Entering Link 1 = C:\G09W\l1.exe PID= 1140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\ Malaeic\nummer 1\diels_alder_2_mal_321G_HF_Freeze.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------------------- diels alder 2 mal 321G HF freze ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37829 -1.74342 0. C 1.14794 -1.74342 0. C 0.27744 0.66471 0. C -0.89603 -0.31118 0.00078 H -0.75158 -2.29012 -0.9032 H -0.75161 -2.29111 0.90259 H -1.53373 -0.12896 -0.9015 H -1.53214 -0.12937 0.90428 C 1.64644 -1.01152 -1.24306 H 2.76616 -1.01849 -1.25645 C 1.12808 0.4205 -1.24345 H 1.98383 1.14261 -1.25811 H -0.10365 1.71896 0.00003 H 1.52902 -2.79767 0. C 1.55459 0.52098 1.82155 H 2.41098 1.2424 1.83441 C 2.07178 -0.91146 1.82188 H 3.19149 -0.91941 1.83579 C 1.58863 -1.65248 3.08246 C -0.00805 0.28989 3.128 O 0.15024 -1.21471 3.41562 O 1.61506 -3.06255 2.84601 O -1.21577 0.76543 3.72815 The following ModRedundant input section has been read: B 3 15 F B 2 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,14) 1.121 estimate D2E/DX2 ! ! R7 R(2,17) 2.2056 Frozen ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.5262 estimate D2E/DX2 ! ! R10 R(3,13) 1.121 estimate D2E/DX2 ! ! R11 R(3,15) 2.2293 Frozen ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.1198 estimate D2E/DX2 ! ! R15 R(9,11) 1.5229 estimate D2E/DX2 ! ! R16 R(11,12) 1.1198 estimate D2E/DX2 ! ! R17 R(15,16) 1.1198 estimate D2E/DX2 ! ! R18 R(15,17) 1.523 estimate D2E/DX2 ! ! R19 R(15,20) 2.0499 estimate D2E/DX2 ! ! R20 R(17,18) 1.1198 estimate D2E/DX2 ! ! R21 R(17,19) 1.54 estimate D2E/DX2 ! ! R22 R(19,21) 1.54 estimate D2E/DX2 ! ! R23 R(19,22) 1.43 estimate D2E/DX2 ! ! R24 R(20,21) 1.54 estimate D2E/DX2 ! ! R25 R(20,23) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.474 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2554 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,17) 114.7621 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.8745 estimate D2E/DX2 ! ! A11 A(9,2,17) 110.7973 estimate D2E/DX2 ! ! A12 A(14,2,17) 102.26 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,15) 113.5053 estimate D2E/DX2 ! ! A16 A(11,3,13) 109.8752 estimate D2E/DX2 ! ! A17 A(11,3,15) 109.6384 estimate D2E/DX2 ! ! A18 A(13,3,15) 104.795 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2561 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2558 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.4746 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4724 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.4716 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.8738 estimate D2E/DX2 ! ! A27 A(10,9,11) 110.2543 estimate D2E/DX2 ! ! A28 A(3,11,9) 109.8742 estimate D2E/DX2 ! ! A29 A(3,11,12) 109.4759 estimate D2E/DX2 ! ! A30 A(9,11,12) 110.2576 estimate D2E/DX2 ! ! A31 A(3,15,16) 113.9518 estimate D2E/DX2 ! ! A32 A(3,15,17) 104.7954 estimate D2E/DX2 ! ! A33 A(3,15,20) 95.2385 estimate D2E/DX2 ! ! A34 A(16,15,17) 110.2564 estimate D2E/DX2 ! ! A35 A(16,15,20) 130.4126 estimate D2E/DX2 ! ! A36 A(17,15,20) 98.7836 estimate D2E/DX2 ! ! A37 A(2,17,15) 102.2608 estimate D2E/DX2 ! ! A38 A(2,17,18) 115.2389 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.2984 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.2578 estimate D2E/DX2 ! ! A41 A(15,17,19) 110.2562 estimate D2E/DX2 ! ! A42 A(18,17,19) 107.4643 estimate D2E/DX2 ! ! A43 A(17,19,21) 109.4712 estimate D2E/DX2 ! ! A44 A(17,19,22) 109.4712 estimate D2E/DX2 ! ! A45 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! A46 A(15,20,21) 98.6743 estimate D2E/DX2 ! ! A47 A(15,20,23) 150.9027 estimate D2E/DX2 ! ! A48 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A49 A(19,21,20) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 65.4249 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -173.3579 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2401 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 58.7508 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -55.793 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.8008 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.693 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0551 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5613 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.8001 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4515 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0547 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -179.3055 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 59.4798 estimate D2E/DX2 ! ! D21 D(14,2,9,10) -58.817 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.9683 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 53.4445 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -67.7702 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -61.1215 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 179.2639 estimate D2E/DX2 ! ! D27 D(1,2,17,19) 56.5884 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 62.9311 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -56.6835 estimate D2E/DX2 ! ! D30 D(9,2,17,19) -179.359 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 179.9753 estimate D2E/DX2 ! ! D32 D(14,2,17,18) 60.3607 estimate D2E/DX2 ! ! D33 D(14,2,17,19) -62.3148 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 59.4794 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -61.7392 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -179.3038 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 179.9705 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 58.7519 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -58.8127 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -63.0725 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 175.7089 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 58.1444 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -59.5417 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 179.2366 estimate D2E/DX2 ! ! D45 D(13,3,11,9) 179.9679 estimate D2E/DX2 ! ! D46 D(13,3,11,12) 58.7461 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 65.3033 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -55.9185 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -179.3057 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 60.086 estimate D2E/DX2 ! ! D51 D(4,3,15,20) -40.448 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 58.4603 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -62.148 estimate D2E/DX2 ! ! D54 D(11,3,15,20) -162.682 estimate D2E/DX2 ! ! D55 D(13,3,15,16) -59.418 estimate D2E/DX2 ! ! D56 D(13,3,15,17) 179.9737 estimate D2E/DX2 ! ! D57 D(13,3,15,20) 79.4396 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0517 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 120.8031 estimate D2E/DX2 ! ! D60 D(10,9,11,3) -120.6921 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0593 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0297 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 123.0765 estimate D2E/DX2 ! ! D64 D(3,15,17,19) -118.4213 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -122.9981 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0487 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 118.5509 estimate D2E/DX2 ! ! D68 D(20,15,17,2) 97.8673 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -139.0859 estimate D2E/DX2 ! ! D70 D(20,15,17,19) -20.5838 estimate D2E/DX2 ! ! D71 D(3,15,20,21) 105.3572 estimate D2E/DX2 ! ! D72 D(3,15,20,23) -59.9995 estimate D2E/DX2 ! ! D73 D(16,15,20,21) -126.8004 estimate D2E/DX2 ! ! D74 D(16,15,20,23) 67.8429 estimate D2E/DX2 ! ! D75 D(17,15,20,21) -0.5243 estimate D2E/DX2 ! ! D76 D(17,15,20,23) -165.881 estimate D2E/DX2 ! ! D77 D(2,17,19,21) -75.0662 estimate D2E/DX2 ! ! D78 D(2,17,19,22) 44.9338 estimate D2E/DX2 ! ! D79 D(15,17,19,21) 37.691 estimate D2E/DX2 ! ! D80 D(15,17,19,22) 157.691 estimate D2E/DX2 ! ! D81 D(18,17,19,21) 157.8904 estimate D2E/DX2 ! ! D82 D(18,17,19,22) -82.1096 estimate D2E/DX2 ! ! D83 D(17,19,21,20) -37.8523 estimate D2E/DX2 ! ! D84 D(22,19,21,20) -157.8522 estimate D2E/DX2 ! ! D85 D(15,20,21,19) 21.3421 estimate D2E/DX2 ! ! D86 D(23,20,21,19) -166.1503 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378289 -1.743421 0.000000 2 6 0 1.147944 -1.743421 0.000000 3 6 0 0.277438 0.664710 0.000000 4 6 0 -0.896027 -0.311179 0.000781 5 1 0 -0.751581 -2.290118 -0.903203 6 1 0 -0.751613 -2.291105 0.902587 7 1 0 -1.533734 -0.128957 -0.901503 8 1 0 -1.532138 -0.129370 0.904278 9 6 0 1.646441 -1.011516 -1.243064 10 1 0 2.766161 -1.018486 -1.256450 11 6 0 1.128077 0.420497 -1.243446 12 1 0 1.983835 1.142610 -1.258114 13 1 0 -0.103650 1.718965 0.000032 14 1 0 1.529020 -2.797672 0.000002 15 6 0 1.554590 0.520984 1.821551 16 1 0 2.410983 1.242397 1.834407 17 6 0 2.071781 -0.911458 1.821878 18 1 0 3.191491 -0.919409 1.835793 19 6 0 1.588634 -1.652479 3.082456 20 6 0 -0.008053 0.289886 3.127996 21 8 0 0.150245 -1.214712 3.415617 22 8 0 1.615060 -3.062548 2.846011 23 8 0 -1.215768 0.765431 3.728148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 2.486046 1.526235 2.495819 2.915779 2.738766 10 H 3.462913 2.173206 3.256618 3.936056 3.757172 11 C 2.915105 2.495815 1.526232 2.486051 3.316069 12 H 3.935944 3.257413 2.173253 3.462936 4.403644 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 3.490215 2.934440 2.229310 3.164368 4.543678 16 H 4.478861 3.724974 2.872418 4.088044 5.474942 17 C 3.164530 2.205647 3.003866 3.533358 4.159104 18 H 4.097861 2.867964 3.790947 4.521617 4.992871 19 C 3.657676 3.115127 4.073099 4.179635 4.665691 20 C 3.749103 3.905768 3.163283 3.305942 4.843534 21 O 3.496473 3.597412 3.900621 3.684042 4.541145 22 O 3.716627 3.171447 4.876625 4.687316 4.500472 23 O 4.571083 5.077456 4.017324 3.892889 5.567878 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.462922 3.317994 3.936067 0.000000 10 H 4.319228 4.405263 4.892305 1.119822 0.000000 11 C 3.935921 2.739354 3.462920 1.522945 2.180404 12 H 4.893026 3.757306 4.319252 2.180440 2.298341 13 H 4.161144 2.504540 2.504911 3.473274 4.160313 14 H 2.504507 4.161155 4.160317 2.179301 2.504934 15 C 3.751122 4.168356 3.285155 3.427661 3.648556 16 H 4.832799 4.992656 4.277276 3.890434 3.845925 17 C 3.274153 4.585723 3.800248 3.095932 3.157487 18 H 4.277908 5.517731 4.878991 3.446016 3.122930 19 C 3.261354 5.286042 4.099213 4.373134 4.540333 20 C 3.488100 4.328972 2.728284 4.851512 5.350838 21 O 2.878765 4.759430 3.211729 4.897264 5.358146 22 O 3.158032 5.706551 4.720034 4.574741 4.725824 23 O 4.188275 4.725960 2.979094 6.005225 6.624525 11 12 13 14 15 11 C 0.000000 12 H 1.119814 0.000000 13 H 2.179314 2.504538 0.000000 14 H 3.473259 4.161194 4.802668 0.000000 15 C 3.096162 3.170963 2.739133 3.785786 0.000000 16 H 3.434319 3.123476 3.148878 4.523833 1.119826 17 C 3.472880 3.703145 3.869205 2.677989 1.522950 18 H 3.941413 3.909299 4.603150 3.108346 2.180454 19 C 4.819001 5.177765 4.871530 3.288852 2.512963 20 C 4.518557 4.892108 3.440286 4.656174 2.049893 21 O 5.033580 5.546420 4.509672 4.009140 2.743332 22 O 5.393739 5.887546 5.823782 2.859603 3.727584 23 O 5.507207 5.936542 4.005606 5.841972 3.371906 16 17 18 19 20 16 H 0.000000 17 C 2.180437 0.000000 18 H 2.298391 1.119825 0.000000 19 C 3.257943 1.540000 2.158868 0.000000 20 C 2.903857 2.734023 3.656401 2.514810 0.000000 21 O 3.694394 2.514810 3.439800 1.540000 1.540000 22 O 4.493261 2.425826 2.845825 1.430000 3.735349 23 O 4.119111 4.153769 5.083663 3.758707 1.430000 21 22 23 21 O 0.000000 22 O 2.425826 0.000000 23 O 2.425826 4.842022 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 1.124075 0.149913 1.614712 2 6 0 1.304830 1.101949 0.435583 3 6 0 1.375832 -1.322775 -0.384508 4 6 0 1.165530 -1.292185 1.126854 5 1 0 1.934808 0.328397 2.366281 6 1 0 0.146411 0.360846 2.118369 7 1 0 1.996735 -1.848201 1.630774 8 1 0 0.208581 -1.815185 1.381251 9 6 0 2.647821 0.819169 -0.232102 10 1 0 2.793184 1.522841 -1.091006 11 6 0 2.690337 -0.623161 -0.719173 12 1 0 2.858417 -0.653873 -1.825876 13 1 0 1.406885 -2.384287 -0.743549 14 1 0 1.273742 2.163450 0.794626 15 6 0 -0.287235 -0.381829 -1.532836 16 1 0 -0.146387 -0.411115 -2.643383 17 6 0 -0.329866 1.060103 -1.044584 18 1 0 -0.211612 1.765014 -1.906631 19 6 0 -1.689043 1.359888 -0.385519 20 6 0 -1.782816 -1.153064 -0.362156 21 8 0 -2.157683 0.126425 0.408549 22 8 0 -1.553697 2.474053 0.500607 23 8 0 -2.485815 -2.267470 0.193534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0834591 0.7224380 0.5710816 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 760.9087083160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.123341905 A.U. after 21 cycles Convg = 0.7001D-08 -V/T = 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54033 -20.49708 -20.47924 -11.40162 -11.37957 Alpha occ. eigenvalues -- -11.31944 -11.27061 -11.26331 -11.26212 -11.24838 Alpha occ. eigenvalues -- -11.24274 -11.20009 -11.19850 -1.39202 -1.30184 Alpha occ. eigenvalues -- -1.26736 -1.15963 -1.07504 -1.02998 -1.02279 Alpha occ. eigenvalues -- -0.89258 -0.84175 -0.83680 -0.78849 -0.74742 Alpha occ. eigenvalues -- -0.69977 -0.68554 -0.66992 -0.64293 -0.60645 Alpha occ. eigenvalues -- -0.59654 -0.57831 -0.56879 -0.56579 -0.56172 Alpha occ. eigenvalues -- -0.53908 -0.53020 -0.51814 -0.49756 -0.48126 Alpha occ. eigenvalues -- -0.46746 -0.45686 -0.45376 -0.42569 -0.41739 Alpha occ. eigenvalues -- -0.35806 -0.34739 Alpha virt. eigenvalues -- -0.01215 0.03990 0.07716 0.09582 0.12057 Alpha virt. eigenvalues -- 0.20208 0.21614 0.24003 0.26121 0.28337 Alpha virt. eigenvalues -- 0.29893 0.30472 0.31291 0.32186 0.33084 Alpha virt. eigenvalues -- 0.34483 0.35120 0.35996 0.36591 0.38907 Alpha virt. eigenvalues -- 0.41623 0.42929 0.44834 0.45753 0.46965 Alpha virt. eigenvalues -- 0.50971 0.53634 0.54946 0.81488 0.87381 Alpha virt. eigenvalues -- 0.87990 0.92282 0.94319 0.94501 0.95462 Alpha virt. eigenvalues -- 0.97215 0.97460 0.98282 0.99201 0.99772 Alpha virt. eigenvalues -- 1.00473 1.02198 1.03995 1.04533 1.05601 Alpha virt. eigenvalues -- 1.09047 1.09722 1.12524 1.16534 1.18317 Alpha virt. eigenvalues -- 1.19936 1.20510 1.21992 1.23472 1.24699 Alpha virt. eigenvalues -- 1.26798 1.27723 1.29675 1.31239 1.32280 Alpha virt. eigenvalues -- 1.33196 1.34691 1.36943 1.40719 1.42474 Alpha virt. eigenvalues -- 1.50321 1.52278 1.65261 1.72747 1.74237 Alpha virt. eigenvalues -- 1.77789 1.86282 1.88533 1.89520 1.90305 Alpha virt. eigenvalues -- 1.95379 1.96687 1.98785 2.00476 2.04432 Alpha virt. eigenvalues -- 2.09462 2.19139 2.26843 2.28811 2.36230 Alpha virt. eigenvalues -- 2.61478 3.03202 3.19680 3.40197 3.51606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.584447 0.235067 -0.075242 0.170191 0.387482 0.381153 2 C 0.235067 5.417659 -0.071129 -0.076062 -0.040302 -0.039365 3 C -0.075242 -0.071129 5.427113 0.231728 0.003343 0.002901 4 C 0.170191 -0.076062 0.231728 5.594596 -0.043619 -0.036786 5 H 0.387482 -0.040302 0.003343 -0.043619 0.470662 -0.018435 6 H 0.381153 -0.039365 0.002901 -0.036786 -0.018435 0.443840 7 H -0.043241 0.003373 -0.041702 0.389649 -0.005009 0.001724 8 H -0.037464 0.003010 -0.041100 0.379079 0.001717 -0.004978 9 C -0.117005 0.314209 -0.080842 0.003511 -0.002947 0.003779 10 H 0.003817 -0.052327 0.004470 -0.000238 0.000049 -0.000045 11 C 0.003124 -0.080358 0.320208 -0.115615 0.000642 -0.000239 12 H -0.000250 0.004481 -0.052256 0.003809 -0.000003 0.000004 13 H 0.003375 0.000496 0.383317 -0.043214 -0.000049 -0.000056 14 H -0.041701 0.377898 0.000523 0.003312 -0.001160 -0.001838 15 C -0.000826 -0.031797 0.213927 -0.008736 -0.000029 0.000309 16 H -0.000001 0.001544 -0.009036 0.000079 0.000001 -0.000002 17 C -0.008106 0.203821 -0.022488 -0.000689 0.000755 -0.001442 18 H 0.000069 -0.005967 0.000868 -0.000007 -0.000001 0.000018 19 C -0.001147 -0.008913 0.001244 0.000109 -0.000007 0.000771 20 C 0.000503 0.001487 -0.008877 -0.005642 0.000007 -0.000236 21 O 0.000258 -0.000803 0.000118 0.000040 0.000008 0.002758 22 O -0.000470 -0.002975 0.000000 0.000006 -0.000013 0.000894 23 O 0.000009 0.000000 0.000088 -0.000703 0.000000 -0.000013 7 8 9 10 11 12 1 C -0.043241 -0.037464 -0.117005 0.003817 0.003124 -0.000250 2 C 0.003373 0.003010 0.314209 -0.052327 -0.080358 0.004481 3 C -0.041702 -0.041100 -0.080842 0.004470 0.320208 -0.052256 4 C 0.389649 0.379079 0.003511 -0.000238 -0.115615 0.003809 5 H -0.005009 0.001717 -0.002947 0.000049 0.000642 -0.000003 6 H 0.001724 -0.004978 0.003779 -0.000045 -0.000239 0.000004 7 H 0.468998 -0.018393 0.000611 -0.000003 -0.002339 0.000054 8 H -0.018393 0.454988 -0.000240 0.000004 0.003758 -0.000046 9 C 0.000611 -0.000240 5.452912 0.378817 0.387772 -0.047254 10 H -0.000003 0.000004 0.378817 0.475776 -0.047606 -0.001914 11 C -0.002339 0.003758 0.387772 -0.047606 5.436125 0.377121 12 H 0.000054 -0.000046 -0.047254 -0.001914 0.377121 0.477154 13 H -0.000833 -0.002078 0.003737 -0.000072 -0.045144 -0.002872 14 H -0.000046 -0.000057 -0.041411 -0.002878 0.003695 -0.000067 15 C 0.000697 -0.001128 -0.012769 -0.000296 -0.014861 0.002644 16 H -0.000003 0.000015 0.000095 0.000044 -0.000603 0.000056 17 C -0.000015 0.000260 -0.016678 0.002451 -0.010840 -0.000225 18 H 0.000000 -0.000001 -0.000512 0.000187 -0.000039 0.000024 19 C 0.000000 -0.000021 0.000229 -0.000016 0.000098 0.000003 20 C 0.000008 0.006097 0.000062 0.000002 0.000060 -0.000009 21 O 0.000001 -0.000434 -0.000001 0.000000 -0.000001 0.000000 22 O 0.000000 -0.000001 0.000067 -0.000001 0.000001 0.000000 23 O 0.000000 0.002496 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003375 -0.041701 -0.000826 -0.000001 -0.008106 0.000069 2 C 0.000496 0.377898 -0.031797 0.001544 0.203821 -0.005967 3 C 0.383317 0.000523 0.213927 -0.009036 -0.022488 0.000868 4 C -0.043214 0.003312 -0.008736 0.000079 -0.000689 -0.000007 5 H -0.000049 -0.001160 -0.000029 0.000001 0.000755 -0.000001 6 H -0.000056 -0.001838 0.000309 -0.000002 -0.001442 0.000018 7 H -0.000833 -0.000046 0.000697 -0.000003 -0.000015 0.000000 8 H -0.002078 -0.000057 -0.001128 0.000015 0.000260 -0.000001 9 C 0.003737 -0.041411 -0.012769 0.000095 -0.016678 -0.000512 10 H -0.000072 -0.002878 -0.000296 0.000044 0.002451 0.000187 11 C -0.045144 0.003695 -0.014861 -0.000603 -0.010840 -0.000039 12 H -0.002872 -0.000067 0.002644 0.000056 -0.000225 0.000024 13 H 0.473238 0.000004 -0.014040 0.000129 0.000172 -0.000008 14 H 0.000004 0.458410 0.000404 -0.000016 -0.017765 0.000101 15 C -0.014040 0.000404 5.450462 0.361075 0.196865 -0.041600 16 H 0.000129 -0.000016 0.361075 0.441096 -0.052628 -0.000719 17 C 0.000172 -0.017765 0.196865 -0.052628 5.642030 0.362350 18 H -0.000008 0.000101 -0.041600 -0.000719 0.362350 0.464347 19 C -0.000005 0.000025 -0.069526 0.002923 0.192363 -0.039654 20 C 0.000247 -0.000019 0.218748 -0.004348 -0.048389 0.001748 21 O 0.000000 -0.000002 -0.029455 0.000204 -0.045140 0.001113 22 O 0.000000 0.003426 0.002166 -0.000013 -0.055522 0.000914 23 O 0.000016 0.000000 -0.007003 0.000003 0.000127 0.000000 19 20 21 22 23 1 C -0.001147 0.000503 0.000258 -0.000470 0.000009 2 C -0.008913 0.001487 -0.000803 -0.002975 0.000000 3 C 0.001244 -0.008877 0.000118 0.000000 0.000088 4 C 0.000109 -0.005642 0.000040 0.000006 -0.000703 5 H -0.000007 0.000007 0.000008 -0.000013 0.000000 6 H 0.000771 -0.000236 0.002758 0.000894 -0.000013 7 H 0.000000 0.000008 0.000001 0.000000 0.000000 8 H -0.000021 0.006097 -0.000434 -0.000001 0.002496 9 C 0.000229 0.000062 -0.000001 0.000067 0.000000 10 H -0.000016 0.000002 0.000000 -0.000001 0.000000 11 C 0.000098 0.000060 -0.000001 0.000001 0.000000 12 H 0.000003 -0.000009 0.000000 0.000000 0.000000 13 H -0.000005 0.000247 0.000000 0.000000 0.000016 14 H 0.000025 -0.000019 -0.000002 0.003426 0.000000 15 C -0.069526 0.218748 -0.029455 0.002166 -0.007003 16 H 0.002923 -0.004348 0.000204 -0.000013 0.000003 17 C 0.192363 -0.048389 -0.045140 -0.055522 0.000127 18 H -0.039654 0.001748 0.001113 0.000914 0.000000 19 C 4.848484 -0.052444 0.211059 0.340730 0.000411 20 C -0.052444 4.751458 0.168012 0.000447 0.384731 21 O 0.211059 0.168012 8.284948 -0.026290 -0.027679 22 O 0.340730 0.000447 -0.026290 8.157631 0.000000 23 O 0.000411 0.384731 -0.027679 0.000000 8.152971 Mulliken atomic charges: 1 1 C -0.444040 2 C -0.153046 3 C -0.187175 4 C -0.444796 5 H 0.246910 6 H 0.265286 7 H 0.246468 8 H 0.254518 9 C -0.226141 10 H 0.239781 11 C -0.214960 12 H 0.239548 13 H 0.243640 14 H 0.259162 15 C -0.215232 16 H 0.260105 17 C -0.321266 18 H 0.256768 19 C 0.573283 20 C 0.586349 21 O -0.538714 22 O -0.420995 23 O -0.505453 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068156 2 C 0.106116 3 C 0.056465 4 C 0.056189 9 C 0.013640 11 C 0.024589 15 C 0.044873 17 C -0.064498 19 C 0.573283 20 C 0.586349 21 O -0.538714 22 O -0.420995 23 O -0.505453 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2162.6802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7740 Y= 0.5711 Z= -4.2245 Tot= 7.1771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6095 YY= -89.8433 ZZ= -68.5110 XY= -4.1410 XZ= 6.0068 YZ= -3.4498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6216 YY= -6.8554 ZZ= 14.4770 XY= -4.1410 XZ= 6.0068 YZ= -3.4498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8491 YYY= -0.7101 ZZZ= -5.2265 XYY= 30.1647 XXY= 16.1507 XXZ= -14.5498 XZZ= 0.5677 YZZ= 2.4886 YYZ= -6.5822 XYZ= 1.8715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1644.7947 YYYY= -964.4689 ZZZZ= -432.6709 XXXY= -40.3008 XXXZ= 8.9932 YYYX= -11.6167 YYYZ= -13.0616 ZZZX= -10.8825 ZZZY= -2.9911 XXYY= -464.4968 XXZZ= -312.2014 YYZZ= -216.4608 XXYZ= -8.8522 YYXZ= 13.0264 ZZXY= 2.6682 N-N= 7.609087083160D+02 E-N=-2.935703342987D+03 KE= 6.002939863456D+02 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 -0.013314840 -0.028340507 0.031596433 2 6 0.023372655 -0.051589601 -0.046907235 3 6 -0.007213200 0.048947715 -0.040087902 4 6 -0.028869617 0.013626572 0.028499068 5 1 0.015023524 0.008801879 0.019659384 6 1 0.007961616 0.010895714 -0.019957819 7 1 0.016592945 0.002479637 0.019792723 8 1 0.011407516 -0.003255620 -0.020865406 9 6 0.010510388 0.110613994 0.093169914 10 1 -0.025870549 -0.012418904 -0.033018494 11 6 0.081367257 -0.079762178 0.094480322 12 1 -0.027997551 -0.006576692 -0.033630718 13 1 0.015862807 -0.023413687 0.014285238 14 1 -0.002441857 0.028633798 0.016896334 15 6 -0.053975008 -0.042893314 -0.024789780 16 1 -0.042310906 0.003997266 0.009127401 17 6 -0.003635541 0.051324747 0.009128369 18 1 -0.027144803 -0.008182487 -0.018819916 19 6 -0.126262258 -0.183104050 -0.119584090 20 6 -0.108884781 -0.015769709 0.067386481 21 8 0.083842139 0.065004332 -0.010723578 22 8 0.018417413 0.159634745 0.065077977 23 8 0.183562650 -0.048653651 -0.100714706 ------------------------------------------------------------------- Cartesian Forces: Max 0.183562650 RMS 0.059455254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.213477220 RMS 0.029612527 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 --- 0.00282 0.00368 0.00599 0.00663 0.00858 Eigenvalues --- 0.02093 0.02181 0.02304 0.03034 0.03130 Eigenvalues --- 0.03634 0.03924 0.04316 0.04508 0.04588 Eigenvalues --- 0.04801 0.05008 0.05088 0.05173 0.05519 Eigenvalues --- 0.05603 0.06179 0.07122 0.07582 0.07900 Eigenvalues --- 0.07900 0.08271 0.08585 0.08646 0.09402 Eigenvalues --- 0.10171 0.11486 0.11798 0.13036 0.14687 Eigenvalues --- 0.17272 0.18952 0.20714 0.24167 0.25386 Eigenvalues --- 0.26466 0.27256 0.27597 0.27765 0.28074 Eigenvalues --- 0.28171 0.29731 0.29835 0.29926 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.40989 Eigenvalues --- 0.409891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50053034D-01 EMin= 2.82480217D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.03128976 RMS(Int)= 0.00078125 Iteration 2 RMS(Cart)= 0.00096933 RMS(Int)= 0.00024223 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00024222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024222 Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00773 0.00000 -0.00460 -0.00460 2.87956 R2 2.87795 0.00866 0.00000 0.01287 0.01284 2.89079 R3 2.11616 -0.02516 0.00000 -0.02133 -0.02133 2.09483 R4 2.11615 -0.02407 0.00000 -0.02040 -0.02040 2.09574 R5 2.88417 -0.03091 0.00000 -0.02903 -0.02892 2.85524 R6 2.11840 -0.02776 0.00000 -0.02358 -0.02358 2.09482 R7 4.16807 -0.07212 0.00000 0.00000 0.00000 4.16807 R8 2.88416 -0.00359 0.00000 -0.00166 -0.00169 2.88247 R9 2.88416 -0.02977 0.00000 -0.02717 -0.02707 2.85709 R10 2.11842 -0.02741 0.00000 -0.02329 -0.02329 2.09513 R11 4.21279 -0.07054 0.00000 0.00000 0.00000 4.21279 R12 2.11615 -0.02499 0.00000 -0.02119 -0.02119 2.09496 R13 2.11615 -0.02384 0.00000 -0.02021 -0.02021 2.09594 R14 2.11616 -0.02540 0.00000 -0.02153 -0.02153 2.09463 R15 2.87795 -0.07023 0.00000 -0.06563 -0.06534 2.81261 R16 2.11614 -0.02520 0.00000 -0.02136 -0.02136 2.09478 R17 2.11617 -0.02968 0.00000 -0.02516 -0.02516 2.09101 R18 2.87796 -0.03745 0.00000 -0.03074 -0.03111 2.84684 R19 3.87374 -0.08904 0.00000 -0.12118 -0.12122 3.75251 R20 2.11616 -0.02732 0.00000 -0.02316 -0.02316 2.09300 R21 2.91018 -0.02156 0.00000 -0.02297 -0.02300 2.88718 R22 2.91018 -0.07618 0.00000 -0.07291 -0.07279 2.83738 R23 2.70231 -0.16783 0.00000 -0.12200 -0.12200 2.58031 R24 2.91018 -0.06220 0.00000 -0.05701 -0.05691 2.85326 R25 2.70231 -0.21348 0.00000 -0.15518 -0.15518 2.54713 A1 1.91767 -0.00567 0.00000 -0.00044 -0.00061 1.91706 A2 1.91065 -0.00480 0.00000 -0.00987 -0.00982 1.90083 A3 1.91068 0.00359 0.00000 0.00336 0.00338 1.91406 A4 1.92433 0.00110 0.00000 -0.00025 -0.00029 1.92404 A5 1.92432 0.00677 0.00000 0.00713 0.00722 1.93154 A6 1.87569 -0.00090 0.00000 -0.00002 -0.00004 1.87565 A7 1.90352 0.02235 0.00000 0.02558 0.02492 1.92844 A8 1.91765 -0.00292 0.00000 0.00226 0.00192 1.91957 A9 2.00298 -0.00888 0.00000 -0.01767 -0.01744 1.98553 A10 1.91767 0.01262 0.00000 0.01824 0.01808 1.93575 A11 1.93378 -0.02781 0.00000 -0.03113 -0.03091 1.90286 A12 1.78477 0.00424 0.00000 0.00274 0.00281 1.78758 A13 1.90353 0.01972 0.00000 0.02268 0.02204 1.92557 A14 1.91767 -0.00395 0.00000 0.00081 0.00054 1.91820 A15 1.98104 -0.00699 0.00000 -0.01469 -0.01446 1.96658 A16 1.91768 0.01345 0.00000 0.01845 0.01835 1.93604 A17 1.91355 -0.02628 0.00000 -0.02971 -0.02947 1.88408 A18 1.82902 0.00382 0.00000 0.00246 0.00247 1.83149 A19 1.91766 -0.00427 0.00000 0.00029 0.00008 1.91774 A20 1.92433 0.00015 0.00000 -0.00131 -0.00133 1.92301 A21 1.92433 0.00669 0.00000 0.00751 0.00761 1.93194 A22 1.91069 -0.00354 0.00000 -0.00766 -0.00762 1.90307 A23 1.91065 0.00233 0.00000 0.00202 0.00207 1.91272 A24 1.87568 -0.00131 0.00000 -0.00095 -0.00098 1.87470 A25 1.91064 0.01929 0.00000 0.02944 0.02903 1.93967 A26 1.91766 0.01247 0.00000 0.01662 0.01660 1.93426 A27 1.92430 -0.00226 0.00000 0.00236 0.00166 1.92596 A28 1.91767 0.01286 0.00000 0.01844 0.01837 1.93604 A29 1.91071 0.01816 0.00000 0.02858 0.02815 1.93886 A30 1.92436 -0.00040 0.00000 0.00404 0.00328 1.92764 A31 1.98883 -0.00439 0.00000 -0.00461 -0.00464 1.98419 A32 1.82902 0.00238 0.00000 0.00122 0.00110 1.83012 A33 1.66223 0.00655 0.00000 0.00774 0.00784 1.67007 A34 1.92434 0.00902 0.00000 0.01373 0.01380 1.93814 A35 2.27613 -0.00853 0.00000 -0.01687 -0.01689 2.25923 A36 1.72410 -0.00368 0.00000 0.00084 0.00075 1.72485 A37 1.78479 0.00956 0.00000 0.00886 0.00882 1.79361 A38 2.01130 -0.01100 0.00000 -0.01406 -0.01402 1.99728 A39 1.94252 -0.01159 0.00000 -0.01585 -0.01577 1.92675 A40 1.92436 -0.00101 0.00000 0.00237 0.00235 1.92671 A41 1.92433 -0.00024 0.00000 -0.00031 -0.00038 1.92396 A42 1.87561 0.01381 0.00000 0.01835 0.01827 1.89388 A43 1.91063 -0.00035 0.00000 0.00045 -0.00043 1.91021 A44 1.91063 0.04492 0.00000 0.06053 0.05983 1.97047 A45 1.91063 0.01120 0.00000 0.02333 0.02184 1.93248 A46 1.72219 0.01197 0.00000 0.01904 0.01907 1.74126 A47 2.63375 -0.03835 0.00000 -0.04100 -0.04100 2.59275 A48 1.91063 0.02553 0.00000 0.02100 0.02098 1.93162 A49 1.91063 0.00778 0.00000 0.00532 0.00571 1.91634 D1 -1.03920 0.02612 0.00000 0.03719 0.03739 -1.00182 D2 3.14105 -0.00150 0.00000 -0.00253 -0.00248 3.13857 D3 1.14188 0.00053 0.00000 0.00324 0.00325 1.14512 D4 1.07643 0.02083 0.00000 0.03032 0.03046 1.10689 D5 -1.02650 -0.00678 0.00000 -0.00940 -0.00941 -1.03591 D6 -3.02567 -0.00475 0.00000 -0.00363 -0.00369 -3.02935 D7 3.12833 0.01904 0.00000 0.02650 0.02665 -3.12821 D8 1.02539 -0.00858 0.00000 -0.01322 -0.01322 1.01218 D9 -0.97377 -0.00655 0.00000 -0.00745 -0.00749 -0.98126 D10 0.00091 -0.00146 0.00000 -0.00229 -0.00227 -0.00136 D11 2.10837 -0.00851 0.00000 -0.01247 -0.01252 2.09585 D12 -2.10649 -0.00588 0.00000 -0.00980 -0.00982 -2.11631 D13 -2.10650 0.00746 0.00000 0.01041 0.01048 -2.09602 D14 0.00096 0.00041 0.00000 0.00023 0.00023 0.00119 D15 2.06928 0.00303 0.00000 0.00291 0.00294 2.07222 D16 2.10836 0.00368 0.00000 0.00617 0.00621 2.11457 D17 -2.06737 -0.00337 0.00000 -0.00401 -0.00404 -2.07141 D18 0.00095 -0.00074 0.00000 -0.00134 -0.00133 -0.00038 D19 -3.12947 0.00307 0.00000 0.00698 0.00692 -3.12255 D20 1.03812 -0.01431 0.00000 -0.02520 -0.02576 1.01235 D21 -1.02655 0.02115 0.00000 0.03689 0.03733 -0.98922 D22 3.14104 0.00377 0.00000 0.00472 0.00465 -3.13750 D23 0.93278 0.01810 0.00000 0.03337 0.03353 0.96632 D24 -1.18281 0.00072 0.00000 0.00120 0.00085 -1.18197 D25 -1.06677 -0.00704 0.00000 -0.00488 -0.00506 -1.07183 D26 3.12875 -0.00648 0.00000 -0.00639 -0.00647 3.12228 D27 0.98765 -0.00724 0.00000 -0.00746 -0.00778 0.97987 D28 1.09835 -0.00647 0.00000 -0.00943 -0.00932 1.08904 D29 -0.98931 -0.00591 0.00000 -0.01094 -0.01072 -1.00004 D30 -3.13041 -0.00666 0.00000 -0.01202 -0.01203 3.14074 D31 3.14116 -0.00178 0.00000 -0.00051 -0.00049 3.14068 D32 1.05349 -0.00122 0.00000 -0.00202 -0.00189 1.05160 D33 -1.08760 -0.00198 0.00000 -0.00309 -0.00320 -1.09080 D34 1.03811 -0.02508 0.00000 -0.03583 -0.03598 1.00213 D35 -1.07755 -0.02031 0.00000 -0.02951 -0.02958 -1.10713 D36 -3.12944 -0.01802 0.00000 -0.02507 -0.02516 3.12858 D37 3.14108 0.00131 0.00000 0.00145 0.00137 -3.14074 D38 1.02541 0.00608 0.00000 0.00777 0.00777 1.03319 D39 -1.02647 0.00836 0.00000 0.01221 0.01219 -1.01429 D40 -1.10082 -0.00092 0.00000 -0.00412 -0.00416 -1.10498 D41 3.06670 0.00385 0.00000 0.00220 0.00224 3.06894 D42 1.01481 0.00613 0.00000 0.00664 0.00666 1.02147 D43 -1.03920 0.01523 0.00000 0.02620 0.02675 -1.01245 D44 3.12827 -0.00398 0.00000 -0.00867 -0.00866 3.11960 D45 3.14103 -0.00047 0.00000 -0.00024 -0.00013 3.14091 D46 1.02531 -0.01968 0.00000 -0.03512 -0.03554 0.98978 D47 1.13976 0.00218 0.00000 0.00319 0.00357 1.14332 D48 -0.97596 -0.01703 0.00000 -0.03169 -0.03185 -1.00781 D49 -3.12947 0.01586 0.00000 0.02092 0.02102 -3.10845 D50 1.04870 0.00564 0.00000 0.00579 0.00590 1.05460 D51 -0.70595 0.00728 0.00000 0.00253 0.00270 -0.70325 D52 1.02032 0.01464 0.00000 0.02378 0.02371 1.04403 D53 -1.08469 0.00441 0.00000 0.00864 0.00859 -1.07610 D54 -2.83934 0.00605 0.00000 0.00538 0.00539 -2.83395 D55 -1.03704 0.00965 0.00000 0.01537 0.01532 -1.02172 D56 3.14113 -0.00057 0.00000 0.00023 0.00020 3.14133 D57 1.38648 0.00107 0.00000 -0.00303 -0.00300 1.38348 D58 0.00090 0.00072 0.00000 0.00020 0.00016 0.00106 D59 2.10841 0.03133 0.00000 0.05021 0.05022 2.15863 D60 -2.10647 -0.02985 0.00000 -0.04861 -0.04865 -2.15512 D61 0.00104 0.00076 0.00000 0.00140 0.00141 0.00245 D62 0.00052 0.00021 0.00000 -0.00022 -0.00021 0.00031 D63 2.14809 -0.00768 0.00000 -0.01043 -0.01040 2.13769 D64 -2.06684 0.00857 0.00000 0.01348 0.01347 -2.05338 D65 -2.14672 -0.00098 0.00000 -0.00305 -0.00304 -2.14976 D66 0.00085 -0.00887 0.00000 -0.01326 -0.01323 -0.01238 D67 2.06910 0.00739 0.00000 0.01065 0.01064 2.07974 D68 1.70811 0.00649 0.00000 0.00840 0.00848 1.71658 D69 -2.42751 -0.00140 0.00000 -0.00181 -0.00172 -2.42922 D70 -0.35925 0.01486 0.00000 0.02210 0.02215 -0.33710 D71 1.83883 0.00316 0.00000 0.00215 0.00195 1.84078 D72 -1.04719 -0.00009 0.00000 -0.00048 -0.00059 -1.04778 D73 -2.21309 -0.00265 0.00000 -0.00910 -0.00911 -2.22220 D74 1.18408 -0.00590 0.00000 -0.01173 -0.01165 1.17243 D75 -0.00915 0.00003 0.00000 -0.00066 -0.00076 -0.00991 D76 -2.89517 -0.00323 0.00000 -0.00329 -0.00330 -2.89847 D77 -1.31015 -0.02832 0.00000 -0.03960 -0.03985 -1.35000 D78 0.78424 0.01269 0.00000 0.02632 0.02671 0.81096 D79 0.65783 -0.02341 0.00000 -0.03797 -0.03825 0.61959 D80 2.75223 0.01761 0.00000 0.02795 0.02832 2.78055 D81 2.75571 -0.01634 0.00000 -0.02408 -0.02426 2.73145 D82 -1.43308 0.02467 0.00000 0.04184 0.04231 -1.39078 D83 -0.66065 0.02141 0.00000 0.03619 0.03636 -0.62429 D84 -2.75504 -0.04026 0.00000 -0.05251 -0.05238 -2.80742 D85 0.37249 -0.00653 0.00000 -0.01355 -0.01366 0.35883 D86 -2.89987 -0.01515 0.00000 -0.02289 -0.02295 -2.92282 Item Value Threshold Converged? Maximum Force 0.213477 0.000450 NO RMS Force 0.028686 0.000300 NO Maximum Displacement 0.215393 0.001800 NO RMS Displacement 0.031343 0.001200 NO Predicted change in Energy=-1.065148D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379616 -1.752726 0.005624 2 6 0 1.144062 -1.747050 -0.012769 3 6 0 0.265503 0.663334 0.001043 4 6 0 -0.904096 -0.315723 0.012705 5 1 0 -0.747714 -2.290890 -0.890886 6 1 0 -0.740086 -2.305398 0.896994 7 1 0 -1.536019 -0.134845 -0.880023 8 1 0 -1.533434 -0.132636 0.907450 9 6 0 1.655720 -0.981927 -1.210976 10 1 0 2.763596 -0.987629 -1.245506 11 6 0 1.145327 0.416173 -1.203400 12 1 0 1.987615 1.136069 -1.236522 13 1 0 -0.114124 1.704992 0.007061 14 1 0 1.526775 -2.787419 -0.014779 15 6 0 1.537344 0.504735 1.825074 16 1 0 2.372050 1.230711 1.849456 17 6 0 2.051852 -0.911134 1.815356 18 1 0 3.159372 -0.919355 1.821945 19 6 0 1.553843 -1.662812 3.048734 20 6 0 0.029841 0.272408 3.096544 21 8 0 0.165247 -1.202969 3.387533 22 8 0 1.589569 -3.019073 2.894745 23 8 0 -1.101787 0.762793 3.640354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523800 0.000000 3 C 2.500709 2.565542 0.000000 4 C 1.529740 2.498859 1.525336 0.000000 5 H 1.108534 2.155381 3.248012 2.177663 0.000000 6 H 1.109020 2.165510 3.259955 2.183500 1.787955 7 H 2.176965 3.245638 2.158435 1.108605 2.295664 8 H 2.183868 3.259160 2.165945 1.109124 2.917093 9 C 2.493360 1.510930 2.471554 2.914426 2.755420 10 H 3.468499 2.172384 3.243460 3.935291 3.762120 11 C 2.913986 2.469239 1.511907 2.492933 3.318051 12 H 3.935969 3.243691 2.172721 3.468467 4.398357 13 H 3.467896 3.674237 1.108695 2.169649 4.144251 14 H 2.169178 1.108531 3.674065 3.466867 2.487450 15 C 3.475811 2.933065 2.229310 3.149358 4.518124 16 H 4.457833 3.720604 2.859386 4.061803 5.444637 17 C 3.145702 2.205647 2.993614 3.513074 4.130986 18 H 4.064230 2.848285 3.767634 4.488818 4.950341 19 C 3.606503 3.089954 4.044651 4.132019 4.605676 20 C 3.717877 3.871373 3.128976 3.275394 4.803612 21 O 3.469354 3.579966 3.868004 3.649680 4.507986 22 O 3.718648 3.204708 4.866907 4.672539 4.508230 23 O 4.478909 4.968748 3.888954 3.789739 5.475627 6 7 8 9 10 6 H 0.000000 7 H 2.915922 0.000000 8 H 2.313095 1.787476 0.000000 9 C 3.454708 3.318776 3.921700 0.000000 10 H 4.313074 4.398580 4.881670 1.108429 0.000000 11 C 3.920892 2.756412 3.454366 1.488369 2.142716 12 H 4.882207 3.762753 4.313238 2.143995 2.261044 13 H 4.155363 2.488715 2.490385 3.440275 4.135264 14 H 2.490448 4.143127 4.154908 2.169636 2.506723 15 C 3.734282 4.143931 3.267714 3.382569 3.627576 16 H 4.805896 4.958608 4.242511 3.843844 3.827941 17 C 3.253041 4.554175 3.779502 3.052969 3.143454 18 H 4.240568 5.473826 4.845375 3.385778 3.093631 19 C 3.210142 5.226572 4.056824 4.314988 4.512192 20 C 3.475039 4.293117 2.720299 4.771957 5.283418 21 O 2.870150 4.716696 3.190916 4.839076 5.316281 22 O 3.150814 5.686558 4.694040 4.583807 4.758863 23 O 4.131664 4.629051 2.908071 5.846649 6.471228 11 12 13 14 15 11 C 0.000000 12 H 1.108511 0.000000 13 H 2.170826 2.507485 0.000000 14 H 3.438216 4.135068 4.782759 0.000000 15 C 3.055025 3.158274 2.733703 3.771398 0.000000 16 H 3.389433 3.111271 3.130562 4.509460 1.106513 17 C 3.420003 3.675476 3.847791 2.673115 1.506485 18 H 3.872044 3.866781 4.571298 3.086841 2.158475 19 C 4.750759 5.136664 4.834872 3.263523 2.489152 20 C 4.444604 4.832624 3.408508 4.613424 1.985743 21 O 4.965768 5.493087 4.467871 3.992489 2.690758 22 O 5.365917 5.872905 5.792933 2.919406 3.682953 23 O 5.350853 5.785124 3.881241 5.733528 3.213541 16 17 18 19 20 16 H 0.000000 17 C 2.165915 0.000000 18 H 2.289850 1.107570 0.000000 19 C 3.237315 1.527827 2.153013 0.000000 20 C 2.821261 2.670345 3.583136 2.463726 0.000000 21 O 3.627459 2.473093 3.390618 1.501479 1.509883 22 O 4.445848 2.412922 2.832666 1.365442 3.647921 23 O 3.936217 4.009750 4.928865 3.644990 1.347883 21 22 23 21 O 0.000000 22 O 2.360036 0.000000 23 O 2.352342 4.701260 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 1.115961 0.213055 1.616812 2 6 0 1.281316 1.144685 0.422372 3 6 0 1.404117 -1.296980 -0.355573 4 6 0 1.190247 -1.243016 1.153730 5 1 0 1.919752 0.423578 2.350602 6 1 0 0.147138 0.415804 2.117013 7 1 0 2.030838 -1.761932 1.656859 8 1 0 0.259676 -1.785989 1.417120 9 6 0 2.588282 0.871271 -0.284731 10 1 0 2.728579 1.556704 -1.144448 11 6 0 2.659865 -0.545459 -0.735279 12 1 0 2.839747 -0.595689 -1.827944 13 1 0 1.457142 -2.352129 -0.691809 14 1 0 1.224733 2.200658 0.754876 15 6 0 -0.295900 -0.415050 -1.496609 16 1 0 -0.173184 -0.475504 -2.594633 17 6 0 -0.366594 1.018256 -1.038207 18 1 0 -0.267315 1.704907 -1.901552 19 6 0 -1.705872 1.288975 -0.354613 20 6 0 -1.722441 -1.174667 -0.342859 21 8 0 -2.133106 0.068722 0.408862 22 8 0 -1.674176 2.383104 0.461665 23 8 0 -2.325342 -2.263927 0.173681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1144604 0.7397468 0.5882354 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.0371525191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.238055458 A.U. after 18 cycles Convg = 0.6426D-08 -V/T = 2.0071 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 -0.009233000 -0.019606930 0.028190758 2 6 0.023914169 -0.043356164 -0.039642274 3 6 -0.002533433 0.042504585 -0.033884344 4 6 -0.020272517 0.009340167 0.025434056 5 1 0.011571958 0.006113510 0.013978618 6 1 0.005789799 0.008737757 -0.014487364 7 1 0.012446431 0.002584364 0.014080312 8 1 0.008525530 -0.002904698 -0.015547429 9 6 0.006128734 0.097166198 0.086741221 10 1 -0.020297729 -0.014350631 -0.030487312 11 6 0.069886458 -0.072028757 0.087488339 12 1 -0.024973376 -0.001611086 -0.031082605 13 1 0.013871983 -0.016592334 0.013530953 14 1 0.000002535 0.021871589 0.015967994 15 6 -0.064192664 -0.040793973 -0.016906231 16 1 -0.036532154 0.007308214 0.007017360 17 6 -0.002524920 0.046921514 0.005288583 18 1 -0.020257695 -0.009280791 -0.018350175 19 6 -0.119000038 -0.177327482 -0.110178476 20 6 -0.097165400 -0.007392834 0.053491730 21 8 0.077976662 0.058521774 -0.006883228 22 8 0.021610821 0.146832647 0.055419389 23 8 0.165257847 -0.042656640 -0.089179872 ------------------------------------------------------------------- Cartesian Forces: Max 0.177327482 RMS 0.054164191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.190243127 RMS 0.026676685 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= -1.15D-01 DEPred=-1.07D-01 R= 1.08D+00 SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0497D+00 Trust test= 1.08D+00 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05290240 RMS(Int)= 0.01144846 Iteration 2 RMS(Cart)= 0.01306756 RMS(Int)= 0.00148248 Iteration 3 RMS(Cart)= 0.00005570 RMS(Int)= 0.00148151 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00148151 Iteration 1 RMS(Cart)= 0.00007060 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87956 -0.00622 -0.00920 0.00000 -0.00919 2.87038 R2 2.89079 0.00681 0.02567 0.00000 0.02539 2.91618 R3 2.09483 -0.01812 -0.04266 0.00000 -0.04266 2.05216 R4 2.09574 -0.01788 -0.04081 0.00000 -0.04081 2.05493 R5 2.85524 -0.02819 -0.05784 0.00000 -0.05709 2.79815 R6 2.09482 -0.02055 -0.04717 0.00000 -0.04717 2.04765 R7 4.16807 -0.07033 0.00000 0.00000 0.00000 4.16807 R8 2.88247 -0.00307 -0.00338 0.00000 -0.00359 2.87888 R9 2.85709 -0.02711 -0.05414 0.00000 -0.05347 2.80362 R10 2.09513 -0.02027 -0.04658 0.00000 -0.04658 2.04855 R11 4.21279 -0.06854 0.00000 0.00000 0.00000 4.21279 R12 2.09496 -0.01801 -0.04238 0.00000 -0.04238 2.05258 R13 2.09594 -0.01786 -0.04043 0.00000 -0.04043 2.05552 R14 2.09463 -0.01926 -0.04306 0.00000 -0.04306 2.05157 R15 2.81261 -0.05762 -0.13068 0.00000 -0.12885 2.68376 R16 2.09478 -0.01909 -0.04272 0.00000 -0.04272 2.05206 R17 2.09101 -0.02261 -0.05032 0.00000 -0.05032 2.04069 R18 2.84684 -0.02846 -0.06223 0.00000 -0.06450 2.78234 R19 3.75251 -0.08849 -0.24245 0.00000 -0.24285 3.50966 R20 2.09300 -0.02030 -0.04632 0.00000 -0.04632 2.04669 R21 2.88718 -0.01778 -0.04601 0.00000 -0.04612 2.84105 R22 2.83738 -0.06330 -0.14559 0.00000 -0.14477 2.69262 R23 2.58031 -0.15153 -0.24399 0.00000 -0.24399 2.33632 R24 2.85326 -0.05009 -0.11383 0.00000 -0.11326 2.74001 R25 2.54713 -0.19024 -0.31036 0.00000 -0.31036 2.23678 A1 1.91706 -0.00435 -0.00122 0.00000 -0.00229 1.91477 A2 1.90083 -0.00417 -0.01963 0.00000 -0.01932 1.88151 A3 1.91406 0.00309 0.00676 0.00000 0.00691 1.92097 A4 1.92404 0.00036 -0.00058 0.00000 -0.00083 1.92320 A5 1.93154 0.00552 0.01444 0.00000 0.01498 1.94652 A6 1.87565 -0.00047 -0.00008 0.00000 -0.00022 1.87543 A7 1.92844 0.01826 0.04984 0.00000 0.04588 1.97433 A8 1.91957 -0.00203 0.00383 0.00000 0.00181 1.92137 A9 1.98553 -0.00856 -0.03488 0.00000 -0.03345 1.95208 A10 1.93575 0.01105 0.03615 0.00000 0.03517 1.97092 A11 1.90286 -0.02381 -0.06183 0.00000 -0.06049 1.84238 A12 1.78758 0.00410 0.00562 0.00000 0.00596 1.79354 A13 1.92557 0.01595 0.04407 0.00000 0.04026 1.96583 A14 1.91820 -0.00269 0.00107 0.00000 -0.00051 1.91769 A15 1.96658 -0.00705 -0.02891 0.00000 -0.02752 1.93907 A16 1.93604 0.01176 0.03670 0.00000 0.03608 1.97211 A17 1.88408 -0.02212 -0.05894 0.00000 -0.05741 1.82667 A18 1.83149 0.00343 0.00494 0.00000 0.00496 1.83645 A19 1.91774 -0.00328 0.00016 0.00000 -0.00111 1.91663 A20 1.92301 -0.00036 -0.00265 0.00000 -0.00272 1.92029 A21 1.93194 0.00555 0.01522 0.00000 0.01581 1.94774 A22 1.90307 -0.00296 -0.01524 0.00000 -0.01499 1.88808 A23 1.91272 0.00189 0.00413 0.00000 0.00444 1.91716 A24 1.87470 -0.00087 -0.00196 0.00000 -0.00213 1.87257 A25 1.93967 0.01517 0.05807 0.00000 0.05558 1.99525 A26 1.93426 0.01101 0.03321 0.00000 0.03306 1.96732 A27 1.92596 -0.00065 0.00331 0.00000 -0.00097 1.92499 A28 1.93604 0.01160 0.03674 0.00000 0.03625 1.97229 A29 1.93886 0.01431 0.05629 0.00000 0.05360 1.99246 A30 1.92764 0.00072 0.00657 0.00000 0.00197 1.92961 A31 1.98419 -0.00432 -0.00929 0.00000 -0.00943 1.97476 A32 1.83012 0.00196 0.00220 0.00000 0.00146 1.83158 A33 1.67007 0.00547 0.01569 0.00000 0.01633 1.68640 A34 1.93814 0.00752 0.02760 0.00000 0.02797 1.96611 A35 2.25923 -0.00885 -0.03379 0.00000 -0.03393 2.22531 A36 1.72485 -0.00026 0.00150 0.00000 0.00100 1.72586 A37 1.79361 0.00900 0.01764 0.00000 0.01736 1.81097 A38 1.99728 -0.01052 -0.02803 0.00000 -0.02770 1.96959 A39 1.92675 -0.01104 -0.03155 0.00000 -0.03099 1.89576 A40 1.92671 