=-1.075878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123452 4.872215 -0.876330 2 6 0 -1.581799 3.561430 -0.408901 3 6 0 -0.192852 3.689196 -0.330006 4 6 0 0.144712 5.084123 -0.741605 5 1 0 -2.159280 2.642182 -0.546186 6 1 0 0.554786 2.900924 -0.414798 7 8 0 -3.242328 5.320581 -1.075933 8 8 0 1.177143 5.732604 -0.813795 9 8 0 -1.050197 5.776983 -1.028515 10 6 0 -2.401561 3.585731 1.632520 11 6 0 -1.730801 2.298942 1.978194 12 6 0 -0.218056 2.409610 2.082618 13 6 0 0.312094 3.773785 1.809591 14 6 0 -0.445549 4.893639 2.086300 15 6 0 -1.847425 4.796217 1.995048 16 1 0 -3.464983 3.523670 1.355868 17 1 0 -2.135745 1.958367 2.972938 18 1 0 0.095864 2.127437 3.127174 19 1 0 1.401159 3.859722 1.683409 20 1 0 0.029141 5.880031 2.212248 21 1 0 -2.464750 5.706829 2.054216 22 1 0 0.266053 1.674162 1.389306 23 1 0 -2.012641 1.528773 1.215722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493331 0.000000 3 C 2.329211 1.397041 0.000000 4 C 2.282022 2.325968 1.493046 0.000000 5 H 2.254624 1.094234 2.238261 3.362982 0.000000 6 H 3.357374 2.236358 1.089736 2.245289 2.729535 7 O 1.221784 2.509363 3.537956 3.411705 2.937252 8 O 3.411467 3.534076 2.507280 1.221332 4.555660 9 O 1.411964 2.361186 2.362586 1.410737 3.360013 10 C 2.833146 2.200000 2.956452 3.790139 2.386576 11 C 3.863188 2.704497 3.102561 4.321122 2.583390 12 C 4.295385 3.064988 2.731068 3.906515 3.276133 13 C 3.788484 2.924659 2.200000 2.872909 3.596929 14 C 3.404849 3.048258 2.711655 2.895124 3.864701 15 C 2.885616 2.715553 3.060880 3.397171 3.345892 16 H 2.932744 2.581127 3.684619 4.456939 2.469755 17 H 4.827788 3.783320 4.204765 5.363644 3.585023 18 H 5.337342 4.168299 3.804542 4.869480 4.340991 19 H 4.472169 3.655787 2.573672 2.993077 4.373811 20 H 3.897264 3.852461 3.363345 3.061384 4.783493 21 H 3.066133 3.383680 3.862238 3.874748 4.030815 22 H 4.590249 3.195291 2.688306 4.022852 3.250451 23 H 3.945576 2.637560 3.219991 4.596284 2.089379 6 7 8 9 10 6 H 0.000000 7 O 4.550815 0.000000 8 O 2.926592 4.446370 0.000000 9 O 3.350274 2.239641 2.238106 0.000000 10 C 3.660664 3.324502 4.837421 3.702550 0.000000 11 C 3.363436 4.554417 5.295411 4.647612 1.491722 12 C 2.660031 5.253230 4.623643 4.659486 2.520623 13 C 2.401810 4.832468 3.386360 3.731419 2.725921 14 C 3.350683 4.243109 3.427469 3.293626 2.396356 15 C 3.894883 3.413450 4.232545 3.277104 1.379772 16 H 4.436397 3.031851 5.579979 4.073560 1.100570 17 H 4.427655 5.377953 6.289630 5.636655 2.125016 18 H 3.654375 6.245463 5.449553 5.648221 3.255417 19 H 2.457258 5.595539 3.129520 4.127901 3.812918 20 H 4.006588 4.672005 3.239843 3.417328 3.392375 21 H 4.804866 3.248331 4.635682 3.392509 2.163534 22 H 2.200705 5.628722 4.706876 4.940801 3.290807 23 H 3.336627 4.598003 5.653836 4.900020 2.134492 11 12 13 14 15 11 C 0.000000 12 C 1.520378 0.000000 13 C 2.525274 1.488817 0.000000 14 C 2.897587 2.494427 1.380096 0.000000 15 C 2.500053 2.891090 2.396516 1.408217 0.000000 16 H 2.212383 3.508822 3.812445 3.395192 2.155092 17 H 1.126715 2.161902 3.262061 3.501245 3.015426 18 H 2.164780 1.126616 2.119727 3.004733 3.490053 19 H 3.511710 2.209989 1.099713 2.154445 3.395209 20 H 3.997045 3.481627 2.162976 1.101890 2.177918 21 H 3.486854 3.989999 3.392251 2.177035 1.101728 22 H 2.173607 1.120682 2.141769 3.370046 3.818500 23 H 1.119803 2.178972 3.285902 3.812612 3.363159 16 17 18 19 20 16 H 0.000000 17 H 2.613803 0.000000 18 H 4.215048 2.243313 0.000000 19 H 4.888717 4.217551 2.605584 0.000000 20 H 4.300550 4.543659 3.863095 2.498750 0.000000 21 H 2.500868 3.873405 4.529904 4.300530 2.504888 22 H 4.164424 2.890900 1.804053 2.480249 4.292166 23 H 2.471549 1.813150 2.908236 4.160059 4.908705 21 22 23 21 H 0.000000 22 H 4.915465 0.000000 23 H 4.285281 2.289916 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 1.447244 1.156129 -0.270936 2 6 0 0.261288 0.685723 -1.046992 3 6 0 0.291415 -0.710993 -1.047557 4 6 0 1.493937 -1.125410 -0.265646 5 1 0 -0.217110 1.341814 -1.780496 6 1 0 -0.134846 -1.386469 -1.788879 7 8 0 1.876562 2.248164 0.069508 8 8 0 1.967277 -2.197270 0.078905 9 8 0 2.144750 0.029523 0.216801 10 6 0 -1.312567 1.348882 0.339803 11 6 0 -2.387975 0.757184 -0.507916 12 6 0 -2.387491 -0.763154 -0.518907 13 6 0 -1.310362 -1.376823 0.305580 14 6 0 -0.823625 -0.731417 1.424152 15 6 0 -0.825109 0.676689 1.441761 16 1 0 -1.145374 2.431344 0.232199 17 1 0 -3.377448 1.113335 -0.103458 18 1 0 -3.373212 -1.129944 -0.115069 19 1 0 -1.149924 -2.457051 0.176213 20 1 0 -0.294826 -1.289725 2.213345 21 1 0 -0.300735 1.214924 2.247453 22 1 0 -2.310565 -1.136047 -1.572929 23 1 0 -2.285207 1.153616 -1.550144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511135 0.8655849 0.6555114 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0410355674 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513889910860E-01 A.U. after 14 cycles Convg = 0.8641D-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 0.000249115 0.003420437 0.008788691 2 6 0.003489187 0.001227076 -0.015243193 3 6 -0.005503642 0.002233272 -0.013890741 4 6 -0.001448588 0.003501497 0.008677926 5 1 0.001136625 0.001119527 -0.000308077 6 1 0.000572213 -0.001967192 0.001518211 7 8 0.003989559 -0.002347199 -0.002499636 8 8 -0.002165264 -0.002280038 -0.002886352 9 8 -0.000055326 -0.003579379 -0.004450989 10 6 -0.001935318 -0.001009313 0.008776060 11 6 -0.001792101 0.004232068 0.001184312 12 6 0.001612032 -0.000236739 0.000226223 13 6 0.001023196 0.000658641 0.008339442 14 6 0.001214190 0.001334443 0.000684763 15 6 -0.001074463 0.000717057 0.000970739 16 1 -0.001427290 -0.000404821 0.000605100 17 1 -0.000885937 -0.000351164 -0.001353629 18 1 0.000514886 0.000109056 -0.000358605 19 1 0.001926141 -0.000277940 0.000618227 20 1 -0.000651025 -0.000362080 -0.000221264 21 1 0.000532307 -0.000230033 -0.000393923 22 1 0.000609706 -0.001840228 -0.000029507 23 1 0.000069799 -0.003666948 0.001246220 ------------------------------------------------------------------- Cartesian Forces: Max 0.015243193 RMS 0.003719731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009468388 RMS 0.001654679 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= -2.89D-04 DEPred=-1.08D-03 R= 2.69D-01 Trust test= 2.69D-01 RLast= 3.71D-01 DXMaxT set to 2.26D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00960 0.01002 0.01222 0.01617 Eigenvalues --- 0.01631 0.01763 0.01840 0.01998 0.02186 Eigenvalues --- 0.02279 0.02357 0.02558 0.02892 0.03873 Eigenvalues --- 0.04033 0.04986 0.05145 0.05952 0.07186 Eigenvalues --- 0.07429 0.07688 0.08552 0.11599 0.13219 Eigenvalues --- 0.14704 0.15168 0.15378 0.15674 0.15786 Eigenvalues --- 0.16186 0.19887 0.20360 0.21083 0.22245 Eigenvalues --- 0.24572 0.24910 0.24940 0.27454 0.28993 Eigenvalues --- 0.30249 0.30678 0.31011 0.31031 0.31256 Eigenvalues --- 0.33316 0.33549 0.33678 0.33685 0.34072 Eigenvalues --- 0.35406 0.36699 0.38120 0.42541 0.42768 Eigenvalues --- 0.43876 0.50827 0.52612 0.60370 0.96989 Eigenvalues --- 1.006191000.000001000.000001000.000001000.00000 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=-1.15110584D-03 EMin= 4.43315838D-03 Quartic linear search produced a step of -0.41120. Iteration 1 RMS(Cart)= 0.01514604 RMS(Int)= 0.00032273 Iteration 2 RMS(Cart)= 0.00036662 RMS(Int)= 0.00012705 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012705 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82199 -0.00263 -0.00489 0.00332 -0.00154 2.82045 R2 2.30884 -0.00411 -0.00084 -0.00198 -0.00282 2.30602 R3 2.66823 -0.00304 -0.00073 -0.00395 -0.00473 2.66350 R4 2.64003 -0.00283 0.00038 -0.00487 -0.00444 2.63559 R5 2.06780 -0.00076 0.00004 -0.00165 -0.00164 2.06616 R6 4.15740 0.00947 0.00000 0.00000 0.00000 4.15740 R7 2.82145 -0.00158 -0.00240 0.00117 -0.00123 2.82022 R8 2.05930 0.00267 0.00257 0.00057 0.00315 2.06245 R9 4.15740 0.00930 0.00000 0.00000 0.00000 4.15740 R10 2.30798 -0.00287 -0.00041 -0.00195 -0.00236 2.30563 R11 2.66591 -0.00254 -0.00118 -0.00194 -0.00319 2.66272 R12 3.94835 0.00266 -0.06867 0.14961 0.08089 4.02924 R13 4.15873 0.00027 -0.04677 0.09508 0.04839 4.20712 R14 2.81895 -0.00119 0.00198 -0.00920 -0.00723 2.81171 R15 2.60739 0.00092 0.00137 -0.00170 -0.00034 2.60706 R16 2.07978 0.00125 0.00065 0.00155 0.00220 2.08198 R17 2.87310 0.00209 -0.00215 0.01553 0.01338 2.88648 R18 2.12918 -0.00077 -0.00180 0.00135 -0.00045 2.12873 R19 2.11612 0.00234 -0.00203 0.01028 0.00824 2.12436 R20 2.81346 0.00071 0.00107 -0.00043 0.00065 2.81410 R21 2.12900 -0.00022 -0.00037 -0.00039 -0.00076 2.12824 R22 2.11778 0.00088 0.00014 0.00321 0.00338 2.12116 R23 2.60800 0.00099 0.00131 -0.00114 0.00017 2.60818 R24 2.07816 0.00181 0.00144 0.00157 0.00301 2.08116 R25 2.66114 0.00102 -0.00241 0.00962 0.00722 2.66836 R26 2.08227 -0.00063 -0.00002 -0.00154 -0.00156 2.08071 R27 2.08196 -0.00051 -0.00029 -0.00078 -0.00107 2.08089 A1 2.35381 -0.00017 0.00084 -0.00101 -0.00063 2.35318 A2 1.89704 0.00107 0.00068 0.00292 0.00286 1.89990 A3 2.03011 -0.00068 -0.00103 0.00117 -0.00033 2.02978 A4 1.87341 -0.00041 -0.00015 -0.00044 -0.00070 1.87271 A5 2.10215 0.00127 0.00951 -0.00873 0.00071 2.10286 A6 2.22510 -0.00068 -0.00838 0.01518 0.00682 2.23192 A7 1.86989 -0.00015 0.00036 -0.00137 -0.00119 1.86870 A8 2.22881 -0.00084 -0.00701 0.01382 0.00683 2.23564 A9 2.09354 0.00102 0.00590 -0.00403 0.00188 2.09542 A10 2.35109 0.00024 0.00107 -0.00096 -0.00016 2.35093 A11 1.90014 0.00031 -0.00066 0.00377 0.00250 1.90264 A12 2.02997 -0.00034 -0.00013 -0.00025 -0.00065 2.02932 A13 1.88056 0.00070 0.00983 -0.02229 -0.01237 1.86819 A14 1.82289 0.00248 -0.00025 0.00623 0.00611 1.82900 A15 1.88304 -0.00068 0.00024 -0.00235 -0.00251 1.88053 A16 2.11217 0.00007 -0.00172 0.00106 -0.00069 2.11148 A17 2.03095 -0.00048 -0.00031 -0.00269 -0.00301 2.02794 A18 2.09853 0.00032 0.00096 -0.00067 0.00026 2.09879 A19 1.98288 0.00020 0.00253 -0.00208 0.00047 1.98335 A20 1.87940 -0.00068 0.00236 -0.00938 -0.00697 1.87243 A21 1.89899 0.00137 -0.00471 0.01206 0.00734 1.90633 A22 1.89543 0.00090 0.00334 0.00189 0.00523 1.90066 A23 1.92544 -0.00129 -0.00841 0.01418 0.00582 1.93125 A24 1.87842 -0.00053 0.00532 -0.01845 -0.01320 1.86521 A25 1.99150 -0.00023 -0.00117 0.00070 -0.00038 1.99112 A26 1.89937 0.00076 0.00298 -0.00166 0.00126 1.90063 A27 1.91723 -0.00031 -0.00504 0.01230 0.00730 1.92453 A28 1.87580 -0.00063 0.00454 -0.01283 -0.00830 1.86751 A29 1.91138 0.00070 -0.00182 0.00507 0.00322 1.91460 A30 1.86383 -0.00030 0.00082 -0.00464 -0.00382 1.86001 A31 2.10743 -0.00021 0.00214 -0.00585 -0.00372 2.10371 A32 2.03229 -0.00038 -0.00180 -0.00003 -0.00194 2.03035 A33 2.09816 0.00047 0.00057 -0.00117 -0.00069 2.09747 A34 2.06847 -0.00016 0.00188 -0.00225 -0.00035 2.06811 A35 2.10924 0.00048 -0.00042 0.00203 0.00157 2.11081 A36 2.09231 -0.00033 -0.00215 0.00305 0.00086 2.09317 A37 2.06863 0.00011 -0.00022 0.00228 0.00210 2.07073 A38 2.11087 0.00018 0.00064 -0.00163 -0.00101 2.10986 A39 2.09110 -0.00033 -0.00132 0.00144 0.00010 2.09119 A40 1.77013 -0.00041 0.01155 -0.03331 -0.02164 1.74849 A41 1.79809 0.00122 0.01815 -0.03799 -0.01974 1.77835 D1 -3.09678 -0.00237 -0.04212 -0.02204 -0.06409 3.12231 D2 0.43971 -0.00255 -0.04193 -0.03970 -0.08150 0.35822 D3 -0.03231 0.00152 0.01117 0.03126 0.04250 0.01019 D4 -2.77900 0.00134 0.01135 0.01359 0.02509 -2.75391 D5 0.04755 -0.00247 -0.02084 -0.04761 -0.06842 -0.02087 D6 3.12818 0.00061 0.02122 -0.00561 0.01586 -3.13915 D7 0.00461 -0.00001 0.00256 -0.00307 -0.00051 0.00410 D8 -2.68288 -0.00039 0.00230 -0.02085 -0.01862 -2.70150 D9 2.71496 0.00077 0.00780 0.00872 0.01657 2.73152 D10 0.02746 0.00039 0.00754 -0.00907 -0.00154 0.02592 D11 -2.39502 -0.00026 0.01396 -0.00821 0.00579 -2.38924 D12 1.22775 -0.00069 0.01096 -0.02419 -0.01325 1.21450 D13 3.09341 0.00243 0.03846 0.02087 0.05927 -3.13050 D14 0.02458 -0.00152 -0.01551 -0.02617 -0.04173 -0.01715 D15 -0.46031 0.00223 0.03482 0.04248 0.07727 -0.38304 D16 2.75404 -0.00172 -0.01915 -0.00455 -0.02373 2.73031 D17 -1.18592 -0.00005 0.01637 -0.03887 -0.02259 -1.20852 D18 2.46065 -0.00013 0.01792 -0.06006 -0.04231 2.41834 D19 -0.04478 0.00249 0.02246 0.04576 0.06823 0.02344 D20 -3.12871 -0.00066 -0.02027 0.00856 -0.01183 -3.14053 D21 0.37114 -0.00128 -0.02203 0.03603 0.01406 0.38521 D22 -0.41511 -0.00185 -0.02464 0.04514 0.02037 -0.39474 D23 -0.50327 -0.00023 -0.00505 0.01013 0.00510 -0.49817 D24 1.59657 0.00055 0.00246 0.00471 0.00715 1.60372 D25 -2.65545 0.00027 0.00751 -0.01578 -0.00834 -2.66379 D26 2.94335 0.00002 -0.00146 0.01850 0.01706 2.96041 D27 -1.24000 0.00080 0.00604 0.01308 0.01911 -1.22089 D28 0.79116 0.00053 0.01109 -0.00740 0.00362 0.79479 D29 0.53166 0.00035 -0.00171 0.00393 0.00221 0.53387 D30 -2.78008 0.00004 -0.00768 0.01805 0.01037 -2.76970 D31 -2.92665 -0.00005 -0.00568 -0.00510 -0.01080 -2.93745 D32 0.04479 -0.00036 -0.01165 0.00902 -0.00264 0.04216 D33 -0.00901 -0.00004 0.01126 -0.02115 -0.00988 -0.01890 D34 2.08552 -0.00045 0.01845 -0.03823 -0.01980 2.06572 D35 -2.16286 -0.00054 0.01829 -0.03784 -0.01955 -2.18241 D36 -2.09978 0.00007 0.00424 -0.00928 -0.00501 -2.10479 D37 -0.00525 -0.00034 0.01142 -0.02636 -0.01493 -0.02017 D38 2.02956 -0.00044 0.01127 -0.02597 -0.01468 2.01488 D39 2.12864 0.00092 0.00070 0.00380 0.00453 2.13317 D40 -2.06001 0.00051 0.00788 -0.01328 -0.00539 -2.06540 D41 -0.02521 0.00041 0.00773 -0.01290 -0.00514 -0.03035 D42 0.60366 0.00028 0.00721 -0.01334 -0.00622 0.59744 D43 -1.58252 -0.00005 0.01273 -0.02871 -0.01601 -1.59853 D44 2.63544 -0.00009 0.01035 -0.02802 -0.01771 2.61773 D45 0.51644 0.00022 -0.01261 0.02203 0.00937 0.52581 D46 -2.94330 -0.00010 -0.00940 -0.00216 -0.01158 -2.95488 D47 -1.59126 -0.00015 -0.01889 0.03277 0.01386 -1.57741 D48 1.23218 -0.00047 -0.01567 0.00858 -0.00709 1.22509 D49 2.67346 0.00018 -0.02139 0.04259 0.02120 2.69466 D50 -0.78629 -0.00014 -0.01817 0.01840 0.00026 -0.78603 D51 1.62242 -0.00115 0.00868 -0.02120 -0.01244 1.60998 D52 -0.57769 -0.00113 0.01486 -0.03429 -0.01943 -0.59712 D53 -2.60377 -0.00058 0.01000 -0.01926 -0.00923 -2.61300 D54 -0.53399 -0.00012 0.00609 -0.00886 -0.00278 -0.53677 D55 2.78150 0.00000 0.01064 -0.02768 -0.01706 2.76445 D56 2.93769 0.00037 0.00316 0.01608 0.01923 2.95692 D57 -0.03000 0.00048 0.00771 -0.00275 0.00495 -0.02505 D58 -0.00046 -0.00003 0.00029 -0.00269 -0.00239 -0.00285 D59 -2.97389 0.00023 0.00598 -0.01633 -0.01035 -2.98423 D60 2.96897 -0.00006 -0.00403 0.01585 0.01182 2.98078 D61 -0.00446 0.00020 0.00166 0.00221 0.00386 -0.00060 Item Value Threshold Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.058424 0.001800 NO RMS Displacement 0.015171 0.001200 NO Predicted change in Energy=-8.892561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124345 4.893422 -0.852315 2 6 0 -1.591879 3.568401 -0.418259 3 6 0 -0.204680 3.686110 -0.334637 4 6 0 0.139382 5.088770 -0.710688 5 1 0 -2.180835 2.658942 -0.564769 6 1 0 0.544488 2.897270 -0.422044 7 8 0 -3.235191 5.336732 -1.094425 8 8 0 1.178915 5.718985 -0.814653 9 8 0 -1.044514 5.780685 -1.034832 10 6 0 -2.400373 3.576078 1.627782 11 6 0 -1.728263 2.295408 1.977041 12 6 0 -0.209169 2.411102 2.087034 13 6 0 0.318817 3.773694 1.800375 14 6 0 -0.442291 4.892307 2.073019 15 6 0 -1.847772 4.788574 1.985227 16 1 0 -3.467947 3.508845 1.363991 17 1 0 -2.141551 1.960508 2.970010 18 1 0 0.101214 2.152112 3.138197 19 1 0 1.411002 3.860925 1.689048 20 1 0 0.028516 5.878703 2.206087 21 1 0 -2.468882 5.695480 2.050789 22 1 0 0.287538 1.663372 1.413152 23 1 0 -2.012649 1.510727 1.223951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492516 0.000000 3 C 2.326092 1.394693 0.000000 4 C 2.276550 2.322564 1.492397 0.000000 5 H 2.253614 1.093366 2.239023 3.362851 0.000000 6 H 3.360421 2.239307 1.091404 2.247242 2.739444 7 O 1.220295 2.506924 3.533528 3.405361 2.926220 8 O 3.405070 3.529793 2.505461 1.220086 4.551289 9 O 1.409462 2.360925 2.362803 1.409051 3.355214 10 C 2.821785 2.200001 2.946907 3.769222 2.386758 11 C 3.861582 2.715986 3.098259 4.302890 2.607255 12 C 4.297625 3.086701 2.736814 3.888270 3.313751 13 C 3.776188 2.935173 2.199999 2.840257 3.617297 14 C 3.374446 3.046432 2.703364 2.850608 3.868899 15 C 2.852915 2.707591 3.049089 3.362567 3.338973 16 H 2.938424 2.588358 3.683160 4.451211 2.469637 17 H 4.817930 3.790492 4.201174 5.341931 3.603334 18 H 5.328422 4.185788 3.808845 4.841419 4.379108 19 H 4.474735 3.680164 2.595436 2.980496 4.407464 20 H 3.867739 3.853617 3.364093 3.023882 4.788082 21 H 3.031504 3.374878 3.854145 3.846673 4.018044 22 H 4.624148 3.242748 2.718182 4.033113 3.316051 23 H 3.970640 2.666070 3.229588 4.601789 2.132183 6 7 8 9 10 6 H 0.000000 7 O 4.548521 0.000000 8 O 2.918684 4.439451 0.000000 9 O 3.348808 2.236003 2.235156 0.000000 10 C 3.651681 3.347721 4.834133 3.713241 0.000000 11 C 3.359055 4.577597 5.288301 4.656828 1.487894 12 C 2.664551 5.276154 4.613963 4.668825 2.523777 13 C 2.399624 4.842925 3.370801 3.731632 2.731818 14 C 3.343538 4.246234 3.413262 3.287951 2.400995 15 C 3.885215 3.421939 4.226799 3.278759 1.379594 16 H 4.434364 3.072321 5.587892 4.097394 1.101736 17 H 4.427004 5.395792 6.282939 5.642340 2.116278 18 H 3.664297 6.260071 5.432223 5.647425 3.250687 19 H 2.477133 5.613629 3.126463 4.139391 3.822495 20 H 4.007773 4.673210 3.236325 3.415341 3.396471 21 H 4.798467 3.257039 4.638721 3.399580 2.162289 22 H 2.226314 5.673723 4.712288 4.971845 3.305960 23 H 3.342268 4.637649 5.661398 4.926655 2.139879 11 12 13 14 15 11 C 0.000000 12 C 1.527458 0.000000 13 C 2.531220 1.489160 0.000000 14 C 2.899452 2.492172 1.380187 0.000000 15 C 2.496042 2.889248 2.399638 1.412036 0.000000 16 H 2.207886 3.513896 3.821015 3.401659 2.156063 17 H 1.126478 2.171815 3.272476 3.505357 3.008997 18 H 2.171590 1.126214 2.113444 2.989761 3.475460 19 H 3.519768 2.210279 1.101304 2.155430 3.401156 20 H 3.997341 3.477775 2.163317 1.101064 2.181196 21 H 3.480582 3.986823 3.395178 2.180058 1.101161 22 H 2.186526 1.122468 2.145781 3.375514 3.828016 23 H 1.124164 2.192745 3.299851 3.823876 3.369126 16 17 18 19 20 16 H 0.000000 17 H 2.595375 0.000000 18 H 4.210397 2.257209 0.000000 19 H 4.902424 4.227656 2.595307 0.000000 20 H 4.307041 4.543679 3.842082 2.500005 0.000000 21 H 2.500240 3.860328 4.510356 4.306965 2.508921 22 H 4.184717 2.900443 1.802600 2.483451 4.297075 23 H 2.475879 1.807662 2.923035 4.178652 4.920382 21 22 23 21 H 0.000000 22 H 4.925681 0.000000 23 H 4.289985 2.312998 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 1.448047 1.143583 -0.243395 2 6 0 0.273156 0.694577 -1.046905 3 6 0 0.282869 -0.700073 -1.052097 4 6 0 1.461965 -1.132923 -0.246106 5 1 0 -0.189182 1.365424 -1.776054 6 1 0 -0.148930 -1.373663 -1.794383 7 8 0 1.916180 2.227711 0.064237 8 8 0 1.941371 -2.211668 0.062256 9 8 0 2.150993 0.008791 0.209037 10 6 0 -1.305716 1.359289 0.333431 11 6 0 -2.386898 0.773506 -0.504263 12 6 0 -2.398880 -0.753900 -0.508518 13 6 0 -1.314358 -1.372349 0.303227 14 6 0 -0.817165 -0.726750 1.417192 15 6 0 -0.814801 0.685201 1.432472 16 1 0 -1.144028 2.444163 0.229862 17 1 0 -3.367527 1.144952 -0.092744 18 1 0 -3.376538 -1.112200 -0.079374 19 1 0 -1.173020 -2.457956 0.183429 20 1 0 -0.295707 -1.285591 2.209733 21 1 0 -0.291352 1.223164 2.238171 22 1 0 -2.350666 -1.140184 -1.561321 23 1 0 -2.300721 1.172255 -1.551792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549601 0.8665163 0.6551155 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1431201099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.520923747549E-01 A.U. after 15 cycles Convg = 0.2808D-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 0.000694002 -0.000976815 -0.001657807 2 6 0.003334774 0.001447938 -0.011152592 3 6 -0.003862415 0.002096290 -0.011096305 4 6 0.000250033 -0.000402666 -0.001609817 5 1 0.001054316 0.000569163 -0.000291086 6 1 -0.000480852 -0.001137117 0.001253921 7 8 0.000173162 -0.000213144 0.000399981 8 8 0.000355943 0.000173152 0.000200025 9 8 -0.000302557 -0.000465278 0.001798852 10 6 -0.002944482 0.001320198 0.009823695 11 6 0.002943458 0.000139348 -0.000020881 12 6 -0.002180271 -0.001138348 -0.000937292 13 6 0.000311324 0.000957514 0.010686483 14 6 -0.001716259 -0.000295037 0.000979684 15 6 0.001524609 0.000526755 0.001232690 16 1 -0.000710207 -0.000087379 0.000291529 17 1 0.000245850 -0.000477786 -0.000540571 18 1 -0.000152465 -0.000413695 0.000003319 19 1 0.000671418 -0.000343944 -0.000357174 20 1 -0.000645371 0.000060390 -0.000703672 21 1 0.000611884 0.000153342 -0.000622494 22 1 -0.000985104 -0.000643925 0.000262517 23 1 0.001809209 -0.000848956 0.002056996 ------------------------------------------------------------------- Cartesian Forces: Max 0.011152592 RMS 0.002835945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011187424 RMS 0.001568844 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= -7.03D-04 DEPred=-8.89D-04 R= 7.91D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 3.8044D+00 7.0388D-01 Trust test= 7.91D-01 RLast= 2.35D-01 DXMaxT set to 2.26D+00 ITU= 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00920 0.00993 0.01176 0.01603 Eigenvalues --- 0.01672 0.01752 0.01823 0.02023 0.02173 Eigenvalues --- 0.02321 0.02425 0.02699 0.02897 0.03846 Eigenvalues --- 0.04483 0.04940 0.05109 0.05790 0.07191 Eigenvalues --- 0.07353 0.07799 0.08566 0.11776 0.13368 Eigenvalues --- 0.14580 0.14758 0.15110 0.15712 0.15803 Eigenvalues --- 0.16274 0.19824 0.20367 0.21021 0.22285 Eigenvalues --- 0.24594 0.24961 0.24995 0.28298 0.30121 Eigenvalues --- 0.30661 0.30960 0.31018 0.31152 0.31390 Eigenvalues --- 0.33326 0.33544 0.33668 0.33680 0.33882 Eigenvalues --- 0.35005 0.37489 0.40203 0.42697 0.43642 Eigenvalues --- 0.44731 0.50623 0.52602 0.60385 0.97053 Eigenvalues --- 1.002081000.000001000.000001000.000001000.00000 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=-3.19265418D-04 EMin= 4.55769053D-03 Quartic linear search produced a step of -0.15298. Iteration 1 RMS(Cart)= 0.00823607 RMS(Int)= 0.00006630 Iteration 2 RMS(Cart)= 0.00005252 RMS(Int)= 0.00004781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004781 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82045 -0.00135 0.00024 -0.00343 -0.00319 2.81726 R2 2.30602 -0.00031 0.00043 -0.00150 -0.00107 2.30495 R3 2.66350 -0.00009 0.00072 -0.00251 -0.00179 2.66171 R4 2.63559 -0.00161 0.00068 -0.00351 -0.00279 2.63279 R5 2.06616 -0.00059 0.00025 -0.00278 -0.00250 2.06366 R6 4.15740 0.01119 0.00000 0.00000 0.00000 4.15740 R7 2.82022 -0.00041 0.00019 -0.00111 -0.00092 2.81931 R8 2.06245 0.00079 -0.00048 0.00297 0.00249 2.06495 R9 4.15740 0.01042 0.00000 0.00000 0.00000 4.15740 R10 2.30563 0.00038 0.00036 -0.00075 -0.00039 2.30524 R11 2.66272 -0.00008 0.00049 -0.00171 -0.00123 2.66150 R12 4.02924 0.00180 -0.01237 0.05681 0.04446 4.07370 R13 4.20712 0.00044 -0.00740 0.03128 0.02386 4.23098 R14 2.81171 0.00118 0.00111 -0.00129 -0.00019 2.81152 R15 2.60706 -0.00007 0.00005 -0.00026 -0.00021 2.60685 R16 2.08198 0.00062 -0.00034 0.00236 0.00203 2.08401 R17 2.88648 -0.00441 -0.00205 -0.00670 -0.00879 2.87769 R18 2.12873 -0.00042 0.00007 -0.00132 -0.00126 2.12748 R19 2.12436 -0.00084 -0.00126 -0.00130 -0.00256 2.12180 R20 2.81410 0.00003 -0.00010 0.00035 0.00025 2.81435 R21 2.12824 0.00006 0.00012 -0.00032 -0.00020 2.12804 R22 2.12116 -0.00045 -0.00052 -0.00110 -0.00162 2.11954 R23 2.60818 0.00008 -0.00003 -0.00008 -0.00010 2.60808 R24 2.08116 0.00067 -0.00046 0.00289 0.00243 2.08359 R25 2.66836 -0.00289 -0.00110 -0.00233 -0.00343 2.66493 R26 2.08071 -0.00031 0.00024 -0.00154 -0.00131 2.07940 R27 2.08089 -0.00026 0.00016 -0.00119 -0.00103 2.07986 A1 2.35318 -0.00010 0.00010 -0.00148 -0.00118 2.35200 A2 1.89990 -0.00025 -0.00044 0.00104 0.00076 1.90066 A3 2.02978 0.00036 0.00005 0.00040 0.00066 2.03044 A4 1.87271 0.00021 0.00011 -0.00075 -0.00068 1.87203 A5 2.10286 0.00119 -0.00011 -0.00037 -0.00046 2.10239 A6 2.23192 -0.00138 -0.00104 -0.00024 -0.00125 2.23067 A7 1.86870 0.00072 0.00018 0.00134 0.00151 1.87021 A8 2.23564 -0.00168 -0.00104 -0.00098 -0.00201 2.23363 A9 2.09542 0.00097 -0.00029 0.00176 0.00149 2.09690 A10 2.35093 0.00039 0.00002 0.00044 0.00065 2.35158 A11 1.90264 -0.00098 -0.00038 -0.00148 -0.00172 1.90092 A12 2.02932 0.00061 0.00010 0.00099 0.00128 2.03060 A13 1.86819 0.00126 0.00189 -0.00286 -0.00099 1.86721 A14 1.82900 0.00221 -0.00094 0.01318 0.01222 1.84122 A15 1.88053 0.00032 0.00038 0.00009 0.00042 1.88094 A16 2.11148 0.00032 0.00011 -0.00117 -0.00107 2.11040 A17 2.02794 -0.00019 0.00046 -0.00203 -0.00159 2.02636 A18 2.09879 -0.00015 -0.00004 -0.00028 -0.00033 2.09846 A19 1.98335 0.00020 -0.00007 0.00157 0.00151 1.98487 A20 1.87243 -0.00007 0.00107 0.00053 0.00157 1.87400 A21 1.90633 0.00128 -0.00112 0.01245 0.01137 1.91770 A22 1.90066 0.00020 -0.00080 0.00309 0.00229 1.90295 A23 1.93125 -0.00142 -0.00089 -0.00886 -0.00982 1.92144 A24 1.86521 -0.00018 0.00202 -0.00929 -0.00728 1.85794 A25 1.99112 -0.00059 0.00006 -0.00395 -0.00392 1.98720 A26 1.90063 0.00031 -0.00019 0.00093 0.00078 1.90141 A27 1.92453 -0.00060 -0.00112 -0.00318 -0.00432 1.92021 A28 1.86751 0.00007 0.00127 -0.00001 0.00125 1.86875 A29 1.91460 0.00107 -0.00049 0.00833 0.00788 1.92248 A30 1.86001 -0.00022 0.00058 -0.00201 -0.00144 1.85857 A31 2.10371 0.00083 0.00057 0.00059 0.00117 2.10488 A32 2.03035 -0.00075 0.00030 -0.00258 -0.00227 2.02808 A33 2.09747 -0.00003 0.00011 0.00190 0.00202 2.09949 A34 2.06811 -0.00018 0.00005 -0.00227 -0.00223 2.06588 A35 2.11081 0.00063 -0.00024 0.00289 0.00261 2.11342 A36 2.09317 -0.00053 -0.00013 -0.00243 -0.00259 2.09057 A37 2.07073 -0.00072 -0.00032 -0.00236 -0.00270 2.06803 A38 2.10986 0.00077 0.00015 0.00200 0.00212 2.11198 A39 2.09119 -0.00014 -0.00001 -0.00153 -0.00158 2.08962 A40 1.74849 0.00134 0.00331 -0.01730 -0.01397 1.73452 A41 1.77835 0.00206 0.00302 -0.01502 -0.01205 1.76629 D1 3.12231 0.00018 0.00980 -0.00861 0.00120 3.12351 D2 0.35822 0.00051 0.01247 -0.00533 0.00711 0.36533 D3 0.01019 -0.00047 -0.00650 -0.00694 -0.01345 -0.00327 D4 -2.75391 -0.00014 -0.00384 -0.00367 -0.00754 -2.76145 D5 -0.02087 0.00075 0.01047 0.01000 0.02047 -0.00039 D6 -3.13915 0.00024 -0.00243 0.01135 0.00890 -3.13025 D7 0.00410 0.00001 0.00008 0.00118 0.00125 0.00535 D8 -2.70150 -0.00041 0.00285 -0.00462 -0.00176 -2.70326 D9 2.73152 0.00043 -0.00253 -0.00247 -0.00500 2.72653 D10 0.02592 0.00001 0.00024 -0.00826 -0.00801 0.01791 D11 -2.38924 -0.00095 -0.00089 -0.01606 -0.01695 -2.40619 D12 1.21450 -0.00110 0.00203 -0.01193 -0.00990 1.20459 D13 -3.13050 -0.00009 -0.00907 0.00717 -0.00189 -3.13239 D14 -0.01715 0.00046 0.00638 0.00498 0.01136 -0.00579 D15 -0.38304 -0.00050 -0.01182 0.01160 -0.00020 -0.38325 D16 2.73031 0.00005 0.00363 0.00941 0.01305 2.74335 D17 -1.20852 0.00112 0.00346 0.00366 0.00715 -1.20136 D18 2.41834 0.00082 0.00647 -0.00258 0.00395 2.42229 D19 0.02344 -0.00076 -0.01044 -0.00932 -0.01974 0.00370 D20 -3.14053 -0.00032 0.00181 -0.01107 -0.00924 3.13341 D21 0.38521 -0.00019 -0.00215 0.01462 0.01247 0.39768 D22 -0.39474 -0.00069 -0.00312 -0.00277 -0.00591 -0.40065 D23 -0.49817 -0.00034 -0.00078 -0.00534 -0.00613 -0.50430 D24 1.60372 -0.00001 -0.00109 -0.00013 -0.00123 1.60249 D25 -2.66379 0.00040 0.00128 -0.00442 -0.00311 -2.66690 D26 2.96041 -0.00026 -0.00261 0.00660 0.00398 2.96439 D27 -1.22089 0.00007 -0.00292 0.01181 0.00888 -1.21200 D28 0.79479 0.00048 -0.00055 0.00753 0.00700 0.80179 D29 0.53387 0.00014 -0.00034 0.00878 0.00845 0.54233 D30 -2.76970 -0.00047 -0.00159 -0.00470 -0.00629 -2.77600 D31 -2.93745 0.00006 0.00165 -0.00397 -0.00230 -2.93975 D32 0.04216 -0.00055 0.00040 -0.01745 -0.01705 0.02511 D33 -0.01890 0.00008 0.00151 -0.00399 -0.00248 -0.02137 D34 2.06572 0.00000 0.00303 -0.00589 -0.00287 2.06285 D35 -2.18241 -0.00043 0.00299 -0.00959 -0.00660 -2.18901 D36 -2.10479 -0.00011 0.00077 -0.00782 -0.00705 -2.11184 D37 -0.02017 -0.00018 0.00228 -0.00972 -0.00744 -0.02761 D38 2.01488 -0.00061 0.00225 -0.01342 -0.01118 2.00371 D39 2.13317 0.00081 -0.00069 0.00675 0.00603 2.13920 D40 -2.06540 0.00073 0.00082 0.00484 0.00564 -2.05976 D41 -0.03035 0.00030 0.00079 0.00115 0.00191 -0.02844 D42 0.59744 0.00003 0.00095 -0.01329 -0.01229 0.58515 D43 -1.59853 -0.00014 0.00245 -0.01801 -0.01542 -1.61395 D44 2.61773 0.00050 0.00271 -0.01134 -0.00863 2.60911 D45 0.52581 0.00023 -0.00143 0.01091 0.00951 0.53532 D46 -2.95488 0.00037 0.00177 0.01098 0.01277 -2.94210 D47 -1.57741 0.00016 -0.00212 0.01219 0.01008 -1.56733 D48 1.22509 0.00030 0.00108 0.01226 0.01335 1.23843 D49 2.69466 -0.00016 -0.00324 0.01034 0.00708 2.70174 D50 -0.78603 -0.00002 -0.00004 0.01041 0.01034 -0.77569 D51 1.60998 -0.00040 0.00190 0.00125 0.00304 1.61303 D52 -0.59712 0.00001 0.00297 0.00258 0.00550 -0.59162 D53 -2.61300 -0.00048 0.00141 -0.00050 0.00085 -2.61215 D54 -0.53677 -0.00028 0.00042 -0.00753 -0.00712 -0.54389 D55 2.76445 0.00031 0.00261 0.00563 0.00824 2.77269 D56 2.95692 -0.00030 -0.00294 -0.00673 -0.00969 2.94723 D57 -0.02505 0.00029 -0.00076 0.00643 0.00568 -0.01938 D58 -0.00285 -0.00013 0.00037 -0.00311 -0.00275 -0.00560 D59 -2.98423 0.00039 0.00158 0.00989 0.01145 -2.97279 D60 