0.00022 0.00471 0.00000 0.00452 1.93124 A41 1.92396 -0.00059 -0.00075 0.00000 -0.00112 1.92284 A42 1.89388 0.01247 0.03654 0.00000 0.03601 1.92989 A43 1.91021 -0.00453 -0.00085 0.00000 -0.00665 1.90355 A44 1.97047 0.04186 0.11966 0.00000 0.11526 2.08572 A45 1.93248 0.01308 0.04369 0.00000 0.03439 1.96686 A46 1.74126 0.01015 0.03814 0.00000 0.03824 1.77950 A47 2.59275 -0.04108 -0.08200 0.00000 -0.08196 2.51079 A48 1.93162 0.03009 0.04196 0.00000 0.04191 1.97352 A49 1.91634 0.00978 0.01142 0.00000 0.01412 1.93047 D1 -1.00182 0.02359 0.07478 0.00000 0.07580 -0.92602 D2 3.13857 -0.00127 -0.00496 0.00000 -0.00461 3.13395 D3 1.14512 0.00004 0.00649 0.00000 0.00649 1.15162 D4 1.10689 0.01876 0.06091 0.00000 0.06160 1.16849 D5 -1.03591 -0.00610 -0.01882 0.00000 -0.01881 -1.05472 D6 -3.02935 -0.00479 -0.00737 0.00000 -0.00770 -3.03705 D7 -3.12821 0.01754 0.05330 0.00000 0.05406 -3.07415 D8 1.01218 -0.00733 -0.02643 0.00000 -0.02635 0.98582 D9 -0.98126 -0.00602 -0.01499 0.00000 -0.01524 -0.99651 D10 -0.00136 -0.00146 -0.00455 0.00000 -0.00442 -0.00577 D11 2.09585 -0.00744 -0.02504 0.00000 -0.02529 2.07056 D12 -2.11631 -0.00528 -0.01963 0.00000 -0.01972 -2.13603 D13 -2.09602 0.00623 0.02096 0.00000 0.02134 -2.07468 D14 0.00119 0.00025 0.00047 0.00000 0.00047 0.00166 D15 2.07222 0.00242 0.00587 0.00000 0.00603 2.07825 D16 2.11457 0.00312 0.01242 0.00000 0.01264 2.12721 D17 -2.07141 -0.00286 -0.00808 0.00000 -0.00823 -2.07964 D18 -0.00038 -0.00069 -0.00267 0.00000 -0.00266 -0.00304 D19 -3.12255 0.00360 0.01384 0.00000 0.01358 -3.10897 D20 1.01235 -0.01408 -0.05153 0.00000 -0.05474 0.95761 D21 -0.98922 0.02112 0.07466 0.00000 0.07720 -0.91202 D22 -3.13750 0.00344 0.00929 0.00000 0.00888 -3.12862 D23 0.96632 0.01869 0.06707 0.00000 0.06797 1.03429 D24 -1.18197 0.00102 0.00170 0.00000 -0.00035 -1.18231 D25 -1.07183 -0.00486 -0.01013 0.00000 -0.01125 -1.08308 D26 3.12228 -0.00553 -0.01294 0.00000 -0.01337 3.10891 D27 0.97987 -0.00567 -0.01556 0.00000 -0.01740 0.96247 D28 1.08904 -0.00526 -0.01864 0.00000 -0.01803 1.07101 D29 -1.00004 -0.00593 -0.02145 0.00000 -0.02014 -1.02018 D30 3.14074 -0.00607 -0.02407 0.00000 -0.02418 3.11656 D31 3.14068 -0.00078 -0.00097 0.00000 -0.00088 3.13980 D32 1.05160 -0.00145 -0.00378 0.00000 -0.00299 1.04861 D33 -1.09080 -0.00159 -0.00640 0.00000 -0.00703 -1.09783 D34 1.00213 -0.02252 -0.07196 0.00000 -0.07269 0.92944 D35 -1.10713 -0.01819 -0.05916 0.00000 -0.05945 -1.16658 D36 3.12858 -0.01651 -0.05033 0.00000 -0.05077 3.07781 D37 -3.14074 0.00112 0.00274 0.00000 0.00225 -3.13849 D38 1.03319 0.00544 0.01554 0.00000 0.01549 1.04867 D39 -1.01429 0.00712 0.02437 0.00000 0.02417 -0.99012 D40 -1.10498 -0.00070 -0.00832 0.00000 -0.00852 -1.11350 D41 3.06894 0.00363 0.00448 0.00000 0.00472 3.07366 D42 1.02147 0.00531 0.01331 0.00000 0.01340 1.03486 D43 -1.01245 0.01490 0.05349 0.00000 0.05652 -0.95593 D44 3.11960 -0.00444 -0.01733 0.00000 -0.01740 3.10220 D45 3.14091 -0.00054 -0.00025 0.00000 0.00042 3.14132 D46 0.98978 -0.01988 -0.07107 0.00000 -0.07351 0.91627 D47 1.14332 0.00169 0.00713 0.00000 0.00934 1.15266 D48 -1.00781 -0.01765 -0.06369 0.00000 -0.06459 -1.07239 D49 -3.10845 0.01367 0.04204 0.00000 0.04256 -3.06589 D50 1.05460 0.00555 0.01180 0.00000 0.01248 1.06708 D51 -0.70325 0.00394 0.00540 0.00000 0.00642 -0.69683 D52 1.04403 0.01350 0.04742 0.00000 0.04702 1.09105 D53 -1.07610 0.00538 0.01718 0.00000 0.01693 -1.05917 D54 -2.83395 0.00377 0.01078 0.00000 0.01088 -2.82307 D55 -1.02172 0.00873 0.03064 0.00000 0.03031 -0.99142 D56 3.14133 0.00062 0.00040 0.00000 0.00022 3.14155 D57 1.38348 -0.00099 -0.00600 0.00000 -0.00583 1.37765 D58 0.00106 0.00041 0.00032 0.00000 0.00007 0.00113 D59 2.15863 0.02738 0.10044 0.00000 0.10015 2.25878 D60 -2.15512 -0.02618 -0.09730 0.00000 -0.09718 -2.25230 D61 0.00245 0.00079 0.00283 0.00000 0.00290 0.00535 D62 0.00031 -0.00065 -0.00042 0.00000 -0.00032 -0.00001 D63 2.13769 -0.00770 -0.02080 0.00000 -0.02059 2.11710 D64 -2.05338 0.00757 0.02693 0.00000 0.02680 -2.02657 D65 -2.14976 -0.00093 -0.00608 0.00000 -0.00602 -2.15578 D66 -0.01238 -0.00798 -0.02647 0.00000 -0.02629 -0.03867 D67 2.07974 0.00730 0.02127 0.00000 0.02111 2.10084 D68 1.71658 0.00541 0.01696 0.00000 0.01747 1.73406 D69 -2.42922 -0.00164 -0.00343 0.00000 -0.00280 -2.43202 D70 -0.33710 0.01364 0.04431 0.00000 0.04460 -0.29250 D71 1.84078 0.00312 0.00389 0.00000 0.00254 1.84332 D72 -1.04778 -0.00067 -0.00118 0.00000 -0.00184 -1.04962 D73 -2.22220 -0.00392 -0.01823 0.00000 -0.01843 -2.24062 D74 1.17243 -0.00771 -0.02330 0.00000 -0.02281 1.14963 D75 -0.00991 0.00012 -0.00153 0.00000 -0.00227 -0.01218 D76 -2.89847 -0.00368 -0.00660 0.00000 -0.00665 -2.90512 D77 -1.35000 -0.02880 -0.07970 0.00000 -0.08095 -1.43096 D78 0.81096 0.01440 0.05343 0.00000 0.05579 0.86674 D79 0.61959 -0.02444 -0.07649 0.00000 -0.07784 0.54174 D80 2.78055 0.01875 0.05664 0.00000 0.05890 2.83944 D81 2.73145 -0.01666 -0.04852 0.00000 -0.04939 2.68205 D82 -1.39078 0.02654 0.08461 0.00000 0.08734 -1.30343 D83 -0.62429 0.02171 0.07271 0.00000 0.07331 -0.55098 D84 -2.80742 -0.03761 -0.10475 0.00000 -0.10285 -2.91027 D85 0.35883 -0.00673 -0.02733 0.00000 -0.02785 0.33097 D86 -2.92282 -0.01573 -0.04590 0.00000 -0.04624 -2.96905 Item Value Threshold Converged? Maximum Force 0.190243 0.000450 NO RMS Force 0.025669 0.000300 NO Maximum Displacement 0.435768 0.001800 NO RMS Displacement 0.062579 0.001200 NO Predicted change in Energy=-1.924439D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380658 -1.771186 0.016889 2 6 0 1.137239 -1.752386 -0.036103 3 6 0 0.243922 0.659003 0.003451 4 6 0 -0.918678 -0.324960 0.035724 5 1 0 -0.737294 -2.292307 -0.866598 6 1 0 -0.716703 -2.333279 0.885001 7 1 0 -1.537651 -0.146976 -0.838909 8 1 0 -1.535827 -0.138743 0.911859 9 6 0 1.670172 -0.926750 -1.143730 10 1 0 2.753182 -0.925333 -1.219274 11 6 0 1.176163 0.404573 -1.122290 12 1 0 1.993747 1.115857 -1.191717 13 1 0 -0.132852 1.675336 0.019817 14 1 0 1.521981 -2.765337 -0.041791 15 6 0 1.504215 0.472481 1.832848 16 1 0 2.295573 1.205768 1.879696 17 6 0 2.012372 -0.909110 1.804523 18 1 0 3.095374 -0.917708 1.797502 19 6 0 1.485525 -1.679512 2.983161 20 6 0 0.106297 0.239383 3.033181 21 8 0 0.198119 -1.176907 3.329904 22 8 0 1.527811 -2.915056 2.971092 23 8 0 -0.871189 0.742778 3.471523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518938 0.000000 3 C 2.509203 2.571843 0.000000 4 C 1.543175 2.503897 1.523438 0.000000 5 H 1.085958 2.120167 3.229551 2.171990 0.000000 6 H 1.087425 2.150109 3.263998 2.189842 1.752199 7 H 2.170041 3.221316 2.129125 1.086181 2.289931 8 H 2.190948 3.263090 2.151537 1.087732 2.904892 9 C 2.503201 1.480719 2.421740 2.907819 2.781625 10 H 3.473402 2.166838 3.209605 3.926580 3.765159 11 C 2.907808 2.415324 1.483610 2.502314 3.316603 12 H 3.928555 3.208718 2.167724 3.473440 4.379483 13 H 3.455420 3.655891 1.084048 2.149176 4.110143 14 H 2.147514 1.083572 3.655351 3.452284 2.451201 15 C 3.447390 2.928769 2.229310 3.120253 4.467150 16 H 4.415260 3.709812 2.833464 4.009335 5.383023 17 C 3.108923 2.205647 2.971574 3.472886 4.075387 18 H 3.997725 2.809464 3.719599 4.423554 4.865829 19 C 3.505683 3.040159 3.986088 4.037621 4.487436 20 C 3.657531 3.801380 3.061746 3.217733 4.725397 21 O 3.415292 3.541627 3.799731 3.581155 4.441817 22 O 3.698379 3.247702 4.819664 4.616307 4.499598 23 O 4.300596 4.750059 3.643901 3.598199 5.296127 6 7 8 9 10 6 H 0.000000 7 H 2.902712 0.000000 8 H 2.342578 1.750788 0.000000 9 C 3.433838 3.315282 3.889065 0.000000 10 H 4.295392 4.377416 4.853457 1.085643 0.000000 11 C 3.886900 2.783756 3.433342 1.420185 2.065199 12 H 4.853436 3.766961 4.296155 2.068635 2.178063 13 H 4.142272 2.455950 2.460683 3.372772 4.077747 14 H 2.461164 4.105187 4.142298 2.148634 2.507576 15 C 3.701781 4.095725 3.234760 3.293237 3.581795 16 H 4.752692 4.890228 4.174212 3.752315 3.788749 17 C 3.212729 4.491241 3.738987 2.968098 3.113264 18 H 4.167545 5.386057 4.779035 3.268352 3.036131 19 C 3.111189 5.108471 3.974019 4.199044 4.453785 20 C 3.451174 4.224325 2.709162 4.610007 5.142562 21 O 2.855109 4.631701 3.151396 4.716240 5.223664 22 O 3.118988 5.619202 4.618899 4.572241 4.797885 23 O 4.021951 4.451478 2.787598 5.526880 6.158104 11 12 13 14 15 11 C 0.000000 12 H 1.085905 0.000000 13 H 2.152387 2.510629 0.000000 14 H 3.366808 4.075360 4.739393 0.000000 15 C 2.974067 3.130746 2.722854 3.741398 0.000000 16 H 3.302562 3.087517 3.094656 4.478866 1.079885 17 C 3.315305 3.616393 3.803489 2.663633 1.472352 18 H 3.735905 3.779471 4.506162 3.045045 2.113212 19 C 4.614525 5.049949 4.759785 3.214137 2.440213 20 C 4.294164 4.709612 3.346568 4.526363 1.857232 21 O 4.824902 5.378300 4.381953 3.955256 2.582159 22 O 5.281985 5.813290 5.704343 3.016607 3.573733 23 O 5.040749 5.485696 3.650902 5.511580 2.898424 16 17 18 19 20 16 H 0.000000 17 C 2.135079 0.000000 18 H 2.270593 1.083059 0.000000 19 C 3.193533 1.503420 2.139567 0.000000 20 C 2.656569 2.541999 3.435163 2.363669 0.000000 21 O 3.489923 2.385375 3.287785 1.424871 1.449950 22 O 4.331489 2.370549 2.797135 1.236327 3.460498 23 O 3.574445 3.717868 4.614454 3.414687 1.183650 21 22 23 21 O 0.000000 22 O 2.217654 0.000000 23 O 2.201968 4.402883 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 1.098182 0.335616 1.614277 2 6 0 1.238777 1.218872 0.386569 3 6 0 1.448032 -1.251485 -0.297480 4 6 0 1.228397 -1.146977 1.206415 5 1 0 1.888683 0.604134 2.308763 6 1 0 0.149499 0.531724 2.108275 7 1 0 2.081965 -1.596459 1.705592 8 1 0 0.348643 -1.719484 1.491774 9 6 0 2.468536 0.942764 -0.390596 10 1 0 2.604745 1.585150 -1.255123 11 6 0 2.584414 -0.421567 -0.767558 12 1 0 2.787560 -0.507481 -1.830827 13 1 0 1.536514 -2.292808 -0.585537 14 1 0 1.140586 2.261454 0.664977 15 6 0 -0.316221 -0.481122 -1.421659 16 1 0 -0.227019 -0.608010 -2.490347 17 6 0 -0.430709 0.932475 -1.026113 18 1 0 -0.363626 1.578321 -1.892946 19 6 0 -1.723626 1.162945 -0.294319 20 6 0 -1.613245 -1.198131 -0.302313 21 8 0 -2.077577 -0.023852 0.410301 22 8 0 -1.862439 2.183248 0.389944 23 8 0 -2.040331 -2.209005 0.141263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1878801 0.7747807 0.6265453 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.7910296918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.404828072 A.U. after 17 cycles Convg = 0.5631D-08 -V/T = 2.0043 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 -0.001250604 -0.000907337 0.021973203 2 6 0.023241686 -0.027171922 -0.024135222 3 6 0.005073027 0.029011648 -0.021323850 4 6 -0.001994542 0.000331992 0.019675364 5 1 0.004006462 0.000127255 0.001475612 6 1 0.001243906 0.003356682 -0.002501319 7 1 0.003237774 0.002960623 0.001611797 8 1 0.001909396 -0.001995075 -0.003731459 9 6 0.001614208 0.060845319 0.072426753 10 1 -0.006944465 -0.018990529 -0.026458585 11 6 0.043156546 -0.046296484 0.073130681 12 1 -0.017877619 0.010228072 -0.026650752 13 1 0.009318641 -0.001235944 0.012204344 14 1 0.006009474 0.006729841 0.013845328 15 6 -0.080516462 -0.037918135 -0.003260655 16 1 -0.022746786 0.015763634 0.002307898 17 6 0.001705057 0.037468738 -0.006053008 18 1 -0.004485024 -0.012103698 -0.017752527 19 6 -0.100439943 -0.102003576 -0.091636645 20 6 0.026710552 -0.042329611 -0.021368713 21 8 0.057245314 0.045029160 0.004475893 22 8 0.036192873 0.044180494 0.038096232 23 8 0.015590527 0.034918852 -0.016350372 ------------------------------------------------------------------- Cartesian Forces: Max 0.102003576 RMS 0.033932116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077737112 RMS 0.015149730 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00366 0.00507 0.00651 0.00776 Eigenvalues --- 0.01711 0.01901 0.02092 0.02538 0.03111 Eigenvalues --- 0.03164 0.03593 0.04223 0.04363 0.04501 Eigenvalues --- 0.04637 0.04794 0.05021 0.05073 0.05517 Eigenvalues --- 0.05686 0.06138 0.07358 0.07604 0.07896 Eigenvalues --- 0.07939 0.08208 0.08628 0.09121 0.09460 Eigenvalues --- 0.10681 0.11643 0.12082 0.12677 0.14893 Eigenvalues --- 0.18453 0.19334 0.21379 0.22512 0.24832 Eigenvalues --- 0.26506 0.27192 0.27476 0.27774 0.28045 Eigenvalues --- 0.28249 0.29436 0.29845 0.30123 0.31461 Eigenvalues --- 0.31474 0.31565 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31644 0.40080 Eigenvalues --- 0.587221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.91503877D-02 EMin= 2.97832530D-03 Quartic linear search produced a step of 0.43723. Iteration 1 RMS(Cart)= 0.05872641 RMS(Int)= 0.01720097 Iteration 2 RMS(Cart)= 0.02372686 RMS(Int)= 0.00369618 Iteration 3 RMS(Cart)= 0.00028934 RMS(Int)= 0.00369136 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00369135 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00369135 Iteration 1 RMS(Cart)= 0.00013567 RMS(Int)= 0.00002658 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00002884 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00003013 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00003052 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87038 -0.00161 -0.00402 0.00361 -0.00053 2.86985 R2 2.91618 0.00551 0.01110 0.01366 0.02465 2.94083 R3 2.05216 -0.00258 -0.01865 0.01176 -0.00689 2.04527 R4 2.05493 -0.00412 -0.01784 0.00650 -0.01135 2.04359 R5 2.79815 -0.02192 -0.02496 -0.04259 -0.06643 2.73173 R6 2.04765 -0.00423 -0.02062 0.00909 -0.01153 2.03612 R7 4.16807 -0.06581 0.00000 0.00000 0.00000 4.16807 R8 2.87888 -0.00084 -0.00157 0.00105 -0.00046 2.87842 R9 2.80362 -0.02104 -0.02338 -0.03905 -0.06138 2.74224 R10 2.04855 -0.00421 -0.02036 0.00885 -0.01152 2.03704 R11 4.21279 -0.06359 0.00000 0.00000 0.00000 4.21279 R12 2.05258 -0.00266 -0.01853 0.01139 -0.00714 2.04545 R13 2.05552 -0.00443 -0.01768 0.00543 -0.01224 2.04327 R14 2.05157 -0.00511 -0.01883 0.00472 -0.01411 2.03746 R15 2.68376 -0.02161 -0.05634 -0.00817 -0.06197 2.62179 R16 2.05206 -0.00506 -0.01868 0.00471 -0.01396 2.03810 R17 2.04069 -0.00586 -0.02200 0.00589 -0.01611 2.02458 R18 2.78234 -0.00388 -0.02820 0.01346 -0.01682 2.76552 R19 3.50966 -0.07774 -0.10618 -0.29319 -0.40284 3.10682 R20 2.04669 -0.00427 -0.02025 0.00859 -0.01166 2.03503 R21 2.84105 -0.00573 -0.02017 -0.01049 -0.02808 2.81298 R22 2.69262 -0.02247 -0.06330 -0.00452 -0.06490 2.62772 R23 2.33632 -0.04329 -0.10668 0.00389 -0.10279 2.23353 R24 2.74001 -0.01578 -0.04952 0.01154 -0.03988 2.70012 R25 2.23678 -0.00408 -0.13570 0.13026 -0.00544 2.23134 A1 1.91477 -0.00061 -0.00100 0.01876 0.01626 1.93103 A2 1.88151 -0.00313 -0.00845 -0.01187 -0.01976 1.86175 A3 1.92097 0.00172 0.00302 0.00119 0.00433 1.92530 A4 1.92320 -0.00143 -0.00036 -0.01269 -0.01325 1.90996 A5 1.94652 0.00275 0.00655 -0.00146 0.00590 1.95241 A6 1.87543 0.00052 -0.00010 0.00524 0.00497 1.88040 A7 1.97433 0.01113 0.02006 0.01972 0.03343 2.00776 A8 1.92137 0.00100 0.00079 0.02205 0.02086 1.94223 A9 1.95208 -0.00971 -0.01463 -0.04159 -0.05514 1.89694 A10 1.97092 0.00716 0.01538 0.02997 0.04371 2.01463 A11 1.84238 -0.01524 -0.02645 -0.04470 -0.06981 1.77256 A12 1.79354 0.00380 0.00260 0.00862 0.01199 1.80553 A13 1.96583 0.00973 0.01760 0.01686 0.02834 1.99417 A14 1.91769 0.00106 -0.00022 0.02356 0.02175 1.93944 A15 1.93907 -0.00911 -0.01203 -0.04076 -0.05123 1.88783 A16 1.97211 0.00732 0.01577 0.02660 0.04113 2.01324 A17 1.82667 -0.01344 -0.02510 -0.03468 -0.05770 1.76897 A18 1.83645 0.00284 0.00217 0.00236 0.00430 1.84075 A19 1.91663 -0.00045 -0.00048 0.01574 0.01402 1.93065 A20 1.92029 -0.00163 -0.00119 -0.01102 -0.01241 1.90788 A21 1.94774 0.00303 0.00691 -0.00010 0.00758 1.95532 A22 1.88808 -0.00205 -0.00655 -0.00813 -0.01441 1.87368 A23 1.91716 0.00085 0.00194 -0.00088 0.00132 1.91847 A24 1.87257 0.00010 -0.00093 0.00368 0.00260 1.87517 A25 1.99525 0.00700 0.02430 0.01699 0.03522 2.03047 A26 1.96732 0.00714 0.01445 0.02496 0.03947 2.00679 A27 1.92499 0.00404 -0.00042 0.04861 0.04173 1.96671 A28 1.97229 0.00841 0.01585 0.03258 0.04768 2.01997 A29 1.99246 0.00671 0.02343 0.01848 0.03500 2.02745 A30 1.92961 0.00413 0.00086 0.04723 0.04100 1.97061 A31 1.97476 -0.00365 -0.00412 -0.02885 -0.03396 1.94080 A32 1.83158 0.00169 0.00064 0.00214 0.00081 1.83239 A33 1.68640 0.00106 0.00714 0.00648 0.01520 1.70160 A34 1.96611 0.00331 0.01223 0.01474 0.02935 1.99546 A35 2.22531 -0.00986 -0.01483 -0.05217 -0.07044 2.15486 A36 1.72586 0.00954 0.00044 0.06948 0.06892 1.79478 A37 1.81097 0.00762 0.00759 0.02133 0.02946 1.84043 A38 1.96959 -0.00902 -0.01211 -0.03927 -0.05052 1.91907 A39 1.89576 -0.01058 -0.01355 -0.04293 -0.05866 1.83710 A40 1.93124 0.00274 0.00198 0.03223 0.03208 1.96331 A41 1.92284 0.00007 -0.00049 -0.00947 -0.00803 1.91481 A42 1.92989 0.00875 0.01575 0.03536 0.04984 1.97973 A43 1.90355 -0.01577 -0.00291 -0.03600 -0.05560 1.84795 A44 2.08572 0.03231 0.05039 0.12218 0.15225 2.23797 A45 1.96686 0.02167 0.01503 0.13198 0.11939 2.08625 A46 1.77950 0.00267 0.01672 0.01060 0.02355 1.80305 A47 2.51079 -0.04443 -0.03583 -0.12075 -0.15475 2.35605 A48 1.97352 0.04110 0.01832 0.11550 0.13655 2.11007 A49 1.93047 0.01576 0.00618 0.04551 0.05582 1.98629 D1 -0.92602 0.01840 0.03314 0.06892 0.10354 -0.82248 D2 3.13395 -0.00077 -0.00202 -0.00482 -0.00629 3.12766 D3 1.15162 -0.00044 0.00284 -0.00463 -0.00108 1.15054 D4 1.16849 0.01444 0.02693 0.05730 0.08493 1.25343 D5 -1.05472 -0.00473 -0.00822 -0.01644 -0.02489 -1.07961 D6 -3.03705 -0.00439 -0.00337 -0.01625 -0.01968 -3.05674 D7 -3.07415 0.01421 0.02364 0.05741 0.08192 -2.99223 D8 0.98582 -0.00497 -0.01152 -0.01633 -0.02790 0.95792 D9 -0.99651 -0.00463 -0.00667 -0.01614 -0.02270 -1.01921 D10 -0.00577 -0.00138 -0.00193 -0.00731 -0.00901 -0.01479 D11 2.07056 -0.00518 -0.01106 -0.01436 -0.02578 2.04478 D12 -2.13603 -0.00419 -0.00862 -0.01703 -0.02589 -2.16192 D13 -2.07468 0.00370 0.00933 0.00346 0.01341 -2.06127 D14 0.00166 -0.00010 0.00020 -0.00359 -0.00336 -0.00170 D15 2.07825 0.00089 0.00264 -0.00626 -0.00347 2.07478 D16 2.12721 0.00223 0.00553 0.00619 0.01217 2.13938 D17 -2.07964 -0.00157 -0.00360 -0.00085 -0.00460 -2.08424 D18 -0.00304 -0.00059 -0.00116 -0.00353 -0.00471 -0.00776 D19 -3.10897 0.00418 0.00594 0.04480 0.05039 -3.05858 D20 0.95761 -0.01382 -0.02393 -0.05981 -0.08676 0.87086 D21 -0.91202 0.02075 0.03375 0.11632 0.15260 -0.75943 D22 -3.12862 0.00276 0.00388 0.01171 0.01545 -3.11318 D23 1.03429 0.01997 0.02972 0.11524 0.14549 1.17978 D24 -1.18231 0.00198 -0.00015 0.01063 0.00834 -1.17398 D25 -1.08308 0.00006 -0.00492 0.02883 0.02138 -1.06170 D26 3.10891 -0.00329 -0.00584 -0.00278 -0.00805 3.10086 D27 0.96247 -0.00076 -0.00761 0.00948 0.00009 0.96256 D28 1.07101 -0.00216 -0.00788 -0.00143 -0.00900 1.06201 D29 -1.02018 -0.00550 -0.00881 -0.03304 -0.03843 -1.05862 D30 3.11656 -0.00298 -0.01057 -0.02077 -0.03029 3.08627 D31 3.13980 0.00126 -0.00038 0.01752 0.01611 -3.12728 D32 1.04861 -0.00208 -0.00131 -0.01410 -0.01333 1.03528 D33 -1.09783 0.00044 -0.00307 -0.00183 -0.00518 -1.10302 D34 0.92944 -0.01736 -0.03178 -0.06299 -0.09565 0.83380 D35 -1.16658 -0.01387 -0.02599 -0.05394 -0.07998 -1.24656 D36 3.07781 -0.01329 -0.02220 -0.05322 -0.07564 3.00217 D37 -3.13849 0.00063 0.00098 0.00390 0.00427 -3.13421 D38 1.04867 0.00412 0.00677 0.01295 0.01994 1.06862 D39 -0.99012 0.00471 0.01057 0.01366 0.02428 -0.96583 D40 -1.11350 -0.00064 -0.00373 -0.00302 -0.00803 -1.12153 D41 3.07366 0.00285 0.00206 0.00604 0.00764 3.08130 D42 1.03486 0.00344 0.00586 0.00675 0.01198 1.04685 D43 -0.95593 0.01436 0.02471 0.06358 0.09107 -0.86486 D44 3.10220 -0.00484 -0.00761 -0.04805 -0.05598 3.04622 D45 3.14132 -0.00093 0.00018 -0.00363 -0.00251 3.13881 D46 0.91627 -0.02012 -0.03214 -0.11527 -0.14956 0.76671 D47 1.15266 0.00004 0.00408 0.00107 0.00805 1.16071 D48 -1.07239 -0.01916 -0.02824 -0.11056 -0.13900 -1.21139 D49 -3.06589 0.00843 0.01861 0.01815 0.03800 -3.02789 D50 1.06708 0.00534 0.00545 0.01566 0.02144 1.08852 D51 -0.69683 -0.00527 0.00281 -0.05949 -0.05588 -0.75270 D52 1.09105 0.00999 0.02056 0.04155 0.06186 1.15291 D53 -1.05917 0.00690 0.00740 0.03906 0.04530 -1.01387 D54 -2.82307 -0.00371 0.00476 -0.03609 -0.03202 -2.85509 D55 -0.99142 0.00660 0.01325 0.02631 0.03989 -0.95153 D56 3.14155 0.00351 0.00009 0.02382 0.02332 -3.11831 D57 1.37765 -0.00710 -0.00255 -0.05133 -0.05400 1.32365 D58 0.00113 -0.00028 0.00003 -0.00496 -0.00513 -0.00400 D59 2.25878 0.01945 0.04379 0.08795 0.13385 2.39263 D60 -2.25230 -0.01902 -0.04249 -0.08926 -0.13385 -2.38615 D61 0.00535 0.00071 0.00127 0.00365 0.00513 0.01048 D62 -0.00001 -0.00252 -0.00014 -0.01934 -0.01932 -0.01934 D63 2.11710 -0.00731 -0.00900 -0.03674 -0.04478 2.07232 D64 -2.02657 0.00566 0.01172 0.02335 0.03686 -1.98972 D65 -2.15578 -0.00113 -0.00263 0.00610 0.00480 -2.15098 D66 -0.03867 -0.00592 -0.01149 -0.01130 -0.02065 -0.05932 D67 2.10084 0.00706 0.00923 0.04880 0.06098 2.16183 D68 1.73406 0.00177 0.00764 0.00850 0.01822 1.75228 D69 -2.43202 -0.00302 -0.00122 -0.00889 -0.00723 -2.43925 D70 -0.29250 0.00995 0.01950 0.05120 0.07440 -0.21810 D71 1.84332 0.00404 0.00111 0.03427 0.03403 1.87734 D72 -1.04962 -0.00156 -0.00081 -0.02676 -0.02778 -1.07740 D73 -2.24062 -0.00704 -0.00806 -0.03723 -0.04269 -2.28331 D74 1.14963 -0.01264 -0.00997 -0.09826 -0.10450 1.04513 D75 -0.01218 0.00050 -0.00099 0.01922 0.01666 0.00448 D76 -2.90512 -0.00510 -0.00291 -0.04182 -0.04515 -2.95027 D77 -1.43096 -0.02909 -0.03539 -0.14143 -0.17692 -1.60788 D78 0.86674 0.01785 0.02439 0.13634 0.16461 1.03135 D79 0.54174 -0.02576 -0.03403 -0.14435 -0.17708 0.36466 D80 2.83944 0.02119 0.02575 0.13342 0.16444 3.00389 D81 2.68205 -0.01632 -0.02160 -0.08612 -0.10547 2.57658 D82 -1.30343 0.03062 0.03819 0.19164 0.23605 -1.06738 D83 -0.55098 0.02148 0.03206 0.14330 0.17654 -0.37444 D84 -2.91027 -0.02918 -0.04497 -0.11605 -0.15601 -3.06628 D85 0.33097 -0.00721 -0.01218 -0.08089 -0.09835 0.23262 D86 -2.96905 -0.01620 -0.02022 -0.07676 -0.09363 -3.06268 Item Value Threshold Converged? Maximum Force 0.077714 0.000450 NO RMS Force 0.013368 0.000300 NO Maximum Displacement 0.393832 0.001800 NO RMS Displacement 0.074785 0.001200 NO Predicted change in Energy=-1.242993D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361303 -1.797763 0.023963 2 6 0 1.153981 -1.781461 -0.075891 3 6 0 0.209803 0.669056 0.023292 4 6 0 -0.923621 -0.347432 0.070394 5 1 0 -0.725657 -2.296953 -0.864548 6 1 0 -0.674839 -2.378894 0.880380 7 1 0 -1.546462 -0.176982 -0.798293 8 1 0 -1.534937 -0.177265 0.945863 9 6 0 1.692019 -0.877642 -1.067502 10 1 0 2.760099 -0.906722 -1.211804 11 6 0 1.194620 0.416339 -1.012109 12 1 0 1.960458 1.166024 -1.133188 13 1 0 -0.170455 1.676952 0.062442 14 1 0 1.555430 -2.781171 -0.094794 15 6 0 1.439002 0.425325 1.867063 16 1 0 2.184847 1.191019 1.939477 17 6 0 1.975877 -0.933737 1.787098 18 1 0 3.052159 -0.950242 1.754895 19 6 0 1.403642 -1.764791 2.881501 20 6 0 0.197481 0.265392 2.932882 21 8 0 0.236973 -1.120530 3.278218 22 8 0 1.510995 -2.930077 3.047499 23 8 0 -0.699273 0.951184 3.278921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518657 0.000000 3 C 2.532066 2.627992 0.000000 4 C 1.556219 2.528689 1.523193 0.000000 5 H 1.082311 2.102558 3.234278 2.171161 0.000000 6 H 1.081420 2.148480 3.287429 2.201093 1.747591 7 H 2.169709 3.223136 2.115478 1.082404 2.274289 8 H 2.203028 3.293586 2.147444 1.081254 2.902689 9 C 2.500809 1.445567 2.403969 2.901293 2.810835 10 H 3.473359 2.152924 3.242306 3.940385 3.768796 11 C 2.897687 2.389243 1.451132 2.498420 3.327340 12 H 3.938731 3.233566 2.156204 3.472330 4.390853 13 H 3.480165 3.705926 1.077954 2.159966 4.118190 14 H 2.157559 1.077469 3.705229 3.477941 2.455677 15 C 3.402974 2.954016 2.229310 3.067110 4.422471 16 H 4.368626 3.736312 2.800895 3.939909 5.338496 17 C 3.052474 2.205647 2.966307 3.420222 4.023415 18 H 3.919966 2.765101 3.701291 4.359788 4.790303 19 C 3.358815 2.967958 3.939317 3.915021 4.341658 20 C 3.609800 3.762607 2.937484 3.134687 4.673144 21 O 3.377389 3.539460 3.714552 3.497828 4.412838 22 O 3.732211 3.346990 4.877774 4.632555 4.550557 23 O 4.273837 4.707086 3.391922 3.468628 5.264924 6 7 8 9 10 6 H 0.000000 7 H 2.902773 0.000000 8 H 2.364578 1.744194 0.000000 9 C 3.413213 3.324328 3.867482 0.000000 10 H 4.282912 4.387480 4.861582 1.078176 0.000000 11 C 3.858720 2.812699 3.411232 1.387394 2.059392 12 H 4.854451 3.770186 4.283068 2.062267 2.223034 13 H 4.168131 2.464007 2.465840 3.357311 4.109407 14 H 2.467163 4.110772 4.172969 2.142018 2.492488 15 C 3.647672 4.047207 3.171125 3.220778 3.605423 16 H 4.695079 4.825917 4.086107 3.682955 3.829100 17 C 3.152287 4.434388 3.688597 2.869226 3.099862 18 H 4.086115 5.316390 4.721597 3.133875 2.981358 19 C 2.949863 4.976458 3.860335 4.057686 4.396749 20 C 3.459184 4.142306 2.673100 4.420774 5.011914 21 O 2.857360 4.548501 3.077222 4.589273 5.154821 22 O 3.126991 5.631845 4.612217 4.602009 4.878103 23 O 4.104024 4.314413 2.723030 5.287180 5.965373 11 12 13 14 15 11 C 0.000000 12 H 1.078515 0.000000 13 H 2.146447 2.496271 0.000000 14 H 3.346001 4.101543 4.783123 0.000000 15 C 2.889538 3.134016 2.722788 3.760859 0.000000 16 H 3.208199 3.080949 3.050711 4.506963 1.071362 17 C 3.204470 3.596846 3.794322 2.670450 1.463449 18 H 3.601986 3.743182 4.489073 3.002307 2.122980 19 C 4.467798 5.001744 4.719160 3.148714 2.413907 20 C 4.071857 4.522405 3.219830 4.504708 1.644056 21 O 4.656818 5.259204 4.281719 3.984127 2.413690 22 O 5.270579 5.870110 5.741302 3.146133 3.557715 23 O 4.720786 5.156261 3.339479 5.513267 2.615738 16 17 18 19 20 16 H 0.000000 17 C 2.140438 0.000000 18 H 2.317606 1.076889 0.000000 19 C 3.199141 1.488564 2.156464 0.000000 20 C 2.406919 2.431754 3.318825 2.362014 0.000000 21 O 3.306009 2.298286 3.205429 1.390530 1.428844 22 O 4.320326 2.406262 2.822367 1.181935 3.456801 23 O 3.189009 3.596511 4.473401 3.457849 1.180772 21 22 23 21 O 0.000000 22 O 2.225044 0.000000 23 O 2.273446 4.472474 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 1.084444 0.547360 1.570869 2 6 0 1.214791 1.336133 0.279680 3 6 0 1.462563 -1.238819 -0.183539 4 6 0 1.243151 -0.977017 1.300858 5 1 0 1.881753 0.882740 2.221418 6 1 0 0.145319 0.774728 2.056481 7 1 0 2.115356 -1.344678 1.825914 8 1 0 0.391059 -1.542106 1.652601 9 6 0 2.339844 0.969074 -0.550493 10 1 0 2.498779 1.567970 -1.432835 11 6 0 2.467716 -0.390357 -0.796373 12 1 0 2.713552 -0.609943 -1.823282 13 1 0 1.566252 -2.293485 -0.380799 14 1 0 1.092707 2.392579 0.452763 15 6 0 -0.372926 -0.606626 -1.279504 16 1 0 -0.316407 -0.872769 -2.315742 17 6 0 -0.485410 0.831270 -1.031544 18 1 0 -0.435283 1.410730 -1.937857 19 6 0 -1.701946 1.106993 -0.219239 20 6 0 -1.474400 -1.243955 -0.238597 21 8 0 -2.020960 -0.092635 0.407415 22 8 0 -2.037107 2.128248 0.272365 23 8 0 -1.731938 -2.331877 0.141299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1850177 0.8208662 0.6471943 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.5830504898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.518449672 A.U. after 16 cycles Convg = 0.6264D-08 -V/T = 2.0032 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 0.001135104 0.005127605 0.013819031 2 6 0.015767074 -0.011700458 -0.006660715 3 6 0.007416779 0.013265540 -0.009325919 4 6 0.004200676 -0.003069676 0.013245667 5 1 0.000509610 -0.001463339 -0.000130684 6 1 -0.000558764 0.001580749 0.000490947 7 1 0.000262449 0.002324285 -0.000310813 8 1 -0.000359599 -0.001725425 -0.000294033 9 6 0.006264430 0.034712795 0.053358782 10 1 -0.004401457 -0.015135125 -0.022181148 11 6 0.028875281 -0.021814730 0.052523952 12 1 -0.013888192 0.009333665 -0.021246267 13 1 0.007820033 0.001493736 0.011046034 14 1 0.006632932 0.003178200 0.011049058 15 6 -0.059067493 -0.034573132 -0.003982684 16 1 -0.015051463 0.013947591 -0.003834972 17 6 0.005740097 0.023483487 -0.016225961 18 1 -0.002113251 -0.011436024 -0.014864080 19 6 -0.058703546 0.002440236 -0.067471459 20 6 0.040189143 -0.031040729 -0.037326615 21 8 0.002957500 0.032484401 0.019656114 22 8 0.023784216 -0.021957912 0.026697773 23 8 0.002588442 0.010544260 0.001967993 ------------------------------------------------------------------- Cartesian Forces: Max 0.067471459 RMS 0.021811215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057090050 RMS 0.010119541 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.14D-01 DEPred=-1.24D-01 R= 9.14D-01 SS= 1.41D+00 RLast= 9.16D-01 DXNew= 8.4853D-01 2.7476D+00 Trust test= 9.14D-01 RLast= 9.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00359 0.00377 0.00637 0.00712 Eigenvalues --- 0.01097 0.01515 0.02007 0.02037 0.03072 Eigenvalues --- 0.03226 0.03484 0.03956 0.03987 0.04335 Eigenvalues --- 0.04406 0.04987 0.05058 0.05118 0.05668 Eigenvalues --- 0.05942 0.06167 0.07407 0.07633 0.07899 Eigenvalues --- 0.08051 0.08145 0.08684 0.09642 0.10268 Eigenvalues --- 0.10802 0.11941 0.12116 0.13176 0.14997 Eigenvalues --- 0.19591 0.21349 0.21531 0.23612 0.25179 Eigenvalues --- 0.26536 0.27191 0.27473 0.28038 0.28145 Eigenvalues --- 0.29043 0.29749 0.29889 0.30340 0.31461 Eigenvalues --- 0.31473 0.31571 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31588 0.31645 0.44729 Eigenvalues --- 0.601191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.71569757D-02 EMin= 2.84689909D-03 Quartic linear search produced a step of 0.81387. Iteration 1 RMS(Cart)= 0.06056999 RMS(Int)= 0.02310385 Iteration 2 RMS(Cart)= 0.02527597 RMS(Int)= 0.00718189 Iteration 3 RMS(Cart)= 0.00404996 RMS(Int)= 0.00654593 Iteration 4 RMS(Cart)= 0.00001059 RMS(Int)= 0.00654593 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00654593 Iteration 1 RMS(Cart)= 0.00018479 RMS(Int)= 0.00001652 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00001691 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001707 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86985 -0.00059 -0.00043 0.00431 0.00326 2.87311 R2 2.94083 -0.00122 0.02006 -0.01076 0.00781 2.94864 R3 2.04527 0.00061 -0.00561 0.00787 0.00226 2.04753 R4 2.04359 -0.00030 -0.00923 0.00716 -0.00208 2.04151 R5 2.73173 -0.01063 -0.05406 -0.00083 -0.05222 2.67951 R6 2.03612 -0.00067 -0.00939 0.00562 -0.00376 2.03236 R7 4.16807 -0.05709 0.00000 0.00000 0.00000 4.16807 R8 2.87842 -0.00149 -0.00038 -0.00364 -0.00451 2.87390 R9 2.74224 -0.01182 -0.04995 -0.01205 -0.06003 2.68221 R10 2.03704 -0.00096 -0.00937 0.00430 -0.00507 2.03197 R11 4.21279 -0.05423 0.00000 0.00000 0.00000 4.21279 R12 2.04545 0.00046 -0.00581 0.00740 0.00159 2.04704 R13 2.04327 -0.00031 -0.00996 0.00780 -0.00216 2.04111 R14 2.03746 -0.00098 -0.01148 0.00616 -0.00532 2.03214 R15 2.62179 -0.00469 -0.05043 0.01998 -0.02546 2.59633 R16 2.03810 -0.00099 -0.01137 0.00603 -0.00533 2.03276 R17 2.02458 -0.00077 -0.01311 0.00863 -0.00448 2.02010 R18 2.76552 -0.00977 -0.01369 -0.03773 -0.05465 2.71087 R19 3.10682 -0.04959 -0.32786 -0.13595 -0.46734 2.63948 R20 2.03503 -0.00149 -0.00949 0.00201 -0.00748 2.02755 R21 2.81298 -0.00111 -0.02285 0.00549 -0.01475 2.79823 R22 2.62772 0.00151 -0.05282 0.04983 -0.00029 2.62743 R23 2.23353 0.02756 -0.08365 0.16664 0.08298 2.31652 R24 2.70012 -0.02195 -0.03246 -0.07461 -0.10927 2.59086 R25 2.23134 0.00474 -0.00443 0.01232 0.00790 2.23923 A1 1.93103 0.00017 0.01323 0.01409 0.02506 1.95609 A2 1.86175 -0.00128 -0.01608 0.00118 -0.01391 1.84785 A3 1.92530 0.00119 0.00352 0.00185 0.00561 1.93091 A4 1.90996 -0.00053 -0.01078 -0.00339 -0.01428 1.89567 A5 1.95241 0.00022 0.00480 -0.01001 -0.00415 1.94827 A6 1.88040 0.00013 0.00404 -0.00375 -0.00005 1.88035 A7 2.00776 0.00673 0.02721 0.01357 0.02862 2.03638 A8 1.94223 0.00068 0.01698 0.01912 0.03164 1.97387 A9 1.89694 -0.00793 -0.04488 -0.03552 -0.07860 1.81834 A10 2.01463 0.00411 0.03557 0.02260 0.05356 2.06819 A11 1.77256 -0.00945 -0.05682 -0.02516 -0.07931 1.69325 A12 1.80553 0.00319 0.00976 -0.00801 0.00296 1.80849 A13 1.99417 0.00694 0.02307 0.02270 0.03505 2.02922 A14 1.93944 0.00101 0.01770 0.02062 0.03335 1.97280 A15 1.88783 -0.00827 -0.04170 -0.04344 -0.08255 1.80528 A16 2.01324 0.00347 0.03347 0.01805 0.04707 2.06031 A17 1.76897 -0.00762 -0.04696 -0.01722 -0.06068 1.70829 A18 1.84075 0.00205 0.00350 -0.01463 -0.01088 1.82987 A19 1.93065 0.00035 0.01141 0.01167 0.02104 1.95169 A20 1.90788 -0.00028 -0.01010 0.00162 -0.00847 1.89941 A21 1.95532 0.00033 0.00617 -0.00934 -0.00221 1.95311 A22 1.87368 -0.00139 -0.01172 -0.00515 -0.01636 1.85732 A23 1.91847 0.00087 0.00107 0.00343 0.00504 1.92351 A24 1.87517 0.00002 0.00211 -0.00253 -0.00071 1.87446 A25 2.03047 0.00341 0.02867 0.02931 0.03898 2.06946 A26 2.00679 0.00261 0.03212 0.01239 0.04361 2.05040 A27 1.96671 0.00441 0.03396 0.04969 0.06583 2.03255 A28 2.01997 0.00296 0.03881 0.00553 0.04167 2.06164 A29 2.02745 0.00343 0.02848 0.03101 0.04006 2.06751 A30 1.97061 0.00418 0.03337 0.04926 0.06423 2.03485 A31 1.94080 -0.00588 -0.02764 -0.04869 -0.07865 1.86214 A32 1.83239 0.00259 0.00066 0.01463 0.01194 1.84433 A33 1.70160 0.00142 0.01237 -0.00605 0.00691 1.70851 A34 1.99546 0.00343 0.02388 0.02815 0.05668 2.05214 A35 2.15486 -0.00568 -0.05733 -0.00829 -0.07402 2.08084 A36 1.79478 0.00509 0.05610 0.02033 0.07466 1.86945 A37 1.84043 0.00689 0.02397 0.00892 0.03320 1.87363 A38 1.91907 -0.00812 -0.04111 -0.04089 -0.08067 1.83840 A39 1.83710 -0.00623 -0.04774 -0.01938 -0.07128 1.76582 A40 1.96331 0.00440 0.02610 0.05363 0.07731 2.04062 A41 1.91481 -0.00550 -0.00653 -0.04717 -0.05229 1.86252 A42 1.97973 0.00772 0.04056 0.03754 0.07490 2.05463 A43 1.84795 -0.00189 -0.04525 0.05284 -0.02242 1.82553 A44 2.23797 0.01133 0.12391 -0.00596 0.08167 2.31964 A45 2.08625 0.00313 0.09717 -0.01669 0.04104 2.12729 A46 1.80305 0.01522 0.01917 0.08956 0.10363 1.90668 A47 2.35605 -0.01455 -0.12594 0.03682 -0.08909 2.26696 A48 2.11007 -0.00015 0.11113 -0.11478 -0.00271 2.10736 A49 1.98629 -0.00759 0.04543 -0.09216 -0.04405 1.94223 D1 -0.82248 0.01120 0.08427 0.04618 0.13174 -0.69074 D2 3.12766 -0.00221 -0.00512 -0.02007 -0.02459 3.10308 D3 1.15054 -0.00188 -0.00088 -0.00047 0.00080 1.15134 D4 1.25343 0.00989 0.06913 0.05057 0.11980 1.37323 D5 -1.07961 -0.00351 -0.02026 -0.01568 -0.03653 -1.11614 D6 -3.05674 -0.00319 -0.01602 0.00391 -0.01114 -3.06787 D7 -2.99223 0.00995 0.06667 0.04775 0.11479 -2.87744 D8 0.95792 -0.00346 -0.02271 -0.01850 -0.04154 0.91638 D9 -1.01921 -0.00314 -0.01847 0.00110 -0.01615 -1.03536 D10 -0.01479 -0.00056 -0.00733 -0.00048 -0.00749 -0.02227 D11 2.04478 -0.00222 -0.02098 0.00118 -0.02031 2.02448 D12 -2.16192 -0.00217 -0.02107 -0.00675 -0.02805 -2.18998 D13 -2.06127 0.00122 0.01091 -0.00820 0.00362 -2.05765 D14 -0.00170 -0.00044 -0.00273 -0.00654 -0.00920 -0.01090 D15 2.07478 -0.00039 -0.00283 -0.01447 -0.01695 2.05783 D16 2.13938 0.00126 0.00990 0.00502 0.01547 2.15485 D17 -2.08424 -0.00040 -0.00374 0.00667 0.00265 -2.08158 D18 -0.00776 -0.00035 -0.00384 -0.00125 -0.00509 -0.01285 D19 -3.05858 0.00398 0.04101 0.08065 0.12143 -2.93715 D20 0.87086 -0.01005 -0.07061 -0.04708 -0.12124 0.74962 D21 -0.75943 0.01643 0.12419 0.14787 0.27548 -0.48395 D22 -3.11318 0.00241 0.01257 0.02014 0.03281 -3.08037 D23 1.17978 0.01628 0.11841 0.13272 0.25056 1.43033 D24 -1.17398 0.00226 0.00679 0.00499 0.00788 -1.16609 D25 -1.06170 0.00174 0.01740 0.02134 0.03463 -1.02707 D26 3.10086 -0.00318 -0.00655 -0.02576 -0.03118 3.06968 D27 0.96256 -0.00417 0.00007 -0.03640 -0.04105 0.92151 D28 1.06201 0.00095 -0.00733 0.00779 0.00261 1.06462 D29 -1.05862 -0.00397 -0.03128 -0.03931 -0.06320 -1.12182 D30 3.08627 -0.00496 -0.02465 -0.04995 -0.07307 3.01320 D31 -3.12728 0.00292 0.01311 0.01961 0.03159 -3.09569 D32 1.03528 -0.00200 -0.01085 -0.02749 -0.03422 1.00106 D33 -1.10302 -0.00300 -0.00422 -0.03813 -0.04409 -1.14711 D34 0.83380 -0.01009 -0.07784 -0.03849 -0.11745 0.71635 D35 -1.24656 -0.00911 -0.06509 -0.04396 -0.10900 -1.35556 D36 3.00217 -0.00882 -0.06156 -0.03988 -0.10165 2.90052 D37 -3.13421 0.00242 0.00348 0.02890 0.03213 -3.10208 D38 1.06862 0.00340 0.01623 0.02343 0.04058 1.10920 D39 -0.96583 0.00369 0.01976 0.02752 0.04794 -0.91790 D40 -1.12153 0.00062 -0.00653 -0.00276 -0.01154 -1.13307 D41 3.08130 0.00159 0.00622 -0.00823 -0.00309 3.07821 D42 1.04685 0.00189 0.00975 -0.00414 0.00426 1.05111 D43 -0.86486 0.01014 0.07412 0.04611 0.12355 -0.74132 D44 3.04622 -0.00438 -0.04556 -0.07843 -0.12422 2.92200 D45 3.13881 -0.00184 -0.00205 -0.02563 -0.02687 3.11193 D46 0.76671 -0.01636 -0.12172 -0.15016 -0.27464 0.49207 D47 1.16071 -0.00114 0.00655 -0.00555 0.00491 1.16562 D48 -1.21139 -0.01566 -0.11313 -0.13008 -0.24285 -1.45425 D49 -3.02789 0.00640 0.03093 0.03275 0.06601 -2.96187 D50 1.08852 0.00397 0.01745 0.01738 0.03571 1.12422 D51 -0.75270 -0.00239 -0.04548 -0.00528 -0.04866 -0.80136 D52 1.15291 0.00585 0.05034 0.03407 0.08278 1.23569 D53 -1.01387 0.00342 0.03686 0.01870 0.05248 -0.96139 D54 -2.85509 -0.00295 -0.02606 -0.00396 -0.03189 -2.88698 D55 -0.95153 0.00453 0.03246 0.02740 0.06050 -0.89103 D56 -3.11831 0.00211 0.01898 0.01203 0.03019 -3.08812 D57 1.32365 -0.00426 -0.04394 -0.01063 -0.05417 1.26948 D58 -0.00400 -0.00046 -0.00418 -0.00397 -0.00828 -0.01228 D59 2.39263 0.01329 0.10894 0.10945 0.22463 2.61727 D60 -2.38615 -0.01356 -0.10894 -0.11870 -0.23406 -2.62021 D61 0.01048 0.00018 0.00417 -0.00528 -0.00114 0.00933 D62 -0.01934 -0.00291 -0.01573 -0.01843 -0.03479 -0.05413 D63 2.07232 -0.00596 -0.03644 -0.03268 -0.06711 2.00520 D64 -1.98972 0.00327 0.03000 0.02071 0.05400 -1.93571 D65 -2.15098 0.00057 0.00391 0.01530 0.02183 -2.12915 D66 -0.05932 -0.00249 -0.01681 0.00105 -0.01049 -0.06982 D67 2.16183 0.00675 0.04963 0.05444 0.11063 2.27245 D68 1.75228 0.00099 0.01483 -0.01423 0.00218 1.75446 D69 -2.43925 -0.00207 -0.00589 -0.02849 -0.03014 -2.46940 D70 -0.21810 0.00717 0.06055 0.02490 0.09097 -0.12713 D71 1.87734 0.00377 0.02769 0.02725 0.05481 1.93215 D72 -1.07740 -0.00071 -0.02261 -0.03799 -0.06004 -1.13744 D73 -2.28331 -0.00598 -0.03474 -0.04704 -0.07468 -2.35799 D74 1.04513 -0.01046 -0.08505 -0.11228 -0.18953 0.85560 D75 0.00448 -0.00040 0.01356 0.00938 0.02268 0.02716 D76 -2.95027 -0.00488 -0.03675 -0.05586 -0.09217 -3.04244 D77 -1.60788 -0.01591 -0.14399 -0.02630 -0.17179 -1.77967 D78 1.03135 0.01044 0.13397 0.03556 0.17033 1.20168 D79 0.36466 -0.01357 -0.14412 -0.04696 -0.18728 0.17738 D80 3.00389 0.01277 0.13384 0.01491 0.15484 -3.12446 D81 2.57658 -0.00620 -0.08584 0.01542 -0.06443 2.51215 D82 -1.06738 0.02015 0.19212 0.07729 0.27769 -0.78969 D83 -0.37444 0.01433 0.14368 0.06758 0.20734 -0.16710 D84 -3.06628 -0.01227 -0.12697 0.01093 -0.10433 3.11257 D85 0.23262 -0.00772 -0.08005 -0.05366 -0.13968 0.09293 D86 -3.06268 -0.00629 -0.07620 0.01615 -0.05024 -3.11292 Item Value Threshold Converged? Maximum Force 0.049570 0.000450 NO RMS Force 0.007991 0.000300 NO Maximum Displacement 0.364237 0.001800 NO RMS Displacement 0.080523 0.001200 NO Predicted change in Energy=-7.923860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316416 -1.814118 0.054728 2 6 0 1.194813 -1.809762 -0.111819 3 6 0 0.186400 0.687615 0.035268 4 6 0 -0.903154 -0.369842 0.121889 5 1 0 -0.710244 -2.306785 -0.826276 6 1 0 -0.602854 -2.400686 0.915533 7 1 0 -1.549024 -0.214745 -0.733809 8 1 0 -1.500415 -0.218394 1.009009 9 6 0 1.736526 -0.829978 -0.981941 10 1 0 2.768304 -0.914586 -1.272937 11 6 0 1.226256 0.442992 -0.899322 12 1 0 1.898070 1.247601 -1.140950 13 1 0 -0.192897 1.690307 0.118638 14 1 0 1.620925 -2.797170 -0.122163 15 6 0 1.368302 0.367357 1.898160 16 1 0 2.037781 1.196376 1.983391 17 6 0 1.943632 -0.940678 1.772017 18 1 0 3.013002 -0.996572 1.704903 19 6 0 1.270364 -1.800322 2.772203 20 6 0 0.297526 0.261210 2.788712 21 8 0 0.210315 -1.030960 3.238592 22 8 0 1.400153 -2.979314 3.081775 23 8 0 -0.506527 1.070084 3.110157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520385 0.000000 3 C 2.551836 2.697299 0.000000 4 C 1.560354 2.555280 1.520804 0.000000 5 H 1.083508 2.094450 3.242323 2.165174 0.000000 6 H 1.080321 2.153195 3.306869 2.200994 1.747640 7 H 2.167742 3.234130 2.101768 1.083246 2.255823 8 H 2.204277 3.324600 2.148107 1.080111 2.890332 9 C 2.501556 1.417936 2.395974 2.897943 2.862144 10 H 3.476686 2.150676 3.308274 3.965083 3.773330 11 C 2.895616 2.386640 1.419366 2.497590 3.364021 12 H 3.963296 3.301689 2.151020 3.472425 4.419953 13 H 3.507183 3.772179 1.075271 2.179148 4.139716 14 H 2.179673 1.075477 3.771786 3.510335 2.484069 15 C 3.315924 2.968158 2.229310 2.976259 4.346716 16 H 4.280777 3.759969 2.735257 3.816716 5.264789 17 C 2.969814 2.205647 2.958969 3.339606 3.957326 18 H 3.804797 2.695842 3.689695 4.270246 4.688932 19 C 3.146860 2.885027 3.854299 3.714111 4.138642 20 C 3.486915 3.675204 2.788480 2.991956 4.547343 21 O 3.320809 3.577852 3.635293 3.375016 4.358705 22 O 3.669782 3.407206 4.919427 4.568970 4.492096 23 O 4.205997 4.644266 3.175118 3.340726 5.190400 6 7 8 9 10 6 H 0.000000 7 H 2.897223 0.000000 8 H 2.361515 1.743499 0.000000 9 C 3.397090 3.351853 3.849117 0.000000 10 H 4.285160 4.406785 4.890186 1.075362 0.000000 11 C 3.837426 2.856955 3.393212 1.373919 2.088185 12 H 4.877882 3.766521 4.280323 2.089908 2.334476 13 H 4.187998 2.488969 2.479012 3.359432 4.182183 14 H 2.485800 4.134200 4.203855 2.149982 2.486942 15 C 3.537382 3.972015 3.059940 3.140729 3.695841 16 H 4.588259 4.715889 3.933169 3.604172 3.948860 17 C 3.057741 4.359448 3.600741 2.763952 3.154761 18 H 3.958415 5.231697 4.632576 2.979308 2.989002 19 C 2.704922 4.770233 3.645349 3.905441 4.403579 20 C 3.377154 4.005550 2.574870 4.180817 4.897370 21 O 2.816735 4.420571 2.925390 4.492506 5.187557 22 O 3.006568 5.558702 4.509139 4.609401 5.009836 23 O 4.107541 4.184933 2.657596 5.038530 5.820219 11 12 13 14 15 11 C 0.000000 12 H 1.075693 0.000000 13 H 2.146167 2.480865 0.000000 14 H 3.355352 4.180300 4.846172 0.000000 15 C 2.802108 3.208063 2.711870 3.762945 0.000000 16 H 3.088073 3.127882 2.949101 4.533821 1.068989 17 C 3.092770 3.643627 3.771008 2.671820 1.434528 18 H 3.470849 3.791868 4.473628 2.918595 2.145388 19 C 4.302848 4.999661 4.622449 3.081226 2.339311 20 C 3.807516 4.356254 3.067919 4.424733 1.396750 21 O 4.508548 5.217351 4.159566 4.050184 2.256764 22 O 5.252766 5.995510 5.755289 3.216696 3.549953 23 O 4.412676 4.887280 3.071194 5.470795 2.340459 16 17 18 19 20 16 H 0.000000 17 C 2.149544 0.000000 18 H 2.416120 1.072931 0.000000 19 C 3.192390 1.480760 2.195890 0.000000 20 C 2.133440 2.277689 3.182840 2.279605 0.000000 21 O 3.142640 2.272307 3.195065 1.390374 1.371022 22 O 4.364562 2.483319 2.903158 1.225847 3.435501 23 O 2.785508 3.440503 4.316584 3.392755 1.184950 21 22 23 21 O 0.000000 22 O 2.288316 0.000000 23 O 2.223678 4.475920 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 0.992713 0.758208 1.499580 2 6 0 1.179714 1.450682 0.159027 3 6 0 1.486109 -1.222339 -0.032040 4 6 0 1.187439 -0.786342 1.393985 5 1 0 1.760340 1.159886 2.150266 6 1 0 0.033400 1.010242 1.927706 7 1 0 2.047299 -1.071705 1.987813 8 1 0 0.335329 -1.327153 1.778784 9 6 0 2.225359 0.966440 -0.667216 10 1 0 2.510846 1.544967 -1.527569 11 6 0 2.374082 -0.395630 -0.768694 12 1 0 2.771600 -0.768780 -1.695977 13 1 0 1.585624 -2.288128 -0.134012 14 1 0 1.012015 2.511991 0.205421 15 6 0 -0.385949 -0.715757 -1.131403 16 1 0 -0.304992 -1.164020 -2.098483 17 6 0 -0.497487 0.713062 -1.068895 18 1 0 -0.426005 1.246926 -1.996829 19 6 0 -1.650447 1.012149 -0.189192 20 6 0 -1.296568 -1.239716 -0.210995 21 8 0 -1.980891 -0.211033 0.383324 22 8 0 -2.172581 2.059711 0.175077 23 8 0 -1.473432 -2.361025 0.128843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040968 0.8715788 0.6751851 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5451693328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.573535847 A.U. after 17 cycles Convg = 0.6869D-08 -V/T = 2.0022 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 0.001352257 0.003749907 0.005030366 2 6 0.007426800 0.005375708 0.006860229 3 6 0.009732064 -0.000738037 -0.001436321 4 6 0.004519195 -0.002046189 0.006642490 5 1 -0.000899418 -0.001844050 0.000980973 6 1 -0.000534981 0.000244535 0.000147723 7 1 -0.000875752 0.001109076 0.000325933 8 1 -0.000678928 -0.000637259 -0.000006748 9 6 0.008370495 0.012594514 0.029030967 10 1 -0.004898761 -0.007859984 -0.012816977 11 6 0.014028499 -0.003738980 0.026369972 12 1 -0.009221486 0.003102538 -0.011704992 13 1 0.006753544 0.001200493 0.009020647 14 1 0.005486678 0.003016615 0.006736564 15 6 0.037339709 -0.014772845 -0.061349089 16 1 -0.008413118 0.008324007 -0.010706016 17 6 0.005640021 0.001936009 -0.019518176 18 1 -0.003291506 -0.010219552 -0.008518711 19 6 -0.012724838 -0.056416899 -0.003788879 20 6 -0.039846925 0.004076108 0.024028928 21 8 -0.002477945 -0.023118756 0.013472321 22 8 -0.000126268 0.058412583 -0.010561547 23 8 -0.016659335 0.018250457 0.011760341 ------------------------------------------------------------------- Cartesian Forces: Max 0.061349089 RMS 0.016935534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065886391 RMS 0.009358040 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= -5.51D-02 DEPred=-7.92D-02 R= 6.95D-01 SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.4270D+00 3.4372D+00 Trust test= 6.95D-01 RLast= 1.