2.98078 -0.00061 -0.00181 -0.01563 -0.01742 2.96336 D61 -0.00060 -0.00009 -0.00059 -0.00264 -0.00323 -0.00383 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.030702 0.001800 NO RMS Displacement 0.008242 0.001200 NO Predicted change in Energy=-1.848860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123922 4.899135 -0.864155 2 6 0 -1.595136 3.577650 -0.420725 3 6 0 -0.209530 3.694702 -0.334473 4 6 0 0.138494 5.094244 -0.716525 5 1 0 -2.182302 2.668756 -0.568059 6 1 0 0.538472 2.902086 -0.413821 7 8 0 -3.233641 5.341280 -1.110672 8 8 0 1.178961 5.722698 -0.819375 9 8 0 -1.045175 5.789019 -1.032458 10 6 0 -2.395855 3.573355 1.628380 11 6 0 -1.724244 2.293447 1.980953 12 6 0 -0.209801 2.406797 2.093023 13 6 0 0.315564 3.769327 1.800640 14 6 0 -0.442563 4.888925 2.077253 15 6 0 -1.846352 4.785538 1.991190 16 1 0 -3.465017 3.504335 1.367008 17 1 0 -2.141411 1.956485 2.970844 18 1 0 0.098927 2.152294 3.145655 19 1 0 1.408032 3.853845 1.677879 20 1 0 0.026313 5.877071 2.197848 21 1 0 -2.465037 5.693978 2.048828 22 1 0 0.282221 1.651537 1.425558 23 1 0 -1.997466 1.500646 1.234285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490828 0.000000 3 C 2.322955 1.393214 0.000000 4 C 2.275608 2.322290 1.491913 0.000000 5 H 2.250704 1.092043 2.235835 3.360228 0.000000 6 H 3.358474 2.238017 1.092722 2.248815 2.735114 7 O 1.219729 2.504219 3.529724 3.404067 2.922692 8 O 3.404306 3.529273 2.505156 1.219878 4.548385 9 O 1.408516 2.359412 2.360434 1.408403 3.353321 10 C 2.836259 2.200000 2.940669 3.772878 2.385004 11 C 3.878659 2.726519 3.101463 4.311688 2.616894 12 C 4.315149 3.099836 2.747988 3.903491 3.322761 13 C 3.785325 2.936320 2.200000 2.850066 3.614045 14 C 3.388061 3.047583 2.701277 2.860941 3.866978 15 C 2.871053 2.709140 3.045952 3.371445 3.338171 16 H 2.953318 2.588014 3.678243 4.455806 2.467394 17 H 4.833913 3.798597 4.204603 5.351653 3.610102 18 H 5.344602 4.197685 3.819092 4.855211 4.388897 19 H 4.475407 3.674159 2.586773 2.980518 4.397632 20 H 3.867264 3.843613 3.351270 3.019764 4.777186 21 H 3.038685 3.366640 3.842466 3.845157 4.009988 22 H 4.645342 3.262383 2.741177 4.057266 3.329132 23 H 3.996144 2.686052 3.235984 4.613234 2.155711 6 7 8 9 10 6 H 0.000000 7 O 4.545779 0.000000 8 O 2.920711 4.438624 0.000000 9 O 3.350378 2.235167 2.235303 0.000000 10 C 3.637507 3.365984 4.836371 3.716660 0.000000 11 C 3.350413 4.596272 5.294356 4.664848 1.487795 12 C 2.662610 5.293247 4.626654 4.680375 2.521028 13 C 2.388646 4.852177 3.380176 3.735935 2.723944 14 C 3.333977 4.261175 3.422714 3.292965 2.397407 15 C 3.875417 3.443105 4.234391 3.285013 1.379483 16 H 4.422893 3.093025 5.591773 4.102786 1.102808 17 H 4.419490 5.413740 6.290866 5.649467 2.116889 18 H 3.664049 6.276302 5.443870 5.656091 3.247380 19 H 2.457068 5.615479 3.127517 4.136308 3.814535 20 H 3.991698 4.675540 3.233583 3.404514 3.390915 21 H 4.783343 3.270717 4.637471 3.394019 2.163009 22 H 2.238940 5.692798 4.734788 4.992252 3.302516 23 H 3.333357 4.666629 5.668591 4.943189 2.147125 11 12 13 14 15 11 C 0.000000 12 C 1.522808 0.000000 13 C 2.524193 1.489290 0.000000 14 C 2.896288 2.493067 1.380134 0.000000 15 C 2.495102 2.889132 2.396430 1.410220 0.000000 16 H 2.207593 3.511142 3.814583 3.399524 2.156655 17 H 1.125813 2.168979 3.269939 3.504824 3.008376 18 H 2.168043 1.126108 2.114425 2.987280 3.471437 19 H 3.512527 2.209904 1.102588 2.157681 3.399593 20 H 3.994228 3.479877 2.164261 1.100373 2.177390 21 H 3.480947 3.986678 3.390814 2.176998 1.100616 22 H 2.178627 1.121612 2.151007 3.380931 3.830500 23 H 1.122807 2.180432 3.289038 3.822139 3.374353 16 17 18 19 20 16 H 0.000000 17 H 2.592308 0.000000 18 H 4.206340 2.255663 0.000000 19 H 4.895447 4.227325 2.600653 0.000000 20 H 4.302273 4.546158 3.844162 2.504588 0.000000 21 H 2.501874 3.863121 4.507823 4.303993 2.502510 22 H 4.180679 2.890484 1.800858 2.486217 4.303145 23 H 2.487185 1.801152 2.910815 4.163139 4.917035 21 22 23 21 H 0.000000 22 H 4.927192 0.000000 23 H 4.297224 2.292668 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 1.462216 1.139505 -0.244524 2 6 0 0.281196 0.698222 -1.040154 3 6 0 0.284258 -0.694974 -1.046534 4 6 0 1.464473 -1.136100 -0.247595 5 1 0 -0.177917 1.369999 -1.768501 6 1 0 -0.157983 -1.364973 -1.787861 7 8 0 1.936200 2.220933 0.061403 8 8 0 1.938556 -2.217690 0.058202 9 8 0 2.152261 0.001691 0.217140 10 6 0 -1.306031 1.358305 0.332799 11 6 0 -2.390817 0.777505 -0.503528 12 6 0 -2.410481 -0.745161 -0.510530 13 6 0 -1.323661 -1.365347 0.297043 14 6 0 -0.827305 -0.726571 1.415240 15 6 0 -0.821813 0.683511 1.434234 16 1 0 -1.144042 2.444442 0.231550 17 1 0 -3.369349 1.155403 -0.094720 18 1 0 -3.387633 -1.100122 -0.077751 19 1 0 -1.178424 -2.450445 0.166016 20 1 0 -0.296989 -1.285810 2.200630 21 1 0 -0.289876 1.216426 2.236980 22 1 0 -2.372848 -1.124813 -1.565263 23 1 0 -2.313280 1.167051 -1.553737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579981 0.8617755 0.6525862 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9599366217 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523033846168E-01 A.U. after 13 cycles Convg = 0.6779D-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 -0.000018235 -0.000284491 0.000376936 2 6 0.002720675 0.000334096 -0.011021947 3 6 -0.000868543 0.000139803 -0.011017289 4 6 0.000266274 -0.000325558 0.000269959 5 1 0.000421257 -0.000372271 -0.000124197 6 1 -0.000942344 -0.000516657 0.000934616 7 8 -0.001049750 0.000333506 -0.000330645 8 8 0.000659926 0.000298280 -0.000200113 9 8 0.000081315 0.000526877 0.000037326 10 6 -0.005147967 0.000455243 0.009874458 11 6 0.000703700 -0.000685695 -0.000171986 12 6 -0.000150761 0.000095995 -0.000285635 13 6 0.002924833 0.000619324 0.010481647 14 6 -0.000184342 -0.000266364 0.000190134 15 6 0.000138262 0.000587169 0.000254079 16 1 -0.000003653 -0.000025918 0.000217474 17 1 -0.000087960 -0.000145283 0.000240051 18 1 0.000181815 -0.000259787 0.000201717 19 1 -0.000074828 -0.000127738 0.000129306 20 1 -0.000049140 0.000305344 -0.000141411 21 1 0.000087331 0.000265813 -0.000165306 22 1 0.000037983 -0.000359982 -0.000318465 23 1 0.000354153 -0.000591705 0.000569291 ------------------------------------------------------------------- Cartesian Forces: Max 0.011021947 RMS 0.002698415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010619819 RMS 0.001371076 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= -2.11D-04 DEPred=-1.85D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 9.38D-02 DXNew= 3.8044D+00 2.8134D-01 Trust test= 1.14D+00 RLast= 9.38D-02 DXMaxT set to 2.26D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00445 0.00944 0.01016 0.01123 0.01607 Eigenvalues --- 0.01675 0.01721 0.01792 0.02018 0.02167 Eigenvalues --- 0.02332 0.02447 0.02591 0.03044 0.03867 Eigenvalues --- 0.04487 0.04977 0.05049 0.05659 0.07179 Eigenvalues --- 0.07299 0.07817 0.08511 0.11098 0.13239 Eigenvalues --- 0.13428 0.14716 0.15083 0.15683 0.15768 Eigenvalues --- 0.15981 0.19810 0.20337 0.21195 0.22281 Eigenvalues --- 0.24613 0.24968 0.25003 0.28315 0.30286 Eigenvalues --- 0.30642 0.30882 0.31013 0.31053 0.31309 Eigenvalues --- 0.33282 0.33552 0.33679 0.33698 0.34315 Eigenvalues --- 0.35284 0.37549 0.40730 0.42712 0.43544 Eigenvalues --- 0.44163 0.52522 0.55032 0.60351 0.97053 Eigenvalues --- 1.022581000.000001000.000001000.000001000.00000 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=-3.46223499D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17298 -0.17298 Iteration 1 RMS(Cart)= 0.00728237 RMS(Int)= 0.00002957 Iteration 2 RMS(Cart)= 0.00003881 RMS(Int)= 0.00001198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001198 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81726 0.00035 -0.00055 0.00166 0.00111 2.81837 R2 2.30495 0.00114 -0.00019 0.00126 0.00107 2.30603 R3 2.66171 0.00097 -0.00031 0.00230 0.00199 2.66370 R4 2.63279 0.00090 -0.00048 0.00199 0.00153 2.63432 R5 2.06366 0.00038 -0.00043 0.00122 0.00081 2.06447 R6 4.15740 0.01062 0.00000 0.00000 0.00000 4.15740 R7 2.81931 0.00013 -0.00016 0.00062 0.00046 2.81977 R8 2.06495 -0.00018 0.00043 -0.00067 -0.00023 2.06472 R9 4.15740 0.01016 0.00000 0.00000 0.00000 4.15740 R10 2.30524 0.00073 -0.00007 0.00071 0.00064 2.30588 R11 2.66150 0.00085 -0.00021 0.00223 0.00201 2.66351 R12 4.07370 0.00109 0.00769 0.01889 0.02659 4.10029 R13 4.23098 0.00022 0.00413 0.00275 0.00687 4.23785 R14 2.81152 0.00125 -0.00003 0.00344 0.00340 2.81493 R15 2.60685 0.00074 -0.00004 0.00136 0.00132 2.60817 R16 2.08401 -0.00005 0.00035 0.00016 0.00051 2.08451 R17 2.87769 -0.00013 -0.00152 0.00048 -0.00106 2.87663 R18 2.12748 0.00029 -0.00022 0.00087 0.00065 2.12813 R19 2.12180 0.00030 -0.00044 0.00148 0.00103 2.12283 R20 2.81435 0.00027 0.00004 0.00088 0.00093 2.81528 R21 2.12804 0.00030 -0.00003 0.00080 0.00076 2.12880 R22 2.11954 0.00051 -0.00028 0.00053 0.00025 2.11979 R23 2.60808 0.00041 -0.00002 0.00038 0.00037 2.60844 R24 2.08359 -0.00010 0.00042 0.00001 0.00043 2.08401 R25 2.66493 0.00012 -0.00059 0.00132 0.00073 2.66566 R26 2.07940 0.00024 -0.00023 0.00055 0.00033 2.07973 R27 2.07986 0.00016 -0.00018 0.00040 0.00022 2.08009 A1 2.35200 0.00014 -0.00020 0.00045 0.00025 2.35225 A2 1.90066 -0.00041 0.00013 -0.00177 -0.00165 1.89901 A3 2.03044 0.00026 0.00011 0.00125 0.00137 2.03181 A4 1.87203 0.00015 -0.00012 0.00070 0.00056 1.87259 A5 2.10239 0.00077 -0.00008 0.00658 0.00649 2.10888 A6 2.23067 -0.00084 -0.00022 -0.00454 -0.00475 2.22592 A7 1.87021 0.00022 0.00026 0.00068 0.00092 1.87113 A8 2.23363 -0.00079 -0.00035 -0.00431 -0.00465 2.22899 A9 2.09690 0.00064 0.00026 0.00479 0.00505 2.10195 A10 2.35158 0.00011 0.00011 0.00034 0.00046 2.35204 A11 1.90092 -0.00032 -0.00030 -0.00126 -0.00158 1.89934 A12 2.03060 0.00021 0.00022 0.00088 0.00111 2.03171 A13 1.86721 0.00086 -0.00017 0.00099 0.00082 1.86803 A14 1.84122 0.00130 0.00211 0.00811 0.01023 1.85146 A15 1.88094 0.00036 0.00007 0.00169 0.00174 1.88269 A16 2.11040 -0.00023 -0.00019 0.00032 0.00013 2.11053 A17 2.02636 0.00010 -0.00027 -0.00058 -0.00086 2.02550 A18 2.09846 0.00014 -0.00006 0.00022 0.00016 2.09861 A19 1.98487 0.00013 0.00026 0.00124 0.00150 1.98637 A20 1.87400 -0.00030 0.00027 -0.00023 0.00003 1.87403 A21 1.91770 0.00064 0.00197 0.00338 0.00538 1.92308 A22 1.90295 0.00017 0.00040 0.00006 0.00047 1.90342 A23 1.92144 -0.00061 -0.00170 -0.00229 -0.00403 1.91741 A24 1.85794 -0.00003 -0.00126 -0.00239 -0.00365 1.85429 A25 1.98720 -0.00001 -0.00068 -0.00006 -0.00075 1.98645 A26 1.90141 0.00025 0.00013 0.00049 0.00063 1.90203 A27 1.92021 -0.00053 -0.00075 -0.00117 -0.00193 1.91828 A28 1.86875 -0.00030 0.00022 -0.00039 -0.00017 1.86858 A29 1.92248 0.00069 0.00136 0.00364 0.00501 1.92749 A30 1.85857 -0.00011 -0.00025 -0.00272 -0.00297 1.85560 A31 2.10488 0.00008 0.00020 0.00088 0.00108 2.10596 A32 2.02808 -0.00018 -0.00039 -0.00156 -0.00195 2.02613 A33 2.09949 0.00011 0.00035 0.00046 0.00080 2.10029 A34 2.06588 0.00022 -0.00039 0.00124 0.00085 2.06673 A35 2.11342 0.00005 0.00045 0.00038 0.00082 2.11424 A36 2.09057 -0.00029 -0.00045 -0.00189 -0.00234 2.08823 A37 2.06803 -0.00017 -0.00047 0.00013 -0.00034 2.06768 A38 2.11198 0.00025 0.00037 0.00110 0.00147 2.11344 A39 2.08962 -0.00010 -0.00027 -0.00132 -0.00160 2.08802 A40 1.73452 0.00161 -0.00242 -0.00610 -0.00852 1.72600 A41 1.76629 0.00178 -0.00209 -0.00633 -0.00843 1.75786 D1 3.12351 -0.00007 0.00021 -0.00352 -0.00330 3.12021 D2 0.36533 -0.00003 0.00123 -0.00857 -0.00736 0.35797 D3 -0.00327 0.00003 -0.00233 0.00189 -0.00043 -0.00370 D4 -2.76145 0.00008 -0.00130 -0.00315 -0.00449 -2.76594 D5 -0.00039 0.00004 0.00354 0.00226 0.00580 0.00541 D6 -3.13025 0.00012 0.00154 0.00655 0.00808 -3.12217 D7 0.00535 -0.00008 0.00022 -0.00501 -0.00480 0.00055 D8 -2.70326 -0.00048 -0.00031 -0.00939 -0.00968 -2.71294 D9 2.72653 0.00036 -0.00086 0.00389 0.00300 2.72952 D10 0.01791 -0.00004 -0.00139 -0.00049 -0.00188 0.01603 D11 -2.40619 -0.00037 -0.00293 0.00116 -0.00179 -2.40798 D12 1.20459 -0.00066 -0.00171 -0.00708 -0.00880 1.19579 D13 -3.13239 0.00012 -0.00033 0.01003 0.00970 -3.12269 D14 -0.00579 0.00011 0.00197 0.00659 0.00855 0.00276 D15 -0.38325 0.00007 -0.00004 0.01141 0.01138 -0.37187 D16 2.74335 0.00006 0.00226 0.00797 0.01023 2.75359 D17 -1.20136 0.00052 0.00124 -0.00646 -0.00525 -1.20661 D18 2.42229 0.00022 0.00068 -0.01008 -0.00939 2.41289 D19 0.00370 -0.00009 -0.00341 -0.00536 -0.00877 -0.00507 D20 3.13341 -0.00010 -0.00160 -0.00809 -0.00968 3.12373 D21 0.39768 0.00022 0.00216 0.00503 0.00718 0.40486 D22 -0.40065 -0.00020 -0.00102 0.00913 0.00810 -0.39255 D23 -0.50430 0.00002 -0.00106 0.00550 0.00444 -0.49986 D24 1.60249 0.00011 -0.00021 0.00619 0.00599 1.60848 D25 -2.66690 0.00023 -0.00054 0.00499 0.00447 -2.66243 D26 2.96439 -0.00004 0.00069 0.00563 0.00632 2.97070 D27 -1.21200 0.00005 0.00154 0.00633 0.00786 -1.20414 D28 0.80179 0.00017 0.00121 0.00512 0.00635 0.80813 D29 0.54233 -0.00012 0.00146 -0.00587 -0.00440 0.53793 D30 -2.77600 -0.00022 -0.00109 -0.00654 -0.00763 -2.78362 D31 -2.93975 -0.00007 -0.00040 -0.00616 -0.00655 -2.94630 D32 0.02511 -0.00017 -0.00295 -0.00682 -0.00977 0.01534 D33 -0.02137 0.00005 -0.00043 -0.00143 -0.00187 -0.02324 D34 2.06285 -0.00015 -0.00050 -0.00162 -0.00212 2.06073 D35 -2.18901 -0.00043 -0.00114 -0.00528 -0.00642 -2.19543 D36 -2.11184 0.00023 -0.00122 -0.00198 -0.00321 -2.11504 D37 -0.02761 0.00003 -0.00129 -0.00218 -0.00346 -0.03108 D38 2.00371 -0.00025 -0.00193 -0.00583 -0.00776 1.99595 D39 2.13920 0.00052 0.00104 0.00216 0.00319 2.14240 D40 -2.05976 0.00032 0.00098 0.00197 0.00294 -2.05682 D41 -0.02844 0.00004 0.00033 -0.00169 -0.00136 -0.02980 D42 0.58515 0.00062 -0.00213 -0.00379 -0.00587 0.57928 D43 -1.61395 0.00043 -0.00267 -0.00616 -0.00877 -1.62271 D44 2.60911 0.00057 -0.00149 -0.00366 -0.00513 2.60397 D45 0.53532 -0.00004 0.00164 -0.00226 -0.00061 0.53471 D46 -2.94210 0.00003 0.00221 -0.00292 -0.00070 -2.94281 D47 -1.56733 -0.00015 0.00174 -0.00257 -0.00082 -1.56815 D48 1.23843 -0.00008 0.00231 -0.00322 -0.00091 1.23752 D49 2.70174 -0.00021 0.00122 -0.00101 0.00021 2.70195 D50 -0.77569 -0.00015 0.00179 -0.00166 0.00012 -0.77557 D51 1.61303 -0.00049 0.00053 -0.00310 -0.00260 1.61043 D52 -0.59162 -0.00059 0.00095 -0.00481 -0.00386 -0.59548 D53 -2.61215 -0.00053 0.00015 -0.00469 -0.00455 -2.61670 D54 -0.54389 -0.00004 -0.00123 0.00219 0.00095 -0.54294 D55 2.77269 0.00008 0.00143 0.00414 0.00557 2.77826 D56 2.94723 -0.00005 -0.00168 0.00325 0.00157 2.94879 D57 -0.01938 0.00007 0.00098 0.00520 0.00619 -0.01319 D58 -0.00560 -0.00002 -0.00048 0.00137 0.00089 -0.00471 D59 -2.97279 0.00004 0.00198 0.00178 0.00375 -2.96903 D60 2.96336 -0.00011 -0.00301 -0.00032 -0.00333 2.96002 D61 -0.00383 -0.00005 -0.00056 0.00008 -0.00047 -0.00430 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.027571 0.001800 NO RMS Displacement 0.007272 0.001200 NO Predicted change in Energy=-4.365819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124833 4.909056 -0.859373 2 6 0 -1.599188 3.583213 -0.423307 3 6 0 -0.212564 3.695998 -0.334698 4 6 0 0.141695 5.094943 -0.714158 5 1 0 -2.184888 2.672825 -0.570410 6 1 0 0.529139 2.897307 -0.410487 7 8 0 -3.233432 5.354829 -1.107201 8 8 0 1.185394 5.717753 -0.822452 9 8 0 -1.041732 5.796715 -1.020132 10 6 0 -2.397097 3.568997 1.626849 11 6 0 -1.721040 2.290048 1.981999 12 6 0 -0.207476 2.405929 2.095727 13 6 0 0.315401 3.769179 1.799757 14 6 0 -0.444814 4.888920 2.070978 15 6 0 -1.848848 4.784153 1.984233 16 1 0 -3.467557 3.496279 1.370719 17 1 0 -2.139334 1.952032 2.971448 18 1 0 0.100973 2.155264 3.149793 19 1 0 1.408317 3.853765 1.679026 20 1 0 0.021232 5.879512 2.183815 21 1 0 -2.466638 5.693796 2.034238 22 1 0 0.284651 1.645475 1.434041 23 1 0 -1.987829 1.491163 1.238675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491415 0.000000 3 C 2.324557 1.394022 0.000000 4 C 2.278769 2.323918 1.492158 0.000000 5 H 2.255624 1.092470 2.234392 3.361593 0.000000 6 H 3.360387 2.236159 1.092601 2.252096 2.727987 7 O 1.220297 2.505413 3.531872 3.407859 2.929290 8 O 3.407780 3.531215 2.505930 1.220217 4.549057 9 O 1.409571 2.359353 2.360158 1.409469 3.356746 10 C 2.837461 2.200000 2.938703 3.775485 2.382458 11 C 3.885312 2.733610 3.101497 4.313523 2.622302 12 C 4.321403 3.109404 2.751594 3.904890 3.330117 13 C 3.784843 2.939770 2.200000 2.847383 3.615402 14 C 3.377843 3.042845 2.695232 2.853667 3.862107 15 C 2.859697 2.702007 3.039563 3.367516 3.331191 16 H 2.961783 2.591697 3.680124 4.464206 2.468056 17 H 4.839359 3.804849 4.205289 5.353940 3.614745 18 H 5.348925 4.206736 3.822806 4.855253 4.396924 19 H 4.476635 3.679414 2.589833 2.978621 4.400649 20 H 3.848166 3.833515 3.341452 3.004714 4.768183 21 H 3.017554 3.353590 3.831958 3.836105 3.998730 22 H 4.660078 3.279240 2.753236 4.066205 3.342439 23 H 4.012800 2.699981 3.238574 4.619053 2.169780 6 7 8 9 10 6 H 0.000000 7 O 4.547721 0.000000 8 O 2.924945 4.442840 0.000000 9 O 3.353486 2.237497 2.237276 0.000000 10 C 3.628328 3.371006 4.842568 3.715676 0.000000 11 C 3.340069 4.606883 5.297308 4.665936 1.489595 12 C 2.658038 5.301997 4.628610 4.679956 2.523294 13 C 2.385587 4.853752 3.380800 3.728871 2.725365 14 C 3.327578 4.253738 3.422934 3.276486 2.398094 15 C 3.866484 3.435071 4.237418 3.271533 1.380183 16 H 4.416452 3.106303 5.603116 4.110086 1.103076 17 H 4.410417 5.423234 6.295089 5.649692 2.118718 18 H 3.661905 6.283110 5.444816 5.652805 3.249362 19 H 2.460454 5.618015 3.127545 4.130768 3.816411 20 H 3.985213 4.658210 3.227860 3.376689 3.390723 21 H 4.771972 3.251386 4.636658 3.371962 2.164618 22 H 2.242575 5.709127 4.741998 5.001504 3.305886 23 H 3.321461 4.688558 5.672887 4.953290 2.153038 11 12 13 14 15 11 C 0.000000 12 C 1.522248 0.000000 13 C 2.523516 1.489782 0.000000 14 C 2.896689 2.494431 1.380329 0.000000 15 C 2.497378 2.891795 2.397535 1.410607 0.000000 16 H 2.208841 3.513207 3.816978 3.400998 2.157600 17 H 1.126159 2.169097 3.271178 3.508212 3.013285 18 H 2.168327 1.126512 2.115017 2.989080 3.474390 19 H 3.511393 2.209221 1.102813 2.158534 3.401161 20 H 3.995059 3.482218 2.165073 1.100547 2.176429 21 H 3.484845 3.989694 3.390999 2.176453 1.100734 22 H 2.176816 1.121743 2.155182 3.384928 3.834817 23 H 1.123354 2.177382 3.287710 3.823398 3.379194 16 17 18 19 20 16 H 0.000000 17 H 2.590600 0.000000 18 H 4.206879 2.256565 0.000000 19 H 4.898674 4.227620 2.599463 0.000000 20 H 4.302625 4.551210 3.848310 2.506485 0.000000 21 H 2.504232 3.871213 4.512017 4.304320 2.499273 22 H 4.184322 2.886745 1.799285 2.489817 4.307971 23 H 2.495500 1.799405 2.908006 4.160482 4.918051 21 22 23 21 H 0.000000 22 H 4.931402 0.000000 23 H 4.303986 2.286077 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 -1.463183 -1.139160 -0.244898 2 6 0 -0.282352 -0.698587 -1.042303 3 6 0 -0.281075 0.695431 -1.045187 4 6 0 -1.461776 1.139606 -0.248200 5 1 0 0.180569 -1.366124 -1.772774 6 1 0 0.170268 1.361820 -1.784100 7 8 0 -1.941391 -2.220502 0.056997 8 8 0 -1.937713 2.222333 0.051993 9 8 0 -2.147779 0.001387 0.221330 10 6 0 1.307237 -1.361722 0.326441 11 6 0 2.396278 -0.772865 -0.501889 12 6 0 2.415398 0.749261 -0.499839 13 6 0 1.322397 1.363515 0.304828 14 6 0 0.817927 0.717929 1.415700 15 6 0 0.812938 -0.692618 1.427746 16 1 0 1.152170 -2.448744 0.221023 17 1 0 3.373741 -1.153442 -0.092060 18 1 0 3.389625 1.102815 -0.058352 19 1 0 1.178981 2.449674 0.178782 20 1 0 0.277198 1.270937 2.198642 21 1 0 0.271593 -1.228215 2.222540 22 1 0 2.389199 1.133036 -1.553564 23 1 0 2.328984 -1.152245 -1.557099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580153 0.8619193 0.6519687 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9164054208 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523450223343E-01 A.U. after 18 cycles Convg = 0.5440D-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 0.000418688 -0.000423021 0.000021308 2 6 0.003550201 0.000504069 -0.010567586 3 6 -0.001778634 0.000231201 -0.011505801 4 6 -0.000526096 -0.000449512 0.000296113 5 1 0.000268293 0.000203185 -0.000282626 6 1 -0.000654477 -0.000277630 0.000640714 7 8 0.000543909 -0.000011962 0.000103356 8 8 -0.000405366 -0.000072187 -0.000055625 9 8 0.000005603 -0.000063364 -0.000063420 10 6 -0.004307749 -0.000003601 0.010609017 11 6 -0.000166851 -0.000210615 -0.000353640 12 6 -0.000075764 0.000594260 0.000082841 13 6 0.002784268 0.000422759 0.010801781 14 6 -0.000210631 -0.000549806 -0.000026016 15 6 0.000139033 -0.000499762 0.000097539 16 1 0.000329645 -0.000021546 0.000095831 17 1 -0.000037428 0.000170049 0.000151174 18 1 0.000087128 -0.000073717 0.000093832 19 1 -0.000249977 0.000004163 0.000040364 20 1 0.000082846 0.000121018 0.000006777 21 1 -0.000026559 0.000028612 -0.000027399 22 1 0.000267287 0.000147989 -0.000525762 23 1 -0.000037369 0.000229418 0.000367228 ------------------------------------------------------------------- Cartesian Forces: Max 0.011505801 RMS 0.002746265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010904366 RMS 0.001386962 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 7 8 9 10 11 DE= -4.16D-05 DEPred=-4.37D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 5.78D-02 DXNew= 3.8044D+00 1.7349D-01 Trust test= 9.54D-01 RLast= 5.78D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00440 0.00908 0.01017 0.01142 0.01619 Eigenvalues --- 0.01670 0.01700 0.01842 0.02014 0.02153 Eigenvalues --- 0.02322 0.02382 0.02627 0.03153 0.03886 Eigenvalues --- 0.04507 0.04833 0.05006 0.05529 0.07053 Eigenvalues --- 0.07195 0.07829 0.08184 0.10857 0.12694 Eigenvalues --- 0.13497 0.14710 0.15094 0.15673 0.15763 Eigenvalues --- 0.16016 0.19814 0.20341 0.21213 0.22322 Eigenvalues --- 0.24813 0.25001 0.25369 0.28324 0.30258 Eigenvalues --- 0.30642 0.30855 0.31014 0.31056 0.31653 Eigenvalues --- 0.33549 0.33672 0.33679 0.34062 0.34643 Eigenvalues --- 0.35528 0.38451 0.41252 0.42718 0.43552 Eigenvalues --- 0.45738 0.52572 0.56689 0.60907 0.97070 Eigenvalues --- 1.041141000.000001000.000001000.000001000.00000 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=-1.56763084D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91091 0.16749 -0.07841 Iteration 1 RMS(Cart)= 0.00237132 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81837 -0.00063 -0.00035 -0.00122 -0.00157 2.81679 R2 2.30603 -0.00052 -0.00018 -0.00018 -0.00036 2.30567 R3 2.66370 -0.00043 -0.00032 -0.00041 -0.00073 2.66297 R4 2.63432 -0.00013 -0.00036 0.00039 0.00005 2.63436 R5 2.06447 -0.00015 -0.00027 -0.00011 -0.00038 2.06409 R6 4.15740 0.01090 0.00000 0.00000 0.00000 4.15740 R7 2.81977 -0.00064 -0.00011 -0.00166 -0.00177 2.81800 R8 2.06472 -0.00033 0.00022 -0.00117 -0.00095 2.06376 R9 4.15740 0.01052 0.00000 0.00000 0.00000 4.15740 R10 2.30588 -0.00038 -0.00009 -0.00019 -0.00028 2.30560 R11 2.66351 -0.00043 -0.00028 -0.00048 -0.00075 2.66276 R12 4.10029 0.00072 0.00112 0.00375 0.00486 4.10515 R13 4.23785 0.00006 0.00126 -0.00630 -0.00504 4.23281 R14 2.81493 -0.00047 -0.00032 0.00003 -0.00029 2.81464 R15 2.60817 -0.00044 -0.00013 -0.00038 -0.00051 2.60766 R16 2.08451 -0.00034 0.00011 -0.00084 -0.00073 2.08379 R17 2.87663 0.00015 -0.00059 0.00076 0.00016 2.87679 R18 2.12813 0.00010 -0.00016 0.00049 0.00033 2.12847 R19 2.12283 -0.00003 -0.00029 -0.00044 -0.00074 2.12209 R20 2.81528 -0.00041 -0.00006 -0.00052 -0.00058 2.81470 R21 2.12880 0.00013 -0.00008 0.00058 0.00050 2.12930 R22 2.11979 0.00054 -0.00015 0.00082 0.00067 2.12046 R23 2.60844 -0.00038 -0.00004 -0.00051 -0.00055 2.60790 R24 2.08401 -0.00025 0.00015 -0.00064 -0.00049 2.08352 R25 2.66566 -0.00019 -0.00033 0.00000 -0.00034 2.66532 R26 2.07973 0.00014 -0.00013 0.00053 0.00040 2.08013 R27 2.08009 0.00004 -0.00010 0.00022 0.00012 2.08020 A1 2.35225 0.00011 -0.00011 0.00040 0.00028 2.35253 A2 1.89901 0.00021 0.00021 0.00056 0.00076 1.89977 A3 2.03181 -0.00032 -0.00007 -0.00093 -0.00100 2.03081 A4 1.87259 -0.00010 -0.00010 -0.00045 -0.00056 1.87204 A5 2.10888 0.00029 -0.00061 0.00219 0.00157 2.11044 A6 2.22592 -0.00019 0.00032 -0.00288 -0.00255 2.22338 A7 1.87113 -0.00011 0.00004 0.00000 0.00003 1.87116 A8 2.22899 -0.00025 0.00026 -0.00261 -0.00235 2.22663 A9 2.10195 0.00042 -0.00033 0.00312 0.00279 2.10474 A10 2.35204 0.00008 0.00001 0.00031 0.00032 2.35236 A11 1.89934 0.00022 0.00001 0.00050 0.00050 1.89983 A12 2.03171 -0.00030 0.00000 -0.00088 -0.00088 2.03083 A13 1.86803 0.00059 -0.00015 0.00145 0.00129 1.86932 A14 1.85146 0.00080 0.00005 0.00441 0.00446 1.85592 A15 1.88269 -0.00023 -0.00012 -0.00061 -0.00074 1.88195 A16 2.11053 -0.00017 -0.00010 -0.00068 -0.00078 2.10975 A17 2.02550 0.00002 -0.00005 -0.00026 -0.00031 2.02519 A18 2.09861 0.00012 -0.00004 0.00037 0.00032 2.09894 A19 1.98637 0.00003 -0.00002 0.00014 0.00013 1.98650 A20 1.87403 -0.00041 0.00012 -0.00120 -0.00108 1.87295 A21 1.92308 0.00037 0.00041 -0.00028 0.00014 1.92322 A22 1.90342 0.00025 0.00014 0.00001 0.00015 1.90357 A23 1.91741 -0.00025 -0.00041 0.00072 0.00030 1.91770 A24 1.85429 0.00000 -0.00025 0.00060 0.00036 1.85464 A25 1.98645 0.00002 -0.00024 0.00015 -0.00010 1.98636 A26 1.90203 0.00027 0.00000 0.00058 0.00059 1.90263 A27 1.91828 -0.00034 -0.00017 -0.00024 -0.00041 1.91788 A28 1.86858 -0.00033 0.00011 0.00000 0.00011 1.86870 A29 1.92749 0.00046 0.00017 0.00058 0.00075 1.92824 A30 1.85560 -0.00007 0.00015 -0.00115 -0.00100 1.85460 A31 2.10596 -0.00020 0.00000 -0.00067 -0.00067 2.10528 A32 2.02613 0.00010 0.00000 -0.00006 -0.00006 2.02607 A33 2.10029 0.00009 0.00009 0.00019 0.00027 2.10056 A34 2.06673 0.00011 -0.00025 0.00056 0.00031 2.06704 A35 2.11424 -0.00008 0.00013 -0.00017 -0.00005 2.11419 A36 2.08823 -0.00004 0.00001 -0.00051 -0.00051 2.08772 A37 2.06768 0.00011 -0.00018 0.00019 0.00000 2.06769 A38 2.11344 -0.00007 0.00004 0.00009 0.00012 2.11356 A39 2.08802 -0.00005 0.00002 -0.00044 -0.00043 2.08759 A40 1.72600 0.00196 -0.00034 -0.00053 -0.00087 1.72513 A41 1.75786 0.00195 -0.00019 -0.00161 -0.00181 1.75605 D1 3.12021 -0.00001 0.00039 -0.00003 0.00036 3.12057 D2 0.35797 0.00005 0.00121 0.00346 0.00468 0.36265 D3 -0.00370 -0.00003 -0.00102 -0.00187 -0.00289 -0.00658 D4 -2.76594 0.00002 -0.00019 0.00162 0.00143 -2.76450 D5 0.00541 -0.00001 0.00109 0.00073 0.00183 0.00723 D6 -3.12217 -0.00004 -0.00002 -0.00074 -0.00075 -3.12292 D7 0.00055 0.00006 0.00053 0.00216 0.00269 0.00324 D8 -2.71294 -0.00023 0.00072 -0.00004 0.00068 -2.71226 D9 2.72952 0.00014 -0.00066 -0.00012 -0.00078 2.72875 D10 0.01603 -0.00015 -0.00046 -0.00233 -0.00278 0.01325 D11 -2.40798 -0.00045 -0.00117 -0.00337 -0.00454 -2.41251 D12 1.19579 -0.00044 0.00001 -0.00004 -0.00004 1.19576 D13 -3.12269 0.00000 -0.00101 0.00391 0.00289 -3.11980 D14 0.00276 -0.00007 0.00013 -0.00178 -0.00165 0.00111 D15 -0.37187 0.00008 -0.00103 0.00431 0.00328 -0.36858 D16 2.75359 0.00001 0.00011 -0.00138 -0.00126 2.75232 D17 -1.20661 0.00048 0.00103 -0.00160 -0.00058 -1.20719 D18 2.41289 0.00029 0.00115 -0.00316 -0.00201 2.41088 D19 -0.00507 0.00005 -0.00077 0.00060 -0.00017 -0.00523 D20 3.12373 0.00000 0.00014 -0.00390 -0.00376 3.11997 D21 0.40486 0.00055 0.00034 -0.00126 -0.00092 0.40393 D22 -0.39255 -0.00025 -0.00119 0.00475 0.00356 -0.38899 D23 -0.49986 -0.00008 -0.00088 -0.00031 -0.00119 -0.50106 D24 1.60848 -0.00003 -0.00063 -0.00106 -0.00168 1.60679 D25 -2.66243 -0.00006 -0.00064 -0.00115 -0.00179 -2.66422 D26 2.97070 -0.00001 -0.00025 0.00148 0.00123 2.97193 D27 -1.20414 0.00004 0.00000 0.00074 0.00074 -1.20340 D28 0.80813 0.00000 -0.00002 0.00065 0.00063 0.80877 D29 0.53793 0.00011 0.00105 0.00007 0.00113 0.53906 D30 -2.78362 0.00005 0.00019 -0.00101 -0.00083 -2.78445 D31 -2.94630 0.00002 0.00040 -0.00193 -0.00152 -2.94782 D32 0.01534 -0.00004 -0.00047 -0.00302 -0.00348 0.01185 D33 -0.02324 0.00000 -0.00003 0.00022 0.00019 -0.02305 D34 2.06073 -0.00022 -0.00004 0.00072 0.00069 2.06141 D35 -2.19543 -0.00035 0.00005 -0.00046 -0.00041 -2.19584 D36 -2.11504 0.00032 -0.00027 0.00165 0.00138 -2.11366 D37 -0.03108 0.00010 -0.00028 0.00215 0.00188 -0.02920 D38 1.99595 -0.00003 -0.00018 0.00097 0.00078 1.99673 D39 2.14240 0.00032 0.00019 0.00051 0.00070 2.14310 D40 -2.05682 0.00010 0.00018 0.00102 0.00120 -2.05562 D41 -0.02980 -0.00003 0.00027 -0.00017 0.00010 -0.02970 D42 0.57928 0.00087 -0.00044 0.00112 0.00069 0.57997 D43 -1.62271 0.00074 -0.00043 0.00063 0.00022 -1.62250 D44 2.60397 0.00058 -0.00022 -0.00010 -0.00031 2.60366 D45 0.53471 0.00005 0.00080 0.00006 0.00086 0.53558 D46 -2.94281 0.00002 0.00106 -0.00161 -0.00054 -2.94335 D47 -1.56815 -0.00006 0.00086 -0.00076 0.00010 -1.56804 D48 1.23752 -0.00009 0.00113 -0.00243 -0.00130 1.23622 D49 2.70195 -0.00003 0.00054 0.00031 0.00084 2.70279 D50 -0.77557 -0.00006 0.00080 -0.00136 -0.00057 -0.77613 D51 1.61043 -0.00065 0.00047 -0.00153 -0.00107 1.60935 D52 -0.59548 -0.00075 0.00078 -0.00197 -0.00119 -0.59667 D53 -2.61670 -0.00055 0.00047 -0.00162 -0.00115 -2.61785 D54 -0.54294 -0.00009 -0.00064 -0.00049 -0.00113 -0.54407 D55 2.77826 -0.00004 0.00015 0.00035 0.00050 2.77876 D56 2.94879 -0.00006 -0.00090 0.00131 0.00041 2.94920 D57 -0.01319 -0.00001 -0.00011 0.00214 0.00204 -0.01115 D58 -0.00471 0.00000 -0.00030 0.00031 0.00002 -0.00469 D59 -2.96903 0.00005 0.00056 0.00133 0.00189 -2.96714 D60 2.96002 -0.00005 -0.00107 -0.00047 -0.00154 2.95848 D61 -0.00430 0.00000 -0.00021 0.00054 0.00033 -0.00397 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.007989 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-9.886758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122938 4.910957 -0.862525 2 6 0 -1.600216 3.586143 -0.422677 3 6 0 -0.213375 3.697132 -0.334824 4 6 0 0.142366 5.094540 -0.714873 5 1 0 -2.184711 2.675217 -0.569763 6 1 0 0.524911 2.895836 -0.409209 7 8 0 -3.230385 5.358533 -1.111322 8 8 0 1.186687 5.715434 -0.826474 9 8 0 -1.039371 5.797531 -1.022741 10 6 0 -2.397577 3.567434 1.627656 11 6 0 -1.720321 2.289222 1.982531 12 6 0 -0.206709 2.406236 2.095592 13 6 0 0.314763 3.769686 1.799609 14 6 0 -0.446385 4.888019 2.072547 15 6 0 -1.850201 4.782299 1.986323 16 1 0 -3.468002 3.493640 1.373345 17 1 0 -2.138267 1.952107 2.972635 18 1 0 0.103169 2.155196 3.149431 19 1 0 1.407349 3.855222 1.678933 20 1 0 0.018611 5.879381 2.185027 21 1 0 -2.468217 5.691876 2.036081 22 1 0 0.285430 1.645439 1.433707 23 1 0 -1.987080 1.490073 1.240071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490583 0.000000 3 C 2.323417 1.394046 0.000000 4 C 2.277521 2.323194 1.491220 0.000000 5 H 2.255673 1.092271 2.232862 3.359981 0.000000 6 H 3.358171 2.234473 1.092097 2.252570 2.723326 7 O 1.220107 2.504605 3.530658 3.406216 2.930342 8 O 3.406185 3.530405 2.505082 1.220070 4.546993 9 O 1.409184 2.358996 2.359486 1.409070 3.356463 10 C 2.842795 2.200000 2.939199 3.777671 2.381179 11 C 3.889722 2.735225 3.102134 4.314557 2.622757 12 C 4.323889 3.110581 2.751977 3.904810 3.330008 13 C 3.785742 2.939283 2.200000 2.847381 3.613745 14 C 3.380237 3.041767 2.695912 2.856394 3.860061 15 C 2.864765 2.701215 3.040479 3.371094 3.329454 16 H 2.969360 2.592851 3.681283 4.467470 2.468262 17 H 4.843912 3.806273 4.205902 5.354800 3.615747 18 H 5.352155 4.208216 3.823323 4.855319 4.397410 19 H 4.476216 3.678941 2.589779 2.977649 4.399084 20 H 3.848591 3.831404 3.341508 3.006777 4.765518 21 H 3.021749 3.351571 3.832037 3.839231 3.996377 22 H 4.662245 3.281486 2.754261 4.066099 3.343042 23 H 4.017687 2.703313 3.239974 4.620446 2.172353 6 7 8 9 10 6 H 0.000000 7 O 4.545337 0.000000 8 O 2.926122 4.440612 0.000000 9 O 3.353093 2.236316 2.236201 0.000000 10 C 3.625024 3.376922 4.845988 3.720573 0.000000 11 C 3.336086 4.612254 5.299069 4.669431 1.489442 12 C 2.654996 5.304994 4.629342 4.681688 2.523340 13 C 2.384671 4.854485 3.382676 3.729811 2.725300 14 C 3.327360 4.255474 3.428682 3.280191 2.397711 15 C 3.865032 3.439819 4.243260 3.277592 1.379912 16 H 4.413414 3.115743 5.607289 4.116721 1.102692 17 H 4.406814 5.429103 6.296918 5.653131 2.117898 18 H 3.659280 6.287126 5.445836 5.655000 3.250222 19 H 2.461596 5.617298 3.128281 4.130138 3.816138 20 H 3.985968 4.657593 3.234257 3.378728 3.390239 21 H 4.770335 3.255481 4.642532 3.377744 2.164498 22 H 2.239907 5.711846 4.741892 5.002910 3.306086 23 H 3.317588 4.694660 5.674246 4.957082 2.152710 11 12 13 14 15 11 C 0.000000 12 C 1.522332 0.000000 13 C 2.523252 1.489475 0.000000 14 C 2.895645 2.493435 1.380040 0.000000 15 C 2.496460 2.891138 2.397356 1.410429 0.000000 16 H 2.208193 3.512850 3.816701 3.400491 2.157235 17 H 1.126335 2.169413 3.270618 3.506023 3.010943 18 H 2.169039 1.126775 2.115034 2.988312 3.474211 19 H 3.510961 2.208699 1.102553 2.158224 3.400822 20 H 3.994261 3.481595 2.164963 1.100759 2.176127 21 H 3.484289 3.989159 3.390533 2.176079 1.100796 22 H 2.176856 1.122099 2.155730 3.384966 3.834865 23 H 1.122964 2.177381 3.287582 3.822668 3.378517 16 17 18 19 20 16 H 0.000000 17 H 2.588870 0.000000 18 H 4.207038 2.257551 0.000000 19 H 4.898282 4.226926 2.598719 0.000000 20 H 4.301982 4.549277 3.847958 2.506380 0.000000 21 H 2.504202 3.869350 4.512170 4.303587 2.498331 22 H 4.184225 2.887326 1.799105 2.490378 4.308357 23 H 2.495029 1.799476 2.908124 4.160370 4.917495 21 22 23 21 H 0.000000 22 H 4.931438 0.000000 23 H 4.303518 2.286030 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 -1.465682 -1.138238 -0.245334 2 6 0 -0.283456 -0.698776 -1.039722 3 6 0 -0.282385 0.695265 -1.043045 4 6 0 -1.462179 1.139281 -0.246380 5 1 0 0.179616 -1.364148 -1.771774 6 1 0 0.170745 1.359143 -1.782379 7 8 0 -1.944953 -2.218921 0.056469 8 8 0 -1.939808 2.221686 0.051680 9 8 0 -2.149426 0.001861 0.222073 10 6 0 1.310557 -1.362270 0.323693 11 6 0 2.397950 -0.770726 -0.504612 12 6 0 2.415007 0.751505 -0.500557 13 6 0 1.322161 1.362947 0.305893 14 6 0 0.821132 0.715002 1.416590 15 6 0 0.817930 -0.695387 1.426753 16 1 0 1.158089 -2.449204 0.217588 17 1 0 3.375877 -1.150731 -0.094873 18 1 0 3.389453 1.106510 -0.060047 19 1 0 1.177492 2.448910 0.181882 20 1 0 0.279947 1.265899 2.201001 21 1 0 0.277350 -1.232348 2.221232 22 1 0 2.387837 1.136327 -1.554255 23 1 0 2.330871 -1.148987 -1.559822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589667 0.8606726 0.6513547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8738006248 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523553233266E-01 A.U. after 11 cycles Convg = 0.6605D-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 -0.000176084 -0.000032059 0.000419593 2 6 0.003744562 -0.000144814 -0.010687855 3 6 -0.002036839 -0.000188290 -0.010922042 4 6 0.000014584 -0.000262449 -0.000207831 5 1 0.000011782 0.000125937 -0.000296269 6 1 -0.000237378 -0.000390906 0.000559637 7 8 -0.000066126 0.000075689 -0.000113822 8 8 0.000115950 0.000167715 0.000107500 9 8 -0.000011649 0.000171397 -0.000139640 10 6 -0.004284254 -0.000113341 0.010671315 11 6 -0.000069456 -0.000224319 -0.000097238 12 6 -0.000077445 0.000066080 0.000095800 13 6 0.002914997 0.000279842 0.010879790 14 6 -0.000096109 0.000013438 -0.000072964 15 6 0.000057653 -0.000078631 -0.000023068 16 1 0.000099282 -0.000014584 -0.000066844 17 1 0.000042272 0.000116530 0.000083563 18 1 -0.000026580 -0.000011507 -0.000027903 19 1 -0.000066692 0.000033838 -0.000025038 20 1 0.000055095 0.000010723 0.000051029 21 1 -0.000044255 -0.000003734 0.000042259 22 1 0.000197313 0.000331583 -0.000445390 23 1 -0.000060622 0.000071860 0.000215417 ------------------------------------------------------------------- Cartesian Forces: Max 0.010922042 RMS 0.002725551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010751107 RMS 0.001366456 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 7 8 9 10 11 12 DE= -1.03D-05 DEPred=-9.89D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.74D-02 DXNew= 3.8044D+00 5.2054D-02 Trust test= 1.04D+00 RLast= 1.74D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00452 0.00897 0.01059 0.01153 0.01593 Eigenvalues --- 0.01685 0.01788 0.01868 0.02042 0.02206 Eigenvalues --- 0.02284 0.02341 0.02794 0.03334 0.03418 Eigenvalues --- 0.03989 0.04510 0.04998 0.05554 0.06404 Eigenvalues --- 0.07195 0.07758 0.07983 0.11791 0.12666 Eigenvalues --- 0.13716 0.14738 0.15068 0.15676 0.15802 Eigenvalues --- 0.16036 0.19834 0.20273 0.20997 0.22298 Eigenvalues --- 0.24813 0.24995 0.25139 0.28325 0.30159 Eigenvalues --- 0.30639 0.30928 0.31013 0.31144 0.31680 Eigenvalues --- 0.33546 0.33672 0.33679 0.33947 0.34756 Eigenvalues --- 0.35414 0.38468 0.41018 0.42722 0.43563 Eigenvalues --- 0.45512 0.52593 0.60508 0.62134 0.97142 Eigenvalues --- 1.074101000.000001000.000001000.000001000.00000 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=-1.04805328D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17466 -0.08612 -0.09317 0.00462 Iteration 1 RMS(Cart)= 0.00169091 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81679 0.00006 -0.00016 -0.00084 -0.00101 2.81579 R2 2.30567 0.00011 0.00004 -0.00012 -0.00008 2.30559 R3 2.66297 0.00020 0.00006 -0.00007 -0.00001 2.66296 R4 2.63436 0.00035 0.00016 0.00082 0.00098 2.63534 R5 2.06409 -0.00004 0.00002 -0.00021 -0.00020 2.06390 R6 4.15740 0.01075 0.00000 0.00000 0.00000 4.15740 R7 2.81800 0.00002 -0.00026 -0.00090 -0.00117 2.81683 R8 2.06376 -0.00002 -0.00020 -0.00028 -0.00047 2.06329 R9 4.15740 0.01050 0.00000 0.00000 0.00000 4.15740 R10 2.30560 0.00017 0.00001 0.00003 0.00004 2.30564 R11 2.66276 0.00022 0.00005 0.00000 0.00005 2.66281 R12 4.10515 0.00069 0.00300 0.00242 0.00541 4.11057 R13 4.23281 0.00004 -0.00038 -0.00976 -0.01014 4.22267 R14 2.81464 -0.00012 0.00025 -0.00029 -0.00003 2.81460 R15 2.60766 -0.00001 0.00003 -0.00037 -0.00034 2.60732 R16 2.08379 -0.00008 -0.00009 -0.00052 -0.00061 2.08318 R17 2.87679 0.00015 -0.00003 -0.00012 -0.00015 2.87664 R18 2.12847 0.00002 0.00012 0.00014 0.00027 2.12873 R19 2.12209 0.00027 -0.00003 -0.00057 -0.00060 2.12149 R20 2.81470 -0.00009 -0.00002 -0.00037 -0.00040 2.81430 R21 2.12930 -0.00003 0.00016 0.00012 0.00028 2.12957 R22 2.12046 0.00040 0.00015 0.00037 0.00051 2.12097 R23 2.60790 0.00004 -0.00006 -0.00023 -0.00030 2.60760 R24 2.08352 -0.00006 -0.00006 -0.00032 -0.00038 2.08314 R25 2.66532 0.00006 0.00002 -0.00041 -0.00039 2.66494 R26 2.08013 0.00004 0.00011 0.00027 0.00038 2.08051 R27 2.08020 0.00002 0.00004 0.00009 0.00014 2.08034 A1 2.35253 0.00011 0.00008 0.00053 0.00060 2.35313 A2 1.89977 -0.00007 -0.00002 0.00014 0.00012 1.89989 A3 2.03081 -0.00004 -0.00006 -0.00077 -0.00083 2.02998 A4 1.87204 0.00005 -0.00004 -0.00002 -0.00006 1.87197 A5 2.11044 0.00012 0.00085 0.00205 0.00290 2.11334 A6 2.22338 -0.00010 -0.00086 -0.00162 -0.00248 2.22090 A7 1.87116 -0.00002 0.00008 -0.00020 -0.00012 1.87104 A8 2.22663 -0.00016 -0.00081 -0.00250 -0.00331 2.22333 A9 2.10474 0.00024 0.00093 0.00258 0.00351 2.10825 A10 2.35236 0.00007 0.00009 0.00049 0.00057 2.35293 A11 1.89983 -0.00002 -0.00005 0.00025 0.00020 1.90003 A12 2.03083 -0.00004 -0.00006 -0.00060 -0.00067 2.03016 A13 1.86932 0.00037 0.00030 0.00041 0.00072 1.87004 A14 1.85592 0.00060 0.00163 0.00410 0.00573 1.86165 A15 1.88195 0.00007 0.00002 -0.00015 -0.00013 1.88182 A16 2.10975 -0.00008 -0.00012 -0.00058 -0.00070 2.10905 A17 2.02519 0.00002 -0.00012 -0.00022 -0.00035 2.02484 A18 2.09894 0.00006 0.00007 0.00042 0.00049 2.09942 A19 1.98650 0.00001 0.00015 -0.00018 -0.00004 1.98646 A20 1.87295 -0.00034 -0.00019 -0.00091 -0.00110 1.87185 A21 1.92322 0.00041 0.00045 -0.00036 0.00009 1.92332 A22 1.90357 0.00019 0.00006 -0.00035 -0.00029 1.90327 A23 1.91770 -0.00024 -0.00026 0.00088 0.00062 1.91832 A24 1.85464 -0.00004 -0.00023 0.00095 0.00072 1.85536 A25 1.98636 0.00007 -0.00006 0.00012 0.00006 1.98642 A26 1.90263 0.00019 0.00016 0.00001 0.00017 1.90279 A27 1.91788 -0.00026 -0.00022 0.00043 0.00020 1.91808 A28 1.86870 -0.00033 0.00000 0.00024 0.00024 1.86894 A29 1.92824 0.00038 0.00054 -0.00027 0.00026 1.92850 A30 1.85460 -0.00006 -0.00043 -0.00059 -0.00102 1.85358 A31 2.10528 -0.00012 -0.00003 -0.00047 -0.00050 2.10478 A32 2.02607 0.00009 -0.00017 0.00022 0.00005 2.02612 A33 2.10056 0.00003 0.00011 0.00014 0.00025 2.10081 A34 2.06704 0.00003 0.00014 0.00007 0.00021 2.06725 A35 2.11419 -0.00005 0.00005 -0.00009 -0.00004 2.11415 A36 2.08772 0.00003 -0.00029 -0.00010 -0.00039 2.08733 A37 2.06769 0.00006 -0.00002 -0.00002 -0.00004 2.06765 A38 2.11356 -0.00006 0.00014 -0.00001 0.00013 2.11369 A39 2.08759 0.00000 -0.00021 -0.00015 -0.00036 2.08723 A40 1.72513 0.00203 -0.00084 0.00050 -0.00036 1.72477 A41 1.75605 0.00205 -0.00101 -0.00034 -0.00135 1.75470 D1 3.12057 0.00000 -0.00024 -0.00398 -0.00422 3.11635 D2 0.36265 -0.00013 0.00013 -0.00447 -0.00434 0.35831 D3 -0.00658 0.00011 -0.00048 0.00439 0.00391 -0.00267 D4 -2.76450 -0.00001 -0.00011 0.00390 0.00379 -2.76071 D5 0.00723 -0.00008 0.00074 -0.00239 -0.00165 0.00558 D6 -3.12292 0.00000 0.00054 0.00423 0.00477 -3.11815 D7 0.00324 -0.00009 0.00004 -0.00446 -0.00442 -0.00118 D8 -2.71226 -0.00031 -0.00073 -0.00495 -0.00568 -2.71793 D9 2.72875 0.00011 0.00015 -0.00283 -0.00269 2.72606 D10 0.01325 -0.00011 -0.00062 -0.00332 -0.00394 0.00931 D11 -2.41251 -0.00026 -0.00087 0.00293 0.00205 -2.41046 D12 1.19576 -0.00046 -0.00074 0.00169 0.00096 1.19671 D13 -3.11980 -0.00010 0.00137 -0.00559 -0.00422 -3.12402 D14 0.00111 0.00005 0.00042 0.00315 0.00356 0.00467 D15 -0.36858 -0.00002 0.00158 -0.00657 -0.00499 -0.37357 D16 2.75232 0.00013 0.00062 0.00217 0.00280 2.75512 D17 -1.20719 0.00044 -0.00060 0.00066 0.00004 -1.20715 D18 2.41088 0.00027 -0.00120 0.00092 -0.00029 2.41059 D19 -0.00523 0.00003 -0.00071 -0.00037 -0.00108 -0.00631 D20 3.11997 0.00015 -0.00147 0.00657 0.00509 3.12507 D21 0.40393 0.00048 0.00042 -0.00354 -0.00312 0.40081 D22 -0.38899 -0.00039 0.00137 0.00187 0.00324 -0.38575 D23 -0.50106 -0.00002 0.00021 -0.00219 -0.00198 -0.50303 D24 1.60679 -0.00001 0.00024 -0.00338 -0.00314 1.60366 D25 -2.66422 -0.00003 0.00010 -0.00294 -0.00284 -2.66706 D26 2.97193 -0.00003 0.00076 -0.00101 -0.00026 2.97168 D27 -1.20340 -0.00002 0.00078 -0.00220 -0.00141 -1.20482 D28 0.80877 -0.00004 0.00064 -0.00176 -0.00112 0.80765 D29 0.53906 0.00002 -0.00023 0.00144 0.00121 0.54026 D30 -2.78445 0.00004 -0.00079 0.00027 -0.00052 -2.78497 D31 -2.94782 0.00003 -0.00083 0.00008 -0.00076 -2.94858 D32 0.01185 0.00004 -0.00139 -0.00108 -0.00248 0.00937 D33 -0.02305 0.00000 -0.00012 0.00141 0.00130 -0.02175 D34 2.06141 -0.00024 -0.00005 0.00181 0.00176 2.06318 D35 -2.19584 -0.00035 -0.00061 0.00135 0.00074 -2.19510 D36 -2.11366 0.00029 -0.00001 0.00293 0.00292 -2.11074 D37 -0.02920 0.00005 0.00006 0.00333 0.00339 -0.02581 D38 1.99673 -0.00006 -0.00050 0.00286 0.00237 1.99910 D39 2.14310 0.00036 0.00038 0.00150 0.00188 2.14497 D40 -2.05562 0.00012 0.00044 0.00189 0.00234 -2.05329 D41 -0.02970 0.00001 -0.00011 0.00143 0.00132 -0.02838 D42 0.57997 0.00077 -0.00034 0.00188 0.00154 0.58151 D43 -1.62250 0.00064 -0.00067 0.00174 0.00107 -1.62143 D44 2.60366 0.00056 -0.00047 0.00116 0.00069 2.60435 D45 0.53558 0.00000 0.00005 -0.00009 -0.00003 0.53554 D46 -2.94335 0.00001 -0.00022 -0.00041 -0.00063 -2.94398 D47 -1.56804 -0.00005 -0.00010 -0.00035 -0.00045 -1.56849 D48 1.23622 -0.00004 -0.00037 -0.00067 -0.00104 1.23517 D49 2.70279 0.00001 0.00013 0.00036 0.00049 2.70328 D50 -0.77613 0.00001 -0.00014 0.00003 -0.00011 -0.77624 D51 1.60935 -0.00062 -0.00043 -0.00061 -0.00104 1.60832 D52 -0.59667 -0.00079 -0.00058 -0.00088 -0.00145 -0.59813 D53 -2.61785 -0.00057 -0.00061 -0.00070 -0.00131 -2.61916 D54 -0.54407 0.00000 -0.00008 -0.00082 -0.00090 -0.54497 D55 2.77876 -0.00003 0.00054 -0.00004 0.00050 2.77926 D56 2.94920 -0.00002 0.00025 -0.00049 -0.00023 2.94897 D57 -0.01115 -0.00004 0.00088 0.00029 0.00116 -0.00999 D58 -0.00469 0.00000 0.00009 0.00015 0.00025 -0.00445 D59 -2.96714 -0.00001 0.00061 0.00128 0.00189 -2.96525 D60 2.95848 0.00002 -0.00048 -0.00061 -0.00109 2.95739 D61 -0.00397 0.00001 0.00003 0.00052 0.00055 -0.00341 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.006790 0.001800 NO RMS Displacement 0.001691 0.001200 NO Predicted change in Energy=-7.118894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122634 4.912923 -0.860737 2 6 0 -1.600916 3.587499 -0.423343 3 6 0 -0.213532 3.697725 -0.334889 4 6 0 0.143160 5.093350 -0.718163 5 1 0 -2.183532 2.675557 -0.570816 6 1 0 0.521318 2.893333 -0.406148 7 8 0 -3.229056 5.361169 -1.112652 8 8 0 1.187360 5.714901 -0.827442 9 8 0 -1.038212 5.797875 -1.024046 10 6 0 -2.397617 3.566620 1.627227 11 6 0 -1.719807 2.288893 1.982710 12 6 0 -0.206267 2.406518 2.095012 13 6 0 0.314442 3.770152 1.799589 14 6 0 -0.447436 4.887495 2.073750 15 6 0 -1.850984 4.781234 1.987191 16 1 0 -3.467742 3.491914 1.373320 17 1 0 -2.137109 1.953938 2.973978 18 1 0 0.104561 2.154532 3.148502 19 1 0 1.406783 3.856334 1.679009 20 1 0 0.016841 5.879407 2.186303 21 1 0 -2.469057 5.690899 2.036252 22 1 0 0.286177 1.645830 1.432768 23 1 0 -1.987211 1.489054 1.241707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490051 0.000000 3 C 2.323337 1.394564 0.000000 4 C 2.277434 2.322995 1.490602 0.000000 5 H 2.256894 1.092166 2.231903 3.358709 0.000000 6 H 3.357957 2.232944 1.091846 2.253980 2.718595 7 O 1.220064 2.504375 3.530630 3.405759 2.932443 8 O 3.405927 3.530385 2.504816 1.220091 4.546029 9 O 1.409178 2.358653 2.359166 1.409099 3.356493 10 C 2.842201 2.200001 2.938931 3.779855 2.381431 11 C 3.890115 2.736714 3.102409 4.316288 2.623936 12 C 4.323307 3.111571 2.751670 3.905779 3.329954 13 C 3.784521 2.939963 2.199999 2.849431 3.613423 14 C 3.379076 3.042364 2.696629 2.861111 3.860107 15 C 2.863883 2.701520 3.040937 3.375346 3.329844 16 H 2.969780 2.592716 3.681063 4.469621 2.468865 17 H 4.843639 3.807600 4.205894 5.356065 3.617796 18 H 5.351926 4.209527 3.823171 4.856875 4.397744 19 H 4.474759 3.679457 2.589664 2.978822 4.398443 20 H 3.846544 3.831479 3.342038 3.011605 4.765291 21 H 3.019569 3.350756 3.831768 3.842856 3.996325 22 H 4.662235 3.282735 2.754015 4.065999 3.342776 23 H 4.020136 2.706490 3.241886 4.622826 2.175218 6 7 8 9 10 6 H 0.000000 7 O 4.544741 0.000000 8 O 2.929564 4.439730 0.000000 9 O 3.354146 2.235702 2.235779 0.000000 10 C 3.620513 3.379147 4.846913 3.722328 0.000000 11 C 3.330861 4.614974 5.299633 4.670986 1.489424 12 C 2.649938 5.306254 4.629074 4.682089 2.523227 13 C 2.382621 4.854777 3.383093 3.730180 2.725142 14 C 3.326419 4.256165 3.431337 3.282400 2.397353 15 C 3.862649 3.441575 4.245636 3.280504 1.379735 16 H 4.408788 3.119478 5.608476 4.119155 1.102369 17 H 4.401699 5.431585 6.296644 5.653992 2.117156 18 H 3.654456 6.289114 5.445807 5.655974 3.251025 19 H 2.461564 5.616841 3.128052 4.129659 3.815766 20 H 3.986469 4.656987 3.237257 3.380256 3.389861 21 H 4.768022 3.256059 4.644426 3.379968 2.164478 22 H 2.234541 5.713123 4.741099 5.002942 3.306055 23 H 3.313630 4.698773 5.676007 4.959857 2.152520 11 12 13 14 15 11 C 0.000000 12 C 1.522252 0.000000 13 C 2.523060 1.489265 0.000000 14 C 2.894814 2.492761 1.379882 0.000000 15 C 2.495795 2.890674 2.397196 1.410224 0.000000 16 H 2.207689 3.512285 3.816286 3.400074 2.157102 17 H 1.126476 2.169231 3.269240 3.503022 3.008192 18 H 2.169203 1.126922 2.115147 2.988123 3.474530 19 H 3.510651 2.208383 1.102350 2.158063 3.400508 20 H 3.993644 3.481245 2.164964 1.100959 2.175868 21 H 3.483948 3.988839 3.390154 2.175734 1.100869 22 H 2.177140 1.122370 2.155946 3.384884 3.834788 23 H 1.122644 2.177528 3.288198 3.822643 3.378276 16 17 18 19 20 16 H 0.000000 17 H 2.588061 0.000000 18 H 4.207280 2.257384 0.000000 19 H 4.897677 4.225545 2.598331 0.000000 20 H 4.301556 4.546344 3.848144 2.506413 0.000000 21 H 2.504474 3.867092 4.512926 4.302950 2.497547 22 H 4.183715 2.888351 1.798750 2.490527 4.308542 23 H 2.494141 1.799819 2.907616 4.161062 4.917691 21 22 23 21 H 0.000000 22 H 4.931338 0.000000 23 H 4.303369 2.286782 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 -1.464908 -1.138030 -0.243288 2 6 0 -0.284466 -0.698831 -1.039475 3 6 0 -0.282811 0.695730 -1.041953 4 6 0 -1.463922 1.139398 -0.248208 5 1 0 0.178985 -1.361737 -1.773367 6 1 0 0.174370 1.356843 -1.780900 7 8 0 -1.946669 -2.218204 0.056191 8 8 0 -1.940399 2.221520 0.052793 9 8 0 -2.150217 0.002040 0.221872 10 6 0 1.311552 -1.362495 0.321510 11 6 0 2.398789 -0.769378 -0.505841 12 6 0 2.414474 0.752784 -0.500581 13 6 0 1.321941 1.362589 0.307145 14 6 0 0.822875 0.712901 1.417512 15 6 0 0.820129 -0.697295 1.425900 16 1 0 1.160240 -2.449134 0.214094 17 1 0 3.376427 -1.148563 -0.094269 18 1 0 3.389247 1.108540 -0.061027 19 1 0 1.176626 2.448426 0.184609 20 1 0 0.281406 1.262367 2.203012 21 1 0 0.279253 -1.235123 2.219693 22 1 0 2.386648 1.138725 -1.554141 23 1 0 2.333165 -1.147422 -1.560880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592905 0.8601560 0.6511115 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8538896197 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523599450137E-01 A.U. after 12 cycles Convg = 0.4758D-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 -0.000223338 -0.000106487 -0.000608166 2 6 0.004309037 -0.000253537 -0.010005517 3 6 -0.002713607 -0.000647544 -0.011122051 4 6 0.000196932 0.000293550 0.000558578 5 1 -0.000210928 0.000200193 -0.000297944 6 1 0.000076890 -0.000335180 0.000345001 7 8 -0.000314683 0.000150490 0.000178200 8 8 0.000206503 0.000041280 -0.000160555 9 8 0.000042008 0.000132258 -0.000083834 10 6 -0.004262848 -0.000313402 0.010702774 11 6 -0.000085435 -0.000127103 0.000099679 12 6 0.000052712 -0.000327872 0.000107811 13 6 0.002937785 0.000241781 0.010922886 14 6 0.000081992 0.000416094 -0.000121806 15 6 -0.000059898 0.000239253 -0.000132747 16 1 -0.000104891 0.000008155 -0.000162198 17 1 0.000065819 0.000035858 0.000012955 18 1 -0.000079751 0.000045052 -0.000076038 19 1 0.000071061 0.000058595 -0.000060119 20 1 0.000028956 -0.000097492 0.000080297 21 1 -0.000058055 -0.000045178 0.000101817 22 1 0.000106419 0.000441378 -0.000395548 23 1 -0.000062680 -0.000050143 0.000116525 ------------------------------------------------------------------- Cartesian Forces: Max 0.011122051 RMS 0.002727968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010675503 RMS 0.001360678 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 7 8 9 10 11 12 13 DE= -4.62D-06 DEPred=-7.12D-06 R= 6.49D-01 SS= 1.41D+00 RLast= 2.44D-02 DXNew= 3.8044D+00 7.3086D-02 Trust test= 6.49D-01 RLast= 2.44D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00431 0.00760 0.01118 0.01220 0.01360 Eigenvalues --- 0.01677 0.01756 0.01842 0.02014 0.02183 Eigenvalues --- 0.02335 0.02663 0.02790 0.03222 0.03918 Eigenvalues --- 0.03973 0.04504 0.05012 0.05470 0.06210 Eigenvalues --- 0.07194 0.07710 0.08027 0.11943 0.12824 Eigenvalues --- 0.14310 0.14717 0.15057 0.15670 0.15792 Eigenvalues --- 0.16077 0.19618 0.20309 0.21141 0.22298 Eigenvalues --- 0.24783 0.25001 0.25367 0.28316 0.30183 Eigenvalues --- 0.30639 0.30961 0.31011 0.31207 0.31772 Eigenvalues --- 0.33552 0.33673 0.33682 0.34204 0.35018 Eigenvalues --- 0.37054 0.38396 0.41927 0.42743 0.43554 Eigenvalues --- 0.45515 0.52573 0.60087 0.65213 0.97154 Eigenvalues --- 1.084771000.000001000.000001000.000001000.00000 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=-1.09550109D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.69922 0.65661 -0.27655 -0.14344 0.06416 Iteration 1 RMS(Cart)= 0.00136294 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81579 0.00032 0.00004 -0.00006 -0.00003 2.81576 R2 2.30559 0.00030 0.00005 0.00007 0.00013 2.30571 R3 2.66296 0.00034 0.00002 0.00040 0.00042 2.66338 R4 2.63534 0.00010 0.00002 0.00066 0.00068 2.63602 R5 2.06390 -0.00001 0.00015 -0.00008 0.00006 2.06396 R6 4.15740 0.01068 0.00000 0.00000 0.00000 4.15740 R7 2.81683 0.00029 -0.00018 -0.00001 -0.00019 2.81664 R8 2.06329 0.00011 -0.00037 0.00034 -0.00003 2.06326 R9 4.15740 0.01045 0.00000 0.00000 0.00000 4.15740 R10 2.30564 0.00021 -0.00004 0.00019 0.00016 2.30580 R11 2.66281 0.00030 -0.00005 0.00038 0.00034 2.66315 R12 4.11057 0.00064 -0.00064 0.00134 0.00069 4.11125 R13 4.22267 0.00009 0.00027 -0.00968 -0.00941 4.21326 R14 2.81460 0.00006 0.00019 0.00009 0.00028 2.81488 R15 2.60732 0.00030 0.00004 0.00005 0.00008 2.60740 R16 2.08318 0.00014 -0.00016 0.00007 -0.00009 2.08308 R17 2.87664 0.00025 0.00058 -0.00054 0.00004 2.87668 R18 2.12873 -0.00002 0.00017 -0.00008 0.00009 2.12882 R19 2.12149 0.00041 0.00017 -0.00040 -0.00023 2.12126 R20 2.81430 0.00016 -0.00003 0.00023 0.00020 2.81450 R21 2.12957 -0.00010 0.00017 -0.00020 -0.00003 2.12954 R22 2.12097 0.00034 0.00021 0.00004 0.00025 2.12122 R23 2.60760 0.00030 -0.00007 0.00026 0.00019 2.60779 R24 2.08314 0.00008 -0.00018 0.00009 -0.00009 2.08305 R25 2.66494 0.00031 0.00027 -0.00025 0.00002 2.66496 R26 2.08051 -0.00007 0.00014 -0.00004 0.00010 2.08062 R27 2.08034 0.00000 0.00008 0.00000 0.00009 2.08043 A1 2.35313 0.00004 0.00002 0.00039 0.00040 2.35353 A2 1.89989 -0.00016 0.00005 -0.00017 -0.00011 1.89978 A3 2.02998 0.00012 -0.00004 -0.00016 -0.00020 2.02977 A4 1.87197 0.00010 -0.00009 -0.00004 -0.00013 1.87184 A5 2.11334 -0.00013 0.00023 0.00044 0.00066 2.11400 A6 2.22090 0.00007 -0.00046 -0.00058 -0.00104 2.21986 A7 1.87104 0.00006 0.00002 0.00024 0.00026 1.87131 A8 2.22333 -0.00004 -0.00008 -0.00115 -0.00124 2.22209 A9 2.10825 0.00007 0.00024 0.00208 0.00232 2.11057 A10 2.35293 0.00003 -0.00006 0.00042 0.00036 2.35329 A11 1.90003 -0.00012 0.00010 -0.00036 -0.00025 1.89978 A12 2.03016 0.00009 -0.00011 -0.00006 -0.00016 2.03000 A13 1.87004 0.00030 0.00037 -0.00034 0.00004 1.87008 A14 1.86165 0.00039 -0.00011 0.00244 0.00233 1.86397 A15 1.88182 0.00012 -0.00011 0.00034 0.00023 1.88205 A16 2.10905 -0.00003 0.00001 -0.00017 -0.00016 2.10889 A17 2.02484 0.00003 0.00003 0.00001 0.00004 2.02489 A18 2.09942 0.00001 0.00000 0.00029 0.00029 2.09972 A19 1.98646 0.00002 0.00008 -0.00009 -0.00001 1.98645 A20 1.87185 -0.00030 -0.00015 -0.00012 -0.00027 1.87158 A21 1.92332 0.00040 -0.00028 -0.00052 -0.00081 1.92251 A22 1.90327 0.00018 0.00003 -0.00052 -0.00049 1.90279 A23 1.91832 -0.00023 0.00023 0.00048 0.00072 1.91905 A24 1.85536 -0.00008 0.00009 0.00081 0.00090 1.85626 A25 1.98642 0.00008 0.00014 0.00005 0.00019 1.98661 A26 1.90279 0.00015 0.00016 -0.00052 -0.00036 1.90243 A27 1.91808 -0.00024 -0.00008 0.00065 0.00057 1.91865 A28 1.86894 -0.00034 -0.00013 0.00031 0.00018 1.86912 A29 1.92850 0.00036 0.00008 -0.00045 -0.00038 1.92813 A30 1.85358 -0.00003 -0.00019 -0.00007 -0.00025 1.85332 A31 2.10478 -0.00005 -0.00008 0.00009 0.00001 2.10479 A32 2.02612 0.00008 -0.00005 0.00029 0.00024 2.02636 A33 2.10081 -0.00002 -0.00004 0.00002 -0.00002 2.10079 A34 2.06725 -0.00004 0.00026 -0.00011 0.00015 2.06740 A35 2.11415 -0.00004 -0.00011 -0.00003 -0.00013 2.11402 A36 2.08733 0.00009 -0.00009 0.00016 0.00008 2.08740 A37 2.06765 0.00004 0.00016 -0.00009 0.00007 2.06772 A38 2.11369 -0.00006 -0.00002 -0.00003 -0.00004 2.11365 A39 2.08723 0.00004 -0.00007 0.00011 0.00004 2.08727 A40 1.72477 0.00210 0.00002 0.00137 0.00137 1.72615 A41 1.75470 0.00201 -0.00013 0.00014 0.00001 1.75471 D1 3.11635 0.00016 0.00106 0.00297 0.00403 3.12037 D2 0.35831 0.00007 0.00193 0.00355 0.00549 0.36379 D3 -0.00267 -0.00010 -0.00138 -0.00032 -0.00170 -0.00437 D4 -2.76071 -0.00019 -0.00050 0.00026 -0.00024 -2.76095 D5 0.00558 0.00000 0.00029 -0.00043 -0.00014 0.00544 D6 -3.11815 -0.00021 -0.00163 -0.00304 -0.00468 -3.12282 D7 -0.00118 0.00015 0.00183 0.00090 0.00273 0.00155 D8 -2.71793 -0.00011 0.00129 -0.00261 -0.00131 -2.71925 D9 2.72606 0.00019 0.00109 0.00057 0.00166 2.72772 D10 0.00931 -0.00007 0.00056 -0.00294 -0.00238 0.00693 D11 -2.41046 -0.00033 -0.00129 0.00072 -0.00057 -2.41104 D12 1.19671 -0.00043 -0.00036 0.00123 0.00087 1.19758 D13 -3.12402 0.00001 0.00319 -0.00153 0.00166 -3.12236 D14 0.00467 -0.00016 -0.00171 -0.00120 -0.00291 0.00176 D15 -0.37357 0.00022 0.00358 0.00080 0.00439 -0.36918 D16 2.75512 0.00005 -0.00132 0.00113 -0.00018 2.75494 D17 -1.20715 0.00041 -0.00109 0.00112 0.00001 -1.20713 D18 2.41059 0.00012 -0.00163 -0.00228 -0.00392 2.40667 D19 -0.00631 0.00010 0.00084 0.00099 0.00183 -0.00449 D20 3.12507 -0.00004 -0.00304 0.00125 -0.00179 3.12328 D21 0.40081 0.00058 0.00038 -0.00199 -0.00162 0.39920 D22 -0.38575 -0.00047 0.00131 0.00070 0.00202 -0.38373 D23 -0.50303 0.00001 0.00092 -0.00176 -0.00085 -0.50388 D24 1.60366 0.00004 0.00090 -0.00255 -0.00166 1.60200 D25 -2.66706 -0.00001 0.00077 -0.00193 -0.00116 -2.66823 D26 2.97168 -0.00004 0.00076 -0.00225 -0.00149 2.97019 D27 -1.20482 -0.00001 0.00074 -0.00304 -0.00230 -1.20711 D28 0.80765 -0.00006 0.00062 -0.00242 -0.00180 0.80584 D29 0.54026 -0.00003 -0.00085 0.00081 -0.00004 0.54022 D30 -2.78497 0.00005 -0.00034 0.00076 0.00042 -2.78455 D31 -2.94858 0.00003 -0.00069 0.00126 0.00057 -2.94801 D32 0.00937 0.00010 -0.00017 0.00121 0.00103 0.01041 D33 -0.02175 0.00003 -0.00031 0.00173 0.00142 -0.02033 D34 2.06318 -0.00024 -0.00027 0.00179 0.00152 2.06470 D35 -2.19510 -0.00032 -0.00045 0.00178 0.00133 -2.19377 D36 -2.11074 0.00027 -0.00019 0.00231 0.00212 -2.10862 D37 -0.02581 0.00000 -0.00015 0.00236 0.00222 -0.02360 D38 1.99910 -0.00008 -0.00033 0.00235 0.00202 2.00112 D39 2.14497 0.00039 -0.00045 0.00136 0.00091 2.14588 D40 -2.05329 0.00012 -0.00041 0.00141 0.00101 -2.05227 D41 -0.02838 0.00004 -0.00059 0.00140 0.00082 -0.02756 D42 0.58151 0.00079 0.00011 0.00126 0.00135 0.58286 D43 -1.62143 0.00065 0.00005 0.00140 0.00143 -1.62000 D44 2.60435 0.00060 -0.00017 0.00130 0.00112 2.60547 D45 0.53554 -0.00004 -0.00034 -0.00101 -0.00136 0.53418 D46 -2.94398 -0.00001 -0.00088 0.00023 -0.00065 -2.94463 D47 -1.56849 -0.00005 -0.00054 -0.00061 -0.00115 -1.56964 D48 1.23517 -0.00001 -0.00108 0.00064 -0.00044 1.23473 D49 2.70328 -0.00001 -0.00029 -0.00047 -0.00075 2.70253 D50 -0.77624 0.00003 -0.00082 0.00078 -0.00004 -0.77628 D51 1.60832 -0.00059 -0.00047 -0.00008 -0.00054 1.60778 D52 -0.59813 -0.00079 -0.00065 -0.00029 -0.00093 -0.59906 D53 -2.61916 -0.00056 -0.00043 -0.00039 -0.00081 -2.61997 D54 -0.54497 0.00006 0.00040 0.00007 0.00047 -0.54450 D55 2.77926 -0.00002 -0.00006 -0.00004 -0.00010 2.77916 D56 2.94897 0.00000 0.00096 -0.00128 -0.00032 2.94865 D57 -0.00999 -0.00008 0.00050 -0.00139 -0.00089 -0.01088 D58 -0.00445 0.00001 0.00018 0.00007 0.00026 -0.00419 D59 -2.96525 -0.00006 -0.00033 0.00014 -0.00019 -2.96544 D60 2.95739 0.00007 0.00063 0.00016 0.00079 2.95818 D61 -0.00341 0.00000 0.00012 0.00022 0.00034 -0.00307 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005033 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-5.809161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122064 4.912839 -0.861799 2 6 0 -1.601380 3.587361 -0.423385 3 6 0 -0.213536 3.696688 -0.335352 4 6 0 0.144102 5.092644 -0.716132 5 1 0 -2.183705 2.675196 -0.570871 6 1 0 0.519646 2.890670 -0.405143 7 8 0 -3.228386 5.363221 -1.110650 8 8 0 1.188698 5.713562 -0.826164 9 8 0 -1.036854 5.797394 -1.023919 10 6 0 -2.398097 3.566274 1.627177 11 6 0 -1.719531 2.288842 1.982893 12 6 0 -0.205914 2.407025 2.093871 13 6 0 0.314240 3.771127 1.799105 14 6 0 -0.448350 4.888069 2.073419 15 6 0 -1.851868 4.781180 1.986939 16 1 0 -3.468010 3.490927 1.372787 17 1 0 -2.135484 1.955024 2.975165 18 1 0 0.105631 2.154147 3.146919 19 1 0 1.406442 3.858042 1.678213 20 1 0 0.015555 5.880149 2.186561 21 1 0 -2.470422 5.690557 2.036316 22 1 0 0.286864 1.647144 1.430724 23 1 0 -1.988046 1.489072 1.242407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490037 0.000000 3 C 2.323499 1.394923 0.000000 4 C 2.277951 2.323421 1.490501 0.000000 5 H 2.257317 1.092200 2.231699 3.359143 0.000000 6 H 3.358025 2.232591 1.091830 2.255313 2.716984 7 O 1.220131 2.504628 3.530968 3.406249 2.933972 8 O 3.406402 3.530934 2.504983 1.220175 4.546421 9 O 1.409398 2.358724 2.359013 1.409277 3.356880 10 C 2.843313 2.200001 2.939529 3.779375 2.381469 11 C 3.890973 2.736839 3.102307 4.314994 2.624203 12 C 4.322814 3.110803 2.750348 3.902715 3.329328 13 C 3.784111 2.939869 2.199999 2.846362 3.613528 14 C 3.378970 3.042260 2.697536 2.859099 3.860120 15 C 2.864550 2.701408 3.041921 3.374537 3.329816 16 H 2.970990 2.592266 3.681260 4.469501 2.468332 17 H 4.844702 3.807878 4.205567 5.354143 3.618749 18 H 5.351899 4.208926 3.821977 4.853803 4.397103 19 H 4.473769 3.679262 2.589364 2.975001 4.398484 20 H 3.846765 3.831862 3.343655 3.010368 4.765700 21 H 3.020806 3.350939 3.833256 3.843073 3.996502 22 H 4.660833 3.281407 2.751373 4.062123 3.341705 23 H 4.020923 2.706878 3.242187 4.622517 2.175580 6 7 8 9 10 6 H 0.000000 7 O 4.545216 0.000000 8 O 2.931485 4.440079 0.000000 9 O 3.354791 2.235809 2.235893 0.000000 10 C 3.619390 3.378475 4.847146 3.722793 0.000000 11 C 3.328487 4.615025 5.298802 4.670857 1.489570 12 C 2.646776 5.305034 4.626525 4.680351 2.523357 13 C 2.382458 4.853003 3.380794 3.728362 2.725490 14 C 3.327144 4.253547 3.430590 3.281267 2.397453 15 C 3.862662 3.439278 4.245930 3.280580 1.379779 16 H 4.407124 3.119353 5.608959 4.120014 1.102319 17 H 4.399049 5.431769 6.294990 5.653624 2.117112 18 H 3.651167 6.288140 5.443147 5.654591 3.251518 19 H 2.462232 5.614708 3.124463 4.127020 3.816051 20 H 3.988486 4.654242 3.237364 3.379585 3.390080 21 H 4.768710 3.253467 4.645802 3.381060 2.164533 22 H 2.229563 5.711812 4.737362 5.000208 3.306156 23 H 3.311709 4.699398 5.676002 4.960105 2.151966 11 12 13 14 15 11 C 0.000000 12 C 1.522275 0.000000 13 C 2.523325 1.489369 0.000000 14 C 2.894836 2.492944 1.379983 0.000000 15 C 2.495852 2.890884 2.397397 1.410236 0.000000 16 H 2.207809 3.512276 3.816501 3.400182 2.157279 17 H 1.126523 2.168923 3.268409 3.501759 3.007355 18 H 2.168943 1.126905 2.115358 2.988916 3.475435 19 H 3.510972 2.208600 1.102304 2.158100 3.400599 20 H 3.993681 3.481412 2.165019 1.101014 2.175971 21 H 3.484015 3.989097 3.390402 2.175807 1.100915 22 H 2.177679 1.122503 2.155866 3.384847 3.834805 23 H 1.122520 2.177987 3.289105 3.822881 3.377994 16 17 18 19 20 16 H 0.000000 17 H 2.588868 0.000000 18 H 4.207782 2.256490 0.000000 19 H 4.897790 4.224785 2.598550 0.000000 20 H 4.301841 4.544829 3.848829 2.506372 0.000000 21 H 2.504761 3.866242 4.513943 4.303071 2.497719 22 H 4.183536 2.889267 1.798672 2.490537 4.308506 23 H 2.492932 1.800361 2.907400 4.162270 4.918068 21 22 23 21 H 0.000000 22 H 4.931385 0.000000 23 H 4.302958 2.288159 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 -1.465250 -1.138257 -0.245159 2 6 0 -0.284029 -0.699004 -1.040133 3 6 0 -0.282749 0.695917 -1.042748 4 6 0 -1.462495 1.139691 -0.247224 5 1 0 0.179993 -1.360975 -1.774557 6 1 0 0.176444 1.355998 -1.781345 7 8 0 -1.945574 -2.218365 0.057120 8 8 0 -1.939693 2.221708 0.053353 9 8 0 -2.149986 0.002045 0.220942 10 6 0 1.312146 -1.362835 0.320586 11 6 0 2.399274 -0.767927 -0.505887 12 6 0 2.412901 0.754276 -0.500092 13 6 0 1.320148 1.362617 0.308631 14 6 0 0.821526 0.711284 1.418358 15 6 0 0.819869 -0.698933 1.425433 16 1 0 1.161375 -2.449346 0.211646 17 1 0 3.377057 -1.145435 -0.092990 18 1 0 3.387655 1.110806 -0.061164 19 1 0 1.173665 2.448367 0.187123 20 1 0 0.280007 1.259701 2.204633 21 1 0 0.279505 -1.237978 2.218813 22 1 0 2.383898 1.141200 -1.553401 23 1 0 2.334376 -1.146411 -1.560680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589470 0.8605446 0.6513338 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8674230991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523666657107E-01 A.U. after 11 cycles Convg = 0.5983D-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 -0.000192526 0.000185347 -0.000081361 2 6 0.004687693 -0.000259253 -0.010292193 3 6 -0.003164108 -0.000578244 -0.010717561 4 6 0.000166286 0.000172853 -0.000111133 5 1 -0.000239686 0.000250212 -0.000313694 6 1 0.000167098 -0.000203377 0.000233550 7 8 -0.000128123 0.000002329 0.000004151 8 8 0.000029743 -0.000024775 0.000035759 9 8 0.000022844 -0.000019664 -0.000009028 10 6 -0.004103962 -0.000309447 0.010667465 11 6 -0.000110831 0.000087549 0.000110062 12 6 0.000134217 -0.000335944 0.000102301 13 6 0.002742519 0.000239273 0.010939243 14 6 0.000124757 0.000338059 -0.000093748 15 6 -0.000055629 0.000215646 -0.000117181 16 1 -0.000131021 0.000021150 -0.000132549 17 1 0.000041168 -0.000007624 -0.000051258 18 1 -0.000059570 0.000059846 -0.000063503 19 1 0.000093245 0.000046730 -0.000039290 20 1 0.000004345 -0.000126813 0.000056749 21 1 -0.000033663 -0.000066151 0.000081458 22 1 0.000016243 0.000463417 -0.000344115 23 1 -0.000011041 -0.000151117 0.000135876 ------------------------------------------------------------------- Cartesian Forces: Max 0.010939243 RMS 0.002725396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010643902 RMS 0.001359559 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 7 8 9 10 11 12 13 14 DE= -6.72D-06 DEPred=-5.81D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 1.76D-02 DXNew= 3.8044D+00 5.2911D-02 Trust test= 1.16D+00 RLast= 1.76D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00438 0.00881 0.01030 0.01136 0.01250 Eigenvalues --- 0.01722 0.01776 0.01868 0.02019 0.02170 Eigenvalues --- 0.02334 0.02556 0.02709 0.03257 0.03932 Eigenvalues --- 0.04521 0.04790 0.05046 0.05501 0.06109 Eigenvalues --- 0.07204 0.07677 0.08078 0.11578 0.13377 Eigenvalues --- 0.14103 0.14752 0.15067 0.15670 0.15772 Eigenvalues --- 0.16033 0.19491 0.20352 0.21449 0.22310 Eigenvalues --- 0.24858 0.25002 0.25579 0.28307 0.30238 Eigenvalues --- 0.30739 0.30917 0.31013 0.31137 0.32049 Eigenvalues --- 0.33558 0.33679 0.33687 0.34285 0.35001 Eigenvalues --- 0.38265 0.38797 0.42442 0.42750 0.43624 Eigenvalues --- 0.46955 0.53259 0.61472 0.63441 0.97280 Eigenvalues --- 1.076731000.000001000.000001000.000001000.00000 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=-9.52649516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64839 -0.38077 -0.39898 0.06938 0.06199 Iteration 1 RMS(Cart)= 0.00236765 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81576 0.00024 -0.00015 0.00031 0.00016 2.81592 R2 2.30571 0.00012 0.00004 0.00006 0.00010 2.30581 R3 2.66338 0.00011 0.00024 -0.00002 0.00022 2.66360 R4 2.63602 -0.00029 0.00060 -0.00046 0.00014 2.63616 R5 2.06396 -0.00003 -0.00001 -0.00006 -0.00007 2.06389 R6 4.15740 0.01064 0.00000 0.00000 0.00000 4.15740 R7 2.81664 0.00017 -0.00023 -0.00012 -0.00035 2.81629 R8 2.06326 0.00010 -0.00001 -0.00004 -0.00005 2.06321 R9 4.15740 0.01050 0.00000 0.00000 0.00000 4.15740 R10 2.30580 0.00001 0.00011 -0.00009 0.00002 2.30582 R11 2.66315 0.00011 0.00021 -0.00006 0.00014 2.66329 R12 4.11125 0.00066 -0.00039 0.00427 0.00388 4.11513 R13 4.21326 0.00014 -0.00858 -0.00824 -0.01682 4.19645 R14 2.81488 -0.00001 0.00000 0.00021 0.00020 2.81508 R15 2.60740 0.00023 -0.00005 0.00029 0.00024 2.60765 R16 2.08308 0.00016 -0.00016 0.00025 0.00009 2.08317 R17 2.87668 0.00020 0.00003 0.00042 0.00046 2.87714 R18 2.12882 -0.00006 0.00004 0.00004 0.00008 2.12890 R19 2.12126 0.00046 -0.00028 -0.00007 -0.00035 2.12091 R20 2.81450 0.00002 0.00004 0.00005 0.00009 2.81459 R21 2.12954 -0.00009 -0.00006 0.00000 -0.00006 2.12948 R22 2.12122 0.00025 0.00020 -0.00011 0.00008 2.12131 R23 2.60779 0.00017 0.00009 0.00013 0.00022 2.60801 R24 2.08305 0.00010 -0.00012 0.00011 -0.00001 2.08304 R25 2.66496 0.00022 -0.00009 0.00040 0.00031 2.66527 R26 2.08062 -0.00011 0.00010 -0.00018 -0.00008 2.08053 R27 2.08043 -0.00003 0.00006 -0.00004 0.00003 2.08046 A1 2.35353 0.00000 0.00037 0.00002 0.00039 2.35391 A2 1.89978 -0.00012 -0.00004 -0.00015 -0.00019 1.89959 A3 2.02977 0.00012 -0.00031 0.00013 -0.00018 2.02959 A4 1.87184 0.00010 -0.00006 0.00006 0.00000 1.87184 A5 2.11400 -0.00013 0.00060 -0.00096 -0.00036 2.11364 A6 2.21986 0.00008 -0.00071 0.00036 -0.00035 2.21951 A7 1.87131 0.00005 0.00008 0.00006 0.00013 1.87144 A8 2.22209 0.00003 -0.00109 -0.00043 -0.00152 2.22058 A9 2.11057 -0.00004 0.00176 -0.00008 0.00169 2.11226 A10 2.35329 -0.00002 0.00032 -0.00005 0.00027 2.35356 A11 1.89978 -0.00007 -0.00008 0.00005 -0.00003 1.89975 A12 2.03000 0.00009 -0.00024 0.00000 -0.00024 2.02976 A13 1.87008 0.00030 0.00000 -0.00058 -0.00059 1.86949 A14 1.86397 0.00038 0.00182 0.00189 0.00371 1.86768 A15 1.88205 0.00004 0.00011 -0.00002 0.00009 1.88215 A16 2.10889 -0.00001 -0.00019 -0.00020 -0.00040 2.10850 A17 2.02489 0.00003 0.00003 0.00036 0.00039 2.02527 A18 2.09972 -0.00001 0.00027 0.00014 0.00041 2.10013 A19 1.98645 -0.00001 -0.00013 0.00027 0.00014 1.98659 A20 1.87158 -0.00029 -0.00033 0.00005 -0.00028 1.87130 A21 1.92251 0.00045 -0.00085 -0.00008 -0.00093 1.92158 A22 1.90279 0.00021 -0.00044 -0.00016 -0.00060 1.90218 A23 1.91905 -0.00026 0.00084 0.00004 0.00089 1.91994 A24 1.85626 -0.00011 0.00095 -0.00015 0.00081 1.85706 A25 1.98661 0.00006 0.00020 0.00009 0.00029 1.98690 A26 1.90243 0.00018 -0.00030 -0.00010 -0.00040 1.90203 A27 1.91865 -0.00024 0.00060 0.00025 0.00085 1.91950 A28 1.86912 -0.00034 0.00018 -0.00006 0.00011 1.86923 A29 1.92813 0.00035 -0.00058 -0.00041 -0.00099 1.92714 A30 1.85332 -0.00003 -0.00012 0.00023 0.00011 1.85343 A31 2.10479 0.00000 -0.00011 0.00017 0.00006 2.10485 A32 2.02636 0.00004 0.00030 0.00013 0.00043 2.02679 A33 2.10079 -0.00003 -0.00004 -0.00015 -0.00018 2.10060 A34 2.06740 -0.00005 0.00006 0.00019 0.00025 2.06765 A35 2.11402 -0.00003 -0.00014 -0.00019 -0.00033 2.11369 A36 2.08740 0.00008 0.00016 0.00020 0.00035 2.08776 A37 2.06772 0.00001 0.00006 0.00016 0.00022 2.06794 A38 2.11365 -0.00005 -0.00010 -0.00007 -0.00017 2.11348 A39 2.08727 0.00004 0.00009 0.00018 0.00027 2.08754 A40 1.72615 0.00208 0.00144 0.00135 0.00278 1.72893 A41 1.75471 0.00198 0.00041 -0.00125 -0.00085 1.75387 D1 3.12037 0.00006 0.00164 0.00048 0.00212 3.12249 D2 0.36379 -0.00008 0.00224 0.00161 0.00385 0.36765 D3 -0.00437 0.00004 0.00035 0.00061 0.00096 -0.00340 D4 -2.76095 -0.00010 0.00095 0.00175 0.00270 -2.75825 D5 0.00544 -0.00004 -0.00113 0.00013 -0.00101 0.00443 D6 -3.12282 -0.00006 -0.00216 0.00023 -0.00192 -3.12475 D7 0.00155 -0.00002 0.00053 -0.00105 -0.00052 0.00102 D8 -2.71925 -0.00013 -0.00186 0.00006 -0.00179 -2.72104 D9 2.72772 0.00006 0.00027 -0.00266 -0.00239 2.72532 D10 0.00693 -0.00004 -0.00212 -0.00155 -0.00366 0.00326 D11 -2.41104 -0.00029 0.00088 -0.00294 -0.00205 -2.41309 D12 1.19758 -0.00045 0.00137 -0.00139 -0.00002 1.19756 D13 -3.12236 -0.00005 -0.00104 0.00105 0.00002 -3.12235 D14 0.00176 0.00000 -0.00125 0.00117 -0.00008 0.00168 D15 -0.36918 0.00007 0.00037 -0.00008 0.00030 -0.36889 D16 2.75494 0.00012 0.00016 0.00003 0.00020 2.75514 D17 -1.20713 0.00040 0.00042 -0.00062 -0.00020 -1.20733 D18 2.40667 0.00025 -0.00177 0.00062 -0.00115 2.40552 D19 -0.00449 0.00003 0.00146 -0.00078 0.00068 -0.00380 D20 3.12328 0.00007 0.00130 -0.00069 0.00061 3.12389 D21 0.39920 0.00059 -0.00221 0.00159 -0.00062 0.39857 D22 -0.38373 -0.00056 0.00120 0.00162 0.00283 -0.38090 D23 -0.50388 0.00000 -0.00120 -0.00010 -0.00130 -0.50518 D24 1.60200 0.00006 -0.00206 -0.00011 -0.00217 1.59983 D25 -2.66823 0.00000 -0.00156 -0.00030 -0.00185 -2.67008 D26 2.97019 -0.00004 -0.00159 -0.00110 -0.00268 2.96750 D27 -1.20711 0.00002 -0.00245 -0.00110 -0.00355 -1.21067 D28 0.80584 -0.00004 -0.00195 -0.00129 -0.00323 0.80261 D29 0.54022 -0.00002 0.00042 -0.00080 -0.00038 0.53984 D30 -2.78455 0.00004 0.00072 0.00088 0.00160 -2.78295 D31 -2.94801 0.00003 0.00077 0.00027 0.00105 -2.94696 D32 0.01041 0.00009 0.00107 0.00196 0.00303 0.01344 D33 -0.02033 0.00002 0.00136 0.00118 0.00254 -0.01779 D34 2.06470 -0.00025 0.00150 0.00108 0.00258 2.06728 D35 -2.19377 -0.00031 0.00151 0.00145 0.00297 -2.19081 D36 -2.10862 0.00024 0.00217 0.00106 0.00323 -2.10539 D37 -0.02360 -0.00003 0.00231 0.00096 0.00327 -0.02032 D38 2.00112 -0.00009 0.00232 0.00133 0.00366 2.00478 D39 2.14588 0.00040 0.00080 0.00130 0.00210 2.14799 D40 -2.05227 0.00013 0.00094 0.00121 0.00215 -2.05013 D41 -0.02756 0.00007 0.00096 0.00158 0.00253 -0.02503 D42 0.58286 0.00075 0.00156 -0.00005 0.00151 0.58437 D43 -1.62000 0.00062 0.00173 -0.00036 0.00136 -1.61863 D44 2.60547 0.00058 0.00127 -0.00011 0.00115 2.60662 D45 0.53418 -0.00002 -0.00097 -0.00149 -0.00246 0.53173 D46 -2.94463 0.00000 -0.00047 -0.00104 -0.00152 -2.94614 D47 -1.56964 -0.00004 -0.00083 -0.00138 -0.00221 -1.57185 D48 1.23473 -0.00003 -0.00034 -0.00093 -0.00127 1.23346 D49 2.70253 0.00000 -0.00048 -0.00141 -0.00189 2.70063 D50 -0.77628 0.00001 0.00001 -0.00097 -0.00096 -0.77724 D51 1.60778 -0.00064 -0.00032 -0.00077 -0.00110 1.60668 D52 -0.59906 -0.00080 -0.00060 -0.00077 -0.00137 -0.60043 D53 -2.61997 -0.00056 -0.00044 -0.00062 -0.00106 -2.62103 D54 -0.54450 0.00003 0.00015 0.00063 0.00079 -0.54371 D55 2.77916 -0.00002 -0.00034 -0.00065 -0.00099 2.77817 D56 2.94865 0.00000 -0.00042 0.00011 -0.00031 2.94834 D57 -0.01088 -0.00006 -0.00092 -0.00117 -0.00209 -0.01296 D58 -0.00419 0.00001 0.00018 0.00045 0.00063 -0.00356 D59 -2.96544 -0.00004 -0.00010 -0.00118 -0.00128 -2.96672 D60 2.95818 0.00005 0.00063 0.00167 0.00230 2.96048 D61 -0.00307 0.00000 0.00036 0.00004 0.00040 -0.00267 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.007001 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-4.042214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120907 4.914018 -0.862496 2 6 0 -1.601833 3.588264 -0.422726 3 6 0 -0.213777 3.695954 -0.334846 4 6 0 0.145798 5.090649 -0.717692 5 1 0 -2.184875 2.676708 -0.570881 6 1 0 0.517072 2.887675 -0.402507 7 8 0 -3.226712 5.366471 -1.110131 8 8 0 1.191119 5.710193 -0.828726 9 8 0 -1.034228 5.796566 -1.026719 10 6 0 -2.399091 3.565262 1.627604 11 6 0 -1.719080 2.288470 1.983309 12 6 0 -0.205162 2.407666 2.092394 13 6 0 0.313906 3.772648 1.799554 14 6 0 -0.450062 4.888672 2.074367 15 6 0 -1.853632 4.780613 1.987519 16 1 0 -3.468691 3.488999 1.371963 17 1 0 -2.133081 1.955690 2.976794 18 1 0 0.107635 2.152923 3.144585 19 1 0 1.405988 3.861094 1.678760 20 1 0 0.013210 5.880734 2.189818 21 1 0 -2.473298 5.689162 2.038523 22 1 0 0.288161 1.650023 1.427020 23 1 0 -1.988931 1.488697 1.243593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490121 0.000000 3 C 2.323626 1.394998 0.000000 4 C 2.278183 2.323441 1.490315 0.000000 5 H 2.257141 1.092164 2.231547 3.358675 0.000000 6 H 3.358063 2.231813 1.091803 2.256165 2.715396 7 O 1.220181 2.504951 3.531213 3.406451 2.934457 8 O 3.406544 3.531005 2.504956 1.220188 4.545970 9 O 1.409514 2.358724 2.358897 1.409354 3.356380 10 C 2.845546 2.200001 2.940049 3.782021 2.380914 11 C 3.892759 2.737191 3.101740 4.315713 2.625181 12 C 4.322413 3.109715 2.747955 3.901045 3.329366 13 C 3.783854 2.939827 2.199999 2.846387 3.614409 14 C 3.378983 3.041892 2.698650 2.862069 3.860012 15 C 2.865626 2.700811 3.042858 3.378166 3.328895 16 H 2.973215 2.591510 3.681099 4.471742 2.466301 17 H 4.846854 3.808445 4.204665 5.354482 3.620572 18 H 5.352266 4.208110 3.819777 4.852719 4.397117 19 H 4.472764 3.679356 2.589501 2.973696 4.399766 20 H 3.847807 3.832645 3.346448 3.015863 4.766426 21 H 3.023398 3.351264 3.835517 3.848974 3.995879 22 H 4.658235 3.278782 2.746260 4.056841 3.340897 23 H 4.023164 2.708255 3.242626 4.623609 2.177631 6 7 8 9 10 6 H 0.000000 7 O 4.545446 0.000000 8 O 2.933021 4.440108 0.000000 9 O 3.355268 2.235827 2.235806 0.000000 10 C 3.617248 3.380015 4.850144 3.726527 0.000000 11 C 3.324385 4.616970 5.299526 4.672903 1.489677 12 C 2.641318 5.304758 4.624849 4.679835 2.523764 13 C 2.381917 4.852063 3.381041 3.728476 2.726340 14 C 3.327798 4.251953 3.434577 3.283634 2.397859 15 C 3.862081 3.438606 4.250395 3.284693 1.379907 16 H 4.404162 3.121577 5.611645 4.123730 1.102367 17 H 4.394494 5.434372 6.295123 5.655786 2.117025 18 H 3.645458 6.288670 5.441995 5.655066 3.252631 19 H 2.463612 5.613018 3.122951 4.125569 3.816905 20 H 3.991545 4.653088 3.244713 3.383833 3.390678 21 H 4.769619 3.253580 4.652903 3.387944 2.164558 22 H 2.220664 5.709942 4.731670 4.996335 3.306009 23 H 3.308600 4.702047 5.676993 4.962208 2.151236 11 12 13 14 15 11 C 0.000000 12 C 1.522516 0.000000 13 C 2.523802 1.489416 0.000000 14 C 2.894779 2.493128 1.380101 0.000000 15 C 2.495776 2.891250 2.397820 1.410399 0.000000 16 H 2.208202 3.512681 3.817241 3.400673 2.157682 17 H 1.126566 2.168714 3.267258 3.499901 3.006151 18 H 2.168830 1.126873 2.115459 2.990103 3.477086 19 H 3.511686 2.208924 1.102296 2.158088 3.400877 20 H 3.993474 3.481289 2.164891 1.100971 2.176302 21 H 3.483762 3.989430 3.390964 2.176132 1.100931 22 H 2.178551 1.122548 2.155221 3.384210 3.834322 23 H 1.122335 2.178715 3.290681 3.823366 3.377638 16 17 18 19 20 16 H 0.000000 17 H 2.590439 0.000000 18 H 4.209204 2.255629 0.000000 19 H 4.898477 4.223797 2.598502 0.000000 20 H 4.302664 4.542231 3.849295 2.505984 0.000000 21 H 2.505160 3.864571 4.515482 4.303501 2.498462 22 H 4.183157 2.890959 1.798758 2.490330 4.307711 23 H 2.491461 1.800791 2.906984 4.164505 4.918729 21 22 23 21 H 0.000000 22 H 4.930946 0.000000 23 H 4.302374 2.290156 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 -1.465219 -1.138620 -0.245570 2 6 0 -0.283720 -0.698279 -1.039686 3 6 0 -0.283030 0.696717 -1.041311 4 6 0 -1.463581 1.139562 -0.246813 5 1 0 0.179682 -1.359209 -1.775384 6 1 0 0.178094 1.356183 -1.779216 7 8 0 -1.944571 -2.219005 0.057467 8 8 0 -1.941675 2.221100 0.054117 9 8 0 -2.151264 0.001317 0.219847 10 6 0 1.315009 -1.363392 0.317405 11 6 0 2.400592 -0.764419 -0.508356 12 6 0 2.410470 0.758044 -0.500433 13 6 0 1.318466 1.362940 0.311964 14 6 0 0.822169 0.707777 1.420624 15 6 0 0.822498 -0.702618 1.424181 16 1 0 1.164962 -2.449718 0.205186 17 1 0 3.379306 -1.139467 -0.095306 18 1 0 3.385619 1.115931 -0.063576 19 1 0 1.169842 2.448742 0.193633 20 1 0 0.282315 1.253788 2.209654 21 1 0 0.284967 -1.244660 2.217465 22 1 0 2.377288 1.147298 -1.552808 23 1 0 2.336079 -1.142464 -1.563133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586872 0.8601968 0.6511225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8286168457 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523728810771E-01 A.U. after 11 cycles Convg = 0.7753D-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 -0.000148089 0.000306889 -0.000002953 2 6 0.004646866 -0.000196650 -0.010403233 3 6 -0.003335483 -0.000652935 -0.010649938 4 6 0.000153430 0.000244168 -0.000159332 5 1 -0.000267203 0.000208186 -0.000271556 6 1 0.000291794 -0.000105000 0.000119020 7 8 0.000002143 -0.000097941 -0.000008239 8 8 0.000022199 -0.000059338 0.000050876 9 8 -0.000028661 -0.000103641 0.000033643 10 6 -0.003848299 -0.000163359 0.010580486 11 6 -0.000020712 0.000295038 0.000135364 12 6 0.000077275 -0.000315276 0.000109383 13 6 0.002467308 0.000379027 0.010904159 14 6 0.000005194 0.000150850 -0.000030087 15 6 0.000052982 0.000107368 -0.000033330 16 1 -0.000085979 0.000030766 -0.000041216 17 1 0.000019712 -0.000045805 -0.000107997 18 1 -0.000048202 0.000049904 -0.000055959 19 1 0.000086112 0.000013437 -0.000020552 20 1 -0.000032570 -0.000089933 -0.000004181 21 1 0.000014564 -0.000060647 0.000013047 22 1 -0.000092156 0.000383169 -0.000280156 23 1 0.000067775 -0.000278276 0.000122750 ------------------------------------------------------------------- Cartesian Forces: Max 0.010904159 RMS 0.002713215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010606417 RMS 0.001357277 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 7 8 9 10 11 12 13 14 15 DE= -6.22D-06 DEPred=-4.04D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 3.8044D+00 7.1640D-02 Trust test= 1.54D+00 RLast= 2.39D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00422 0.00626 0.00955 0.01146 0.01233 Eigenvalues --- 0.01712 0.01796 0.01924 0.02105 0.02162 Eigenvalues --- 0.02330 0.02435 0.02790 0.03274 0.03956 Eigenvalues --- 0.04525 0.04799 0.05040 0.05598 0.06046 Eigenvalues --- 0.07204 0.07661 0.08133 0.10617 0.13390 Eigenvalues --- 0.14370 0.14797 0.15306 0.15677 0.15786 Eigenvalues --- 0.16040 0.19451 0.20350 0.21923 0.22786 Eigenvalues --- 0.25002 0.25055 0.25814 0.28362 0.30476 Eigenvalues --- 0.30871 0.30913 0.31058 0.31135 0.32085 Eigenvalues --- 0.33568 0.33677 0.33726 0.34533 0.34931 Eigenvalues --- 0.37168 0.39994 0.42132 0.42883 0.43587 Eigenvalues --- 0.50194 0.53331 0.62785 0.64632 0.97318 Eigenvalues --- 1.082781000.000001000.000001000.000001000.00000 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=-9.34593658D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57652 -0.27114 -0.19895 -0.24107 0.13464 Iteration 1 RMS(Cart)= 0.00265460 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81592 0.00016 0.00019 0.00021 0.00040 2.81632 R2 2.30581 -0.00004 0.00013 -0.00012 0.00001 2.30582 R3 2.66360 0.00001 0.00035 -0.00019 0.00016 2.66375 R4 2.63616 -0.00036 0.00039 -0.00035 0.00004 2.63621 R5 2.06389 -0.00003 0.00001 0.00006 0.00007 2.06396 R6 4.15740 0.01061 0.00000 0.00000 0.00000 4.15740 R7 2.81629 0.00017 -0.00015 0.00001 -0.00013 2.81615 R8 2.06321 0.00012 0.00004 -0.00002 0.00002 2.06323 R9 4.15740 0.01051 0.00000 0.00000 0.00000 4.15740 R10 2.30582 -0.00002 0.00010 -0.00009 0.00002 2.30584 R11 2.66329 0.00005 0.00029 -0.00013 0.00016 2.66345 R12 4.11513 0.00065 0.00237 0.00538 0.00774 4.12287 R13 4.19645 0.00022 -0.01297 -0.00720 -0.02017 4.17628 R14 2.81508 -0.00006 0.00024 -0.00027 -0.00003 2.81505 R15 2.60765 0.00004 0.00020 -0.00020 0.00000 2.60765 R16 2.08317 0.00009 0.00006 -0.00009 -0.00004 2.08314 R17 2.87714 -0.00004 0.00024 -0.00006 0.00018 2.87731 R18 2.12890 -0.00009 0.00006 -0.00002 0.00004 2.12894 R19 2.12091 0.00057 -0.00024 0.00030 0.00006 2.12096 R20 2.81459 -0.00004 0.00015 -0.00021 -0.00006 2.81453 R21 2.12948 -0.00008 -0.00008 -0.00002 -0.00010 2.12938 R22 2.12131 0.00025 0.00009 0.00010 0.00019 2.12150 R23 2.60801 0.00000 0.00023 -0.00020 0.00003 2.60804 R24 2.08304 0.00009 -0.00001 -0.00004 -0.00005 2.08299 R25 2.66527 -0.00009 0.00019 -0.00048 -0.00029 2.66498 R26 2.08053 -0.00010 -0.00003 -0.00010 -0.00013 2.08040 R27 2.08046 -0.00006 0.00004 -0.00010 -0.00006 2.08040 A1 2.35391 -0.00006 0.00037 -0.00021 0.00016 2.35407 A2 1.89959 -0.00007 -0.00023 0.00012 -0.00012 1.89947 A3 2.02959 0.00013 -0.00012 0.00009 -0.00003 2.02956 A4 1.87184 0.00006 0.00003 -0.00017 -0.00014 1.87171 A5 2.11364 -0.00008 0.00009 -0.00077 -0.00068 2.11297 A6 2.21951 0.00007 -0.00044 0.00102 0.00059 2.22010 A7 1.87144 0.00006 0.00014 0.00012 0.00026 1.87170 A8 2.22058 0.00006 -0.00129 0.00065 -0.00064 2.21994 A9 2.11226 -0.00008 0.00168 -0.00007 0.00161 2.11386 A10 2.35356 -0.00004 0.00028 -0.00012 0.00016 2.35371 A11 1.89975 -0.00008 -0.00014 0.00001 -0.00013 1.89963 A12 2.02976 0.00013 -0.00014 0.00011 -0.00003 2.02973 A13 1.86949 0.00023 -0.00042 -0.00181 -0.00224 1.86725 A14 1.86768 0.00031 0.00286 0.00065 0.00351 1.87119 A15 1.88215 0.00002 0.00021 -0.00009 0.00013 1.88227 A16 2.10850 0.00009 -0.00025 0.00003 -0.00022 2.10828 A17 2.02527 -0.00001 0.00024 0.00010 0.00034 2.02561 A18 2.10013 -0.00007 0.00033 -0.00028 0.00005 2.10018 A19 1.98659 -0.00007 0.00006 -0.00013 -0.00008 1.98650 A20 1.87130 -0.00027 -0.00021 0.00001 -0.00020 1.87110 A21 1.92158 0.00055 -0.00079 0.00052 -0.00027 1.92130 A22 1.90218 0.00023 -0.00055 0.00007 -0.00047 1.90171 A23 1.91994 -0.00030 0.00076 -0.00012 0.00063 1.92057 A24 1.85706 -0.00015 0.00077 -0.00037 0.00040 1.85746 A25 1.98690 0.00000 0.00024 -0.00031 -0.00007 1.98683 A26 1.90203 0.00021 -0.00040 0.00016 -0.00024 1.90180 A27 1.91950 -0.00024 0.00074 -0.00002 0.00071 1.92021 A28 1.86923 -0.00032 0.00013 0.00014 0.00027 1.86950 A29 1.92714 0.00040 -0.00076 -0.00036 -0.00111 1.92603 A30 1.85343 -0.00004 0.00001 0.00046 0.00047 1.85391 A31 2.10485 0.00008 0.00007 0.00035 0.00042 2.10527 A32 2.02679 -0.00003 0.00034 -0.00006 0.00028 2.02707 A33 2.10060 -0.00004 -0.00012 -0.00020 -0.00032 2.10028 A34 2.06765 -0.00007 0.00017 -0.00018 -0.00001 2.06764 A35 2.11369 0.00002 -0.00023 0.00002 -0.00022 2.11347 A36 2.08776 0.00004 0.00025 0.00012 0.00037 2.08813 A37 2.06794 -0.00002 0.00014 -0.00015 -0.00001 2.06793 A38 2.11348 -0.00001 -0.00011 -0.00003 -0.00014 2.11334 A39 2.08754 0.00003 0.00018 0.00016 0.00035 2.08789 A40 1.72893 0.00208 0.00210 0.00170 0.00380 1.73273 A41 1.75387 0.00202 -0.00039 -0.00095 -0.00134 1.75253 D1 3.12249 0.00004 0.00195 0.00002 0.00197 3.12446 D2 0.36765 -0.00012 0.00280 -0.00047 0.00233 0.36998 D3 -0.00340 0.00005 0.00084 0.00012 0.00096 -0.00244 D4 -2.75825 -0.00011 0.00170 -0.00037 0.00132 -2.75692 D5 0.00443 -0.00004 -0.00105 -0.00025 -0.00130 0.00314 D6 -3.12475 -0.00003 -0.00193 -0.00017 -0.00210 -3.12685 D7 0.00102 -0.00003 -0.00030 0.00005 -0.00025 0.00078 D8 -2.72104 -0.00012 -0.00213 -0.00167 -0.00379 -2.72483 D9 2.72532 0.00009 -0.00105 0.00004 -0.00102 2.72430 D10 0.00326 0.00000 -0.00288 -0.00168 -0.00457 -0.00131 D11 -2.41309 -0.00026 -0.00053 -0.00073 -0.00126 -2.41435 D12 1.19756 -0.00044 0.00036 -0.00092 -0.00056 1.19700 D13 -3.12235 -0.00006 -0.00032 -0.00043 -0.00075 -3.12310 D14 0.00168 0.00001 -0.00033 -0.00021 -0.00054 0.00113 D15 -0.36889 0.00006 0.00054 0.00137 0.00191 -0.36698 D16 2.75514 0.00013 0.00053 0.00159 0.00212 2.75725 D17 -1.20733 0.00037 -0.00003 -0.00003 -0.00006 -1.20739 D18 2.40552 0.00024 -0.00162 -0.00204 -0.00366 2.40186 D19 -0.00380 0.00002 0.00086 0.00028 0.00114 -0.00266 D20 3.12389 0.00007 0.00086 0.00045 0.00131 3.12521 D21 0.39857 0.00054 -0.00106 0.00171 0.00064 0.39921 D22 -0.38090 -0.00065 0.00211 -0.00029 0.00182 -0.37908 D23 -0.50518 -0.00001 -0.00106 -0.00124 -0.00230 -0.50749 D24 1.59983 0.00005 -0.00186 -0.00122 -0.00309 1.59674 D25 -2.67008 0.00001 -0.00148 -0.00139 -0.00287 -2.67295 D26 2.96750 -0.00002 -0.00219 -0.00070 -0.00290 2.96461 D27 -1.21067 0.00004 -0.00300 -0.00068 -0.00368 -1.21435 D28 0.80261 0.00000 -0.00262 -0.00084 -0.00346 0.79915 D29 0.53984 0.00001 -0.00026 0.00067 0.00042 0.54025 D30 -2.78295 0.00001 0.00111 0.00057 0.00168 -2.78127 D31 -2.94696 0.00004 0.00090 0.00018 0.00108 -2.94588 D32 0.01344 0.00003 0.00227 0.00008 0.00235 0.01578 D33 -0.01779 0.00001 0.00201 0.00104 0.00305 -0.01474 D34 2.06728 -0.00026 0.00205 0.00113 0.00318 2.07046 D35 -2.19081 -0.00033 0.00225 0.00176 0.00401 -2.18679 D36 -2.10539 0.00023 0.00263 0.00105 0.00369 -2.10171 D37 -0.02032 -0.00004 0.00267 0.00115 0.00382 -0.01651 D38 2.00478 -0.00011 0.00287 0.00178 0.00465 2.00943 D39 2.14799 0.00045 0.00160 0.00153 0.00312 2.15111 D40 -2.05013 0.00018 0.00164 0.00162 0.00325 -2.04687 D41 -0.02503 0.00011 0.00184 0.00225 0.00409 -0.02094 D42 0.58437 0.00066 0.00136 -0.00062 0.00073 0.58511 D43 -1.61863 0.00057 0.00131 -0.00073 0.00058 -1.61806 D44 2.60662 0.00054 0.00112 -0.00054 0.00058 2.60720 D45 0.53173 0.00001 -0.00195 -0.00032 -0.00227 0.52946 D46 -2.94614 0.00002 -0.00107 -0.00007 -0.00114 -2.94728 D47 -1.57185 -0.00002 -0.00169 -0.00043 -0.00212 -1.57397 D48 1.23346 -0.00001 -0.00080 -0.00018 -0.00098 1.23248 D49 2.70063 0.00000 -0.00138 -0.00087 -0.00225 2.69838 D50 -0.77724 0.00001 -0.00050 -0.00062 -0.00112 -0.77836 D51 1.60668 -0.00063 -0.00076 -0.00026 -0.00103 1.60565 D52 -0.60043 -0.00074 -0.00107 0.00042 -0.00065 -0.60108 D53 -2.62103 -0.00053 -0.00085 0.00018 -0.00067 -2.62171 D54 -0.54371 0.00000 0.00065 -0.00032 0.00034 -0.54338 D55 2.77817 0.00000 -0.00061 -0.00004 -0.00065 2.77752 D56 2.94834 -0.00001 -0.00036 -0.00061 -0.00097 2.94737 D57 -0.01296 -0.00001 -0.00162 -0.00033 -0.00196 -0.01492 D58 -0.00356 0.00000 0.00046 0.00009 0.00055 -0.00301 D59 -2.96672 0.00001 -0.00085 0.00021 -0.00064 -2.96736 D60 2.96048 0.00000 0.00166 -0.00020 0.00146 2.96194 D61 -0.00267 0.00000 0.00035 -0.00008 0.00027 -0.00241 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.008812 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-4.145441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119632 4.915041 -0.862158 2 6 0 -1.602578 3.588062 -0.422985 3 6 0 -0.214349 3.693727 -0.335023 4 6 0 0.147611 5.087854 -0.717413 5 1 0 -2.187443 2.677818 -0.572270 6 1 0 0.514661 2.883546 -0.399903 7 8 0 -3.224810 5.369993 -1.108036 8 8 0 1.193860 5.706003 -0.827582 9 8 0 -1.031292 5.795547 -1.027049 10 6 0 -2.399546 3.564476 1.627452 11 6 0 -1.718343 2.288502 1.983731 12 6 0 -0.204254 2.408784 2.090516 13 6 0 0.313068 3.774737 1.799284 14 6 0 -0.452104 4.889796 2.074735 15 6 0 -1.855395 4.780342 1.987617 16 1 0 -3.468771 3.487289 1.370603 17 1 0 -2.130297 1.957305 2.978617 18 1 0 0.110255 2.152228 3.141700 19 1 0 1.404915 3.864891 1.677866 20 1 0 0.010411 5.881948 2.191783 21 1 0 -2.476349 5.687911 2.039710 22 1 0 0.289358 1.653638 1.422357 23 1 0 -1.989447 1.487714 1.245528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490332 0.000000 3 C 2.323699 1.395020 0.000000 4 C 2.278422 2.323623 1.490244 0.000000 5 H 2.256945 1.092199 2.231917 3.358842 0.000000 6 H 3.358593 2.231496 1.091815 2.257103 2.715400 7 O 1.220187 2.505237 3.531330 3.406671 2.934448 8 O 3.406765 3.531209 2.504979 1.220197 4.546240 9 O 1.409597 2.358866 2.358801 1.409438 3.356150 10 C 2.846143 2.200001 2.939915 3.782470 2.381161 11 C 3.893433 2.737616 3.100528 4.314434 2.627691 12 C 4.320681 3.108648 2.744890 3.896883 3.331043 13 C 3.781745 2.939902 2.199999 2.843487 3.616635 14 C 3.377370 3.042484 2.700748 2.862687 3.861462 15 C 2.865167 2.701194 3.044407 3.379909 3.329247 16 H 2.973865 2.590326 3.680086 4.472118 2.464102 17 H 4.847666 3.809035 4.203121 5.352555 3.623700 18 H 5.351300 4.207422 3.816961 4.848923 4.398777 19 H 4.469560 3.679024 2.589022 2.968807 4.401964 20 H 3.846888 3.834143 3.350160 3.018746 4.768332 21 H 3.024139 3.352269 3.838328 3.853176 3.995818 22 H 4.653922 3.275165 2.739356 4.048771 3.340961 23 H 4.025650 2.710178 3.242778 4.623977 2.181728 6 7 8 9 10 6 H 0.000000 7 O 4.546154 0.000000 8 O 2.934362 4.440293 0.000000 9 O 3.356044 2.235883 2.235869 0.000000 10 C 3.614753 3.379918 4.850350 3.727756 0.000000 11 C 3.319954 4.617797 5.297520 4.672922 1.489659 12 C 2.635228 5.303136 4.619704 4.676897 2.523760 13 C 2.381446 4.849116 3.377278 3.725471 2.726171 14 C 3.329190 4.248355 3.434943 3.282820 2.397721 15 C 3.862027 3.435994 4.252076 3.286030 1.379909 16 H 4.400787 3.122138 5.612026 4.125299 1.102348 17 H 4.389547 5.435543 6.292051 5.655552 2.116871 18 H 3.638863 6.287840 5.436792 5.652908 3.253690 19 H 2.464288 5.609004 3.116328 4.120570 3.816637 20 H 3.995186 4.649468 3.247779 3.384300 3.390728 21 H 4.770987 3.251087 4.657481 3.391870 2.164446 22 H 2.209992 5.706449 4.722500 4.989901 3.305083 23 H 3.305503 4.705048 5.676724 4.963879 2.151044 11 12 13 14 15 11 C 0.000000 12 C 1.522609 0.000000 13 C 2.523796 1.489384 0.000000 14 C 2.894542 2.493411 1.380116 0.000000 15 C 2.495609 2.891564 2.397695 1.410247 0.000000 16 H 2.208396 3.512623 3.816896 3.400457 2.157701 17 H 1.126585 2.168455 3.265565 3.497547 3.004528 18 H 2.168695 1.126821 2.115596 2.991478 3.478889 19 H 3.511880 2.209061 1.102271 2.157882 3.400532 20 H 3.993085 3.481264 2.164716 1.100902 2.176339 21 H 3.483344 3.989695 3.391000 2.176185 1.100899 22 H 2.179233 1.122647 2.154460 3.383502 3.833505 23 H 1.122365 2.179287 3.292217 3.824288 3.377879 16 17 18 19 20 16 H 0.000000 17 H 2.591924 0.000000 18 H 4.210534 2.254921 0.000000 19 H 4.897939 4.222388 2.598494 0.000000 20 H 4.302724 4.539224 3.850080 2.505448 0.000000 21 H 2.505064 3.862475 4.517295 4.303317 2.498950 22 H 4.181924 2.892904 1.799115 2.489858 4.306789 23 H 2.490450 1.801098 2.906166 4.166483 4.919769 21 22 23 21 H 0.000000 22 H 4.930073 0.000000 23 H 4.302261 2.291670 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 -1.464956 -1.138512 -0.246173 2 6 0 -0.283617 -0.698119 -1.040895 3 6 0 -0.282700 0.696900 -1.041857 4 6 0 -1.462772 1.139909 -0.246873 5 1 0 0.178496 -1.359308 -1.777223 6 1 0 0.181137 1.356091 -1.778324 7 8 0 -1.943621 -2.218828 0.058214 8 8 0 -1.940133 2.221462 0.055205 9 8 0 -2.151066 0.001598 0.218978 10 6 0 1.316306 -1.363822 0.314498 11 6 0 2.401206 -0.761400 -0.509616 12 6 0 2.407396 0.761166 -0.499942 13 6 0 1.315658 1.362349 0.315502 14 6 0 0.821163 0.703820 1.422991 15 6 0 0.823302 -0.706425 1.423067 16 1 0 1.166768 -2.449865 0.199088 17 1 0 3.380363 -1.134061 -0.095405 18 1 0 3.382696 1.120652 -0.064873 19 1 0 1.164578 2.448074 0.199840 20 1 0 0.282169 1.247514 2.214109 21 1 0 0.287792 -1.251429 2.215644 22 1 0 2.370003 1.152345 -1.551568 23 1 0 2.338649 -1.139073 -1.564676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582717 0.8606738 0.6514826 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8540554758 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523780062798E-01 A.U. after 11 cycles Convg = 0.5441D-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 -0.000015617 0.000302469 0.000046496 2 6 0.004610897 -0.000032174 -0.010486582 3 6 -0.003475274 -0.000630939 -0.010543252 4 6 0.000079649 0.000206235 -0.000256117 5 1 -0.000206834 0.000192950 -0.000201570 6 1 0.000346196 -0.000000241 -0.000053972 7 8 0.000052159 -0.000143222 -0.000039573 8 8 -0.000002109 -0.000081874 0.000047349 9 8 -0.000049606 -0.000162995 0.000087204 10 6 -0.003849160 -0.000177571 0.010475960 11 6 0.000016552 0.000297481 0.000106890 12 6 0.000070226 -0.000326927 0.000107282 13 6 0.002451243 0.000440105 0.010896770 14 6 0.000138536 0.000070943 0.000028646 15 6 -0.000080015 0.000103258 0.000018714 16 1 -0.000108006 0.000018787 0.000022530 17 1 -0.000010391 -0.000074676 -0.000135877 18 1 -0.000027429 0.000026503 -0.000055946 19 1 0.000119237 -0.000011498 0.000011964 20 1 -0.000037002 -0.000032181 -0.000038642 21 1 0.000025649 -0.000021207 -0.000034034 22 1 -0.000187727 0.000299690 -0.000158011 23 1 0.000138827 -0.000262917 0.000153769 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896770 RMS 0.002706709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010583324 RMS 0.001358942 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 7 8 9 10 11 12 13 14 15 16 DE= -5.13D-06 DEPred=-4.15D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 2.85D-02 DXNew= 3.8044D+00 8.5514D-02 Trust test= 1.24D+00 RLast= 2.85D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00383 0.00565 0.00955 0.01168 0.01238 Eigenvalues --- 0.01723 0.01815 0.01971 0.02107 0.02190 Eigenvalues --- 0.02327 0.02395 0.02963 0.03394 0.03946 Eigenvalues --- 0.04525 0.04800 0.05024 0.05659 0.05962 Eigenvalues --- 0.07204 0.07632 0.08115 0.09727 0.13119 Eigenvalues --- 0.13848 0.14851 0.15221 0.15693 0.15854 Eigenvalues --- 0.16077 0.19450 0.20330 0.21532 0.22524 Eigenvalues --- 0.25002 0.25113 0.25507 0.28400 0.30261 Eigenvalues --- 0.30666 0.31002 0.31077 0.31285 0.32210 Eigenvalues --- 0.33572 0.33691 0.33715 0.34501 0.34902 Eigenvalues --- 0.36374 0.39572 0.42446 0.42932 0.43575 Eigenvalues --- 0.48822 0.53102 0.62649 0.64231 0.97345 Eigenvalues --- 1.080681000.000001000.000001000.000001000.00000 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=-9.13861396D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84834 -0.66642 -0.89808 0.41868 0.29748 Iteration 1 RMS(Cart)= 0.00202050 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81632 0.00004 0.00069 -0.00012 0.00057 2.81689 R2 2.30582 -0.00009 -0.00004 -0.00005 -0.00009 2.30573 R3 2.66375 -0.00009 -0.00012 -0.00010 -0.00022 2.66353 R4 2.63621 -0.00049 -0.00072 0.00008 -0.00064 2.63556 R5 2.06396 -0.00004 0.00006 -0.00014 -0.00008 2.06388 R6 4.15740 0.01058 0.00000 0.00000 0.00000 4.15740 R7 2.81615 0.00011 0.00031 0.00012 0.00043 2.81658 R8 2.06323 0.00014 0.00017 0.00015 0.00031 2.06354 R9 4.15740 0.01056 0.00000 0.00000 0.00000 4.15740 R10 2.30584 -0.00005 -0.00011 0.00008 -0.00003 2.30581 R11 2.66345 -0.00003 -0.00010 0.00004 -0.00005 2.66340 R12 4.12287 0.00065 0.00517 0.00544 0.01063 4.13350 R13 4.17628 0.00037 -0.01041 -0.00461 -0.01504 4.16124 R14 2.81505 -0.00004 -0.00018 -0.00021 -0.00039 2.81465 R15 2.60765 0.00007 0.00009 0.00003 0.00011 2.60776 R16 2.08314 0.00010 0.00024 -0.00004 0.00019 2.08333 R17 2.87731 -0.00009 0.00025 -0.00022 0.00003 2.87735 R18 2.12894 -0.00009 -0.00010 -0.00008 -0.00018 2.12876 R19 2.12096 0.00049 0.00033 -0.00036 -0.00002 2.12094 R20 2.81453 -0.00003 -0.00006 0.00016 0.00010 2.81463 R21 2.12938 -0.00007 -0.00016 -0.00013 -0.00029 2.12910 R22 2.12150 0.00020 -0.00016 -0.00001 -0.00017 2.12133 R23 2.60804 -0.00001 0.00002 -0.00001 0.00001 2.60805 R24 2.08299 0.00012 0.00013 0.00015 0.00028 2.08327 R25 2.66498 0.00004 -0.00009 0.00045 0.00036 2.66534 R26 2.08040 -0.00005 -0.00031 0.00018 -0.00013 2.08027 R27 2.08040 -0.00003 -0.00015 0.00006 -0.00009 2.08031 A1 2.35407 -0.00010 -0.00026 -0.00022 -0.00048 2.35360 A2 1.89947 -0.00003 -0.00009 0.00016 0.00007 1.89954 A3 2.02956 0.00013 0.00033 0.00006 0.00040 2.02996 A4 1.87171 0.00006 0.00000 -0.00011 -0.00012 1.87158 A5 2.11297 -0.00002 -0.00198 -0.00047 -0.00243 2.11053 A6 2.22010 0.00001 0.00192 0.00031 0.00222 2.22232 A7 1.87170 0.00006 0.00009 0.00006 0.00016 1.87186 A8 2.21994 0.00006 0.00105 0.00012 0.00117 2.22111 A9 2.11386 -0.00010 -0.00104 -0.00005 -0.00109 2.11278 A10 2.35371 -0.00005 -0.00025 -0.00003 -0.00028 2.35344 A11 1.89963 -0.00008 0.00001 -0.00009 -0.00009 1.89954 A12 2.02973 0.00013 0.00025 0.00011 0.00037 2.03010 A13 1.86725 0.00030 -0.00225 -0.00091 -0.00316 1.86409 A14 1.87119 0.00032 0.00028 0.00074 0.00101 1.87221 A15 1.88227 -0.00001 -0.00001 -0.00001 -0.00002 1.88225 A16 2.10828 0.00008 0.00007 -0.00016 -0.00010 2.10818 A17 2.02561 -0.00002 0.00043 -0.00014 0.00029 2.02591 A18 2.10018 -0.00005 -0.00023 0.00003 -0.00021 2.09997 A19 1.98650 -0.00004 -0.00002 0.00030 0.00028 1.98679 A20 1.87110 -0.00027 0.00030 -0.00017 0.00013 1.87122 A21 1.92130 0.00056 0.00015 0.00052 0.00067 1.92197 A22 1.90171 0.00025 -0.00008 0.00034 0.00026 1.90197 A23 1.92057 -0.00034 0.00000 -0.00070 -0.00071 1.91986 A24 1.85746 -0.00016 -0.00037 -0.00031 -0.00068 1.85678 A25 1.98683 0.00001 -0.00016 0.00002 -0.00015 1.98668 A26 1.90180 0.00022 -0.00007 0.00017 0.00010 1.90190 A27 1.92021 -0.00028 0.00029 -0.00051 -0.00021 1.92000 A28 1.86950 -0.00032 0.00005 0.00042 0.00048 1.86998 A29 1.92603 0.00041 -0.00093 -0.00015 -0.00108 1.92494 A30 1.85391 -0.00004 0.00091 0.00008 0.00098 1.85489 A31 2.10527 0.00008 0.00051 0.00015 0.00066 2.10593 A32 2.02707 -0.00006 0.00013 -0.00013 0.00000 2.02707 A33 2.10028 -0.00002 -0.00037 0.00014 -0.00023 2.10005 A34 2.06764 -0.00007 -0.00013 0.00005 -0.00008 2.06757 A35 2.11347 0.00005 -0.00013 0.00002 -0.00011 2.11336 A36 2.08813 0.00002 0.00044 -0.00018 0.00026 2.08840 A37 2.06793 -0.00005 -0.00001 -0.00001 -0.00002 2.06791 A38 2.11334 0.00003 -0.00016 -0.00001 -0.00017 2.11316 A39 2.08789 0.00002 0.00042 -0.00010 0.00033 2.08821 A40 1.73273 0.00205 0.00285 0.00093 0.00379 1.73652 A41 1.75253 0.00199 -0.00089 -0.00109 -0.00199 1.75054 D1 3.12446 0.00000 0.00043 -0.00056 -0.00012 3.12434 D2 0.36998 -0.00013 0.00004 -0.00001 0.00002 0.37000 D3 -0.00244 0.00005 0.00104 -0.00032 0.00072 -0.00173 D4 -2.75692 -0.00008 0.00065 0.00022 0.00086 -2.75606 D5 0.00314 -0.00003 -0.00069 0.00050 -0.00019 0.00295 D6 -3.12685 0.00001 -0.00020 0.00069 0.00049 -3.12636 D7 0.00078 -0.00005 -0.00094 0.00002 -0.00092 -0.00014 D8 -2.72483 -0.00008 -0.00092 -0.00028 -0.00120 -2.72604 D9 2.72430 0.00008 -0.00169 -0.00080 -0.00248 2.72182 D10 -0.00131 0.00005 -0.00166 -0.00110 -0.00277 -0.00407 D11 -2.41435 -0.00029 -0.00164 -0.00121 -0.00285 -2.41720 D12 1.19700 -0.00045 -0.00139 -0.00040 -0.00178 1.19521 D13 -3.12310 -0.00003 -0.00057 0.00106 0.00050 -3.12260 D14 0.00113 0.00004 0.00055 0.00029 0.00084 0.00197 D15 -0.36698 0.00004 0.00001 0.00139 0.00139 -0.36559 D16 2.75725 0.00011 0.00113 0.00061 0.00172 2.75898 D17 -1.20739 0.00040 -0.00011 0.00085 0.00075 -1.20663 D18 2.40186 0.00032 -0.00042 0.00048 0.00007 2.40193 D19 -0.00266 0.00000 0.00011 -0.00049 -0.00038 -0.00304 D20 3.12521 0.00005 0.00099 -0.00110 -0.00012 3.12509 D21 0.39921 0.00054 0.00252 0.00060 0.00311 0.40232 D22 -0.37908 -0.00068 -0.00035 -0.00154 -0.00189 -0.38097 D23 -0.50749 -0.00001 -0.00099 -0.00072 -0.00171 -0.50920 D24 1.59674 0.00008 -0.00090 -0.00023 -0.00112 1.59562 D25 -2.67295 0.00004 -0.00109 -0.00042 -0.00151 -2.67446 D26 2.96461 -0.00002 -0.00180 0.00016 -0.00164 2.96297 D27 -1.21435 0.00008 -0.00170 0.00065 -0.00105 -1.21540 D28 0.79915 0.00003 -0.00190 0.00046 -0.00144 0.79771 D29 0.54025 0.00000 -0.00005 -0.00017 -0.00022 0.54003 D30 -2.78127 -0.00002 0.00157 -0.00090 0.00067 -2.78060 D31 -2.94588 0.00002 0.00092 -0.00112 -0.00020 -2.94608 D32 0.01578 -0.00001 0.00254 -0.00185 0.00069 0.01647 D33 -0.01474 0.00000 0.00164 0.00139 0.00303 -0.01172 D34 2.07046 -0.00025 0.00155 0.00206 0.00361 2.07407 D35 -2.18679 -0.00033 0.00277 0.00197 0.00473 -2.18206 D36 -2.10171 0.00020 0.00133 0.00117 0.00250 -2.09921 D37 -0.01651 -0.00004 0.00124 0.00184 0.00308 -0.01342 D38 2.00943 -0.00013 0.00246 0.00176 0.00421 2.01364 D39 2.15111 0.00044 0.00182 0.00175 0.00357 2.15468 D40 -2.04687 0.00020 0.00173 0.00242 0.00415 -2.04272 D41 -0.02094 0.00011 0.00295 0.00233 0.00527 -0.01567 D42 0.58511 0.00065 -0.00053 -0.00026 -0.00078 0.58432 D43 -1.61806 0.00055 -0.00060 -0.00051 -0.00112 -1.61918 D44 2.60720 0.00053 -0.00031 -0.00036 -0.00067 2.60653 D45 0.52946 0.00002 -0.00139 -0.00140 -0.00278 0.52667 D46 -2.94728 0.00003 -0.00059 -0.00086 -0.00145 -2.94873 D47 -1.57397 -0.00004 -0.00124 -0.00192 -0.00315 -1.57712 D48 1.23248 -0.00003 -0.00044 -0.00138 -0.00182 1.23066 D49 2.69838 -0.00002 -0.00186 -0.00217 -0.00403 2.69435 D50 -0.77836 -0.00001 -0.00106 -0.00163 -0.00269 -0.78105 D51 1.60565 -0.00062 -0.00038 0.00062 0.00024 1.60590 D52 -0.60108 -0.00073 0.00030 0.00107 0.00137 -0.59971 D53 -2.62171 -0.00054 0.00021 0.00060 0.00081 -2.62090 D54 -0.54338 0.00000 0.00036 0.00061 0.00097 -0.54241 D55 2.77752 0.00003 -0.00081 0.00126 0.00044 2.77796 D56 2.94737 0.00000 -0.00058 0.00009 -0.00048 2.94688 D57 -0.01492 0.00003 -0.00175 0.00075 -0.00100 -0.01592 D58 -0.00301 0.00000 0.00032 0.00019 0.00051 -0.00250 D59 -2.96736 0.00003 -0.00120 0.00089 -0.00032 -2.96768 D60 2.96194 -0.00002 0.00142 -0.00044 0.00098 2.96293 D61 -0.00241 0.00001 -0.00011 0.00027 0.00016 -0.00225 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008503 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-2.028829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118592 4.916138 -0.862165 2 6 0 -1.603091 3.588285 -0.422787 3 6 0 -0.215136 3.692560 -0.334233 4 6 0 0.148741 5.086155 -0.717623 5 1 0 -2.190730 2.680144 -0.573683 6 1 0 0.514113 2.882258 -0.397679 7 8 0 -3.223341 5.371759 -1.108485 8 8 0 1.195970 5.702569 -0.828042 9 8 0 -1.029286 5.795196 -1.027387 10 6 0 -2.399903 3.563627 1.627697 11 6 0 -1.717792 2.288565 1.984630 12 6 0 -0.203578 2.409216 2.089451 13 6 0 0.312632 3.776001 1.799894 14 6 0 -0.453349 4.890569 2.075127 15 6 0 -1.856723 4.780100 1.987506 16 1 0 -3.469138 3.485746 1.370662 17 1 0 -2.128679 1.957999 2.980060 18 1 0 0.112668 2.150337 3.139381 19 1 0 1.404537 3.867190 1.678412 20 1 0 0.008625 5.882818 2.192807 21 1 0 -2.478629 5.686957 2.039671 22 1 0 0.289092 1.656636 1.417857 23 1 0 -1.988881 1.486327 1.248012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490633 0.000000 3 C 2.323574 1.394681 0.000000 4 C 2.278288 2.323674 1.490470 0.000000 5 H 2.255680 1.092158 2.232777 3.358977 0.000000 6 H 3.359100 2.231963 1.091980 2.256773 2.718088 7 O 1.220138 2.505229 3.531072 3.406653 2.932079 8 O 3.406752 3.531172 2.505036 1.220183 4.546370 9 O 1.409478 2.359078 2.358893 1.409411 3.355346 10 C 2.847426 2.200000 2.939218 3.783412 2.381254 11 C 3.894743 2.738263 3.099404 4.314236 2.630964 12 C 4.320182 3.108083 2.742508 3.894842 3.333836 13 C 3.781179 2.940330 2.200000 2.842754 3.619612 14 C 3.376591 3.042601 2.701293 2.863602 3.862727 15 C 2.864909 2.700789 3.044342 3.381313 3.328823 16 H 2.975821 2.590193 3.679398 4.473399 2.462478 17 H 4.849059 3.809651 4.201772 5.352090 3.626904 18 H 5.351686 4.207204 3.814696 4.847351 4.401498 19 H 4.468474 3.679491 2.589321 2.967134 4.405333 20 H 3.846086 3.834559 3.351601 3.020746 4.769460 21 H 3.023977 3.351818 3.838806 3.855737 3.994174 22 H 4.649708 3.271023 2.732957 4.042471 3.341155 23 H 4.029053 2.712679 3.243013 4.625139 2.187354 6 7 8 9 10 6 H 0.000000 7 O 4.546584 0.000000 8 O 2.933308 4.440540 0.000000 9 O 3.356161 2.236013 2.236086 0.000000 10 C 3.613573 3.381432 4.851395 3.729338 0.000000 11 C 3.318022 4.619537 5.296844 4.673623 1.489450 12 C 2.631476 5.303058 4.616999 4.675610 2.523832 13 C 2.380903 4.848527 3.376092 3.724433 2.726280 14 C 3.329274 4.247326 3.436275 3.282627 2.397924 15 C 3.861577 3.435530 4.254080 3.287043 1.379968 16 H 4.399718 3.124681 5.613541 4.127600 1.102450 17 H 4.387223 5.437669 6.291005 5.656180 2.116717 18 H 3.634235 6.288949 5.434367 5.652522 3.255088 19 H 2.464367 5.607832 3.113588 4.118501 3.816869 20 H 3.996186 4.648152 3.250817 3.384462 3.391018 21 H 4.771113 3.250358 4.661191 3.393988 2.164358 22 H 2.202034 5.702782 4.715513 4.984477 3.303232 23 H 3.304830 4.708880 5.677145 4.966348 2.151343 11 12 13 14 15 11 C 0.000000 12 C 1.522626 0.000000 13 C 2.523731 1.489436 0.000000 14 C 2.894379 2.493933 1.380123 0.000000 15 C 2.495407 2.892122 2.397814 1.410439 0.000000 16 H 2.208486 3.512757 3.817103 3.400703 2.157715 17 H 1.126491 2.168593 3.264648 3.496512 3.003893 18 H 2.168673 1.126669 2.115892 2.993640 3.481518 19 H 3.512089 2.209225 1.102420 2.157876 3.400700 20 H 3.992808 3.481612 2.164596 1.100831 2.176617 21 H 3.482954 3.990228 3.391221 2.176522 1.100853 22 H 2.179025 1.122559 2.153651 3.382535 3.832107 23 H 1.122355 2.178773 3.293045 3.825028 3.378351 16 17 18 19 20 16 H 0.000000 17 H 2.592490 0.000000 18 H 4.212009 2.255220 0.000000 19 H 4.898257 4.221719 2.598257 0.000000 20 H 4.303106 4.537846 3.852044 2.505180 0.000000 21 H 2.504798 3.861596 4.520162 4.303607 2.499649 22 H 4.179972 2.894290 1.799586 2.489710 4.305789 23 H 2.490759 1.800558 2.904255 4.167618 4.920549 21 22 23 21 H 0.000000 22 H 4.928531 0.000000 23 H 4.302542 2.290636 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 -1.465341 -1.138124 -0.245920 2 6 0 -0.283724 -0.698060 -1.040974 3 6 0 -0.282069 0.696619 -1.041270 4 6 0 -1.462523 1.140162 -0.246727 5 1 0 0.175869 -1.361046 -1.777204 6 1 0 0.182443 1.357034 -1.776458 7 8 0 -1.944213 -2.218489 0.057771 8 8 0 -1.939351 2.222048 0.054945 9 8 0 -2.151137 0.002076 0.219114 10 6 0 1.317620 -1.364294 0.312477 11 6 0 2.401933 -0.759602 -0.510368 12 6 0 2.405718 0.762986 -0.500206 13 6 0 1.314739 1.361979 0.317958 14 6 0 0.821013 0.701319 1.424531 15 6 0 0.824015 -0.709115 1.422164 16 1 0 1.168810 -2.450365 0.195422 17 1 0 3.381398 -1.131093 -0.096091 18 1 0 3.381499 1.123949 -0.067842 19 1 0 1.162451 2.447880 0.204133 20 1 0 0.282456 1.243532 2.216863 21 1 0 0.289491 -1.256106 2.213975 22 1 0 2.363549 1.154198 -1.551544 23 1 0 2.341358 -1.136286 -1.565887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581164 0.8607180 0.6515080 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8534204363 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523836659546E-01 A.U. after 11 cycles Convg = 0.7430D-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 0.000075835 0.000143185 0.000058076 2 6 0.004278953 0.000158195 -0.010585699 3 6 -0.003079857 -0.000562577 -0.010720464 4 6 0.000016640 0.000077992 -0.000136692 5 1 -0.000077288 0.000044853 -0.000077445 6 1 0.000215844 0.000036859 -0.000119222 7 8 -0.000007995 -0.000065803 -0.000041994 8 8 -0.000031635 -0.000060678 0.000024190 9 8 -0.000012416 -0.000086219 0.000062762 10 6 -0.003907839 0.000016887 0.010458470 11 6 0.000089168 0.000109203 0.000062924 12 6 0.000016070 -0.000128650 0.000084201 13 6 0.002470320 0.000537906 0.010936927 14 6 -0.000001359 -0.000105356 0.000034328 15 6 0.000041284 0.000004374 0.000054637 16 1 -0.000043418 0.000004838 0.000051253 17 1 -0.000018473 -0.000049139 -0.000046016 18 1 0.000006307 -0.000002088 -0.000025316 19 1 0.000028925 -0.000030859 0.000042394 20 1 -0.000049095 0.000009038 -0.000051274 21 1 0.000048861 0.000013450 -0.000055686 22 1 -0.000142119 0.000148255 -0.000079344 23 1 0.000083283 -0.000213665 0.000068990 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936927 RMS 0.002708360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010632454 RMS 0.001364855 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 7 8 9 10 11 12 13 14 15 16 17 DE= -5.66D-06 DEPred=-2.03D-06 R= 2.79D+00 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 3.8044D+00 7.6028D-02 Trust test= 2.79D+00 RLast= 2.53D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00343 0.00559 0.00948 0.01178 0.01223 Eigenvalues --- 0.01726 0.01785 0.01977 0.02041 0.02193 Eigenvalues --- 0.02340 0.02427 0.02947 0.03297 0.03982 Eigenvalues --- 0.04521 0.04828 0.04888 0.05197 0.05711 Eigenvalues --- 0.07208 0.07515 0.07868 0.09111 0.12700 Eigenvalues --- 0.13610 0.14856 0.15134 0.15705 0.16033 Eigenvalues --- 0.16095 0.19548 0.20307 0.20860 0.22410 Eigenvalues --- 0.24777 0.25002 0.25334 0.28407 0.30142 Eigenvalues --- 0.30635 0.31028 0.31079 0.31272 0.32286 Eigenvalues --- 0.33573 0.33683 0.33726 0.34382 0.34945 Eigenvalues --- 0.36040 0.39789 0.42608 0.43160 0.43606 Eigenvalues --- 0.46813 0.52827 0.60979 0.64735 0.97432 Eigenvalues --- 1.076481000.000001000.000001000.000001000.00000 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=-8.50281299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79788 -0.61730 -0.69431 0.47997 0.03376 Iteration 1 RMS(Cart)= 0.00157862 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81689 -0.00001 0.00044 0.00001 0.00045 2.81734 R2 2.30573 -0.00001 -0.00013 0.00012 -0.00001 2.30572 R3 2.66353 -0.00005 -0.00028 -0.00001 -0.00028 2.66325 R4 2.63556 -0.00029 -0.00060 0.00002 -0.00058 2.63499 R5 2.06388 0.00001 -0.00002 0.00010 0.00008 2.06396 R6 4.15740 0.01062 0.00000 0.00000 0.00000 4.15740 R7 2.81658 0.00000 0.00050 -0.00020 0.00031 2.81689 R8 2.06354 0.00006 0.00028 0.00003 0.00030 2.06385 R9 4.15740 0.01063 0.00000 0.00000 0.00000 4.15740 R10 2.30581 -0.00006 -0.00004 -0.00006 -0.00009 2.30572 R11 2.66340 -0.00003 -0.00010 -0.00005 -0.00015 2.66325 R12 4.13350 0.00059 0.00787 0.00137 0.00924 4.14274 R13 4.16124 0.00048 -0.00668 -0.00284 -0.00953 4.15171 R14 2.81465 0.00004 -0.00043 0.00045 0.00001 2.81467 R15 2.60776 -0.00003 -0.00004 -0.00001 -0.00005 2.60771 R16 2.08333 0.00003 0.00010 0.00009 0.00019 2.08352 R17 2.87735 -0.00011 -0.00018 -0.00002 -0.00020 2.87715 R18 2.12876 -0.00002 -0.00018 0.00013 -0.00005 2.12871 R19 2.12094 0.00049 0.00018 0.00009 0.00028 2.12122 R20 2.81463 -0.00008 0.00002 -0.00003 -0.00001 2.81462 R21 2.12910 -0.00002 -0.00021 -0.00005 -0.00026 2.12884 R22 2.12133 0.00029 -0.00015 0.00006 -0.00010 2.12123 R23 2.60805 -0.00011 -0.00010 -0.00016 -0.00026 2.60779 R24 2.08327 0.00002 0.00023 -0.00005 0.00017 2.08344 R25 2.66534 -0.00015 0.00008 -0.00028 -0.00021 2.66514 R26 2.08027 -0.00002 -0.00009 -0.00002 -0.00011 2.08016 R27 2.08031 -0.00002 -0.00010 0.00001 -0.00009 2.08022 A1 2.35360 -0.00005 -0.00056 0.00003 -0.00054 2.35306 A2 1.89954 -0.00003 0.00014 -0.00006 0.00008 1.89961 A3 2.02996 0.00008 0.00041 0.00003 0.00044 2.03041 A4 1.87158 0.00004 -0.00012 0.00006 -0.00006 1.87153 A5 2.11053 0.00010 -0.00190 0.00018 -0.00172 2.10881 A6 2.22232 -0.00009 0.00209 -0.00038 0.00171 2.22403 A7 1.87186 0.00004 0.00009 -0.00010 0.00000 1.87186 A8 2.22111 0.00001 0.00164 -0.00006 0.00158 2.22269 A9 2.11278 -0.00001 -0.00152 -0.00010 -0.00163 2.11115 A10 2.35344 -0.00003 -0.00034 -0.00004 -0.00038 2.35306 A11 1.89954 -0.00004 -0.00007 0.00014 0.00007 1.89961 A12 2.03010 0.00006 0.00041 -0.00010 0.00031 2.03041 A13 1.86409 0.00041 -0.00263 0.00016 -0.00247 1.86162 A14 1.87221 0.00035 -0.00054 -0.00040 -0.00094 1.87127 A15 1.88225 -0.00001 -0.00005 -0.00005 -0.00010 1.88216 A16 2.10818 0.00006 0.00009 0.00007 0.00016 2.10835 A17 2.02591 -0.00003 0.00009 -0.00011 -0.00002 2.02589 A18 2.09997 -0.00003 -0.00037 0.00003 -0.00034 2.09963 A19 1.98679 -0.00008 0.00014 -0.00011 0.00003 1.98682 A20 1.87122 -0.00028 0.00022 0.00003 0.00024 1.87146 A21 1.92197 0.00056 0.00099 0.00006 0.00105 1.92302 A22 1.90197 0.00024 0.00045 0.00005 0.00050 1.90247 A23 1.91986 -0.00032 -0.00093 -0.00012 -0.00106 1.91881 A24 1.85678 -0.00013 -0.00091 0.00012 -0.00079 1.85599 A25 1.98668 -0.00001 -0.00028 0.00004 -0.00025 1.98643 A26 1.90190 0.00023 0.00026 0.00017 0.00043 1.90233 A27 1.92000 -0.00030 -0.00050 -0.00018 -0.00067 1.91932 A28 1.86998 -0.00032 0.00037 0.00011 0.00048 1.87046 A29 1.92494 0.00045 -0.00054 -0.00009 -0.00063 1.92431 A30 1.85489 -0.00006 0.00082 -0.00004 0.00077 1.85566 A31 2.10593 0.00008 0.00057 0.00029 0.00086 2.10679 A32 2.02707 -0.00008 -0.00018 -0.00032 -0.00050 2.02657 A33 2.10005 0.00000 -0.00014 -0.00004 -0.00018 2.09987 A34 2.06757 -0.00002 -0.00020 0.00015 -0.00005 2.06752 A35 2.11336 0.00005 0.00005 0.00011 0.00016 2.11352 A36 2.08840 -0.00004 0.00009 -0.00032 -0.00023 2.08817 A37 2.06791 -0.00004 -0.00013 -0.00001 -0.00014 2.06776 A38 2.11316 0.00005 -0.00007 0.00024 0.00017 2.11333 A39 2.08821 -0.00002 0.00018 -0.00028 -0.00009 2.08812 A40 1.73652 0.00205 0.00224 0.00118 0.00342 1.73994 A41 1.75054 0.00198 -0.00140 -0.00050 -0.00190 1.74863 D1 3.12434 0.00000 -0.00097 -0.00013 -0.00109 3.12325 D2 0.37000 -0.00009 -0.00172 0.00031 -0.00142 0.36859 D3 -0.00173 0.00003 0.00031 -0.00018 0.00013 -0.00159 D4 -2.75606 -0.00006 -0.00045 0.00026 -0.00019 -2.75625 D5 0.00295 -0.00002 0.00014 0.00044 0.00058 0.00353 D6 -3.12636 0.00001 0.00116 0.00040 0.00156 -3.12480 D7 -0.00014 -0.00003 -0.00060 -0.00015 -0.00075 -0.00089 D8 -2.72604 -0.00011 -0.00068 0.00054 -0.00014 -2.72618 D9 2.72182 0.00013 -0.00099 -0.00045 -0.00144 2.72038 D10 -0.00407 0.00005 -0.00107 0.00023 -0.00083 -0.00491 D11 -2.41720 -0.00028 -0.00143 -0.00002 -0.00144 -2.41864 D12 1.19521 -0.00044 -0.00154 0.00037 -0.00117 1.19404 D13 -3.12260 -0.00003 0.00020 0.00073 0.00093 -3.12167 D14 0.00197 0.00002 0.00071 0.00042 0.00113 0.00310 D15 -0.36559 0.00005 0.00115 0.00012 0.00126 -0.36433 D16 2.75898 0.00010 0.00166 -0.00020 0.00146 2.76044 D17 -1.20663 0.00041 0.00069 -0.00011 0.00058 -1.20606 D18 2.40193 0.00031 0.00012 0.00065 0.00077 2.40270 D19 -0.00304 0.00000 -0.00051 -0.00053 -0.00104 -0.00408 D20 3.12509 0.00004 -0.00011 -0.00078 -0.00089 3.12420 D21 0.40232 0.00052 0.00297 -0.00052 0.00245 0.40478 D22 -0.38097 -0.00058 -0.00270 -0.00026 -0.00296 -0.38393 D23 -0.50920 -0.00001 -0.00109 -0.00037 -0.00145 -0.51065 D24 1.59562 0.00006 -0.00029 -0.00035 -0.00064 1.59498 D25 -2.67446 0.00003 -0.00073 -0.00017 -0.00090 -2.67536 D26 2.96297 -0.00001 -0.00040 -0.00035 -0.00075 2.96221 D27 -1.21540 0.00006 0.00040 -0.00033 0.00006 -1.21534 D28 0.79771 0.00003 -0.00005 -0.00015 -0.00020 0.79751 D29 0.54003 0.00002 0.00010 -0.00053 -0.00044 0.53960 D30 -2.78060 -0.00003 0.00000 -0.00089 -0.00089 -2.78149 D31 -2.94608 0.00001 -0.00052 -0.00058 -0.00110 -2.94718 D32 0.01647 -0.00004 -0.00061 -0.00094 -0.00156 0.01492 D33 -0.01172 0.00000 0.00161 0.00116 0.00276 -0.00896 D34 2.07407 -0.00025 0.00207 0.00144 0.00352 2.07758 D35 -2.18206 -0.00036 0.00293 0.00139 0.00432 -2.17775 D36 -2.09921 0.00023 0.00093 0.00116 0.00209 -2.09712 D37 -0.01342 -0.00002 0.00139 0.00145 0.00284 -0.01058 D38 2.01364 -0.00013 0.00225 0.00139 0.00364 2.01727 D39 2.15468 0.00043 0.00230 0.00106 0.00335 2.15802 D40 -2.04272 0.00018 0.00276 0.00134 0.00410 -2.03862 D41 -0.01567 0.00007 0.00362 0.00129 0.00490 -0.01077 D42 0.58432 0.00065 -0.00132 0.00041 -0.00090 0.58342 D43 -1.61918 0.00058 -0.00154 0.00060 -0.00094 -1.62011 D44 2.60653 0.00053 -0.00106 0.00053 -0.00053 2.60600 D45 0.52667 0.00002 -0.00132 -0.00121 -0.00253 0.52414 D46 -2.94873 0.00002 -0.00056 -0.00143 -0.00199 -2.95072 D47 -1.57712 -0.00004 -0.00173 -0.00153 -0.00325 -1.58037 D48 1.23066 -0.00004 -0.00096 -0.00175 -0.00271 1.22795 D49 2.69435 -0.00003 -0.00262 -0.00149 -0.00411 2.69024 D50 -0.78105 -0.00003 -0.00186 -0.00172 -0.00357 -0.78461 D51 1.60590 -0.00061 0.00059 0.00041 0.00101 1.60691 D52 -0.59971 -0.00071 0.00171 0.00056 0.00228 -0.59742 D53 -2.62090 -0.00053 0.00110 0.00050 0.00160 -2.61929 D54 -0.54241 -0.00002 0.00041 0.00029 0.00070 -0.54172 D55 2.77796 0.00002 0.00075 0.00073 0.00147 2.77944 D56 2.94688 -0.00001 -0.00039 0.00057 0.00019 2.94707 D57 -0.01592 0.00004 -0.00005 0.00101 0.00096 -0.01496 D58 -0.00250 0.00000 0.00017 0.00054 0.00071 -0.00179 D59 -2.96768 0.00004 0.00029 0.00084 0.00113 -2.96655 D60 2.96293 -0.00004 -0.00016 0.00015 -0.00001 2.96292 D61 -0.00225 0.00000 -0.00004 0.00045 