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00261 0.00349 0.00473 0.00591 Eigenvalues --- 0.00652 0.00968 0.01396 0.01943 0.02935 Eigenvalues --- 0.03187 0.03320 0.03403 0.03685 0.03822 Eigenvalues --- 0.03928 0.04898 0.05064 0.05574 0.05759 Eigenvalues --- 0.06041 0.06368 0.07759 0.08202 0.08301 Eigenvalues --- 0.08390 0.09004 0.09875 0.10890 0.11523 Eigenvalues --- 0.12126 0.12425 0.14310 0.14885 0.17785 Eigenvalues --- 0.19793 0.21468 0.22922 0.24695 0.25563 Eigenvalues --- 0.26814 0.27173 0.27421 0.28121 0.28244 Eigenvalues --- 0.29270 0.29711 0.29932 0.30257 0.31461 Eigenvalues --- 0.31473 0.31573 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31596 0.31647 0.52653 Eigenvalues --- 0.606311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65541335D-02 EMin= 2.40830520D-03 Quartic linear search produced a step of -0.06085. Iteration 1 RMS(Cart)= 0.04604718 RMS(Int)= 0.00869850 Iteration 2 RMS(Cart)= 0.01192903 RMS(Int)= 0.00102901 Iteration 3 RMS(Cart)= 0.00007232 RMS(Int)= 0.00102725 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00102725 Iteration 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.00001828 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00002100 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87311 -0.00085 -0.00020 0.00194 0.00146 2.87457 R2 2.94864 -0.00316 -0.00048 -0.00489 -0.00603 2.94261 R3 2.04753 0.00037 -0.00014 0.00314 0.00300 2.05054 R4 2.04151 0.00013 0.00013 0.00232 0.00245 2.04396 R5 2.67951 -0.00459 0.00318 -0.01299 -0.00939 2.67012 R6 2.03236 -0.00066 0.00023 0.00034 0.00057 2.03293 R7 4.16807 -0.03997 0.00000 0.00000 0.00000 4.16807 R8 2.87390 -0.00142 0.00027 -0.00314 -0.00309 2.87081 R9 2.68221 -0.00675 0.00365 -0.02045 -0.01654 2.66568 R10 2.03197 -0.00056 0.00031 0.00020 0.00051 2.03247 R11 4.21279 -0.03807 0.00000 0.00000 0.00000 4.21278 R12 2.04704 0.00042 -0.00010 0.00312 0.00303 2.05007 R13 2.04111 0.00028 0.00013 0.00279 0.00292 2.04403 R14 2.03214 -0.00061 0.00032 0.00048 0.00081 2.03295 R15 2.59633 0.00003 0.00155 0.00177 0.00404 2.60037 R16 2.03276 -0.00081 0.00032 0.00004 0.00037 2.03313 R17 2.02010 0.00033 0.00027 0.00313 0.00340 2.02350 R18 2.71087 -0.00181 0.00333 -0.01927 -0.01652 2.69435 R19 2.63948 0.06589 0.02844 0.28411 0.31193 2.95140 R20 2.02755 -0.00222 0.00046 -0.00384 -0.00338 2.02416 R21 2.79823 0.00639 0.00090 0.02665 0.02799 2.82622 R22 2.62743 0.00540 0.00002 0.03661 0.03727 2.66469 R23 2.31652 -0.05886 -0.00505 -0.05234 -0.05739 2.25913 R24 2.59086 0.01928 0.00665 0.02073 0.02750 2.61836 R25 2.23923 0.02695 -0.00048 0.05116 0.05068 2.28991 A1 1.95609 -0.00082 -0.00152 0.01048 0.00875 1.96483 A2 1.84785 0.00074 0.00085 0.00008 0.00098 1.84883 A3 1.93091 0.00031 -0.00034 0.00030 0.00003 1.93094 A4 1.89567 0.00004 0.00087 -0.00283 -0.00193 1.89375 A5 1.94827 0.00047 0.00025 -0.00314 -0.00283 1.94544 A6 1.88035 -0.00074 0.00000 -0.00546 -0.00549 1.87485 A7 2.03638 0.00305 -0.00174 0.01805 0.01572 2.05210 A8 1.97387 0.00065 -0.00193 0.01869 0.01571 1.98957 A9 1.81834 -0.00415 0.00478 -0.04407 -0.03885 1.77949 A10 2.06819 0.00045 -0.00326 0.01945 0.01525 2.08345 A11 1.69325 -0.00235 0.00483 -0.02700 -0.02163 1.67161 A12 1.80849 0.00018 -0.00018 -0.01481 -0.01511 1.79338 A13 2.02922 0.00407 -0.00213 0.02485 0.02214 2.05137 A14 1.97280 0.00066 -0.00203 0.02075 0.01715 1.98995 A15 1.80528 -0.00571 0.00502 -0.04810 -0.04279 1.76250 A16 2.06031 0.00036 -0.00286 0.01923 0.01512 2.07543 A17 1.70829 -0.00177 0.00369 -0.02711 -0.02315 1.68514 A18 1.82987 0.00001 0.00066 -0.02053 -0.01952 1.81035 A19 1.95169 0.00036 -0.00128 0.01048 0.00906 1.96075 A20 1.89941 0.00044 0.00052 0.00036 0.00100 1.90041 A21 1.95311 -0.00040 0.00013 -0.00402 -0.00394 1.94917 A22 1.85732 -0.00064 0.00100 -0.00714 -0.00612 1.85119 A23 1.92351 0.00056 -0.00031 0.00338 0.00314 1.92665 A24 1.87446 -0.00035 0.00004 -0.00387 -0.00385 1.87061 A25 2.06946 0.00012 -0.00237 0.02463 0.01792 2.08738 A26 2.05040 0.00085 -0.00265 0.01718 0.01379 2.06420 A27 2.03255 0.00252 -0.00401 0.04043 0.03235 2.06490 A28 2.06164 -0.00085 -0.00254 0.00993 0.00690 2.06854 A29 2.06751 0.00108 -0.00244 0.02609 0.01997 2.08748 A30 2.03485 0.00273 -0.00391 0.03862 0.03106 2.06590 A31 1.86214 -0.00657 0.00479 -0.06256 -0.05769 1.80446 A32 1.84433 0.00268 -0.00073 0.01447 0.01409 1.85843 A33 1.70851 0.00136 -0.00042 0.01357 0.01216 1.72066 A34 2.05214 0.00307 -0.00345 0.04442 0.04114 2.09328 A35 2.08084 0.00003 0.00450 -0.00550 0.00000 2.08084 A36 1.86945 -0.00081 -0.00454 -0.01052 -0.01569 1.85375 A37 1.87363 0.00195 -0.00202 0.00273 0.00008 1.87371 A38 1.83840 -0.00464 0.00491 -0.04839 -0.04339 1.79501 A39 1.76582 -0.00398 0.00434 -0.04363 -0.03810 1.72772 A40 2.04062 0.00322 -0.00470 0.04734 0.04296 2.08358 A41 1.86252 0.00049 0.00318 -0.00243 -0.00023 1.86229 A42 2.05463 0.00176 -0.00456 0.02687 0.01969 2.07432 A43 1.82553 0.01693 0.00136 0.08243 0.08183 1.90736 A44 2.31964 -0.00958 -0.00497 -0.02961 -0.03813 2.28151 A45 2.12729 -0.00661 -0.00250 -0.02694 -0.03303 2.09426 A46 1.90668 -0.01272 -0.00631 -0.02851 -0.03580 1.87088 A47 2.26696 0.00877 0.00542 0.03766 0.04314 2.31010 A48 2.10736 0.00402 0.00016 -0.00560 -0.00536 2.10200 A49 1.94223 -0.00296 0.00268 -0.01959 -0.01624 1.92600 D1 -0.69074 0.00419 -0.00802 0.06277 0.05466 -0.63609 D2 3.10308 -0.00166 0.00150 -0.02196 -0.02066 3.08241 D3 1.15134 0.00017 -0.00005 0.01184 0.01203 1.16337 D4 1.37323 0.00425 -0.00729 0.06508 0.05770 1.43093 D5 -1.11614 -0.00160 0.00222 -0.01966 -0.01762 -1.13376 D6 -3.06787 0.00023 0.00068 0.01415 0.01507 -3.05280 D7 -2.87744 0.00394 -0.00698 0.05882 0.05177 -2.82567 D8 0.91638 -0.00190 0.00253 -0.02591 -0.02355 0.89283 D9 -1.03536 -0.00007 0.00098 0.00789 0.00914 -1.02621 D10 -0.02227 0.00047 0.00046 0.00180 0.00224 -0.02003 D11 2.02448 0.00017 0.00124 -0.00056 0.00070 2.02518 D12 -2.18998 -0.00023 0.00171 -0.00756 -0.00580 -2.19578 D13 -2.05765 0.00002 -0.00022 -0.00262 -0.00285 -2.06050 D14 -0.01090 -0.00029 0.00056 -0.00498 -0.00439 -0.01529 D15 2.05783 -0.00068 0.00103 -0.01198 -0.01089 2.04694 D16 2.15485 0.00062 -0.00094 0.00779 0.00679 2.16165 D17 -2.08158 0.00031 -0.00016 0.00543 0.00525 -2.07633 D18 -0.01285 -0.00008 0.00031 -0.00157 -0.00125 -0.01410 D19 -2.93715 0.00319 -0.00739 0.10358 0.09637 -2.84078 D20 0.74962 -0.00423 0.00738 -0.06561 -0.05834 0.69127 D21 -0.48395 0.00951 -0.01676 0.19272 0.17605 -0.30789 D22 -3.08037 0.00209 -0.00200 0.02353 0.02134 -3.05903 D23 1.43033 0.00841 -0.01525 0.16476 0.14939 1.57972 D24 -1.16609 0.00099 -0.00048 -0.00443 -0.00533 -1.17142 D25 -1.02707 -0.00095 -0.00211 -0.00393 -0.00600 -1.03307 D26 3.06968 -0.00317 0.00190 -0.03372 -0.03195 3.03772 D27 0.92151 -0.00140 0.00250 -0.02378 -0.02162 0.89988 D28 1.06462 0.00028 -0.00016 -0.00702 -0.00671 1.05791 D29 -1.12182 -0.00194 0.00385 -0.03681 -0.03266 -1.15448 D30 3.01320 -0.00017 0.00445 -0.02687 -0.02234 2.99086 D31 -3.09569 -0.00003 -0.00192 -0.00029 -0.00213 -3.09781 D32 1.00106 -0.00225 0.00208 -0.03007 -0.02808 0.97298 D33 -1.14711 -0.00048 0.00268 -0.02013 -0.01775 -1.16486 D34 0.71635 -0.00383 0.00715 -0.05984 -0.05287 0.66347 D35 -1.35556 -0.00416 0.00663 -0.06169 -0.05530 -1.41086 D36 2.90052 -0.00368 0.00619 -0.05487 -0.04895 2.85158 D37 -3.10208 0.00290 -0.00196 0.03246 0.03084 -3.07124 D38 1.10920 0.00257 -0.00247 0.03061 0.02841 1.13761 D39 -0.91790 0.00306 -0.00292 0.03743 0.03477 -0.88313 D40 -1.13307 -0.00001 0.00070 -0.00953 -0.00865 -1.14172 D41 3.07821 -0.00034 0.00019 -0.01137 -0.01107 3.06713 D42 1.05111 0.00015 -0.00026 -0.00456 -0.00472 1.04639 D43 -0.74132 0.00434 -0.00752 0.06241 0.05509 -0.68622 D44 2.92200 -0.00246 0.00756 -0.09957 -0.09204 2.82996 D45 3.11193 -0.00297 0.00164 -0.03544 -0.03382 3.07811 D46 0.49207 -0.00977 0.01671 -0.19742 -0.18096 0.31111 D47 1.16562 -0.00200 -0.00030 -0.00094 -0.00126 1.16436 D48 -1.45425 -0.00880 0.01478 -0.16292 -0.14839 -1.60264 D49 -2.96187 0.00362 -0.00402 0.03411 0.03012 -2.93175 D50 1.12422 0.00214 -0.00217 0.00835 0.00619 1.13041 D51 -0.80136 0.00186 0.00296 0.01119 0.01499 -0.78637 D52 1.23569 0.00157 -0.00504 0.03124 0.02561 1.26131 D53 -0.96139 0.00010 -0.00319 0.00548 0.00168 -0.95971 D54 -2.88698 -0.00019 0.00194 0.00832 0.01048 -2.87650 D55 -0.89103 0.00189 -0.00368 0.02788 0.02410 -0.86693 D56 -3.08812 0.00041 -0.00184 0.00212 0.00017 -3.08795 D57 1.26948 0.00012 0.00330 0.00497 0.00897 1.27845 D58 -0.01228 -0.00008 0.00050 0.00013 0.00072 -0.01156 D59 2.61727 0.00613 -0.01367 0.15558 0.14284 2.76011 D60 -2.62021 -0.00660 0.01424 -0.16074 -0.14757 -2.76778 D61 0.00933 -0.00040 0.00007 -0.00528 -0.00545 0.00389 D62 -0.05413 -0.00135 0.00212 -0.00263 -0.00037 -0.05449 D63 2.00520 -0.00386 0.00408 -0.03318 -0.02963 1.97557 D64 -1.93571 0.00211 -0.00329 0.04644 0.04251 -1.89321 D65 -2.12915 0.00319 -0.00133 0.03965 0.03821 -2.09093 D66 -0.06982 0.00068 0.00064 0.00910 0.00895 -0.06086 D67 2.27245 0.00665 -0.00673 0.08872 0.08109 2.35354 D68 1.75446 0.00089 -0.00013 0.01415 0.01263 1.76709 D69 -2.46940 -0.00162 0.00183 -0.01641 -0.01663 -2.48603 D70 -0.12713 0.00435 -0.00554 0.06322 0.05551 -0.07162 D71 1.93215 0.00180 -0.00334 0.02130 0.01754 1.94969 D72 -1.13744 0.00072 0.00365 -0.03625 -0.03250 -1.16994 D73 -2.35799 -0.00525 0.00454 -0.04773 -0.04415 -2.40214 D74 0.85560 -0.00633 0.01153 -0.10529 -0.09419 0.76140 D75 0.02716 -0.00138 -0.00138 0.00332 0.00197 0.02913 D76 -3.04244 -0.00247 0.00561 -0.05424 -0.04807 -3.09051 D77 -1.77967 -0.00389 0.01045 -0.07810 -0.06951 -1.84918 D78 1.20168 0.00161 -0.01036 0.11400 0.10300 1.30468 D79 0.17738 -0.00320 0.01140 -0.09357 -0.08450 0.09288 D80 -3.12446 0.00230 -0.00942 0.09853 0.08801 -3.03644 D81 2.51215 0.00360 0.00392 -0.00239 -0.00030 2.51186 D82 -0.78969 0.00910 -0.01690 0.18971 0.17222 -0.61747 D83 -0.16710 0.00319 -0.01262 0.10240 0.09128 -0.07583 D84 3.11257 -0.00087 0.00635 -0.06127 -0.05754 3.05503 D85 0.09293 -0.00242 0.00850 -0.07493 -0.06347 0.02947 D86 -3.11292 -0.00113 0.00306 -0.02134 -0.01802 -3.13094 Item Value Threshold Converged? Maximum Force 0.065905 0.000450 NO RMS Force 0.008308 0.000300 NO Maximum Displacement 0.282072 0.001800 NO RMS Displacement 0.054719 0.001200 NO Predicted change in Energy=-3.463067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289005 -1.799246 0.079114 2 6 0 1.217956 -1.817912 -0.127372 3 6 0 0.213020 0.705251 -0.002207 4 6 0 -0.866924 -0.354374 0.134854 5 1 0 -0.713720 -2.307093 -0.780620 6 1 0 -0.560386 -2.368266 0.958015 7 1 0 -1.536444 -0.211279 -0.706670 8 1 0 -1.444623 -0.189515 1.034333 9 6 0 1.774861 -0.830664 -0.970980 10 1 0 2.766940 -0.966008 -1.364403 11 6 0 1.269434 0.447278 -0.900692 12 1 0 1.884603 1.259952 -1.245162 13 1 0 -0.147254 1.713370 0.101147 14 1 0 1.649459 -2.803239 -0.111833 15 6 0 1.380153 0.366425 1.866701 16 1 0 2.017998 1.224869 1.919743 17 6 0 1.948489 -0.936667 1.757996 18 1 0 3.011184 -1.041132 1.673676 19 6 0 1.212077 -1.808737 2.724391 20 6 0 0.187285 0.239840 2.866857 21 8 0 0.153624 -1.075941 3.299766 22 8 0 1.399208 -2.943786 3.049682 23 8 0 -0.637096 1.036505 3.259424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521156 0.000000 3 C 2.555611 2.718807 0.000000 4 C 1.557162 2.560749 1.519167 0.000000 5 H 1.085096 2.096999 3.246381 2.162100 0.000000 6 H 1.081618 2.154867 3.311599 2.197117 1.746455 7 H 2.166841 3.240922 2.096883 1.084848 2.252727 8 H 2.199802 3.330249 2.150070 1.081655 2.883125 9 C 2.510058 1.412968 2.395183 2.903231 2.899848 10 H 3.480923 2.157624 3.342334 3.978296 3.775488 11 C 2.904414 2.394110 1.410615 2.505799 3.396157 12 H 3.979569 3.341724 2.155648 3.475830 4.437442 13 H 3.515545 3.792885 1.075539 2.189664 4.154819 14 H 2.191370 1.075781 3.792740 3.519941 2.505604 15 C 3.266755 2.962088 2.229309 2.927149 4.305846 16 H 4.225571 3.753566 2.687348 3.742007 5.218141 17 C 2.927296 2.205648 2.967501 3.301546 3.925557 18 H 3.742808 2.657598 3.699751 4.228396 4.636932 19 C 3.041517 2.851784 3.840910 3.625345 4.030156 20 C 3.486579 3.776510 2.906681 2.988024 4.539027 21 O 3.330418 3.664505 3.752225 3.402770 4.349433 22 O 3.603374 3.375516 4.902707 4.509616 4.420526 23 O 4.275163 4.802010 3.386837 3.427871 5.244756 6 7 8 9 10 6 H 0.000000 7 H 2.894211 0.000000 8 H 2.352585 1.743559 0.000000 9 C 3.396854 3.379088 3.846743 0.000000 10 H 4.293140 4.418296 4.908579 1.075789 0.000000 11 C 3.838010 2.888649 3.393513 1.376057 2.110671 12 H 4.898563 3.762719 4.287283 2.111372 2.397423 13 H 4.191021 2.507328 2.484950 3.363940 4.221308 14 H 2.493429 4.149947 4.209346 2.155206 2.488597 15 C 3.474181 3.932241 2.996876 3.105037 3.760133 16 H 4.525881 4.647002 3.843719 3.555363 4.018267 17 C 2.997315 4.329610 3.548962 2.736548 3.228018 18 H 3.876799 5.199579 4.581291 2.926944 3.048807 19 C 2.564134 4.677437 3.540654 3.863823 4.454889 20 C 3.317364 3.993099 2.491106 4.288982 5.100221 21 O 2.768341 4.433452 2.910726 4.574696 5.347521 22 O 2.923406 5.494982 4.442411 4.557645 5.026574 23 O 4.110332 4.253903 2.665756 5.215379 6.080896 11 12 13 14 15 11 C 0.000000 12 H 1.075886 0.000000 13 H 2.147947 2.479230 0.000000 14 H 3.366390 4.224837 4.865521 0.000000 15 C 2.770787 3.276668 2.695258 3.746184 0.000000 16 H 3.019908 3.167909 2.869537 4.526452 1.070787 17 C 3.073278 3.721313 3.762976 2.658904 1.425788 18 H 3.446219 3.883785 4.476144 2.854358 2.163039 19 C 4.270143 5.062262 4.597220 3.037187 2.344187 20 C 3.925366 4.564013 3.151564 4.502319 1.561816 21 O 4.605330 5.395280 4.254638 4.106104 2.374545 22 O 5.207841 6.029320 5.724902 3.174516 3.515296 23 O 4.613957 5.167222 3.266926 5.597976 2.541254 16 17 18 19 20 16 H 0.000000 17 C 2.168693 0.000000 18 H 2.486307 1.071142 0.000000 19 C 3.240329 1.495570 2.220362 0.000000 20 C 2.284473 2.390728 3.322496 2.295030 0.000000 21 O 3.267121 2.370230 3.288013 1.410095 1.385577 22 O 4.363181 2.449222 2.848149 1.195478 3.411401 23 O 2.979891 3.582309 4.487886 3.435273 1.211770 21 22 23 21 O 0.000000 22 O 2.258953 0.000000 23 O 2.255946 4.475851 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 0.973434 0.634922 1.520964 2 6 0 1.305371 1.375443 0.234356 3 6 0 1.446554 -1.324804 -0.049635 4 6 0 1.069787 -0.911183 1.362751 5 1 0 1.713773 0.953552 2.247468 6 1 0 0.003548 0.934936 1.894073 7 1 0 1.861693 -1.281229 2.005281 8 1 0 0.155358 -1.401819 1.667829 9 6 0 2.323571 0.838735 -0.585213 10 1 0 2.778921 1.455812 -1.339662 11 6 0 2.388585 -0.527801 -0.733153 12 1 0 2.895140 -0.925122 -1.595167 13 1 0 1.453924 -2.388756 -0.206912 14 1 0 1.190088 2.442901 0.301794 15 6 0 -0.342864 -0.634510 -1.185988 16 1 0 -0.220066 -1.094434 -2.145142 17 6 0 -0.368028 0.786841 -1.076431 18 1 0 -0.207142 1.384235 -1.950834 19 6 0 -1.506870 1.127875 -0.168982 20 6 0 -1.450669 -1.165859 -0.221777 21 8 0 -2.064134 -0.060734 0.345833 22 8 0 -1.969798 2.186614 0.137511 23 8 0 -1.798376 -2.285635 0.084147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1990276 0.8552957 0.6609520 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4112045727 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.590477948 A.U. after 16 cycles Convg = 0.7535D-08 -V/T = 2.0030 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 0.001139324 0.000718362 0.002057302 2 6 0.009082873 0.013286391 0.008108279 3 6 0.014714115 -0.002761354 0.009155091 4 6 0.001066304 0.000366152 0.002762267 5 1 -0.000437502 -0.001234709 0.001677702 6 1 -0.000573908 0.000270193 -0.001202347 7 1 -0.000835474 -0.000287895 0.000966805 8 1 -0.000223210 -0.000233719 -0.001936109 9 6 0.002858063 0.004224480 0.016492029 10 1 -0.004808329 -0.004269741 -0.005790867 11 6 0.006176135 -0.003048623 0.015193894 12 1 -0.006411680 0.000082305 -0.005476168 13 1 0.004961634 0.000076304 0.004800630 14 1 0.003964724 0.003178842 0.003993460 15 6 -0.033329707 -0.013077421 -0.002931574 16 1 -0.009246602 0.004642771 -0.005174944 17 6 -0.024919218 0.006145820 -0.006441127 18 1 -0.003894440 -0.008779239 -0.004275657 19 6 0.003122263 -0.012110527 0.008187351 20 6 -0.004386344 0.025055737 0.000964947 21 8 0.012605085 -0.000347092 -0.018772930 22 8 -0.000054911 0.007096041 -0.005312690 23 8 0.029430804 -0.018993078 -0.017045343 ------------------------------------------------------------------- Cartesian Forces: Max 0.033329707 RMS 0.009843175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038030927 RMS 0.006177361 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.69D-02 DEPred=-3.46D-02 R= 4.89D-01 Trust test= 4.89D-01 RLast= 6.71D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00238 0.00316 0.00366 0.00534 Eigenvalues --- 0.00637 0.01129 0.01196 0.01920 0.02836 Eigenvalues --- 0.03131 0.03176 0.03407 0.03595 0.03612 Eigenvalues --- 0.03782 0.04949 0.05053 0.05741 0.05893 Eigenvalues --- 0.06292 0.06616 0.07825 0.08312 0.08457 Eigenvalues --- 0.08498 0.09206 0.10095 0.10996 0.11832 Eigenvalues --- 0.12210 0.13543 0.15055 0.15073 0.19789 Eigenvalues --- 0.21335 0.21578 0.23757 0.25015 0.25737 Eigenvalues --- 0.27098 0.27225 0.27396 0.28172 0.28606 Eigenvalues --- 0.28842 0.29848 0.30059 0.31349 0.31462 Eigenvalues --- 0.31524 0.31564 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31628 0.31929 0.48585 Eigenvalues --- 0.655761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70734353D-02 EMin= 2.33385421D-03 Quartic linear search produced a step of -0.18984. Iteration 1 RMS(Cart)= 0.05351171 RMS(Int)= 0.00358765 Iteration 2 RMS(Cart)= 0.00291226 RMS(Int)= 0.00145891 Iteration 3 RMS(Cart)= 0.00002031 RMS(Int)= 0.00145883 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145883 Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87457 -0.00067 -0.00028 0.00020 -0.00019 2.87438 R2 2.94261 -0.00210 0.00114 -0.00004 0.00117 2.94378 R3 2.05054 -0.00058 -0.00057 0.00050 -0.00007 2.05047 R4 2.04396 -0.00098 -0.00047 -0.00228 -0.00274 2.04122 R5 2.67012 -0.00907 0.00178 -0.04407 -0.04191 2.62821 R6 2.03293 -0.00126 -0.00011 -0.00413 -0.00424 2.02869 R7 4.16807 -0.02941 0.00000 0.00000 0.00000 4.16807 R8 2.87081 -0.00047 0.00059 -0.00174 -0.00099 2.86982 R9 2.66568 -0.00806 0.00314 -0.04601 -0.04267 2.62301 R10 2.03247 -0.00113 -0.00010 -0.00393 -0.00402 2.02845 R11 4.21278 -0.03110 0.00000 0.00000 0.00000 4.21279 R12 2.05007 -0.00027 -0.00057 0.00112 0.00054 2.05061 R13 2.04403 -0.00153 -0.00055 -0.00345 -0.00401 2.04002 R14 2.03295 -0.00178 -0.00015 -0.00607 -0.00622 2.02672 R15 2.60037 -0.00433 -0.00077 -0.01460 -0.01478 2.58559 R16 2.03313 -0.00185 -0.00007 -0.00653 -0.00660 2.02653 R17 2.02350 -0.00204 -0.00065 -0.00501 -0.00566 2.01784 R18 2.69435 -0.00523 0.00314 -0.03806 -0.03480 2.65954 R19 2.95140 -0.03636 -0.05922 -0.06029 -0.12094 2.83046 R20 2.02416 -0.00267 0.00064 -0.01037 -0.00973 2.01444 R21 2.82622 -0.01022 -0.00531 -0.01842 -0.02187 2.80435 R22 2.66469 -0.01125 -0.00707 -0.01428 -0.02096 2.64373 R23 2.25913 -0.00819 0.01089 -0.07551 -0.06462 2.19451 R24 2.61836 -0.00027 -0.00522 0.01753 0.01069 2.62906 R25 2.28991 -0.03803 -0.00962 -0.01398 -0.02360 2.26631 A1 1.96483 -0.00160 -0.00166 0.00106 -0.00089 1.96394 A2 1.84883 0.00073 -0.00019 0.00382 0.00372 1.85254 A3 1.93094 0.00081 0.00000 0.00551 0.00561 1.93654 A4 1.89375 0.00065 0.00037 -0.00163 -0.00102 1.89273 A5 1.94544 0.00045 0.00054 0.00058 0.00104 1.94648 A6 1.87485 -0.00101 0.00104 -0.00996 -0.00897 1.86589 A7 2.05210 0.00219 -0.00298 0.01904 0.01545 2.06755 A8 1.98957 0.00042 -0.00298 0.02065 0.01718 2.00675 A9 1.77949 -0.00194 0.00737 -0.03669 -0.02937 1.75013 A10 2.08345 -0.00096 -0.00290 0.00757 0.00379 2.08723 A11 1.67161 -0.00039 0.00411 -0.02216 -0.01758 1.65404 A12 1.79338 -0.00050 0.00287 -0.02266 -0.01970 1.77368 A13 2.05137 0.00203 -0.00420 0.02075 0.01582 2.06719 A14 1.98995 0.00026 -0.00326 0.02077 0.01646 2.00641 A15 1.76250 -0.00211 0.00812 -0.04407 -0.03582 1.72668 A16 2.07543 -0.00039 -0.00287 0.01428 0.01053 2.08596 A17 1.68514 -0.00097 0.00439 -0.01864 -0.01391 1.67123 A18 1.81035 -0.00008 0.00371 -0.03118 -0.02731 1.78305 A19 1.96075 -0.00153 -0.00172 0.00264 0.00091 1.96166 A20 1.90041 0.00041 -0.00019 -0.00278 -0.00282 1.89759 A21 1.94917 0.00039 0.00075 0.00057 0.00116 1.95033 A22 1.85119 0.00091 0.00116 0.00294 0.00411 1.85530 A23 1.92665 0.00074 -0.00060 0.00359 0.00301 1.92966 A24 1.87061 -0.00087 0.00073 -0.00750 -0.00677 1.86384 A25 2.08738 -0.00105 -0.00340 0.00204 -0.00391 2.08347 A26 2.06420 0.00057 -0.00262 0.01709 0.01433 2.07852 A27 2.06490 0.00144 -0.00614 0.03375 0.02549 2.09038 A28 2.06854 0.00011 -0.00131 0.01134 0.00996 2.07850 A29 2.08748 -0.00061 -0.00379 0.00457 -0.00133 2.08616 A30 2.06590 0.00139 -0.00590 0.03113 0.02341 2.08931 A31 1.80446 -0.00437 0.01095 -0.08703 -0.07572 1.72873 A32 1.85843 0.00270 -0.00268 0.01172 0.00882 1.86725 A33 1.72066 -0.00110 -0.00231 -0.00522 -0.00750 1.71317 A34 2.09328 0.00227 -0.00781 0.05798 0.04982 2.14310 A35 2.08084 -0.00175 0.00000 -0.01400 -0.01678 2.06406 A36 1.85375 0.00167 0.00298 0.01791 0.02035 1.87411 A37 1.87371 0.00031 -0.00002 -0.00057 -0.00063 1.87308 A38 1.79501 -0.00311 0.00824 -0.07635 -0.06756 1.72745 A39 1.72772 -0.00197 0.00723 -0.03464 -0.02785 1.69987 A40 2.08358 0.00173 -0.00816 0.06907 0.05969 2.14327 A41 1.86229 0.00523 0.00004 0.01406 0.01480 1.87709 A42 2.07432 -0.00341 -0.00374 -0.00077 -0.00832 2.06599 A43 1.90736 -0.01197 -0.01553 -0.03122 -0.05257 1.85479 A44 2.28151 0.00271 0.00724 0.00894 0.00701 2.28852 A45 2.09426 0.00928 0.00627 0.02452 0.02098 2.11523 A46 1.87088 -0.00108 0.00680 -0.02047 -0.01807 1.85281 A47 2.31010 -0.00914 -0.00819 -0.04006 -0.04850 2.26160 A48 2.10200 0.01017 0.00102 0.05863 0.05867 2.16068 A49 1.92600 0.00613 0.00308 0.01428 0.01663 1.94263 D1 -0.63609 0.00130 -0.01038 0.05951 0.04898 -0.58711 D2 3.08241 -0.00104 0.00392 -0.02013 -0.01673 3.06568 D3 1.16337 0.00045 -0.00228 0.01838 0.01595 1.17932 D4 1.43093 0.00166 -0.01095 0.06051 0.04958 1.48051 D5 -1.13376 -0.00067 0.00334 -0.01914 -0.01613 -1.14988 D6 -3.05280 0.00081 -0.00286 0.01937 0.01655 -3.03625 D7 -2.82567 0.00129 -0.00983 0.05365 0.04389 -2.78177 D8 0.89283 -0.00105 0.00447 -0.02600 -0.02181 0.87102 D9 -1.02621 0.00044 -0.00174 0.01252 0.01087 -1.01535 D10 -0.02003 -0.00006 -0.00043 -0.00398 -0.00439 -0.02442 D11 2.02518 0.00041 -0.00013 -0.00055 -0.00058 2.02460 D12 -2.19578 -0.00017 0.00110 -0.01121 -0.00999 -2.20577 D13 -2.06050 -0.00043 0.00054 -0.00827 -0.00780 -2.06830 D14 -0.01529 0.00004 0.00083 -0.00483 -0.00398 -0.01927 D15 2.04694 -0.00054 0.00207 -0.01550 -0.01340 2.03354 D16 2.16165 0.00013 -0.00129 0.00462 0.00320 2.16485 D17 -2.07633 0.00060 -0.00100 0.00805 0.00701 -2.06932 D18 -0.01410 0.00003 0.00024 -0.00261 -0.00240 -0.01650 D19 -2.84078 0.00240 -0.01829 0.10001 0.08129 -2.75948 D20 0.69127 -0.00062 0.01108 -0.05546 -0.04454 0.64673 D21 -0.30789 0.00540 -0.03342 0.18875 0.15485 -0.15304 D22 -3.05903 0.00239 -0.00405 0.03328 0.02901 -3.03002 D23 1.57972 0.00429 -0.02836 0.15027 0.12172 1.70144 D24 -1.17142 0.00127 0.00101 -0.00520 -0.00412 -1.17554 D25 -1.03307 -0.00274 0.00114 -0.00174 -0.00096 -1.03402 D26 3.03772 -0.00318 0.00607 -0.03938 -0.03287 3.00486 D27 0.89988 0.00226 0.00411 -0.00028 0.00406 0.90394 D28 1.05791 -0.00101 0.00127 0.00282 0.00378 1.06169 D29 -1.15448 -0.00145 0.00620 -0.03482 -0.02813 -1.18261 D30 2.99086 0.00399 0.00424 0.00427 0.00880 2.99966 D31 -3.09781 -0.00229 0.00040 -0.00236 -0.00247 -3.10028 D32 0.97298 -0.00273 0.00533 -0.04000 -0.03438 0.93860 D33 -1.16486 0.00271 0.00337 -0.00091 0.00255 -1.16232 D34 0.66347 -0.00129 0.01004 -0.05075 -0.04059 0.62288 D35 -1.41086 -0.00151 0.01050 -0.05068 -0.04026 -1.45112 D36 2.85158 -0.00136 0.00929 -0.04527 -0.03605 2.81553 D37 -3.07124 0.00157 -0.00585 0.04254 0.03715 -3.03409 D38 1.13761 0.00135 -0.00539 0.04261 0.03748 1.17510 D39 -0.88313 0.00150 -0.00660 0.04802 0.04169 -0.84145 D40 -1.14172 0.00042 0.00164 -0.00993 -0.00811 -1.14983 D41 3.06713 0.00020 0.00210 -0.00987 -0.00778 3.05935 D42 1.04639 0.00035 0.00090 -0.00445 -0.00357 1.04281 D43 -0.68622 0.00081 -0.01046 0.05261 0.04228 -0.64395 D44 2.82996 -0.00209 0.01747 -0.09205 -0.07432 2.75564 D45 3.07811 -0.00247 0.00642 -0.04775 -0.04123 3.03688 D46 0.31111 -0.00537 0.03435 -0.19241 -0.15782 0.15329 D47 1.16436 -0.00164 0.00024 -0.00363 -0.00334 1.16102 D48 -1.60264 -0.00454 0.02817 -0.14829 -0.11994 -1.72258 D49 -2.93175 0.00315 -0.00572 0.05181 0.04580 -2.88596 D50 1.13041 0.00150 -0.00117 0.02611 0.02465 1.15506 D51 -0.78637 -0.00061 -0.00285 0.00562 0.00315 -0.78323 D52 1.26131 0.00182 -0.00486 0.04620 0.04109 1.30239 D53 -0.95971 0.00017 -0.00032 0.02049 0.01994 -0.93977 D54 -2.87650 -0.00194 -0.00199 0.00001 -0.00157 -2.87806 D55 -0.86693 0.00261 -0.00457 0.04660 0.04199 -0.82495 D56 -3.08795 0.00095 -0.00003 0.02090 0.02084 -3.06711 D57 1.27845 -0.00116 -0.00170 0.00041 -0.00066 1.27778 D58 -0.01156 -0.00010 -0.00014 -0.00028 -0.00036 -0.01192 D59 2.76011 0.00233 -0.02712 0.13689 0.11110 2.87121 D60 -2.76778 -0.00251 0.02801 -0.14661 -0.12005 -2.88783 D61 0.00389 -0.00008 0.00103 -0.00944 -0.00859 -0.00470 D62 -0.05449 0.00031 0.00007 -0.01468 -0.01436 -0.06886 D63 1.97557 -0.00243 0.00562 -0.07166 -0.06714 1.90844 D64 -1.89321 0.00026 -0.00807 0.01864 0.01115 -1.88205 D65 -2.09093 0.00248 -0.00725 0.05408 0.04803 -2.04290 D66 -0.06086 -0.00026 -0.00170 -0.00290 -0.00475 -0.06561 D67 2.35354 0.00243 -0.01539 0.08740 0.07354 2.42708 D68 1.76709 0.00074 -0.00240 -0.00926 -0.01138 1.75571 D69 -2.48603 -0.00200 0.00316 -0.06624 -0.06416 -2.55018 D70 -0.07162 0.00069 -0.01054 0.02406 0.01413 -0.05749 D71 1.94969 0.00090 -0.00333 -0.08145 -0.08475 1.86495 D72 -1.16994 0.00321 0.00617 0.02367 0.02798 -1.14196 D73 -2.40214 -0.00572 0.00838 -0.19494 -0.18491 -2.58706 D74 0.76140 -0.00341 0.01788 -0.08982 -0.07218 0.68922 D75 0.02913 -0.00204 -0.00037 -0.09692 -0.09692 -0.06779 D76 -3.09051 0.00027 0.00913 0.00819 0.01581 -3.07470 D77 -1.84918 -0.00124 0.01320 0.06257 0.07650 -1.77268 D78 1.30468 -0.00329 -0.01955 -0.15883 -0.17690 1.12778 D79 0.09288 -0.00016 0.01604 0.05269 0.06912 0.16200 D80 -3.03644 -0.00221 -0.01671 -0.16870 -0.18429 3.06246 D81 2.51186 0.00503 0.00006 0.17683 0.17631 2.68816 D82 -0.61747 0.00298 -0.03269 -0.04457 -0.07710 -0.69457 D83 -0.07583 -0.00132 -0.01733 -0.11974 -0.13684 -0.21267 D84 3.05503 0.00044 0.01092 0.07392 0.08577 3.14080 D85 0.02947 0.00236 0.01205 0.13337 0.14761 0.17708 D86 -3.13094 0.00011 0.00342 0.04195 0.04157 -3.08937 Item Value Threshold Converged? Maximum Force 0.038031 0.000450 NO RMS Force 0.005178 0.000300 NO Maximum Displacement 0.307118 0.001800 NO RMS Displacement 0.053586 0.001200 NO Predicted change in Energy=-1.410781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262005 -1.797548 0.130479 2 6 0 1.240028 -1.810061 -0.109005 3 6 0 0.223151 0.709348 0.005331 4 6 0 -0.846986 -0.354510 0.176475 5 1 0 -0.705844 -2.321301 -0.709786 6 1 0 -0.516214 -2.356753 1.018977 7 1 0 -1.534872 -0.230876 -0.653614 8 1 0 -1.413132 -0.181029 1.079124 9 6 0 1.790846 -0.820107 -0.915783 10 1 0 2.740788 -0.990744 -1.383480 11 6 0 1.283117 0.448843 -0.852136 12 1 0 1.840619 1.265753 -1.266716 13 1 0 -0.117474 1.719174 0.133543 14 1 0 1.696403 -2.781176 -0.075198 15 6 0 1.365783 0.356696 1.886780 16 1 0 1.942665 1.255085 1.903819 17 6 0 1.947249 -0.920598 1.781385 18 1 0 2.995031 -1.069325 1.653418 19 6 0 1.214233 -1.823401 2.703277 20 6 0 0.202681 0.242836 2.823626 21 8 0 0.100812 -1.105169 3.152328 22 8 0 1.306900 -2.966283 2.887162 23 8 0 -0.602941 1.070775 3.145751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521056 0.000000 3 C 2.556475 2.719289 0.000000 4 C 1.557780 2.560421 1.518643 0.000000 5 H 1.085060 2.099696 3.249501 2.161862 0.000000 6 H 1.080167 2.157685 3.312871 2.197316 1.739494 7 H 2.165515 3.238903 2.099732 1.085135 2.249516 8 H 2.199581 3.332365 2.150168 1.079533 2.877711 9 C 2.502849 1.390791 2.375995 2.892743 2.920527 10 H 3.458290 2.132568 3.340301 3.963632 3.755465 11 C 2.898138 2.378391 1.388035 2.498150 3.413198 12 H 3.969508 3.340903 2.131641 3.454167 4.434140 13 H 3.519692 3.789081 1.073411 2.198680 4.169271 14 H 2.201179 1.073539 3.789553 3.524326 2.526851 15 C 3.221033 2.948526 2.229310 2.885707 4.266786 16 H 4.162195 3.733668 2.618934 3.654677 5.161014 17 C 2.894017 2.205647 2.963715 3.271688 3.899590 18 H 3.668506 2.595161 3.682823 4.177729 4.566033 19 C 2.966351 2.812432 3.830923 3.576450 3.947607 20 C 3.410593 3.727036 2.856719 2.909645 4.459285 21 O 3.121314 3.525760 3.634698 3.212089 4.128632 22 O 3.380341 3.212217 4.794760 4.336866 4.171951 23 O 4.175570 4.721143 3.267307 3.302665 5.136335 6 7 8 9 10 6 H 0.000000 7 H 2.890429 0.000000 8 H 2.354114 1.737724 0.000000 9 C 3.380400 3.387672 3.827995 0.000000 10 H 4.271515 4.403564 4.896438 1.072496 0.000000 11 C 3.822306 2.905596 3.375835 1.368237 2.116493 12 H 4.888927 3.742958 4.264157 2.115760 2.432224 13 H 4.190008 2.536006 2.486689 3.345252 4.220743 14 H 2.504601 4.156890 4.214550 2.135719 2.451120 15 C 3.414352 3.900338 2.943437 3.069186 3.794843 16 H 4.458072 4.565282 3.742180 3.504230 4.060429 17 C 2.951687 4.304660 3.511737 2.703567 3.263586 18 H 3.793261 5.152224 4.533297 2.848327 3.048534 19 C 2.473010 4.621951 3.498329 3.799563 4.441314 20 C 3.245216 3.915953 2.415327 4.199440 5.065910 21 O 2.549190 4.233798 2.728413 4.414409 5.249392 22 O 2.680557 5.300491 4.292460 4.393480 4.919062 23 O 4.034680 4.122858 2.548405 5.079539 5.995358 11 12 13 14 15 11 C 0.000000 12 H 1.072393 0.000000 13 H 2.132360 2.449581 0.000000 14 H 3.347754 4.221154 4.856631 0.000000 15 C 2.741713 3.316081 2.670250 3.715495 0.000000 16 H 2.946239 3.172195 2.755617 4.502061 1.067795 17 C 3.041689 3.752655 3.734549 2.640373 1.407370 18 H 3.393123 3.913111 4.446732 2.757713 2.177715 19 C 4.220047 5.069130 4.574583 2.978212 2.332907 20 C 3.836797 4.523285 3.085226 4.447362 1.497815 21 O 4.455169 5.308121 4.139761 3.971377 2.310586 22 O 5.064188 5.953964 5.618252 2.993585 3.470795 23 O 4.463980 5.047660 3.119214 5.522592 2.443520 16 17 18 19 20 16 H 0.000000 17 C 2.179130 0.000000 18 H 2.563797 1.065994 0.000000 19 C 3.262946 1.483998 2.200472 0.000000 20 C 2.213196 2.341658 3.299753 2.303704 0.000000 21 O 3.243762 2.307137 3.259528 1.399003 1.391236 22 O 4.380765 2.411973 2.823183 1.161284 3.394374 23 O 2.838393 3.511486 4.444378 3.445890 1.199282 21 22 23 21 O 0.000000 22 O 2.233541 0.000000 23 O 2.286929 4.473500 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 0.866233 0.690232 1.485138 2 6 0 1.260936 1.386545 0.191704 3 6 0 1.424931 -1.321719 0.010189 4 6 0 0.979039 -0.860331 1.386626 5 1 0 1.563849 1.037938 2.239982 6 1 0 -0.119482 0.996458 1.803499 7 1 0 1.739512 -1.199179 2.082602 8 1 0 0.058038 -1.347141 1.669761 9 6 0 2.264155 0.819433 -0.586907 10 1 0 2.799539 1.433748 -1.284209 11 6 0 2.341279 -0.543225 -0.683278 12 1 0 2.933452 -0.988520 -1.458565 13 1 0 1.416925 -2.385143 -0.135675 14 1 0 1.128139 2.451838 0.191563 15 6 0 -0.354558 -0.673012 -1.165576 16 1 0 -0.171841 -1.221642 -2.063243 17 6 0 -0.384025 0.733451 -1.124521 18 1 0 -0.168515 1.340592 -1.973802 19 6 0 -1.506563 1.131854 -0.239404 20 6 0 -1.417254 -1.170113 -0.234439 21 8 0 -1.957392 -0.041741 0.374303 22 8 0 -1.852149 2.176202 0.132735 23 8 0 -1.693540 -2.294166 0.079325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027973 0.9098930 0.6922157 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4875306703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.596901520 A.U. after 16 cycles Convg = 0.7608D-08 -V/T = 2.0020 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 -0.000389523 -0.000134165 0.000597114 2 6 0.002544173 0.007252751 0.015774395 3 6 0.005413877 -0.003660422 0.016725658 4 6 -0.000282854 -0.000633328 0.000471975 5 1 0.000216597 -0.000722879 0.000689151 6 1 -0.000365071 0.000411621 -0.001349890 7 1 -0.000157355 0.000138032 0.000356213 8 1 -0.000749728 -0.000307765 -0.001488314 9 6 0.006364151 -0.004023091 0.000319584 10 1 -0.000547668 -0.000639265 -0.002340796 11 6 0.003172259 0.006451136 0.000807260 12 1 -0.000995639 0.000344903 -0.002401831 13 1 0.002515968 0.000730427 0.003039664 14 1 0.002336387 0.000895200 0.002668477 15 6 -0.007003670 -0.001519617 -0.005402532 16 1 -0.003989067 0.002233118 -0.006198989 17 6 -0.002896684 0.002941523 -0.003543794 18 1 -0.000055324 -0.002744934 -0.004223726 19 6 -0.022589262 0.051268736 -0.037690357 20 6 -0.003273465 0.005581886 -0.017655779 21 8 -0.002564798 0.009431447 0.014665137 22 8 0.013756094 -0.061373192 0.021216024 23 8 0.009540602 -0.011922119 0.004965355 ------------------------------------------------------------------- Cartesian Forces: Max 0.061373192 RMS 0.012552315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064857835 RMS 0.006097376 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= -6.42D-03 DEPred=-1.41D-02 R= 4.55D-01 Trust test= 4.55D-01 RLast= 6.70D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00299 0.00353 0.00489 0.00632 Eigenvalues --- 0.00782 0.01059 0.01636 0.01905 0.02653 Eigenvalues --- 0.02701 0.03057 0.03153 0.03556 0.03690 Eigenvalues --- 0.04028 0.04908 0.05051 0.05654 0.06343 Eigenvalues --- 0.06595 0.06891 0.07828 0.08198 0.08344 Eigenvalues --- 0.08508 0.09497 0.10197 0.11018 0.11987 Eigenvalues --- 0.12324 0.14133 0.15365 0.15538 0.18913 Eigenvalues --- 0.19842 0.21403 0.23187 0.24277 0.25404 Eigenvalues --- 0.26869 0.27124 0.27273 0.28145 0.28226 Eigenvalues --- 0.28799 0.29499 0.29873 0.30128 0.31461 Eigenvalues --- 0.31472 0.31563 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31584 0.31590 0.31696 0.49417 Eigenvalues --- 0.702001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.65993921D-02 EMin= 2.60691513D-03 Quartic linear search produced a step of -0.27080. Iteration 1 RMS(Cart)= 0.03674739 RMS(Int)= 0.00328886 Iteration 2 RMS(Cart)= 0.00229386 RMS(Int)= 0.00132170 Iteration 3 RMS(Cart)= 0.00001699 RMS(Int)= 0.00132161 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00132161 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000732 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87438 0.00047 0.00005 0.00134 0.00147 2.87585 R2 2.94378 -0.00022 -0.00032 -0.00260 -0.00288 2.94090 R3 2.05047 -0.00027 0.00002 -0.00095 -0.00093 2.04953 R4 2.04122 -0.00124 0.00074 -0.00443 -0.00368 2.03754 R5 2.62821 0.00226 0.01135 -0.02174 -0.01048 2.61774 R6 2.02869 0.00027 0.00115 -0.00249 -0.00134 2.02735 R7 4.16807 -0.01991 0.00000 0.00000 0.00000 4.16807 R8 2.86982 0.00120 0.00027 0.00307 0.00329 2.87311 R9 2.62301 0.00353 0.01155 -0.01652 -0.00509 2.61791 R10 2.02845 0.00025 0.00109 -0.00217 -0.00108 2.02737 R11 4.21279 -0.01992 0.00000 0.00000 0.00000 4.21278 R12 2.05061 -0.00016 -0.00015 0.00018 0.00003 2.05064 R13 2.04002 -0.00090 0.00109 -0.00520 -0.00411 2.03591 R14 2.02672 0.00064 0.00168 -0.00324 -0.00156 2.02517 R15 2.58559 0.00438 0.00400 0.00832 0.01210 2.59769 R16 2.02653 0.00067 0.00179 -0.00350 -0.00171 2.02482 R17 2.01784 -0.00038 0.00153 -0.00534 -0.00381 2.01403 R18 2.65954 -0.00134 0.00943 -0.04086 -0.03133 2.62822 R19 2.83046 -0.00593 0.03275 -0.13842 -0.10626 2.72420 R20 2.01444 0.00084 0.00263 -0.00648 -0.00384 2.01059 R21 2.80435 0.00276 0.00592 -0.02800 -0.02149 2.78286 R22 2.64373 0.00353 0.00568 -0.01678 -0.01076 2.63297 R23 2.19451 0.06486 0.01750 0.07574 0.09323 2.28774 R24 2.62906 -0.00395 -0.00290 0.00730 0.00413 2.63318 R25 2.26631 -0.01331 0.00639 -0.08799 -0.08159 2.18472 A1 1.96394 0.00005 0.00024 -0.00576 -0.00544 1.95851 A2 1.85254 -0.00045 -0.00101 0.00859 0.00756 1.86011 A3 1.93654 0.00058 -0.00152 0.00558 0.00400 1.94054 A4 1.89273 0.00143 0.00028 0.01009 0.01030 1.90303 A5 1.94648 -0.00115 -0.00028 -0.00358 -0.00384 1.94264 A6 1.86589 -0.00041 0.00243 -0.01465 -0.01219 1.85370 A7 2.06755 0.00163 -0.00418 0.00883 0.00476 2.07231 A8 2.00675 0.00020 -0.00465 0.01573 0.01128 2.01804 A9 1.75013 -0.00032 0.00795 -0.00501 0.00292 1.75305 A10 2.08723 -0.00135 -0.00103 -0.01022 -0.01096 2.07627 A11 1.65404 -0.00043 0.00476 0.01152 0.01619 1.67022 A12 1.77368 -0.00015 0.00533 -0.03500 -0.02977 1.74391 A13 2.06719 0.00116 -0.00428 0.00590 0.00179 2.06898 A14 2.00641 0.00043 -0.00446 0.01875 0.01472 2.02112 A15 1.72668 -0.00009 0.00970 -0.00293 0.00664 1.73331 A16 2.08596 -0.00108 -0.00285 -0.00481 -0.00752 2.07844 A17 1.67123 -0.00070 0.00377 0.00311 0.00677 1.67801 A18 1.78305 -0.00016 0.00739 -0.03874 -0.03137 1.75167 A19 1.96166 -0.00036 -0.00025 -0.00521 -0.00549 1.95617 A20 1.89759 0.00121 0.00076 0.00311 0.00388 1.90147 A21 1.95033 -0.00092 -0.00032 -0.00084 -0.00112 1.94922 A22 1.85530 0.00001 -0.00111 0.01007 0.00896 1.86426 A23 1.92966 0.00064 -0.00081 0.00548 0.00468 1.93434 A24 1.86384 -0.00052 0.00183 -0.01252 -0.01070 1.85313 A25 2.08347 0.00126 0.00106 -0.00073 0.00083 2.08430 A26 2.07852 -0.00172 -0.00388 -0.00305 -0.00690 2.07162 A27 2.09038 0.00046 -0.00690 0.02205 0.01564 2.10603 A28 2.07850 -0.00159 -0.00270 -0.00552 -0.00821 2.07029 A29 2.08616 0.00113 0.00036 0.00043 0.00136 2.08752 A30 2.08931 0.00049 -0.00634 0.01994 0.01412 2.10343 A31 1.72873 -0.00346 0.02051 -0.08394 -0.06324 1.66549 A32 1.86725 0.00155 -0.00239 0.01003 0.00784 1.87509 A33 1.71317 0.00153 0.00203 0.00140 0.00331 1.71648 A34 2.14310 0.00203 -0.01349 0.04604 0.03219 2.17530 A35 2.06406 -0.00018 0.00455 -0.00255 0.00172 2.06578 A36 1.87411 -0.00143 -0.00551 0.00686 0.00126 1.87537 A37 1.87308 0.00165 0.00017 -0.00663 -0.00676 1.86633 A38 1.72745 -0.00269 0.01830 -0.06483 -0.04644 1.68101 A39 1.69987 -0.00063 0.00754 -0.01112 -0.00412 1.69576 A40 2.14327 0.00071 -0.01616 0.04803 0.03160 2.17487 A41 1.87709 0.00032 -0.00401 0.02892 0.02560 1.90269 A42 2.06599 0.00013 0.00225 -0.02336 -0.02169 2.04430 A43 1.85479 -0.00032 0.01423 -0.03507 -0.02701 1.82778 A44 2.28852 0.00228 -0.00190 0.02715 0.01653 2.30505 A45 2.11523 0.00040 -0.00568 0.04931 0.03473 2.14997 A46 1.85281 0.00620 0.00489 0.01649 0.01764 1.87046 A47 2.26160 0.00466 0.01313 -0.00750 0.00172 2.26332 A48 2.16068 -0.01016 -0.01589 0.00789 -0.01188 2.14880 A49 1.94263 -0.00347 -0.00450 0.00662 0.00343 1.94606 D1 -0.58711 -0.00128 -0.01326 -0.00462 -0.01790 -0.60501 D2 3.06568 -0.00179 0.00453 -0.02926 -0.02465 3.04103 D3 1.17932 -0.00150 -0.00432 0.00853 0.00435 1.18367 D4 1.48051 0.00020 -0.01343 0.00986 -0.00362 1.47689 D5 -1.14988 -0.00030 0.00437 -0.01478 -0.01038 -1.16026 D6 -3.03625 -0.00002 -0.00448 0.02301 0.01863 -3.01762 D7 -2.78177 -0.00024 -0.01189 0.00019 -0.01176 -2.79353 D8 0.87102 -0.00075 0.00591 -0.02445 -0.01851 0.85250 D9 -1.01535 -0.00046 -0.00294 0.01335 0.01049 -1.00486 D10 -0.02442 -0.00019 0.00119 0.00030 0.00150 -0.02292 D11 2.02460 0.00038 0.00016 0.01162 0.01176 2.03636 D12 -2.20577 -0.00005 0.00271 -0.00230 0.00039 -2.20538 D13 -2.06830 -0.00058 0.00211 -0.01332 -0.01119 -2.07949 D14 -0.01927 -0.00001 0.00108 -0.00200 -0.00093 -0.02020 D15 2.03354 -0.00043 0.00363 -0.01592 -0.01230 2.02124 D16 2.16485 -0.00029 -0.00087 0.00042 -0.00039 2.16445 D17 -2.06932 0.00028 -0.00190 0.01174 0.00987 -2.05945 D18 -0.01650 -0.00015 0.00065 -0.00218 -0.00150 -0.01800 D19 -2.75948 0.00087 -0.02201 0.08167 0.05976 -2.69972 D20 0.64673 0.00081 0.01206 0.00146 0.01360 0.66032 D21 -0.15304 0.00192 -0.04193 0.11550 0.07355 -0.07949 D22 -3.03002 0.00185 -0.00786 0.03529 0.02738 -3.00264 D23 1.70144 0.00113 -0.03296 0.07880 0.04570 1.74714 D24 -1.17554 0.00106 0.00112 -0.00141 -0.00046 -1.17600 D25 -1.03402 -0.00020 0.00026 -0.02146 -0.02123 -1.05525 D26 3.00486 -0.00035 0.00890 -0.03920 -0.03064 2.97422 D27 0.90394 0.00033 -0.00110 0.00376 0.00304 0.90698 D28 1.06169 0.00132 -0.00102 -0.01035 -0.01136 1.05033 D29 -1.18261 0.00117 0.00762 -0.02810 -0.02077 -1.20339 D30 2.99966 0.00185 -0.00238 0.01486 0.01290 3.01256 D31 -3.10028 -0.00026 0.00067 -0.02551 -0.02490 -3.12518 D32 0.93860 -0.00041 0.00931 -0.04326 -0.03431 0.90429 D33 -1.16232 0.00027 -0.00069 -0.00030 -0.00063 -1.16295 D34 0.62288 0.00123 0.01099 0.00644 0.01742 0.64030 D35 -1.45112 -0.00005 0.01090 -0.00079 0.01013 -1.44099 D36 2.81553 0.00024 0.00976 0.00564 0.01540 2.83093 D37 -3.03409 0.00188 -0.01006 0.04301 0.03292 -3.00117 D38 1.17510 0.00060 -0.01015 0.03579 0.02563 1.20073 D39 -0.84145 0.00089 -0.01129 0.04222 0.03091 -0.81054 D40 -1.14983 0.00178 0.00220 0.00291 0.00507 -1.14476 D41 3.05935 0.00050 0.00211 -0.00432 -0.00221 3.05714 D42 1.04281 0.00080 0.00097 0.00211 0.00306 1.04588 D43 -0.64395 -0.00064 -0.01145 -0.01041 -0.02189 -0.66584 D44 2.75564 -0.00086 0.02013 -0.07764 -0.05759 2.69805 D45 3.03688 -0.00181 0.01116 -0.05590 -0.04467 2.99221 D46 0.15329 -0.00202 0.04274 -0.12313 -0.08037 0.07292 D47 1.16102 -0.00088 0.00090 -0.01062 -0.00979 1.15123 D48 -1.72258 -0.00109 0.03248 -0.07785 -0.04548 -1.76806 D49 -2.88596 0.00042 -0.01240 0.00742 -0.00487 -2.89082 D50 1.15506 -0.00080 -0.00668 -0.00602 -0.01277 1.14229 D51 -0.78323 -0.00026 -0.00085 -0.01670 -0.01759 -0.80081 D52 1.30239 -0.00059 -0.01113 0.00118 -0.00981 1.29258 D53 -0.93977 -0.00181 -0.00540 -0.01226 -0.01772 -0.95749 D54 -2.87806 -0.00127 0.00042 -0.02293 -0.02253 -2.90059 D55 -0.82495 0.00080 -0.01137 0.01506 0.00372 -0.82123 D56 -3.06711 -0.00041 -0.00564 0.00161 -0.00419 -3.07130 D57 1.27778 0.00012 0.00018 -0.00906 -0.00900 1.26878 D58 -0.01192 -0.00004 0.00010 0.00671 0.00675 -0.00517 D59 2.87121 0.00027 -0.03009 0.07113 0.04082 2.91203 D60 -2.88783 -0.00023 0.03251 -0.07029 -0.03768 -2.92551 D61 -0.00470 0.00008 0.00233 -0.00588 -0.00360 -0.00830 D62 -0.06886 0.00024 0.00389 0.01419 0.01807 -0.05079 D63 1.90844 -0.00154 0.01818 -0.04860 -0.03106 1.87738 D64 -1.88205 0.00015 -0.00302 0.01780 0.01529 -1.86676 D65 -2.04290 0.00233 -0.01301 0.09002 0.07718 -1.96573 D66 -0.06561 0.00055 0.00129 0.02723 0.02805 -0.03756 D67 2.42708 0.00224 -0.01992 0.09362 0.07440 2.50149 D68 1.75571 0.00201 0.00308 0.02253 0.02547 1.78118 D69 -2.55018 0.00023 0.01737 -0.04026 -0.02365 -2.57384 D70 -0.05749 0.00192 -0.00383 0.02613 0.02270 -0.03479 D71 1.86495 0.00308 0.02295 0.04910 0.07269 1.93763 D72 -1.14196 -0.00186 -0.00758 -0.09168 -0.09930 -1.24126 D73 -2.58706 -0.00012 0.05007 -0.04921 0.00122 -2.58583 D74 0.68922 -0.00506 0.01955 -0.18999 -0.17076 0.51845 D75 -0.06779 0.00119 0.02625 0.03583 0.06254 -0.00525 D76 -3.07470 -0.00375 -0.00428 -0.10495 -0.10945 3.09904 D77 -1.77268 -0.00636 -0.02072 -0.07778 -0.09857 -1.87124 D78 1.12778 0.00493 0.04791 0.12618 0.17301 1.30079 D79 0.16200 -0.00474 -0.01872 -0.08176 -0.10085 0.06115 D80 3.06246 0.00655 0.04990 0.12220 0.17073 -3.05000 D81 2.68816 -0.00288 -0.04774 0.01094 -0.03708 2.65108 D82 -0.69457 0.00840 0.02088 0.21490 0.23449 -0.46007 D83 -0.21267 0.00638 0.03706 0.11246 0.14709 -0.06558 D84 3.14080 -0.00386 -0.02323 -0.06462 -0.09179 3.04901 D85 0.17708 -0.00458 -0.03997 -0.08859 -0.13079 0.04629 D86 -3.08937 0.00133 -0.01126 0.04037 0.02835 -3.06103 Item Value Threshold Converged? Maximum Force 0.064858 0.000450 NO RMS Force 0.005702 0.000300 NO Maximum Displacement 0.203279 0.001800 NO RMS Displacement 0.036902 0.001200 NO Predicted change in Energy=-1.257738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264961 -1.795288 0.102419 2 6 0 1.242192 -1.791862 -0.108430 3 6 0 0.220314 0.708242 0.006484 4 6 0 -0.855659 -0.356283 0.150144 5 1 0 -0.694099 -2.326052 -0.740441 6 1 0 -0.534140 -2.358610 0.981490 7 1 0 -1.537852 -0.227625 -0.683891 8 1 0 -1.438022 -0.194451 1.041973 9 6 0 1.800522 -0.808173 -0.908137 10 1 0 2.735061 -0.995548 -1.398041 11 6 0 1.283277 0.464006 -0.847697 12 1 0 1.812084 1.287647 -1.283662 13 1 0 -0.099629 1.719934 0.164899 14 1 0 1.720482 -2.750631 -0.053987 15 6 0 1.344278 0.342448 1.896648 16 1 0 1.892966 1.255620 1.865954 17 6 0 1.911657 -0.924083 1.805638 18 1 0 2.949023 -1.112756 1.663202 19 6 0 1.177221 -1.843617 2.690903 20 6 0 0.219898 0.248991 2.793976 21 8 0 0.137793 -1.077144 3.213792 22 8 0 1.363806 -3.001046 2.992808 23 8 0 -0.495371 1.075906 3.169712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521834 0.000000 3 C 2.551932 2.703324 0.000000 4 C 1.556257 2.555137 1.520385 0.000000 5 H 1.084566 2.105711 3.255916 2.167771 0.000000 6 H 1.078218 2.159741 3.305362 2.191763 1.729651 7 H 2.167049 3.241394 2.107988 1.085151 2.262413 8 H 2.195794 3.325461 2.153410 1.077356 2.876481 9 C 2.502367 1.385247 2.373415 2.894730 2.924929 10 H 3.448347 2.127410 3.346572 3.962172 3.736552 11 C 2.898995 2.374267 1.385340 2.498722 3.421395 12 H 3.967345 3.345045 2.129299 3.446035 4.431124 13 H 3.519663 3.769337 1.072837 2.209633 4.188441 14 H 2.208875 1.072830 3.770671 3.522936 2.545916 15 C 3.221618 2.930194 2.229310 2.894517 4.269673 16 H 4.132159 3.689016 2.560276 3.619002 5.129773 17 C 2.897865 2.205647 2.960081 3.274309 3.903588 18 H 3.637525 2.552085 3.675133 4.163797 4.530113 19 C 2.963524 2.800565 3.825410 3.577740 3.938109 20 C 3.414475 3.692442 2.825071 2.917710 4.467476 21 O 3.218475 3.573188 3.671681 3.300383 4.229393 22 O 3.530026 3.330855 4.897400 4.472308 4.315986 23 O 4.207747 4.689289 3.263954 3.361364 5.186724 6 7 8 9 10 6 H 0.000000 7 H 2.884792 0.000000 8 H 2.346113 1.729067 0.000000 9 C 3.380116 3.395889 3.829849 0.000000 10 H 4.267057 4.399716 4.900005 1.071671 0.000000 11 C 3.823100 2.909288 3.377853 1.374640 2.130927 12 H 4.891918 3.725298 4.262438 2.129229 2.465350 13 H 4.182121 2.565524 2.495080 3.339656 4.225174 14 H 2.511815 4.168822 4.208483 2.123469 2.432317 15 C 3.414920 3.910350 2.959717 3.065763 3.818309 16 H 4.442496 4.524625 3.725202 3.458810 4.053461 17 C 2.952797 4.310675 3.512250 2.718522 3.308574 18 H 3.761556 5.140462 4.524972 2.832598 3.070949 19 C 2.473068 4.623017 3.504028 3.796543 4.457079 20 C 3.263933 3.925864 2.452520 4.161923 5.044594 21 O 2.660229 4.326823 2.824736 4.452786 5.293530 22 O 2.839071 5.443308 4.419612 4.496308 5.018159 23 O 4.072557 4.199550 2.651353 5.044772 5.965818 11 12 13 14 15 11 C 0.000000 12 H 1.071488 0.000000 13 H 2.124885 2.437180 0.000000 14 H 3.339912 4.222343 4.831839 0.000000 15 C 2.747713 3.350614 2.642214 3.676091 0.000000 16 H 2.891760 3.150817 2.660754 4.445893 1.065778 17 C 3.059713 3.800715 3.705148 2.613624 1.390792 18 H 3.400809 3.967187 4.423045 2.672206 2.178834 19 C 4.225881 5.099513 4.550818 2.941467 2.331872 20 C 3.799841 4.498999 3.029492 4.400043 1.441584 21 O 4.492546 5.350007 4.144366 3.997980 2.281604 22 O 5.173254 6.073058 5.694416 3.077806 3.518651 23 O 4.435943 5.020132 3.098433 5.472169 2.354350 16 17 18 19 20 16 H 0.000000 17 C 2.180617 0.000000 18 H 2.601070 1.063961 0.000000 19 C 3.286046 1.472628 2.174766 0.000000 20 C 2.161870 2.283630 3.252864 2.303497 0.000000 21 O 3.215445 2.270004 3.210702 1.393307 1.393420 22 O 4.434977 2.454240 2.801143 1.210621 3.451203 23 O 2.726946 3.413860 4.350133 3.398593 1.156104 21 22 23 21 O 0.000000 22 O 2.292017 0.000000 23 O 2.244653 4.484348 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 0.899567 0.751867 1.474156 2 6 0 1.213059 1.427532 0.147062 3 6 0 1.492869 -1.258177 0.018108 4 6 0 1.078492 -0.792516 1.404839 5 1 0 1.596782 1.156535 2.199703 6 1 0 -0.085594 1.016831 1.823160 7 1 0 1.871724 -1.086159 2.084625 8 1 0 0.193467 -1.310937 1.734484 9 6 0 2.218908 0.901394 -0.646887 10 1 0 2.730094 1.538910 -1.340242 11 6 0 2.359556 -0.464321 -0.715249 12 1 0 2.977101 -0.910675 -1.468570 13 1 0 1.503007 -2.320094 -0.134241 14 1 0 1.015297 2.481126 0.104703 15 6 0 -0.348359 -0.708442 -1.112154 16 1 0 -0.109971 -1.282004 -1.978226 17 6 0 -0.454463 0.678066 -1.086855 18 1 0 -0.276814 1.313098 -1.921832 19 6 0 -1.544657 1.059280 -0.173188 20 6 0 -1.324394 -1.233598 -0.190346 21 8 0 -1.987982 -0.144392 0.370816 22 8 0 -2.042409 2.130134 0.093491 23 8 0 -1.589428 -2.331136 0.058133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106076 0.8962229 0.6829840 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0374677351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.597843098 A.U. after 16 cycles Convg = 0.6026D-08 -V/T = 2.0017 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 0.000719223 -0.000130962 0.001959645 2 6 0.003116446 0.001631980 0.011946869 3 6 0.004514097 -0.001488297 0.011486910 4 6 0.000533880 0.000256779 0.000489061 5 1 0.000699116 0.000552042 -0.000487318 6 1 -0.000117060 -0.000496335 0.001102734 7 1 0.001118788 0.000536164 -0.000362992 8 1 -0.001046310 0.000098103 0.001557030 9 6 0.002185123 -0.001734353 -0.002116416 10 1 0.001056765 0.001203516 -0.000558002 11 6 0.000647959 0.002978901 -0.000221594 12 1 0.001357575 0.000198840 -0.000732313 13 1 -0.000120492 0.000640989 0.001711889 14 1 0.000418876 -0.000875249 0.001562953 15 6 0.011505384 -0.001360011 -0.027143107 16 1 -0.000842108 0.000547766 -0.004116393 17 6 0.008631208 -0.010277786 -0.020926750 18 1 0.001537944 -0.000200267 -0.004310558 19 6 0.002360111 -0.017560866 0.014951499 20 6 0.038017179 -0.043601561 -0.007195883 21 8 -0.013317264 -0.015707533 0.003933401 22 8 -0.007832592 0.033173795 -0.010482429 23 8 -0.055143846 0.051614346 0.027951763 ------------------------------------------------------------------- Cartesian Forces: Max 0.055143846 RMS 0.014252931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080118973 RMS 0.007939263 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= -9.42D-04 DEPred=-1.26D-02 R= 7.49D-02 Trust test= 7.49D-02 RLast= 5.87D-01 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00244 0.00346 0.00477 0.00634 Eigenvalues --- 0.00744 0.01061 0.01883 0.02451 0.02557 Eigenvalues --- 0.02667 0.03021 0.03052 0.03562 0.03745 Eigenvalues --- 0.04183 0.04942 0.05037 0.05674 0.06557 Eigenvalues --- 0.06744 0.07024 0.07828 0.08194 0.08314 Eigenvalues --- 0.08457 0.09496 0.10170 0.11035 0.12030 Eigenvalues --- 0.12309 0.14199 0.15495 0.15604 0.19680 Eigenvalues --- 0.19947 0.21492 0.22982 0.24931 0.25630 Eigenvalues --- 0.26949 0.27121 0.27203 0.28173 0.28369 Eigenvalues --- 0.28840 0.29835 0.29954 0.30646 0.31461 Eigenvalues --- 0.31482 0.31563 0.31570 0.31582 0.31582 Eigenvalues --- 0.31582 0.31584 0.31592 0.31652 0.55347 Eigenvalues --- 0.854821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.47092268D-03 EMin= 2.35557086D-03 Quartic linear search produced a step of -0.47322. Iteration 1 RMS(Cart)= 0.02679984 RMS(Int)= 0.00157061 Iteration 2 RMS(Cart)= 0.00115157 RMS(Int)= 0.00098725 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00098724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098724 Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87585 -0.00047 -0.00070 0.00118 0.00036 2.87621 R2 2.94090 0.00068 0.00136 0.00212 0.00313 2.94403 R3 2.04953 -0.00017 0.00044 -0.00160 -0.00116 2.04837 R4 2.03754 0.00119 0.00174 -0.00064 0.00111 2.03864 R5 2.61774 0.00397 0.00496 0.01359 0.01861 2.63635 R6 2.02735 0.00105 0.00063 0.00164 0.00227 2.02962 R7 4.16807 -0.01602 0.00000 0.00000 0.00000 4.16807 R8 2.87311 -0.00085 -0.00156 0.00145 -0.00024 2.87287 R9 2.61791 0.00379 0.00241 0.01755 0.02010 2.63801 R10 2.02737 0.00089 0.00051 0.00142 0.00194 2.02931 R11 4.21278 -0.01563 0.00000 0.00000 0.00000 4.21279 R12 2.05064 -0.00036 -0.00001 -0.00160 -0.00161 2.04903 R13 2.03591 0.00187 0.00195 0.00085 0.00280 2.03870 R14 2.02517 0.00097 0.00074 0.00226 0.00300 2.02816 R15 2.59769 0.00388 -0.00573 0.01468 0.00916 2.60685 R16 2.02482 0.00112 0.00081 0.00261 0.00342 2.02824 R17 2.01403 0.00015 0.00180 -0.00116 0.00065 2.01467 R18 2.62822 0.00179 0.01483 -0.00355 0.01120 2.63941 R19 2.72420 0.03221 0.05029 0.04120 0.09242 2.81662 R20 2.01059 0.00211 0.00182 0.00441 0.00623 2.01682 R21 2.78286 0.00631 0.01017 0.01189 0.02101 2.80388 R22 2.63297 0.00086 0.00509 0.00158 0.00631 2.63928 R23 2.28774 -0.03554 -0.04412 0.05033 0.00621 2.29395 R24 2.63318 0.00700 -0.00195 -0.00182 -0.00308 2.63010 R25 2.18472 0.08012 0.03861 0.05122 0.08983 2.27455 A1 1.95851 0.00082 0.00257 0.00395 0.00658 1.96508 A2 1.86011 -0.00096 -0.00358 -0.00757 -0.01115 1.84896 A3 1.94054 0.00008 -0.00189 0.00226 0.00033 1.94087 A4 1.90303 0.00042 -0.00487 0.00361 -0.00127 1.90176 A5 1.94264 -0.00082 0.00182 -0.00105 0.00073 1.94337 A6 1.85370 0.00045 0.00577 -0.00175 0.00401 1.85771 A7 2.07231 0.00064 -0.00225 0.00482 0.00257 2.07487 A8 2.01804 -0.00045 -0.00534 0.00390 -0.00174 2.01630 A9 1.75305 -0.00156 -0.00138 -0.00940 -0.01056 1.74249 A10 2.07627 0.00048 0.00519 0.00506 0.01030 2.08657 A11 1.67022 -0.00065 -0.00766 0.00140 -0.00643 1.66379 A12 1.74391 0.00094 0.01409 -0.01946 -0.00537 1.73854 A13 2.06898 0.00061 -0.00085 0.00297 0.00218 2.07116 A14 2.02112 -0.00022 -0.00696 0.00841 0.00123 2.02236 A15 1.73331 -0.00139 -0.00314 0.00170 -0.00128 1.73203 A16 2.07844 0.00017 0.00356 0.00076 0.00441 2.08285 A17 1.67801 -0.00006 -0.00321 -0.00853 -0.01188 1.66613 A18 1.75167 0.00034 0.01485 -0.01742 -0.00254 1.74914 A19 1.95617 0.00036 0.00260 0.00083 0.00346 1.95963 A20 1.90147 0.00060 -0.00184 0.00224 0.00040 1.90187 A21 1.94922 -0.00060 0.00053 0.00058 0.00107 1.95029 A22 1.86426 -0.00072 -0.00424 -0.00627 -0.01052 1.85373 A23 1.93434 0.00005 -0.00222 0.00486 0.00262 1.93696 A24 1.85313 0.00031 0.00506 -0.00282 0.00226 1.85539 A25 2.08430 0.00198 -0.00039 0.01428 0.01404 2.09834 A26 2.07162 -0.00139 0.00327 -0.00523 -0.00200 2.06962 A27 2.10603 -0.00070 -0.00740 -0.00080 -0.00812 2.09791 A28 2.07029 -0.00046 0.00388 -0.00071 0.00299 2.07329 A29 2.08752 0.00129 -0.00065 0.01196 0.01120 2.09872 A30 2.10343 -0.00086 -0.00668 -0.00022 -0.00709 2.09634 A31 1.66549 -0.00181 0.02993 -0.03466 -0.00506 1.66043 A32 1.87509 0.00052 -0.00371 0.00213 -0.00160 1.87349 A33 1.71648 0.00059 -0.00157 0.01648 0.01503 1.73150 A34 2.17530 0.00021 -0.01524 0.01683 0.00200 2.17729 A35 2.06578 0.00104 -0.00081 0.00214 0.00212 2.06789 A36 1.87537 -0.00066 -0.00060 -0.00704 -0.00796 1.86741 A37 1.86633 0.00218 0.00320 0.00343 0.00665 1.87297 A38 1.68101 -0.00231 0.02198 -0.02679 -0.00504 1.67598 A39 1.69576 0.00026 0.00195 -0.01588 -0.01327 1.68249 A40 2.17487 0.00165 -0.01496 0.00877 -0.00547 2.16940 A41 1.90269 -0.00557 -0.01211 -0.00899 -0.02239 1.88030 A42 2.04430 0.00407 0.01027 0.02452 0.03604 2.08034 A43 1.82778 0.01411 0.01278 0.02412 0.03835 1.86613 A44 2.30505 -0.00592 -0.00782 -0.01075 -0.01229 2.29276 A45 2.14997 -0.00810 -0.01644 -0.01556 -0.02573 2.12423 A46 1.87046 -0.00164 -0.00835 0.01116 -0.00019 1.87026 A47 2.26332 0.00925 -0.00081 0.03256 0.02909 2.29241 A48 2.14880 -0.00749 0.00562 -0.04054 -0.03674 2.11205 A49 1.94606 -0.00643 -0.00163 -0.02170 -0.02597 1.92010 D1 -0.60501 0.00022 0.00847 0.00621 0.01472 -0.59029 D2 3.04103 -0.00123 0.01167 -0.02275 -0.01102 3.03001 D3 1.18367 -0.00130 -0.00206 0.00370 0.00156 1.18522 D4 1.47689 0.00058 0.00171 0.00806 0.00980 1.48670 D5 -1.16026 -0.00086 0.00491 -0.02091 -0.01593 -1.17619 D6 -3.01762 -0.00093 -0.00881 0.00555 -0.00336 -3.02098 D7 -2.79353 0.00061 0.00556 0.00283 0.00841 -2.78512 D8 0.85250 -0.00083 0.00876 -0.02614 -0.01732 0.83518 D9 -1.00486 -0.00090 -0.00496 0.00031 -0.00475 -1.00961 D10 -0.02292 -0.00032 -0.00071 -0.00544 -0.00615 -0.02907 D11 2.03636 -0.00061 -0.00557 -0.01125 -0.01681 2.01955 D12 -2.20538 -0.00020 -0.00019 -0.01297 -0.01316 -2.21853 D13 -2.07949 0.00010 0.00530 -0.00078 0.00451 -2.07497 D14 -0.02020 -0.00018 0.00044 -0.00660 -0.00615 -0.02636 D15 2.02124 0.00022 0.00582 -0.00832 -0.00250 2.01874 D16 2.16445 -0.00022 0.00019 -0.00024 -0.00004 2.16441 D17 -2.05945 -0.00051 -0.00467 -0.00605 -0.01071 -2.07016 D18 -0.01800 -0.00010 0.00071 -0.00777 -0.00706 -0.02506 D19 -2.69972 -0.00129 -0.02828 0.03760 0.00940 -2.69032 D20 0.66032 -0.00065 -0.00643 -0.00409 -0.01057 0.64975 D21 -0.07949 -0.00006 -0.03480 0.06720 0.03258 -0.04691 D22 -3.00264 0.00058 -0.01296 0.02551 0.01261 -2.99002 D23 1.74714 0.00076 -0.02163 0.04653 0.02492 1.77206 D24 -1.17600 0.00140 0.00022 0.00484 0.00495 -1.17105 D25 -1.05525 0.00154 0.01005 -0.01339 -0.00311 -1.05836 D26 2.97422 -0.00003 0.01450 -0.01159 0.00285 2.97707 D27 0.90698 -0.00379 -0.00144 -0.02824 -0.03056 0.87642 D28 1.05033 0.00168 0.00538 -0.01011 -0.00445 1.04588 D29 -1.20339 0.00011 0.00983 -0.00830 0.00152 -1.20187 D30 3.01256 -0.00366 -0.00611 -0.02496 -0.03190 2.98066 D31 -3.12518 0.00221 0.01178 -0.00877 0.00341 -3.12177 D32 0.90429 0.00064 0.01624 -0.00696 0.00937 0.91366 D33 -1.16295 -0.00313 0.00030 -0.02362 -0.02404 -1.18699 D34 0.64030 0.00003 -0.00824 -0.00155 -0.00980 0.63050 D35 -1.44099 -0.00047 -0.00479 -0.00079 -0.00561 -1.44659 D36 2.83093 -0.00046 -0.00729 0.00359 -0.00371 2.82723 D37 -3.00117 0.00119 -0.01558 0.02314 0.00753 -2.99365 D38 1.20073 0.00070 -0.01213 0.02390 0.01172 1.21245 D39 -0.81054 0.00070 -0.01463 0.02828 0.01362 -0.79691 D40 -1.14476 0.00075 -0.00240 0.00661 0.00428 -1.14048 D41 3.05714 0.00026 0.00105 0.00737 0.00847 3.06561 D42 1.04588 0.00026 -0.00145 0.01175 0.01037 1.05625 D43 -0.66584 0.00072 0.01036 0.00839 0.01879 -0.64706 D44 2.69805 0.00095 0.02725 -0.04660 -0.01949 2.67856 D45 2.99221 -0.00038 0.02114 -0.01936 0.00179 2.99400 D46 0.07292 -0.00014 0.03803 -0.07434 -0.03649 0.03643 D47 1.15123 -0.00079 0.00463 0.00608 0.01085 1.16208 D48 -1.76806 -0.00055 0.02152 -0.04890 -0.02743 -1.79549 D49 -2.89082 0.00006 0.00230 -0.01421 -0.01177 -2.90259 D50 1.14229 0.00050 0.00604 -0.01711 -0.01098 1.13131 D51 -0.80081 0.00084 0.00832 -0.01656 -0.00782 -0.80864 D52 1.29258 -0.00025 0.00464 -0.01551 -0.01080 1.28178 D53 -0.95749 0.00019 0.00838 -0.01840 -0.01001 -0.96750 D54 -2.90059 0.00053 0.01066 -0.01786 -0.00686 -2.90745 D55 -0.82123 -0.00049 -0.00176 -0.00981 -0.01157 -0.83280 D56 -3.07130 -0.00005 0.00198 -0.01270 -0.01078 -3.08208 D57 1.26878 0.00029 0.00426 -0.01216 -0.00762 1.26116 D58 -0.00517 -0.00024 -0.00319 -0.00469 -0.00787 -0.01305 D59 2.91203 -0.00019 -0.01932 0.05241 0.03275 2.94478 D60 -2.92551 0.00007 0.01783 -0.04886 -0.03071 -2.95621 D61 -0.00830 0.00011 0.00170 0.00824 0.00992 0.00162 D62 -0.05079 -0.00107 -0.00855 0.01682 0.00818 -0.04261 D63 1.87738 -0.00138 0.01470 -0.01126 0.00384 1.88122 D64 -1.86676 -0.00007 -0.00724 0.03690 0.02923 -1.83753 D65 -1.96573 0.00081 -0.03652 0.05193 0.01520 -1.95053 D66 -0.03756 0.00050 -0.01327 0.02385 0.01086 -0.02670 D67 2.50149 0.00180 -0.03521 0.07200 0.03625 2.53773 D68 1.78118 -0.00047 -0.01205 0.03335 0.02117 1.80235 D69 -2.57384 -0.00078 0.01119 0.00527 0.01682 -2.55701 D70 -0.03479 0.00053 -0.01074 0.05343 0.04221 0.00742 D71 1.93763 -0.00149 -0.03440 -0.07738 -0.11259 1.82504 D72 -1.24126 0.00216 0.04699 0.01858 0.06683 -1.17444 D73 -2.58583 -0.00300 -0.00058 -0.10768 -0.10922 -2.69505 D74 0.51845 0.00065 0.08081 -0.01172 0.07020 0.58866 D75 -0.00525 -0.00210 -0.02960 -0.08423 -0.11448 -0.11973 D76 3.09904 0.00155 0.05179 0.01173 0.06494 -3.11921 D77 -1.87124 0.00086 0.04664 0.00360 0.04942 -1.82182 D78 1.30079 -0.00258 -0.08187 0.08799 0.00609 1.30687 D79 0.06115 0.00187 0.04772 -0.00164 0.04568 0.10684 D80 -3.05000 -0.00157 -0.08079 0.08274 0.00234 -3.04766 D81 2.65108 0.00245 0.01755 0.03743 0.05475 2.70583 D82 -0.46007 -0.00099 -0.11097 0.12182 0.01141 -0.44866 D83 -0.06558 -0.00321 -0.06961 -0.05263 -0.12126 -0.18684 D84 3.04901 -0.00016 0.04344 -0.12745 -0.08288 2.96613 D85 0.04629 0.00302 0.06189 0.08558 0.14546 0.19175 D86 -3.06103 -0.00077 -0.01342 -0.00442 -0.01321 -3.07423 Item Value Threshold Converged? Maximum Force 0.080119 0.000450 NO RMS Force 0.007784 0.000300 NO Maximum Displacement 0.135632 0.001800 NO RMS Displacement 0.026625 0.001200 NO Predicted change in Energy=-7.808490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251992 -1.798523 0.118290 2 6 0 1.252299 -1.802009 -0.113360 3 6 0 0.221143 0.711137 0.009623 4 6 0 -0.846884 -0.359442 0.165698 5 1 0 -0.683712 -2.330641 -0.721603 6 1 0 -0.512020 -2.360251 1.001842 7 1 0 -1.527630 -0.231803 -0.668567 8 1 0 -1.429061 -0.196888 1.059304 9 6 0 1.812396 -0.809812 -0.918422 10 1 0 2.735840 -0.990325 -1.434707 11 6 0 1.293926 0.466679 -0.849520 12 1 0 1.812008 1.284059 -1.313682 13 1 0 -0.101180 1.722143 0.174412 14 1 0 1.728414 -2.762517 -0.047938 15 6 0 1.366802 0.350222 1.887662 16 1 0 1.917053 1.262150 1.840523 17 6 0 1.929295 -0.924767 1.793732 18 1 0 2.968559 -1.113854 1.641373 19 6 0 1.151145 -1.828193 2.676803 20 6 0 0.229469 0.255075 2.846295 21 8 0 0.066019 -1.091688 3.157096 22 8 0 1.318464 -2.990993 2.982538 23 8 0 -0.559513 1.079869 3.228364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522027 0.000000 3 C 2.556181 2.719248 0.000000 4 C 1.557915 2.562312 1.520257 0.000000 5 H 1.083953 2.097034 3.256666 2.167846 0.000000 6 H 1.078804 2.160587 3.309902 2.194198 1.732230 7 H 2.168181 3.240649 2.099354 1.084299 2.262771 8 H 2.199144 3.337851 2.156273 1.078836 2.877513 9 C 2.512771 1.395094 2.388857 2.906874 2.929542 10 H 3.462964 2.146084 3.362255 3.974320 3.741430 11 C 2.908206 2.385500 1.395976 2.509225 3.428180 12 H 3.976550 3.358253 2.147143 3.458232 4.432295 13 H 3.524342 3.786076 1.073863 2.211142 4.191331 14 H 2.208828 1.074031 3.787011 3.528820 2.541396 15 C 3.219981 2.940969 2.229310 2.892955 4.266134 16 H 4.127779 3.694404 2.555763 3.615792 5.122170 17 C 2.885926 2.205647 2.962602 3.267607 3.889884 18 H 3.627740 2.549155 3.679876 4.159850 4.517002 19 C 2.918161 2.792119 3.798282 3.529164 3.894653 20 C 3.448345 3.746643 2.873112 2.953264 4.499970 21 O 3.136095 3.550732 3.630541 3.212171 4.140219 22 O 3.477389 3.317024 4.873203 4.421355 4.262093 23 O 4.248796 4.770220 3.332519 3.396192 5.220081 6 7 8 9 10 6 H 0.000000 7 H 2.889986 0.000000 8 H 2.350405 1.731032 0.000000 9 C 3.390308 3.398866 3.846312 0.000000 10 H 4.285098 4.397670 4.918946 1.073259 0.000000 11 C 3.831516 2.912353 3.390957 1.379488 2.131765 12 H 4.903443 3.723868 4.281214 2.130851 2.457832 13 H 4.185615 2.561890 2.495793 3.356614 4.242102 14 H 2.506672 4.170314 4.216407 2.139592 2.465502 15 C 3.414866 3.905227 2.966876 3.068931 3.835292 16 H 4.441348 4.515891 3.733038 3.451921 4.058471 17 C 2.940701 4.300400 3.513936 2.717105 3.328307 18 H 3.751924 5.131232 4.529756 2.825191 3.087342 19 C 2.419649 4.573379 3.454696 3.794732 4.485286 20 C 3.285078 3.959634 2.479582 4.220514 5.114674 21 O 2.566807 4.232590 2.727025 4.442875 5.312520 22 O 2.769777 5.389243 4.365174 4.496556 5.052096 23 O 4.098057 4.224192 2.662901 5.137381 6.073655 11 12 13 14 15 11 C 0.000000 12 H 1.073296 0.000000 13 H 2.137977 2.463053 0.000000 14 H 3.355447 4.240740 4.848612 0.000000 15 C 2.740627 3.364352 2.640524 3.683267 0.000000 16 H 2.873568 3.156030 2.657215 4.449698 1.066119 17 C 3.053948 3.814275 3.708256 2.609488 1.396717 18 H 3.392200 3.977429 4.429238 2.666424 2.183987 19 C 4.209724 5.103608 4.520527 2.937756 2.326960 20 C 3.851869 4.568221 3.066037 4.441765 1.490489 21 O 4.470932 5.355418 4.103902 3.978375 2.320044 22 O 5.161469 6.080885 5.666976 3.066601 3.516363 23 O 4.521103 5.127961 3.154237 5.543707 2.457754 16 17 18 19 20 16 H 0.000000 17 C 2.187451 0.000000 18 H 2.605900 1.067257 0.000000 19 C 3.291837 1.483748 2.210291 0.000000 20 C 2.207650 2.321491 3.290656 2.284342 0.000000 21 O 3.271123 2.314826 3.274545 1.396646 1.391791 22 O 4.444291 2.460826 2.836404 1.213909 3.426576 23 O 2.844769 3.502984 4.447274 3.418683 1.203642 21 22 23 21 O 0.000000 22 O 2.281764 0.000000 23 O 2.260979 4.489893 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 0.889237 0.719919 1.473613 2 6 0 1.282161 1.387303 0.163356 3 6 0 1.430600 -1.325024 0.038623 4 6 0 0.996352 -0.833005 1.409946 5 1 0 1.585422 1.090826 2.217056 6 1 0 -0.092825 1.033094 1.791878 7 1 0 1.760077 -1.162439 2.105576 8 1 0 0.079251 -1.309865 1.718843 9 6 0 2.285833 0.808056 -0.613435 10 1 0 2.867258 1.412413 -1.283197 11 6 0 2.355491 -0.567935 -0.682586 12 1 0 2.993075 -1.039119 -1.406076 13 1 0 1.387263 -2.387174 -0.113503 14 1 0 1.124057 2.448705 0.118961 15 6 0 -0.342527 -0.682590 -1.150126 16 1 0 -0.096563 -1.263227 -2.009761 17 6 0 -0.382518 0.713161 -1.116978 18 1 0 -0.147051 1.341426 -1.946962 19 6 0 -1.473333 1.112215 -0.193729 20 6 0 -1.424004 -1.170944 -0.248198 21 8 0 -1.952518 -0.058010 0.399207 22 8 0 -1.932350 2.201555 0.082342 23 8 0 -1.760596 -2.284991 0.058984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019232 0.8919400 0.6806688 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6591440489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.601879519 A.U. after 15 cycles Convg = 0.3947D-08 -V/T = 2.0025 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 0.000554287 0.000030870 0.000006051 2 6 0.007067576 0.009518776 0.012734451 3 6 0.013202105 -0.003800125 0.011957093 4 6 0.001006570 0.000471134 0.000036380 5 1 -0.000670813 0.000238005 -0.000486551 6 1 -0.000206171 -0.000153856 -0.000430872 7 1 0.000064198 -0.000327674 -0.000735537 8 1 0.000277192 -0.000013873 0.000682261 9 6 -0.004130652 -0.000245160 0.000901896 10 1 0.000230427 0.000078161 0.001340124 11 6 -0.004451784 -0.001792949 0.000268171 12 1 0.000386091 0.000080917 0.001663538 13 1 0.000307256 -0.000092058 0.000565643 14 1 0.000385099 0.000234804 0.000135509 15 6 -0.009140184 0.002890057 -0.003265138 16 1 -0.000864226 0.000014759 -0.002140177 17 6 -0.004325156 -0.008244401 -0.011594308 18 1 -0.002083076 -0.001940758 -0.001145566 19 6 0.005883641 -0.034751297 0.012345412 20 6 -0.025078998 0.014086406 -0.009857671 21 8 0.008330543 -0.002856102 0.001729932 22 8 -0.005340675 0.037544435 -0.011952240 23 8 0.018596751 -0.010970072 -0.002758401 ------------------------------------------------------------------- Cartesian Forces: Max 0.037544435 RMS 0.008909835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039710152 RMS 0.004203535 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.04D-03 DEPred=-7.81D-03 R= 5.17D-01 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.2000D+00 1.1514D+00 Trust test= 5.17D-01 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00316 0.00415 0.00468 0.00636 Eigenvalues --- 0.00885 0.01060 0.01751 0.02117 0.02541 Eigenvalues --- 0.02831 0.02995 0.03021 0.03536 0.03790 Eigenvalues --- 0.04105 0.04948 0.05058 0.05688 0.06602 Eigenvalues --- 0.06779 0.07058 0.07838 0.08312 0.08366 Eigenvalues --- 0.08532 0.09570 0.10205 0.11113 0.12113 Eigenvalues --- 0.12299 0.14272 0.15606 0.15782 0.19713 Eigenvalues --- 0.20078 0.21500 0.22887 0.24977 0.25535 Eigenvalues --- 0.26906 0.27112 0.27444 0.28196 0.28476 Eigenvalues --- 0.28760 0.29653 0.29876 0.30686 0.31461 Eigenvalues --- 0.31493 0.31562 0.31573 0.31582 0.31582 Eigenvalues --- 0.31582 0.31586 0.31598 0.32066 0.80744 Eigenvalues --- 0.866661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.50564082D-03 EMin= 2.51148356D-03 Quartic linear search produced a step of -0.31197. Iteration 1 RMS(Cart)= 0.02852849 RMS(Int)= 0.00787000 Iteration 2 RMS(Cart)= 0.00551935 RMS(Int)= 0.00238984 Iteration 3 RMS(Cart)= 0.00008937 RMS(Int)= 0.00238788 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00238788 Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87621 -0.00051 -0.00011 -0.00081 -0.00079 2.87542 R2 2.94403 -0.00133 -0.00098 0.00176 0.00084 2.94487 R3 2.04837 0.00053 0.00036 -0.00151 -0.00114 2.04723 R4 2.03864 -0.00022 -0.00035 -0.00134 -0.00169 2.03696 R5 2.63635 -0.00415 -0.00581 0.00050 -0.00548 2.63086 R6 2.02962 -0.00003 -0.00071 0.00004 -0.00067 2.02895 R7 4.16807 -0.01579 0.00000 0.00000 0.00000 4.16807 R8 2.87287 -0.00136 0.00008 -0.00128 -0.00128 2.87159 R9 2.63801 -0.00539 -0.00627 -0.00087 -0.00703 2.63098 R10 2.02931 -0.00009 -0.00060 -0.00030 -0.00090 2.02840 R11 4.21279 -0.01755 0.00000 0.00000 0.00000 4.21279 R12 2.04903 0.00049 0.00050 -0.00166 -0.00115 2.04787 R13 2.03870 0.00041 -0.00087 0.00100 0.00013 2.03884 R14 2.02816 -0.00046 -0.00094 -0.00039 -0.00132 2.02684 R15 2.60685 -0.00266 -0.00286 0.00506 0.00213 2.60898 R16 2.02824 -0.00047 -0.00107 -0.00009 -0.00116 2.02708 R17 2.01467 -0.00034 -0.00020 -0.00317 -0.00338 2.01130 R18 2.63941 0.00210 -0.00349 -0.00742 -0.01087 2.62854 R19 2.81662 -0.00524 -0.02883 0.01460 -0.01109 2.80553 R20 2.01682 -0.00152 -0.00194 -0.00019 -0.00214 2.01469 R21 2.80388 -0.00409 -0.00656 0.00430 -0.00536 2.79852 R22 2.63928 -0.00281 -0.00197 -0.00672 -0.01063 2.62865 R23 2.29395 -0.03971 -0.00194 -0.04569 -0.04763 2.24632 R24 2.63010 0.00266 0.00096 0.00499 0.00779 2.63789 R25 2.27455 -0.02058 -0.02803 0.04650 0.01848 2.29303 A1 1.96508 -0.00099 -0.00205 0.00018 -0.00179 1.96330 A2 1.84896 0.00075 0.00348 -0.00531 -0.00190 1.84706 A3 1.94087 0.00030 -0.00010 0.00540 0.00532 1.94619 A4 1.90176 0.00001 0.00040 -0.00179 -0.00136 1.90039 A5 1.94337 0.00020 -0.00023 0.00210 0.00178 1.94515 A6 1.85771 -0.00020 -0.00125 -0.00125 -0.00249 1.85522 A7 2.07487 -0.00016 -0.00080 0.00337 0.00263 2.07750 A8 2.01630 -0.00009 0.00054 0.00562 0.00613 2.02243 A9 1.74249 0.00057 0.00329 -0.00250 0.00069 1.74319 A10 2.08657 0.00022 -0.00321 0.00283 -0.00049 2.08608 A11 1.66379 -0.00047 0.00201 -0.00456 -0.00257 1.66123 A12 1.73854 0.00000 0.00168 -0.01757 -0.01580 1.72274 A13 2.07116 0.00020 -0.00068 0.00439 0.00371 2.07487 A14 2.02236 -0.00004 -0.00038 0.00533 0.00488 2.02724 A15 1.73203 0.00026 0.00040 -0.00666 -0.00632 1.72571 A16 2.08285 -0.00011 -0.00138 0.00417 0.00257 2.08543 A17 1.66613 -0.00012 0.00371 -0.00170 0.00214 1.66827 A18 1.74914 -0.00021 0.00079 -0.02043 -0.01966 1.72948 A19 1.95963 -0.00029 -0.00108 0.00056 -0.00066 1.95897 A20 1.90187 -0.00002 -0.00013 -0.00033 -0.00046 1.90141 A21 1.95029 -0.00012 -0.00033 0.00000 -0.00025 1.95004 A22 1.85373 0.00007 0.00328 -0.00471 -0.00135 1.85239 A23 1.93696 0.00012 -0.00082 0.00316 0.00235 1.93931 A24 1.85539 0.00027 -0.00071 0.00102 0.00030 1.85569 A25 2.09834 -0.00066 -0.00438 0.00198 -0.00263 2.09570 A26 2.06962 0.00044 0.00062 -0.00091 -0.00046 2.06915 A27 2.09791 0.00007 0.00253 -0.00675 -0.00443 2.09348 A28 2.07329 0.00034 -0.00093 0.00011 -0.00063 2.07265 A29 2.09872 -0.00072 -0.00349 0.00098 -0.00280 2.09592 A30 2.09634 0.00020 0.00221 -0.00505 -0.00312 2.09322 A31 1.66043 -0.00114 0.00158 -0.04715 -0.04508 1.61535 A32 1.87349 0.00094 0.00050 0.00053 0.00075 1.87424 A33 1.73150 -0.00147 -0.00469 -0.00804 -0.01317 1.71834 A34 2.17729 -0.00043 -0.00062 0.01911 0.01711 2.19440 A35 2.06789 0.00029 -0.00066 0.01103 0.00831 2.07621 A36 1.86741 0.00114 0.00248 0.00500 0.00913 1.87654 A37 1.87297 -0.00035 -0.00207 0.00156 -0.00043 1.87255 A38 1.67598 -0.00062 0.00157 -0.04262 -0.04083 1.63515 A39 1.68249 0.00081 0.00414 -0.00180 0.00232 1.68481 A40 2.16940 0.00077 0.00171 0.02174 0.02347 2.19288 A41 1.88030 0.00021 0.00699 -0.00986 -0.00376 1.87653 A42 2.08034 -0.00089 -0.01124 0.01485 0.00351 2.08385 A43 1.86613 -0.00077 -0.01196 0.02679 0.01130 1.87743 A44 2.29276 -0.00102 0.00383 -0.01255 -0.00700 2.28575 A45 2.12423 0.00178 0.00803 -0.01406 -0.00434 2.11989 A46 1.87026 -0.00213 0.00006 0.01177 0.00192 1.87218 A47 2.29241 -0.00134 -0.00907 0.02970 0.00131 2.29372 A48 2.11205 0.00415 0.01146 -0.00581 -0.01319 2.09886 A49 1.92010 0.00203 0.00810 -0.00896 0.00093 1.92102 D1 -0.59029 -0.00027 -0.00459 0.00846 0.00383 -0.58646 D2 3.03001 -0.00025 0.00344 -0.01727 -0.01394 3.01607 D3 1.18522 -0.00053 -0.00049 0.00256 0.00198 1.18721 D4 1.48670 -0.00033 -0.00306 0.00302 -0.00002 1.48668 D5 -1.17619 -0.00031 0.00497 -0.02271 -0.01779 -1.19398 D6 -3.02098 -0.00059 0.00105 -0.00288 -0.00186 -3.02284 D7 -2.78512 -0.00001 -0.00262 0.00124 -0.00139 -2.78650 D8 0.83518 0.00001 0.00540 -0.02449 -0.01915 0.81603 D9 -1.00961 -0.00026 0.00148 -0.00466 -0.00323 -1.01284 D10 -0.02907 0.00028 0.00192 -0.00609 -0.00423 -0.03330 D11 2.01955 0.00018 0.00524 -0.01179 -0.00658 2.01297 D12 -2.21853 0.00044 0.00410 -0.01074 -0.00665 -2.22519 D13 -2.07497 -0.00006 -0.00141 0.00152 0.00006 -2.07492 D14 -0.02636 -0.00016 0.00192 -0.00418 -0.00229 -0.02865 D15 2.01874 0.00010 0.00078 -0.00313 -0.00236 2.01638 D16 2.16441 0.00006 0.00001 0.00293 0.00289 2.16730 D17 -2.07016 -0.00003 0.00334 -0.00277 0.00054 -2.06962 D18 -0.02506 0.00022 0.00220 -0.00172 0.00048 -0.02458 D19 -2.69032 -0.00028 -0.00293 -0.03321 -0.03619 -2.72651 D20 0.64975 0.00055 0.00330 -0.00023 0.00306 0.65282 D21 -0.04691 -0.00039 -0.01017 -0.00566 -0.01590 -0.06281 D22 -2.99002 0.00044 -0.00393 0.02733 0.02335 -2.96667 D23 1.77206 -0.00063 -0.00777 -0.02839 -0.03610 1.73596 D24 -1.17105 0.00020 -0.00154 0.00460 0.00316 -1.16790 D25 -1.05836 -0.00032 0.00097 0.01391 0.01536 -1.04300 D26 2.97707 -0.00075 -0.00089 0.00970 0.00866 2.98573 D27 0.87642 0.00013 0.00953 0.00302 0.01209 0.88851 D28 1.04588 -0.00049 0.00139 0.01571 0.01757 1.06345 D29 -1.20187 -0.00091 -0.00047 0.01150 0.01088 -1.19099 D30 2.98066 -0.00004 0.00995 0.00481 0.01430 2.99496 D31 -3.12177 -0.00038 -0.00106 0.01375 0.01320 -3.10857 D32 0.91366 -0.00081 -0.00292 0.00954 0.00651 0.92017 D33 -1.18699 0.00007 0.00750 0.00286 0.00993 -1.17705 D34 0.63050 0.00020 0.00306 -0.00325 -0.00020 0.63030 D35 -1.44659 0.00034 0.00175 -0.00020 0.00157 -1.44502 D36 2.82723 -0.00009 0.00116 -0.00035 0.00080 2.82803 D37 -2.99365 0.00026 -0.00235 0.02706 0.02470 -2.96895 D38 1.21245 0.00040 -0.00366 0.03011 0.02647 1.23892 D39 -0.79691 -0.00003 -0.00425 0.02996 0.02570 -0.77122 D40 -1.14048 0.00014 -0.00133 0.00146 0.00003 -1.14045 D41 3.06561 0.00028 -0.00264 0.00451 0.00180 3.06741 D42 1.05625 -0.00015 -0.00324 0.00436 0.00103 1.05728 D43 -0.64706 -0.00067 -0.00586 0.01305 0.00714 -0.63992 D44 2.67856 0.00043 0.00608 0.03789 0.04397 2.72253 D45 2.99400 -0.00076 -0.00056 -0.01865 -0.01926 2.97475 D46 0.03643 0.00034 0.01138 0.00619 0.01758 0.05401 D47 1.16208 -0.00040 -0.00338 0.00532 0.00189 1.16397 D48 -1.79549 0.00070 0.00856 0.03017 0.03872 -1.75677 D49 -2.90259 -0.00012 0.00367 0.01494 0.01840 -2.88419 D50 1.13131 0.00055 0.00342 0.01586 0.01984 1.15115 D51 -0.80864 -0.00039 0.00244 0.01346 0.01492 -0.79372 D52 1.28178 -0.00035 0.00337 0.01218 0.01535 1.29713 D53 -0.96750 0.00033 0.00312 0.01310 0.01679 -0.95071 D54 -2.90745 -0.00061 0.00214 0.01071 0.01187 -2.89558 D55 -0.83280 -0.00015 0.00361 0.01281 0.01638 -0.81642 D56 -3.08208 0.00052 0.00336 0.01374 0.01781 -3.06426 D57 1.26116 -0.00041 0.00238 0.01134 0.01289 1.27405 D58 -0.01305 0.00010 0.00246 -0.01080 -0.00836 -0.02141 D59 2.94478 -0.00110 -0.01022 -0.03496 -0.04510 2.89968 D60 -2.95621 0.00101 0.00958 0.02115 0.03063 -2.92558 D61 0.00162 -0.00018 -0.00310 -0.00300 -0.00611 -0.00449 D62 -0.04261 -0.00025 -0.00255 -0.01703 -0.02003 -0.06264 D63 1.88122 -0.00092 -0.00120 -0.06031 -0.06200 1.81921 D64 -1.83753 -0.00110 -0.00912 -0.01176 -0.02099 -1.85852 D65 -1.95053 0.00074 -0.00474 0.03500 0.03044 -1.92009 D66 -0.02670 0.00007 -0.00339 -0.00828 -0.01153 -0.03824 D67 2.53773 -0.00011 -0.01131 0.04027 0.02948 2.56722 D68 1.80235 -0.00105 -0.00660 -0.02380 -0.03079 1.77156 D69 -2.55701 -0.00172 -0.00525 -0.06707 -0.07276 -2.62977 D70 0.00742 -0.00190 -0.01317 -0.01853 -0.03175 -0.02432 D71 1.82504 0.00388 0.03513 0.08149 0.11661 1.94165 D72 -1.17444 -0.00210 -0.02085 -0.21541 -0.23613 -1.41056 D73 -2.69505 0.00177 0.03407 0.02464 0.05842 -2.63663 D74 0.58866 -0.00421 -0.02190 -0.27226 -0.29432 0.29434 D75 -0.11973 0.00310 0.03572 0.08259 0.11836 -0.00137 D76 -3.11921 -0.00288 -0.02026 -0.21431 -0.23438 2.92959 D77 -1.82182 0.00039 -0.01542 -0.04918 -0.06440 -1.88622 D78 1.30687 -0.00042 -0.00190 -0.03335 -0.03531 1.27157 D79 0.10684 0.00038 -0.01425 -0.05055 -0.06488 0.04196 D80 -3.04766 -0.00043 -0.00073 -0.03473 -0.03578 -3.08344 D81 2.70583 0.00083 -0.01708 -0.00166 -0.01892 2.68691 D82 -0.44866 0.00002 -0.00356 0.01417 0.01017 -0.43849 D83 -0.18684 0.00143 0.03783 0.10668 0.14336 -0.04348 D84 2.96613 0.00218 0.02586 0.09274 0.11765 3.08378 D85 0.19175 -0.00268 -0.04538 -0.11987 -0.16317 0.02858 D86 -3.07423 0.00208 0.00412 0.14329 0.14373 -2.93050 Item Value Threshold Converged? Maximum Force 0.039710 0.000450 NO RMS Force 0.003779 0.000300 NO Maximum Displacement 0.216958 0.001800 NO RMS Displacement 0.031449 0.001200 NO Predicted change in Energy=-4.025536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256590 -1.800567 0.112087 2 6 0 1.248050 -1.804543 -0.114469 3 6 0 0.220153 0.707113 -0.008147 4 6 0 -0.850390 -0.360186 0.146534 5 1 0 -0.683272 -2.335744 -0.727656 6 1 0 -0.524885 -2.358720 0.994343 7 1 0 -1.522585 -0.236580 -0.694451 8 1 0 -1.440853 -0.192684 1.033852 9 6 0 1.812768 -0.818597 -0.918960 10 1 0 2.754356 -0.993102 -1.402018 11 6 0 1.297957 0.460812 -0.854343 12 1 0 1.842469 1.279190 -1.283780 13 1 0 -0.091135 1.718773 0.170174 14 1 0 1.732331 -2.758940 -0.028587 15 6 0 1.342534 0.345240 1.883713 16 1 0 1.859970 1.272398 1.809944 17 6 0 1.919718 -0.916821 1.789655 18 1 0 2.949476 -1.116374 1.598865 19 6 0 1.155844 -1.823578 2.677003 20 6 0 0.185047 0.239557 2.807377 21 8 0 0.112883 -1.088563 3.231009 22 8 0 1.321692 -2.968455 2.950437 23 8 0 -0.494697 1.090002 3.343173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521607 0.000000 3 C 2.555426 2.715934 0.000000 4 C 1.558358 2.560808 1.519578 0.000000 5 H 1.083347 2.094798 3.254666 2.166787 0.000000 6 H 1.077911 2.163302 3.310499 2.195193 1.729420 7 H 2.167787 3.235940 2.097309 1.083688 2.260982 8 H 2.199412 3.338702 2.157391 1.078906 2.875682 9 C 2.511885 1.392193 2.386168 2.904794 2.927208 10 H 3.465589 2.141302 3.354966 3.974014 3.751631 11 C 2.909370 2.383639 1.392255 2.508224 3.429583 12 H 3.979874 3.351124 2.141593 3.461913 4.444816 13 H 3.523706 3.779973 1.073384 2.213391 4.194739 14 H 2.212256 1.073675 3.781617 3.529183 2.550084 15 C 3.209415 2.936532 2.229311 2.885192 4.255680 16 H 4.099470 3.680404 2.512768 3.574677 5.091776 17 C 2.886444 2.205646 2.959355 3.268515 3.889184 18 H 3.599651 2.510764 3.654696 4.137640 4.482903 19 C 2.928190 2.793059 3.806567 3.545387 3.903379 20 C 3.409066 3.720954 2.854298 2.917517 4.458992 21 O 3.220425 3.604643 3.705144 3.312464 4.226151 22 O 3.451256 3.279293 4.845247 4.402599 4.236576 23 O 4.341889 4.834340 3.448037 3.528182 5.323809 6 7 8 9 10 6 H 0.000000 7 H 2.889794 0.000000 8 H 2.352078 1.730791 0.000000 9 C 3.390771 3.393188 3.845945 0.000000 10 H 4.284959 4.400590 4.916697 1.072560 0.000000 11 C 3.832773 2.909875 3.390194 1.380613 2.129533 12 H 4.901897 3.737440 4.279958 2.129480 2.451291 13 H 4.182505 2.572942 2.494263 3.353999 4.233542 14 H 2.510296 4.171349 4.217054 2.136391 2.459477 15 C 3.404354 3.897993 2.959539 3.070930 3.818432 16 H 4.420153 4.471095 3.693808 3.438227 4.031019 17 C 2.947486 4.299182 3.519809 2.712505 3.299881 18 H 3.738991 5.102222 4.521884 2.778528 3.009745 19 C 2.437739 4.589036 3.478879 3.791107 4.459074 20 C 3.246865 3.924986 2.444540 4.201756 5.083286 21 O 2.650042 4.337035 2.836230 4.492743 5.333988 22 O 2.758247 5.370127 4.360030 4.453682 4.989830 23 O 4.172721 4.372503 2.805969 5.208928 6.116576 11 12 13 14 15 11 C 0.000000 12 H 1.072685 0.000000 13 H 2.135809 2.458870 0.000000 14 H 3.352216 4.230146 4.838848 0.000000 15 C 2.740857 3.339942 2.622636 3.666710 0.000000 16 H 2.841295 3.093781 2.587452 4.432626 1.064333 17 C 3.045519 3.778152 3.689527 2.595095 1.390966 18 H 3.351606 3.908175 4.395968 2.613056 2.190826 19 C 4.208211 5.078034 4.515241 2.920181 2.316880 20 C 3.833499 4.534914 3.036313 4.407693 1.484621 21 O 4.527148 5.383405 4.158302 4.004714 2.320138 22 O 5.122186 6.020157 5.629925 3.014483 3.481222 23 O 4.607454 5.187180 3.259776 5.580571 2.461730 16 17 18 19 20 16 H 0.000000 17 C 2.190129 0.000000 18 H 2.633973 1.066126 0.000000 19 C 3.291299 1.480911 2.208990 0.000000 20 C 2.206127 2.319925 3.307736 2.283850 0.000000 21 O 3.262802 2.317682 3.272756 1.391020 1.395913 22 O 4.424398 2.431923 2.811874 1.188703 3.406430 23 O 2.815762 3.502879 4.446689 3.414238 1.213420 21 22 23 21 O 0.000000 22 O 2.252539 0.000000 23 O 2.264483 4.463696 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 0.937689 0.708322 1.467214 2 6 0 1.331915 1.349079 0.144602 3 6 0 1.412416 -1.363990 0.049344 4 6 0 1.009522 -0.847680 1.420554 5 1 0 1.652828 1.070657 2.195864 6 1 0 -0.030107 1.048479 1.798207 7 1 0 1.777246 -1.185146 2.106920 8 1 0 0.087417 -1.300181 1.750709 9 6 0 2.308265 0.738242 -0.637588 10 1 0 2.870824 1.316956 -1.343989 11 6 0 2.339958 -0.640785 -0.695651 12 1 0 2.923964 -1.131472 -1.449850 13 1 0 1.322912 -2.422793 -0.102570 14 1 0 1.187454 2.410830 0.076833 15 6 0 -0.369095 -0.690072 -1.109053 16 1 0 -0.125828 -1.313184 -1.936916 17 6 0 -0.362565 0.700879 -1.109769 18 1 0 -0.081212 1.320403 -1.930533 19 6 0 -1.433764 1.152135 -0.192164 20 6 0 -1.424477 -1.131507 -0.162796 21 8 0 -2.010354 0.017979 0.370126 22 8 0 -1.822365 2.243216 0.075318 23 8 0 -1.927867 -2.218982 0.027951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2122594 0.8816762 0.6751492 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.4927420641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.600107814 A.U. after 16 cycles Convg = 0.6870D-08 -V/T = 2.0022 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 0.001246266 0.000351731 -0.000981806 2 6 0.006338457 0.008656588 0.007918388 3 6 0.012243950 -0.003033121 0.007349837 4 6 0.001406055 0.000843341 -0.000916245 5 1 -0.001152164 0.000110808 -0.000670806 6 1 0.000286560 -0.000656342 0.000901386 7 1 -0.000524257 -0.000659747 -0.000722542 8 1 -0.000396607 -0.000007293 0.000773991 9 6 -0.003099492 -0.003792589 0.003277773 10 1 0.000238178 -0.000362976 0.000171239 11 6 -0.006387505 0.001144965 0.002720102 12 1 -0.000111455 0.000329776 0.000231195 13 1 -0.000399160 0.000281717 -0.000340487 14 1 -0.000276972 -0.000436787 -0.000179062 15 6 -0.012676469 0.000321429 -0.015981722 16 1 -0.000614633 0.000495508 -0.000047504 17 6 -0.007755835 -0.002862171 -0.012089021 18 1 -0.001128060 0.000171257 0.001298105 19 6 0.004322133 0.000295727 0.006015665 20 6 -0.001054717 0.028581840 0.045935203 21 8 -0.005910886 0.001304591 -0.014398909 22 8 0.001455333 -0.007261044 -0.001126165 23 8 0.013951280 -0.023817209 -0.029138614 ------------------------------------------------------------------- Cartesian Forces: Max 0.045935203 RMS 0.009337390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037374457 RMS 0.003733831 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 1.77D-03 DEPred=-4.03D-03 R=-4.40D-01 Trust test=-4.40D-01 RLast= 6.02D-01 DXMaxT set to 5.76D-01 ITU= -1 1 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00329 0.00479 0.00574 0.00645 Eigenvalues --- 0.01045 0.01366 0.01821 0.02305 0.02446 Eigenvalues --- 0.02908 0.02954 0.03530 0.03808 0.04027 Eigenvalues --- 0.04835 0.05050 0.05340 0.05706 0.06765 Eigenvalues --- 0.06944 0.07185 0.07827 0.08186 0.08340 Eigenvalues --- 0.08535 0.09619 0.10214 0.11136 0.12146 Eigenvalues --- 0.12335 0.14191 0.15460 0.15561 0.19832 Eigenvalues --- 0.19939 0.21660 0.22047 0.24912 0.25536 Eigenvalues --- 0.26688 0.27116 0.27240 0.28207 0.28302 Eigenvalues --- 0.28929 0.29553 0.29838 0.30353 0.31461 Eigenvalues --- 0.31471 0.31562 0.31566 0.31573 0.31582 Eigenvalues --- 0.31582 0.31583 0.31599 0.31616 0.57102 Eigenvalues --- 0.892831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.44513103D-03 EMin= 2.39896361D-03 Quartic linear search produced a step of -0.60389. Iteration 1 RMS(Cart)= 0.03414778 RMS(Int)= 0.00375737 Iteration 2 RMS(Cart)= 0.00361242 RMS(Int)= 0.00055883 Iteration 3 RMS(Cart)= 0.00003466 RMS(Int)= 0.00055747 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00055747 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87542 -0.00113 0.00048 -0.00255 -0.00197 2.87345 R2 2.94487 -0.00076 -0.00051 -0.00340 -0.00367 2.94120 R3 2.04723 0.00092 0.00069 0.00388 0.00457 2.05180 R4 2.03696 0.00101 0.00102 0.00138 0.00240 2.03936 R5 2.63086 -0.00568 0.00331 -0.02283 -0.01965 2.61121 R6 2.02895 0.00025 0.00041 0.00066 0.00106 2.03001 R7 4.16807 -0.01134 0.00000 0.00000 0.00000 4.16807 R8 2.87159 -0.00049 0.00078 -0.00292 -0.00208 2.86951 R9 2.63098 -0.00703 0.00425 -0.03220 -0.02788 2.60310 R10 2.02840 0.00032 0.00055 0.00054 0.00109 2.02949 R11 4.21279 -0.01100 0.00000 0.00000 0.00000 4.21279 R12 2.04787 0.00081 0.00070 0.00372 0.00442 2.05229 R13 2.03884 0.00085 -0.00008 0.00253 0.00245 2.04128 R14 2.02684 0.00019 0.00080 -0.00087 -0.00007 2.02677 R15 2.60898 0.00048 -0.00128 0.00094 -0.00041 2.60857 R16 2.02708 0.00010 0.00070 -0.00113 -0.00044 2.02664 