0.00041 -0.00184 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007514 0.001800 NO RMS Displacement 0.001580 0.001200 NO Predicted change in Energy=-1.973885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117884 4.916863 -0.861529 2 6 0 -1.603271 3.588213 -0.422709 3 6 0 -0.215592 3.691636 -0.333636 4 6 0 0.149323 5.085109 -0.717112 5 1 0 -2.192926 2.681545 -0.574909 6 1 0 0.514608 2.881966 -0.396994 7 8 0 -3.222439 5.372469 -1.108729 8 8 0 1.197215 5.700242 -0.827839 9 8 0 -1.028150 5.795291 -1.026002 10 6 0 -2.399981 3.563248 1.627811 11 6 0 -1.717463 2.288632 1.985586 12 6 0 -0.203242 2.409382 2.088655 13 6 0 0.312010 3.776812 1.800464 14 6 0 -0.454306 4.891099 2.075199 15 6 0 -1.857496 4.780205 1.986927 16 1 0 -3.469405 3.484901 1.371270 17 1 0 -2.127747 1.958621 2.981416 18 1 0 0.114883 2.148301 3.137324 19 1 0 1.404048 3.868443 1.679677 20 1 0 0.007099 5.883618 2.192299 21 1 0 -2.479529 5.687000 2.037631 22 1 0 0.287996 1.658791 1.413881 23 1 0 -1.988219 1.484766 1.250400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490872 0.000000 3 C 2.323482 1.394375 0.000000 4 C 2.278023 2.323565 1.490632 0.000000 5 H 2.254868 1.092202 2.233461 3.359088 0.000000 6 H 3.359555 2.232679 1.092141 2.256047 2.720765 7 O 1.220133 2.505174 3.530877 3.406569 2.930175 8 O 3.406567 3.530937 2.504947 1.220134 4.546379 9 O 1.409329 2.359220 2.359022 1.409331 3.354937 10 C 2.847572 2.200000 2.938590 3.783342 2.381648 11 C 3.895382 2.738948 3.098843 4.313902 2.633739 12 C 4.319364 3.107519 2.740770 3.893089 3.335789 13 C 3.780253 2.940471 2.200000 2.841883 3.621700 14 C 3.375282 3.042561 2.701514 2.863391 3.863677 15 C 2.863596 2.700337 3.043985 3.381142 3.328647 16 H 2.976998 2.590654 3.679231 4.474058 2.462192 17 H 4.849693 3.810343 4.201101 5.351550 3.629644 18 H 5.351730 4.207046 3.812959 4.845896 4.403522 19 H 4.467764 3.680016 2.589966 2.966346 4.407960 20 H 3.843961 3.834115 3.351824 3.020351 4.769782 21 H 3.021428 3.350524 3.837941 3.855093 3.992526 22 H 4.645512 3.266898 2.727613 4.037328 3.340103 23 H 4.031916 2.715137 3.243710 4.626301 2.192245 6 7 8 9 10 6 H 0.000000 7 O 4.546943 0.000000 8 O 2.931597 4.440684 0.000000 9 O 3.356072 2.236185 2.236191 0.000000 10 C 3.613698 3.382065 4.851472 3.729163 0.000000 11 C 3.318264 4.620583 5.296206 4.673487 1.489457 12 C 2.630038 5.302706 4.614865 4.673964 2.523777 13 C 2.381306 4.847871 3.375078 3.722795 2.725861 14 C 3.329738 4.246371 3.436548 3.280901 2.397706 15 C 3.861771 3.434666 4.254485 3.285721 1.379941 16 H 4.400301 3.126388 5.614370 4.128504 1.102550 17 H 4.387285 5.438933 6.290114 5.655843 2.116882 18 H 3.631728 6.289828 5.432333 5.651579 3.256570 19 H 2.465118 5.607288 3.112219 4.116920 3.816605 20 H 3.996489 4.646286 3.251344 3.381865 3.390693 21 H 4.770794 3.248142 4.661495 3.391766 2.164394 22 H 2.196993 5.698957 4.710129 4.979548 3.301204 23 H 3.306088 4.712008 5.677703 4.968336 2.152226 11 12 13 14 15 11 C 0.000000 12 C 1.522521 0.000000 13 C 2.523433 1.489430 0.000000 14 C 2.894207 2.494421 1.379984 0.000000 15 C 2.495505 2.892699 2.397566 1.410330 0.000000 16 H 2.208561 3.512720 3.816873 3.400548 2.157567 17 H 1.126462 2.168854 3.263876 3.495864 3.003895 18 H 2.168798 1.126531 2.116153 2.995835 3.484338 19 H 3.511868 2.208959 1.102511 2.157717 3.400497 20 H 3.992589 3.482140 2.164518 1.100772 2.176330 21 H 3.483154 3.990848 3.390834 2.176326 1.100806 22 H 2.178397 1.122507 2.153145 3.381741 3.830763 23 H 1.122501 2.178011 3.293494 3.825741 3.379272 16 17 18 19 20 16 H 0.000000 17 H 2.592710 0.000000 18 H 4.213379 2.256031 0.000000 19 H 4.898240 4.220844 2.597223 0.000000 20 H 4.302791 4.537166 3.854514 2.505030 0.000000 21 H 2.504622 3.862033 4.523571 4.303190 2.499179 22 H 4.177865 2.895321 1.799957 2.489735 4.305113 23 H 2.491798 1.800118 2.902379 4.168174 4.921216 21 22 23 21 H 0.000000 22 H 4.926939 0.000000 23 H 4.303474 2.288704 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 -1.465277 -1.137722 -0.245715 2 6 0 -0.283680 -0.697911 -1.041388 3 6 0 -0.281412 0.696462 -1.041201 4 6 0 -1.461969 1.140298 -0.246672 5 1 0 0.174137 -1.362354 -1.777476 6 1 0 0.182618 1.358397 -1.775565 7 8 0 -1.944568 -2.218232 0.056778 8 8 0 -1.938482 2.222447 0.054356 9 8 0 -2.150369 0.002480 0.219898 10 6 0 1.318028 -1.364447 0.311484 11 6 0 2.402576 -0.758545 -0.510173 12 6 0 2.404584 0.763941 -0.500187 13 6 0 1.314103 1.361399 0.319752 14 6 0 0.820313 0.699616 1.425451 15 6 0 0.823414 -0.710706 1.421537 16 1 0 1.170154 -2.450678 0.193791 17 1 0 3.382081 -1.129372 -0.095474 18 1 0 3.380696 1.126519 -0.070284 19 1 0 1.161816 2.447536 0.207300 20 1 0 0.281001 1.240674 2.217978 21 1 0 0.287920 -1.258489 2.212077 22 1 0 2.358616 1.154259 -1.551644 23 1 0 2.344241 -1.134354 -1.566286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581032 0.8609560 0.6516742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8759824349 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523864244360E-01 A.U. after 11 cycles Convg = 0.8423D-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 0.000037407 -0.000016840 0.000015682 2 6 0.003961085 0.000221079 -0.010625247 3 6 -0.002703461 -0.000493271 -0.010896399 4 6 -0.000010064 -0.000029010 -0.000017483 5 1 0.000045392 -0.000017956 0.000024108 6 1 0.000053376 0.000038658 -0.000110913 7 8 0.000006868 -0.000006106 -0.000009583 8 8 0.000030557 0.000019412 -0.000001957 9 8 -0.000017411 0.000012349 0.000006876 10 6 -0.004071695 -0.000065044 0.010482526 11 6 0.000030351 -0.000018418 0.000002265 12 6 -0.000025586 -0.000006959 0.000053903 13 6 0.002693180 0.000475450 0.010975519 14 6 0.000070724 -0.000067626 0.000017534 15 6 -0.000075019 -0.000055668 0.000034126 16 1 0.000022743 -0.000012875 0.000032455 17 1 -0.000006714 0.000006961 -0.000001225 18 1 0.000019860 -0.000021253 0.000007089 19 1 -0.000009014 -0.000021378 0.000027523 20 1 -0.000002959 0.000039729 -0.000016628 21 1 0.000006981 0.000026481 -0.000026478 22 1 -0.000055309 0.000052997 -0.000013654 23 1 -0.000001291 -0.000060711 0.000039960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010975519 RMS 0.002717080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010677046 RMS 0.001369019 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.76D-06 DEPred=-1.97D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 3.8044D+00 6.3870D-02 Trust test= 1.40D+00 RLast= 2.13D-02 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00616 0.00959 0.01157 0.01216 Eigenvalues --- 0.01649 0.01729 0.01910 0.02005 0.02169 Eigenvalues --- 0.02335 0.02539 0.02613 0.03231 0.03960 Eigenvalues --- 0.04534 0.04793 0.04833 0.05068 0.05688 Eigenvalues --- 0.07193 0.07539 0.07934 0.09387 0.12185 Eigenvalues --- 0.13525 0.14824 0.15062 0.15710 0.15886 Eigenvalues --- 0.16156 0.19519 0.20321 0.20960 0.22448 Eigenvalues --- 0.24730 0.25002 0.25453 0.28454 0.30232 Eigenvalues --- 0.30628 0.31031 0.31066 0.31193 0.32397 Eigenvalues --- 0.33575 0.33679 0.33761 0.34433 0.35002 Eigenvalues --- 0.37136 0.39198 0.42596 0.43102 0.43594 Eigenvalues --- 0.46927 0.52852 0.61277 0.64571 0.97507 Eigenvalues --- 1.077521000.000001000.000001000.000001000.00000 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=-7.78137662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19275 -0.14069 -0.18500 0.10867 0.02427 Iteration 1 RMS(Cart)= 0.00084891 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81734 -0.00004 0.00006 -0.00005 0.00001 2.81735 R2 2.30572 -0.00001 -0.00001 0.00000 -0.00002 2.30570 R3 2.66325 0.00003 -0.00009 0.00005 -0.00005 2.66320 R4 2.63499 -0.00007 -0.00015 0.00014 -0.00001 2.63497 R5 2.06396 0.00001 0.00000 0.00001 0.00001 2.06398 R6 4.15740 0.01065 0.00000 0.00000 0.00000 4.15740 R7 2.81689 -0.00001 0.00011 0.00004 0.00015 2.81704 R8 2.06385 0.00000 0.00007 -0.00009 -0.00002 2.06383 R9 4.15740 0.01068 0.00000 0.00000 0.00000 4.15740 R10 2.30572 0.00004 -0.00002 0.00005 0.00003 2.30575 R11 2.66325 0.00005 -0.00006 0.00006 0.00001 2.66326 R12 4.14274 0.00054 0.00121 0.00071 0.00192 4.14466 R13 4.15171 0.00055 0.00047 -0.00096 -0.00049 4.15123 R14 2.81467 -0.00004 -0.00002 -0.00002 -0.00004 2.81463 R15 2.60771 -0.00002 -0.00001 -0.00005 -0.00006 2.60765 R16 2.08352 -0.00003 0.00005 -0.00008 -0.00003 2.08348 R17 2.87715 0.00001 -0.00007 -0.00003 -0.00010 2.87705 R18 2.12871 0.00000 -0.00003 -0.00002 -0.00004 2.12866 R19 2.12122 0.00038 0.00005 -0.00010 -0.00005 2.12117 R20 2.81462 -0.00008 0.00001 -0.00001 0.00000 2.81462 R21 2.12884 0.00002 -0.00005 0.00004 -0.00001 2.12882 R22 2.12123 0.00034 -0.00005 0.00004 -0.00002 2.12121 R23 2.60779 -0.00003 -0.00006 -0.00001 -0.00007 2.60772 R24 2.08344 -0.00001 0.00005 -0.00004 0.00002 2.08346 R25 2.66514 0.00006 0.00001 0.00014 0.00015 2.66528 R26 2.08016 0.00003 -0.00001 0.00008 0.00007 2.08022 R27 2.08022 0.00002 -0.00001 0.00004 0.00003 2.08025 A1 2.35306 0.00001 -0.00016 0.00000 -0.00015 2.35291 A2 1.89961 -0.00002 0.00004 0.00004 0.00008 1.89969 A3 2.03041 0.00001 0.00011 -0.00005 0.00007 2.03047 A4 1.87153 0.00003 0.00000 -0.00004 -0.00004 1.87149 A5 2.10881 0.00017 -0.00036 0.00017 -0.00019 2.10862 A6 2.22403 -0.00015 0.00038 -0.00017 0.00021 2.22424 A7 1.87186 0.00003 -0.00003 0.00003 0.00000 1.87186 A8 2.22269 -0.00007 0.00049 -0.00004 0.00045 2.22313 A9 2.11115 0.00009 -0.00062 -0.00005 -0.00067 2.11048 A10 2.35306 0.00002 -0.00012 0.00005 -0.00006 2.35299 A11 1.89961 -0.00004 0.00003 -0.00005 -0.00002 1.89959 A12 2.03041 0.00002 0.00009 0.00000 0.00009 2.03050 A13 1.86162 0.00051 -0.00033 0.00027 -0.00006 1.86155 A14 1.87127 0.00044 -0.00068 -0.00061 -0.00129 1.86998 A15 1.88216 0.00001 -0.00004 0.00002 -0.00002 1.88213 A16 2.10835 -0.00001 0.00006 -0.00011 -0.00004 2.10830 A17 2.02589 -0.00002 -0.00004 -0.00009 -0.00013 2.02576 A18 2.09963 0.00002 -0.00009 0.00008 -0.00002 2.09962 A19 1.98682 -0.00002 0.00003 0.00001 0.00004 1.98686 A20 1.87146 -0.00031 0.00009 -0.00010 -0.00001 1.87145 A21 1.92302 0.00048 0.00030 -0.00009 0.00020 1.92322 A22 1.90247 0.00023 0.00019 0.00005 0.00024 1.90271 A23 1.91881 -0.00029 -0.00035 0.00002 -0.00033 1.91848 A24 1.85599 -0.00009 -0.00026 0.00012 -0.00014 1.85585 A25 1.98643 0.00003 -0.00005 0.00005 0.00000 1.98643 A26 1.90233 0.00022 0.00013 0.00012 0.00025 1.90258 A27 1.91932 -0.00031 -0.00026 -0.00011 -0.00037 1.91896 A28 1.87046 -0.00032 0.00008 0.00016 0.00024 1.87070 A29 1.92431 0.00044 -0.00001 -0.00025 -0.00026 1.92406 A30 1.85566 -0.00006 0.00013 0.00004 0.00018 1.85584 A31 2.10679 -0.00001 0.00014 0.00009 0.00024 2.10703 A32 2.02657 -0.00002 -0.00014 -0.00011 -0.00025 2.02631 A33 2.09987 0.00003 0.00000 0.00007 0.00008 2.09995 A34 2.06752 -0.00001 -0.00002 0.00001 -0.00001 2.06751 A35 2.11352 0.00002 0.00006 0.00002 0.00008 2.11360 A36 2.08817 -0.00002 -0.00009 -0.00006 -0.00015 2.08802 A37 2.06776 0.00000 -0.00003 -0.00001 -0.00004 2.06772 A38 2.11333 0.00002 0.00005 0.00003 0.00008 2.11341 A39 2.08812 -0.00002 -0.00005 -0.00005 -0.00010 2.08802 A40 1.73994 0.00202 0.00028 0.00077 0.00105 1.74099 A41 1.74863 0.00197 -0.00027 -0.00020 -0.00048 1.74815 D1 3.12325 0.00002 -0.00053 -0.00001 -0.00055 3.12270 D2 0.36859 -0.00005 -0.00068 0.00012 -0.00056 0.36803 D3 -0.00159 0.00001 -0.00009 -0.00015 -0.00024 -0.00183 D4 -2.75625 -0.00006 -0.00023 -0.00002 -0.00025 -2.75650 D5 0.00353 -0.00001 0.00030 0.00006 0.00036 0.00389 D6 -3.12480 -0.00002 0.00065 -0.00005 0.00061 -3.12420 D7 -0.00089 0.00000 -0.00015 0.00017 0.00002 -0.00087 D8 -2.72618 -0.00014 0.00046 0.00031 0.00077 -2.72541 D9 2.72038 0.00017 -0.00021 0.00013 -0.00008 2.72030 D10 -0.00491 0.00004 0.00039 0.00027 0.00067 -0.00424 D11 -2.41864 -0.00030 -0.00021 0.00112 0.00091 -2.41773 D12 1.19404 -0.00045 -0.00024 0.00122 0.00098 1.19502 D13 -3.12167 -0.00003 0.00031 -0.00014 0.00017 -3.12150 D14 0.00310 -0.00001 0.00034 -0.00014 0.00020 0.00330 D15 -0.36433 0.00005 0.00005 -0.00027 -0.00022 -0.36455 D16 2.76044 0.00007 0.00009 -0.00027 -0.00019 2.76025 D17 -1.20606 0.00045 0.00016 0.00076 0.00092 -1.20513 D18 2.40270 0.00031 0.00067 0.00091 0.00157 2.40428 D19 -0.00408 0.00001 -0.00039 0.00005 -0.00034 -0.00443 D20 3.12420 0.00003 -0.00037 0.00004 -0.00032 3.12387 D21 0.40478 0.00050 0.00057 -0.00166 -0.00110 0.40368 D22 -0.38393 -0.00049 -0.00098 -0.00139 -0.00237 -0.38630 D23 -0.51065 -0.00002 -0.00003 -0.00086 -0.00089 -0.51154 D24 1.59498 0.00004 0.00028 -0.00086 -0.00057 1.59441 D25 -2.67536 0.00001 0.00017 -0.00082 -0.00064 -2.67600 D26 2.96221 -0.00002 0.00022 -0.00048 -0.00026 2.96195 D27 -1.21534 0.00004 0.00053 -0.00048 0.00006 -1.21528 D28 0.79751 0.00001 0.00042 -0.00044 -0.00001 0.79749 D29 0.53960 0.00002 -0.00014 0.00012 -0.00003 0.53957 D30 -2.78149 -0.00001 -0.00040 -0.00007 -0.00047 -2.78196 D31 -2.94718 0.00001 -0.00039 -0.00031 -0.00070 -2.94788 D32 0.01492 -0.00002 -0.00065 -0.00050 -0.00115 0.01377 D33 -0.00896 0.00000 0.00022 0.00117 0.00139 -0.00756 D34 2.07758 -0.00023 0.00038 0.00149 0.00187 2.07945 D35 -2.17775 -0.00036 0.00047 0.00154 0.00202 -2.17573 D36 -2.09712 0.00025 -0.00004 0.00125 0.00121 -2.09591 D37 -0.01058 0.00001 0.00012 0.00157 0.00169 -0.00889 D38 2.01727 -0.00011 0.00021 0.00162 0.00184 2.01911 D39 2.15802 0.00039 0.00036 0.00107 0.00143 2.15946 D40 -2.03862 0.00015 0.00052 0.00138 0.00191 -2.03672 D41 -0.01077 0.00003 0.00061 0.00144 0.00206 -0.00871 D42 0.58342 0.00072 -0.00035 0.00095 0.00060 0.58402 D43 -1.62011 0.00061 -0.00035 0.00099 0.00064 -1.61947 D44 2.60600 0.00055 -0.00024 0.00086 0.00061 2.60662 D45 0.52414 0.00002 -0.00027 -0.00092 -0.00119 0.52295 D46 -2.95072 0.00002 -0.00027 -0.00072 -0.00099 -2.95171 D47 -1.58037 -0.00005 -0.00046 -0.00121 -0.00167 -1.58204 D48 1.22795 -0.00005 -0.00046 -0.00101 -0.00147 1.22649 D49 2.69024 -0.00002 -0.00066 -0.00122 -0.00188 2.68837 D50 -0.78461 -0.00002 -0.00066 -0.00102 -0.00168 -0.78629 D51 1.60691 -0.00060 0.00037 0.00080 0.00118 1.60809 D52 -0.59742 -0.00074 0.00063 0.00100 0.00163 -0.59579 D53 -2.61929 -0.00054 0.00047 0.00091 0.00138 -2.61791 D54 -0.54172 -0.00002 0.00012 0.00020 0.00032 -0.54139 D55 2.77944 0.00001 0.00042 0.00039 0.00080 2.78024 D56 2.94707 -0.00001 0.00015 0.00002 0.00017 2.94724 D57 -0.01496 0.00002 0.00044 0.00021 0.00065 -0.01431 D58 -0.00179 0.00000 0.00008 0.00021 0.00028 -0.00151 D59 -2.96655 0.00002 0.00032 0.00038 0.00070 -2.96585 D60 2.96292 -0.00002 -0.00020 0.00003 -0.00017 2.96275 D61 -0.00184 0.00000 0.00004 0.00021 0.00025 -0.00159 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002921 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-3.419765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118023 4.916337 -0.861518 2 6 0 -1.602873 3.587889 -0.422694 3 6 0 -0.215268 3.691997 -0.333396 4 6 0 0.149036 5.085757 -0.716717 5 1 0 -2.192244 2.681067 -0.575130 6 1 0 0.515736 2.883105 -0.397291 7 8 0 -3.222768 5.371152 -1.109286 8 8 0 1.196702 5.701321 -0.827347 9 8 0 -1.028781 5.795432 -1.025476 10 6 0 -2.399939 3.563493 1.627694 11 6 0 -1.717791 2.288892 1.986147 12 6 0 -0.203524 2.409039 2.088445 13 6 0 0.312050 3.776463 1.800802 14 6 0 -0.454018 4.890952 2.075224 15 6 0 -1.857288 4.780420 1.986544 16 1 0 -3.469427 3.485209 1.371481 17 1 0 -2.128000 1.959664 2.982242 18 1 0 0.115405 2.146768 3.136565 19 1 0 1.404183 3.867678 1.680468 20 1 0 0.007510 5.883495 2.191957 21 1 0 -2.478971 5.687521 2.036343 22 1 0 0.286697 1.658998 1.412335 23 1 0 -1.988873 1.484504 1.251690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490879 0.000000 3 C 2.323446 1.394368 0.000000 4 C 2.277988 2.323627 1.490711 0.000000 5 H 2.254764 1.092209 2.233573 3.359192 0.000000 6 H 3.359498 2.232907 1.092133 2.255698 2.721324 7 O 1.220125 2.505093 3.530811 3.406556 2.929822 8 O 3.406578 3.531001 2.505002 1.220149 4.546483 9 O 1.409304 2.359274 2.359072 1.409335 3.354956 10 C 2.847076 2.200000 2.938567 3.782965 2.382068 11 C 3.895234 2.739181 3.099445 4.314275 2.634207 12 C 4.319044 3.107039 2.740699 3.893335 3.335212 13 C 3.780545 2.940481 2.200000 2.842310 3.621662 14 C 3.375502 3.042604 2.701100 2.862963 3.863858 15 C 2.863201 2.700239 3.043521 3.380265 3.328912 16 H 2.976693 2.591067 3.679527 4.473879 2.463155 17 H 4.849382 3.810573 4.201544 5.351602 3.630350 18 H 5.351951 4.206856 3.812834 4.846294 4.403112 19 H 4.468480 3.680212 2.590199 2.967424 4.407954 20 H 3.844087 3.833999 3.351075 3.019405 4.769826 21 H 3.020366 3.350055 3.836943 3.853295 3.992590 22 H 4.643635 3.264725 2.726285 4.036643 3.337633 23 H 4.032345 2.716024 3.245181 4.627559 2.193261 6 7 8 9 10 6 H 0.000000 7 O 4.546837 0.000000 8 O 2.931041 4.440745 0.000000 9 O 3.355860 2.236205 2.236267 0.000000 10 C 3.614506 3.381677 4.851120 3.728396 0.000000 11 C 3.320017 4.620280 5.296668 4.673375 1.489437 12 C 2.630772 5.302399 4.615366 4.673887 2.523747 13 C 2.381426 4.848359 3.375627 3.723159 2.725841 14 C 3.329444 4.247078 3.436058 3.280668 2.397715 15 C 3.861828 3.434773 4.253575 3.284653 1.379911 16 H 4.401432 3.125992 5.614157 4.127867 1.102533 17 H 4.389001 5.438507 6.290200 5.655369 2.116842 18 H 3.631886 6.290254 5.432923 5.651947 3.257415 19 H 2.464915 5.608193 3.113588 4.117971 3.816629 20 H 3.995603 4.647085 3.250164 3.381351 3.390665 21 H 4.770283 3.247815 4.659558 3.389607 2.164425 22 H 2.196735 5.696929 4.710060 4.978302 3.300227 23 H 3.308821 4.711978 5.679070 4.969041 2.152336 11 12 13 14 15 11 C 0.000000 12 C 1.522467 0.000000 13 C 2.523386 1.489431 0.000000 14 C 2.894093 2.494557 1.379946 0.000000 15 C 2.495430 2.892882 2.397594 1.410407 0.000000 16 H 2.208442 3.512592 3.816899 3.400597 2.157514 17 H 1.126440 2.168967 3.263496 3.495332 3.003559 18 H 2.168933 1.126524 2.116327 2.996870 3.485712 19 H 3.511798 2.208799 1.102521 2.157737 3.400584 20 H 3.992517 3.482398 2.164562 1.100807 2.176336 21 H 3.483188 3.991093 3.390785 2.176343 1.100819 22 H 2.178073 1.122499 2.152953 3.381361 3.830100 23 H 1.122476 2.177705 3.293760 3.825948 3.379407 16 17 18 19 20 16 H 0.000000 17 H 2.592540 0.000000 18 H 4.214020 2.256477 0.000000 19 H 4.898349 4.220361 2.596671 0.000000 20 H 4.302796 4.536673 3.855782 2.505161 0.000000 21 H 2.504641 3.861972 4.525285 4.303180 2.499042 22 H 4.176743 2.895820 1.800064 2.489767 4.304896 23 H 2.491828 1.799984 2.901609 4.168477 4.921461 21 22 23 21 H 0.000000 22 H 4.926186 0.000000 23 H 4.303630 2.287898 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 -1.465073 -1.137815 -0.245696 2 6 0 -0.283508 -0.697946 -1.041396 3 6 0 -0.281389 0.696421 -1.041229 4 6 0 -1.462032 1.140171 -0.246629 5 1 0 0.174225 -1.362534 -1.777415 6 1 0 0.181837 1.358779 -1.775706 7 8 0 -1.944410 -2.218421 0.056353 8 8 0 -1.938679 2.222320 0.054241 9 8 0 -2.150134 0.002267 0.220185 10 6 0 1.317586 -1.364252 0.312315 11 6 0 2.402756 -0.759172 -0.509089 12 6 0 2.404671 0.763271 -0.500817 13 6 0 1.314605 1.361579 0.319054 14 6 0 0.820311 0.700629 1.424979 15 6 0 0.822755 -0.709773 1.421799 16 1 0 1.169846 -2.450570 0.195413 17 1 0 3.381909 -1.129719 -0.093371 18 1 0 3.381110 1.126660 -0.072364 19 1 0 1.163026 2.447763 0.206006 20 1 0 0.280685 1.242226 2.216972 21 1 0 0.286266 -1.256805 2.212202 22 1 0 2.357430 1.152014 -1.552792 23 1 0 2.345363 -1.135820 -1.564928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581371 0.8609978 0.6516823 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8800251656 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523869663029E-01 A.U. after 10 cycles Convg = 0.9427D-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 0.000031553 -0.000042528 0.000007383 2 6 0.003981846 0.000232544 -0.010624593 3 6 -0.002658117 -0.000446767 -0.010961051 4 6 -0.000014659 -0.000033570 0.000014495 5 1 0.000062061 -0.000022577 0.000050850 6 1 0.000026800 0.000001138 -0.000084352 7 8 -0.000013224 0.000019765 -0.000005165 8 8 -0.000014526 0.000004185 -0.000002152 9 8 0.000008590 0.000016097 -0.000004995 10 6 -0.004099385 -0.000079834 0.010519752 11 6 0.000023295 -0.000038584 0.000003350 12 6 -0.000015489 0.000006432 0.000032609 13 6 0.002716889 0.000463660 0.010997503 14 6 0.000006909 -0.000034263 -0.000007273 15 6 -0.000003342 -0.000024681 0.000021287 16 1 0.000014217 -0.000008312 -0.000003249 17 1 0.000000912 0.000013206 0.000021694 18 1 0.000008846 -0.000012351 -0.000003817 19 1 -0.000012809 -0.000005975 0.000020903 20 1 -0.000003075 0.000012203 -0.000001055 21 1 0.000005826 0.000012152 -0.000006724 22 1 -0.000018070 0.000027322 0.000002445 23 1 -0.000035048 -0.000059264 0.000012156 ------------------------------------------------------------------- Cartesian Forces: Max 0.010997503 RMS 0.002724695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010687392 RMS 0.001369871 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -5.42D-07 DEPred=-3.42D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.75D-03 DXMaxT set to 2.26D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00571 0.00954 0.01114 0.01168 Eigenvalues --- 0.01416 0.01772 0.01854 0.02014 0.02176 Eigenvalues --- 0.02330 0.02439 0.02815 0.03284 0.03890 Eigenvalues --- 0.04530 0.04777 0.04892 0.05250 0.05732 Eigenvalues --- 0.07187 0.07594 0.07999 0.09446 0.11474 Eigenvalues --- 0.13254 0.14386 0.15082 0.15629 0.15741 Eigenvalues --- 0.16247 0.19456 0.20340 0.21083 0.23057 Eigenvalues --- 0.24979 0.25010 0.25462 0.28478 0.30369 Eigenvalues --- 0.30658 0.30918 0.31064 0.31550 0.32553 Eigenvalues --- 0.33602 0.33694 0.33805 0.34505 0.34993 Eigenvalues --- 0.37600 0.38923 0.42770 0.43464 0.43678 Eigenvalues --- 0.47923 0.52869 0.61430 0.64150 0.98118 Eigenvalues --- 1.077251000.000001000.000001000.000001000.00000 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: 19 18 17 16 15 RFO step: Lambda=-7.75505791D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91261 -0.79836 -0.30845 0.25275 -0.05855 Iteration 1 RMS(Cart)= 0.00123959 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81735 -0.00003 -0.00002 -0.00004 -0.00007 2.81729 R2 2.30570 0.00002 0.00000 0.00001 0.00001 2.30572 R3 2.66320 0.00004 -0.00002 -0.00003 -0.00005 2.66315 R4 2.63497 -0.00007 0.00005 0.00001 0.00006 2.63503 R5 2.06398 0.00001 0.00004 0.00000 0.00004 2.06401 R6 4.15740 0.01066 0.00000 0.00000 0.00000 4.15740 R7 2.81704 -0.00004 0.00008 -0.00004 0.00004 2.81707 R8 2.06383 0.00002 -0.00004 0.00009 0.00005 2.06389 R9 4.15740 0.01069 0.00000 0.00000 0.00000 4.15740 R10 2.30575 -0.00001 0.00002 -0.00003 -0.00001 2.30574 R11 2.66326 0.00003 0.00001 -0.00003 -0.00002 2.66324 R12 4.14466 0.00052 0.00120 0.00120 0.00239 4.14705 R13 4.15123 0.00055 0.00021 -0.00047 -0.00027 4.15096 R14 2.81463 -0.00003 0.00004 0.00003 0.00007 2.81470 R15 2.60765 0.00000 -0.00008 0.00003 -0.00005 2.60760 R16 2.08348 -0.00001 -0.00005 0.00002 -0.00002 2.08346 R17 2.87705 0.00005 -0.00011 0.00000 -0.00011 2.87693 R18 2.12866 0.00001 -0.00001 0.00003 0.00002 2.12868 R19 2.12117 0.00039 0.00000 0.00000 0.00000 2.12117 R20 2.81462 -0.00006 -0.00002 0.00009 0.00006 2.81468 R21 2.12882 0.00000 0.00001 -0.00005 -0.00005 2.12878 R22 2.12121 0.00036 0.00002 -0.00002 -0.00001 2.12121 R23 2.60772 -0.00002 -0.00010 0.00000 -0.00010 2.60762 R24 2.08346 -0.00002 -0.00002 0.00002 0.00000 2.08346 R25 2.66528 0.00001 0.00002 0.00001 0.00003 2.66532 R26 2.08022 0.00001 0.00007 -0.00001 0.00005 2.08028 R27 2.08025 0.00001 0.00003 0.00000 0.00003 2.08027 A1 2.35291 0.00004 -0.00010 0.00005 -0.00005 2.35286 A2 1.89969 -0.00004 0.00006 -0.00003 0.00004 1.89973 A3 2.03047 0.00001 0.00003 -0.00002 0.00001 2.03049 A4 1.87149 0.00004 -0.00003 0.00007 0.00004 1.87153 A5 2.10862 0.00016 0.00007 0.00010 0.00017 2.10880 A6 2.22424 -0.00015 -0.00001 -0.00017 -0.00018 2.22406 A7 1.87186 0.00002 -0.00001 -0.00009 -0.00010 1.87176 A8 2.22313 -0.00008 0.00032 0.00001 0.00033 2.22346 A9 2.11048 0.00011 -0.00049 -0.00013 -0.00062 2.10986 A10 2.35299 0.00002 -0.00004 0.00000 -0.00004 2.35296 A11 1.89959 -0.00002 0.00000 0.00007 0.00007 1.89966 A12 2.03050 0.00000 0.00004 -0.00007 -0.00003 2.03047 A13 1.86155 0.00054 0.00014 0.00057 0.00071 1.86227 A14 1.86998 0.00046 -0.00128 -0.00062 -0.00190 1.86808 A15 1.88213 0.00001 -0.00002 -0.00002 -0.00004 1.88209 A16 2.10830 -0.00002 -0.00002 -0.00008 -0.00010 2.10820 A17 2.02576 0.00000 -0.00016 0.00002 -0.00014 2.02562 A18 2.09962 0.00002 -0.00001 0.00009 0.00008 2.09969 A19 1.98686 -0.00002 -0.00002 -0.00006 -0.00008 1.98678 A20 1.87145 -0.00031 -0.00002 -0.00005 -0.00006 1.87139 A21 1.92322 0.00047 0.00016 -0.00006 0.00010 1.92333 A22 1.90271 0.00022 0.00019 -0.00002 0.00017 1.90288 A23 1.91848 -0.00028 -0.00024 0.00014 -0.00010 1.91838 A24 1.85585 -0.00008 -0.00007 0.00005 -0.00002 1.85583 A25 1.98643 0.00003 -0.00001 0.00007 0.00006 1.98649 A26 1.90258 0.00022 0.00024 -0.00006 0.00019 1.90276 A27 1.91896 -0.00031 -0.00033 0.00003 -0.00030 1.91865 A28 1.87070 -0.00033 0.00019 0.00003 0.00022 1.87092 A29 1.92406 0.00045 -0.00016 -0.00006 -0.00023 1.92383 A30 1.85584 -0.00007 0.00009 -0.00001 0.00008 1.85592 A31 2.10703 -0.00002 0.00021 0.00007 0.00028 2.10731 A32 2.02631 0.00000 -0.00027 -0.00005 -0.00032 2.02600 A33 2.09995 0.00002 0.00007 -0.00005 0.00002 2.09997 A34 2.06751 0.00000 0.00000 0.00002 0.00002 2.06752 A35 2.11360 0.00001 0.00010 0.00001 0.00011 2.11371 A36 2.08802 -0.00001 -0.00019 0.00000 -0.00019 2.08783 A37 2.06772 0.00001 -0.00005 0.00000 -0.00005 2.06767 A38 2.11341 0.00001 0.00011 0.00004 0.00016 2.11356 A39 2.08802 -0.00002 -0.00015 -0.00003 -0.00018 2.08784 A40 1.74099 0.00202 0.00084 0.00061 0.00144 1.74243 A41 1.74815 0.00195 -0.00035 -0.00063 -0.00098 1.74717 D1 3.12270 0.00002 -0.00048 0.00001 -0.00047 3.12223 D2 0.36803 -0.00005 -0.00054 0.00005 -0.00049 0.36754 D3 -0.00183 0.00001 -0.00028 0.00001 -0.00027 -0.00210 D4 -2.75650 -0.00006 -0.00034 0.00005 -0.00029 -2.75679 D5 0.00389 -0.00002 0.00035 -0.00005 0.00030 0.00419 D6 -3.12420 -0.00003 0.00051 -0.00005 0.00046 -3.12374 D7 -0.00087 0.00001 0.00010 0.00003 0.00013 -0.00074 D8 -2.72541 -0.00015 0.00070 0.00059 0.00129 -2.72411 D9 2.72030 0.00018 0.00018 0.00008 0.00026 2.72056 D10 -0.00424 0.00003 0.00078 0.00064 0.00142 -0.00282 D11 -2.41773 -0.00030 0.00114 0.00068 0.00182 -2.41591 D12 1.19502 -0.00045 0.00107 0.00065 0.00172 1.19674 D13 -3.12150 -0.00003 0.00012 -0.00007 0.00005 -3.12145 D14 0.00330 -0.00002 0.00011 -0.00006 0.00005 0.00335 D15 -0.36455 0.00006 -0.00021 -0.00055 -0.00076 -0.36531 D16 2.76025 0.00007 -0.00022 -0.00054 -0.00076 2.75949 D17 -1.20513 0.00045 0.00076 0.00030 0.00106 -1.20408 D18 2.40428 0.00031 0.00130 0.00092 0.00221 2.40649 D19 -0.00443 0.00002 -0.00029 0.00007 -0.00022 -0.00465 D20 3.12387 0.00003 -0.00030 0.00008 -0.00022 3.12365 D21 0.40368 0.00050 -0.00129 -0.00117 -0.00246 0.40123 D22 -0.38630 -0.00046 -0.00203 -0.00070 -0.00273 -0.38903 D23 -0.51154 -0.00002 -0.00078 -0.00086 -0.00163 -0.51317 D24 1.59441 0.00003 -0.00056 -0.00095 -0.00151 1.59290 D25 -2.67600 0.00000 -0.00056 -0.00095 -0.00152 -2.67752 D26 2.96195 -0.00002 -0.00017 -0.00095 -0.00113 2.96083 D27 -1.21528 0.00003 0.00005 -0.00105 -0.00101 -1.21629 D28 0.79749 0.00000 0.00004 -0.00105 -0.00101 0.79649 D29 0.53957 0.00002 -0.00001 0.00012 0.00011 0.53968 D30 -2.78196 0.00000 -0.00056 0.00016 -0.00040 -2.78236 D31 -2.94788 0.00002 -0.00066 0.00021 -0.00046 -2.94834 D32 0.01377 0.00000 -0.00122 0.00025 -0.00097 0.01280 D33 -0.00756 0.00001 0.00118 0.00115 0.00233 -0.00523 D34 2.07945 -0.00024 0.00159 0.00120 0.00279 2.08224 D35 -2.17573 -0.00037 0.00165 0.00117 0.00282 -2.17291 D36 -2.09591 0.00026 0.00108 0.00127 0.00234 -2.09357 D37 -0.00889 0.00001 0.00149 0.00131 0.00280 -0.00610 D38 2.01911 -0.00012 0.00155 0.00128 0.00283 2.02194 D39 2.15946 0.00039 0.00118 0.00114 0.00232 2.16178 D40 -2.03672 0.00014 0.00159 0.00119 0.00278 -2.03394 D41 -0.00871 0.00001 0.00165 0.00116 0.00281 -0.00590 D42 0.58402 0.00073 0.00064 0.00085 0.00149 0.58551 D43 -1.61947 0.00063 0.00073 0.00086 0.00159 -1.61788 D44 2.60662 0.00055 0.00066 0.00079 0.00145 2.60807 D45 0.52295 0.00002 -0.00097 -0.00087 -0.00184 0.52111 D46 -2.95171 0.00002 -0.00092 -0.00098 -0.00190 -2.95360 D47 -1.58204 -0.00005 -0.00141 -0.00086 -0.00227 -1.58431 D48 1.22649 -0.00005 -0.00135 -0.00097 -0.00232 1.22416 D49 2.68837 -0.00002 -0.00153 -0.00084 -0.00237 2.68599 D50 -0.78629 -0.00002 -0.00148 -0.00094 -0.00243 -0.78871 D51 1.60809 -0.00061 0.00108 0.00069 0.00177 1.60986 D52 -0.59579 -0.00074 0.00144 0.00063 0.00207 -0.59372 D53 -2.61791 -0.00055 0.00125 0.00063 0.00188 -2.61603 D54 -0.54139 -0.00002 0.00021 0.00013 0.00033 -0.54106 D55 2.78024 0.00000 0.00078 -0.00005 0.00073 2.78097 D56 2.94724 -0.00001 0.00021 0.00024 0.00045 2.94769 D57 -0.01431 0.00000 0.00078 0.00006 0.00084 -0.01347 D58 -0.00151 0.00000 0.00027 0.00027 0.00054 -0.00097 D59 -2.96585 0.00002 0.00079 0.00022 0.00101 -2.96484 D60 2.96275 -0.00001 -0.00026 0.00045 0.00019 2.96294 D61 -0.00159 0.00000 0.00026 0.00040 0.00066 -0.00093 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004227 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-3.304658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118160 