R17 2.01130 0.00014 0.00204 -0.00012 0.00192 2.01322 R18 2.62854 0.00065 0.00656 -0.00990 -0.00337 2.62517 R19 2.80553 -0.00359 0.00670 -0.03899 -0.03198 2.77354 R20 2.01469 -0.00135 0.00129 -0.00639 -0.00510 2.00959 R21 2.79852 0.00044 0.00324 -0.01001 -0.00699 2.79153 R22 2.62865 0.00267 0.00642 0.00321 0.00930 2.63795 R23 2.24632 0.00694 0.02876 -0.06461 -0.03585 2.21048 R24 2.63789 -0.00004 -0.00470 0.01117 0.00657 2.64446 R25 2.29303 -0.03737 -0.01116 -0.05719 -0.06835 2.22469 A1 1.96330 -0.00076 0.00108 -0.00658 -0.00558 1.95771 A2 1.84706 0.00094 0.00115 0.01157 0.01275 1.85981 A3 1.94619 -0.00026 -0.00321 0.00127 -0.00195 1.94424 A4 1.90039 -0.00043 0.00082 -0.00592 -0.00513 1.89526 A5 1.94515 0.00060 -0.00108 0.00186 0.00088 1.94603 A6 1.85522 -0.00004 0.00150 -0.00167 -0.00020 1.85503 A7 2.07750 -0.00007 -0.00159 -0.00425 -0.00592 2.07158 A8 2.02243 -0.00024 -0.00370 0.00421 0.00059 2.02302 A9 1.74319 -0.00016 -0.00042 0.00670 0.00619 1.74938 A10 2.08608 0.00020 0.00030 -0.00347 -0.00324 2.08284 A11 1.66123 0.00000 0.00155 0.00558 0.00722 1.66845 A12 1.72274 0.00039 0.00954 -0.00496 0.00459 1.72733 A13 2.07487 -0.00004 -0.00224 -0.00269 -0.00495 2.06992 A14 2.02724 -0.00009 -0.00295 0.00126 -0.00146 2.02578 A15 1.72571 -0.00029 0.00382 0.00204 0.00564 1.73135 A16 2.08543 -0.00005 -0.00155 0.00031 -0.00141 2.08402 A17 1.66827 0.00044 -0.00129 0.01169 0.01058 1.67884 A18 1.72948 0.00025 0.01187 -0.01156 0.00036 1.72984 A19 1.95897 -0.00019 0.00040 -0.00030 -0.00003 1.95894 A20 1.90141 -0.00044 0.00028 -0.00686 -0.00660 1.89481 A21 1.95004 0.00002 0.00015 -0.00098 -0.00073 1.94930 A22 1.85239 0.00059 0.00081 0.00365 0.00448 1.85687 A23 1.93931 -0.00001 -0.00142 0.00174 0.00038 1.93969 A24 1.85569 0.00006 -0.00018 0.00292 0.00271 1.85840 A25 2.09570 -0.00064 0.00159 -0.01755 -0.01608 2.07962 A26 2.06915 0.00056 0.00028 0.00437 0.00477 2.07392 A27 2.09348 0.00004 0.00268 0.00046 0.00292 2.09640 A28 2.07265 0.00019 0.00038 -0.00371 -0.00358 2.06907 A29 2.09592 -0.00050 0.00169 -0.01582 -0.01489 2.08103 A30 2.09322 0.00023 0.00188 0.00117 0.00207 2.09529 A31 1.61535 -0.00024 0.02722 -0.03636 -0.00909 1.60626 A32 1.87424 -0.00008 -0.00045 0.00024 -0.00012 1.87412 A33 1.71834 0.00015 0.00795 -0.01948 -0.01165 1.70668 A34 2.19440 0.00049 -0.01033 0.01018 -0.00021 2.19419 A35 2.07621 -0.00098 -0.00502 0.00723 0.00237 2.07858 A36 1.87654 0.00054 -0.00551 0.01360 0.00884 1.88538 A37 1.87255 0.00062 0.00026 -0.00340 -0.00334 1.86921 A38 1.63515 0.00034 0.02466 -0.02615 -0.00134 1.63381 A39 1.68481 -0.00213 -0.00140 0.00522 0.00377 1.68858 A40 2.19288 -0.00107 -0.01418 0.02358 0.00945 2.20233 A41 1.87653 0.00214 0.00227 0.00373 0.00653 1.88306 A42 2.08385 -0.00058 -0.00212 -0.01414 -0.01631 2.06754 A43 1.87743 -0.00471 -0.00683 -0.01441 -0.02070 1.85673 A44 2.28575 0.00012 0.00423 -0.00202 0.00167 2.28742 A45 2.11989 0.00463 0.00262 0.01560 0.01766 2.13755 A46 1.87218 -0.00119 -0.00116 -0.00963 -0.00998 1.86221 A47 2.29372 -0.00290 -0.00079 -0.00912 -0.01145 2.28227 A48 2.09886 0.00600 0.00797 0.03141 0.03735 2.13621 A49 1.92102 0.00306 -0.00056 0.00684 0.00823 1.92925 D1 -0.58646 -0.00001 -0.00231 -0.01537 -0.01755 -0.60401 D2 3.01607 0.00017 0.00842 -0.00674 0.00183 3.01790 D3 1.18721 -0.00012 -0.00120 -0.00599 -0.00707 1.18014 D4 1.48668 -0.00036 0.00001 -0.01892 -0.01889 1.46779 D5 -1.19398 -0.00018 0.01074 -0.01029 0.00049 -1.19349 D6 -3.02284 -0.00047 0.00113 -0.00954 -0.00841 -3.03125 D7 -2.78650 0.00000 0.00084 -0.01369 -0.01281 -2.79931 D8 0.81603 0.00018 0.01157 -0.00506 0.00656 0.82259 D9 -1.01284 -0.00011 0.00195 -0.00431 -0.00233 -1.01517 D10 -0.03330 0.00009 0.00256 0.01391 0.01650 -0.01680 D11 2.01297 0.00043 0.00398 0.01387 0.01781 2.03077 D12 -2.22519 0.00024 0.00402 0.01260 0.01660 -2.20859 D13 -2.07492 -0.00034 -0.00003 0.00732 0.00735 -2.06756 D14 -0.02865 -0.00001 0.00138 0.00728 0.00866 -0.01999 D15 2.01638 -0.00020 0.00143 0.00600 0.00745 2.02383 D16 2.16730 -0.00037 -0.00175 0.01192 0.01023 2.17753 D17 -2.06962 -0.00004 -0.00033 0.01187 0.01153 -2.05808 D18 -0.02458 -0.00023 -0.00029 0.01060 0.01032 -0.01426 D19 -2.72651 0.00014 0.02186 -0.05890 -0.03701 -2.76352 D20 0.65282 0.00032 -0.00185 0.00080 -0.00107 0.65174 D21 -0.06281 -0.00016 0.00960 -0.06583 -0.05608 -0.11889 D22 -2.96667 0.00001 -0.01410 -0.00613 -0.02014 -2.98681 D23 1.73596 0.00034 0.02180 -0.06905 -0.04710 1.68886 D24 -1.16790 0.00052 -0.00191 -0.00935 -0.01116 -1.17906 D25 -1.04300 -0.00093 -0.00927 -0.01200 -0.02133 -1.06434 D26 2.98573 -0.00012 -0.00523 -0.02492 -0.02999 2.95575 D27 0.88851 0.00071 -0.00730 -0.00685 -0.01371 0.87479 D28 1.06345 -0.00104 -0.01061 -0.01357 -0.02426 1.03919 D29 -1.19099 -0.00022 -0.00657 -0.02649 -0.03292 -1.22391 D30 2.99496 0.00061 -0.00863 -0.00842 -0.01664 2.97832 D31 -3.10857 -0.00075 -0.00797 -0.01683 -0.02495 -3.13352 D32 0.92017 0.00006 -0.00393 -0.02975 -0.03361 0.88656 D33 -1.17705 0.00090 -0.00600 -0.01168 -0.01733 -1.19439 D34 0.63030 0.00025 0.00012 0.00584 0.00588 0.63618 D35 -1.44502 0.00052 -0.00095 0.01205 0.01112 -1.43390 D36 2.82803 0.00013 -0.00049 0.00567 0.00518 2.83321 D37 -2.96895 -0.00019 -0.01492 0.00345 -0.01158 -2.98053 D38 1.23892 0.00009 -0.01598 0.00966 -0.00634 1.23258 D39 -0.77122 -0.00031 -0.01552 0.00328 -0.01228 -0.78350 D40 -1.14045 -0.00009 -0.00002 -0.00837 -0.00850 -1.14896 D41 3.06741 0.00019 -0.00109 -0.00216 -0.00326 3.06415 D42 1.05728 -0.00021 -0.00062 -0.00854 -0.00921 1.04807 D43 -0.63992 -0.00055 -0.00431 -0.02454 -0.02874 -0.66866 D44 2.72253 -0.00012 -0.02655 0.06868 0.04198 2.76451 D45 2.97475 -0.00009 0.01163 -0.02229 -0.01063 2.96412 D46 0.05401 0.00034 -0.01062 0.07093 0.06009 0.11411 D47 1.16397 -0.00064 -0.00114 -0.01588 -0.01713 1.14684 D48 -1.75677 -0.00021 -0.02339 0.07734 0.05360 -1.70317 D49 -2.88419 0.00052 -0.01111 -0.01103 -0.02231 -2.90650 D50 1.15115 0.00011 -0.01198 -0.00632 -0.01811 1.13304 D51 -0.79372 -0.00051 -0.00901 -0.01346 -0.02308 -0.81680 D52 1.29713 0.00052 -0.00927 -0.01145 -0.02098 1.27616 D53 -0.95071 0.00011 -0.01014 -0.00675 -0.01678 -0.96749 D54 -2.89558 -0.00051 -0.00717 -0.01389 -0.02175 -2.91733 D55 -0.81642 0.00041 -0.00989 -0.01221 -0.02224 -0.83866 D56 -3.06426 0.00000 -0.01076 -0.00751 -0.01803 -3.08230 D57 1.27405 -0.00062 -0.00779 -0.01465 -0.02301 1.25104 D58 -0.02141 0.00026 0.00505 0.02072 0.02578 0.00437 D59 2.89968 -0.00026 0.02724 -0.07455 -0.04774 2.85194 D60 -2.92558 0.00053 -0.01850 0.08286 0.06472 -2.86085 D61 -0.00449 0.00001 0.00369 -0.01241 -0.00880 -0.01329 D62 -0.06264 0.00010 0.01210 0.00997 0.02191 -0.04073 D63 1.81921 0.00049 0.03744 -0.01511 0.02249 1.84170 D64 -1.85852 0.00140 0.01267 0.00401 0.01647 -1.84205 D65 -1.92009 0.00022 -0.01838 0.05316 0.03432 -1.88577 D66 -0.03824 0.00061 0.00696 0.02808 0.03490 -0.00334 D67 2.56722 0.00153 -0.01780 0.04720 0.02888 2.59609 D68 1.77156 0.00045 0.01859 -0.00629 0.01234 1.78390 D69 -2.62977 0.00084 0.04394 -0.03137 0.01292 -2.61685 D70 -0.02432 0.00176 0.01917 -0.01225 0.00690 -0.01742 D71 1.94165 -0.00446 -0.07042 0.01315 -0.05715 1.88450 D72 -1.41056 0.00710 0.14259 0.08853 0.22972 -1.18084 D73 -2.63663 -0.00488 -0.03528 -0.03885 -0.07395 -2.71058 D74 0.29434 0.00669 0.17774 0.03653 0.21293 0.50727 D75 -0.00137 -0.00459 -0.07148 0.01677 -0.05483 -0.05620 D76 2.92959 0.00698 0.14154 0.09215 0.23205 -3.12154 D77 -1.88622 0.00116 0.03889 0.00380 0.04343 -1.84279 D78 1.27157 -0.00206 0.02132 0.06471 0.08601 1.35757 D79 0.04196 0.00153 0.03918 0.00303 0.04286 0.08482 D80 -3.08344 -0.00169 0.02161 0.06393 0.08544 -2.99800 D81 2.68691 0.00212 0.01142 0.03394 0.04599 2.73290 D82 -0.43849 -0.00109 -0.00614 0.09485 0.08857 -0.34992 D83 -0.04348 -0.00457 -0.08658 0.00771 -0.07947 -0.12295 D84 3.08378 -0.00176 -0.07105 -0.04636 -0.11766 2.96612 D85 0.02858 0.00574 0.09854 -0.01478 0.08436 0.11294 D86 -2.93050 -0.00313 -0.08680 -0.07499 -0.16654 -3.09704 Item Value Threshold Converged? Maximum Force 0.037374 0.000450 NO RMS Force 0.003536 0.000300 NO Maximum Displacement 0.345262 0.001800 NO RMS Displacement 0.036857 0.001200 NO Predicted change in Energy=-3.846321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258346 -1.802172 0.107922 2 6 0 1.245405 -1.796878 -0.117530 3 6 0 0.221629 0.703412 0.014105 4 6 0 -0.847962 -0.363101 0.169996 5 1 0 -0.696582 -2.319516 -0.740129 6 1 0 -0.523321 -2.376227 0.982496 7 1 0 -1.533155 -0.233969 -0.662641 8 1 0 -1.425653 -0.206865 1.069273 9 6 0 1.793362 -0.809514 -0.913902 10 1 0 2.752036 -0.974630 -1.365550 11 6 0 1.268974 0.465724 -0.848496 12 1 0 1.825022 1.295718 -1.238469 13 1 0 -0.089361 1.714412 0.199982 14 1 0 1.733150 -2.751799 -0.052616 15 6 0 1.367586 0.335856 1.890673 16 1 0 1.895347 1.256183 1.793525 17 6 0 1.925220 -0.932859 1.794589 18 1 0 2.948181 -1.156646 1.609258 19 6 0 1.155755 -1.834724 2.675910 20 6 0 0.225639 0.261600 2.809681 21 8 0 0.093380 -1.081711 3.178885 22 8 0 1.348413 -2.942518 2.998329 23 8 0 -0.533880 1.089854 3.160469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520566 0.000000 3 C 2.552867 2.704976 0.000000 4 C 1.556414 2.553540 1.518478 0.000000 5 H 1.085765 2.105253 3.248087 2.163054 0.000000 6 H 1.079181 2.161965 3.313141 2.195045 1.732245 7 H 2.162907 3.234227 2.101412 1.086025 2.248414 8 H 2.198137 3.327340 2.157666 1.080201 2.875548 9 C 2.497799 1.381794 2.370757 2.889760 2.917212 10 H 3.452295 2.122164 3.335000 3.961294 3.754042 11 C 2.896687 2.377863 1.377501 2.491123 3.410677 12 H 3.968641 3.340151 2.119112 3.446781 4.435847 13 H 3.521846 3.769824 1.073959 2.211885 4.186299 14 H 2.212153 1.074237 3.771953 3.523857 2.561863 15 C 3.223821 2.931956 2.229310 2.891007 4.270001 16 H 4.102827 3.660019 2.504641 3.575426 5.091475 17 C 2.892838 2.205647 2.957994 3.264118 3.901469 18 H 3.598962 2.508215 3.665844 4.136651 4.489563 19 C 2.931775 2.795135 3.794724 3.529894 3.916056 20 C 3.434079 3.720997 2.830275 2.917328 4.484841 21 O 3.173892 3.564404 3.635787 3.233563 4.185077 22 O 3.498073 3.321397 4.844382 4.413266 4.306530 23 O 4.213998 4.716392 3.258794 3.339558 5.183140 6 7 8 9 10 6 H 0.000000 7 H 2.883663 0.000000 8 H 2.351141 1.735459 0.000000 9 C 3.379044 3.385277 3.828607 0.000000 10 H 4.266820 4.405169 4.896009 1.072522 0.000000 11 C 3.826426 2.894139 3.375090 1.380396 2.131064 12 H 4.891889 3.734819 4.260319 2.130340 2.455602 13 H 4.187359 2.573878 2.496527 3.339999 4.213713 14 H 2.510811 4.168974 4.208725 2.125538 2.433157 15 C 3.428660 3.906201 2.961660 3.059216 3.773203 16 H 4.438707 4.473023 3.700553 3.407003 3.961085 17 C 2.956038 4.299626 3.504498 2.714503 3.266779 18 H 3.732497 5.108348 4.508225 2.796505 2.986818 19 C 2.445439 4.575869 3.448895 3.787394 4.429590 20 C 3.295098 3.923769 2.444431 4.179727 5.034232 21 O 2.623016 4.256948 2.742860 4.440151 5.266100 22 O 2.808497 5.389098 4.347470 4.478084 4.988605 23 O 4.093579 4.167401 2.617220 5.062031 5.961894 11 12 13 14 15 11 C 0.000000 12 H 1.072454 0.000000 13 H 2.122170 2.430907 0.000000 14 H 3.346840 4.218659 4.830362 0.000000 15 C 2.744018 3.304862 2.623271 3.666555 0.000000 16 H 2.827975 3.033067 2.586199 4.415706 1.065350 17 C 3.061469 3.765108 3.689086 2.599539 1.389182 18 H 3.390040 3.922387 4.410861 2.604350 2.192039 19 C 4.210263 5.056673 4.502988 2.935859 2.317949 20 C 3.809524 4.473806 3.003401 4.421075 1.467696 21 O 4.471731 5.306955 4.089690 3.990068 2.300563 22 O 5.140086 6.011677 5.620048 3.081016 3.460492 23 O 4.439777 4.995743 3.058129 5.497421 2.407585 16 17 18 19 20 16 H 0.000000 17 C 2.189246 0.000000 18 H 2.638968 1.063427 0.000000 19 C 3.298379 1.477214 2.193246 0.000000 20 C 2.193102 2.312081 3.296160 2.297299 0.000000 21 O 3.260684 2.300885 3.258717 1.395942 1.399389 22 O 4.402247 2.412556 2.770941 1.169735 3.400380 23 O 2.792372 3.464703 4.424676 3.412157 1.177253 21 22 23 21 O 0.000000 22 O 2.251735 0.000000 23 O 2.260418 4.453014 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 0.898084 0.730846 1.479065 2 6 0 1.256251 1.405318 0.164180 3 6 0 1.446226 -1.288973 0.017216 4 6 0 1.020838 -0.818543 1.396896 5 1 0 1.606249 1.095538 2.216892 6 1 0 -0.079400 1.032478 1.822829 7 1 0 1.798018 -1.140718 2.083662 8 1 0 0.111108 -1.308315 1.712093 9 6 0 2.250557 0.848921 -0.617569 10 1 0 2.753584 1.463285 -1.338556 11 6 0 2.348951 -0.526044 -0.690269 12 1 0 2.918906 -0.982915 -1.475493 13 1 0 1.402058 -2.348166 -0.154671 14 1 0 1.079297 2.463789 0.116094 15 6 0 -0.353939 -0.667834 -1.141842 16 1 0 -0.059276 -1.249890 -1.984074 17 6 0 -0.418124 0.719139 -1.096973 18 1 0 -0.180526 1.384670 -1.891638 19 6 0 -1.501798 1.093405 -0.165447 20 6 0 -1.371986 -1.199372 -0.227961 21 8 0 -1.967790 -0.097078 0.395139 22 8 0 -1.983509 2.131784 0.075388 23 8 0 -1.648748 -2.308574 0.053108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2144609 0.9015057 0.6882104 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3475745953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.602039744 A.U. after 16 cycles Convg = 0.7327D-08 -V/T = 2.0016 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 -0.000040766 -0.001441485 0.000290266 2 6 0.001227268 0.000536754 0.007498731 3 6 -0.001569311 -0.000293508 0.009044009 4 6 -0.002227147 0.000756914 0.001075128 5 1 0.001104774 0.000316118 0.000489479 6 1 -0.000127473 0.000174034 0.000219542 7 1 0.000649691 0.000402877 0.000810086 8 1 0.000240908 0.000017168 -0.000795384 9 6 0.004412097 -0.001989325 0.000647140 10 1 -0.000312776 0.000670006 -0.002377677 11 6 0.005820088 0.003546886 0.002451725 12 1 0.000111422 -0.000555786 -0.002884028 13 1 -0.000345852 -0.000356994 0.001106682 14 1 -0.000065272 0.000069744 0.000791541 15 6 0.004438602 0.001794273 -0.013197451 16 1 0.000256998 -0.000567560 -0.000443404 17 6 -0.004088159 -0.001562846 -0.014492723 18 1 0.001280930 0.000793734 -0.000706412 19 6 -0.001580642 0.043369598 -0.000567671 20 6 0.009428662 -0.022835456 -0.010861978 21 8 -0.004442557 0.000520367 0.000694452 22 8 0.004009527 -0.043834434 0.008273673 23 8 -0.018181011 0.020468920 0.012934274 ------------------------------------------------------------------- Cartesian Forces: Max 0.043834434 RMS 0.009504450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044454177 RMS 0.004595551 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 DE= -1.60D-04 DEPred=-3.85D-03 R= 4.17D-02 Trust test= 4.17D-02 RLast= 3.81D-01 DXMaxT set to 2.88D-01 ITU= -1 -1 1 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00332 0.00498 0.00624 0.01053 Eigenvalues --- 0.01109 0.01695 0.01821 0.02250 0.02439 Eigenvalues --- 0.02931 0.02964 0.03198 0.03553 0.03983 Eigenvalues --- 0.04754 0.04870 0.05116 0.05679 0.06774 Eigenvalues --- 0.06888 0.07195 0.07816 0.08189 0.08319 Eigenvalues --- 0.08502 0.09644 0.10168 0.11052 0.12104 Eigenvalues --- 0.12317 0.14003 0.15266 0.15574 0.19185 Eigenvalues --- 0.19910 0.21505 0.23002 0.24831 0.25600 Eigenvalues --- 0.26822 0.27128 0.27584 0.28158 0.28257 Eigenvalues --- 0.28528 0.29560 0.29916 0.30870 0.31461 Eigenvalues --- 0.31495 0.31561 0.31564 0.31578 0.31582 Eigenvalues --- 0.31582 0.31587 0.31598 0.32137 0.90374 Eigenvalues --- 0.991981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38400280D-03 EMin= 2.49906840D-03 Quartic linear search produced a step of -0.48040. Iteration 1 RMS(Cart)= 0.01606924 RMS(Int)= 0.00050542 Iteration 2 RMS(Cart)= 0.00040587 RMS(Int)= 0.00023422 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00023422 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87345 0.00046 0.00133 -0.00123 0.00015 2.87360 R2 2.94120 0.00176 0.00136 0.00211 0.00362 2.94481 R3 2.05180 -0.00098 -0.00165 -0.00053 -0.00218 2.04962 R4 2.03936 0.00012 -0.00034 -0.00018 -0.00053 2.03883 R5 2.61121 0.00274 0.01207 -0.00417 0.00785 2.61906 R6 2.03001 -0.00004 -0.00019 -0.00014 -0.00033 2.02969 R7 4.16807 -0.00987 0.00000 0.00000 0.00000 4.16807 R8 2.86951 0.00032 0.00161 -0.00065 0.00102 2.87052 R9 2.60310 0.00574 0.01677 -0.00372 0.01292 2.61602 R10 2.02949 -0.00004 -0.00009 -0.00020 -0.00029 2.02920 R11 4.21279 -0.01043 0.00000 0.00000 0.00000 4.21279 R12 2.05229 -0.00098 -0.00157 -0.00071 -0.00227 2.05002 R13 2.04128 -0.00079 -0.00124 -0.00003 -0.00127 2.04001 R14 2.02677 0.00062 0.00067 0.00008 0.00075 2.02752 R15 2.60857 0.00263 -0.00082 0.00227 0.00126 2.60983 R16 2.02664 0.00068 0.00076 0.00015 0.00091 2.02756 R17 2.01322 -0.00032 0.00070 -0.00161 -0.00091 2.01231 R18 2.62517 -0.00033 0.00684 -0.00091 0.00591 2.63108 R19 2.77354 0.00952 0.02069 0.01538 0.03589 2.80943 R20 2.00959 0.00119 0.00348 -0.00108 0.00239 2.01198 R21 2.79153 0.00559 0.00593 0.00529 0.01135 2.80288 R22 2.63795 0.00232 0.00064 0.00054 0.00135 2.63929 R23 2.21048 0.04445 0.04010 0.00113 0.04123 2.25171 R24 2.64446 -0.00070 -0.00690 0.00402 -0.00291 2.64155 R25 2.22469 0.02998 0.02396 0.00194 0.02590 2.25059 A1 1.95771 0.00082 0.00354 0.00027 0.00379 1.96150 A2 1.85981 -0.00091 -0.00521 -0.00248 -0.00768 1.85213 A3 1.94424 0.00008 -0.00162 0.00216 0.00054 1.94479 A4 1.89526 0.00054 0.00312 -0.00343 -0.00032 1.89494 A5 1.94603 -0.00081 -0.00128 0.00212 0.00084 1.94688 A6 1.85503 0.00026 0.00129 0.00099 0.00228 1.85731 A7 2.07158 0.00104 0.00158 0.00150 0.00302 2.07460 A8 2.02302 -0.00027 -0.00323 0.00170 -0.00150 2.02152 A9 1.74938 -0.00115 -0.00331 -0.00177 -0.00515 1.74423 A10 2.08284 -0.00043 0.00179 0.00295 0.00468 2.08753 A11 1.66845 -0.00038 -0.00224 -0.00513 -0.00731 1.66114 A12 1.72733 0.00082 0.00538 -0.00581 -0.00041 1.72692 A13 2.06992 0.00080 0.00060 0.00328 0.00375 2.07366 A14 2.02578 -0.00049 -0.00164 -0.00019 -0.00177 2.02401 A15 1.73135 -0.00052 0.00033 -0.00417 -0.00386 1.72749 A16 2.08402 0.00012 -0.00056 0.00539 0.00479 2.08880 A17 1.67884 -0.00110 -0.00611 -0.00539 -0.01144 1.66740 A18 1.72984 0.00074 0.00927 -0.00813 0.00114 1.73098 A19 1.95894 -0.00046 0.00033 0.00135 0.00167 1.96060 A20 1.89481 0.00071 0.00339 -0.00238 0.00099 1.89580 A21 1.94930 -0.00003 0.00047 0.00074 0.00125 1.95055 A22 1.85687 -0.00017 -0.00151 -0.00298 -0.00448 1.85239 A23 1.93969 0.00016 -0.00131 0.00119 -0.00012 1.93957 A24 1.85840 -0.00017 -0.00144 0.00180 0.00035 1.85875 A25 2.07962 0.00204 0.00899 0.00214 0.01151 2.09113 A26 2.07392 -0.00096 -0.00207 0.00167 -0.00039 2.07353 A27 2.09640 -0.00094 0.00073 -0.00503 -0.00390 2.09249 A28 2.06907 -0.00065 0.00203 0.00146 0.00359 2.07266 A29 2.08103 0.00220 0.00850 0.00266 0.01177 2.09280 A30 2.09529 -0.00122 0.00050 -0.00423 -0.00311 2.09218 A31 1.60626 -0.00026 0.02602 -0.01997 0.00593 1.61220 A32 1.87412 0.00128 -0.00030 -0.00060 -0.00094 1.87318 A33 1.70668 -0.00123 0.01192 -0.01119 0.00068 1.70736 A34 2.19419 -0.00012 -0.00812 0.00725 -0.00034 2.19385 A35 2.07858 0.00089 -0.00513 0.00769 0.00341 2.08199 A36 1.88538 -0.00066 -0.00863 0.00227 -0.00603 1.87935 A37 1.86921 0.00108 0.00181 0.00217 0.00404 1.87324 A38 1.63381 -0.00070 0.02026 -0.01934 0.00082 1.63462 A39 1.68858 0.00035 -0.00292 0.00187 -0.00120 1.68737 A40 2.20233 0.00010 -0.01582 0.00650 -0.00927 2.19306 A41 1.88306 -0.00099 -0.00133 -0.00126 -0.00233 1.88073 A42 2.06754 0.00057 0.00615 0.00395 0.01029 2.07783 A43 1.85673 0.00174 0.00451 0.00245 0.00669 1.86342 A44 2.28742 -0.00025 0.00256 -0.00143 -0.00017 2.28725 A45 2.13755 -0.00131 -0.00640 0.00208 -0.00563 2.13192 A46 1.86221 0.00066 0.00387 -0.00445 -0.00040 1.86181 A47 2.28227 0.00201 0.00487 0.00215 0.00680 2.28908 A48 2.13621 -0.00253 -0.01160 0.00766 -0.00419 2.13202 A49 1.92925 -0.00090 -0.00440 0.00319 -0.00030 1.92894 D1 -0.60401 -0.00006 0.00659 0.00350 0.01010 -0.59390 D2 3.01790 -0.00066 0.00582 -0.01032 -0.00448 3.01342 D3 1.18014 -0.00088 0.00244 -0.00316 -0.00069 1.17945 D4 1.46779 0.00048 0.00908 -0.00208 0.00701 1.47479 D5 -1.19349 -0.00011 0.00831 -0.01590 -0.00758 -1.20107 D6 -3.03125 -0.00034 0.00494 -0.00874 -0.00379 -3.03504 D7 -2.79931 0.00031 0.00682 -0.00122 0.00560 -2.79372 D8 0.82259 -0.00028 0.00605 -0.01504 -0.00899 0.81360 D9 -1.01517 -0.00051 0.00267 -0.00788 -0.00520 -1.02037 D10 -0.01680 -0.00023 -0.00589 0.00382 -0.00208 -0.01888 D11 2.03077 -0.00027 -0.00539 -0.00056 -0.00597 2.02480 D12 -2.20859 -0.00006 -0.00478 0.00060 -0.00420 -2.21279 D13 -2.06756 0.00006 -0.00356 0.00890 0.00535 -2.06221 D14 -0.01999 0.00002 -0.00306 0.00451 0.00146 -0.01853 D15 2.02383 0.00023 -0.00244 0.00567 0.00323 2.02706 D16 2.17753 -0.00012 -0.00630 0.00857 0.00228 2.17981 D17 -2.05808 -0.00016 -0.00580 0.00419 -0.00162 -2.05970 D18 -0.01426 0.00005 -0.00519 0.00534 0.00016 -0.01411 D19 -2.76352 0.00010 0.03517 -0.00904 0.02605 -2.73747 D20 0.65174 -0.00033 -0.00096 -0.00335 -0.00431 0.64743 D21 -0.11889 0.00078 0.03458 0.00489 0.03946 -0.07943 D22 -2.98681 0.00035 -0.00154 0.01058 0.00910 -2.97771 D23 1.68886 0.00141 0.03997 -0.00430 0.03565 1.72451 D24 -1.17906 0.00099 0.00385 0.00138 0.00529 -1.17376 D25 -1.06434 0.00020 0.00287 0.00184 0.00464 -1.05969 D26 2.95575 0.00005 0.01024 0.00270 0.01310 2.96885 D27 0.87479 -0.00047 0.00078 0.00173 0.00267 0.87747 D28 1.03919 0.00093 0.00322 0.00165 0.00476 1.04395 D29 -1.22391 0.00077 0.01059 0.00250 0.01323 -1.21069 D30 2.97832 0.00026 0.00113 0.00153 0.00279 2.98111 D31 -3.13352 0.00057 0.00565 0.00224 0.00776 -3.12576 D32 0.88656 0.00041 0.01302 0.00309 0.01622 0.90278 D33 -1.19439 -0.00010 0.00356 0.00212 0.00579 -1.18860 D34 0.63618 -0.00033 -0.00273 -0.01163 -0.01440 0.62179 D35 -1.43390 -0.00083 -0.00610 -0.00762 -0.01373 -1.44763 D36 2.83321 -0.00060 -0.00287 -0.00866 -0.01155 2.82166 D37 -2.98053 0.00062 -0.00630 0.00796 0.00160 -2.97893 D38 1.23258 0.00012 -0.00967 0.01196 0.00227 1.23485 D39 -0.78350 0.00035 -0.00644 0.01092 0.00445 -0.77905 D40 -1.14896 0.00104 0.00407 -0.00376 0.00028 -1.14868 D41 3.06415 0.00054 0.00070 0.00024 0.00095 3.06510 D42 1.04807 0.00077 0.00393 -0.00080 0.00313 1.05120 D43 -0.66866 0.00075 0.01038 0.01227 0.02264 -0.64603 D44 2.76451 -0.00028 -0.04129 0.01340 -0.02782 2.73669 D45 2.96412 -0.00007 0.01436 -0.00643 0.00785 2.97197 D46 0.11411 -0.00111 -0.03731 -0.00529 -0.04261 0.07150 D47 1.14684 -0.00030 0.00732 0.00504 0.01230 1.15914 D48 -1.70317 -0.00133 -0.04435 0.00618 -0.03816 -1.74133 D49 -2.90650 -0.00014 0.00188 0.00124 0.00318 -2.90332 D50 1.13304 -0.00028 -0.00083 0.00208 0.00128 1.13433 D51 -0.81680 0.00057 0.00392 0.00417 0.00780 -0.80900 D52 1.27616 -0.00059 0.00270 0.00010 0.00294 1.27909 D53 -0.96749 -0.00072 -0.00001 0.00095 0.00104 -0.96645 D54 -2.91733 0.00013 0.00475 0.00304 0.00756 -2.90977 D55 -0.83866 -0.00059 0.00281 -0.00230 0.00060 -0.83806 D56 -3.08230 -0.00073 0.00011 -0.00145 -0.00130 -3.08360 D57 1.25104 0.00012 0.00486 0.00064 0.00522 1.25626 D58 0.00437 -0.00047 -0.00837 -0.00445 -0.01282 -0.00845 D59 2.85194 0.00116 0.04460 -0.00440 0.04017 2.89211 D60 -2.86085 -0.00137 -0.04581 0.00013 -0.04568 -2.90653 D61 -0.01329 0.00026 0.00716 0.00018 0.00731 -0.00598 D62 -0.04073 0.00033 -0.00090 -0.00202 -0.00291 -0.04364 D63 1.84170 0.00037 0.01898 -0.02279 -0.00351 1.83819 D64 -1.84205 -0.00011 0.00217 -0.00451 -0.00227 -1.84432 D65 -1.88577 -0.00034 -0.03111 0.02141 -0.00989 -1.89566 D66 -0.00334 -0.00029 -0.01123 0.00064 -0.01049 -0.01383 D67 2.59609 -0.00077 -0.02804 0.01893 -0.00925 2.58684 D68 1.78390 -0.00080 0.00886 -0.01397 -0.00498 1.77892 D69 -2.61685 -0.00076 0.02875 -0.03474 -0.00558 -2.62243 D70 -0.01742 -0.00124 0.01194 -0.01646 -0.00434 -0.02176 D71 1.88450 0.00116 -0.02857 0.02026 -0.00812 1.87638 D72 -1.18084 -0.00083 0.00308 -0.06170 -0.05878 -1.23962 D73 -2.71058 0.00033 0.00746 -0.00784 -0.00012 -2.71070 D74 0.50727 -0.00166 0.03910 -0.08980 -0.05078 0.45649 D75 -0.05620 0.00045 -0.03052 0.02479 -0.00573 -0.06193 D76 -3.12154 -0.00154 0.00112 -0.05717 -0.05639 3.10526 D77 -1.84279 0.00054 0.01008 -0.00033 0.00985 -1.83294 D78 1.35757 -0.00300 -0.02436 -0.06178 -0.08621 1.27136 D79 0.08482 0.00159 0.01058 0.00244 0.01317 0.09799 D80 -2.99800 -0.00195 -0.02386 -0.05902 -0.08290 -3.08090 D81 2.73290 0.00104 -0.01301 0.02017 0.00759 2.74049 D82 -0.34992 -0.00251 -0.04744 -0.04129 -0.08848 -0.43839 D83 -0.12295 -0.00134 -0.03069 0.01326 -0.01758 -0.14053 D84 2.96612 0.00186 0.00000 0.06803 0.06816 3.03428 D85 0.11294 0.00049 0.03786 -0.02367 0.01432 0.12725 D86 -3.09704 0.00250 0.01096 0.04960 0.05994 -3.03710 Item Value Threshold Converged? Maximum Force 0.044454 0.000450 NO RMS Force 0.004478 0.000300 NO Maximum Displacement 0.106166 0.001800 NO RMS Displacement 0.016109 0.001200 NO Predicted change in Energy=-2.549725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252494 -1.803142 0.116845 2 6 0 1.250484 -1.802174 -0.114276 3 6 0 0.220599 0.706702 0.008613 4 6 0 -0.845349 -0.363059 0.172239 5 1 0 -0.687040 -2.323273 -0.729923 6 1 0 -0.516119 -2.374184 0.993454 7 1 0 -1.528792 -0.237534 -0.660820 8 1 0 -1.423266 -0.202475 1.069793 9 6 0 1.804217 -0.812809 -0.911389 10 1 0 2.749642 -0.980443 -1.390164 11 6 0 1.283374 0.464537 -0.844766 12 1 0 1.828339 1.286582 -1.267201 13 1 0 -0.094877 1.716671 0.191635 14 1 0 1.735880 -2.757426 -0.040119 15 6 0 1.366393 0.346225 1.886654 16 1 0 1.893210 1.267030 1.794301 17 6 0 1.928181 -0.924207 1.792233 18 1 0 2.954330 -1.136556 1.603825 19 6 0 1.157366 -1.826938 2.681534 20 6 0 0.209406 0.260298 2.816299 21 8 0 0.081792 -1.084826 3.174539 22 8 0 1.313684 -2.975913 2.955801 23 8 0 -0.538120 1.096544 3.216649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520645 0.000000 3 C 2.556335 2.714816 0.000000 4 C 1.558327 2.558449 1.519016 0.000000 5 H 1.084612 2.098705 3.248075 2.163654 0.000000 6 H 1.078902 2.162210 3.317306 2.197136 1.732580 7 H 2.164446 3.235921 2.097639 1.084821 2.250251 8 H 2.200217 3.333167 2.157545 1.079527 2.877289 9 C 2.503614 1.385948 2.379740 2.897710 2.919039 10 H 3.458429 2.133215 3.346504 3.968152 3.748318 11 C 2.902750 2.381739 1.384337 2.500136 3.415788 12 H 3.973895 3.347173 2.132789 3.455707 4.432477 13 H 3.524134 3.779663 1.073806 2.211077 4.185818 14 H 2.211092 1.074064 3.781353 3.527157 2.556337 15 C 3.220683 2.938159 2.229310 2.886885 4.264890 16 H 4.104127 3.670937 2.510035 3.576029 5.091136 17 C 2.887004 2.205647 2.959222 3.260634 3.893332 18 H 3.597105 2.509584 3.662729 4.133436 4.484891 19 C 2.926756 2.797470 3.800180 3.528508 3.909759 20 C 3.429021 3.731743 2.842974 2.914126 4.478185 21 O 3.158673 3.563248 3.640319 3.224025 4.167694 22 O 3.447894 3.287405 4.841736 4.385960 4.244219 23 O 4.254238 4.764109 3.319507 3.390172 5.224247 6 7 8 9 10 6 H 0.000000 7 H 2.885723 0.000000 8 H 2.354796 1.734182 0.000000 9 C 3.383826 3.391559 3.835914 0.000000 10 H 4.276604 4.403277 4.906097 1.072919 0.000000 11 C 3.830870 2.904310 3.381766 1.381061 2.129640 12 H 4.899822 3.736436 4.272209 2.129466 2.450168 13 H 4.189923 2.569379 2.493772 3.349849 4.227032 14 H 2.507320 4.170517 4.211875 2.131975 2.451123 15 C 3.426701 3.900319 2.958130 3.060081 3.796178 16 H 4.438993 4.472295 3.699104 3.413855 3.990667 17 C 2.952132 4.294141 3.503572 2.708754 3.287189 18 H 3.734741 5.102473 4.507887 2.784578 3.005036 19 C 2.439189 4.573071 3.449095 3.788927 4.453159 20 C 3.284759 3.919122 2.435171 4.194119 5.068192 21 O 2.603281 4.245216 2.733807 4.442470 5.288178 22 O 2.749739 5.353348 4.328959 4.458117 4.993125 23 O 4.121775 4.218526 2.660813 5.115942 6.028763 11 12 13 14 15 11 C 0.000000 12 H 1.072938 0.000000 13 H 2.131089 2.451925 0.000000 14 H 3.351607 4.227089 4.839724 0.000000 15 C 2.735242 3.323322 2.624218 3.671734 0.000000 16 H 2.824990 3.062251 2.592914 4.425618 1.064869 17 C 3.049287 3.775936 3.691736 2.599074 1.392307 18 H 3.369153 3.922021 4.408270 2.610439 2.190931 19 C 4.207319 5.073137 4.508312 2.933919 2.323395 20 C 3.820800 4.511006 3.017030 4.426726 1.486687 21 O 4.472039 5.329451 4.096011 3.983419 2.314466 22 O 5.126591 6.022249 5.625390 3.033402 3.490338 23 O 4.495817 5.073574 3.119573 5.534501 2.441113 16 17 18 19 20 16 H 0.000000 17 C 2.191516 0.000000 18 H 2.634289 1.064693 0.000000 19 C 3.301710 1.483219 2.206165 0.000000 20 C 2.212055 2.325070 3.309970 2.296376 0.000000 21 O 3.273762 2.312081 3.274338 1.396654 1.397847 22 O 4.437060 2.437417 2.811191 1.191554 3.422273 23 O 2.821969 3.492139 4.448049 3.421661 1.190959 21 22 23 21 O 0.000000 22 O 2.267513 0.000000 23 O 2.268135 4.481308 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 0.895956 0.727315 1.470995 2 6 0 1.288250 1.381996 0.155754 3 6 0 1.421263 -1.327235 0.043506 4 6 0 0.987007 -0.827175 1.410536 5 1 0 1.604718 1.086411 2.209297 6 1 0 -0.078304 1.054723 1.799096 7 1 0 1.749386 -1.156914 2.108310 8 1 0 0.064644 -1.294428 1.720857 9 6 0 2.277355 0.792985 -0.615991 10 1 0 2.827294 1.385558 -1.321384 11 6 0 2.341473 -0.585240 -0.676943 12 1 0 2.936787 -1.059612 -1.433097 13 1 0 1.354384 -2.387569 -0.112313 14 1 0 1.128930 2.442448 0.095143 15 6 0 -0.352106 -0.680959 -1.142796 16 1 0 -0.068862 -1.280794 -1.975812 17 6 0 -0.383390 0.710758 -1.117014 18 1 0 -0.116606 1.352544 -1.923555 19 6 0 -1.474284 1.121822 -0.200000 20 6 0 -1.405606 -1.173466 -0.216613 21 8 0 -1.968494 -0.045218 0.386869 22 8 0 -1.894777 2.200485 0.081912 23 8 0 -1.758964 -2.278664 0.051827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2052418 0.8994029 0.6847581 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9940424546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604358537 A.U. after 14 cycles Convg = 0.6955D-08 -V/T = 2.0021 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 0.000033118 -0.000239970 -0.000403835 2 6 0.003370973 0.004658635 0.009413104 3 6 0.005648998 -0.002252413 0.010153738 4 6 -0.000374421 0.000291295 -0.000325670 5 1 0.000002820 -0.000036253 0.000045016 6 1 0.000073621 0.000046058 -0.000005807 7 1 -0.000191715 -0.000075742 0.000151036 8 1 -0.000024229 -0.000068637 -0.000394038 9 6 0.000676747 -0.001421638 0.000118370 10 1 -0.000085082 0.000014576 -0.000417667 11 6 0.000063387 0.001339520 0.000698224 12 1 -0.000128273 -0.000078772 -0.000510111 13 1 -0.000026425 -0.000017836 0.000137976 14 1 -0.000023114 0.000058393 0.000210507 15 6 -0.006823834 -0.000092728 -0.008398938 16 1 -0.000168646 -0.000084131 0.000089105 17 6 -0.005470522 -0.002509344 -0.008216263 18 1 0.000082680 0.000155172 0.000266914 19 6 -0.001141138 0.000891939 -0.001239029 20 6 0.004184948 -0.001966864 -0.001777073 21 8 0.000710593 0.000709419 -0.000163727 22 8 0.000128970 0.000516408 0.000345742 23 8 -0.000519455 0.000162913 0.000222428 ------------------------------------------------------------------- Cartesian Forces: Max 0.010153738 RMS 0.002742066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010836011 RMS 0.001282349 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 Update second derivatives using D2CorX and points 8 10 9 11 12 DE= -2.32D-03 DEPred=-2.55D-03 R= 9.09D-01 SS= 1.41D+00 RLast= 2.46D-01 DXNew= 4.8412D-01 7.3781D-01 Trust test= 9.09D-01 RLast= 2.46D-01 DXMaxT set to 4.84D-01 ITU= 1 -1 -1 1 -1 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00328 0.00483 0.00621 0.00993 Eigenvalues --- 0.01073 0.01772 0.01779 0.02232 0.02447 Eigenvalues --- 0.02948 0.03024 0.03535 0.03821 0.04630 Eigenvalues --- 0.04834 0.04997 0.05241 0.05680 0.06797 Eigenvalues --- 0.06926 0.07221 0.07825 0.08205 0.08344 Eigenvalues --- 0.08546 0.09723 0.10208 0.11137 0.12133 Eigenvalues --- 0.12336 0.14171 0.15425 0.15658 0.19858 Eigenvalues --- 0.20911 0.21860 0.23676 0.24899 0.25623 Eigenvalues --- 0.26867 0.27132 0.27621 0.28218 0.28503 Eigenvalues --- 0.29075 0.29624 0.29948 0.31282 0.31461 Eigenvalues --- 0.31506 0.31565 0.31565 0.31579 0.31582 Eigenvalues --- 0.31582 0.31590 0.31609 0.32156 0.87586 Eigenvalues --- 1.001551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73117016D-04 EMin= 2.54015376D-03 Quartic linear search produced a step of -0.03705. Iteration 1 RMS(Cart)= 0.01136833 RMS(Int)= 0.00005689 Iteration 2 RMS(Cart)= 0.00007116 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001656 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87360 -0.00015 -0.00001 -0.00029 -0.00030 2.87331 R2 2.94481 -0.00025 -0.00013 0.00070 0.00056 2.94537 R3 2.04962 -0.00002 0.00008 -0.00013 -0.00005 2.04957 R4 2.03883 -0.00005 0.00002 -0.00006 -0.00004 2.03879 R5 2.61906 -0.00053 -0.00029 -0.00004 -0.00033 2.61873 R6 2.02969 -0.00005 0.00001 -0.00011 -0.00009 2.02959 R7 4.16807 -0.01051 0.00000 0.00000 0.00000 4.16807 R8 2.87052 0.00005 -0.00004 0.00079 0.00075 2.87128 R9 2.61602 -0.00007 -0.00048 0.00108 0.00061 2.61663 R10 2.02920 0.00001 0.00001 0.00006 0.00007 2.02927 R11 4.21279 -0.01084 0.00000 0.00000 0.00000 4.21278 R12 2.05002 0.00000 0.00008 -0.00010 -0.00002 2.05000 R13 2.04001 -0.00032 0.00005 -0.00085 -0.00080 2.03921 R14 2.02752 0.00011 -0.00003 0.00037 0.00035 2.02787 R15 2.60983 0.00040 -0.00005 0.00420 0.00417 2.61400 R16 2.02756 0.00008 -0.00003 0.00029 0.00026 2.02782 R17 2.01231 -0.00016 0.00003 -0.00052 -0.00049 2.01182 R18 2.63108 -0.00156 -0.00022 -0.00803 -0.00828 2.62280 R19 2.80943 -0.00327 -0.00133 -0.01210 -0.01343 2.79600 R20 2.01198 0.00000 -0.00009 0.00003 -0.00006 2.01192 R21 2.80288 -0.00109 -0.00042 -0.00265 -0.00308 2.79979 R22 2.63929 -0.00168 -0.00005 -0.00506 -0.00510 2.63419 R23 2.25171 -0.00040 -0.00153 -0.00033 -0.00186 2.24986 R24 2.64155 -0.00158 0.00011 -0.00371 -0.00358 2.63797 R25 2.25059 0.00052 -0.00096 0.00435 0.00339 2.25398 A1 1.96150 -0.00007 -0.00014 -0.00023 -0.00037 1.96113 A2 1.85213 -0.00002 0.00028 0.00058 0.00087 1.85300 A3 1.94479 0.00004 -0.00002 -0.00082 -0.00084 1.94395 A4 1.89494 0.00039 0.00001 0.00084 0.00086 1.89580 A5 1.94688 -0.00030 -0.00003 -0.00046 -0.00050 1.94637 A6 1.85731 -0.00001 -0.00008 0.00023 0.00015 1.85746 A7 2.07460 0.00054 -0.00011 -0.00113 -0.00124 2.07336 A8 2.02152 -0.00028 0.00006 -0.00097 -0.00093 2.02059 A9 1.74423 -0.00017 0.00019 0.00079 0.00099 1.74522 A10 2.08753 -0.00025 -0.00017 0.00076 0.00059 2.08811 A11 1.66114 -0.00032 0.00027 0.00325 0.00350 1.66465 A12 1.72692 0.00047 0.00002 -0.00119 -0.00116 1.72575 A13 2.07366 0.00044 -0.00014 -0.00143 -0.00156 2.07210 A14 2.02401 -0.00024 0.00007 -0.00065 -0.00059 2.02341 A15 1.72749 0.00010 0.00014 0.00622 0.00635 1.73384 A16 2.08880 -0.00022 -0.00018 0.00053 0.00035 2.08916 A17 1.66740 -0.00042 0.00042 -0.00193 -0.00151 1.66589 A18 1.73098 0.00039 -0.00004 -0.00083 -0.00085 1.73013 A19 1.96060 -0.00048 -0.00006 -0.00054 -0.00061 1.95999 A20 1.89580 0.00039 -0.00004 -0.00019 -0.00021 1.89559 A21 1.95055 -0.00013 -0.00005 0.00029 0.00024 1.95079 A22 1.85239 0.00029 0.00017 0.00106 0.00123 1.85362 A23 1.93957 0.00018 0.00000 0.00097 0.00098 1.94055 A24 1.85875 -0.00020 -0.00001 -0.00165 -0.00167 1.85709 A25 2.09113 0.00046 -0.00043 0.00337 0.00293 2.09406 A26 2.07353 -0.00053 0.00001 -0.00159 -0.00158 2.07195 A27 2.09249 0.00003 0.00014 0.00082 0.00095 2.09345 A28 2.07266 -0.00028 -0.00013 -0.00099 -0.00113 2.07153 A29 2.09280 0.00036 -0.00044 0.00377 0.00331 2.09611 A30 2.09218 -0.00009 0.00012 0.00101 0.00110 2.09328 A31 1.61220 -0.00027 -0.00022 -0.00005 -0.00026 1.61194 A32 1.87318 0.00072 0.00003 0.00009 0.00008 1.87326 A33 1.70736 -0.00012 -0.00003 0.00192 0.00194 1.70930 A34 2.19385 0.00014 0.00001 -0.00016 -0.00013 2.19372 A35 2.08199 -0.00003 -0.00013 -0.00099 -0.00111 2.08089 A36 1.87935 -0.00028 0.00022 0.00016 0.00035 1.87970 A37 1.87324 0.00084 -0.00015 0.00211 0.00192 1.87516 A38 1.63462 -0.00034 -0.00003 -0.00008 -0.00010 1.63452 A39 1.68737 -0.00032 0.00004 0.00040 0.00048 1.68785 A40 2.19306 -0.00014 0.00034 -0.00150 -0.00115 2.19191 A41 1.88073 -0.00004 0.00009 0.00019 0.00024 1.88097 A42 2.07783 0.00008 -0.00038 0.00007 -0.00029 2.07754 A43 1.86342 -0.00002 -0.00025 -0.00002 -0.00028 1.86314 A44 2.28725 0.00014 0.00001 0.00026 0.00034 2.28759 A45 2.13192 -0.00010 0.00021 -0.00018 0.00010 2.13202 A46 1.86181 0.00104 0.00001 0.00308 0.00308 1.86489 A47 2.28908 -0.00023 -0.00025 0.00009 -0.00014 2.28894 A48 2.13202 -0.00081 0.00016 -0.00317 -0.00298 2.12904 A49 1.92894 -0.00071 0.00001 -0.00328 -0.00330 1.92565 D1 -0.59390 -0.00045 -0.00037 -0.00703 -0.00741 -0.60131 D2 3.01342 -0.00041 0.00017 -0.00430 -0.00414 3.00928 D3 1.17945 -0.00077 0.00003 -0.00305 -0.00306 1.17639 D4 1.47479 -0.00003 -0.00026 -0.00577 -0.00603 1.46877 D5 -1.20107 0.00002 0.00028 -0.00304 -0.00276 -1.20383 D6 -3.03504 -0.00035 0.00014 -0.00179 -0.00167 -3.03671 D7 -2.79372 -0.00003 -0.00021 -0.00558 -0.00578 -2.79950 D8 0.81360 0.00001 0.00033 -0.00285 -0.00251 0.81109 D9 -1.02037 -0.00035 0.00019 -0.00160 -0.00143 -1.02180 D10 -0.01888 -0.00009 0.00008 0.00252 0.00259 -0.01628 D11 2.02480 0.00023 0.00022 0.00338 0.00361 2.02841 D12 -2.21279 0.00015 0.00016 0.00141 0.00157 -2.21122 D13 -2.06221 -0.00027 -0.00020 0.00140 0.00119 -2.06102 D14 -0.01853 0.00005 -0.00005 0.00227 0.00221 -0.01632 D15 2.02706 -0.00003 -0.00012 0.00030 0.00018 2.02724 D16 2.17981 -0.00032 -0.00008 0.00087 0.00078 2.18059 D17 -2.05970 0.00000 0.00006 0.00173 0.00179 -2.05791 D18 -0.01411 -0.00008 -0.00001 -0.00024 -0.00024 -0.01435 D19 -2.73747 0.00020 -0.00097 0.01707 0.01610 -2.72137 D20 0.64743 0.00041 0.00016 0.00500 0.00516 0.65260 D21 -0.07943 0.00015 -0.00146 0.01374 0.01228 -0.06716 D22 -2.97771 0.00037 -0.00034 0.00167 0.00133 -2.97638 D23 1.72451 0.00046 -0.00132 0.01449 0.01317 1.73769 D24 -1.17376 0.00067 -0.00020 0.00242 0.00223 -1.17154 D25 -1.05969 -0.00018 -0.00017 -0.01145 -0.01162 -1.07131 D26 2.96885 -0.00015 -0.00049 -0.01046 -0.01095 2.95790 D27 0.87747 -0.00013 -0.00010 -0.01058 -0.01071 0.86676 D28 1.04395 0.00027 -0.00018 -0.01162 -0.01179 1.03216 D29 -1.21069 0.00029 -0.00049 -0.01063 -0.01113 -1.22182 D30 2.98111 0.00031 -0.00010 -0.01075 -0.01088 2.97023 D31 -3.12576 0.00003 -0.00029 -0.01030 -0.01058 -3.13634 D32 0.90278 0.00006 -0.00060 -0.00932 -0.00992 0.89286 D33 -1.18860 0.00007 -0.00021 -0.00943 -0.00967 -1.19827 D34 0.62179 0.00044 0.00053 0.00298 0.00352 0.62531 D35 -1.44763 0.00005 0.00051 0.00285 0.00335 -1.44428 D36 2.82166 0.00003 0.00043 0.00372 0.00414 2.82581 D37 -2.97893 0.00032 -0.00006 -0.00031 -0.00036 -2.97928 D38 1.23485 -0.00006 -0.00008 -0.00045 -0.00053 1.23432 D39 -0.77905 -0.00008 -0.00016 0.00043 0.00026 -0.77879 D40 -1.14868 0.00075 -0.00001 0.00195 0.00196 -1.14672 D41 3.06510 0.00037 -0.00004 0.00181 0.00179 3.06688 D42 1.05120 0.00035 -0.00012 0.00268 0.00258 1.05378 D43 -0.64603 -0.00039 -0.00084 -0.00505 -0.00589 -0.65192 D44 2.73669 -0.00031 0.00103 -0.02279 -0.02175 2.71493 D45 2.97197 -0.00027 -0.00029 -0.00129 -0.00159 2.97038 D46 0.07150 -0.00020 0.00158 -0.01903 -0.01745 0.05405 D47 1.15914 -0.00042 -0.00046 0.00073 0.00025 1.15940 D48 -1.74133 -0.00034 0.00141 -0.01700 -0.01561 -1.75694 D49 -2.90332 0.00016 -0.00012 -0.01430 -0.01442 -2.91773 D50 1.13433 -0.00009 -0.00005 -0.01413 -0.01418 1.12014 D51 -0.80900 0.00007 -0.00029 -0.01507 -0.01534 -0.82434 D52 1.27909 -0.00021 -0.00011 -0.01363 -0.01374 1.26535 D53 -0.96645 -0.00046 -0.00004 -0.01346 -0.01351 -0.97995 D54 -2.90977 -0.00030 -0.00028 -0.01441 -0.01467 -2.92444 D55 -0.83806 0.00004 -0.00002 -0.01353 -0.01355 -0.85161 D56 -3.08360 -0.00021 0.00005 -0.01336 -0.01332 -3.09692 D57 1.25626 -0.00005 -0.00019 -0.01430 -0.01448 1.24178 D58 -0.00845 -0.00006 0.00048 0.00116 0.00163 -0.00682 D59 2.89211 -0.00007 -0.00149 0.01927 0.01778 2.90988 D60 -2.90653 0.00010 0.00169 -0.01129 -0.00959 -2.91613 D61 -0.00598 0.00008 -0.00027 0.00683 0.00656 0.00058 D62 -0.04364 0.00015 0.00011 0.01427 0.01438 -0.02926 D63 1.83819 0.00034 0.00013 0.01512 0.01523 1.85343 D64 -1.84432 0.00019 0.00008 0.01290 0.01297 -1.83135 D65 -1.89566 -0.00016 0.00037 0.01435 0.01473 -1.88093 D66 -0.01383 0.00002 0.00039 0.01519 0.01558 0.00176 D67 2.58684 -0.00012 0.00034 0.01298 0.01332 2.60017 D68 1.77892 0.00020 0.00018 0.01654 0.01673 1.79565 D69 -2.62243 0.00038 0.00021 0.01738 0.01759 -2.60484 D70 -0.02176 0.00024 0.00016 0.01517 0.01533 -0.00644 D71 1.87638 0.00037 0.00030 -0.01263 -0.01237 1.86401 D72 -1.23962 0.00045 0.00218 -0.01265 -0.01050 -1.25012 D73 -2.71070 -0.00002 0.00000 -0.01177 -0.01178 -2.72248 D74 0.45649 0.00006 0.00188 -0.01179 -0.00991 0.44658 D75 -0.06193 -0.00029 0.00021 -0.01353 -0.01332 -0.07525 D76 3.10526 -0.00021 0.00209 -0.01355 -0.01145 3.09381 D77 -1.83294 -0.00089 -0.00037 -0.01401 -0.01434 -1.84728 D78 1.27136 -0.00032 0.00319 -0.01203 -0.00881 1.26255 D79 0.09799 -0.00012 -0.00049 -0.01154 -0.01203 0.08596 D80 -3.08090 0.00045 0.00307 -0.00956 -0.00649 -3.08739 D81 2.74049 -0.00033 -0.00028 -0.01416 -0.01444 2.72605 D82 -0.43839 0.00024 0.00328 -0.01218 -0.00891 -0.44730 D83 -0.14053 0.00004 0.00065 0.00334 0.00401 -0.13652 D84 3.03428 -0.00048 -0.00253 0.00157 -0.00093 3.03335 D85 0.12725 0.00019 -0.00053 0.00611 0.00556 0.13282 D86 -3.03710 0.00013 -0.00222 0.00617 0.00394 -3.03316 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.055662 0.001800 NO RMS Displacement 0.011368 0.001200 NO Predicted change in Energy=-9.172997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247562 -1.809214 0.109442 2 6 0 1.256336 -1.800654 -0.114388 3 6 0 0.216882 0.702845 0.014750 4 6 0 -0.846237 -0.371454 0.170568 5 1 0 -0.676612 -2.327128 -0.741445 6 1 0 -0.512009 -2.385452 0.982373 7 1 0 -1.528878 -0.244984 -0.662992 8 1 0 -1.427601 -0.217723 1.066585 9 6 0 1.807087 -0.808879 -0.910267 10 1 0 2.748453 -0.973961 -1.398248 11 6 0 1.279737 0.468050 -0.841109 12 1 0 1.812533 1.291734 -1.276035 13 1 0 -0.103021 1.710730 0.201744 14 1 0 1.745017 -2.754119 -0.039527 15 6 0 1.370667 0.344606 1.888321 16 1 0 1.902217 1.261595 1.788418 17 6 0 1.922869 -0.925484 1.797336 18 1 0 2.949348 -1.143363 1.617411 19 6 0 1.141371 -1.822677 2.680176 20 6 0 0.225642 0.271407 2.822513 21 8 0 0.078603 -1.070488 3.178020 22 8 0 1.284662 -2.973307 2.950325 23 8 0 -0.508664 1.117548 3.231786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520488 0.000000 3 C 2.556387 2.713788 0.000000 4 C 1.558622 2.558247 1.519414 0.000000 5 H 1.084586 2.099205 3.248214 2.164532 0.000000 6 H 1.078883 2.161462 3.317401 2.197026 1.732640 7 H 2.164542 3.237050 2.098903 1.084812 2.251185 8 H 2.200331 3.332250 2.158270 1.079104 2.877941 9 C 2.502411 1.385774 2.381117 2.898218 2.915877 10 H 3.456427 2.134979 3.349193 3.968122 3.740792 11 C 2.902089 2.382370 1.384661 2.499604 3.413246 12 H 3.972331 3.349872 2.135186 3.453680 4.424679 13 H 3.524120 3.778573 1.073843 2.211070 4.186037 14 H 2.210297 1.074015 3.780045 3.526447 2.557205 15 C 3.228315 2.937015 2.229310 2.894491 4.271438 16 H 4.107357 3.662677 2.509672 3.583055 5.092101 17 C 2.888034 2.205647 2.956258 3.259029 3.894524 18 H 3.596882 2.509471 3.666520 4.134689 4.484761 19 C 2.921984 2.797014 3.786480 3.514934 3.907303 20 C 3.451617 3.739139 2.840730 2.931724 4.502026 21 O 3.173054 3.572135 3.629064 3.223158 4.184698 22 O 3.431244 3.281521 4.824090 4.363189 4.230048 23 O 4.287557 4.777867 3.323810 3.420838 5.261232 6 7 8 9 10 6 H 0.000000 7 H 2.884935 0.000000 8 H 2.354665 1.732754 0.000000 9 C 3.383175 3.392312 3.836746 0.000000 10 H 4.276714 4.400860 4.907824 1.073103 0.000000 11 C 3.831176 2.903181 3.382198 1.383267 2.132352 12 H 4.901591 3.728585 4.273734 2.132227 2.454436 13 H 4.189912 2.570147 2.494273 3.351643 4.230656 14 H 2.504868 4.171673 4.209786 2.132135 2.453970 15 C 3.437794 3.906939 2.970146 3.058282 3.799797 16 H 4.447375 4.477902 3.714447 3.402766 3.983550 17 C 2.953693 4.293117 3.501511 2.712586 3.300864 18 H 3.731896 5.105078 4.507538 2.793886 3.027087 19 C 2.435758 4.560276 3.432080 3.789756 4.465040 20 C 3.314988 3.936210 2.460842 4.195431 5.072509 21 O 2.626561 4.244859 2.730205 4.446368 5.299024 22 O 2.728816 5.330648 4.300941 4.456663 5.005013 23 O 4.163037 4.250485 2.704716 5.121565 6.034935 11 12 13 14 15 11 C 0.000000 12 H 1.073074 0.000000 13 H 2.131623 2.455348 0.000000 14 H 3.352818 4.231127 4.838216 0.000000 15 C 2.733733 3.332484 2.623470 3.668628 0.000000 16 H 2.816311 3.065913 2.596197 4.414980 1.064610 17 C 3.052368 3.791285 3.687787 2.598000 1.387925 18 H 3.380617 3.948933 4.412133 2.605837 2.186247 19 C 4.203097 5.079529 4.491782 2.937474 2.318777 20 C 3.817318 4.511916 3.008007 4.433236 1.479580 21 O 4.468022 5.331530 4.077546 3.995517 2.309814 22 O 5.120345 6.027548 5.605405 3.033015 3.484795 23 O 4.495409 5.073337 3.114092 5.547105 2.436026 16 17 18 19 20 16 H 0.000000 17 C 2.187195 0.000000 18 H 2.628602 1.064660 0.000000 19 C 3.299523 1.481587 2.204477 0.000000 20 C 2.204706 2.316056 3.297335 2.289980 0.000000 21 O 3.270347 2.308383 3.268331 1.393956 1.395953 22 O 4.434614 2.435214 2.810077 1.190572 3.415556 23 O 2.813611 3.484822 4.435738 3.416404 1.192755 21 22 23 21 O 0.000000 22 O 2.264320 0.000000 23 O 2.266115 4.475526 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 0.918103 0.749598 1.457317 2 6 0 1.309646 1.370407 0.125711 3 6 0 1.397415 -1.341323 0.066841 4 6 0 0.981154 -0.807455 1.427109 5 1 0 1.638678 1.111374 2.182724 6 1 0 -0.047863 1.100251 1.785863 7 1 0 1.741567 -1.136773 2.127208 8 1 0 0.053560 -1.252004 1.753318 9 6 0 2.287284 0.752010 -0.637295 10 1 0 2.852282 1.322244 -1.349446 11 6 0 2.329131 -0.630227 -0.670406 12 1 0 2.926997 -1.130358 -1.407911 13 1 0 1.310959 -2.403228 -0.067404 14 1 0 1.164566 2.431477 0.044537 15 6 0 -0.364589 -0.688539 -1.132757 16 1 0 -0.084364 -1.299612 -1.958262 17 6 0 -0.381227 0.699240 -1.121432 18 1 0 -0.116953 1.328714 -1.938392 19 6 0 -1.458018 1.131077 -0.199944 20 6 0 -1.423624 -1.158610 -0.212630 21 8 0 -1.968491 -0.023783 0.390673 22 8 0 -1.860618 2.216334 0.078610 23 8 0 -1.797276 -2.258694 0.057302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2067454 0.8985349 0.6849350 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1887123386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604405774 A.U. after 13 cycles Convg = 0.3720D-08 -V/T = 2.0020 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 -0.000123038 0.000130304 0.000259647 2 6 0.003635009 0.004289424 0.009253460 3 6 0.005699463 -0.001892193 0.009324951 4 6 0.000091417 0.000067190 0.000069210 5 1 0.000081422 0.000024107 0.000021193 6 1 0.000039490 -0.000132253 -0.000007902 7 1 0.000073669 0.000129106 0.000021649 8 1 0.000084561 -0.000097614 0.000384819 9 6 -0.000431547 0.000451861 -0.000290173 10 1 -0.000006454 0.000153902 0.000151151 11 6 0.000064498 -0.000618457 -0.000372989 12 1 0.000235799 -0.000073925 0.000409142 13 1 -0.000009742 0.000013287 0.000021308 14 1 0.000011208 0.000002276 0.000048024 15 6 -0.005532969 0.003311217 -0.009589701 16 1 -0.000014126 0.000006804 0.000158515 17 6 -0.002703997 -0.005566304 -0.009842093 18 1 0.000051403 -0.000122093 -0.000197607 19 6 -0.000262752 0.000906772 -0.000440709 20 6 -0.002502812 0.001841444 0.000629545 21 8 -0.000176130 0.000398810 0.000251385 22 8 0.000450808 -0.001828763 0.000500805 23 8 0.001244820 -0.001394902 -0.000763632 ------------------------------------------------------------------- Cartesian Forces: Max 0.009842093 RMS 0.002771279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011406099 RMS 0.001295296 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 DE= -4.72D-05 DEPred=-9.17D-05 R= 5.15D-01 SS= 1.41D+00 RLast= 9.70D-02 DXNew= 8.1419D-01 2.9102D-01 Trust test= 5.15D-01 RLast= 9.70D-02 DXMaxT set to 4.84D-01 ITU= 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00254 0.00329 0.00482 0.00637 0.01025 Eigenvalues --- 0.01193 0.01699 0.01888 0.02199 0.02451 Eigenvalues --- 0.02954 0.03019 0.03538 0.03888 0.04724 Eigenvalues --- 0.04813 0.05025 0.05258 0.05734 0.06757 Eigenvalues --- 0.06903 0.07222 0.07823 0.08325 0.08389 Eigenvalues --- 0.08529 0.09736 0.10185 0.11225 0.12095 Eigenvalues --- 0.12410 0.14194 0.15453 0.15575 0.19669 Eigenvalues --- 0.20982 0.21925 0.24193 0.25106 0.25638 Eigenvalues --- 0.26901 0.27129 0.28020 0.28230 0.28654 Eigenvalues --- 0.29336 0.29726 0.30064 0.31459 0.31469 Eigenvalues --- 0.31531 0.31565 0.31567 0.31580 0.31582 Eigenvalues --- 0.31583 0.31596 0.32159 0.34966 0.89941 Eigenvalues --- 1.026301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.84528954D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67685 0.32315 Iteration 1 RMS(Cart)= 0.00414605 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87331 -0.00008 0.00010 -0.00021 -0.00011 2.87320 R2 2.94537 -0.00034 -0.00018 0.00049 0.00031 2.94568 R3 2.04957 -0.00006 0.00002 -0.00021 -0.00019 2.04938 R4 2.03879 0.00005 0.00001 0.00009 0.00010 2.03889 R5 2.61873 -0.00010 0.00011 -0.00036 -0.00026 2.61848 R6 2.02959 0.00001 0.00003 -0.00006 -0.00003 2.02957 R7 4.16807 -0.01092 0.00000 0.00000 0.00000 4.16807 R8 2.87128 -0.00032 -0.00024 0.00020 -0.00005 2.87123 R9 2.61663 -0.00002 -0.00020 0.00041 0.00021 2.61684 R10 2.02927 0.00002 -0.00002 0.00005 0.00002 2.02929 R11 4.21278 -0.01141 0.00000 0.00000 0.00000 4.21279 R12 2.05000 -0.00005 0.00001 -0.00016 -0.00016 2.04984 R13 2.03921 0.00026 0.00026 0.00011 0.00037 2.03958 R14 2.02787 -0.00010 -0.00011 -0.00006 -0.00017 2.02770 R15 2.61400 -0.00081 -0.00135 0.00041 -0.00094 2.61306 R16 2.02782 -0.00011 -0.00008 -0.00012 -0.00020 2.02762 R17 2.01182 -0.00002 0.00016 -0.00034 -0.00018 2.01164 R18 2.62280 0.00199 0.00268 -0.00071 0.00197 2.62477 R19 2.79600 0.00061 0.00434 -0.00355 0.00080 2.79680 R20 2.01192 0.00011 0.00002 0.00020 0.00022 2.01213 R21 2.79979 0.00040 0.00100 -0.00046 0.00054 2.80033 R22 2.63419 0.00099 0.00165 -0.00087 0.00077 2.63497 R23 2.24986 0.00194 0.00060 0.00152 0.00212 2.25198 R24 2.63797 0.00041 0.00116 -0.00101 0.00014 2.63811 R25 2.25398 -0.00202 -0.00110 -0.00007 -0.00116 2.25282 A1 1.96113 -0.00015 0.00012 -0.00011 0.00001 1.96114 A2 1.85300 0.00000 -0.00028 0.00004 -0.00024 1.85275 A3 1.94395 0.00000 0.00027 -0.00079 -0.00052 1.94343 A4 1.89580 0.00018 -0.00028 0.00062 0.00034 1.89614 A5 1.94637 0.00001 0.00016 0.00033 0.00050 1.94687 A6 1.85746 -0.00003 -0.00005 -0.00005 -0.00010 1.85736 A7 2.07336 0.00030 0.00040 -0.00020 0.00020 2.07356 A8 2.02059 -0.00018 0.00030 0.00001 0.00031 2.02090 A9 1.74522 -0.00047 -0.00032 -0.00143 -0.00175 1.74347 A10 2.08811 -0.00003 -0.00019 0.00064 0.00045 2.08857 A11 1.66465 -0.00005 -0.00113 0.00175 0.00062 1.66527 A12 1.72575 0.00034 0.00038 -0.00133 -0.00096 1.72480 A13 2.07210 0.00031 0.00051 0.00145 0.00195 2.07405 A14 2.02341 -0.00012 0.00019 -0.00014 0.00005 2.02346 A15 1.73384 -0.00034 -0.00205 -0.00083 -0.00288 1.73096 A16 2.08916 -0.00009 -0.00011 0.00055 0.00043 2.08959 A17 1.66589 -0.00003 0.00049 -0.00135 -0.00086 1.66503 A18 1.73013 0.00016 0.00028 -0.00178 -0.00151 1.72862 A19 1.95999 -0.00018 0.00020 0.00005 0.00025 1.96024 A20 1.89559 0.00018 0.00007 0.00087 0.00094 1.89653 A21 1.95079 -0.00008 -0.00008 -0.00112 -0.00120 1.94959 A22 1.85362 -0.00003 -0.00040 0.00008 -0.00031 1.85330 A23 1.94055 0.00008 -0.00032 0.00010 -0.00022 1.94033 A24 1.85709 0.00005 0.00054 0.00013 0.00067 1.85775 A25 2.09406 0.00017 -0.00095 0.00097 0.00003 2.09409 A26 2.07195 -0.00019 0.00051 -0.00028 0.00023 2.07218 A27 2.09345 -0.00004 -0.00031 -0.00089 -0.00119 2.09226 A28 2.07153 -0.00003 0.00037 0.00018 0.00055 2.07208 A29 2.09611 0.00003 -0.00107 0.00022 -0.00085 2.09525 A30 2.09328 -0.00006 -0.00036 -0.00133 -0.00169 2.09159 A31 1.61194 -0.00009 0.00008 0.00009 0.00017 1.61211 A32 1.87326 0.00043 -0.00003 -0.00096 -0.00098 1.87228 A33 1.70930 -0.00049 -0.00063 -0.00371 -0.00435 1.70495 A34 2.19372 -0.00005 0.00004 0.00172 0.00176 2.19548 A35 2.08089 0.00008 0.00036 -0.00003 0.00032 2.08121 A36 1.87970 0.00004 -0.00011 0.00053 0.00041 1.88011 A37 1.87516 0.00040 -0.00062 0.00132 0.00072 1.87588 A38 1.63452 -0.00015 0.00003 -0.00195 -0.00192 1.63260 A39 1.68785 -0.00016 -0.00016 0.00082 0.00065 1.68851 A40 2.19191 -0.00008 0.00037 0.00037 0.00073 2.19265 A41 1.88097 -0.00015 -0.00008 -0.00042 -0.00049 1.88048 A42 2.07754 0.00019 0.00009 0.00007 0.00017 2.07771 A43 1.86314 -0.00021 0.00009 0.00001 0.00010 1.86325 A44 2.28759 -0.00005 -0.00011 -0.00031 -0.00042 2.28717 A45 2.13202 0.00026 -0.00003 0.00044 0.00041 2.13243 A46 1.86489 -0.00025 -0.00099 0.00084 -0.00015 1.86473 A47 2.28894 0.00005 0.00004 -0.00005 -0.00001 2.28893 A48 2.12904 0.00020 0.00096 -0.00083 0.00013 2.12917 A49 1.92565 0.00057 0.00106 -0.00007 0.00098 1.92663 D1 -0.60131 -0.00005 0.00240 -0.00344 -0.00105 -0.60236 D2 3.00928 -0.00022 0.00134 -0.00460 -0.00326 3.00601 D3 1.17639 -0.00030 0.00099 -0.00229 -0.00130 1.17509 D4 1.46877 0.00009 0.00195 -0.00273 -0.00078 1.46798 D5 -1.20383 -0.00008 0.00089 -0.00389 -0.00300 -1.20683 D6 -3.03671 -0.00016 0.00054 -0.00158 -0.00103 -3.03775 D7 -2.79950 0.00005 0.00187 -0.00317 -0.00131 -2.80081 D8 0.81109 -0.00012 0.00081 -0.00433 -0.00352 0.80757 D9 -1.02180 -0.00020 0.00046 -0.00203 -0.00156 -1.02335 D10 -0.01628 0.00002 -0.00084 0.00415 0.00332 -0.01297 D11 2.02841 0.00000 -0.00117 0.00484 0.00367 2.03208 D12 -2.21122 0.00012 -0.00051 0.00487 0.00436 -2.20685 D13 -2.06102 0.00000 -0.00039 0.00378 0.00340 -2.05762 D14 -0.01632 -0.00003 -0.00071 0.00446 0.00375 -0.01257 D15 2.02724 0.00009 -0.00006 0.00450 0.00444 2.03168 D16 2.18059 -0.00008 -0.00025 0.00327 0.00302 2.18361 D17 -2.05791 -0.00011 -0.00058 0.00396 0.00338 -2.05453 D18 -0.01435 0.00002 0.00008 0.00399 0.00407 -0.01027 D19 -2.72137 -0.00026 -0.00520 0.00191 -0.00330 -2.72467 D20 0.65260 0.00002 -0.00167 0.00297 0.00130 0.65389 D21 -0.06716 -0.00012 -0.00397 0.00293 -0.00104 -0.06820 D22 -2.97638 0.00016 -0.00043 0.00399 0.00355 -2.97282 D23 1.73769 0.00024 -0.00426 0.00258 -0.00168 1.73601 D24 -1.17154 0.00052 -0.00072 0.00364 0.00292 -1.16862 D25 -1.07131 -0.00026 0.00375 -0.00465 -0.00089 -1.07220 D26 2.95790 -0.00024 0.00354 -0.00461 -0.00107 2.95683 D27 0.86676 -0.00038 0.00346 -0.00446 -0.00100 0.86576 D28 1.03216 -0.00006 0.00381 -0.00470 -0.00089 1.03127 D29 -1.22182 -0.00004 0.00360 -0.00466 -0.00106 -1.22288 D30 2.97023 -0.00018 0.00352 -0.00452 -0.00100 2.96924 D31 -3.13634 -0.00004 0.00342 -0.00389 -0.00047 -3.13681 D32 0.89286 -0.00002 0.00321 -0.00385 -0.00064 0.89222 D33 -1.19827 -0.00016 0.00313 -0.00370 -0.00057 -1.19884 D34 0.62531 -0.00004 -0.00114 -0.00497 -0.00611 0.61920 D35 -1.44428 -0.00014 -0.00108 -0.00610 -0.00719 -1.45146 D36 2.82581 -0.00022 -0.00134 -0.00635 -0.00769 2.81812 D37 -2.97928 0.00015 0.00012 -0.00075 -0.00064 -2.97992 D38 1.23432 0.00005 0.00017 -0.00189 -0.00172 1.23260 D39 -0.77879 -0.00004 -0.00008 -0.00213 -0.00222 -0.78100 D40 -1.14672 0.00011 -0.00063 -0.00330 -0.00394 -1.15065 D41 3.06688 0.00001 -0.00058 -0.00443 -0.00501 3.06187 D42 1.05378 -0.00008 -0.00083 -0.00468 -0.00551 1.04826 D43 -0.65192 0.00000 0.00190 0.00462 0.00653 -0.64539 D44 2.71493 0.00031 0.00703 0.00943 0.01646 2.73140 D45 2.97038 -0.00019 0.00051 0.00042 0.00093 2.97131 D46 0.05405 0.00013 0.00564 0.00522 0.01086 0.06491 D47 1.15940 -0.00035 -0.00008 0.00320 0.00312 1.16252 D48 -1.75694 -0.00003 0.00504 0.00800 0.01306 -1.74388 D49 -2.91773 0.00020 0.00466 -0.00197 0.00268 -2.91505 D50 1.12014 0.00017 0.00458 -0.00360 0.00098 1.12113 D51 -0.82434 0.00020 0.00496 -0.00246 0.00249 -0.82185 D52 1.26535 -0.00004 0.00444 -0.00297 0.00147 1.26682 D53 -0.97995 -0.00007 0.00436 -0.00460 -0.00023 -0.98019 D54 -2.92444 -0.00004 0.00474 -0.00346 0.00128 -2.92316 D55 -0.85161 0.00002 0.00438 -0.00284 0.00154 -0.85007 D56 -3.09692 -0.00001 0.00430 -0.00446 -0.00016 -3.09708 D57 1.24178 0.00002 0.00468 -0.00332 0.00135 1.24314 D58 -0.00682 -0.00002 -0.00053 -0.00357 -0.00409 -0.01092 D59 2.90988 -0.00033 -0.00574 -0.00816 -0.01390 2.89599 D60 -2.91613 0.00023 0.00310 -0.00276 0.00033 -2.91580 D61 0.00058 -0.00008 -0.00212 -0.00736 -0.00947 -0.00889 D62 -0.02926 0.00006 -0.00465 0.00499 0.00034 -0.02892 D63 1.85343 0.00016 -0.00492 0.00369 -0.00123 1.85220 D64 -1.83135 0.00014 -0.00419 0.00370 -0.00048 -1.83183 D65 -1.88093 -0.00015 -0.00476 0.00476 0.00000 -1.88094 D66 0.00176 -0.00005 -0.00504 0.00346 -0.00157 0.00018 D67 2.60017 -0.00007 -0.00430 0.00347 -0.00083 2.59934 D68 1.79565 -0.00030 -0.00541 0.00062 -0.00479 1.79086 D69 -2.60484 -0.00020 -0.00568 -0.00067 -0.00636 -2.61120 D70 -0.00644 -0.00022 -0.00495 -0.00066 -0.00561 -0.01205 D71 1.86401 0.00049 0.00400 0.00156 0.00557 1.86958 D72 -1.25012 0.00028 0.00339 0.00351 0.00691 -1.24321 D73 -2.72248 0.00011 0.00381 -0.00050 0.00331 -2.71917 D74 0.44658 -0.00009 0.00320 0.00145 0.00465 0.45123 D75 -0.07525 0.00020 0.00430 0.00393 0.00824 -0.06701 D76 3.09381 0.00000 0.00370 0.00588 0.00958 3.10339 D77 -1.84728 -0.00019 0.00463 -0.00451 0.00011 -1.84717 D78 1.26255 -0.00013 0.00285 0.00065 0.00349 1.26604 D79 0.08596 0.00015 0.00389 -0.00287 0.00102 0.08698 D80 -3.08739 0.00021 0.00210 0.00230 0.00439 -3.08299 D81 2.72605 0.00004 0.00467 -0.00274 0.00193 2.72798 D82 -0.44730 0.00010 0.00288 0.00243 0.00531 -0.44199 D83 -0.13652 -0.00008 -0.00130 0.00554 0.00424 -0.13228 D84 3.03335 -0.00013 0.00030 0.00096 0.00125 3.03460 D85 0.13282 -0.00006 -0.00180 -0.00588 -0.00767 0.12514 D86 -3.03316 0.00012 -0.00127 -0.00760 -0.00887 -3.04203 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.026044 0.001800 NO RMS Displacement 0.004145 0.001200 NO Predicted change in Energy=-2.449113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247349 -1.809231 0.110516 2 6 0 1.256058 -1.801038 -0.116221 3 6 0 0.217052 0.703097 0.013863 4 6 0 -0.845327 -0.371141 0.174828 5 1 0 -0.677985 -2.325985 -0.740146 6 1 0 -0.509850 -2.386928 0.983134 7 1 0 -1.532506 -0.243537 -0.654714 8 1 0 -1.421135 -0.218194 1.074795 9 6 0 1.805764 -0.809344 -0.912688 10 1 0 2.747547 -0.973508 -1.399973 11 6 0 1.280554 0.467804 -0.841235 12 1 0 1.820687 1.291735 -1.266270 13 1 0 -0.101957 1.711063 0.202017 14 1 0 1.745194 -2.754195 -0.040629 15 6 0 1.371119 0.345346 1.887353 16 1 0 1.901615 1.262902 1.788095 17 6 0 1.922865 -0.926018 1.795476 18 1 0 2.948865 -1.145281 1.613841 19 6 0 1.141134 -1.822525 2.679283 20 6 0 0.221753 0.271571 2.816823 21 8 0 0.078442 -1.069509 3.177184 22 8 0 1.286369 -2.973368 2.952420 23 8 0 -0.518069 1.115915 3.218004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520431 0.000000 3 C 2.556717 2.714249 0.000000 4 C 1.558787 2.558346 1.519390 0.000000 5 H 1.084485 2.098898 3.247300 2.164855 0.000000 6 H 1.078936 2.161083 3.319055 2.197567 1.732534 7 H 2.165319 3.239116 2.098586 1.084729 2.252576 8 H 2.199774 3.330357 2.158242 1.079300 2.879074 9 C 2.502397 1.385638 2.381172 2.898792 2.915301 10 H 3.456792 2.134798 3.348633 3.968827 3.741502 11 C 2.902620 2.381993 1.384772 2.501116 3.413407 12 H 3.973450 3.347636 2.134685 3.456812 4.428100 13 H 3.524484 3.778933 1.073855 2.211089 4.185360 14 H 2.210436 1.074000 3.780351 3.526495 2.558219 15 C 3.227815 2.938454 2.229310 2.891147 4.270666 16 H 4.107349 3.664818 2.509788 3.580282 5.091802 17 C 2.885998 2.205647 2.956004 3.255346 3.892776 18 H 3.593967 2.507734 3.665956 4.131095 4.482115 19 C 2.920038 2.797948 3.786444 3.510675 3.905785 20 C 3.445852 3.737412 2.835987 2.920938 4.495426 21 O 3.171400 3.573294 3.628766 3.217951 4.182868 22 O 3.432772 3.285093 4.826484 4.362422 4.232355 23 O 4.276242 4.772127 3.313207 3.402845 5.247780 6 7 8 9 10 6 H 0.000000 7 H 2.884874 0.000000 8 H 2.354198 1.733276 0.000000 9 C 3.383043 3.395693 3.835677 0.000000 10 H 4.276399 4.405352 4.906412 1.073011 0.000000 11 C 3.831888 2.907594 3.382437 1.382772 2.131112 12 H 4.901406 3.738310 4.274327 2.130675 2.451178 13 H 4.191665 2.569225 2.494795 3.351778 4.230008 14 H 2.503638 4.174185 4.207269 2.132276 2.454256 15 C 3.438166 3.903835 2.962180 3.059813 3.800058 16 H 4.447965 4.475473 3.707170 3.405527 3.985085 17 C 2.951654 4.290548 3.493240 2.713205 3.300493 18 H 3.728565 5.103153 4.499662 2.793364 3.025410 19 C 2.433356 4.555995 3.422496 3.790847 4.465616 20 C 3.311387 3.923561 2.444098 4.193653 5.070624 21 O 2.625936 4.238022 2.719101 4.447289 5.299406 22 O 2.729177 5.330051 4.295001 4.460026 5.007774 23 O 4.155072 4.227899 2.681178 5.115607 6.029564 11 12 13 14 15 11 C 0.000000 12 H 1.072968 0.000000 13 H 2.131996 2.455252 0.000000 14 H 3.352333 4.228173 4.838324 0.000000 15 C 2.732836 3.323117 2.622117 3.669360 0.000000 16 H 2.816252 3.055573 2.594377 4.416533 1.064513 17 C 3.050828 3.781952 3.686898 2.597129 1.388968 18 H 3.378270 3.937877 4.411288 2.602825 2.187706 19 C 4.202273 5.072258 4.490921 2.937825 2.319420 20 C 3.813261 4.502108 3.002355 4.431836 1.480000 21 O 4.467225 5.324958 4.076242 3.996317 2.310085 22 O 5.121867 6.022785 5.606787 3.035935 3.486461 23 O 4.486927 5.060573 3.102181 5.542454 2.435866 16 17 18 19 20 16 H 0.000000 17 C 2.189036 0.000000 18 H 2.631813 1.064774 0.000000 19 C 3.300365 1.481871 2.204931 0.000000 20 C 2.205211 2.317575 3.300270 2.291161 0.000000 21 O 3.270118 2.309026 3.269421 1.394364 1.396029 22 O 4.436233 2.436244 2.810265 1.191694 3.417810 23 O 2.814448 3.485862 4.439142 3.417251 1.192140 21 22 23 21 O 0.000000 22 O 2.265895 0.000000 23 O 2.265738 4.477584 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 0.911317 0.748064 1.459686 2 6 0 1.306540 1.373715 0.131503 3 6 0 1.400110 -1.338100 0.064766 4 6 0 0.975135 -0.809011 1.424180 5 1 0 1.629465 1.107903 2.188306 6 1 0 -0.055747 1.097680 1.786272 7 1 0 1.730747 -1.141581 2.127803 8 1 0 0.044657 -1.253962 1.742168 9 6 0 2.287483 0.759383 -0.630297 10 1 0 2.851892 1.332144 -1.340748 11 6 0 2.330713 -0.622160 -0.669400 12 1 0 2.922240 -1.116886 -1.415458 13 1 0 1.315407 -2.399644 -0.073489 14 1 0 1.158444 2.434498 0.052242 15 6 0 -0.361098 -0.686648 -1.136726 16 1 0 -0.078594 -1.295843 -1.962716 17 6 0 -0.380423 0.702093 -1.120678 18 1 0 -0.114735 1.335567 -1.934229 19 6 0 -1.460796 1.128104 -0.200216 20 6 0 -1.416594 -1.162584 -0.214873 21 8 0 -1.969510 -0.030267 0.385992 22 8 0 -1.869244 2.212406 0.078343 23 8 0 -1.781009 -2.264265 0.058437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064259 0.9000063 0.6855166 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3616125516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604426465 A.U. after 12 cycles Convg = 0.3538D-08 -V/T = 2.0021 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 -0.000050439 0.000118674 0.000080064 2 6 0.003384471 0.004276892 0.009134591 3 6 0.006026804 -0.001991313 0.009349650 4 6 0.000027593 0.000048446 -0.000096106 5 1 -0.000009487 0.000023493 -0.000047504 6 1 -0.000045892 -0.000051103 -0.000055336 7 1 -0.000035044 -0.000046989 0.000005175 8 1 0.000000290 0.000026947 -0.000063187 9 6 0.000053311 -0.000007983 0.000031957 10 1 0.000069990 0.000045831 0.000136736 11 6 -0.000369324 -0.000055230 0.000336740 12 1 -0.000160390 0.000013465 -0.000188096 13 1 0.000024531 -0.000011851 0.000049928 14 1 -0.000023671 -0.000029988 -0.000057330 15 6 -0.005465220 0.002120608 -0.009674882 16 1 0.000108633 0.000002085 0.000095158 17 6 -0.003132096 -0.004577932 -0.009416057 18 1 -0.000026233 -0.000007970 -0.000014234 19 6 0.000271240 -0.000419852 0.000321230 20 6 -0.001064300 0.000826954 0.000418799 21 8 -0.000172875 -0.000031596 -0.000049242 22 8 -0.000040741 0.000292719 -0.000087183 23 8 0.000628849 -0.000564307 -0.000210869 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674882 RMS 0.002670149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010854757 RMS 0.001209996 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 DE= -2.07D-05 DEPred=-2.45D-05 R= 8.45D-01 SS= 1.41D+00 RLast= 4.51D-02 DXNew= 8.1419D-01 1.3541D-01 Trust test= 8.45D-01 RLast= 4.51D-02 DXMaxT set to 4.84D-01 ITU= 1 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00265 0.00287 0.00533 0.00655 0.01123 Eigenvalues --- 0.01396 0.01612 0.01864 0.02328 0.02448 Eigenvalues --- 0.02947 0.03039 0.03539 0.04007 0.04711 Eigenvalues --- 0.04781 0.05036 0.05097 0.05735 0.06659 Eigenvalues --- 0.06948 0.07224 0.07832 0.08319 0.08427 Eigenvalues --- 0.08531 0.09758 0.10216 0.11322 0.12008 Eigenvalues --- 0.12540 0.14186 0.15400 0.15585 0.19453 Eigenvalues --- 0.21318 0.22026 0.24114 0.25030 0.25642 Eigenvalues --- 0.26927 0.27234 0.28026 0.28225 0.28798 Eigenvalues --- 0.29622 0.29773 0.30287 0.31462 0.31488 Eigenvalues --- 0.31557 0.31564 0.31578 0.31581 0.31582 Eigenvalues --- 0.31591 0.31739 0.32240 0.34361 0.89227 Eigenvalues --- 1.015681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.12071177D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60396 0.22547 0.17057 Iteration 1 RMS(Cart)= 0.00479052 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87320 -0.00003 0.00009 0.00016 0.00026 2.87345 R2 2.94568 -0.00041 -0.00022 0.00034 0.00013 2.94581 R3 2.04938 0.00003 0.00008 -0.00009 -0.00001 2.04937 R4 2.03889 -0.00001 -0.00003 0.00012 0.00009 2.03898 R5 2.61848 -0.00035 0.00016 -0.00025 -0.00009 2.61839 R6 2.02957 0.00001 0.00003 0.00002 0.00005 2.02961 R7 4.16807 -0.01047 0.00000 0.00000 0.00000 4.16807 R8 2.87123 -0.00021 -0.00011 -0.00011 -0.00022 2.87101 R9 2.61684 -0.00057 -0.00019 -0.00057 -0.00076 2.61608 R10 2.02929 -0.00001 -0.00002 0.00007 0.00005 2.02934 R11 4.21279 -0.01085 0.00000 0.00000 0.00000 4.21279 R12 2.04984 0.00001 0.00006 -0.00009 -0.00003 2.04981 R13 2.03958 -0.00005 -0.00001 0.00007 0.00006 2.03964 R14 2.02770 -0.00001 0.00001 -0.00004 -0.00003 2.02767 R15 2.61306 -0.00042 -0.00034 0.00032 -0.00002 2.61304 R16 2.02762 0.00000 0.00004 -0.00006 -0.00003 2.02759 R17 2.01164 0.00005 0.00016 -0.00014 0.00002 2.01165 R18 2.62477 0.00102 0.00063 0.00057 0.00120 2.62597 R19 2.79680 0.00037 0.00198 -0.00149 0.00048 2.79728 R20 2.01213 -0.00002 -0.00007 0.00021 0.00014 2.01227 R21 2.80033 0.00011 0.00031 0.00005 0.00037 2.80070 R22 2.63497 0.00031 0.00056 0.00001 0.00057 2.63553 R23 2.25198 -0.00031 -0.00052 0.00086 0.00033 2.25231 R24 2.63811 0.00021 0.00055 -0.00065 -0.00009 2.63802 R25 2.25282 -0.00086 -0.00012 -0.00130 -0.00142 2.25140 A1 1.96114 -0.00017 0.00006 0.00017 0.00023 1.96136 A2 1.85275 0.00004 -0.00005 -0.00008 -0.00013 1.85262 A3 1.94343 0.00009 0.00035 -0.00063 -0.00028 1.94315 A4 1.89614 0.00020 -0.00028 0.00014 -0.00014 1.89600 A5 1.94687 -0.00010 -0.00011 0.00053 0.00042 1.94729 A6 1.85736 -0.00004 0.00002 -0.00015 -0.00014 1.85722 A7 2.07356 0.00028 0.00013 -0.00026 -0.00013 2.07343 A8 2.02090 -0.00017 0.00004 -0.00015 -0.00011 2.02078 A9 1.74347 -0.00014 0.00052 -0.00084 -0.00032 1.74315 A10 2.08857 -0.00009 -0.00028 0.00063 0.00035 2.08891 A11 1.66527 -0.00028 -0.00084 0.00090 0.00005 1.66532 A12 1.72480 0.00036 0.00058 -0.00052 0.00006 1.72485 A13 2.07405 0.00029 -0.00051 0.00032 -0.00019 2.07386 A14 2.02346 -0.00014 0.00008 -0.00024 -0.00016 2.02330 A15 1.73096 -0.00003 0.00006 0.00046 0.00052 1.73148 A16 2.08959 -0.00015 -0.00023 0.00052 0.00029 2.08988 A17 1.66503 -0.00021 0.00060 -0.00039 0.00020 1.66524 A18 1.72862 0.00025 0.00074 -0.00135 -0.00061 1.72801 A19 1.96024 -0.00023 0.00001 -0.00020 -0.00020 1.96004 A20 1.89653 0.00018 -0.00033 0.00036 0.00002 1.89655 A21 1.94959 -0.00004 0.00043 -0.00057 -0.00014 1.94945 A22 1.85330 0.00009 -0.00008 0.00006 -0.00002 1.85328 A23 1.94033 0.00007 -0.00008 0.00035 0.00027 1.94059 A24 1.85775 -0.00005 0.00002 0.00006 0.00008 1.85783 A25 2.09409 0.00015 -0.00051 0.00083 0.00032 2.09441 A26 2.07218 -0.00028 0.00018 -0.00037 -0.00020 2.07199 A27 2.09226 0.00009 0.00031 -0.00098 -0.00066 2.09159 A28 2.07208 -0.00003 -0.00002 0.00049 0.00047 2.07254 A29 2.09525 -0.00002 -0.00023 0.00036 0.00014 2.09540 A30 2.09159 0.00001 0.00048 -0.00071 -0.00022 2.09137 A31 1.61211 -0.00015 -0.00002 0.00247 0.00245 1.61455 A32 1.87228 0.00050 0.00037 -0.00081 -0.00044 1.87184 A33 1.70495 -0.00024 0.00139 -0.00435 -0.00296 1.70199 A34 2.19548 -0.00005 -0.00068 0.00091 0.00023 2.19571 A35 2.08121 0.00006 0.00006 -0.00010 -0.00004 2.08117 A36 1.88011 -0.00007 -0.00022 0.00027 0.00005 1.88016 A37 1.87588 0.00045 -0.00061 0.00092 0.00031 1.87619 A38 1.63260 -0.00020 0.00078 -0.00156 -0.00078 1.63182 A39 1.68851 -0.00011 -0.00034 0.00245 0.00211 1.69062 A40 2.19265 -0.00006 -0.00010 -0.00028 -0.00038 2.19227 A41 1.88048 -0.00010 0.00016 -0.00059 -0.00044 1.88004 A42 2.07771 0.00009 -0.00002 0.00011 0.00010 2.07781 A43 1.86325 0.00003 0.00001 -0.00027 -0.00027 1.86298 A44 2.28717 -0.00003 0.00011 -0.00017 -0.00006 2.28710 A45 2.13243 -0.00001 -0.00018 0.00052 0.00034 2.13277 A46 1.86473 -0.00007 -0.00046 0.00002 -0.00045 1.86428 A47 2.28893 -0.00001 0.00003 0.00010 0.00013 2.28906 A48 2.12917 0.00008 0.00046 -0.00008 0.00037 2.12954 A49 1.92663 0.00019 0.00017 -0.00016 0.00001 1.92664 D1 -0.60236 -0.00015 0.00168 -0.00419 -0.00251 -0.60487 D2 3.00601 -0.00019 0.00200 -0.00482 -0.00282 3.00319 D3 1.17509 -0.00048 0.00104 -0.00371 -0.00268 1.17242 D4 1.46798 0.00002 0.00134 -0.00398 -0.00264 1.46535 D5 -1.20683 -0.00002 0.00166 -0.00461 -0.00295 -1.20978 D6 -3.03775 -0.00030 0.00069 -0.00350 -0.00281 -3.04056 D7 -2.80081 0.00004 0.00150 -0.00453 -0.00302 -2.80383 D8 0.80757 0.00000 0.00182 -0.00516 -0.00334 0.80423 D9 -1.02335 -0.00028 0.00086 -0.00405 -0.00319 -1.02654 D10 -0.01297 0.00000 -0.00176 0.00665 0.00490 -0.00807 D11 2.03208 0.00009 -0.00207 0.00683 0.00477 2.03684 D12 -2.20685 0.00011 -0.00200 0.00680 0.00480 -2.20205 D13 -2.05762 -0.00008 -0.00155 0.00656 0.00501 -2.05261 D14 -0.01257 0.00001 -0.00186 0.00674 0.00488 -0.00769 D15 2.03168 0.00003 -0.00179 0.00671 0.00492 2.03660 D16 2.18361 -0.00010 -0.00133 0.00636 0.00503 2.18864 D17 -2.05453 0.00000 -0.00164 0.00654 0.00490 -2.04963 D18 -0.01027 0.00002 -0.00157 0.00651 0.00493 -0.00534 D19 -2.72467 -0.00008 -0.00144 -0.00489 -0.00634 -2.73100 D20 0.65389 0.00009 -0.00139 -0.00230 -0.00369 0.65020 D21 -0.06820 -0.00006 -0.00168 -0.00445 -0.00614 -0.07433 D22 -2.97282 0.00012 -0.00164 -0.00186 -0.00350 -2.97632 D23 1.73601 0.00018 -0.00158 -0.00438 -0.00596 1.73005 D24 -1.16862 0.00035 -0.00153 -0.00179 -0.00332 -1.17194 D25 -1.07220 -0.00014 0.00233 -0.00771 -0.00537 -1.07757 D26 2.95683 -0.00013 0.00229 -0.00699 -0.00470 2.95213 D27 0.86576 -0.00018 0.00222 -0.00718 -0.00496 0.86081 D28 1.03127 0.00006 0.00236 -0.00793 -0.00556 1.02571 D29 -1.22288 0.00006 0.00232 -0.00721 -0.00489 -1.22777 D30 2.96924 0.00002 0.00225 -0.00740 -0.00515 2.96409 D31 -3.13681 -0.00002 0.00199 -0.00717 -0.00518 3.14119 D32 0.89222 -0.00002 0.00195 -0.00646 -0.00451 0.88771 D33 -1.19884 -0.00007 0.00188 -0.00665 -0.00477 -1.20361 D34 0.61920 0.00019 0.00182 -0.00427 -0.00245 0.61675 D35 -1.45146 0.00004 0.00227 -0.00463 -0.00236 -1.45382 D36 2.81812 0.00001 0.00234 -0.00492 -0.00258 2.81554 D37 -2.97992 0.00014 0.00031 -0.00281 -0.00249 -2.98242 D38 1.23260 -0.00001 0.00077 -0.00317 -0.00240 1.23020 D39 -0.78100 -0.00004 0.00083 -0.00345 -0.00262 -0.78362 D40 -1.15065 0.00037 0.00123 -0.00418 -0.00295 -1.15361 D41 3.06187 0.00022 0.00168 -0.00454 -0.00286 3.05901 D42 1.04826 0.00020 0.00174 -0.00482 -0.00308 1.04519 D43 -0.64539 -0.00027 -0.00158 -0.00227 -0.00385 -0.64924 D44 2.73140 -0.00012 -0.00281 -0.00286 -0.00567 2.72572 D45 2.97131 -0.00022 -0.00010 -0.00359 -0.00369 2.96762 D46 0.06491 -0.00007 -0.00133 -0.00418 -0.00550 0.05940 D47 1.16252 -0.00036 -0.00128 -0.00189 -0.00317 1.15935 D48 -1.74388 -0.00021 -0.00251 -0.00248 -0.00498 -1.74887 D49 -2.91505 0.00008 0.00140 -0.00552 -0.00412 -2.91918 D50 1.12113 0.00005 0.00203 -0.00733 -0.00530 1.11582 D51 -0.82185 0.00008 0.00163 -0.00572 -0.00410 -0.82595 D52 1.26682 -0.00017 0.00176 -0.00585 -0.00408 1.26273 D53 -0.98019 -0.00019 0.00240 -0.00766 -0.00526 -0.98545 D54 -2.92316 -0.00016 0.00200 -0.00606 -0.00406 -2.92722 D55 -0.85007 -0.00001 0.00170 -0.00601 -0.00431 -0.85438 D56 -3.09708 -0.00004 0.00233 -0.00782 -0.00549 -3.10256 D57 1.24314 -0.00001 0.00193 -0.00622 -0.00428 1.23885 D58 -0.01092 0.00009 0.00134 0.00532 0.00667 -0.00425 D59 2.89599 -0.00007 0.00247 0.00606 0.00853 2.90452 D60 -2.91580 0.00025 0.00150 0.00766 0.00917 -2.90663 D61 -0.00889 0.00010 0.00263 0.00840 0.01103 0.00214 D62 -0.02892 0.00005 -0.00259 0.00925 0.00667 -0.02226 D63 1.85220 0.00013 -0.00211 0.00777 0.00566 1.85786 D64 -1.83183 0.00003 -0.00202 0.00637 0.00435 -1.82749 D65 -1.88094 -0.00013 -0.00251 0.00614 0.00363 -1.87731 D66 0.00018 -0.00005 -0.00203 0.00465 0.00262 0.00280 D67 2.59934 -0.00015 -0.00194 0.00325 0.00131 2.60064 D68 1.79086 -0.00004 -0.00096 0.00414 0.00318 1.79404 D69 -2.61120 0.00004 -0.00048 0.00266 0.00217 -2.60903 D70 -0.01205 -0.00006 -0.00039 0.00125 0.00086 -0.01119 D71 1.86958 0.00039 -0.00010 -0.00661 -0.00671 1.86287 D72 -1.24321 0.00025 -0.00095 -0.00816 -0.00910 -1.25231 D73 -2.71917 0.00008 0.00070 -0.00629 -0.00559 -2.72476 D74 0.45123 -0.00005 -0.00015 -0.00783 -0.00798 0.44325 D75 -0.06701 -0.00004 -0.00099 -0.00409 -0.00508 -0.07210 D76 3.10339 -0.00018 -0.00184 -0.00564 -0.00748 3.09591 D77 -1.84717 -0.00028 0.00240 0.00020 0.00260 -1.84456 D78 1.26604 -0.00030 0.00012 0.00311 0.00323 1.26928 D79 0.08698 0.00014 0.00165 0.00200 0.00364 0.09062 D80 -3.08299 0.00012 -0.00063 0.00491 0.00428 -3.07872 D81 2.72798 0.00000 0.00170 0.00058 0.00228 2.73026 D82 -0.44199 -0.00002 -0.00058 0.00349 0.00291 -0.43909 D83 -0.13228 -0.00019 -0.00236 -0.00472 -0.00708 -0.13936 D84 3.03460 -0.00018 -0.00034 -0.00730 -0.00764 3.02696 D85 0.12514 0.00014 0.00209 0.00549 0.00759 0.13273 D86 -3.04203 0.00026 0.00284 0.00687 0.00971 -3.03232 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.017708 0.001800 NO RMS Displacement 0.004790 0.001200 NO Predicted change in Energy=-9.483043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245676 -1.811280 0.107438 2 6 0 1.258050 -1.801094 -0.118009 3 6 0 0.215685 0.701560 0.015231 4 6 0 -0.845034 -0.373960 0.177475 5 1 0 -0.675124 -2.324563 -0.745919 6 1 0 -0.508278 -2.393409 0.977134 7 1 0 -1.535294 -0.245023 -0.649280 8 1 0 -1.417763 -0.224024 1.079946 9 6 0 1.807212 -0.807340 -0.912197 10 1 0 2.752322 -0.966997 -1.394480 11 6 0 1.277401 0.467960 -0.841900 12 1 0 1.812604 1.292626 -1.271684 13 1 0 -0.104317 1.708988 0.204718 14 1 0 1.748073 -2.753900 -0.043403 15 6 0 1.373883 0.345424 1.886478 16 1 0 1.907234 1.261215 1.786134 17 6 0 1.921593 -0.928471 1.795918 18 1 0 2.947371 -1.150991 1.616579 19 6 0 1.135376 -1.821350 2.679743 20 6 0 0.223829 0.276490 2.815876 21 8 0 0.072134 -1.064779 3.171887 22 8 0 1.278258 -2.971676 2.957036 23 8 0 -0.508699 1.124224 3.221036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520567 0.000000 3 C 2.556506 2.714325 0.000000 4 C 1.558854 2.558708 1.519273 0.000000 5 H 1.084482 2.098917 3.245044 2.164804 0.000000 6 H 1.078984 2.161040 3.320876 2.197962 1.732480 7 H 2.165386 3.241354 2.098456 1.084715 2.252491 8 H 2.199760 3.328997 2.158350 1.079330 2.880548 9 C 2.502379 1.385591 2.381147 2.899933 2.914036 10 H 3.457826 2.134934 3.347521 3.970353 3.743127 11 C 2.901024 2.381805 1.384371 2.500536 3.408775 12 H 3.971489 3.348074 2.134399 3.455518 4.421456 13 H 3.524449 3.779005 1.073880 2.210899 4.183188 14 H 2.210502 1.074024 3.780458 3.526628 2.559246 15 C 3.230995 2.939205 2.229310 2.891677 4.272794 16 H 4.110143 3.664006 2.512101 3.582814 5.092904 17 C 2.885719 2.205647 2.956006 3.252855 3.892679 18 H 3.592915 2.507037 3.668566 4.130028 4.481198 19 C 2.919617 2.800514 3.782927 3.504042 3.907210 20 C 3.451791 3.740809 2.832732 2.920054 4.501108 21 O 3.170034 3.573790 3.620088 3.207013 4.182661 22 O 3.433527 3.290376 4.824516 4.356886 4.236311 23 O 4.287291 4.777877 3.313693 3.408950 5.259140 6 7 8 9 10 6 H 0.000000 7 H 2.883669 0.000000 8 H 2.354563 1.733343 0.000000 9 C 3.383295 3.399657 3.835277 0.000000 10 H 4.276765 4.411373 4.905548 1.072996 0.000000 11 C 3.832097 2.908040 3.381751 1.382761 2.130689 12 H 4.902094 3.736331 4.273834 2.130519 2.450314 13 H 4.193981 2.568106 2.495536 3.351619 4.228323 14 H 2.502513 4.176367 4.205318 2.132463 2.454984 15 C 3.445381 3.904101 2.961089 3.057650 3.793050 16 H 4.454825 4.477833 3.709480 3.401458 3.974344 17 C 2.953088 4.289074 3.487142 2.713235 3.297004 18 H 3.727466 5.103839 4.494623 2.795132 3.022974 19 C 2.434693 4.549690 3.410179 3.792310 4.465840 20 C 3.323450 3.920943 2.441064 4.192889 5.066225 21 O 2.630414 4.225771 2.702384 4.444830 5.295722 22 O 2.728758 5.325056 4.282708 4.464875 5.012714 23 O 4.172390 4.231794 2.688575 5.116443 6.025815 11 12 13 14 15 11 C 0.000000 12 H 1.072954 0.000000 13 H 2.131831 2.455139 0.000000 14 H 3.352538 4.229327 4.838418 0.000000 15 C 2.732832 3.326207 2.621584 3.670187 0.000000 16 H 2.816470 3.059443 2.597636 4.415166 1.064521 17 C 3.053372 3.788843 3.686790 2.597192 1.389603 18 H 3.384364 3.949813 4.414253 2.600610 2.188143 19 C 4.202747 5.076343 4.486188 2.942885 2.319713 20 C 3.811299 4.501654 2.996311 4.436447 1.480256 21 O 4.462335 5.322773 4.065589 3.999999 2.309869 22 O 5.124745 6.029251 5.603159 3.044797 3.486889 23 O 4.486455 5.059776 3.098976 5.548822 2.435505 16 17 18 19 20 16 H 0.000000 17 C 2.189755 0.000000 18 H 2.632370 1.064846 0.000000 19 C 3.300987 1.482066 2.205227 0.000000 20 C 2.205426 2.318329 3.300561 2.291372 0.000000 21 O 3.270802 2.309192 3.270077 1.394665 1.395979 22 O 4.436665 2.436548 2.810277 1.191871 3.417943 23 O 2.813262 3.485805 4.437939 3.416488 1.191387 21 22 23 21 O 0.000000 22 O 2.266529 0.000000 23 O 2.265285 4.476529 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 0.917074 0.755161 1.456084 2 6 0 1.313200 1.371958 0.123879 3 6 0 1.393829 -1.340671 0.071918 4 6 0 0.969684 -0.802550 1.427911 5 1 0 1.639834 1.113203 2.181015 6 1 0 -0.046453 1.113690 1.783619 7 1 0 1.721374 -1.137334 2.134656 8 1 0 0.035246 -1.239154 1.745962 9 6 0 2.289864 0.748746 -0.636118 10 1 0 2.852138 1.313383 -1.354696 11 6 0 2.328743 -0.633183 -0.664206 12 1 0 2.922644 -1.135435 -1.403297 13 1 0 1.303987 -2.402518 -0.060854 14 1 0 1.169822 2.433003 0.039296 15 6 0 -0.362485 -0.688026 -1.136072 16 1 0 -0.081055 -1.298882 -1.961213 17 6 0 -0.379171 0.701401 -1.121557 18 1 0 -0.114203 1.333166 -1.936763 19 6 0 -1.457962 1.129923 -0.200092 20 6 0 -1.418784 -1.161077 -0.213244 21 8 0 -1.964429 -0.027205 0.391209 22 8 0 -1.866954 2.215061 0.075147 23 8 0 -1.789527 -2.260758 0.056300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064179 0.8998849 0.6855382 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3667620793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604431525 A.U. after 12 cycles Convg = 0.2742D-08 -V/T = 2.0021 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 -0.000018997 0.000044441 -0.000091239 2 6 0.003386192 0.004313142 0.009327023 3 6 0.005703802 -0.001897795 0.009504867 4 6 0.000023448 -0.000064863 0.000152199 5 1 -0.000024062 0.000016981 -0.000065531 6 1 -0.000032954 0.000006503 -0.000043382 7 1 -0.000023009 -0.000047475 0.000013119 8 1 -0.000019314 -0.000046457 -0.000128561 9 6 -0.000131442 -0.000060627 0.000161222 10 1 -0.000108873 -0.000104117 -0.000180917 11 6 0.000192230 0.000043573 -0.000012301 12 1 0.000033770 0.000070874 0.000111138 13 1 -0.000018583 -0.000007542 -0.000074266 14 1 0.000028817 0.000032828 -0.000006271 15 6 -0.005635190 0.001591222 -0.009688734 16 1 0.000122418 -0.000023518 0.000061352 17 6 -0.003255600 -0.004050217 -0.009336186 18 1 -0.000062588 0.000005623 0.000028107 19 6 0.000211611 -0.000546673 0.000178207 20 6 0.000154627 0.000000872 0.000017880 21 8 0.000033626 -0.000317768 0.000207727 22 8 -0.000202999 0.000671655 -0.000218439 23 8 -0.000356931 0.000369339 0.000082985 ------------------------------------------------------------------- Cartesian Forces: Max 0.009688734 RMS 0.002658001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010881400 RMS 0.001210123 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 15 DE= -5.06D-06 DEPred=-9.48D-06 R= 5.34D-01 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.1419D-01 1.3941D-01 Trust test= 5.34D-01 RLast= 4.65D-02 DXMaxT set to 4.84D-01 ITU= 1 1 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00171 0.00313 0.00584 0.00809 0.01218 Eigenvalues --- 0.01535 0.01709 0.01806 0.02347 0.02445 Eigenvalues --- 0.02929 0.03081 0.03548 0.04043 0.04663 Eigenvalues --- 0.04794 0.05028 0.05045 0.05728 0.06590 Eigenvalues --- 0.06987 0.07212 0.07836 0.08311 0.08496 Eigenvalues --- 0.08603 0.09754 0.10215 0.11399 0.11889 Eigenvalues --- 0.12709 0.14184 0.15393 0.15796 0.19248 Eigenvalues --- 0.21353 0.22082 0.24199 0.25063 0.25632 Eigenvalues --- 0.27129 0.27516 0.27987 0.28228 0.28925 Eigenvalues --- 0.29616 0.30012 0.30233 0.31462 0.31490 Eigenvalues --- 0.31563 0.31568 0.31577 0.31582 0.31584 Eigenvalues --- 0.31595 0.31947 0.32238 0.33827 0.90953 Eigenvalues --- 1.066331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-9.70272041D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74083 0.33433 -0.06605 -0.00912 Iteration 1 RMS(Cart)= 0.00634054 RMS(Int)= 0.00001584 Iteration 2 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87345 -0.00011 -0.00008 0.00006 -0.00001 2.87344 R2 2.94581 -0.00048 0.00000 -0.00006 -0.00007 2.94574 R3 2.04937 0.00005 -0.00001 0.00010 0.00009 2.04946 R4 2.03898 -0.00003 -0.00002 0.00007 0.00006 2.03904 R5 2.61839 -0.00040 0.00000 -0.00039 -0.00039 2.61800 R6 2.02961 -0.00002 -0.00001 0.00005 0.00004 2.02965 R7 4.16807 -0.01047 0.00000 0.00000 0.00000 4.16807 R8 2.87101 -0.00008 0.00006 0.00014 0.00020 2.87121 R9 2.61608 -0.00016 0.00022 -0.00061 -0.00039 2.61569 R10 2.02934 -0.00001 -0.00001 0.00007 0.00006 2.02940 R11 4.21279 -0.01088 0.00000 0.00000 0.00000 4.21279 R12 2.04981 0.00000 -0.00001 -0.00004 -0.00005 2.04977 R13 2.03964 -0.00010 0.00001 -0.00013 -0.00012 2.03952 R14 2.02767 0.00000 0.00000 0.00002 0.00002 2.02769 R15 2.61304 -0.00047 -0.00003 0.00040 0.00037 2.61341 R16 2.02759 0.00003 -0.00001 0.00007 0.00007 2.02766 R17 2.01165 0.00004 -0.00002 0.00005 0.00003 2.01168 R18 2.62597 0.00059 -0.00024 0.00063 0.00039 2.62636 R19 2.79728 0.00023 -0.00019 0.00096 0.00077 2.79805 R20 2.01227 -0.00007 -0.00002 0.00007 0.00005 2.01232 R21 2.80070 0.00000 -0.00008 0.00049 0.00040 2.80110 R22 2.63553 0.00004 -0.00014 0.00075 0.00061 2.63615 R23 2.25231 -0.00072 0.00006 -0.00007 -0.00002 2.25229 R24 2.63802 0.00029 0.00000 0.00044 0.00044 2.63846 R25 2.25140 0.00051 0.00031 -0.00086 -0.00055 2.25085 A1 1.96136 -0.00016 -0.00006 -0.00011 -0.00018 1.96118 A2 1.85262 0.00003 0.00002 -0.00012 -0.00009 1.85253 A3 1.94315 0.00011 0.00003 -0.00007 -0.00004 1.94310 A4 1.89600 0.00022 0.00007 -0.00031 -0.00024 1.89576 A5 1.94729 -0.00015 -0.00008 0.00063 0.00056 1.94785 A6 1.85722 -0.00002 0.00003 -0.00007 -0.00004 1.85718 A7 2.07343 0.00035 0.00004 -0.00120 -0.00116 2.07227 A8 2.02078 -0.00017 0.00004 -0.00006 -0.00002 2.02077 A9 1.74315 -0.00015 -0.00004 0.00034 0.00030 1.74345 A10 2.08891 -0.00016 -0.00005 0.00037 0.00032 2.08924 A11 1.66532 -0.00027 0.00007 0.00148 0.00154 1.66686 A12 1.72485 0.00039 -0.00010 0.00005 -0.00004 1.72481 A13 2.07386 0.00033 0.00018 0.00017 0.00035 2.07421 A14 2.02330 -0.00013 0.00004 -0.00026 -0.00022 2.02308 A15 1.73148 -0.00006 -0.00029 0.00187 0.00157 1.73305 A16 2.08988 -0.00019 -0.00004 0.00016 0.00012 2.09000 A17 1.66524 -0.00025 -0.00013 -0.00117 -0.00131 1.66393 A18 1.72801 0.00029 0.00004 -0.00079 -0.00074 1.72727 A19 1.96004 -0.00025 0.00006 0.00000 0.00005 1.96009 A20 1.89655 0.00018 0.00006 -0.00051 -0.00044 1.89611 A21 1.94945 -0.00007 -0.00005 -0.00015 -0.00020 1.94926 A22 1.85328 0.00010 -0.00001 -0.00013 -0.00013 1.85315 A23 1.94059 0.00013 -0.00008 0.00100 0.00093 1.94152 A24 1.85783 -0.00007 0.00001 -0.00027 -0.00026 1.85757 A25 2.09441 0.00007 -0.00005 0.00118 0.00112 2.09553 A26 2.07199 -0.00020 0.00005 -0.00013 -0.00008 2.07191 A27 2.09159 0.00009 0.00009 -0.00010 -0.00002 2.09158 A28 2.07254 -0.00021 -0.00009 0.00001 -0.00008 2.07246 A29 2.09540 0.00004 -0.00007 0.00009 0.00002 2.09542 A30 2.09137 0.00012 -0.00006 -0.00023 -0.00029 2.09108 A31 1.61455 -0.00020 -0.00062 0.00324 0.00262 1.61718 A32 1.87184 0.00053 0.00004 -0.00105 -0.00103 1.87081 A33 1.70199 -0.00021 0.00046 -0.00399 -0.00353 1.69846 A34 2.19571 -0.00007 0.00007 -0.00008 -0.00001 2.19570 A35 2.08117 0.00005 0.00002 0.00003 0.00005 2.08123 A36 1.88016 -0.00005 0.00002 0.00067 0.00069 1.88085 A37 1.87619 0.00050 -0.00001 0.00100 0.00098 1.87716 A38 1.63182 -0.00023 0.00006 -0.00192 -0.00185 1.62997 A39 1.69062 -0.00018 -0.00049 0.00336 0.00287 1.69349 A40 2.19227 -0.00003 0.00014 -0.00059 -0.00045 2.19182 A41 1.88004 -0.00009 0.00008 -0.00045 -0.00037 1.87967 A42 2.07781 0.00007 -0.00002 0.00000 -0.00002 2.07779 A43 1.86298 0.00015 0.00007 0.00055 0.00062 1.86360 A44 2.28710 -0.00001 -0.00001 -0.00042 -0.00043 2.28667 A45 2.13277 -0.00014 -0.00006 -0.00015 -0.00020 2.13257 A46 1.86428 -0.00004 0.00013 -0.00039 -0.00026 1.86402 A47 2.28906 -0.00002 -0.00004 0.00033 0.00029 2.28936 A48 2.12954 0.00006 -0.00011 0.00004 -0.00007 2.12947 A49 1.92664 0.00001 0.00004 0.00042 0.00045 1.92709 D1 -0.60487 -0.00022 0.00050 -0.00650 -0.00600 -0.61087 D2 3.00319 -0.00020 0.00045 -0.00469 -0.00424 2.99895 D3 1.17242 -0.00052 0.00057 -0.00491 -0.00435 1.16807 D4 1.46535 -0.00002 0.00057 -0.00702 -0.00645 1.45890 D5 -1.20978 -0.00001 0.00052 -0.00520 -0.00469 -1.21447 D6 -3.04056 -0.00032 0.00063 -0.00543 -0.00480 -3.04535 D7 -2.80383 0.00002 0.00063 -0.00720 -0.00657 -2.81040 D8 0.80423 0.00004 0.00058 -0.00539 -0.00481 0.79942 D9 -1.02654 -0.00028 0.00070 -0.00561 -0.00492 -1.03146 D10 -0.00807 0.00000 -0.00100 0.00781 0.00682 -0.00125 D11 2.03684 0.00009 -0.00093 0.00733 0.00641 2.04325 D12 -2.20205 0.00008 -0.00090 0.00659 0.00569 -2.19636 D13 -2.05261 -0.00008 -0.00103 0.00822 0.00719 -2.04542 D14 -0.00769 0.00001 -0.00096 0.00774 0.00678 -0.00092 D15 2.03660 0.00000 -0.00094 0.00700 0.00606 2.04267 D16 2.18864 -0.00011 -0.00107 0.00813 0.00706 2.19570 D17 -2.04963 -0.00001 -0.00100 0.00765 0.00665 -2.04298 D18 -0.00534 -0.00002 -0.00097 0.00691 0.00594 0.00060 D19 -2.73100 0.00006 0.00154 0.00494 0.00648 -2.72452 D20 0.65020 0.00023 0.00110 0.00054 0.00164 0.65184 D21 -0.07433 0.00006 0.00162 0.00292 0.00454 -0.06980 D22 -2.97632 0.00022 0.00119 -0.00149 -0.00030 -2.97662 D23 1.73005 0.00031 0.00154 0.00396 0.00550 1.73555 D24 -1.17194 0.00048 0.00110 -0.00044 0.00066 -1.17127 D25 -1.07757 -0.00012 0.00122 -0.00911 -0.00789 -1.08546 D26 2.95213 -0.00014 0.00104 -0.00792 -0.00688 