4.915635 -0.861515 2 6 0 -1.602160 3.587570 -0.422648 3 6 0 -0.214597 3.692565 -0.333231 4 6 0 0.148693 5.086657 -0.716383 5 1 0 -2.190792 2.680235 -0.575023 6 1 0 0.517275 2.884501 -0.398126 7 8 0 -3.223183 5.369541 -1.109746 8 8 0 1.195928 5.702961 -0.826921 9 8 0 -1.029581 5.795584 -1.025066 10 6 0 -2.399927 3.563786 1.627476 11 6 0 -1.718333 2.289156 1.987042 12 6 0 -0.203969 2.408529 2.087941 13 6 0 0.312018 3.776020 1.801180 14 6 0 -0.453769 4.890699 2.075350 15 6 0 -1.857057 4.780669 1.986040 16 1 0 -3.469387 3.485582 1.371174 17 1 0 -2.128105 1.961481 2.983839 18 1 0 0.116132 2.144627 3.135267 19 1 0 1.404285 3.866787 1.681759 20 1 0 0.007898 5.883215 2.192039 21 1 0 -2.478232 5.688196 2.034704 22 1 0 0.284935 1.659197 1.410098 23 1 0 -1.990381 1.483961 1.253830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490844 0.000000 3 C 2.323475 1.394399 0.000000 4 C 2.277923 2.323581 1.490731 0.000000 5 H 2.254853 1.092228 2.233522 3.359172 0.000000 6 H 3.359428 2.233140 1.092161 2.255356 2.721515 7 O 1.220133 2.505042 3.530837 3.406509 2.929867 8 O 3.406503 3.530951 2.504996 1.220144 4.546449 9 O 1.409277 2.359253 2.359136 1.409323 3.355047 10 C 2.846395 2.200001 2.938813 3.782628 2.382310 11 C 3.895193 2.739704 3.100716 4.315125 2.634452 12 C 4.318448 3.106144 2.740608 3.893709 3.333566 13 C 3.780797 2.940238 2.199999 2.842986 3.620931 14 C 3.375795 3.042522 2.700739 2.862714 3.863661 15 C 2.862684 2.700043 3.043133 3.379312 3.329000 16 H 2.975863 2.591280 3.679876 4.473459 2.463954 17 H 4.849110 3.811160 4.202513 5.351839 3.631258 18 H 5.352085 4.206349 3.812607 4.846835 4.401708 19 H 4.469446 3.680381 2.590621 2.969121 4.407443 20 H 3.844545 3.833909 3.350439 3.018816 4.769691 21 H 3.019037 3.349434 3.835844 3.851112 3.992633 22 H 4.641064 3.261703 2.724576 4.035835 3.333534 23 H 4.033286 2.717805 3.248092 4.629989 2.194525 6 7 8 9 10 6 H 0.000000 7 O 4.546741 0.000000 8 O 2.930555 4.440687 0.000000 9 O 3.355625 2.236196 2.236232 0.000000 10 C 3.615876 3.380959 4.850805 3.727566 0.000000 11 C 3.322860 4.619896 5.297675 4.673564 1.489476 12 C 2.631970 5.301739 4.616212 4.673819 2.523663 13 C 2.381991 4.848756 3.376583 3.723733 2.725777 14 C 3.329541 4.247797 3.435760 3.280694 2.397671 15 C 3.862273 3.434670 4.252539 3.283523 1.379885 16 H 4.402862 3.124880 5.613694 4.126830 1.102520 17 H 4.391775 5.437969 6.290450 5.654946 2.116835 18 H 3.632244 6.290567 5.433842 5.652479 3.258527 19 H 2.465278 5.609299 3.115834 4.119571 3.816647 20 H 3.995085 4.648175 3.249312 3.381391 3.390591 21 H 4.769950 3.247161 4.657098 3.387080 2.164506 22 H 2.196594 5.694133 4.710222 4.976713 3.298969 23 H 3.313428 4.712114 5.681730 4.970573 2.152443 11 12 13 14 15 11 C 0.000000 12 C 1.522408 0.000000 13 C 2.523416 1.489465 0.000000 14 C 2.893950 2.494740 1.379894 0.000000 15 C 2.495372 2.893117 2.397577 1.410425 0.000000 16 H 2.208375 3.512371 3.816841 3.400613 2.157526 17 H 1.126450 2.169051 3.262734 3.494149 3.002814 18 H 2.169002 1.126500 2.116508 2.998187 3.487537 19 H 3.511817 2.208615 1.102519 2.157702 3.400606 20 H 3.992387 3.482695 2.164608 1.100836 2.176258 21 H 3.483273 3.991405 3.390640 2.176259 1.100833 22 H 2.177795 1.122496 2.152816 3.380954 3.829285 23 H 1.122474 2.177575 3.294566 3.826479 3.379673 16 17 18 19 20 16 H 0.000000 17 H 2.592800 0.000000 18 H 4.214989 2.256783 0.000000 19 H 4.898414 4.219406 2.595739 0.000000 20 H 4.302787 4.535356 3.857257 2.505247 0.000000 21 H 2.504829 3.861587 4.527565 4.303027 2.498726 22 H 4.175180 2.896687 1.800096 2.490020 4.304707 23 H 2.491528 1.799979 2.900634 4.169501 4.922072 21 22 23 21 H 0.000000 22 H 4.925246 0.000000 23 H 4.303877 2.287398 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 -1.464568 -1.138116 -0.245795 2 6 0 -0.283168 -0.697729 -1.041390 3 6 0 -0.281613 0.696669 -1.041231 4 6 0 -1.462439 1.139807 -0.246524 5 1 0 0.175049 -1.361994 -1.777428 6 1 0 0.180340 1.359516 -1.776112 7 8 0 -1.943641 -2.218962 0.055842 8 8 0 -1.939584 2.221724 0.054373 9 8 0 -2.149974 0.001608 0.220371 10 6 0 1.317252 -1.363849 0.313211 11 6 0 2.403337 -0.759632 -0.507691 12 6 0 2.404559 0.762763 -0.501748 13 6 0 1.315016 1.361922 0.318258 14 6 0 0.820347 0.701829 1.424463 15 6 0 0.822081 -0.708593 1.422050 16 1 0 1.169477 -2.450212 0.196898 17 1 0 3.382034 -1.129288 -0.090083 18 1 0 3.381355 1.127447 -0.075276 19 1 0 1.164365 2.448193 0.204814 20 1 0 0.280595 1.243962 2.216043 21 1 0 0.284406 -1.254758 2.212267 22 1 0 2.355602 1.149555 -1.554360 23 1 0 2.347544 -1.137812 -1.563066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582172 0.8610009 0.6516765 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8827504100 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523874782438E-01 A.U. after 10 cycles Convg = 0.9430D-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 -0.000005839 -0.000046411 -0.000004754 2 6 0.004011575 0.000170715 -0.010601469 3 6 -0.002645195 -0.000424439 -0.011005576 4 6 -0.000000151 -0.000015487 0.000036455 5 1 0.000061282 -0.000005623 0.000059587 6 1 -0.000010363 -0.000011544 -0.000031285 7 8 -0.000011878 0.000023272 0.000003700 8 8 -0.000001272 0.000011198 -0.000004489 9 8 0.000012406 0.000021155 -0.000015195 10 6 -0.004124149 -0.000132411 0.010543319 11 6 -0.000010572 -0.000004524 -0.000007470 12 6 0.000004111 0.000017168 0.000001654 13 6 0.002747239 0.000399560 0.011006347 14 6 -0.000027686 0.000021419 -0.000014528 15 6 0.000025129 0.000008102 0.000002732 16 1 0.000007845 0.000001849 -0.000025451 17 1 0.000008771 0.000017083 0.000018707 18 1 0.000002224 -0.000002672 -0.000001049 19 1 -0.000009684 0.000006464 -0.000001726 20 1 0.000006049 -0.000010628 0.000010977 21 1 -0.000006889 -0.000006417 0.000013969 22 1 0.000013353 0.000009937 0.000011377 23 1 -0.000046306 -0.000047768 0.000004168 ------------------------------------------------------------------- Cartesian Forces: Max 0.011006347 RMS 0.002728993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010671302 RMS 0.001368547 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -5.12D-07 DEPred=-3.30D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.31D-02 DXMaxT set to 2.26D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00542 0.00899 0.01108 0.01173 Eigenvalues --- 0.01434 0.01767 0.01880 0.02022 0.02184 Eigenvalues --- 0.02318 0.02375 0.03004 0.03354 0.03886 Eigenvalues --- 0.04531 0.04755 0.04842 0.05420 0.05867 Eigenvalues --- 0.07174 0.07601 0.07903 0.09224 0.11282 Eigenvalues --- 0.12884 0.14071 0.15205 0.15466 0.15731 Eigenvalues --- 0.16303 0.19377 0.20348 0.21195 0.22721 Eigenvalues --- 0.24894 0.25003 0.25379 0.28486 0.30224 Eigenvalues --- 0.30653 0.30989 0.31135 0.31604 0.32900 Eigenvalues --- 0.33606 0.33692 0.33998 0.34465 0.34944 Eigenvalues --- 0.37019 0.39357 0.42748 0.43428 0.43707 Eigenvalues --- 0.47980 0.52886 0.61160 0.65079 0.98114 Eigenvalues --- 1.077961000.000001000.000001000.000001000.00000 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: 20 19 18 17 16 RFO step: Lambda=-7.70030588D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17274 -1.43964 0.02368 0.34434 -0.10111 Iteration 1 RMS(Cart)= 0.00173532 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81729 -0.00002 -0.00013 0.00000 -0.00014 2.81715 R2 2.30572 0.00002 0.00001 0.00001 0.00002 2.30574 R3 2.66315 0.00006 0.00000 0.00005 0.00005 2.66320 R4 2.63503 -0.00007 0.00015 0.00000 0.00015 2.63518 R5 2.06401 -0.00001 0.00001 -0.00002 -0.00001 2.06401 R6 4.15740 0.01065 0.00000 0.00000 0.00000 4.15740 R7 2.81707 -0.00002 -0.00003 0.00003 0.00000 2.81707 R8 2.06389 0.00001 0.00002 -0.00004 -0.00002 2.06387 R9 4.15740 0.01067 0.00000 0.00000 0.00000 4.15740 R10 2.30574 0.00000 0.00000 0.00001 0.00002 2.30575 R11 2.66324 0.00004 0.00000 0.00002 0.00003 2.66326 R12 4.14705 0.00051 0.00112 0.00139 0.00251 4.14956 R13 4.15096 0.00053 0.00061 -0.00041 0.00020 4.15116 R14 2.81470 -0.00005 0.00005 0.00001 0.00007 2.81477 R15 2.60760 0.00003 -0.00002 0.00000 -0.00002 2.60758 R16 2.08346 0.00000 -0.00005 0.00000 -0.00004 2.08342 R17 2.87693 0.00008 -0.00005 0.00008 0.00003 2.87696 R18 2.12868 0.00001 0.00003 0.00002 0.00005 2.12873 R19 2.12117 0.00039 -0.00006 0.00006 0.00000 2.12117 R20 2.81468 -0.00007 0.00009 -0.00013 -0.00004 2.81464 R21 2.12878 0.00000 -0.00002 0.00002 0.00000 2.12878 R22 2.12121 0.00036 0.00000 0.00003 0.00003 2.12124 R23 2.60762 0.00002 -0.00003 0.00002 -0.00001 2.60761 R24 2.08346 -0.00001 -0.00002 -0.00002 -0.00004 2.08342 R25 2.66532 0.00002 0.00009 -0.00011 -0.00002 2.66530 R26 2.08028 -0.00001 0.00006 -0.00003 0.00002 2.08030 R27 2.08027 0.00000 0.00004 -0.00002 0.00002 2.08029 A1 2.35286 0.00004 0.00007 0.00001 0.00007 2.35293 A2 1.89973 -0.00005 0.00001 -0.00001 0.00000 1.89973 A3 2.03049 0.00001 -0.00007 0.00000 -0.00007 2.03041 A4 1.87153 0.00004 0.00006 -0.00002 0.00004 1.87156 A5 2.10880 0.00014 0.00042 0.00014 0.00056 2.10936 A6 2.22406 -0.00013 -0.00046 -0.00005 -0.00051 2.22355 A7 1.87176 0.00003 -0.00011 0.00006 -0.00005 1.87171 A8 2.22346 -0.00010 0.00000 -0.00005 -0.00004 2.22342 A9 2.10986 0.00013 -0.00026 0.00010 -0.00017 2.10970 A10 2.35296 0.00003 0.00004 0.00003 0.00007 2.35302 A11 1.89966 -0.00004 0.00006 -0.00006 0.00000 1.89966 A12 2.03047 0.00001 -0.00010 0.00003 -0.00007 2.03040 A13 1.86227 0.00054 0.00113 0.00036 0.00149 1.86376 A14 1.86808 0.00049 -0.00155 -0.00027 -0.00182 1.86626 A15 1.88209 0.00001 -0.00002 0.00003 0.00001 1.88210 A16 2.10820 -0.00003 -0.00015 -0.00017 -0.00032 2.10788 A17 2.02562 0.00001 -0.00009 0.00011 0.00002 2.02564 A18 2.09969 0.00002 0.00016 -0.00003 0.00012 2.09982 A19 1.98678 0.00000 -0.00008 -0.00002 -0.00011 1.98667 A20 1.87139 -0.00032 -0.00012 -0.00010 -0.00021 1.87118 A21 1.92333 0.00046 -0.00012 0.00020 0.00008 1.92340 A22 1.90288 0.00022 0.00004 -0.00006 -0.00002 1.90286 A23 1.91838 -0.00029 0.00015 0.00006 0.00021 1.91859 A24 1.85583 -0.00008 0.00014 -0.00009 0.00005 1.85588 A25 1.98649 0.00002 0.00012 -0.00005 0.00006 1.98655 A26 1.90276 0.00022 0.00006 0.00004 0.00009 1.90286 A27 1.91865 -0.00030 -0.00012 0.00012 0.00001 1.91866 A28 1.87092 -0.00033 0.00013 -0.00003 0.00010 1.87102 A29 1.92383 0.00045 -0.00015 -0.00010 -0.00025 1.92358 A30 1.85592 -0.00007 -0.00004 0.00003 -0.00001 1.85591 A31 2.10731 -0.00004 0.00012 0.00007 0.00019 2.10751 A32 2.02600 0.00002 -0.00018 0.00000 -0.00019 2.02581 A33 2.09997 0.00002 0.00003 0.00000 0.00002 2.09999 A34 2.06752 0.00001 0.00003 0.00001 0.00004 2.06756 A35 2.11371 -0.00001 0.00006 -0.00005 0.00001 2.11373 A36 2.08783 0.00000 -0.00010 0.00002 -0.00008 2.08775 A37 2.06767 0.00002 -0.00002 -0.00004 -0.00006 2.06761 A38 2.11356 -0.00001 0.00010 -0.00001 0.00010 2.11366 A39 2.08784 0.00000 -0.00013 0.00007 -0.00006 2.08778 A40 1.74243 0.00199 0.00096 0.00033 0.00128 1.74372 A41 1.74717 0.00194 -0.00076 -0.00064 -0.00141 1.74576 D1 3.12223 0.00003 -0.00015 0.00000 -0.00015 3.12208 D2 0.36754 -0.00005 -0.00008 -0.00013 -0.00020 0.36734 D3 -0.00210 0.00001 -0.00022 -0.00011 -0.00033 -0.00243 D4 -2.75679 -0.00007 -0.00014 -0.00024 -0.00038 -2.75718 D5 0.00419 -0.00002 0.00010 -0.00002 0.00008 0.00427 D6 -3.12374 -0.00004 0.00005 -0.00011 -0.00006 -3.12380 D7 -0.00074 0.00001 0.00024 0.00019 0.00043 -0.00031 D8 -2.72411 -0.00016 0.00123 -0.00011 0.00112 -2.72300 D9 2.72056 0.00018 0.00042 0.00038 0.00081 2.72137 D10 -0.00282 0.00001 0.00141 0.00008 0.00150 -0.00132 D11 -2.41591 -0.00029 0.00196 0.00119 0.00315 -2.41276 D12 1.19674 -0.00045 0.00186 0.00101 0.00288 1.19962 D13 -3.12145 -0.00003 -0.00017 -0.00017 -0.00033 -3.12179 D14 0.00335 -0.00002 -0.00018 -0.00021 -0.00039 0.00296 D15 -0.36531 0.00006 -0.00101 0.00007 -0.00094 -0.36625 D16 2.75949 0.00007 -0.00102 0.00003 -0.00099 2.75850 D17 -1.20408 0.00046 0.00093 0.00077 0.00170 -1.20238 D18 2.40649 0.00030 0.00199 0.00045 0.00244 2.40893 D19 -0.00465 0.00003 0.00004 0.00014 0.00018 -0.00447 D20 3.12365 0.00003 0.00003 0.00011 0.00014 3.12379 D21 0.40123 0.00049 -0.00287 -0.00147 -0.00434 0.39689 D22 -0.38903 -0.00047 -0.00204 -0.00107 -0.00311 -0.39214 D23 -0.51317 -0.00002 -0.00150 -0.00097 -0.00247 -0.51564 D24 1.59290 0.00003 -0.00158 -0.00113 -0.00271 1.59019 D25 -2.67752 0.00000 -0.00154 -0.00119 -0.00273 -2.68024 D26 2.96083 -0.00002 -0.00124 -0.00066 -0.00190 2.95893 D27 -1.21629 0.00003 -0.00132 -0.00082 -0.00213 -1.21842 D28 0.79649 -0.00001 -0.00128 -0.00088 -0.00216 0.79433 D29 0.53968 0.00002 0.00022 0.00032 0.00054 0.54023 D30 -2.78236 0.00002 -0.00006 0.00048 0.00042 -2.78195 D31 -2.94834 0.00002 -0.00010 0.00003 -0.00008 -2.94842 D32 0.01280 0.00002 -0.00039 0.00018 -0.00020 0.01260 D33 -0.00523 0.00000 0.00200 0.00102 0.00301 -0.00222 D34 2.08224 -0.00025 0.00228 0.00097 0.00325 2.08549 D35 -2.17291 -0.00038 0.00219 0.00110 0.00329 -2.16962 D36 -2.09357 0.00026 0.00217 0.00120 0.00337 -2.09020 D37 -0.00610 0.00001 0.00245 0.00115 0.00360 -0.00249 D38 2.02194 -0.00012 0.00237 0.00128 0.00365 2.02559 D39 2.16178 0.00039 0.00189 0.00131 0.00320 2.16498 D40 -2.03394 0.00014 0.00217 0.00127 0.00344 -2.03050 D41 -0.00590 0.00001 0.00209 0.00139 0.00348 -0.00242 D42 0.58551 0.00075 0.00172 0.00092 0.00264 0.58815 D43 -1.61788 0.00062 0.00181 0.00076 0.00257 -1.61531 D44 2.60807 0.00056 0.00160 0.00086 0.00246 2.61053 D45 0.52111 0.00002 -0.00151 -0.00055 -0.00206 0.51905 D46 -2.95360 0.00002 -0.00162 -0.00035 -0.00197 -2.95557 D47 -1.58431 -0.00004 -0.00174 -0.00054 -0.00229 -1.58660 D48 1.22416 -0.00004 -0.00186 -0.00034 -0.00220 1.22196 D49 2.68599 -0.00001 -0.00169 -0.00051 -0.00220 2.68379 D50 -0.78871 -0.00001 -0.00180 -0.00031 -0.00211 -0.79083 D51 1.60986 -0.00061 0.00154 0.00064 0.00218 1.61204 D52 -0.59372 -0.00075 0.00158 0.00070 0.00228 -0.59144 D53 -2.61603 -0.00055 0.00153 0.00077 0.00229 -2.61374 D54 -0.54106 -0.00002 0.00023 -0.00013 0.00011 -0.54095 D55 2.78097 -0.00001 0.00032 -0.00002 0.00031 2.78127 D56 2.94769 -0.00002 0.00039 -0.00034 0.00005 2.94774 D57 -0.01347 -0.00001 0.00048 -0.00023 0.00025 -0.01321 D58 -0.00097 0.00000 0.00044 0.00020 0.00064 -0.00033 D59 -2.96484 0.00001 0.00069 0.00006 0.00075 -2.96409 D60 2.96294 -0.00001 0.00037 0.00009 0.00045 2.96339 D61 -0.00093 0.00000 0.00062 -0.00006 0.00056 -0.00037 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005620 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-1.875203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118493 4.914365 -0.861767 2 6 0 -1.601074 3.586969 -0.422791 3 6 0 -0.213553 3.693468 -0.333272 4 6 0 0.148147 5.088110 -0.715927 5 1 0 -2.188265 2.678649 -0.574832 6 1 0 0.519206 2.886288 -0.399020 7 8 0 -3.223965 5.367072 -1.110247 8 8 0 1.194623 5.705809 -0.825964 9 8 0 -1.030900 5.795651 -1.024899 10 6 0 -2.399892 3.564344 1.626936 11 6 0 -1.719202 2.289634 1.988074 12 6 0 -0.204612 2.407815 2.087184 13 6 0 0.312060 3.775238 1.801451 14 6 0 -0.453282 4.890216 2.075616 15 6 0 -1.856572 4.781013 1.985506 16 1 0 -3.469218 3.486517 1.370061 17 1 0 -2.128253 1.964455 2.986012 18 1 0 0.116765 2.142184 3.133684 19 1 0 1.404425 3.865436 1.682712 20 1 0 0.008821 5.882490 2.192751 21 1 0 -2.477170 5.688982 2.033472 22 1 0 0.282907 1.659155 1.407577 23 1 0 -1.992975 1.483293 1.256764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490772 0.000000 3 C 2.323509 1.394479 0.000000 4 C 2.277963 2.323602 1.490731 0.000000 5 H 2.255132 1.092225 2.233315 3.359201 0.000000 6 H 3.359268 2.233183 1.092152 2.255246 2.721107 7 O 1.220145 2.505023 3.530896 3.406530 2.930351 8 O 3.406524 3.530999 2.505040 1.220152 4.546504 9 O 1.409304 2.359218 2.359148 1.409337 3.355258 10 C 2.845239 2.200001 2.939246 3.781980 2.382651 11 C 3.894899 2.740311 3.102640 4.316258 2.634358 12 C 4.317644 3.104913 2.740729 3.894336 3.330850 13 C 3.781259 2.939860 2.199999 2.843886 3.619510 14 C 3.376645 3.042682 2.700448 2.862445 3.863427 15 C 2.862403 2.700170 3.042861 3.378010 3.329457 16 H 2.973931 2.591210 3.680153 4.472335 2.464974 17 H 4.848450 3.811877 4.203952 5.351969 3.632256 18 H 5.352102 4.205578 3.812529 4.847574 4.399324 19 H 4.470523 3.680178 2.590679 2.970966 4.405950 20 H 3.846142 3.834350 3.349935 3.018420 4.769832 21 H 3.018459 3.349512 3.835039 3.848706 3.993597 22 H 4.638215 3.258236 2.723134 4.035488 3.328064 23 H 4.034376 2.720285 3.252604 4.633641 2.195851 6 7 8 9 10 6 H 0.000000 7 O 4.546588 0.000000 8 O 2.930558 4.440662 0.000000 9 O 3.355435 2.236180 2.236202 0.000000 10 C 3.617373 3.379511 4.850065 3.726272 0.000000 11 C 3.326361 4.618932 5.299004 4.673748 1.489511 12 C 2.633260 5.300685 4.617473 4.673890 2.523617 13 C 2.382270 4.849267 3.377770 3.724763 2.725731 14 C 3.329456 4.248976 3.435105 3.281257 2.397611 15 C 3.862676 3.434664 4.250812 3.282341 1.379874 16 H 4.404253 3.122269 5.612415 4.124722 1.102498 17 H 4.395140 5.436702 6.290501 5.654172 2.116724 18 H 3.632581 6.290574 5.435073 5.653209 3.259814 19 H 2.464944 5.610484 3.118405 4.121613 3.816621 20 H 3.994371 4.650414 3.248074 3.382577 3.390552 21 H 4.769736 3.247198 4.653894 3.384776 2.164563 22 H 2.196699 5.690891 4.711194 4.975302 3.297768 23 H 3.319800 4.711881 5.685788 4.972727 2.152529 11 12 13 14 15 11 C 0.000000 12 C 1.522423 0.000000 13 C 2.523464 1.489443 0.000000 14 C 2.893656 2.494852 1.379887 0.000000 15 C 2.495164 2.893333 2.397586 1.410414 0.000000 16 H 2.208399 3.512195 3.816742 3.400596 2.157573 17 H 1.126475 2.169068 3.261480 3.492052 3.001303 18 H 2.169087 1.126501 2.116566 2.999357 3.489382 19 H 3.511900 2.208452 1.102496 2.157689 3.400598 20 H 3.992063 3.482825 2.164620 1.100848 2.176210 21 H 3.483123 3.991675 3.390583 2.176219 1.100841 22 H 2.177825 1.122512 2.152625 3.380533 3.828494 23 H 1.122476 2.177746 3.295889 3.827310 3.380034 16 17 18 19 20 16 H 0.000000 17 H 2.593484 0.000000 18 H 4.216262 2.256878 0.000000 19 H 4.898340 4.218073 2.594800 0.000000 20 H 4.302820 4.532918 3.858354 2.505267 0.000000 21 H 2.505020 3.860204 4.529762 4.302922 2.498593 22 H 4.173620 2.897993 1.800102 2.490216 4.304438 23 H 2.490991 1.800032 2.899649 4.171135 4.923027 21 22 23 21 H 0.000000 22 H 4.924356 0.000000 23 H 4.304131 2.287643 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 -1.463911 -1.138620 -0.246050 2 6 0 -0.282776 -0.697485 -1.041487 3 6 0 -0.282130 0.696993 -1.041418 4 6 0 -1.463016 1.139343 -0.246362 5 1 0 0.176420 -1.361053 -1.777538 6 1 0 0.178668 1.360053 -1.776818 7 8 0 -1.942425 -2.219747 0.055520 8 8 0 -1.940718 2.220915 0.054927 9 8 0 -2.149920 0.000675 0.220359 10 6 0 1.316470 -1.363272 0.314663 11 6 0 2.403897 -0.760610 -0.505668 12 6 0 2.404456 0.761811 -0.503229 13 6 0 1.315645 1.362458 0.316621 14 6 0 0.820677 0.703862 1.423575 15 6 0 0.821301 -0.706551 1.422624 16 1 0 1.168050 -2.449623 0.199274 17 1 0 3.381855 -1.128867 -0.085035 18 1 0 3.381653 1.128003 -0.078972 19 1 0 1.165870 2.448715 0.202120 20 1 0 0.281322 1.247171 2.214637 21 1 0 0.282732 -1.251421 2.213138 22 1 0 2.353817 1.146170 -1.556669 23 1 0 2.350428 -1.141468 -1.560201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582621 0.8610090 0.6516718 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8834009496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523879132734E-01 A.U. after 11 cycles Convg = 0.6686D-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 -0.000021222 -0.000013115 -0.000005861 2 6 0.004094236 0.000126229 -0.010565369 3 6 -0.002693725 -0.000411726 -0.010987420 4 6 0.000000330 0.000008159 0.000018100 5 1 0.000033372 0.000016146 0.000053036 6 1 -0.000006014 -0.000019751 0.000000542 7 8 -0.000000304 0.000010202 0.000003541 8 8 -0.000013382 -0.000004825 -0.000000163 9 8 0.000011773 0.000000478 -0.000007538 10 6 -0.004125900 -0.000185345 0.010546291 11 6 -0.000011574 0.000024215 -0.000013756 12 6 -0.000002523 -0.000017429 -0.000024273 13 6 0.002742209 0.000395515 0.010988592 14 6 -0.000035773 0.000057432 -0.000020211 15 6 0.000039524 0.000047471 0.000004271 16 1 -0.000002908 0.000007736 -0.000036435 17 1 0.000012344 0.000008534 0.000006483 18 1 -0.000011855 0.000000205 -0.000005903 19 1 0.000008295 0.000017363 -0.000008325 20 1 0.000010234 -0.000018950 0.000014343 21 1 -0.000010032 -0.000014629 0.000016923 22 1 0.000007242 -0.000002260 0.000018826 23 1 -0.000024347 -0.000031653 0.000004305 ------------------------------------------------------------------- Cartesian Forces: Max 0.010988592 RMS 0.002727435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010647595 RMS 0.001365560 Search for a local minimum. Step number 21 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 11 12 13 14 15 16 17 18 19 20 21 DE= -4.35D-07 DEPred=-1.88D-07 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.67D-02 DXMaxT set to 2.26D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00103 0.00516 0.00847 0.01095 0.01167 Eigenvalues --- 0.01434 0.01751 0.01821 0.02029 0.02195 Eigenvalues --- 0.02339 0.02361 0.02901 0.03233 0.03932 Eigenvalues --- 0.04549 0.04775 0.04794 0.05291 0.05777 Eigenvalues --- 0.07188 0.07509 0.07872 0.09015 0.11330 Eigenvalues --- 0.12662 0.13924 0.15254 0.15383 0.15730 Eigenvalues --- 0.16235 0.19352 0.20354 0.20889 0.22561 Eigenvalues --- 0.24681 0.25006 0.25464 0.28481 0.30219 Eigenvalues --- 0.30796 0.31018 0.31119 0.31683 0.32791 Eigenvalues --- 0.33596 0.33685 0.33899 0.34487 0.34907 Eigenvalues --- 0.37526 0.39895 0.42675 0.43447 0.43639 Eigenvalues --- 0.48353 0.53143 0.61218 0.66890 0.98134 Eigenvalues --- 1.077641000.000001000.000001000.000001000.00000 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: 21 20 19 18 17 RFO step: Lambda=-7.64245734D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59809 -0.44772 -0.67212 0.54036 -0.01861 Iteration 1 RMS(Cart)= 0.00101005 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81715 -0.00001 -0.00009 0.00000 -0.00009 2.81706 R2 2.30574 0.00000 0.00002 -0.00002 0.00000 2.30574 R3 2.66320 0.00004 0.00004 -0.00001 0.00003 2.66323 R4 2.63518 -0.00012 0.00009 -0.00003 0.00007 2.63525 R5 2.06401 -0.00002 0.00000 -0.00004 -0.00004 2.06397 R6 4.15740 0.01063 0.00000 0.00000 0.00000 4.15740 R7 2.81707 -0.00001 -0.00007 0.00004 -0.00003 2.81705 R8 2.06387 0.00002 0.00001 0.00002 0.00003 2.06390 R9 4.15740 0.01065 0.00000 0.00000 0.00000 4.15740 R10 2.30575 -0.00001 -0.00001 0.00000 -0.00001 2.30575 R11 2.66326 0.00003 0.00000 0.00000 0.00000 2.66326 R12 4.14956 0.00050 0.00103 0.00054 0.00157 4.15113 R13 4.15116 0.00051 0.00015 -0.00031 -0.00016 4.15100 R14 2.81477 -0.00007 0.00007 -0.00011 -0.00004 2.81473 R15 2.60758 0.00006 0.00001 0.00007 0.00008 2.60767 R16 2.08342 0.00001 -0.00001 -0.00001 -0.00002 2.08340 R17 2.87696 0.00007 0.00005 -0.00005 0.00000 2.87696 R18 2.12873 0.00000 0.00005 -0.00002 0.00003 2.12876 R19 2.12117 0.00037 0.00003 -0.00004 -0.00001 2.12116 R20 2.81464 -0.00003 -0.00002 0.00011 0.00009 2.81473 R21 2.12878 -0.00001 0.00000 0.00000 0.00000 2.12878 R22 2.12124 0.00036 0.00002 -0.00004 -0.00002 2.12122 R23 2.60761 0.00005 0.00001 0.00006 0.00007 2.60768 R24 2.08342 0.00001 -0.00003 0.00004 0.00000 2.08342 R25 2.66530 0.00002 -0.00009 0.00009 0.00000 2.66530 R26 2.08030 -0.00001 -0.00001 0.00002 0.00000 2.08030 R27 2.08029 -0.00001 0.00000 0.00000 0.00000 2.08029 A1 2.35293 0.00003 0.00011 0.00000 0.00010 2.35303 A2 1.89973 -0.00005 -0.00003 0.00000 -0.00004 1.89970 A3 2.03041 0.00002 -0.00007 0.00001 -0.00006 2.03035 A4 1.87156 0.00005 0.00005 0.00002 0.00007 1.87163 A5 2.10936 0.00012 0.00043 0.00000 0.00043 2.10979 A6 2.22355 -0.00011 -0.00041 0.00006 -0.00035 2.22320 A7 1.87171 0.00003 -0.00005 -0.00001 -0.00006 1.87165 A8 2.22342 -0.00010 -0.00018 0.00003 -0.00015 2.22328 A9 2.10970 0.00013 0.00013 -0.00007 0.00005 2.10975 A10 2.35302 0.00002 0.00006 -0.00002 0.00004 2.35306 A11 1.89966 -0.00003 0.00002 0.00000 0.00002 1.89968 A12 2.03040 0.00001 -0.00009 0.00003 -0.00006 2.03034 A13 1.86376 0.00053 0.00099 0.00032 0.00130 1.86506 A14 1.86626 0.00050 -0.00072 -0.00011 -0.00083 1.86543 A15 1.88210 0.00001 0.00001 0.00000 0.00001 1.88212 A16 2.10788 -0.00003 -0.00018 -0.00007 -0.00025 2.10762 A17 2.02564 0.00002 0.00006 0.00009 0.00015 2.02579 A18 2.09982 0.00001 0.00009 0.00001 0.00009 2.09991 A19 1.98667 0.00001 -0.00010 0.00003 -0.00006 1.98661 A20 1.87118 -0.00032 -0.00013 -0.00002 -0.00015 1.87103 A21 1.92340 0.00046 -0.00003 0.00010 0.00007 1.92347 A22 1.90286 0.00021 -0.00010 -0.00004 -0.00014 1.90272 A23 1.91859 -0.00029 0.00026 -0.00003 0.00023 1.91882 A24 1.85588 -0.00008 0.00009 -0.00005 0.00004 1.85592 A25 1.98655 0.00002 0.00004 0.00003 0.00007 1.98663 A26 1.90286 0.00021 -0.00004 -0.00010 -0.00013 1.90272 A27 1.91866 -0.00030 0.00014 -0.00006 0.00008 1.91873 A28 1.87102 -0.00033 -0.00002 0.00006 0.00004 1.87107 A29 1.92358 0.00046 -0.00006 0.00005 -0.00001 1.92357 A30 1.85591 -0.00008 -0.00007 0.00001 -0.00006 1.85585 A31 2.10751 -0.00004 0.00005 0.00000 0.00005 2.10755 A32 2.02581 0.00003 -0.00004 0.00008 0.00004 2.02585 A33 2.09999 0.00001 -0.00003 -0.00005 -0.00007 2.09992 A34 2.06756 0.00000 0.00003 -0.00002 0.00001 2.06757 A35 2.11373 -0.00002 -0.00002 -0.00005 -0.00007 2.11366 A36 2.08775 0.00001 0.00000 0.00010 0.00010 2.08785 A37 2.06761 0.00001 -0.00002 0.00000 -0.00003 2.06758 A38 2.11366 -0.00002 0.00004 -0.00007 -0.00002 2.11364 A39 2.08778 0.00000 -0.00001 0.00007 0.00006 2.08784 A40 1.74372 0.00197 0.00050 0.00013 0.00063 1.74434 A41 1.74576 0.00195 -0.00078 -0.00041 -0.00119 1.74458 D1 3.12208 0.00003 0.00010 -0.00008 0.00003 3.12211 D2 0.36734 -0.00006 0.00007 -0.00028 -0.00021 0.36713 D3 -0.00243 0.00001 -0.00011 0.00000 -0.00012 -0.00255 D4 -2.75718 -0.00008 -0.00015 -0.00021 -0.00035 -2.75753 D5 0.00427 -0.00002 -0.00008 0.00000 -0.00008 0.00419 D6 -3.12380 -0.00004 -0.00026 0.00006 -0.00019 -3.12399 D7 -0.00031 0.00000 0.00025 0.00000 0.00025 -0.00006 D8 -2.72300 -0.00016 0.00046 0.00017 0.00063 -2.72237 D9 2.72137 0.00017 0.00054 0.00021 0.00075 2.72211 D10 -0.00132 0.00000 0.00075 0.00037 0.00112 -0.00020 D11 -2.41276 -0.00030 0.00166 0.00014 0.00180 -2.41096 D12 1.19962 -0.00046 0.00145 -0.00010 0.00135 1.20097 D13 -3.12179 -0.00003 -0.00026 -0.00003 -0.00029 -3.12208 D14 0.00296 -0.00002 -0.00031 0.00000 -0.00031 0.00265 D15 -0.36625 0.00006 -0.00054 -0.00016 -0.00070 -0.36694 D16 2.75850 0.00007 -0.00058 -0.00013 -0.00071 2.75779 D17 -1.20238 0.00046 0.00071 0.00026 0.00097 -1.20141 D18 2.40893 0.00030 0.00099 0.00043 0.00142 2.41035 D19 -0.00447 0.00003 0.00024 0.00000 0.00024 -0.00423 D20 3.12379 0.00003 0.00020 0.00002 0.00022 3.12402 D21 0.39689 0.00050 -0.00235 -0.00018 -0.00252 0.39436 D22 -0.39214 -0.00048 -0.00109 -0.00049 -0.00158 -0.39372 D23 -0.51564 -0.00002 -0.00129 -0.00042 -0.00171 -0.51735 D24 1.59019 0.00003 -0.00156 -0.00046 -0.00202 1.58817 D25 -2.68024 0.00000 -0.00154 -0.00049 -0.00203 -2.68227 D26 2.95893 -0.00003 -0.00118 -0.00051 -0.00169 2.95724 D27 -1.21842 0.00003 -0.00146 -0.00055 -0.00201 -1.22043 D28 0.79433 -0.00001 -0.00144 -0.00058 -0.00201 0.79232 D29 0.54023 0.00002 0.00035 0.00019 0.00053 0.54076 D30 -2.78195 0.00002 0.00042 0.00021 0.00063 -2.78132 D31 -2.94842 0.00003 0.00023 0.00030 0.00053 -2.94789 D32 0.01260 0.00003 0.00030 0.00032 0.00062 0.01322 D33 -0.00222 0.00000 0.00148 0.00047 0.00195 -0.00027 D34 2.08549 -0.00025 0.00145 0.00050 0.00196 2.08745 D35 -2.16962 -0.00039 0.00142 0.00043 0.00185 -2.16777 D36 -2.09020 0.00026 0.00177 0.00051 0.00228 -2.08792 D37 -0.00249 0.00000 0.00175 0.00054 0.00229 -0.00021 D38 2.02559 -0.00014 0.00172 0.00046 0.00218 2.02777 D39 2.16498 0.00039 0.00158 0.00060 0.00218 2.16716 D40 -2.03050 0.00014 0.00156 0.00064 0.00219 -2.02831 D41 -0.00242 0.00000 0.00152 0.00056 0.00208 -0.00034 D42 0.58815 0.00075 0.00147 0.00023 0.00170 0.58985 D43 -1.61531 0.00061 0.00142 0.00014 0.00156 -1.61375 D44 2.61053 0.00056 0.00136 0.00022 0.00158 2.61211 D45 0.51905 0.00001 -0.00093 -0.00036 -0.00129 0.51776 D46 -2.95557 0.00001 -0.00098 -0.00027 -0.00125 -2.95682 D47 -1.58660 -0.00004 -0.00090 -0.00030 -0.00120 -1.58780 D48 1.22196 -0.00004 -0.00095 -0.00021 -0.00116 1.22080 D49 2.68379 0.00000 -0.00077 -0.00037 -0.00114 2.68265 D50 -0.79083 0.00000 -0.00082 -0.00029 -0.00111 -0.79193 D51 1.61204 -0.00061 0.00098 0.00034 0.00132 1.61336 D52 -0.59144 -0.00075 0.00087 0.00031 0.00118 -0.59027 D53 -2.61374 -0.00056 0.00096 0.00020 0.00116 -2.61257 D54 -0.54095 -0.00001 -0.00004 0.00014 0.00010 -0.54085 D55 2.78127 -0.00001 -0.00010 -0.00007 -0.00017 2.78110 D56 2.94774 -0.00002 0.00001 0.00002 0.00004 2.94778 D57 -0.01321 -0.00002 -0.00004 -0.00019 -0.00023 -0.01345 D58 -0.00033 0.00000 0.00033 -0.00003 0.00030 -0.00003 D59 -2.96409 0.00000 0.00025 -0.00004 0.00022 -2.96387 D60 2.96339 0.00000 0.00039 0.00017 0.00055 2.96394 D61 -0.00037 0.00000 0.00031 0.00016 0.00047 0.00010 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003678 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-1.093888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118625 4.913735 -0.862070 2 6 0 -1.600440 3.586764 -0.422876 3 6 0 -0.212942 3.694014 -0.333338 4 6 0 0.147908 5.088891 -0.715883 5 1 0 -2.186836 2.677863 -0.574362 6 1 0 0.520165 2.887165 -0.399493 7 8 0 -3.224316 5.365860 -1.110638 8 8 0 1.193966 5.707339 -0.825652 9 8 0 -1.031521 5.795652 -1.025186 10 6 0 -2.399892 3.564548 1.626608 11 6 0 -1.719685 2.289876 1.988695 12 6 0 -0.204965 2.407402 2.086607 13 6 0 0.312099 3.774873 1.801560 14 6 0 -0.453084 4.889971 2.075868 15 6 0 -1.856378 4.781129 1.985354 16 1 0 -3.469032 3.486962 1.368922 17 1 0 -2.128093 1.966351 2.987452 18 1 0 0.117063 2.140759 3.132648 19 1 0 1.404518 3.864934 1.683189 20 1 0 0.009307 5.882033 2.193668 21 1 0 -2.476818 5.689212 2.033219 22 1 0 0.281763 1.659078 1.406078 23 1 0 -1.994633 1.482741 1.258710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490724 0.000000 3 C 2.323554 1.394514 0.000000 4 C 2.277987 2.323566 1.490716 0.000000 5 H 2.255338 1.092203 2.233139 3.359183 0.000000 6 H 3.359193 2.233149 1.092167 2.255277 2.720706 7 O 1.220146 2.505029 3.530954 3.406529 2.930748 8 O 3.406523 3.530974 2.505043 1.220150 4.546503 9 O 1.409319 2.359159 2.359153 1.409338 3.355383 10 C 2.844808 2.200001 2.939541 3.781821 2.382409 11 C 3.894951 2.740768 3.103822 4.317073 2.634013 12 C 4.317232 3.104151 2.740724 3.894721 3.328921 13 C 3.781580 2.939610 2.199999 2.844489 3.618441 14 C 3.377287 3.042778 2.700417 2.862627 3.863034 15 C 2.862548 2.700293 3.042866 3.377656 3.329425 16 H 2.972642 2.590779 3.680038 4.471559 2.464755 17 H 4.848296 3.812413 4.204791 5.352114 3.632659 18 H 5.352146 4.205057 3.812423 4.848053 4.397540 19 H 4.471114 3.680035 2.590709 2.971983 4.404939 20 H 3.847496 3.834821 3.350012 3.018902 4.769878 21 H 3.018669 3.349736 3.834911 3.848004 3.993969 22 H 4.636717 3.256338 2.722364 4.035375 3.324762 23 H 4.035443 2.722137 3.255574 4.636142 2.196682 6 7 8 9 10 6 H 0.000000 7 O 4.546515 0.000000 8 O 2.930700 4.440613 0.000000 9 O 3.355371 2.236151 2.236159 0.000000 10 C 3.618103 3.378893 4.849840 3.725892 0.000000 11 C 3.328231 4.618599 5.299902 4.674131 1.489489 12 C 2.633757 5.300126 4.618208 4.674044 2.523547 13 C 2.382426 4.849574 3.378514 3.725501 2.725755 14 C 3.329543 4.249708 3.435066 3.281978 2.397632 15 C 3.862972 3.434870 4.250202 3.282225 1.379918 16 H 4.404627 3.120635 5.611575 4.123500 1.102489 17 H 4.396881 5.436240 6.290535 5.653961 2.116602 18 H 3.632579 6.290594 5.435840 5.653766 3.260428 19 H 2.464888 5.611092 3.119787 4.122772 3.816669 20 H 3.994333 4.652009 3.248111 3.384051 3.390654 21 H 4.769849 3.247638 4.652755 3.384384 2.164589 22 H 2.196615 5.689172 4.711810 4.974636 3.297078 23 H 3.323590 4.712170 5.688493 4.974431 2.152557 11 12 13 14 15 11 C 0.000000 12 C 1.522424 0.000000 13 C 2.523565 1.489491 0.000000 14 C 2.893505 2.494960 1.379925 0.000000 15 C 2.495002 2.893440 2.397629 1.410416 0.000000 16 H 2.208472 3.512073 3.816676 3.400610 2.157662 17 H 1.126491 2.168979 3.260618 3.490587 3.000167 18 H 2.168988 1.126500 2.116640 3.000003 3.490316 19 H 3.512090 2.208524 1.102497 2.157680 3.400611 20 H 3.991869 3.482878 2.164614 1.100850 2.176274 21 H 3.482918 3.991797 3.390637 2.176259 1.100842 22 H 2.177875 1.122503 2.152654 3.380428 3.828108 23 H 1.122471 2.177917 3.296902 3.827967 3.380308 16 17 18 19 20 16 H 0.000000 17 H 2.594227 0.000000 18 H 4.216998 2.256596 0.000000 19 H 4.898276 4.217233 2.594465 0.000000 20 H 4.302954 4.531131 3.858812 2.505173 0.000000 21 H 2.505131 3.858998 4.530837 4.302938 2.498749 22 H 4.172649 2.898718 1.800053 2.490617 4.304403 23 H 2.490562 1.800065 2.898947 4.172439 4.923788 21 22 23 21 H 0.000000 22 H 4.923927 0.000000 23 H 4.304272 2.287966 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 -1.463598 -1.138951 -0.246184 2 6 0 -0.282597 -0.697284 -1.041435 3 6 0 -0.282522 0.697231 -1.041420 4 6 0 -1.463509 1.139036 -0.246238 5 1 0 0.177451 -1.360374 -1.777353 6 1 0 0.177701 1.360332 -1.777164 7 8 0 -1.941727 -2.220244 0.055403 8 8 0 -1.941564 2.220369 0.055335 9 8 0 -2.150085 0.000069 0.220238 10 6 0 1.316250 -1.362931 0.315253 11 6 0 2.404342 -0.760980 -0.504677 12 6 0 2.404271 0.761444 -0.504217 13 6 0 1.315910 1.362824 0.315782 14 6 0 0.821025 0.704878 1.423206 15 6 0 0.821218 -0.705538 1.422932 16 1 0 1.167136 -2.449194 0.200022 17 1 0 3.381910 -1.128145 -0.082147 18 1 0 3.381725 1.128451 -0.081260 19 1 0 1.166421 2.449081 0.200898 20 1 0 0.282272 1.248825 2.214242 21 1 0 0.282540 -1.249924 2.213705 22 1 0 2.352679 1.144490 -1.558080 23 1 0 2.352434 -1.143476 -1.558690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582843 0.8609366 0.6516283 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8776313138 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523880860795E-01 A.U. after 11 cycles Convg = 0.3957D-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 -0.000012496 0.000001985 -0.000001505 2 6 0.004127033 0.000088054 -0.010527322 3 6 -0.002717782 -0.000416221 -0.010967511 4 6 0.000006052 0.000019544 0.000004530 5 1 0.000008015 0.000019028 0.000024305 6 1 -0.000002939 -0.000005240 0.000016724 7 8 -0.000007203 0.000001196 0.000000542 8 8 -0.000001982 -0.000005532 0.000000423 9 8 0.000007636 -0.000005579 -0.000000054 10 6 -0.004107029 -0.000138480 0.010532058 11 6 -0.000011376 0.000030567 -0.000015119 12 6 0.000017276 0.000001229 -0.000025654 13 6 0.002697736 0.000385645 0.010973610 14 6 -0.000041306 0.000025624 -0.000003345 15 6 0.000045257 0.000033698 -0.000005435 16 1 -0.000009791 0.000009609 -0.000015981 17 1 0.000004192 -0.000001777 -0.000000063 18 1 -0.000004967 0.000005593 -0.000004779 19 1 0.000003443 0.000007716 -0.000009523 20 1 0.000001455 -0.000017998 0.000003250 21 1 -0.000003489 -0.000012962 0.000009908 22 1 0.000005806 -0.000002046 0.000009921 23 1 -0.000003540 -0.000023651 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.010973610 RMS 0.002722372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010624790 RMS 0.001363412 Search for a local minimum. Step number 22 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.73D-07 DEPred=-1.09D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.06D-02 DXMaxT set to 2.26D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00094 0.00527 0.00835 0.01110 0.01152 Eigenvalues --- 0.01443 0.01590 0.01784 0.02039 0.02161 Eigenvalues --- 0.02345 0.02401 0.02551 0.03231 0.03923 Eigenvalues --- 0.04543 0.04751 0.04843 0.04931 0.05619 Eigenvalues --- 0.07187 0.07514 0.07941 0.09103 0.11425 Eigenvalues --- 0.13019 0.13895 0.14977 0.15374 0.15730 Eigenvalues --- 0.15854 0.19361 0.20363 0.20861 0.22522 Eigenvalues --- 0.24710 0.25006 0.25600 0.28502 0.30273 Eigenvalues --- 0.30931 0.31006 0.31186 0.31520 0.32935 Eigenvalues --- 0.33606 0.33688 0.33886 0.34748 0.34910 Eigenvalues --- 0.37929 0.39370 0.42678 0.43508 0.43685 Eigenvalues --- 0.50057 0.53150 0.62162 0.65747 0.98133 Eigenvalues --- 1.079541000.000001000.000001000.000001000.00000 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: 22 21 20 19 18 RFO step: Lambda=-7.59193808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18591 -0.05143 -0.41803 0.28784 -0.00428 Iteration 1 RMS(Cart)= 0.00022062 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81706 -0.00001 -0.00002 0.00001 -0.00001 2.81705 R2 2.30574 0.00001 0.00000 0.00000 0.00000 2.30574 R3 2.66323 0.00004 0.00003 0.00000 0.00002 2.66325 R4 2.63525 -0.00014 0.00002 -0.00004 -0.00002 2.63523 R5 2.06397 -0.00002 -0.00002 -0.00001 -0.00003 2.06394 R6 4.15740 0.01062 0.00000 0.00000 0.00000 4.15740 R7 2.81705 0.00000 -0.00002 0.00002 0.00000 2.81705 R8 2.06390 0.00001 -0.00001 0.00003 0.00001 2.06391 R9 4.15740 0.01062 0.00000 0.00000 0.00000 4.15740 R10 2.30575 0.00000 0.00000 -0.00001 -0.00001 2.30574 R11 2.66326 0.00003 0.00001 -0.00002 -0.00001 2.66326 R12 4.15113 0.00050 -0.00004 -0.00004 -0.00008 4.15104 R13 4.15100 0.00050 0.00007 -0.00014 -0.00007 4.15093 R14 2.81473 -0.00005 -0.00002 0.00001 -0.00001 2.81472 R15 2.60767 0.00003 0.00003 0.00001 0.00004 2.60771 R16 2.08340 0.00001 0.00000 0.00002 0.00002 2.08342 R17 2.87696 0.00006 0.00004 0.00001 0.00005 2.87702 R18 2.12876 0.00000 0.00001 0.00001 0.00002 2.12878 R19 2.12116 0.00038 0.00000 0.00003 0.00003 2.12120 R20 2.81473 -0.00007 -0.00001 -0.00004 -0.00005 2.81468 R21 2.12878 -0.00001 0.00001 -0.00002 0.00000 2.12877 R22 2.12122 0.00036 0.00000 -0.00001 -0.00001 2.12121 R23 2.60768 0.00003 0.00004 0.00000 0.00004 2.60772 R24 2.08342 0.00001 0.00000 0.00000 0.00000 2.08342 R25 2.66530 -0.00001 -0.00001 -0.00006 -0.00008 2.66522 R26 2.08030 -0.00002 -0.00001 -0.00002 -0.00003 2.08027 R27 2.08029 -0.00001 0.00000 -0.00001 -0.00002 2.08027 A1 2.35303 0.00002 0.00004 -0.00001 0.00003 2.35306 A2 1.89970 -0.00005 -0.00002 -0.00001 -0.00003 1.89967 A3 2.03035 0.00003 -0.00002 0.00002 0.00000 2.03035 A4 1.87163 0.00004 0.00001 0.00002 0.00002 1.87165 A5 2.10979 0.00010 0.00011 -0.00002 0.00008 2.10987 A6 2.22320 -0.00009 -0.00008 0.00006 -0.00002 2.22318 A7 1.87165 0.00004 0.00001 -0.00001 0.00000 1.87165 A8 2.22328 -0.00010 -0.00013 0.00006 -0.00006 2.22321 A9 2.10975 0.00011 0.00016 -0.00005 0.00011 2.10986 A10 2.35306 0.00002 0.00003 -0.00002 0.00000 2.35307 A11 1.89968 -0.00004 -0.00002 0.00000 -0.00001 1.89967 A12 2.03034 0.00003 -0.00001 0.00002 0.00001 2.03034 A13 1.86506 0.00049 0.00024 0.00015 0.00039 1.86544 A14 1.86543 0.00049 0.00013 -0.00007 0.00006 1.86549 A15 1.88212 0.00001 0.00002 0.00000 0.00002 1.88213 A16 2.10762 -0.00003 -0.00006 -0.00001 -0.00007 2.10755 A17 2.02579 0.00002 0.00007 0.00006 0.00012 2.02591 A18 2.09991 0.00001 0.00001 -0.00004 -0.00003 2.09988 A19 1.98661 0.00001 0.00000 -0.00001 -0.00001 1.98660 A20 1.87103 -0.00032 -0.00004 0.00001 -0.00003 1.87100 A21 1.92347 0.00047 0.00000 0.00011 0.00011 1.92358 A22 1.90272 0.00022 -0.00008 -0.00001 -0.00009 1.90264 A23 1.91882 -0.00030 0.00010 -0.00005 0.00005 1.91888 A24 1.85592 -0.00008 0.00002 -0.00006 -0.00004 1.85588 A25 1.98663 0.00001 0.00000 -0.00001 -0.00001 1.98662 A26 1.90272 0.00022 -0.00006 -0.00001 -0.00007 1.90265 A27 1.91873 -0.00029 0.00010 0.00002 0.00012 1.91886 A28 1.87107 -0.00033 -0.00004 -0.00002 -0.00006 1.87100 A29 1.92357 0.00047 0.00003 0.00001 0.00004 1.92361 A30 1.85585 -0.00008 -0.00003 0.00001 -0.00003 1.85582 A31 2.10755 -0.00002 -0.00004 0.00003 -0.00001 2.10754 A32 2.02585 0.00001 0.00007 0.00000 0.00008 2.02593 A33 2.09992 0.00001 -0.00002 -0.00003 -0.00004 2.09987 A34 2.06757 0.00001 0.00000 0.00001 0.00001 2.06758 A35 2.11366 -0.00001 -0.00004 -0.00002 -0.00007 2.11359 A36 2.08785 0.00000 0.00006 0.00001 0.00007 2.08792 A37 2.06758 0.00001 0.00000 0.00000 0.00000 2.06758 A38 2.11364 -0.00001 -0.00003 -0.00001 -0.00004 2.11360 A39 2.08784 0.00000 0.00005 0.00003 0.00008 2.08792 A40 1.74434 0.00196 -0.00011 0.00005 -0.00007 1.74428 A41 1.74458 0.00196 -0.00013 -0.00015 -0.00029 1.74429 D1 3.12211 0.00003 0.00012 -0.00004 0.00008 3.12219 D2 0.36713 -0.00006 0.00007 -0.00018 -0.00011 0.36702 D3 -0.00255 0.00001 0.00001 -0.00001 0.00000 -0.00255 D4 -2.75753 -0.00008 -0.00004 -0.00015 -0.00019 -2.75772 D5 0.00419 -0.00002 -0.00009 0.00003 -0.00006 0.00413 D6 -3.12399 -0.00004 -0.00017 0.00005 -0.00013 -3.12412 D7 -0.00006 0.00000 0.00007 -0.00001 0.00006 0.00000 D8 -2.72237 -0.00016 -0.00010 0.00001 -0.00009 -2.72246 D9 2.72211 0.00016 0.00017 0.00012 0.00029 2.72241 D10 -0.00020 0.00000 0.00001 0.00013 0.00014 -0.00006 D11 -2.41096 -0.00029 0.00025 0.00014 0.00039 -2.41058 D12 1.20097 -0.00045 0.00015 -0.00001 0.00014 1.20112 D13 -3.12208 -0.00003 -0.00011 0.00004 -0.00007 -3.12215 D14 0.00265 -0.00002 -0.00012 0.00002 -0.00010 0.00255 D15 -0.36694 0.00006 -0.00004 0.00006 0.00002 -0.36692 D16 2.75779 0.00007 -0.00005 0.00004 -0.00001 2.75778 D17 -1.20141 0.00045 0.00011 0.00020 0.00032 -1.20109 D18 2.41035 0.00030 -0.00003 0.00020 0.00017 2.41053 D19 -0.00423 0.00002 0.00013 -0.00003 0.00010 -0.00413 D20 3.12402 0.00003 0.00012 -0.00005 0.00008 3.12409 D21 0.39436 0.00050 -0.00036 -0.00005 -0.00042 0.39395 D22 -0.39372 -0.00050 0.00005 -0.00027 -0.00022 -0.39394 D23 -0.51735 -0.00001 -0.00019 -0.00010 -0.00029 -0.51763 D24 1.58817 0.00004 -0.00031 -0.00011 -0.00042 1.58775 D25 -2.68227 0.00001 -0.00032 -0.00011 -0.00043 -2.68270 D26 2.95724 -0.00002 -0.00025 -0.00011 -0.00036 2.95687 D27 -1.22043 0.00003 -0.00038 -0.00013 -0.00050 -1.22093 D28 0.79232 0.00000 -0.00038 -0.00013 -0.00051 0.79181 D29 0.54076 0.00001 0.00014 -0.00003 0.00012 0.54088 D30 -2.78132 0.00001 0.00028 0.00006 0.00034 -2.78097 D31 -2.94789 0.00002 0.00022 0.00001 0.00023 -2.94766 D32 0.01322 0.00002 0.00036 0.00010 0.00045 0.01367 D33 -0.00027 0.00000 0.00011 0.00016 0.00027 0.00001 D34 2.08745 -0.00026 0.00002 0.00012 0.00014 2.08758 D35 -2.16777 -0.00039 0.00000 0.00013 0.00013 -2.16764 D36 -2.08792 0.00025 0.00022 0.00016 0.00038 -2.08754 D37 -0.00021 0.00000 0.00012 0.00012 0.00024 0.00004 D38 2.02777 -0.00014 0.00010 0.00013 0.00024 2.02800 D39 2.16716 0.00040 0.00018 0.00026 0.00045 2.16761 D40 -2.02831 0.00014 0.00009 0.00022 0.00031 -2.02800 D41 -0.00034 0.00000 0.00007 0.00024 0.00030 -0.00003 D42 0.58985 0.00074 0.00025 0.00008 0.00033 0.59018 D43 -1.61375 0.00061 0.00019 0.00005 0.00023 -1.61351 D44 2.61211 0.00055 0.00021 0.00011 0.00033 2.61243 D45 0.51776 0.00001 0.00000 -0.00012 -0.00012 0.51764 D46 -2.95682 0.00002 0.00004 -0.00009 -0.00005 -2.95688 D47 -1.58780 -0.00004 0.00011 -0.00008 0.00002 -1.58778 D48 1.22080 -0.00004 0.00014 -0.00005 0.00009 1.22089 D49 2.68265 0.00000 0.00016 -0.00009 0.00007 2.68272 D50 -0.79193 0.00000 0.00019 -0.00006 0.00013 -0.79180 D51 1.61336 -0.00061 0.00004 0.00014 0.00018 1.61355 D52 -0.59027 -0.00075 -0.00006 0.00013 0.00008 -0.59019 D53 -2.61257 -0.00055 0.00000 0.00015 0.00015 -2.61243 D54 -0.54085 -0.00002 -0.00006 -0.00001 -0.00007 -0.54092 D55 2.78110 -0.00001 -0.00019 0.00003 -0.00017 2.78093 D56 2.94778 -0.00002 -0.00011 -0.00005 -0.00016 2.94762 D57 -0.01345 -0.00001 -0.00025 -0.00002 -0.00026 -0.01371 D58 -0.00003 0.00000 -0.00001 0.00007 0.00006 0.00003 D59 -2.96387 0.00001 -0.00014 -0.00001 -0.00015 -2.96402 D60 2.96394 -0.00001 0.00011 0.00003 0.00014 2.96408 D61 0.00010 0.00000 -0.00002 -0.00004 -0.00007 0.00003 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.416284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4907 -DE/DX = 0.0 ! ! R2 R(1,7) 1.2201 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4093 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3945 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,10) 2.2 -DE/DX = 0.0106 ! ! R7 R(3,4) 1.4907 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0922 -DE/DX = 0.0 ! ! R9 R(3,13) 2.2 -DE/DX = 0.0106 ! ! R10 R(4,8) 1.2201 -DE/DX = 0.0 ! ! R11 R(4,9) 1.4093 -DE/DX = 0.0 ! ! R12 R(5,23) 2.1967 -DE/DX = 0.0005 ! ! R13 R(6,22) 2.1966 -DE/DX = 0.0005 ! ! R14 R(10,11) 1.4895 -DE/DX = -0.0001 ! ! R15 R(10,15) 1.3799 -DE/DX = 0.0 ! ! R16 R(10,16) 1.1025 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5224 -DE/DX = 0.0001 ! ! R18 R(11,17) 1.1265 -DE/DX = 0.0 ! ! R19 R(11,23) 1.1225 -DE/DX = 0.0004 ! ! R20 R(12,13) 1.4895 -DE/DX = -0.0001 ! ! R21 R(12,18) 1.1265 -DE/DX = 0.0 ! ! R22 R(12,22) 1.1225 -DE/DX = 0.0004 ! ! R23 R(13,14) 1.3799 -DE/DX = 0.0 ! ! R24 R(13,19) 1.1025 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4104 -DE/DX = 0.0 ! ! R26 R(14,20) 1.1008 -DE/DX = 0.0 ! ! R27 R(15,21) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,7) 134.8186 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.8446 -DE/DX = 0.0 ! ! A3 A(7,1,9) 116.3306 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2363 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.8819 -DE/DX = 0.0001 ! ! A6 A(3,2,5) 127.3799 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 107.2376 -DE/DX = 0.0 ! ! A8 A(2,3,6) 127.3843 -DE/DX = -0.0001 ! ! A9 A(4,3,6) 120.8796 -DE/DX = 0.0001 ! ! A10 A(3,4,8) 134.8206 -DE/DX = 0.0 ! ! A11 A(3,4,9) 108.8436 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.3297 -DE/DX = 0.0 ! ! A13 A(2,5,23) 106.86 -DE/DX = 0.0005 ! ! A14 A(3,6,22) 106.8811 -DE/DX = 0.0005 ! ! A15 A(1,9,4) 107.8373 -DE/DX = 0.0 ! ! A16 A(11,10,15) 120.7579 -DE/DX = 0.0 ! ! A17 A(11,10,16) 116.069 -DE/DX = 0.0 ! ! A18 A(15,10,16) 120.3159 -DE/DX = 0.0 ! ! A19 A(10,11,12) 113.8242 -DE/DX = 0.0 ! ! A20 A(10,11,17) 107.202 -DE/DX = -0.0003 ! ! A21 A(10,11,23) 110.2068 -DE/DX = 0.0005 ! ! A22 A(12,11,17) 109.018 -DE/DX = 0.0002 ! ! A23 A(12,11,23) 109.9405 -DE/DX = -0.0003 ! ! A24 A(17,11,23) 106.3362 -DE/DX = -0.0001 ! ! A25 A(11,12,13) 113.8253 -DE/DX = 0.0 ! ! A26 A(11,12,18) 109.0181 -DE/DX = 0.0002 ! ! A27 A(11,12,22) 109.9354 -DE/DX = -0.0003 ! ! A28 A(13,12,18) 107.2041 -DE/DX = -0.0003 ! ! A29 A(13,12,22) 110.2123 -DE/DX = 0.0005 ! ! A30 A(18,12,22) 106.3323 -DE/DX = -0.0001 ! ! A31 A(12,13,14) 120.7539 -DE/DX = 0.0 ! ! A32 A(12,13,19) 116.0726 -DE/DX = 0.0 ! ! A33 A(14,13,19) 120.3163 -DE/DX = 0.0 ! ! A34 A(13,14,15) 118.4631 -DE/DX = 0.0 ! ! A35 A(13,14,20) 121.1038 -DE/DX = 0.0 ! ! A36 A(15,14,20) 119.625 -DE/DX = 0.0 ! ! A37 A(10,15,14) 118.4639 -DE/DX = 0.0 ! ! A38 A(10,15,21) 121.1026 -DE/DX = 0.0 ! ! A39 A(14,15,21) 119.6244 -DE/DX = 0.0 ! ! A40 A(6,22,12) 99.9435 -DE/DX = 0.002 ! ! A41 A(5,23,11) 99.9568 -DE/DX = 0.002 ! ! D1 D(7,1,2,3) 178.8837 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 21.0348 -DE/DX = -0.0001 ! ! D3 D(9,1,2,3) -0.1459 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -157.9948 -DE/DX = -0.0001 ! ! D5 D(2,1,9,4) 0.2403 -DE/DX = 0.0 ! ! D6 D(7,1,9,4) -178.9917 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0034 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -155.9804 -DE/DX = -0.0002 ! ! D9 D(5,2,3,4) 155.9657 -DE/DX = 0.0002 ! ! D10 D(5,2,3,6) -0.0113 -DE/DX = 0.0 ! ! D11 D(1,2,5,23) -138.1379 -DE/DX = -0.0003 ! ! D12 D(3,2,5,23) 68.8107 -DE/DX = -0.0005 ! ! D13 D(2,3,4,8) -178.8822 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 0.1517 -DE/DX = 0.0 ! ! D15 D(6,3,4,8) -21.0243 -DE/DX = 0.0001 ! ! D16 D(6,3,4,9) 158.0097 -DE/DX = 0.0001 ! ! D17 D(2,3,6,22) -68.8356 -DE/DX = 0.0005 ! ! D18 D(4,3,6,22) 138.1031 -DE/DX = 0.0003 ! ! D19 D(3,4,9,1) -0.2424 -DE/DX = 0.0 ! ! D20 D(8,4,9,1) 178.9931 -DE/DX = 0.0 ! ! D21 D(2,5,23,11) 22.5953 -DE/DX = 0.0005 ! ! D22 D(3,6,22,12) -22.5583 -DE/DX = -0.0005 ! ! D23 D(15,10,11,12) -29.6419 -DE/DX = 0.0 ! ! D24 D(15,10,11,17) 90.9953 -DE/DX = 0.0 ! ! D25 D(15,10,11,23) -153.6828 -DE/DX = 0.0 ! ! D26 D(16,10,11,12) 169.4372 -DE/DX = 0.0 ! ! D27 D(16,10,11,17) -69.9256 -DE/DX = 0.0 ! ! D28 D(16,10,11,23) 45.3964 -DE/DX = 0.0 ! ! D29 D(11,10,15,14) 30.9832 -DE/DX = 0.0 ! ! D30 D(11,10,15,21) -159.3577 -DE/DX = 0.0 ! ! D31 D(16,10,15,14) -168.9016 -DE/DX = 0.0 ! ! D32 D(16,10,15,21) 0.7574 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) -0.0153 -DE/DX = 0.0 ! ! D34 D(10,11,12,18) 119.6019 -DE/DX = -0.0003 ! ! D35 D(10,11,12,22) -124.2038 -DE/DX = -0.0004 ! ! D36 D(17,11,12,13) -119.629 -DE/DX = 0.0003 ! ! D37 D(17,11,12,18) -0.0118 -DE/DX = 0.0 ! ! D38 D(17,11,12,22) 116.1825 -DE/DX = -0.0001 ! ! D39 D(23,11,12,13) 124.1692 -DE/DX = 0.0004 ! ! D40 D(23,11,12,18) -116.2136 -DE/DX = 0.0001 ! ! D41 D(23,11,12,22) -0.0193 -DE/DX = 0.0 ! ! D42 D(10,11,23,5) 33.796 -DE/DX = 0.0007 ! ! D43 D(12,11,23,5) -92.4608 -DE/DX = 0.0006 ! ! D44 D(17,11,23,5) 149.6626 -DE/DX = 0.0006 ! ! D45 D(11,12,13,14) 29.6654 -DE/DX = 0.0 ! ! D46 D(11,12,13,19) -169.4135 -DE/DX = 0.0 ! ! D47 D(18,12,13,14) -90.9742 -DE/DX = 0.0 ! ! D48 D(18,12,13,19) 69.9469 -DE/DX = 0.0 ! ! D49 D(22,12,13,14) 153.7045 -DE/DX = 0.0 ! ! D50 D(22,12,13,19) -45.3744 -DE/DX = 0.0 ! ! D51 D(11,12,22,6) 92.4388 -DE/DX = -0.0006 ! ! D52 D(13,12,22,6) -33.8197 -DE/DX = -0.0007 ! ! D53 D(18,12,22,6) -149.6894 -DE/DX = -0.0006 ! ! D54 D(12,13,14,15) -30.9886 -DE/DX = 0.0 ! ! D55 D(12,13,14,20) 159.3454 -DE/DX = 0.0 ! ! D56 D(19,13,14,15) 168.8954 -DE/DX = 0.0 ! ! D57 D(19,13,14,20) -0.7706 -DE/DX = 0.0 ! ! D58 D(13,14,15,10) -0.0015 -DE/DX = 0.0 ! ! D59 D(13,14,15,21) -169.8173 -DE/DX = 0.0 ! ! D60 D(20,14,15,10) 169.8213 -DE/DX = 0.0 ! ! D61 D(20,14,15,21) 0.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118625 4.913735 -0.862070 2 6 0 -1.600440 3.586764 -0.422876 3 6 0 -0.212942 3.694014 -0.333338 4 6 0 0.147908 5.088891 -0.715883 5 1 0 -2.186836 2.677863 -0.574362 6 1 0 0.520165 2.887165 -0.399493 7 8 0 -3.224316 5.365860 -1.110638 8 8 0 1.193966 5.707339 -0.825652 9 8 0 -1.031521 5.795652 -1.025186 10 6 0 -2.399892 3.564548 1.626608 11 6 0 -1.719685 2.289876 1.988695 12 6 0 -0.204965 2.407402 2.086607 13 6 0 0.312099 3.774873 1.801560 14 6 0 -0.453084 4.889971 2.075868 15 6 0 -1.856378 4.781129 1.985354 16 1 0 -3.469032 3.486962 1.368922 17 1 0 -2.128093 1.966351 2.987452 18 1 0 0.117063 2.140759 3.132648 19 1 0 1.404518 3.864934 1.683189 20 1 0 0.009307 5.882033 2.193668 21 1 0 -2.476818 5.689212 2.033219 22 1 0 0.281763 1.659078 1.406078 23 1 0 -1.994633 1.482741 1.258710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490724 0.000000 3 C 2.323554 1.394514 0.000000 4 C 2.277987 2.323566 1.490716 0.000000 5 H 2.255338 1.092203 2.233139 3.359183 0.000000 6 H 3.359193 2.233149 1.092167 2.255277 2.720706 7 O 1.220146 2.505029 3.530954 3.406529 2.930748 8 O 3.406523 3.530974 2.505043 1.220150 4.546503 9 O 1.409319 2.359159 2.359153 1.409338 3.355383 10 C 2.844808 2.200001 2.939541 3.781821 2.382409 11 C 3.894951 2.740768 3.103822 4.317073 2.634013 12 C 4.317232 3.104151 2.740724 3.894721 3.328921 13 C 3.781580 2.939610 2.199999 2.844489 3.618441 14 C 3.377287 3.042778 2.700417 2.862627 3.863034 15 C 2.862548 2.700293 3.042866 3.377656 3.329425 16 H 2.972642 2.590779 3.680038 4.471559 2.464755 17 H 4.848296 3.812413 4.204791 5.352114 3.632659 18 H 5.352146 4.205057 3.812423 4.848053 4.397540 19 H 4.471114 3.680035 2.590709 2.971983 4.404939 20 H 3.847496 3.834821 3.350012 3.018902 4.769878 21 H 3.018669 3.349736 3.834911 3.848004 3.993969 22 H 4.636717 3.256338 2.722364 4.035375 3.324762 23 H 4.035443 2.722137 3.255574 4.636142 2.196682 6 7 8 9 10 6 H 0.000000 7 O 4.546515 0.000000 8 O 2.930700 4.440613 0.000000 9 O 3.355371 2.236151 2.236159 0.000000 10 C 3.618103 3.378893 4.849840 3.725892 0.000000 11 C 3.328231 4.618599 5.299902 4.674131 1.489489 12 C 2.633757 5.300126 4.618208 4.674044 2.523547 13 C 2.382426 4.849574 3.378514 3.725501 2.725755 14 C 3.329543 4.249708 3.435066 3.281978 2.397632 15 C 3.862972 3.434870 4.250202 3.282225 1.379918 16 H 4.404627 3.120635 5.611575 4.123500 1.102489 17 H 4.396881 5.436240 6.290535 5.653961 2.116602 18 H 3.632579 6.290594 5.435840 5.653766 3.260428 19 H 2.464888 5.611092 3.119787 4.122772 3.816669 20 H 3.994333 4.652009 3.248111 3.384051 3.390654 21 H 4.769849 3.247638 4.652755 3.384384 2.164589 22 H 2.196615 5.689172 4.711810 4.974636 3.297078 23 H 3.323590 4.712170 5.688493 4.974431 2.152557 11 12 13 14 15 11 C 0.000000 12 C 1.522424 0.000000 13 C 2.523565 1.489491 0.000000 14 C 2.893505 2.494960 1.379925 0.000000 15 C 2.495002 2.893440 2.397629 1.410416 0.000000 16 H 2.208472 3.512073 3.816676 3.400610 2.157662 17 H 1.126491 2.168979 3.260618 3.490587 3.000167 18 H 2.168988 1.126500 2.116640 3.000003 3.490316 19 H 3.512090 2.208524 1.102497 2.157680 3.400611 20 H 3.991869 3.482878 2.164614 1.100850 2.176274 21 H 3.482918 3.991797 3.390637 2.176259 1.100842 22 H 2.177875 1.122503 2.152654 3.380428 3.828108 23 H 1.122471 2.177917 3.296902 3.827967 3.380308 16 17 18 19 20 16 H 0.000000 17 H 2.594227 0.000000 18 H 4.216998 2.256596 0.000000 19 H 4.898276 4.217233 2.594465 0.000000 20 H 4.302954 4.531131 3.858812 2.505173 0.000000 21 H 2.505131 3.858998 4.530837 4.302938 2.498749 22 H 4.172649 2.898718 1.800053 2.490617 4.304403 23 H 2.490562 1.800065 2.898947 4.172439 4.923788 21 22 23 21 H 0.000000 22 H 4.923927 0.000000 23 H 4.304272 2.287966 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 -1.463598 -1.138951 -0.246184 2 6 0 -0.282597 -0.697284 -1.041435 3 6 0 -0.282522 0.697231 -1.041420 4 6 0 -1.463509 1.139036 -0.246238 5 1 0 0.177451 -1.360374 -1.777353 6 1 0 0.177701 1.360332 -1.777164 7 8 0 -1.941727 -2.220244 0.055403 8 8 0 -1.941564 2.220369 0.055335 9 8 0 -2.150085 0.000069 0.220238 10 6 0 1.316250 -1.362931 0.315253 11 6 0 2.404342 -0.760980 -0.504677 12 6 0 2.404271 0.761444 -0.504217 13 6 0 1.315910 1.362824 0.315782 14 6 0 0.821025 0.704878 1.423206 15 6 0 0.821218 -0.705538 1.422932 16 1 0 1.167136 -2.449194 0.200022 17 1 0 3.381910 -1.128145 -0.082147 18 1 0 3.381725 1.128451 -0.081260 19 1 0 1.166421 2.449081 0.200898 20 1 0 0.282272 1.248825 2.214242 21 1 0 0.282540 -1.249924 2.213705 22 1 0 2.352679 1.144490 -1.558080 23 1 0 2.352434 -1.143476 -1.558690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582843 0.8609366 0.6516283 ********************************************************************** 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 -- -1.55513 -1.45833 -1.44323 -1.36893 -1.23471 Alpha occ. eigenvalues -- -1.19129 -1.18539 -0.97059 -0.89562 -0.86705 Alpha occ. eigenvalues -- -0.83318 -0.81398 -0.68209 -0.66110 -0.64647 Alpha occ. eigenvalues -- -0.64451 -0.63030 -0.60005 -0.58855 -0.57215 Alpha occ. eigenvalues -- -0.55345 -0.54821 -0.54308 -0.53068 -0.52258 Alpha occ. eigenvalues -- -0.47832 -0.47234 -0.45792 -0.45413 -0.44483 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37131 -0.34395 Alpha virt. eigenvalues -- -0.03721 -0.01906 0.03059 0.05418 0.06701 Alpha virt. eigenvalues -- 0.06767 0.09045 0.10408 0.11489 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13842 0.14087 Alpha virt. eigenvalues -- 0.14371 0.14588 0.15078 0.15319 0.15493 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18487 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678397 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198831 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678397 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.822571 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822574 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.261968 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.261971 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258242 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.099710 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138279 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138276 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.099721 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149979 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.149965 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861461 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900384 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900386 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861446 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847816 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.911500 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.911497 Mulliken atomic charges: 1 1 C 0.321603 2 C -0.198811 3 C -0.198831 4 C 0.321603 5 H 0.177429 6 H 0.177426 7 O -0.261968 8 O -0.261971 9 O -0.258242 10 C -0.099710 11 C -0.138279 12 C -0.138276 13 C -0.099721 14 C -0.149979 15 C -0.149965 16 H 0.138539 17 H 0.099616 18 H 0.099614 19 H 0.138554 20 H 0.152184 21 H 0.152181 22 H 0.088500 23 H 0.088503 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321603 2 C -0.021382 3 C -0.021405 4 C 0.321603 7 O -0.261968 8 O -0.261971 9 O -0.258242 10 C 0.038830 11 C 0.049840 12 C 0.049838 13 C 0.038833 14 C 0.002206 15 C 0.002216 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6439 Y= -0.0003 Z= -2.0380 Tot= 6.0006 N-N= 4.688776313138D+02 E-N=-8.398936766083D+02 KE=-4.712771181849D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C10H10O3|SP4109|13-Dec-2011|0||# opt=m odredundant am1 geom=connectivity||Title Card Required||0,1|C,-2.11862 51405,4.9137347304,-0.8620695851|C,-1.6004402734,3.5867641223,-0.42287 61279|C,-0.2129424397,3.6940139594,-0.3333380594|C,0.1479083445,5.0888 906963,-0.7158826596|H,-2.1868359132,2.6778633368,-0.5743617196|H,0.52 01650962,2.8871648548,-0.3994927744|O,-3.2243156601,5.3658602254,-1.11 06383335|O,1.1939664078,5.7073388316,-0.8256518832|O,-1.0315210788,5.7 956515353,-1.0251859768|C,-2.3998917372,3.5645479608,1.6266084104|C,-1 .7196845684,2.2898763183,1.9886946228|C,-0.2049646023,2.407402012,2.08 66069573|C,0.3120990394,3.774873232,1.8015602899|C,-0.4530839316,4.889 9709446,2.075867841|C,-1.856377871,4.7811287952,1.9853542852|H,-3.4690 315769,3.4869624314,1.3689220642|H,-2.1280930995,1.9663506871,2.987451 5839|H,0.1170633047,2.1407590704,3.1326483688|H,1.4045175025,3.8649337 598,1.6831890975|H,0.0093074049,5.8820333121,2.1936676081|H,-2.4768181 955,5.6892118133,2.0332193409|H,0.2817627307,1.6590775604,1.4060775321 |H,-1.9946328628,1.4827414805,1.2587104474||Version=IA32W-G09RevB.01|S tate=1-A|HF=-0.0523881|RMSD=3.957e-009|RMSF=2.722e-003|Dipole=0.078474 4,-2.0255352,1.2101368|PG=C01 [X(C10H10O3)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 17:42:08 2011.