2.94525 D27 0.86081 -0.00015 0.00111 -0.00805 -0.00694 0.85387 D28 1.02571 0.00014 0.00127 -0.00990 -0.00863 1.01708 D29 -1.22777 0.00011 0.00109 -0.00871 -0.00762 -1.23539 D30 2.96409 0.00010 0.00116 -0.00884 -0.00768 2.95641 D31 3.14119 -0.00001 0.00121 -0.00915 -0.00794 3.13326 D32 0.88771 -0.00003 0.00103 -0.00796 -0.00693 0.88078 D33 -1.20361 -0.00004 0.00110 -0.00809 -0.00699 -1.21060 D34 0.61675 0.00016 0.00021 -0.00444 -0.00423 0.61252 D35 -1.45382 0.00002 0.00010 -0.00373 -0.00363 -1.45745 D36 2.81554 -0.00003 0.00013 -0.00384 -0.00372 2.81182 D37 -2.98242 0.00014 0.00060 -0.00425 -0.00365 -2.98607 D38 1.23020 -0.00001 0.00049 -0.00355 -0.00306 1.22714 D39 -0.78362 -0.00005 0.00051 -0.00366 -0.00314 -0.78677 D40 -1.15361 0.00040 0.00049 -0.00421 -0.00372 -1.15733 D41 3.05901 0.00026 0.00038 -0.00351 -0.00313 3.05589 D42 1.04519 0.00021 0.00041 -0.00362 -0.00321 1.04198 D43 -0.64924 -0.00015 0.00144 -0.00170 -0.00026 -0.64950 D44 2.72572 0.00002 0.00251 -0.00104 0.00147 2.72720 D45 2.96762 -0.00014 0.00101 -0.00178 -0.00077 2.96685 D46 0.05940 0.00002 0.00208 -0.00112 0.00097 0.06037 D47 1.15935 -0.00029 0.00106 -0.00017 0.00088 1.16023 D48 -1.74887 -0.00012 0.00213 0.00049 0.00261 -1.74625 D49 -2.91918 0.00007 0.00114 -0.00874 -0.00760 -2.92677 D50 1.11582 0.00007 0.00132 -0.00973 -0.00841 1.10741 D51 -0.82595 0.00006 0.00111 -0.00864 -0.00753 -0.83348 D52 1.26273 -0.00020 0.00104 -0.00901 -0.00796 1.25477 D53 -0.98545 -0.00020 0.00122 -0.01000 -0.00877 -0.99422 D54 -2.92722 -0.00021 0.00101 -0.00891 -0.00789 -2.93511 D55 -0.85438 0.00000 0.00111 -0.00872 -0.00761 -0.86199 D56 -3.10256 -0.00001 0.00129 -0.00971 -0.00842 -3.11099 D57 1.23885 -0.00002 0.00108 -0.00862 -0.00754 1.23131 D58 -0.00425 -0.00006 -0.00202 0.00349 0.00147 -0.00278 D59 2.90452 -0.00023 -0.00309 0.00287 -0.00022 2.90430 D60 -2.90663 0.00011 -0.00244 -0.00109 -0.00352 -2.91015 D61 0.00214 -0.00007 -0.00351 -0.00170 -0.00521 -0.00307 D62 -0.02226 0.00002 -0.00157 0.01127 0.00970 -0.01255 D63 1.85786 0.00011 -0.00142 0.00921 0.00778 1.86564 D64 -1.82749 0.00005 -0.00105 0.00727 0.00623 -1.82126 D65 -1.87731 -0.00013 -0.00081 0.00785 0.00705 -1.87026 D66 0.00280 -0.00003 -0.00066 0.00579 0.00513 0.00793 D67 2.60064 -0.00010 -0.00028 0.00386 0.00358 2.60422 D68 1.79404 -0.00002 -0.00103 0.00663 0.00560 1.79964 D69 -2.60903 0.00008 -0.00088 0.00456 0.00368 -2.60535 D70 -0.01119 0.00001 -0.00051 0.00263 0.00212 -0.00907 D71 1.86287 0.00043 0.00204 -0.00177 0.00026 1.86312 D72 -1.25231 0.00037 0.00278 -0.00080 0.00197 -1.25034 D73 -2.72476 0.00008 0.00159 -0.00032 0.00127 -2.72349 D74 0.44325 0.00003 0.00233 0.00066 0.00299 0.44624 D75 -0.07210 -0.00005 0.00182 0.00076 0.00258 -0.06952 D76 3.09591 -0.00011 0.00255 0.00173 0.00429 3.10020 D77 -1.84456 -0.00040 -0.00080 -0.00736 -0.00814 -1.85271 D78 1.26928 -0.00037 -0.00066 -0.00812 -0.00877 1.26051 D79 0.09062 0.00005 -0.00098 -0.00509 -0.00607 0.08456 D80 -3.07872 0.00008 -0.00084 -0.00585 -0.00669 -3.08541 D81 2.73026 -0.00005 -0.00058 -0.00708 -0.00765 2.72261 D82 -0.43909 -0.00002 -0.00044 -0.00784 -0.00827 -0.44736 D83 -0.13936 -0.00010 0.00219 0.00562 0.00782 -0.13154 D84 3.02696 -0.00013 0.00207 0.00631 0.00838 3.03534 D85 0.13273 0.00009 -0.00249 -0.00412 -0.00661 0.12612 D86 -3.03232 0.00014 -0.00315 -0.00498 -0.00813 -3.04045 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.032141 0.001800 NO RMS Displacement 0.006341 0.001200 NO Predicted change in Energy=-6.262255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242779 -1.815040 0.102978 2 6 0 1.261345 -1.800884 -0.119525 3 6 0 0.213596 0.699073 0.018004 4 6 0 -0.844445 -0.379131 0.180927 5 1 0 -0.669694 -2.323260 -0.754727 6 1 0 -0.506048 -2.403601 0.968169 7 1 0 -1.538130 -0.248742 -0.642693 8 1 0 -1.414342 -0.234143 1.085919 9 6 0 1.807942 -0.804925 -0.912364 10 1 0 2.751334 -0.962169 -1.398809 11 6 0 1.274691 0.469069 -0.840529 12 1 0 1.808097 1.295537 -1.269175 13 1 0 -0.108597 1.705501 0.209267 14 1 0 1.753428 -2.752733 -0.045998 15 6 0 1.378036 0.346161 1.885986 16 1 0 1.915413 1.259252 1.782412 17 6 0 1.919758 -0.930646 1.797258 18 1 0 2.945019 -1.157833 1.620687 19 6 0 1.127707 -1.818588 2.681206 20 6 0 0.227862 0.285250 2.816446 21 8 0 0.071745 -1.054279 3.177970 22 8 0 1.261250 -2.970852 2.955046 23 8 0 -0.502347 1.136614 3.217303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520559 0.000000 3 C 2.556612 2.714125 0.000000 4 C 1.558818 2.558516 1.519381 0.000000 5 H 1.084528 2.098874 3.242192 2.164629 0.000000 6 H 1.079013 2.161024 3.323746 2.198350 1.732514 7 H 2.165006 3.243442 2.098433 1.084690 2.251745 8 H 2.199538 3.326721 2.159054 1.079265 2.882167 9 C 2.501341 1.385386 2.381078 2.900301 2.910132 10 H 3.456511 2.135433 3.347716 3.970532 3.737759 11 C 2.900013 2.381745 1.384162 2.500711 3.403688 12 H 3.970465 3.347903 2.134253 3.455907 4.415857 13 H 3.524700 3.778833 1.073912 2.210875 4.180314 14 H 2.210499 1.074043 3.780230 3.526248 2.560911 15 C 3.236812 2.940322 2.229310 2.893561 4.276958 16 H 4.114555 3.661912 2.514581 3.586902 5.094530 17 C 2.886054 2.205647 2.955117 3.249233 3.893233 18 H 3.591298 2.505316 3.671153 4.127872 4.479616 19 C 2.919847 2.803974 3.777149 3.494684 3.910368 20 C 3.463472 3.746995 2.828909 2.921850 4.512561 21 O 3.183278 3.584137 3.616593 3.205853 4.198350 22 O 3.425244 3.289653 4.815822 4.341279 4.232060 23 O 4.298681 4.782669 3.307496 3.410878 5.270270 6 7 8 9 10 6 H 0.000000 7 H 2.881578 0.000000 8 H 2.354870 1.733101 0.000000 9 C 3.383300 3.402684 3.834324 0.000000 10 H 4.276780 4.413637 4.904768 1.073006 0.000000 11 C 3.833361 2.909700 3.381805 1.382960 2.130866 12 H 4.903529 3.738250 4.274401 2.130553 2.450253 13 H 4.197454 2.566801 2.497140 3.351628 4.228661 14 H 2.501132 4.178561 4.202296 2.132490 2.456019 15 C 3.457362 3.905401 2.962133 3.056237 3.793093 16 H 4.465754 4.481310 3.715184 3.396203 3.969086 17 C 2.956606 4.286648 3.479560 2.714841 3.302629 18 H 3.726605 5.103721 4.488118 2.798899 3.032022 19 C 2.438420 4.540860 3.393732 3.795257 4.473940 20 C 3.344350 3.920398 2.441583 4.193943 5.068761 21 O 2.652873 4.223512 2.694022 4.450549 5.304298 22 O 2.718970 5.309439 4.259343 4.466203 5.021077 23 O 4.194251 4.229850 2.693233 5.114798 6.024933 11 12 13 14 15 11 C 0.000000 12 H 1.072991 0.000000 13 H 2.131741 2.455112 0.000000 14 H 3.352682 4.229378 4.838196 0.000000 15 C 2.731240 3.322847 2.620929 3.671052 0.000000 16 H 2.813314 3.053689 2.602025 4.411954 1.064536 17 C 3.055035 3.790960 3.685812 2.597163 1.389810 18 H 3.390338 3.957641 4.417619 2.596427 2.188108 19 C 4.202094 5.076043 4.478630 2.949881 2.319736 20 C 3.808295 4.495567 2.987925 4.444129 1.480664 21 O 4.462735 5.321058 4.057352 4.013324 2.310162 22 O 5.122463 6.028695 5.593215 3.048948 3.486991 23 O 4.479898 5.048950 3.086576 5.555598 2.435787 16 17 18 19 20 16 H 0.000000 17 C 2.189953 0.000000 18 H 2.632212 1.064871 0.000000 19 C 3.301728 1.482278 2.205429 0.000000 20 C 2.205841 2.319410 3.300798 2.292192 0.000000 21 O 3.270951 2.310152 3.269794 1.394990 1.396213 22 O 4.438106 2.436503 2.811162 1.191862 3.418962 23 O 2.814163 3.486644 4.438243 3.417264 1.191097 21 22 23 21 O 0.000000 22 O 2.266687 0.000000 23 O 2.265202 4.477760 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 0.926762 0.765752 1.450416 2 6 0 1.324551 1.367056 0.111650 3 6 0 1.381475 -1.346326 0.083439 4 6 0 0.960502 -0.792617 1.434256 5 1 0 1.657265 1.120472 2.169262 6 1 0 -0.030706 1.139000 1.779371 7 1 0 1.706681 -1.130603 2.145265 8 1 0 0.020377 -1.215182 1.754285 9 6 0 2.295487 0.728900 -0.642892 10 1 0 2.865702 1.282174 -1.364061 11 6 0 2.322855 -0.653705 -0.658171 12 1 0 2.912112 -1.167466 -1.393110 13 1 0 1.282244 -2.408496 -0.039984 14 1 0 1.189825 2.428472 0.017774 15 6 0 -0.366154 -0.690207 -1.135217 16 1 0 -0.085694 -1.304283 -1.958315 17 6 0 -0.376240 0.699520 -1.123900 18 1 0 -0.110458 1.327760 -1.941595 19 6 0 -1.452142 1.134814 -0.201890 20 6 0 -1.425576 -1.157201 -0.212230 21 8 0 -1.969125 -0.019274 0.387012 22 8 0 -1.851629 2.222865 0.075765 23 8 0 -1.798804 -2.254562 0.062016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059975 0.9000122 0.6855288 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3025655047 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604436347 A.U. after 12 cycles Convg = 0.3565D-08 -V/T = 2.0021 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 -0.000013110 0.000077430 -0.000044017 2 6 0.003257346 0.004115308 0.009476868 3 6 0.005590772 -0.001719569 0.009716365 4 6 0.000037198 -0.000095433 0.000110367 5 1 0.000013615 -0.000003028 -0.000038480 6 1 0.000025796 -0.000004829 0.000038941 7 1 -0.000030688 -0.000010363 0.000011464 8 1 0.000021603 0.000022481 -0.000072228 9 6 -0.000256592 0.000209431 -0.000309968 10 1 0.000008148 -0.000076314 0.000085542 11 6 0.000559036 -0.000224712 -0.000068875 12 1 -0.000047724 0.000056422 0.000038157 13 1 -0.000012177 -0.000026504 -0.000062671 14 1 0.000015964 0.000049036 -0.000055371 15 6 -0.005947374 0.001376365 -0.009586932 16 1 0.000082227 -0.000019069 0.000018667 17 6 -0.003359696 -0.003770309 -0.009262012 18 1 -0.000074579 -0.000032576 -0.000008911 19 6 0.000071572 -0.000331384 0.000237888 20 6 0.000660592 -0.000680952 -0.000241219 21 8 0.000115731 -0.000372472 -0.000235485 22 8 -0.000170245 0.000674352 -0.000101440 23 8 -0.000547414 0.000786687 0.000353350 ------------------------------------------------------------------- Cartesian Forces: Max 0.009716365 RMS 0.002664790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011017637 RMS 0.001225146 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 15 16 DE= -4.82D-06 DEPred=-6.26D-06 R= 7.70D-01 SS= 1.41D+00 RLast= 5.47D-02 DXNew= 8.1419D-01 1.6403D-01 Trust test= 7.70D-01 RLast= 5.47D-02 DXMaxT set to 4.84D-01 ITU= 1 1 1 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00096 0.00392 0.00573 0.00970 0.01302 Eigenvalues --- 0.01546 0.01741 0.01820 0.02356 0.02441 Eigenvalues --- 0.02923 0.03097 0.03546 0.04028 0.04624 Eigenvalues --- 0.04837 0.05046 0.05144 0.05732 0.06648 Eigenvalues --- 0.06995 0.07218 0.07841 0.08343 0.08492 Eigenvalues --- 0.08595 0.09752 0.10211 0.11397 0.11875 Eigenvalues --- 0.12815 0.14203 0.15401 0.16143 0.19130 Eigenvalues --- 0.21411 0.22219 0.24448 0.25114 0.25654 Eigenvalues --- 0.27055 0.27543 0.28061 0.28207 0.28962 Eigenvalues --- 0.29699 0.30112 0.31142 0.31462 0.31494 Eigenvalues --- 0.31563 0.31573 0.31578 0.31583 0.31585 Eigenvalues --- 0.31754 0.32007 0.32352 0.38269 0.95025 Eigenvalues --- 1.079191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.02127174D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83006 0.27181 0.03387 -0.05766 -0.07807 Iteration 1 RMS(Cart)= 0.00575031 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87344 -0.00018 -0.00001 -0.00023 -0.00024 2.87320 R2 2.94574 -0.00044 0.00011 -0.00018 -0.00007 2.94567 R3 2.04946 0.00003 -0.00004 0.00011 0.00006 2.04952 R4 2.03904 0.00003 0.00001 0.00008 0.00009 2.03913 R5 2.61800 -0.00017 0.00000 -0.00028 -0.00029 2.61771 R6 2.02965 -0.00004 -0.00001 -0.00010 -0.00011 2.02954 R7 4.16807 -0.01056 0.00000 0.00000 0.00000 4.16807 R8 2.87121 -0.00014 0.00000 0.00027 0.00027 2.87148 R9 2.61569 0.00013 0.00007 0.00026 0.00033 2.61602 R10 2.02940 -0.00003 0.00000 -0.00007 -0.00006 2.02934 R11 4.21279 -0.01102 0.00000 0.00000 0.00000 4.21279 R12 2.04977 0.00001 -0.00002 -0.00004 -0.00006 2.04971 R13 2.03952 -0.00007 0.00001 -0.00025 -0.00023 2.03928 R14 2.02769 -0.00002 0.00000 -0.00008 -0.00009 2.02760 R15 2.61341 -0.00062 0.00013 -0.00039 -0.00025 2.61316 R16 2.02766 0.00000 -0.00002 0.00001 -0.00001 2.02765 R17 2.01168 0.00002 -0.00007 0.00006 0.00000 2.01168 R18 2.62636 0.00032 -0.00032 -0.00027 -0.00060 2.62576 R19 2.79805 -0.00006 -0.00102 0.00053 -0.00049 2.79755 R20 2.01232 -0.00006 0.00003 -0.00015 -0.00012 2.01219 R21 2.80110 -0.00008 -0.00020 0.00041 0.00021 2.80131 R22 2.63615 -0.00029 -0.00034 -0.00002 -0.00035 2.63579 R23 2.25229 -0.00069 0.00018 -0.00046 -0.00028 2.25201 R24 2.63846 0.00010 -0.00035 0.00038 0.00004 2.63850 R25 2.25085 0.00102 0.00006 0.00002 0.00008 2.25093 A1 1.96118 -0.00017 0.00003 -0.00029 -0.00027 1.96091 A2 1.85253 0.00002 0.00004 -0.00016 -0.00012 1.85242 A3 1.94310 0.00007 -0.00016 -0.00019 -0.00034 1.94276 A4 1.89576 0.00024 0.00014 -0.00012 0.00003 1.89578 A5 1.94785 -0.00011 -0.00002 0.00055 0.00052 1.94837 A6 1.85718 -0.00001 -0.00001 0.00019 0.00018 1.85736 A7 2.07227 0.00040 0.00011 -0.00113 -0.00101 2.07125 A8 2.02077 -0.00016 -0.00004 0.00016 0.00012 2.02089 A9 1.74345 -0.00028 -0.00024 -0.00016 -0.00041 1.74304 A10 2.08924 -0.00019 0.00009 -0.00001 0.00008 2.08932 A11 1.66686 -0.00022 0.00010 0.00190 0.00199 1.66885 A12 1.72481 0.00042 -0.00021 0.00029 0.00009 1.72489 A13 2.07421 0.00035 0.00006 0.00079 0.00085 2.07507 A14 2.02308 -0.00015 -0.00002 -0.00016 -0.00018 2.02291 A15 1.73305 -0.00019 -0.00011 0.00091 0.00079 1.73384 A16 2.09000 -0.00016 0.00010 0.00006 0.00016 2.09015 A17 1.66393 -0.00020 0.00001 -0.00214 -0.00214 1.66179 A18 1.72727 0.00033 -0.00021 -0.00022 -0.00041 1.72685 A19 1.96009 -0.00023 -0.00004 0.00027 0.00022 1.96031 A20 1.89611 0.00019 0.00019 -0.00047 -0.00028 1.89583 A21 1.94926 -0.00004 -0.00012 -0.00001 -0.00014 1.94912 A22 1.85315 0.00010 0.00007 -0.00009 -0.00002 1.85313 A23 1.94152 0.00005 -0.00008 0.00057 0.00049 1.94201 A24 1.85757 -0.00005 0.00001 -0.00033 -0.00032 1.85725 A25 2.09553 0.00001 0.00007 -0.00012 -0.00004 2.09548 A26 2.07191 -0.00021 -0.00010 -0.00004 -0.00015 2.07176 A27 2.09158 0.00014 -0.00015 -0.00013 -0.00028 2.09129 A28 2.07246 -0.00022 0.00005 0.00012 0.00016 2.07261 A29 2.09542 0.00003 0.00015 -0.00030 -0.00014 2.09527 A30 2.09108 0.00016 -0.00012 0.00024 0.00012 2.09120 A31 1.61718 -0.00021 -0.00019 0.00290 0.00271 1.61989 A32 1.87081 0.00058 0.00000 -0.00109 -0.00111 1.86970 A33 1.69846 -0.00022 -0.00014 -0.00264 -0.00277 1.69570 A34 2.19570 -0.00010 0.00025 -0.00041 -0.00015 2.19555 A35 2.08123 0.00009 -0.00005 0.00003 -0.00003 2.08120 A36 1.88085 -0.00007 -0.00003 0.00057 0.00054 1.88138 A37 1.87716 0.00054 0.00011 0.00119 0.00127 1.87844 A38 1.62997 -0.00023 -0.00003 -0.00169 -0.00171 1.62825 A39 1.69349 -0.00023 -0.00015 0.00221 0.00207 1.69556 A40 2.19182 -0.00004 0.00005 -0.00018 -0.00013 2.19169 A41 1.87967 -0.00008 -0.00003 -0.00054 -0.00057 1.87910 A42 2.07779 0.00008 0.00001 -0.00001 0.00000 2.07779 A43 1.86360 0.00012 -0.00014 0.00013 -0.00002 1.86358 A44 2.28667 0.00006 0.00004 0.00018 0.00022 2.28689 A45 2.13257 -0.00018 0.00013 -0.00032 -0.00019 2.13238 A46 1.86402 0.00000 0.00022 -0.00078 -0.00057 1.86345 A47 2.28936 -0.00008 -0.00005 0.00002 -0.00003 2.28933 A48 2.12947 0.00009 -0.00017 0.00079 0.00063 2.13010 A49 1.92709 0.00001 -0.00020 -0.00016 -0.00037 1.92673 D1 -0.61087 -0.00018 0.00004 -0.00552 -0.00548 -0.61635 D2 2.99895 -0.00021 -0.00033 -0.00342 -0.00376 2.99519 D3 1.16807 -0.00049 0.00005 -0.00372 -0.00368 1.16439 D4 1.45890 0.00003 0.00025 -0.00592 -0.00567 1.45323 D5 -1.21447 0.00000 -0.00013 -0.00383 -0.00395 -1.21842 D6 -3.04535 -0.00028 0.00026 -0.00412 -0.00387 -3.04922 D7 -2.81040 0.00005 0.00018 -0.00588 -0.00570 -2.81609 D8 0.79942 0.00002 -0.00020 -0.00378 -0.00398 0.79544 D9 -1.03146 -0.00026 0.00019 -0.00408 -0.00389 -1.03536 D10 -0.00125 -0.00003 -0.00001 0.00579 0.00579 0.00453 D11 2.04325 0.00008 0.00018 0.00554 0.00572 2.04896 D12 -2.19636 0.00012 0.00024 0.00483 0.00507 -2.19129 D13 -2.04542 -0.00010 -0.00016 0.00623 0.00607 -2.03934 D14 -0.00092 0.00001 0.00003 0.00598 0.00600 0.00509 D15 2.04267 0.00004 0.00009 0.00527 0.00536 2.04802 D16 2.19570 -0.00016 -0.00022 0.00576 0.00553 2.20123 D17 -2.04298 -0.00005 -0.00003 0.00550 0.00546 -2.03752 D18 0.00060 -0.00002 0.00003 0.00479 0.00482 0.00542 D19 -2.72452 -0.00008 -0.00094 0.00255 0.00161 -2.72292 D20 0.65184 0.00019 -0.00008 0.00397 0.00389 0.65574 D21 -0.06980 -0.00003 -0.00058 0.00039 -0.00019 -0.06998 D22 -2.97662 0.00024 0.00028 0.00182 0.00210 -2.97452 D23 1.73555 0.00029 -0.00074 0.00189 0.00115 1.73670 D24 -1.17127 0.00056 0.00012 0.00331 0.00344 -1.16784 D25 -1.08546 -0.00014 -0.00023 -0.00688 -0.00711 -1.09258 D26 2.94525 -0.00017 -0.00031 -0.00630 -0.00661 2.93864 D27 0.85387 -0.00018 -0.00030 -0.00630 -0.00660 0.84727 D28 1.01708 0.00016 -0.00014 -0.00759 -0.00774 1.00934 D29 -1.23539 0.00013 -0.00022 -0.00702 -0.00724 -1.24263 D30 2.95641 0.00012 -0.00020 -0.00702 -0.00722 2.94918 D31 3.13326 -0.00001 -0.00007 -0.00708 -0.00716 3.12610 D32 0.88078 -0.00004 -0.00014 -0.00651 -0.00665 0.87413 D33 -1.21060 -0.00005 -0.00013 -0.00651 -0.00664 -1.21724 D34 0.61252 0.00014 -0.00009 -0.00512 -0.00520 0.60732 D35 -1.45745 -0.00003 -0.00034 -0.00464 -0.00498 -1.46243 D36 2.81182 -0.00005 -0.00035 -0.00448 -0.00483 2.80699 D37 -2.98607 0.00017 0.00025 -0.00356 -0.00331 -2.98938 D38 1.22714 -0.00001 0.00000 -0.00308 -0.00308 1.22406 D39 -0.78677 -0.00002 -0.00001 -0.00292 -0.00293 -0.78970 D40 -1.15733 0.00040 -0.00005 -0.00336 -0.00340 -1.16073 D41 3.05589 0.00022 -0.00030 -0.00288 -0.00317 3.05271 D42 1.04198 0.00021 -0.00032 -0.00272 -0.00303 1.03895 D43 -0.64950 -0.00010 0.00008 0.00350 0.00358 -0.64593 D44 2.72720 0.00005 -0.00029 0.00319 0.00290 2.73010 D45 2.96685 -0.00014 -0.00024 0.00193 0.00168 2.96853 D46 0.06037 0.00002 -0.00061 0.00162 0.00101 0.06138 D47 1.16023 -0.00036 -0.00003 0.00347 0.00343 1.16366 D48 -1.74625 -0.00021 -0.00040 0.00317 0.00276 -1.74349 D49 -2.92677 0.00011 0.00011 -0.00665 -0.00654 -2.93332 D50 1.10741 0.00013 -0.00009 -0.00713 -0.00721 1.10020 D51 -0.83348 0.00014 0.00000 -0.00646 -0.00645 -0.83993 D52 1.25477 -0.00016 0.00006 -0.00713 -0.00706 1.24771 D53 -0.99422 -0.00014 -0.00013 -0.00761 -0.00773 -1.00196 D54 -2.93511 -0.00013 -0.00004 -0.00694 -0.00698 -2.94209 D55 -0.86199 -0.00001 0.00001 -0.00663 -0.00663 -0.86862 D56 -3.11099 0.00001 -0.00019 -0.00711 -0.00730 -3.11828 D57 1.23131 0.00002 -0.00010 -0.00644 -0.00654 1.22477 D58 -0.00278 -0.00006 0.00000 -0.00286 -0.00286 -0.00564 D59 2.90430 -0.00023 0.00041 -0.00263 -0.00222 2.90207 D60 -2.91015 0.00023 0.00083 -0.00144 -0.00061 -2.91076 D61 -0.00307 0.00006 0.00124 -0.00121 0.00003 -0.00304 D62 -0.01255 0.00000 0.00020 0.00819 0.00839 -0.00416 D63 1.86564 0.00012 0.00028 0.00682 0.00709 1.87273 D64 -1.82126 0.00007 0.00033 0.00545 0.00578 -1.81548 D65 -1.87026 -0.00015 0.00032 0.00543 0.00576 -1.86450 D66 0.00793 -0.00003 0.00040 0.00406 0.00446 0.01239 D67 2.60422 -0.00008 0.00045 0.00269 0.00314 2.60737 D68 1.79964 -0.00003 0.00003 0.00502 0.00505 1.80469 D69 -2.60535 0.00009 0.00011 0.00364 0.00375 -2.60161 D70 -0.00907 0.00004 0.00016 0.00227 0.00243 -0.00663 D71 1.86312 0.00039 -0.00094 -0.00717 -0.00812 1.85500 D72 -1.25034 0.00033 -0.00114 -0.00825 -0.00941 -1.25975 D73 -2.72349 0.00003 -0.00126 -0.00532 -0.00658 -2.73006 D74 0.44624 -0.00002 -0.00146 -0.00640 -0.00786 0.43837 D75 -0.06952 -0.00014 -0.00088 -0.00511 -0.00598 -0.07550 D76 3.10020 -0.00019 -0.00108 -0.00619 -0.00727 3.09294 D77 -1.85271 -0.00037 0.00055 -0.00061 -0.00005 -1.85276 D78 1.26051 -0.00035 0.00161 -0.00142 0.00020 1.26072 D79 0.08456 0.00010 0.00060 0.00139 0.00199 0.08655 D80 -3.08541 0.00012 0.00166 0.00059 0.00224 -3.08317 D81 2.72261 0.00001 0.00067 0.00008 0.00074 2.72335 D82 -0.44736 0.00003 0.00173 -0.00073 0.00100 -0.44636 D83 -0.13154 -0.00020 -0.00116 -0.00479 -0.00594 -0.13749 D84 3.03534 -0.00022 -0.00210 -0.00408 -0.00617 3.02917 D85 0.12612 0.00021 0.00129 0.00609 0.00737 0.13349 D86 -3.04045 0.00026 0.00147 0.00704 0.00850 -3.03194 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.023884 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-3.801738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240143 -1.818660 0.099212 2 6 0 1.264078 -1.800727 -0.121489 3 6 0 0.211324 0.696799 0.019863 4 6 0 -0.843991 -0.384092 0.183978 5 1 0 -0.665120 -2.322950 -0.761807 6 1 0 -0.503035 -2.412502 0.960963 7 1 0 -1.541226 -0.252733 -0.636444 8 1 0 -1.410833 -0.243203 1.091386 9 6 0 1.807747 -0.803082 -0.913956 10 1 0 2.751210 -0.957777 -1.400980 11 6 0 1.273142 0.470015 -0.838914 12 1 0 1.805445 1.298202 -1.265597 13 1 0 -0.113027 1.702239 0.212481 14 1 0 1.758336 -2.751453 -0.048883 15 6 0 1.381009 0.346725 1.885099 16 1 0 1.921983 1.257422 1.779216 17 6 0 1.917421 -0.932069 1.797743 18 1 0 2.942146 -1.163440 1.623900 19 6 0 1.119847 -1.815728 2.681202 20 6 0 0.231403 0.292495 2.816257 21 8 0 0.065276 -1.046989 3.173537 22 8 0 1.248611 -2.967714 2.957838 23 8 0 -0.490763 1.148851 3.221156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520431 0.000000 3 C 2.556883 2.714021 0.000000 4 C 1.558783 2.558147 1.519522 0.000000 5 H 1.084559 2.098698 3.240069 2.164642 0.000000 6 H 1.079062 2.160708 3.326219 2.198727 1.732694 7 H 2.164748 3.245180 2.098518 1.084659 2.251461 8 H 2.199316 3.324469 2.159435 1.079143 2.883706 9 C 2.500352 1.385235 2.381224 2.900469 2.906582 10 H 3.455414 2.135234 3.347752 3.970727 3.734107 11 C 2.899680 2.381396 1.384336 2.501611 3.400509 12 H 3.970133 3.347450 2.134318 3.457006 4.412509 13 H 3.525014 3.778720 1.073879 2.210859 4.178061 14 H 2.210419 1.073985 3.780003 3.525724 2.562229 15 C 3.241361 2.941364 2.229310 2.894570 4.280179 16 H 4.118189 3.660300 2.517137 3.590259 5.095976 17 C 2.885504 2.205647 2.953784 3.244983 3.892990 18 H 3.589003 2.503683 3.672985 4.124995 4.477547 19 C 2.918262 2.806440 3.771065 3.484590 3.911227 20 C 3.472991 3.752113 2.825542 2.922865 4.521820 21 O 3.184373 3.586425 3.606631 3.194317 4.201010 22 O 3.421762 3.293077 4.810023 4.329941 4.232476 23 O 4.314565 4.790904 3.308407 3.420400 5.286568 6 7 8 9 10 6 H 0.000000 7 H 2.879957 0.000000 8 H 2.355199 1.732769 0.000000 9 C 3.383085 3.405219 3.833291 0.000000 10 H 4.276109 4.416629 4.903581 1.072961 0.000000 11 C 3.834483 2.912735 3.382079 1.382827 2.130538 12 H 4.904688 3.741849 4.275014 2.130505 2.449947 13 H 4.200408 2.565607 2.498304 3.351846 4.228806 14 H 2.499695 4.180424 4.199424 2.132356 2.455858 15 C 3.466552 3.906020 2.961821 3.055957 3.791767 16 H 4.474214 4.484395 3.719227 3.392920 3.963379 17 C 2.958123 4.283574 3.471420 2.716980 3.305707 18 H 3.724098 5.102858 4.480941 2.803111 3.037869 19 C 2.439079 4.531119 3.377083 3.797870 4.479021 20 C 3.361328 3.919264 2.441126 4.195193 5.069290 21 O 2.661407 4.210421 2.675878 4.450089 5.305507 22 O 2.713676 5.298413 4.240194 4.470912 5.029607 23 O 4.218040 4.236624 2.705599 5.117846 6.025978 11 12 13 14 15 11 C 0.000000 12 H 1.072986 0.000000 13 H 2.131965 2.455299 0.000000 14 H 3.352226 4.228749 4.837943 0.000000 15 C 2.728935 3.318485 2.620537 3.671699 0.000000 16 H 2.809913 3.047316 2.606490 4.409060 1.064533 17 C 3.054979 3.790871 3.684476 2.597210 1.389491 18 H 3.393995 3.962444 4.420216 2.592565 2.187687 19 C 4.199921 5.073837 4.471091 2.955777 2.319092 20 C 3.804867 4.488941 2.980883 4.450413 1.480402 21 O 4.456456 5.313569 4.044490 4.019408 2.309472 22 O 5.121905 6.028723 5.585652 3.057280 3.486231 23 O 4.478431 5.042403 3.082377 5.564529 2.435566 16 17 18 19 20 16 H 0.000000 17 C 2.189574 0.000000 18 H 2.631621 1.064807 0.000000 19 C 3.301704 1.482389 2.205479 0.000000 20 C 2.205583 2.319394 3.299938 2.291763 0.000000 21 O 3.271360 2.310077 3.269757 1.394802 1.396232 22 O 4.437832 2.436591 2.811202 1.191713 3.418146 23 O 2.812884 3.486500 4.436528 3.416774 1.191139 21 22 23 21 O 0.000000 22 O 2.266273 0.000000 23 O 2.265648 4.476703 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 0.936223 0.775640 1.444440 2 6 0 1.336540 1.361246 0.099627 3 6 0 1.369452 -1.352571 0.095113 4 6 0 0.951707 -0.783061 1.440511 5 1 0 1.673440 1.127480 2.157875 6 1 0 -0.015648 1.163194 1.773253 7 1 0 1.692227 -1.123902 2.156013 8 1 0 0.006194 -1.191877 1.762106 9 6 0 2.302140 0.708247 -0.648760 10 1 0 2.876933 1.250151 -1.374845 11 6 0 2.316215 -0.674500 -0.653383 12 1 0 2.899693 -1.199670 -1.384852 13 1 0 1.260897 -2.414861 -0.018779 14 1 0 1.210657 2.422798 -0.003838 15 6 0 -0.370178 -0.692857 -1.133011 16 1 0 -0.091950 -1.310860 -1.953921 17 6 0 -0.372581 0.696614 -1.125953 18 1 0 -0.105846 1.320714 -1.946420 19 6 0 -1.444721 1.139894 -0.203188 20 6 0 -1.432423 -1.151827 -0.209662 21 8 0 -1.964664 -0.009609 0.391603 22 8 0 -1.839647 2.230363 0.070838 23 8 0 -1.815794 -2.246268 0.062435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060920 0.8999778 0.6856564 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3500179821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604438073 A.U. after 11 cycles Convg = 0.9256D-08 -V/T = 2.0021 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 -0.000020202 0.000038284 0.000041573 2 6 0.003009557 0.003961345 0.009414391 3 6 0.005872990 -0.001710540 0.009690922 4 6 0.000062635 -0.000053045 -0.000012129 5 1 0.000011578 -0.000001623 -0.000011842 6 1 -0.000009290 0.000037199 0.000035762 7 1 -0.000027309 0.000009190 -0.000019174 8 1 0.000021550 0.000012289 0.000004202 9 6 0.000182234 0.000318506 -0.000039115 10 1 0.000057707 -0.000073956 0.000073312 11 6 0.000083686 -0.000143827 -0.000185869 12 1 -0.000101287 0.000053386 -0.000025291 13 1 0.000018268 0.000009167 -0.000044961 14 1 0.000018945 -0.000000379 -0.000104189 15 6 -0.006059921 0.001619254 -0.009649871 16 1 0.000060890 -0.000014317 0.000015184 17 6 -0.003197244 -0.004046871 -0.009196156 18 1 -0.000009449 -0.000037327 -0.000021469 19 6 0.000094741 -0.000245231 0.000005790 20 6 0.000579630 -0.000553229 -0.000204352 21 8 0.000063302 -0.000164879 0.000111477 22 8 -0.000132962 0.000365561 -0.000115934 23 8 -0.000580049 0.000621044 0.000237738 ------------------------------------------------------------------- Cartesian Forces: Max 0.009690922 RMS 0.002665799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011028763 RMS 0.001223222 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 15 16 17 DE= -1.73D-06 DEPred=-3.80D-06 R= 4.54D-01 Trust test= 4.54D-01 RLast= 4.93D-02 DXMaxT set to 4.84D-01 ITU= 0 1 1 1 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00072 0.00511 0.00625 0.01202 0.01297 Eigenvalues --- 0.01539 0.01860 0.02174 0.02351 0.02444 Eigenvalues --- 0.02918 0.03104 0.03555 0.04026 0.04665 Eigenvalues --- 0.04846 0.05064 0.05117 0.05772 0.06670 Eigenvalues --- 0.06993 0.07233 0.07845 0.08340 0.08502 Eigenvalues --- 0.08596 0.09742 0.10216 0.11402 0.11891 Eigenvalues --- 0.12869 0.14198 0.15392 0.16304 0.19112 Eigenvalues --- 0.21547 0.22229 0.24681 0.25138 0.25788 Eigenvalues --- 0.27066 0.27635 0.28192 0.28371 0.29109 Eigenvalues --- 0.29683 0.30043 0.31454 0.31473 0.31501 Eigenvalues --- 0.31564 0.31576 0.31584 0.31585 0.31602 Eigenvalues --- 0.31949 0.32071 0.32851 0.38076 0.94893 Eigenvalues --- 1.034511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.10389026D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65918 0.36332 -0.04372 -0.04358 0.06480 Iteration 1 RMS(Cart)= 0.00189661 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87320 -0.00015 0.00008 -0.00008 0.00000 2.87320 R2 2.94567 -0.00042 0.00000 -0.00011 -0.00011 2.94556 R3 2.04952 0.00001 -0.00001 0.00002 0.00001 2.04953 R4 2.03913 0.00001 -0.00004 0.00007 0.00004 2.03917 R5 2.61771 0.00000 0.00011 0.00027 0.00038 2.61809 R6 2.02954 0.00000 0.00004 -0.00008 -0.00004 2.02949 R7 4.16807 -0.01056 0.00000 0.00000 0.00000 4.16807 R8 2.87148 -0.00016 -0.00008 -0.00002 -0.00010 2.87138 R9 2.61602 -0.00005 -0.00012 0.00053 0.00041 2.61642 R10 2.02934 0.00000 0.00002 -0.00006 -0.00004 2.02929 R11 4.21279 -0.01103 0.00000 0.00000 0.00000 4.21279 R12 2.04971 0.00003 0.00003 0.00001 0.00004 2.04975 R13 2.03928 -0.00001 0.00005 -0.00011 -0.00006 2.03922 R14 2.02760 0.00003 0.00004 -0.00003 0.00001 2.02761 R15 2.61316 -0.00045 0.00016 -0.00041 -0.00025 2.61291 R16 2.02765 0.00000 0.00002 -0.00003 -0.00002 2.02763 R17 2.01168 0.00002 0.00001 0.00000 0.00002 2.01169 R18 2.62576 0.00063 0.00006 -0.00051 -0.00045 2.62531 R19 2.79755 0.00004 0.00012 -0.00025 -0.00013 2.79742 R20 2.01219 0.00000 0.00003 -0.00009 -0.00006 2.01213 R21 2.80131 -0.00008 -0.00010 0.00003 -0.00008 2.80123 R22 2.63579 -0.00003 0.00007 -0.00032 -0.00024 2.63555 R23 2.25201 -0.00039 -0.00005 -0.00015 -0.00020 2.25182 R24 2.63850 0.00013 -0.00001 0.00019 0.00018 2.63867 R25 2.25093 0.00088 0.00007 0.00081 0.00087 2.25180 A1 1.96091 -0.00021 0.00008 0.00000 0.00008 1.96099 A2 1.85242 0.00004 0.00006 -0.00008 -0.00003 1.85239 A3 1.94276 0.00010 0.00015 -0.00032 -0.00017 1.94260 A4 1.89578 0.00022 -0.00003 0.00016 0.00012 1.89591 A5 1.94837 -0.00011 -0.00021 0.00005 -0.00016 1.94821 A6 1.85736 -0.00002 -0.00005 0.00023 0.00018 1.85753 A7 2.07125 0.00039 0.00031 -0.00001 0.00030 2.07155 A8 2.02089 -0.00015 -0.00006 0.00027 0.00021 2.02110 A9 1.74304 -0.00027 0.00027 -0.00076 -0.00049 1.74255 A10 2.08932 -0.00019 -0.00006 -0.00029 -0.00035 2.08897 A11 1.66885 -0.00025 -0.00069 0.00050 -0.00019 1.66866 A12 1.72489 0.00041 0.00003 0.00030 0.00033 1.72522 A13 2.07507 0.00034 -0.00041 0.00050 0.00010 2.07516 A14 2.02291 -0.00014 0.00006 0.00006 0.00011 2.02302 A15 1.73384 -0.00022 -0.00006 -0.00015 -0.00021 1.73364 A16 2.09015 -0.00018 -0.00008 -0.00004 -0.00013 2.09003 A17 1.66179 -0.00015 0.00075 -0.00087 -0.00011 1.66168 A18 1.72685 0.00033 0.00023 -0.00009 0.00014 1.72700 A19 1.96031 -0.00016 -0.00008 0.00011 0.00003 1.96034 A20 1.89583 0.00019 0.00002 0.00005 0.00007 1.89590 A21 1.94912 -0.00008 0.00012 -0.00016 -0.00003 1.94908 A22 1.85313 0.00005 0.00002 -0.00001 0.00002 1.85315 A23 1.94201 0.00004 -0.00014 0.00006 -0.00008 1.94193 A24 1.85725 -0.00002 0.00006 -0.00006 0.00000 1.85725 A25 2.09548 0.00004 0.00003 -0.00055 -0.00052 2.09496 A26 2.07176 -0.00025 0.00004 -0.00005 -0.00001 2.07175 A27 2.09129 0.00017 0.00019 0.00004 0.00022 2.09152 A28 2.07261 -0.00020 -0.00010 0.00013 0.00003 2.07265 A29 2.09527 0.00000 0.00010 -0.00048 -0.00037 2.09490 A30 2.09120 0.00015 0.00006 0.00035 0.00041 2.09162 A31 1.61989 -0.00025 -0.00093 0.00133 0.00040 1.62029 A32 1.86970 0.00059 0.00043 -0.00033 0.00010 1.86980 A33 1.69570 -0.00019 0.00121 -0.00151 -0.00031 1.69539 A34 2.19555 -0.00006 -0.00007 -0.00014 -0.00021 2.19534 A35 2.08120 0.00010 -0.00001 -0.00004 -0.00005 2.08115 A36 1.88138 -0.00011 -0.00019 0.00032 0.00012 1.88151 A37 1.87844 0.00049 -0.00047 0.00052 0.00006 1.87850 A38 1.62825 -0.00022 0.00068 -0.00158 -0.00090 1.62736 A39 1.69556 -0.00022 -0.00073 0.00083 0.00010 1.69566 A40 2.19169 -0.00002 0.00000 0.00029 0.00029 2.19198 A41 1.87910 -0.00007 0.00023 -0.00009 0.00013 1.87923 A42 2.07779 0.00007 -0.00001 0.00003 0.00002 2.07781 A43 1.86358 0.00010 0.00002 0.00019 0.00020 1.86378 A44 2.28689 0.00001 -0.00005 0.00016 0.00011 2.28700 A45 2.13238 -0.00011 0.00003 -0.00035 -0.00032 2.13206 A46 1.86345 0.00003 0.00021 -0.00017 0.00004 1.86348 A47 2.28933 -0.00002 0.00001 -0.00015 -0.00013 2.28920 A48 2.13010 -0.00001 -0.00023 0.00030 0.00007 2.13017 A49 1.92673 0.00004 0.00007 0.00007 0.00014 1.92687 D1 -0.61635 -0.00013 0.00185 -0.00207 -0.00022 -0.61656 D2 2.99519 -0.00019 0.00146 -0.00193 -0.00047 2.99472 D3 1.16439 -0.00047 0.00130 -0.00194 -0.00064 1.16375 D4 1.45323 0.00006 0.00189 -0.00194 -0.00004 1.45319 D5 -1.21842 0.00000 0.00150 -0.00179 -0.00029 -1.21871 D6 -3.04922 -0.00028 0.00134 -0.00181 -0.00047 -3.04969 D7 -2.81609 0.00011 0.00194 -0.00188 0.00007 -2.81603 D8 0.79544 0.00005 0.00155 -0.00173 -0.00018 0.79526 D9 -1.03536 -0.00023 0.00139 -0.00175 -0.00036 -1.03572 D10 0.00453 -0.00002 -0.00214 0.00355 0.00141 0.00594 D11 2.04896 0.00008 -0.00214 0.00364 0.00150 2.05046 D12 -2.19129 0.00012 -0.00198 0.00351 0.00152 -2.18977 D13 -2.03934 -0.00009 -0.00223 0.00356 0.00132 -2.03802 D14 0.00509 0.00001 -0.00224 0.00365 0.00141 0.00650 D15 2.04802 0.00005 -0.00208 0.00351 0.00143 2.04945 D16 2.20123 -0.00014 -0.00203 0.00315 0.00113 2.20236 D17 -2.03752 -0.00004 -0.00204 0.00325 0.00121 -2.03631 D18 0.00542 0.00000 -0.00188 0.00311 0.00123 0.00665 D19 -2.72292 -0.00009 -0.00005 -0.00326 -0.00331 -2.72623 D20 0.65574 0.00008 -0.00130 -0.00060 -0.00190 0.65384 D21 -0.06998 -0.00001 0.00036 -0.00326 -0.00289 -0.07287 D22 -2.97452 0.00016 -0.00088 -0.00060 -0.00148 -2.97599 D23 1.73670 0.00027 -0.00003 -0.00267 -0.00270 1.73400 D24 -1.16784 0.00044 -0.00128 -0.00001 -0.00129 -1.16912 D25 -1.09258 -0.00011 0.00242 -0.00430 -0.00188 -1.09446 D26 2.93864 -0.00015 0.00227 -0.00408 -0.00181 2.93683 D27 0.84727 -0.00015 0.00226 -0.00395 -0.00168 0.84559 D28 1.00934 0.00017 0.00262 -0.00435 -0.00173 1.00761 D29 -1.24263 0.00013 0.00247 -0.00413 -0.00166 -1.24429 D30 2.94918 0.00013 0.00246 -0.00399 -0.00153 2.94766 D31 3.12610 0.00000 0.00240 -0.00446 -0.00206 3.12404 D32 0.87413 -0.00004 0.00225 -0.00424 -0.00199 0.87214 D33 -1.21724 -0.00004 0.00224 -0.00411 -0.00186 -1.21910 D34 0.60732 0.00017 0.00213 -0.00315 -0.00103 0.60629 D35 -1.46243 -0.00001 0.00213 -0.00327 -0.00114 -1.46357 D36 2.80699 -0.00003 0.00212 -0.00322 -0.00111 2.80588 D37 -2.98938 0.00017 0.00114 -0.00201 -0.00088 -2.99025 D38 1.22406 -0.00001 0.00114 -0.00214 -0.00099 1.22307 D39 -0.78970 -0.00003 0.00113 -0.00209 -0.00096 -0.79066 D40 -1.16073 0.00038 0.00139 -0.00219 -0.00079 -1.16152 D41 3.05271 0.00020 0.00140 -0.00231 -0.00091 3.05180 D42 1.03895 0.00018 0.00138 -0.00226 -0.00087 1.03807 D43 -0.64593 -0.00018 -0.00157 0.00058 -0.00099 -0.64692 D44 2.73010 0.00002 -0.00190 0.00052 -0.00138 2.72872 D45 2.96853 -0.00019 -0.00057 -0.00064 -0.00121 2.96733 D46 0.06138 0.00001 -0.00091 -0.00069 -0.00160 0.05978 D47 1.16366 -0.00044 -0.00129 0.00001 -0.00128 1.16238 D48 -1.74349 -0.00024 -0.00162 -0.00005 -0.00167 -1.74516 D49 -2.93332 0.00012 0.00197 -0.00375 -0.00177 -2.93509 D50 1.10020 0.00012 0.00232 -0.00407 -0.00175 1.09845 D51 -0.83993 0.00016 0.00196 -0.00375 -0.00179 -0.84172 D52 1.24771 -0.00015 0.00222 -0.00402 -0.00180 1.24591 D53 -1.00196 -0.00015 0.00257 -0.00434 -0.00178 -1.00374 D54 -2.94209 -0.00011 0.00220 -0.00403 -0.00182 -2.94391 D55 -0.86862 0.00000 0.00208 -0.00375 -0.00168 -0.87029 D56 -3.11828 0.00000 0.00242 -0.00407 -0.00165 -3.11993 D57 1.22477 0.00004 0.00206 -0.00376 -0.00169 1.22308 D58 -0.00564 0.00008 0.00113 0.00130 0.00243 -0.00321 D59 2.90207 -0.00014 0.00147 0.00125 0.00272 2.90479 D60 -2.91076 0.00026 -0.00009 0.00404 0.00395 -2.90681 D61 -0.00304 0.00005 0.00025 0.00398 0.00423 0.00119 D62 -0.00416 -0.00001 -0.00281 0.00500 0.00219 -0.00197 D63 1.87273 0.00009 -0.00228 0.00347 0.00119 1.87392 D64 -1.81548 0.00007 -0.00189 0.00388 0.00200 -1.81349 D65 -1.86450 -0.00014 -0.00188 0.00356 0.00168 -1.86282 D66 0.01239 -0.00003 -0.00136 0.00204 0.00068 0.01307 D67 2.60737 -0.00006 -0.00097 0.00245 0.00149 2.60885 D68 1.80469 -0.00003 -0.00135 0.00329 0.00193 1.80662 D69 -2.60161 0.00007 -0.00083 0.00176 0.00093 -2.60067 D70 -0.00663 0.00005 -0.00044 0.00217 0.00174 -0.00489 D71 1.85500 0.00044 0.00256 -0.00152 0.00104 1.85604 D72 -1.25975 0.00040 0.00300 -0.00060 0.00240 -1.25734 D73 -2.73006 0.00006 0.00218 -0.00085 0.00132 -2.72874 D74 0.43837 0.00001 0.00262 0.00007 0.00268 0.44106 D75 -0.07550 -0.00010 0.00167 -0.00064 0.00103 -0.07448 D76 3.09294 -0.00014 0.00211 0.00027 0.00238 3.09532 D77 -1.85276 -0.00040 -0.00023 -0.00379 -0.00402 -1.85678 D78 1.26072 -0.00035 -0.00056 -0.00406 -0.00463 1.25609 D79 0.08655 0.00002 -0.00096 -0.00293 -0.00388 0.08266 D80 -3.08317 0.00007 -0.00129 -0.00320 -0.00449 -3.08765 D81 2.72335 -0.00003 -0.00060 -0.00244 -0.00304 2.72031 D82 -0.44636 0.00002 -0.00093 -0.00272 -0.00365 -0.45001 D83 -0.13749 -0.00009 0.00208 0.00256 0.00464 -0.13285 D84 3.02917 -0.00014 0.00237 0.00279 0.00517 3.03434 D85 0.13349 0.00012 -0.00233 -0.00127 -0.00359 0.12990 D86 -3.03194 0.00016 -0.00271 -0.00209 -0.00480 -3.03675 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.011280 0.001800 NO RMS Displacement 0.001896 0.001200 NO Predicted change in Energy=-2.096505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239372 -1.819378 0.098781 2 6 0 1.264832 -1.800704 -0.121976 3 6 0 0.210701 0.696290 0.020210 4 6 0 -0.843786 -0.385209 0.185146 5 1 0 -0.664184 -2.323044 -0.762694 6 1 0 -0.501830 -2.414057 0.960110 7 1 0 -1.542289 -0.253698 -0.634202 8 1 0 -1.409358 -0.245098 1.093429 9 6 0 1.808555 -0.802188 -0.913656 10 1 0 2.753585 -0.955716 -1.398018 11 6 0 1.272345 0.470130 -0.839295 12 1 0 1.802759 1.298899 -1.267176 13 1 0 -0.114017 1.701557 0.212980 14 1 0 1.759658 -2.751158 -0.050028 15 6 0 1.381779 0.346578 1.884641 16 1 0 1.923760 1.256582 1.777880 17 6 0 1.916857 -0.932564 1.797939 18 1 0 2.941292 -1.165311 1.624420 19 6 0 1.117667 -1.815434 2.680658 20 6 0 0.232757 0.294317 2.816522 21 8 0 0.066287 -1.044592 3.176157 22 8 0 1.242642 -2.968430 2.954361 23 8 0 -0.489799 1.151859 3.219568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520431 0.000000 3 C 2.556818 2.714108 0.000000 4 C 1.558723 2.558167 1.519469 0.000000 5 H 1.084567 2.098681 3.239559 2.164686 0.000000 6 H 1.079081 2.160603 3.326465 2.198574 1.732829 7 H 2.164766 3.245848 2.098501 1.084681 2.251616 8 H 2.199216 3.323915 2.159306 1.079111 2.884153 9 C 2.500742 1.385434 2.381319 2.901061 2.906929 10 H 3.456024 2.135105 3.347648 3.971519 3.735554 11 C 2.899503 2.381447 1.384552 2.501818 3.399681 12 H 3.969859 3.347893 2.134279 3.456828 4.411211 13 H 3.525016 3.778790 1.073855 2.210867 4.177564 14 H 2.210538 1.073961 3.780092 3.525755 2.562457 15 C 3.241726 2.941259 2.229310 2.894293 4.280330 16 H 4.118256 3.659322 2.517519 3.590486 5.095654 17 C 2.884943 2.205647 2.953718 3.243740 3.892564 18 H 3.587756 2.502827 3.673577 4.123940 4.476395 19 C 2.916788 2.806533 3.769526 3.481439 3.910157 20 C 3.475158 3.753540 2.825142 2.923155 4.523922 21 O 3.188096 3.589693 3.607149 3.195178 4.205065 22 O 3.416288 3.290582 4.806695 4.323744 4.227175 23 O 4.316280 4.791896 3.306680 3.419883 5.288078 6 7 8 9 10 6 H 0.000000 7 H 2.879502 0.000000 8 H 2.354944 1.732759 0.000000 9 C 3.383342 3.406918 3.833237 0.000000 10 H 4.276126 4.419364 4.903303 1.072967 0.000000 11 C 3.834591 2.913444 3.382086 1.382694 2.130558 12 H 4.904893 3.741732 4.274819 2.130628 2.450403 13 H 4.200819 2.565288 2.498514 3.351765 4.228422 14 H 2.499669 4.181079 4.198868 2.132306 2.455316 15 C 3.467541 3.905774 2.960835 3.054876 3.788623 16 H 4.475022 4.484705 3.719300 3.390600 3.958433 17 C 2.957504 4.282740 3.468811 2.716887 3.303753 18 H 3.722333 5.102441 4.478493 2.802995 3.035505 19 C 2.437499 4.527988 3.372107 3.797774 4.477827 20 C 3.364695 3.919005 2.440606 4.195199 5.067495 21 O 2.666281 4.210922 2.674785 4.452059 5.305896 22 O 2.706945 5.291823 4.232341 4.469276 5.027641 23 O 4.221498 4.234958 2.705096 5.117057 6.023579 11 12 13 14 15 11 C 0.000000 12 H 1.072977 0.000000 13 H 2.132064 2.455000 0.000000 14 H 3.352180 4.229216 4.838027 0.000000 15 C 2.728931 3.319351 2.620654 3.671744 0.000000 16 H 2.809351 3.047753 2.607576 4.407965 1.064541 17 C 3.055805 3.793069 3.684446 2.597495 1.389255 18 H 3.395576 3.966095 4.421087 2.591321 2.187602 19 C 4.199737 5.074821 4.469419 2.957089 2.318985 20 C 3.804820 4.488951 2.979767 4.452354 1.480333 21 O 4.457893 5.315119 4.044041 4.023449 2.309520 22 O 5.120196 6.028698 5.582516 3.056283 3.486107 23 O 4.477083 5.040666 3.079440 5.566314 2.435839 16 17 18 19 20 16 H 0.000000 17 C 2.189248 0.000000 18 H 2.631441 1.064775 0.000000 19 C 3.301829 1.482349 2.205426 0.000000 20 C 2.205499 2.319255 3.299664 2.291849 0.000000 21 O 3.271205 2.310118 3.269267 1.394674 1.396326 22 O 4.438328 2.436521 2.811654 1.191609 3.418243 23 O 2.813307 3.486809 4.436908 3.417484 1.191600 21 22 23 21 O 0.000000 22 O 2.265868 0.000000 23 O 2.266167 4.477552 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 0.937294 0.778144 1.442806 2 6 0 1.339281 1.359804 0.096780 3 6 0 1.366365 -1.354169 0.098759 4 6 0 0.948343 -0.780540 1.442260 5 1 0 1.675407 1.129560 2.155534 6 1 0 -0.013647 1.168961 1.770510 7 1 0 1.686802 -1.122023 2.159616 8 1 0 0.001192 -1.185925 1.763271 9 6 0 2.303342 0.702858 -0.650505 10 1 0 2.877061 1.241739 -1.379690 11 6 0 2.315368 -0.679784 -0.650630 12 1 0 2.899214 -1.208565 -1.379187 13 1 0 1.255768 -2.416474 -0.012780 14 1 0 1.216055 2.421389 -0.009267 15 6 0 -0.370639 -0.693470 -1.132549 16 1 0 -0.092289 -1.312437 -1.952701 17 6 0 -0.371446 0.695773 -1.126885 18 1 0 -0.103825 1.318975 -1.947705 19 6 0 -1.442519 1.141385 -0.204070 20 6 0 -1.434442 -1.150443 -0.210115 21 8 0 -1.967190 -0.006957 0.388506 22 8 0 -1.833315 2.232703 0.072038 23 8 0 -1.817922 -2.244815 0.064118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059933 0.9002798 0.6857516 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3720789861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604439470 A.U. after 11 cycles Convg = 0.6779D-08 -V/T = 2.0021 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 0.000001697 0.000015704 -0.000049712 2 6 0.003098371 0.004151818 0.009350258 3 6 0.006004733 -0.001788766 0.009540966 4 6 0.000050357 -0.000031798 -0.000020328 5 1 -0.000016289 -0.000002608 0.000002208 6 1 0.000003099 -0.000009830 -0.000018383 7 1 -0.000017229 0.000004097 -0.000007554 8 1 -0.000006010 0.000011858 0.000009231 9 6 0.000069534 0.000054755 0.000145220 10 1 -0.000031069 -0.000079996 -0.000091168 11 6 -0.000032779 0.000032937 -0.000077616 12 1 -0.000011263 0.000042722 0.000049622 13 1 -0.000009891 0.000018075 -0.000051766 14 1 0.000018613 -0.000007967 -0.000029825 15 6 -0.006059899 0.001822931 -0.009541831 16 1 0.000034881 -0.000006160 0.000005608 17 6 -0.003117232 -0.004225629 -0.009288223 18 1 0.000019373 -0.000029242 -0.000022200 19 6 0.000096202 -0.000085338 0.000074345 20 6 -0.000005005 -0.000061683 0.000018887 21 8 -0.000075447 0.000045094 -0.000022552 22 8 -0.000016365 0.000149264 -0.000021857 23 8 0.000001619 -0.000020241 0.000046671 ------------------------------------------------------------------- Cartesian Forces: Max 0.009541831 RMS 0.002663822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011013920 RMS 0.001216721 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 10 9 11 12 13 14 15 16 17 18 DE= -1.40D-06 DEPred=-2.10D-06 R= 6.66D-01 SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.1419D-01 6.0397D-02 Trust test= 6.66D-01 RLast= 2.01D-02 DXMaxT set to 4.84D-01 ITU= 1 0 1 1 1 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00092 0.00559 0.00884 0.01208 0.01364 Eigenvalues --- 0.01584 0.01828 0.02227 0.02351 0.02437 Eigenvalues --- 0.02910 0.03107 0.03558 0.04054 0.04681 Eigenvalues --- 0.04808 0.05064 0.05138 0.05760 0.06692 Eigenvalues --- 0.06982 0.07195 0.07845 0.08354 0.08502 Eigenvalues --- 0.08608 0.09765 0.10221 0.11412 0.11878 Eigenvalues --- 0.12894 0.14206 0.15374 0.15671 0.19254 Eigenvalues --- 0.21677 0.22270 0.24692 0.25339 0.25629 Eigenvalues --- 0.27127 0.27643 0.28186 0.28375 0.29068 Eigenvalues --- 0.29756 0.30165 0.31456 0.31480 0.31491 Eigenvalues --- 0.31563 0.31577 0.31584 0.31586 0.31593 Eigenvalues --- 0.32053 0.32071 0.33385 0.38344 0.93786 Eigenvalues --- 1.024681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.76031544D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68356 0.22635 0.04484 -0.00994 0.05518 Iteration 1 RMS(Cart)= 0.00124858 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87320 -0.00016 0.00001 0.00000 0.00001 2.87321 R2 2.94556 -0.00038 0.00004 -0.00010 -0.00007 2.94549 R3 2.04953 0.00001 -0.00001 0.00003 0.00002 2.04955 R4 2.03917 -0.00001 -0.00003 0.00002 -0.00001 2.03916 R5 2.61809 -0.00020 -0.00007 0.00035 0.00028 2.61837 R6 2.02949 0.00001 0.00002 0.00002 0.00004 2.02953 R7 4.16807 -0.01050 0.00000 0.00000 0.00000 4.16807 R8 2.87138 -0.00014 0.00001 -0.00008 -0.00007 2.87131 R9 2.61642 -0.00021 -0.00010 0.00025 0.00015 2.61657 R10 2.02929 0.00001 0.00001 0.00001 0.00002 2.02932 R11 4.21279 -0.01101 0.00000 0.00000 0.00000 4.21279 R12 2.04975 0.00002 0.00000 0.00007 0.00007 2.04982 R13 2.03922 0.00001 0.00004 0.00002 0.00006 2.03928 R14 2.02761 0.00003 0.00001 0.00006 0.00007 2.02768 R15 2.61291 -0.00036 0.00009 -0.00007 0.00002 2.61293 R16 2.02763 0.00001 0.00000 0.00001 0.00002 2.02765 R17 2.01169 0.00001 -0.00001 0.00007 0.00006 2.01175 R18 2.62531 0.00079 0.00011 0.00010 0.00021 2.62553 R19 2.79742 0.00004 0.00002 0.00014 0.00016 2.79759 R20 2.01213 0.00003 0.00002 0.00005 0.00007 2.01220 R21 2.80123 -0.00004 -0.00003 -0.00008 -0.00011 2.80112 R22 2.63555 0.00007 0.00005 -0.00001 0.00004 2.63559 R23 2.25182 -0.00015 0.00007 -0.00029 -0.00022 2.25159 R24 2.63867 -0.00001 -0.00007 -0.00005 -0.00013 2.63855 R25 2.25180 0.00000 -0.00018 0.00031 0.00013 2.25193 A1 1.96099 -0.00021 -0.00001 0.00005 0.00005 1.96104 A2 1.85239 0.00006 0.00003 0.00005 0.00008 1.85247 A3 1.94260 0.00008 0.00010 -0.00014 -0.00004 1.94256 A4 1.89591 0.00022 -0.00002 0.00002 0.00000 1.89590 A5 1.94821 -0.00009 -0.00004 -0.00002 -0.00007 1.94815 A6 1.85753 -0.00004 -0.00006 0.00004 -0.00002 1.85751 A7 2.07155 0.00035 0.00006 -0.00002 0.00004 2.07159 A8 2.02110 -0.00016 -0.00007 0.00014 0.00007 2.02117 A9 1.74255 -0.00020 0.00020 0.00014 0.00034 1.74289 A10 2.08897 -0.00016 0.00007 -0.00034 -0.00027 2.08870 A11 1.66866 -0.00026 -0.00019 -0.00028 -0.00047 1.66820 A12 1.72522 0.00039 -0.00011 0.00060 0.00049 1.72571 A13 2.07516 0.00032 -0.00011 -0.00009 -0.00020 2.07496 A14 2.02302 -0.00015 0.00000 0.00003 0.00003 2.02305 A15 1.73364 -0.00016 -0.00011 -0.00007 -0.00017 1.73347 A16 2.09003 -0.00016 0.00000 -0.00027 -0.00027 2.08976 A17 1.66168 -0.00017 0.00028 0.00023 0.00051 1.66219 A18 1.72700 0.00030 0.00006 0.00054 0.00059 1.72759 A19 1.96034 -0.00016 -0.00002 0.00005 0.00004 1.96038 A20 1.89590 0.00019 0.00002 0.00009 0.00010 1.89601 A21 1.94908 -0.00008 0.00004 -0.00002 0.00002 1.94910 A22 1.85315 0.00006 0.00000 0.00005 0.00005 1.85320 A23 1.94193 0.00005 -0.00008 -0.00015 -0.00023 1.94170 A24 1.85725 -0.00003 0.00004 0.00000 0.00003 1.85728 A25 2.09496 0.00007 0.00010 -0.00016 -0.00007 2.09490 A26 2.07175 -0.00020 0.00003 0.00010 0.00013 2.07188 A27 2.09152 0.00010 -0.00001 0.00065 0.00064 2.09215 A28 2.07265 -0.00021 -0.00005 -0.00013 -0.00017 2.07248 A29 2.09490 0.00005 0.00012 -0.00048 -0.00036 2.09454 A30 2.09162 0.00012 -0.00012 0.00041 0.00029 2.09191 A31 1.62029 -0.00026 -0.00063 0.00079 0.00016 1.62046 A32 1.86980 0.00058 0.00014 0.00008 0.00023 1.87003 A33 1.69539 -0.00017 0.00067 0.00010 0.00076 1.69615 A34 2.19534 -0.00005 0.00007 -0.00049 -0.00042 2.19492 A35 2.08115 0.00011 0.00002 0.00003 0.00005 2.08120 A36 1.88151 -0.00012 -0.00012 -0.00008 -0.00020 1.88131 A37 1.87850 0.00046 -0.00020 -0.00007 -0.00026 1.87824 A38 1.62736 -0.00020 0.00057 -0.00015 0.00042 1.62777 A39 1.69566 -0.00016 -0.00047 0.00046 -0.00001 1.69565 A40 2.19198 -0.00002 -0.00004 0.00005 0.00001 2.19198 A41 1.87923 -0.00011 0.00005 -0.00005 0.00000 1.87923 A42 2.07781 0.00008 -0.00001 -0.00011 -0.00012 2.07769 A43 1.86378 0.00007 -0.00008 0.00006 -0.00001 1.86377 A44 2.28700 -0.00003 -0.00003 0.00012 0.00009 2.28709 A45 2.13206 -0.00004 0.00011 -0.00019 -0.00008 2.13198 A46 1.86348 0.00006 0.00008 -0.00001 0.00007 1.86355 A47 2.28920 0.00001 0.00002 0.00007 0.00009 2.28929 A48 2.13017 -0.00007 -0.00010 -0.00006 -0.00015 2.13002 A49 1.92687 0.00008 -0.00003 -0.00010 -0.00014 1.92673 D1 -0.61656 -0.00016 0.00097 -0.00026 0.00071 -0.61585 D2 2.99472 -0.00019 0.00083 0.00030 0.00114 2.99586 D3 1.16375 -0.00048 0.00088 -0.00051 0.00037 1.16412 D4 1.45319 0.00003 0.00096 -0.00017 0.00079 1.45397 D5 -1.21871 0.00000 0.00082 0.00039 0.00122 -1.21750 D6 -3.04969 -0.00029 0.00087 -0.00042 0.00045 -3.04924 D7 -2.81603 0.00006 0.00096 -0.00016 0.00079 -2.81524 D8 0.79526 0.00003 0.00082 0.00040 0.00122 0.79648 D9 -1.03572 -0.00026 0.00086 -0.00041 0.00045 -1.03526 D10 0.00594 -0.00001 -0.00155 0.00080 -0.00074 0.00520 D11 2.05046 0.00008 -0.00154 0.00095 -0.00060 2.04987 D12 -2.18977 0.00012 -0.00146 0.00098 -0.00048 -2.19025 D13 -2.03802 -0.00010 -0.00157 0.00069 -0.00087 -2.03890 D14 0.00650 0.00000 -0.00156 0.00084 -0.00073 0.00577 D15 2.04945 0.00003 -0.00148 0.00087 -0.00061 2.04884 D16 2.20236 -0.00014 -0.00145 0.00064 -0.00081 2.20155 D17 -2.03631 -0.00004 -0.00145 0.00079 -0.00066 -2.03697 D18 0.00665 -0.00001 -0.00137 0.00082 -0.00054 0.00611 D19 -2.72623 0.00000 0.00096 0.00178 0.00274 -2.72348 D20 0.65384 0.00015 0.00038 -0.00105 -0.00068 0.65316 D21 -0.07287 0.00004 0.00107 0.00133 0.00240 -0.07048 D22 -2.97599 0.00019 0.00048 -0.00151 -0.00102 -2.97702 D23 1.73400 0.00030 0.00083 0.00179 0.00262 1.73662 D24 -1.16912 0.00045 0.00025 -0.00105 -0.00080 -1.16993 D25 -1.09446 -0.00010 0.00189 -0.00027 0.00162 -1.09284 D26 2.93683 -0.00014 0.00174 -0.00023 0.00151 2.93833 D27 0.84559 -0.00016 0.00172 -0.00016 0.00155 0.84714 D28 1.00761 0.00016 0.00194 -0.00033 0.00161 1.00922 D29 -1.24429 0.00012 0.00179 -0.00030 0.00150 -1.24279 D30 2.94766 0.00010 0.00177 -0.00022 0.00154 2.94920 D31 3.12404 0.00002 0.00194 -0.00063 0.00132 3.12535 D32 0.87214 -0.00002 0.00179 -0.00059 0.00120 0.87334 D33 -1.21910 -0.00004 0.00177 -0.00052 0.00125 -1.21785 D34 0.60629 0.00017 0.00112 -0.00021 0.00091 0.60720 D35 -1.46357 0.00000 0.00110 -0.00037 0.00073 -1.46284 D36 2.80588 -0.00002 0.00110 -0.00032 0.00078 2.80667 D37 -2.99025 0.00016 0.00088 -0.00101 -0.00013 -2.99038 D38 1.22307 -0.00001 0.00086 -0.00117 -0.00031 1.22276 D39 -0.79066 -0.00003 0.00085 -0.00112 -0.00026 -0.79092 D40 -1.16152 0.00038 0.00089 -0.00042 0.00047 -1.16106 D41 3.05180 0.00020 0.00087 -0.00058 0.00029 3.05209 D42 1.03807 0.00018 0.00086 -0.00053 0.00034 1.03841 D43 -0.64692 -0.00016 0.00022 -0.00107 -0.00085 -0.64777 D44 2.72872 0.00003 0.00042 -0.00015 0.00027 2.72900 D45 2.96733 -0.00016 0.00047 -0.00032 0.00015 2.96748 D46 0.05978 0.00003 0.00068 0.00060 0.00128 0.06106 D47 1.16238 -0.00037 0.00023 -0.00103 -0.00079 1.16159 D48 -1.74516 -0.00018 0.00044 -0.00011 0.00033 -1.74483 D49 -2.93509 0.00012 0.00172 -0.00058 0.00114 -2.93395 D50 1.09845 0.00011 0.00188 -0.00042 0.00145 1.09991 D51 -0.84172 0.00016 0.00171 -0.00040 0.00132 -0.84040 D52 1.24591 -0.00014 0.00179 -0.00054 0.00125 1.24716 D53 -1.00374 -0.00015 0.00195 -0.00038 0.00157 -1.00217 D54 -2.94391 -0.00010 0.00179 -0.00035 0.00143 -2.94248 D55 -0.87029 0.00000 0.00171 -0.00042 0.00129 -0.86901 D56 -3.11993 -0.00001 0.00186 -0.00026 0.00160 -3.11833 D57 1.22308 0.00004 0.00170 -0.00024 0.00147 1.22454 D58 -0.00321 0.00002 -0.00095 0.00168 0.00073 -0.00247 D59 2.90479 -0.00018 -0.00112 0.00064 -0.00048 2.90431 D60 -2.90681 0.00018 -0.00154 -0.00104 -0.00259 -2.90939 D61 0.00119 -0.00002 -0.00172 -0.00208 -0.00380 -0.00261 D62 -0.00197 -0.00002 -0.00226 0.00048 -0.00177 -0.00374 D63 1.87392 0.00009 -0.00168 0.00025 -0.00142 1.87250 D64 -1.81349 0.00002 -0.00167 0.00002 -0.00166 -1.81514 D65 -1.86282 -0.00013 -0.00157 -0.00039 -0.00196 -1.86478 D66 0.01307 -0.00002 -0.00099 -0.00062 -0.00161 0.01146 D67 2.60885 -0.00009 -0.00099 -0.00086 -0.00185 2.60701 D68 1.80662 -0.00003 -0.00150 0.00060 -0.00090 1.80572 D69 -2.60067 0.00008 -0.00092 0.00037 -0.00055 -2.60122 D70 -0.00489 0.00001 -0.00091 0.00013 -0.00078 -0.00568 D71 1.85604 0.00043 0.00076 -0.00067 0.00009 1.85614 D72 -1.25734 0.00035 0.00050 -0.00080 -0.00030 -1.25764 D73 -2.72874 0.00005 0.00043 0.00031 0.00074 -2.72800 D74 0.44106 -0.00003 0.00017 0.00018 0.00035 0.44140 D75 -0.07448 -0.00009 0.00038 -0.00078 -0.00040 -0.07488 D76 3.09532 -0.00018 0.00012 -0.00091 -0.00079 3.09453 D77 -1.85678 -0.00033 0.00150 0.00048 0.00197 -1.85481 D78 1.25609 -0.00029 0.00166 0.00021 0.00187 1.25795 D79 0.08266 0.00007 0.00112 0.00057 0.00169 0.08436 D80 -3.08765 0.00012 0.00128 0.00030 0.00159 -3.08607 D81 2.72031 -0.00002 0.00112 0.00040 0.00152 2.72183 D82 -0.45001 0.00002 0.00128 0.00013 0.00141 -0.44860 D83 -0.13285 -0.00015 -0.00089 -0.00109 -0.00199 -0.13483 D84 3.03434 -0.00019 -0.00104 -0.00085 -0.00189 3.03244 D85 0.12990 0.00015 0.00035 0.00116 0.00152 0.13141 D86 -3.03675 0.00023 0.00059 0.00128 0.00187 -3.03488 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007049 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-7.183032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239923 -1.818700 0.099097 2 6 0 1.264324 -1.800787 -0.121473 3 6 0 0.211140 0.696735 0.019739 4 6 0 -0.843837 -0.384289 0.184302 5 1 0 -0.664900 -2.322915 -0.761988 6 1 0 -0.502687 -2.412561 0.960891 7 1 0 -1.541775 -0.252830 -0.635582 8 1 0 -1.409898 -0.243431 1.092201 9 6 0 1.808748 -0.802498 -0.913219 10 1 0 2.752600 -0.957581 -1.399455 11 6 0 1.272786 0.469985 -0.839735 12 1 0 1.803669 1.298717 -1.267126 13 1 0 -0.113387 1.702241 0.211655 14 1 0 1.758686 -2.751528 -0.049830 15 6 0 1.380935 0.346520 1.884880 16 1 0 1.922678 1.256828 1.779196 17 6 0 1.917200 -0.932233 1.797965 18 1 0 2.941813 -1.164054 1.624031 19 6 0 1.119415 -1.815735 2.681224 20 6 0 0.231839 0.292762 2.816723 21 8 0 0.066331 -1.046417 3.175534 22 8 0 1.246372 -2.968115 2.956099 23 8 0 -0.491289 1.149513 3.220630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520437 0.000000 3 C 2.556789 2.714177 0.000000 4 C 1.558687 2.558184 1.519431 0.000000 5 H 1.084576 2.098756 3.239881 2.164660 0.000000 6 H 1.079076 2.160580 3.326115 2.198491 1.732818 7 H 2.164838 3.245716 2.098530 1.084716 2.251697 8 H 2.199220 3.324128 2.159132 1.079142 2.883971 9 C 2.500900 1.385583 2.381273 2.900975 2.907485 10 H 3.455774 2.135228 3.348118 3.971310 3.734944 11 C 2.899616 2.381675 1.384631 2.501705 3.400141 12 H 3.970028 3.348185 2.134139 3.456651 4.411940 13 H 3.525012 3.778924 1.073868 2.210863 4.177802 14 H 2.210608 1.073981 3.780246 3.525871 2.562157 15 C 3.241046 2.941085 2.229310 2.894073 4.279864 16 H 4.118064 3.659916 2.517689 3.590343 5.095855 17 C 2.885334 2.205647 2.954026 3.244607 3.892890 18 H 3.588513 2.503235 3.673264 4.124560 4.477100 19 C 2.918079 2.806481 3.771071 3.483965 3.911102 20 C 3.473661 3.752595 2.826082 2.923203 4.522507 21 O 3.186640 3.588108 3.608128 3.195980 4.203358 22 O 3.419457 3.291569 4.808850 4.327584 4.230060 23 O 4.314793 4.791253 3.308189 3.419960 5.286694 6 7 8 9 10 6 H 0.000000 7 H 2.879734 0.000000 8 H 2.354868 1.732834 0.000000 9 C 3.383389 3.406644 3.833269 0.000000 10 H 4.276107 4.418352 4.903544 1.073002 0.000000 11 C 3.834531 2.913056 3.382031 1.382703 2.130980 12 H 4.904785 3.741409 4.274535 2.130817 2.451298 13 H 4.200536 2.565231 2.498388 3.351665 4.228972 14 H 2.500053 4.180866 4.199371 2.132291 2.455117 15 C 3.466168 3.905661 2.960597 3.054934 3.790646 16 H 4.473974 4.484714 3.718711 3.391593 3.961843 17 C 2.957687 4.283486 3.470178 2.716452 3.304850 18 H 3.723319 5.102817 4.479708 2.802177 3.036429 19 C 2.438639 4.530541 3.375583 3.797611 4.478355 20 C 3.361906 3.919411 2.440652 4.195080 5.068899 21 O 2.663602 4.211934 2.676624 4.451226 5.306077 22 O 2.710849 5.295914 4.237192 4.469651 5.028103 23 O 4.218402 4.235617 2.704504 5.117541 6.025599 11 12 13 14 15 11 C 0.000000 12 H 1.072985 0.000000 13 H 2.131983 2.454532 0.000000 14 H 3.352341 4.229458 4.838294 0.000000 15 C 2.729554 3.319717 2.621194 3.672015 0.000000 16 H 2.810744 3.048933 2.607899 4.408985 1.064573 17 C 3.055969 3.792731 3.685121 2.597942 1.389369 18 H 3.394978 3.964770 4.420939 2.592619 2.187742 19 C 4.200618 5.075183 4.471546 2.956862 2.319031 20 C 3.805872 4.490034 2.981977 4.451526 1.480420 21 O 4.458407 5.315564 4.046232 4.021746 2.309599 22 O 5.121482 6.029267 5.585082 3.056956 3.486033 23 O 4.478871 5.042722 3.082571 5.565646 2.436032 16 17 18 19 20 16 H 0.000000 17 C 2.189149 0.000000 18 H 2.631232 1.064813 0.000000 19 C 3.301444 1.482290 2.205330 0.000000 20 C 2.205634 2.319250 3.299815 2.291704 0.000000 21 O 3.271197 2.310076 3.269465 1.394697 1.396259 22 O 4.437639 2.436411 2.811327 1.191492 3.417897 23 O 2.813626 3.486899 4.437106 3.417312 1.191670 21 22 23 21 O 0.000000 22 O 2.265739 0.000000 23 O 2.266071 4.477086 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 0.936367 0.775998 1.444149 2 6 0 1.337111 1.360960 0.099176 3 6 0 1.368957 -1.353028 0.096084 4 6 0 0.950731 -0.782619 1.440848 5 1 0 1.673644 1.127724 2.157603 6 1 0 -0.015444 1.164143 1.772485 7 1 0 1.690339 -1.123912 2.157163 8 1 0 0.004578 -1.190614 1.761599 9 6 0 2.302062 0.706933 -0.649797 10 1 0 2.876475 1.248783 -1.376282 11 6 0 2.316849 -0.675689 -0.652192 12 1 0 2.900863 -1.202387 -1.382133 13 1 0 1.260655 -2.415398 -0.017197 14 1 0 1.212662 2.422642 -0.004648 15 6 0 -0.370021 -0.692849 -1.132713 16 1 0 -0.092018 -1.310627 -1.953919 17 6 0 -0.372284 0.696502 -1.126117 18 1 0 -0.105074 1.320562 -1.946467 19 6 0 -1.444256 1.140363 -0.203595 20 6 0 -1.433229 -1.151305 -0.210189 21 8 0 -1.966521 -0.008776 0.389614 22 8 0 -1.837309 2.230869 0.072014 23 8 0 -1.816219 -2.246159 0.063109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060775 0.8999712 0.6856035 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3297281759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604440027 A.U. after 10 cycles Convg = 0.8461D-08 -V/T = 2.0021 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 0.000008316 0.000006857 -0.000004394 2 6 0.003196822 0.004275791 0.009347906 3 6 0.006020520 -0.001806799 0.009548384 4 6 0.000002234 -0.000012651 0.000017847 5 1 0.000004012 -0.000000255 0.000001341 6 1 -0.000008411 -0.000001322 -0.000000405 7 1 -0.000001930 -0.000004687 0.000009921 8 1 -0.000010945 -0.000003916 -0.000011440 9 6 -0.000119401 -0.000034000 -0.000111574 10 1 0.000011293 0.000003010 0.000046433 11 6 0.000115533 -0.000012277 0.000117370 12 1 -0.000018701 0.000001310 -0.000028984 13 1 -0.000005809 0.000004677 -0.000017824 14 1 0.000006613 0.000000043 -0.000012485 15 6 -0.006054612 0.001844443 -0.009562517 16 1 -0.000005315 -0.000000214 -0.000011946 17 6 -0.003131284 -0.004237753 -0.009351939 18 1 -0.000005251 -0.000007204 0.000000420 19 6 -0.000004721 0.000011557 -0.000033729 20 6 -0.000071552 0.000074322 0.000072982 21 8 -0.000015168 0.000052312 0.000019147 22 8 0.000016936 -0.000064358 0.000010816 23 8 0.000070820 -0.000088887 -0.000045331 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562517 RMS 0.002674065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011110261 RMS 0.001226926 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 8 10 9 11 12 13 14 15 16 17 18 19 DE= -5.58D-07 DEPred=-7.18D-07 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.24D-02 DXMaxT set to 4.84D-01 ITU= 0 1 0 1 1 1 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00120 0.00549 0.00995 0.01199 0.01482 Eigenvalues --- 0.01789 0.01825 0.02328 0.02415 0.02566 Eigenvalues --- 0.02909 0.03061 0.03560 0.04053 0.04643 Eigenvalues --- 0.04770 0.05083 0.05155 0.05725 0.06521 Eigenvalues --- 0.06858 0.07175 0.07850 0.08280 0.08480 Eigenvalues --- 0.08546 0.09781 0.10322 0.11330 0.11877 Eigenvalues --- 0.12900 0.14202 0.14774 0.15407 0.19232 Eigenvalues --- 0.21672 0.22295 0.24680 0.25093 0.25722 Eigenvalues --- 0.27193 0.27803 0.28194 0.28535 0.28958 Eigenvalues --- 0.29710 0.30316 0.31441 0.31469 0.31498 Eigenvalues --- 0.31564 0.31578 0.31585 0.31589 0.31622 Eigenvalues --- 0.32023 0.32133 0.33446 0.38696 0.95893 Eigenvalues --- 1.025231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.69652049D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73500 0.19167 0.03888 -0.00024 0.03469 Iteration 1 RMS(Cart)= 0.00092303 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87321 -0.00016 0.00001 -0.00005 -0.00004 2.87317 R2 2.94549 -0.00039 0.00003 -0.00010 -0.00007 2.94543 R3 2.04955 0.00000 -0.00001 0.00001 0.00000 2.04955 R4 2.03916 0.00000 -0.00001 0.00000 0.00000 2.03916 R5 2.61837 -0.00026 -0.00008 0.00009 0.00002 2.61839 R6 2.02953 0.00000 0.00000 0.00003 0.00002 2.02955 R7 4.16807 -0.01059 0.00000 0.00000 0.00000 4.16807 R8 2.87131 -0.00012 0.00001 0.00003 0.00004 2.87135 R9 2.61657 -0.00019 -0.00007 0.00011 0.00005 2.61662 R10 2.02932 0.00000 0.00000 0.00002 0.00002 2.02933 R11 4.21279 -0.01111 0.00000 0.00000 0.00000 4.21279 R12 2.04982 -0.00001 -0.00002 0.00003 0.00002 2.04983 R13 2.03928 0.00000 0.00000 0.00002 0.00002 2.03930 R14 2.02768 -0.00001 -0.00002 0.00002 0.00001 2.02769 R15 2.61293 -0.00046 0.00001 -0.00007 -0.00006 2.61287 R16 2.02765 0.00000 0.00000 0.00002 0.00001 2.02766 R17 2.01175 0.00000 -0.00002 0.00004 0.00002 2.01177 R18 2.62553 0.00078 -0.00002 0.00019 0.00018 2.62570 R19 2.79759 0.00000 -0.00004 0.00022 0.00018 2.79776 R20 2.01220 0.00000 -0.00001 0.00004 0.00002 2.01223 R21 2.80112 -0.00001 0.00001 -0.00004 -0.00003 2.80110 R22 2.63559 0.00010 0.00000 0.00014 0.00014 2.63573 R23 2.25159 0.00007 0.00008 -0.00014 -0.00005 2.25154 R24 2.63855 0.00004 0.00000 -0.00007 -0.00006 2.63848 R25 2.25193 -0.00012 -0.00008 0.00005 -0.00004 2.25189 A1 1.96104 -0.00021 0.00000 -0.00004 -0.00004 1.96099 A2 1.85247 0.00004 -0.00001 0.00000 -0.00001 1.85246 A3 1.94256 0.00010 0.00004 0.00007 0.00010 1.94266 A4 1.89590 0.00023 0.00000 0.00000 0.00000 1.89590 A5 1.94815 -0.00010 -0.00001 -0.00001 -0.00002 1.94812 A6 1.85751 -0.00004 -0.00001 -0.00001 -0.00002 1.85749 A7 2.07159 0.00037 0.00004 -0.00008 -0.00004 2.07155 A8 2.02117 -0.00017 -0.00004 0.00008 0.00004 2.02121 A9 1.74289 -0.00023 -0.00005 0.00023 0.00018 1.74307 A10 2.08870 -0.00016 0.00008 -0.00029 -0.00021 2.08850 A11 1.66820 -0.00024 0.00002 0.00004 0.00005 1.66825 A12 1.72571 0.00038 -0.00015 0.00034 0.00019 1.72590 A13 2.07496 0.00033 0.00000 0.00004 0.00004 2.07501 A14 2.02305 -0.00016 0.00000 0.00001 0.00001 2.02306 A15 1.73347 -0.00016 -0.00002 -0.00007 -0.00009 1.73338 A16 2.08976 -0.00014 0.00007 -0.00023 -0.00016 2.08960 A17 1.66219 -0.00017 -0.00001 -0.00003 -0.00004 1.66215 A18 1.72759 0.00029 -0.00013 0.00049 0.00036 1.72795 A19 1.96038 -0.00019 -0.00002 0.00006 0.00004 1.96042 A20 1.89601 0.00019 -0.00001 0.00002 0.00001 1.89602 A21 1.94910 -0.00007 0.00001 0.00001 0.00002 1.94912 A22 1.85320 0.00007 -0.00001 0.00006 0.00005 1.85325 A23 1.94170 0.00006 0.00002 -0.00008 -0.00006 1.94164 A24 1.85728 -0.00004 0.00001 -0.00007 -0.00006 1.85722 A25 2.09490 0.00010 0.00002 -0.00034 -0.00032 2.09458 A26 2.07188 -0.00020 -0.00003 -0.00005 -0.00007 2.07181 A27 2.09215 0.00006 -0.00018 0.00025 0.00007 2.09223 A28 2.07248 -0.00019 0.00004 0.00001 0.00005 2.07252 A29 2.09454 0.00009 0.00013 -0.00006 0.00007 2.09460 A30 2.09191 0.00006 -0.00010 0.00045 0.00035 2.09225 A31 1.62046 -0.00025 -0.00026 0.00005 -0.00021 1.62025 A32 1.87003 0.00057 0.00001 -0.00006 -0.00005 1.86998 A33 1.69615 -0.00019 0.00004 0.00064 0.00067 1.69683 A34 2.19492 -0.00005 0.00013 -0.00029 -0.00016 2.19476 A35 2.08120 0.00009 -0.00001 0.00004 0.00003 2.08123 A36 1.88131 -0.00010 0.00000 -0.00004 -0.00004 1.88127 A37 1.87824 0.00047 -0.00001 -0.00001 -0.00002 1.87822 A38 1.62777 -0.00020 0.00008 0.00010 0.00018 1.62795 A39 1.69565 -0.00020 -0.00018 -0.00004 -0.00021 1.69544 A40 2.19198 -0.00004 0.00000 0.00009 0.00009 2.19207 A41 1.87923 -0.00008 0.00002 -0.00003 -0.00001 1.87922 A42 2.07769 0.00008 0.00003 -0.00010 -0.00007 2.07762 A43 1.86377 0.00002 -0.00003 0.00008 0.00004 1.86381 A44 2.28709 -0.00003 -0.00002 0.00000 -0.00002 2.28706 A45 2.13198 0.00001 0.00006 -0.00008 -0.00002 2.13196 A46 1.86355 0.00004 0.00001 0.00004 0.00005 1.86360 A47 2.28929 -0.00002 -0.00002 0.00008 0.00005 2.28934 A48 2.13002 -0.00002 0.00002 -0.00012 -0.00011 2.12991 A49 1.92673 0.00010 0.00002 0.00000 0.00002 1.92675 D1 -0.61585 -0.00016 0.00022 0.00002 0.00025 -0.61561 D2 2.99586 -0.00020 0.00001 0.00073 0.00074 2.99660 D3 1.16412 -0.00046 0.00023 0.00018 0.00041 1.16452 D4 1.45397 0.00003 0.00021 0.00000 0.00021 1.45419 D5 -1.21750 -0.00001 0.00000 0.00071 0.00070 -1.21679 D6 -3.04924 -0.00028 0.00021 0.00016 0.00037 -3.04887 D7 -2.81524 0.00006 0.00021 0.00002 0.00023 -2.81501 D8 0.79648 0.00002 -0.00001 0.00073 0.00072 0.79720 D9 -1.03526 -0.00024 0.00021 0.00018 0.00039 -1.03488 D10 0.00520 -0.00003 -0.00034 -0.00048 -0.00082 0.00438 D11 2.04987 0.00007 -0.00037 -0.00035 -0.00072 2.04914 D12 -2.19025 0.00010 -0.00036 -0.00043 -0.00078 -2.19103 D13 -2.03890 -0.00009 -0.00032 -0.00045 -0.00078 -2.03967 D14 0.00577 0.00000 -0.00035 -0.00033 -0.00068 0.00509 D15 2.04884 0.00003 -0.00034 -0.00041 -0.00074 2.04810 D16 2.20155 -0.00014 -0.00030 -0.00043 -0.00073 2.20082 D17 -2.03697 -0.00004 -0.00033 -0.00031 -0.00064 -2.03761 D18 0.00611 -0.00001 -0.00032 -0.00038 -0.00070 0.00540 D19 -2.72348 -0.00006 -0.00076 0.00035 -0.00042 -2.72390 D20 0.65316 0.00017 0.00013 0.00095 0.00107 0.65424 D21 -0.07048 -0.00001 -0.00057 -0.00028 -0.00086 -0.07133 D22 -2.97702 0.00022 0.00032 0.00032 0.00063 -2.97638 D23 1.73662 0.00025 -0.00073 0.00007 -0.00065 1.73596 D24 -1.16993 0.00049 0.00017 0.00067 0.00084 -1.16909 D25 -1.09284 -0.00013 0.00023 0.00102 0.00125 -1.09159 D26 2.93833 -0.00015 0.00020 0.00088 0.00108 2.93941 D27 0.84714 -0.00017 0.00018 0.00097 0.00115 0.84829 D28 1.00922 0.00015 0.00027 0.00099 0.00126 1.01048 D29 -1.24279 0.00012 0.00024 0.00085 0.00109 -1.24170 D30 2.94920 0.00010 0.00022 0.00094 0.00116 2.95036 D31 3.12535 0.00001 0.00032 0.00077 0.00110 3.12645 D32 0.87334 -0.00002 0.00030 0.00063 0.00093 0.87427 D33 -1.21785 -0.00004 0.00028 0.00072 0.00100 -1.21686 D34 0.60720 0.00016 0.00016 0.00013 0.00029 0.60749 D35 -1.46284 -0.00001 0.00019 0.00004 0.00023 -1.46261 D36 2.80667 -0.00004 0.00017 0.00013 0.00030 2.80697 D37 -2.99038 0.00017 0.00034 -0.00033 0.00001 -2.99037 D38 1.22276 0.00000 0.00037 -0.00042 -0.00005 1.22270 D39 -0.79092 -0.00002 0.00035 -0.00033 0.00002 -0.79090 D40 -1.16106 0.00037 0.00018 0.00020 0.00038 -1.16068 D41 3.05209 0.00020 0.00021 0.00011 0.00031 3.05240 D42 1.03841 0.00017 0.00019 0.00020 0.00039 1.03880 D43 -0.64777 -0.00013 0.00018 0.00085 0.00103 -0.64674 D44 2.72900 0.00002 -0.00012 -0.00110 -0.00122 2.72777 D45 2.96748 -0.00015 0.00002 0.00126 0.00127 2.96875 D46 0.06106 0.00001 -0.00029 -0.00069 -0.00098 0.06008 D47 1.16159 -0.00035 0.00016 0.00076 0.00091 1.16250 D48 -1.74483 -0.00019 -0.00015 -0.00119 -0.00134 -1.74617 D49 -2.93395 0.00014 0.00032 0.00063 0.00094 -2.93301 D50 1.09991 0.00013 0.00028 0.00094 0.00122 1.10113 D51 -0.84040 0.00017 0.00027 0.00076 0.00103 -0.83938 D52 1.24716 -0.00012 0.00032 0.00061 0.00093 1.24809 D53 -1.00217 -0.00014 0.00029 0.00092 0.00121 -1.00096 D54 -2.94248 -0.00010 0.00027 0.00074 0.00101 -2.94147 D55 -0.86901 0.00001 0.00027 0.00075 0.00103 -0.86798 D56 -3.11833 -0.00001 0.00024 0.00107 0.00131 -3.11702 D57 1.22454 0.00003 0.00022 0.00089 0.00111 1.22565 D58 -0.00247 -0.00002 -0.00032 -0.00134 -0.00167 -0.00414 D59 2.90431 -0.00017 0.00001 0.00053 0.00054 2.90485 D60 -2.90939 0.00021 0.00054 -0.00066 -0.00012 -2.90952 D61 -0.00261 0.00006 0.00088 0.00121 0.00209 -0.00052 D62 -0.00374 -0.00001 -0.00032 -0.00117 -0.00149 -0.00523 D63 1.87250 0.00010 -0.00022 -0.00099 -0.00122 1.87128 D64 -1.81514 0.00005 -0.00012 -0.00112 -0.00124 -1.81638 D65 -1.86478 -0.00012 -0.00005 -0.00103 -0.00108 -1.86586 D66 0.01146 -0.00001 0.00005 -0.00085 -0.00081 0.01065 D67 2.60701 -0.00006 0.00015 -0.00097 -0.00083 2.60618 D68 1.80572 -0.00004 -0.00027 -0.00050 -0.00077 1.80495 D69 -2.60122 0.00007 -0.00018 -0.00032 -0.00050 -2.60172 D70 -0.00568 0.00003 -0.00008 -0.00044 -0.00052 -0.00620 D71 1.85614 0.00042 0.00017 0.00070 0.00087 1.85701 D72 -1.25764 0.00036 0.00016 0.00080 0.00096 -1.25669 D73 -2.72800 0.00003 -0.00011 0.00113 0.00102 -2.72698 D74 0.44140 -0.00003 -0.00012 0.00123 0.00111 0.44251 D75 -0.07488 -0.00009 0.00015 0.00052 0.00067 -0.07421 D76 3.09453 -0.00015 0.00014 0.00062 0.00076 3.09529 D77 -1.85481 -0.00037 0.00006 0.00024 0.00029 -1.85452 D78 1.25795 -0.00030 0.00014 0.00018 0.00032 1.25827 D79 0.08436 0.00004 -0.00002 0.00020 0.00018 0.08454 D80 -3.08607 0.00011 0.00006 0.00014 0.00021 -3.08586 D81 2.72183 -0.00004 0.00006 0.00016 0.00022 2.72205 D82 -0.44860 0.00003 0.00015 0.00010 0.00025 -0.44835 D83 -0.13483 -0.00012 0.00012 0.00013 0.00025 -0.13459 D84 3.03244 -0.00018 0.00004 0.00018 0.00023 3.03267 D85 0.13141 0.00013 -0.00016 -0.00040 -0.00057 0.13085 D86 -3.03488 0.00019 -0.00015 -0.00049 -0.00064 -3.03552 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004551 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-2.210934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240391 -1.818194 0.099505 2 6 0 1.263822 -1.800808 -0.121179 3 6 0 0.211550 0.697083 0.019448 4 6 0 -0.843871 -0.383580 0.183719 5 1 0 -0.665543 -2.322889 -0.761214 6 1 0 -0.503348 -2.411368 0.961711 7 1 0 -1.541283 -0.252239 -0.636643 8 1 0 -1.410488 -0.242139 1.091192 9 6 0 1.808423 -0.803015 -0.913443 10 1 0 2.752395 -0.958724 -1.399252 11 6 0 1.273571 0.469870 -0.839481 12 1 0 1.804237 1.298337 -1.267672 13 1 0 -0.112803 1.702771 0.210756 14 1 0 1.757903 -2.751714 -0.049599 15 6 0 1.380334 0.346572 1.885167 16 1 0 1.921662 1.257201 1.780006 17 6 0 1.917490 -0.931880 1.797821 18 1 0 2.942175 -1.163051 1.623370 19 6 0 1.120759 -1.816031 2.681360 20 6 0 0.231226 0.291676 2.817077 21 8 0 0.067173 -1.047578 3.176146 22 8 0 1.248780 -2.968282 2.956156 23 8 0 -0.492933 1.147612 3.220807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520415 0.000000 3 C 2.556810 2.714132 0.000000 4 C 1.558652 2.558098 1.519450 0.000000 5 H 1.084577 2.098729 3.240208 2.164628 0.000000 6 H 1.079074 2.160631 3.325869 2.198443 1.732803 7 H 2.164821 3.245364 2.098592 1.084724 2.251673 8 H 2.199210 3.324339 2.159116 1.079152 2.883726 9 C 2.500858 1.385591 2.381298 2.900750 2.907524 10 H 3.455681 2.135047 3.348178 3.971110 3.735015 11 C 2.899830 2.381603 1.384656 2.501774 3.400851 12 H 3.970195 3.348313 2.134207 3.456568 4.412436 13 H 3.525032 3.778934 1.073877 2.210894 4.178060 14 H 2.210626 1.073993 3.780235 3.525864 2.561909 15 C 3.240610 2.941129 2.229310 2.893983 4.279598 16 H 4.117840 3.660420 2.517495 3.590051 5.095926 17 C 2.885529 2.205647 2.954042 3.245161 3.893022 18 H 3.588886 2.503408 3.672735 4.124841 4.477398 19 C 2.918683 2.806229 3.772026 3.485670 3.911405 20 C 3.472632 3.752078 2.826919 2.923419 4.521538 21 O 3.186561 3.587712 3.609630 3.197736 4.203105 22 O 3.420642 3.291385 4.809886 4.329698 4.230840 23 O 4.313040 4.790433 3.308773 3.419301 5.284947 6 7 8 9 10 6 H 0.000000 7 H 2.879910 0.000000 8 H 2.354830 1.732808 0.000000 9 C 3.383384 3.405951 3.833345 0.000000 10 H 4.276001 4.417733 4.903611 1.073005 0.000000 11 C 3.834484 2.913071 3.382104 1.382669 2.130997 12 H 4.904795 3.740988 4.274549 2.131004 2.451661 13 H 4.200309 2.565288 2.498365 3.351700 4.229071 14 H 2.500368 4.180505 4.199771 2.132184 2.454668 15 C 3.465150 3.905630 2.960687 3.055655 3.791274 16 H 4.473106 4.484482 3.718293 3.392930 3.963347 17 C 2.957773 4.283881 3.471384 2.716515 3.304401 18 H 3.723938 5.102806 4.480733 2.801863 3.035459 19 C 2.439128 4.532224 3.378311 3.797590 4.477567 20 C 3.359826 3.919925 2.441078 4.195554 5.069243 21 O 2.662545 4.213912 2.679412 4.451573 5.305901 22 O 2.712548 5.298070 4.240479 4.469383 5.026805 23 O 4.215444 4.235391 2.703438 5.117930 6.026089 11 12 13 14 15 11 C 0.000000 12 H 1.072992 0.000000 13 H 2.131918 2.454457 0.000000 14 H 3.352178 4.229511 4.838363 0.000000 15 C 2.729525 3.320534 2.621524 3.672227 0.000000 16 H 2.810982 3.050217 2.607705 4.409724 1.064584 17 C 3.055307 3.792617 3.685410 2.598119 1.389462 18 H 3.393569 3.963769 4.420555 2.593294 2.187886 19 C 4.200597 5.075558 4.472977 2.956279 2.319085 20 C 3.806396 4.491426 2.983698 4.450932 1.480513 21 O 4.459070 5.316788 4.048499 4.020955 2.309691 22 O 5.121364 6.029370 5.586579 3.056251 3.486056 23 O 4.479488 5.044419 3.084333 5.564761 2.436130 16 17 18 19 20 16 H 0.000000 17 C 2.189157 0.000000 18 H 2.631274 1.064826 0.000000 19 C 3.301308 1.482276 2.205285 0.000000 20 C 2.205748 2.319365 3.300062 2.291750 0.000000 21 O 3.271137 2.310160 3.269570 1.394768 1.396225 22 O 4.437432 2.436360 2.811186 1.191464 3.417907 23 O 2.813927 3.487021 4.437447 3.417336 1.191651 21 22 23 21 O 0.000000 22 O 2.265766 0.000000 23 O 2.265959 4.477074 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 0.935544 0.774267 1.445129 2 6 0 1.335793 1.361440 0.100998 3 6 0 1.370506 -1.352461 0.094163 4 6 0 0.952187 -0.784287 1.439866 5 1 0 1.672145 1.126169 2.159195 6 1 0 -0.016900 1.160583 1.773781 7 1 0 1.692625 -1.125408 2.155418 8 1 0 0.006796 -1.194091 1.760595 9 6 0 2.301687 0.709521 -0.648611 10 1 0 2.875150 1.253183 -1.374497 11 6 0 2.317273 -0.673051 -0.653705 12 1 0 2.902390 -1.198308 -1.383811 13 1 0 1.263676 -2.414856 -0.020364 14 1 0 1.210511 2.423178 -0.001369 15 6 0 -0.369789 -0.692517 -1.132893 16 1 0 -0.091875 -1.309700 -1.954591 17 6 0 -0.372577 0.696923 -1.125691 18 1 0 -0.105311 1.321524 -1.945628 19 6 0 -1.445072 1.139958 -0.203401 20 6 0 -1.432786 -1.151748 -0.210362 21 8 0 -1.967032 -0.009650 0.389336 22 8 0 -1.838748 2.230166 0.072374 23 8 0 -1.814946 -2.246835 0.063079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060895 0.8998360 0.6855205 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3035698837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604440120 A.U. after 10 cycles Convg = 0.3715D-08 -V/T = 2.0021 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 0.000002379 -0.000004670 0.000009698 2 6 0.003186146 0.004236585 0.009333239 3 6 0.006059108 -0.001804173 0.009589112 4 6 -0.000009224 0.000001666 0.000018672 5 1 0.000004278 -0.000001498 0.000003787 6 1 -0.000003025 0.000002989 0.000008241 7 1 0.000006483 0.000000328 0.000006521 8 1 -0.000004176 0.000004652 -0.000006176 9 6 0.000033513 0.000052035 0.000052656 10 1 -0.000008974 0.000014988 -0.000004990 11 6 -0.000069099 -0.000035469 -0.000081398 12 1 0.000024959 -0.000013651 0.000031238 13 1 -0.000000671 -0.000005527 0.000003448 14 1 -0.000006649 0.000000836 0.000006036 15 6 -0.006013796 0.001811282 -0.009600918 16 1 -0.000018895 0.000002730 -0.000009638 17 6 -0.003199894 -0.004223208 -0.009338163 18 1 -0.000014200 0.000006776 0.000006200 19 6 -0.000026779 0.000059875 -0.000029943 20 6 -0.000046268 0.000028804 0.000040663 21 8 0.000020552 0.000017938 -0.000027051 22 8 0.000016554 -0.000113068 0.000025301 23 8 0.000067679 -0.000040219 -0.000036534 ------------------------------------------------------------------- Cartesian Forces: Max 0.009600918 RMS 0.002675937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011135046 RMS 0.001230854 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 8 10 9 11 12 13 14 15 16 17 18 19 20 DE= -9.32D-08 DEPred=-2.21D-07 R= 4.21D-01 Trust test= 4.21D-01 RLast= 8.05D-03 DXMaxT set to 4.84D-01 ITU= 0 0 1 0 1 1 1 1 1 -1 -1 1 -1 0 0 1 1 0 1 0 Eigenvalues --- 0.00123 0.00693 0.01051 0.01293 0.01598 Eigenvalues --- 0.01781 0.01840 0.02335 0.02420 0.02872 Eigenvalues --- 0.02894 0.03126 0.03562 0.04050 0.04378 Eigenvalues --- 0.04775 0.05054 0.05160 0.05706 0.06523 Eigenvalues --- 0.06868 0.07184 0.07848 0.08216 0.08477 Eigenvalues --- 0.08540 0.09737 0.10250 0.11377 0.11965 Eigenvalues --- 0.12956 0.14319 0.14920 0.15407 0.19225 Eigenvalues --- 0.21595 0.22334 0.24732 0.25541 0.25816 Eigenvalues --- 0.27144 0.27782 0.28146 0.28860 0.28906 Eigenvalues --- 0.29665 0.30300 0.31453 0.31469 0.31507 Eigenvalues --- 0.31564 0.31583 0.31587 0.31593 0.31634 Eigenvalues --- 0.32048 0.32128 0.34373 0.39042 0.92904 Eigenvalues --- 1.038691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.71807906D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57501 0.32308 0.05671 0.02042 0.02477 Iteration 1 RMS(Cart)= 0.00023881 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87317 -0.00015 0.00002 -0.00001 0.00001 2.87318 R2 2.94543 -0.00038 0.00004 -0.00004 0.00000 2.94543 R3 2.04955 0.00000 0.00000 -0.00001 -0.00001 2.04954 R4 2.03916 0.00001 0.00000 0.00000 0.00000 2.03915 R5 2.61839 -0.00021 -0.00005 0.00000 -0.00004 2.61835 R6 2.02955 0.00000 -0.00001 0.00000 -0.00001 2.02954 R7 4.16807 -0.01064 0.00000 0.00000 0.00000 4.16807 R8 2.87135 -0.00014 -0.00001 0.00001 0.00000 2.87135 R9 2.61662 -0.00021 -0.00006 -0.00002 -0.00008 2.61654 R10 2.02933 0.00000 -0.00001 0.00000 -0.00001 2.02932 R11 4.21279 -0.01114 0.00000 0.00000 0.00000 4.21279 R12 2.04983 -0.00001 -0.00001 -0.00001 -0.00002 2.04981 R13 2.03930 0.00000 -0.00001 -0.00001 -0.00001 2.03929 R14 2.02769 -0.00001 -0.00001 -0.00001 -0.00002 2.02766 R15 2.61287 -0.00047 0.00004 -0.00014 -0.00009 2.61277 R16 2.02766 -0.00001 -0.00001 -0.00001 -0.00002 2.02764 R17 2.01177 -0.00001 -0.00002 0.00000 -0.00002 2.01175 R18 2.62570 0.00072 -0.00006 0.00004 -0.00003 2.62568 R19 2.79776 -0.00005 -0.00007 0.00004 -0.00004 2.79773 R20 2.01223 -0.00002 -0.00001 -0.00002 -0.00003 2.01220 R21 2.80110 -0.00001 0.00002 0.00000 0.00002 2.80112 R22 2.63573 0.00005 -0.00004 0.00005 0.00000 2.63573 R23 2.25154 0.00012 0.00006 0.00003 0.00010 2.25164 R24 2.63848 0.00005 0.00003 -0.00005 -0.00002 2.63847 R25 2.25189 -0.00008 -0.00004 -0.00002 -0.00006 2.25183 A1 1.96099 -0.00021 0.00002 -0.00001 0.00001 1.96100 A2 1.85246 0.00004 0.00000 -0.00002 -0.00002 1.85244 A3 1.94266 0.00010 -0.00002 0.00006 0.00004 1.94270 A4 1.89590 0.00023 -0.00001 0.00002 0.00001 1.89592 A5 1.94812 -0.00010 0.00001 -0.00005 -0.00004 1.94808 A6 1.85749 -0.00003 0.00000 0.00000 0.00000 1.85748 A7 2.07155 0.00037 0.00003 0.00010 0.00012 2.07167 A8 2.02121 -0.00018 -0.00004 0.00001 -0.00002 2.02119 A9 1.74307 -0.00024 -0.00008 -0.00004 -0.00012 1.74295 A10 2.08850 -0.00014 0.00013 -0.00009 0.00004 2.08853 A11 1.66825 -0.00024 -0.00002 -0.00010 -0.00011 1.66814 A12 1.72590 0.00038 -0.00015 0.00009 -0.00006 1.72584 A13 2.07501 0.00033 -0.00002 0.00003 0.00001 2.07502 A14 2.02306 -0.00016 -0.00001 0.00000 -0.00001 2.02305 A15 1.73338 -0.00018 0.00005 -0.00009 -0.00004 1.73334 A16 2.08960 -0.00014 0.00010 -0.00010 0.00000 2.08960 A17 1.66215 -0.00016 0.00002 0.00004 0.00006 1.66221 A18 1.72795 0.00029 -0.00021 0.00018 -0.00002 1.72792 A19 1.96042 -0.00019 -0.00003 -0.00001 -0.00004 1.96039 A20 1.89602 0.00020 -0.00001 -0.00002 -0.00003 1.89599 A21 1.94912 -0.00007 0.00000 0.00008 0.00007 1.94920 A22 1.85325 0.00006 -0.00003 0.00000 -0.00003 1.85322 A23 1.94164 0.00006 0.00004 0.00000 0.00004 1.94169 A24 1.85722 -0.00003 0.00003 -0.00007 -0.00004 1.85718 A25 2.09458 0.00013 0.00017 -0.00012 0.00004 2.09462 A26 2.07181 -0.00021 0.00002 0.00004 0.00006 2.07188 A27 2.09223 0.00004 -0.00010 0.00005 -0.00004 2.09218 A28 2.07252 -0.00018 -0.00001 -0.00002 -0.00003 2.07250 A29 2.09460 0.00010 0.00003 -0.00008 -0.00005 2.09455 A30 2.09225 0.00004 -0.00020 0.00004 -0.00016 2.09210 A31 1.62025 -0.00025 -0.00001 -0.00021 -0.00022 1.62002 A32 1.86998 0.00059 0.00002 0.00004 0.00006 1.87004 A33 1.69683 -0.00022 -0.00028 0.00049 0.00021 1.69703 A34 2.19476 -0.00004 0.00012 -0.00003 0.00009 2.19485 A35 2.08123 0.00009 -0.00002 -0.00004 -0.00006 2.08118 A36 1.88127 -0.00011 0.00002 -0.00006 -0.00004 1.88123 A37 1.87822 0.00047 0.00000 -0.00007 -0.00007 1.87815 A38 1.62795 -0.00019 -0.00004 0.00004 0.00000 1.62795 A39 1.69544 -0.00021 0.00003 -0.00026 -0.00023 1.69521 A40 2.19207 -0.00005 -0.00005 0.00008 0.00003 2.19210 A41 1.87922 -0.00006 0.00001 0.00006 0.00007 1.87929 A42 2.07762 0.00008 0.00004 0.00001 0.00005 2.07767 A43 1.86381 0.00000 -0.00003 -0.00005 -0.00008 1.86374 A44 2.28706 -0.00001 -0.00001 0.00003 0.00002 2.28708 A45 2.13196 0.00001 0.00004 0.00002 0.00005 2.13201 A46 1.86360 0.00004 -0.00002 0.00001 0.00000 1.86360 A47 2.28934 -0.00005 -0.00003 -0.00006 -0.00009 2.28925 A48 2.12991 0.00001 0.00004 0.00005 0.00009 2.13000 A49 1.92675 0.00011 0.00001 0.00002 0.00003 1.92679 D1 -0.61561 -0.00015 -0.00003 0.00040 0.00037 -0.61524 D2 2.99660 -0.00021 -0.00032 0.00037 0.00006 2.99665 D3 1.16452 -0.00046 -0.00009 0.00029 0.00020 1.16472 D4 1.45419 0.00005 -0.00003 0.00041 0.00038 1.45456 D5 -1.21679 -0.00002 -0.00031 0.00038 0.00007 -1.21672 D6 -3.04887 -0.00027 -0.00009 0.00030 0.00021 -3.04866 D7 -2.81501 0.00008 -0.00004 0.00042 0.00038 -2.81462 D8 0.79720 0.00001 -0.00032 0.00040 0.00008 0.79727 D9 -1.03488 -0.00024 -0.00010 0.00031 0.00022 -1.03466 D10 0.00438 -0.00002 0.00022 -0.00038 -0.00016 0.00422 D11 2.04914 0.00007 0.00016 -0.00039 -0.00023 2.04891 D12 -2.19103 0.00011 0.00019 -0.00044 -0.00025 -2.19128 D13 -2.03967 -0.00009 0.00021 -0.00036 -0.00015 -2.03983 D14 0.00509 0.00000 0.00015 -0.00038 -0.00022 0.00486 D15 2.04810 0.00004 0.00018 -0.00042 -0.00024 2.04786 D16 2.20082 -0.00014 0.00021 -0.00034 -0.00013 2.20069 D17 -2.03761 -0.00005 0.00015 -0.00035 -0.00020 -2.03781 D18 0.00540 -0.00001 0.00018 -0.00040 -0.00022 0.00518 D19 -2.72390 -0.00006 0.00001 -0.00025 -0.00025 -2.72415 D20 0.65424 0.00013 -0.00040 -0.00014 -0.00053 0.65370 D21 -0.07133 0.00000 0.00026 -0.00020 0.00006 -0.07128 D22 -2.97638 0.00020 -0.00015 -0.00008 -0.00023 -2.97661 D23 1.73596 0.00027 0.00010 -0.00017 -0.00007 1.73589 D24 -1.16909 0.00046 -0.00030 -0.00005 -0.00036 -1.16944 D25 -1.09159 -0.00014 -0.00043 0.00033 -0.00011 -1.09170 D26 2.93941 -0.00015 -0.00037 0.00024 -0.00012 2.93929 D27 0.84829 -0.00017 -0.00041 0.00027 -0.00014 0.84815 D28 1.01048 0.00013 -0.00043 0.00039 -0.00003 1.01044 D29 -1.24170 0.00012 -0.00036 0.00031 -0.00005 -1.24175 D30 2.95036 0.00010 -0.00040 0.00034 -0.00006 2.95029 D31 3.12645 0.00000 -0.00033 0.00030 -0.00003 3.12642 D32 0.87427 -0.00001 -0.00026 0.00022 -0.00005 0.87422 D33 -1.21686 -0.00003 -0.00030 0.00024 -0.00006 -1.21692 D34 0.60749 0.00017 -0.00004 0.00018 0.00014 0.60763 D35 -1.46261 -0.00001 0.00000 0.00020 0.00021 -1.46241 D36 2.80697 -0.00003 -0.00004 0.00028 0.00024 2.80721 D37 -2.99037 0.00018 0.00013 0.00002 0.00014 -2.99023 D38 1.22270 0.00001 0.00018 0.00004 0.00021 1.22292 D39 -0.79090 -0.00002 0.00013 0.00012 0.00025 -0.79065 D40 -1.16068 0.00037 -0.00009 0.00018 0.00009 -1.16058 D41 3.05240 0.00020 -0.00004 0.00020 0.00016 3.05256 D42 1.03880 0.00017 -0.00009 0.00028 0.00020 1.03900 D43 -0.64674 -0.00017 -0.00039 0.00008 -0.00031 -0.64705 D44 2.72777 0.00005 0.00048 0.00034 0.00082 2.72859 D45 2.96875 -0.00019 -0.00054 0.00023 -0.00032 2.96843 D46 0.06008 0.00003 0.00033 0.00048 0.00081 0.06089 D47 1.16250 -0.00040 -0.00033 0.00001 -0.00032 1.16218 D48 -1.74617 -0.00018 0.00054 0.00026 0.00081 -1.74536 D49 -2.93301 0.00015 -0.00027 0.00030 0.00002 -2.93299 D50 1.10113 0.00012 -0.00041 0.00041 0.00000 1.10113 D51 -0.83938 0.00017 -0.00033 0.00028 -0.00005 -0.83943 D52 1.24809 -0.00012 -0.00027 0.00027 0.00000 1.24809 D53 -1.00096 -0.00014 -0.00040 0.00038 -0.00002 -1.00098 D54 -2.94147 -0.00010 -0.00032 0.00026 -0.00007 -2.94153 D55 -0.86798 0.00001 -0.00033 0.00032 -0.00001 -0.86798 D56 -3.11702 -0.00002 -0.00046 0.00044 -0.00003 -3.11705 D57 1.22565 0.00003 -0.00038 0.00031 -0.00008 1.22558 D58 -0.00414 0.00003 0.00059 -0.00010 0.00050 -0.00364 D59 2.90485 -0.00018 -0.00025 -0.00036 -0.00061 2.90424 D60 -2.90952 0.00022 0.00015 0.00005 0.00020 -2.90932 D61 -0.00052 0.00000 -0.00069 -0.00022 -0.00091 -0.00144 D62 -0.00523 0.00000 0.00051 -0.00046 0.00005 -0.00518 D63 1.87128 0.00012 0.00043 -0.00043 0.00001 1.87129 D64 -1.81638 0.00008 0.00046 -0.00016 0.00030 -1.81608 D65 -1.86586 -0.00013 0.00044 -0.00019 0.00025 -1.86561 D66 0.01065 -0.00002 0.00037 -0.00016 0.00021 0.01086 D67 2.60618 -0.00006 0.00039 0.00011 0.00050 2.60668 D68 1.80495 -0.00005 0.00021 0.00008 0.00029 1.80524 D69 -2.60172 0.00007 0.00013 0.00011 0.00025 -2.60148 D70 -0.00620 0.00003 0.00016 0.00038 0.00054 -0.00565 D71 1.85701 0.00043 -0.00023 -0.00017 -0.00039 1.85661 D72 -1.25669 0.00036 -0.00025 -0.00026 -0.00051 -1.25720 D73 -2.72698 0.00003 -0.00041 -0.00014 -0.00054 -2.72753 D74 0.44251 -0.00004 -0.00043 -0.00023 -0.00066 0.44185 D75 -0.07421 -0.00009 -0.00014 -0.00039 -0.00053 -0.07474 D76 3.09529 -0.00016 -0.00017 -0.00048 -0.00065 3.09464 D77 -1.85452 -0.00036 -0.00014 -0.00008 -0.00022 -1.85474 D78 1.25827 -0.00030 -0.00012 -0.00007 -0.00020 1.25808 D79 0.08454 0.00005 -0.00012 -0.00025 -0.00037 0.08417 D80 -3.08586 0.00011 -0.00010 -0.00024 -0.00034 -3.08620 D81 2.72205 -0.00003 -0.00013 0.00003 -0.00010 2.72194 D82 -0.44835 0.00003 -0.00011 0.00003 -0.00008 -0.44843 D83 -0.13459 -0.00012 0.00003 0.00000 0.00003 -0.13456 D84 3.03267 -0.00018 0.00002 -0.00001 0.00001 3.03268 D85 0.13085 0.00014 0.00007 0.00024 0.00030 0.13115 D86 -3.03552 0.00020 0.00009 0.00032 0.00041 -3.03511 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-9.680123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.5587 -DE/DX = -0.0004 ! ! R3 R(1,5) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0791 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3856 -DE/DX = -0.0002 ! ! R6 R(2,14) 1.074 -DE/DX = 0.0 ! ! R7 R(2,17) 2.2056 -DE/DX = -0.0106 ! ! R8 R(3,4) 1.5195 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.3847 -DE/DX = -0.0002 ! ! R10 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R11 R(3,15) 2.2293 -DE/DX = -0.0111 ! ! R12 R(4,7) 1.0847 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0792 -DE/DX = 0.0 ! ! R14 R(9,10) 1.073 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3827 -DE/DX = -0.0005 ! ! R16 R(11,12) 1.073 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0646 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3895 -DE/DX = 0.0007 ! ! R19 R(15,20) 1.4805 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0648 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4823 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3948 -DE/DX = 0.0001 ! ! R23 R(19,22) 1.1915 -DE/DX = 0.0001 ! ! R24 R(20,21) 1.3962 -DE/DX = 0.0001 ! ! R25 R(20,23) 1.1917 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 112.3567 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 106.1381 -DE/DX = 0.0 ! ! A3 A(2,1,6) 111.3062 -DE/DX = 0.0001 ! ! A4 A(4,1,5) 108.6273 -DE/DX = 0.0002 ! ! A5 A(4,1,6) 111.6193 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 106.4262 -DE/DX = 0.0 ! ! A7 A(1,2,9) 118.691 -DE/DX = 0.0004 ! ! A8 A(1,2,14) 115.8069 -DE/DX = -0.0002 ! ! A9 A(1,2,17) 99.8706 -DE/DX = -0.0002 ! ! A10 A(9,2,14) 119.662 -DE/DX = -0.0001 ! ! A11 A(9,2,17) 95.5836 -DE/DX = -0.0002 ! ! A12 A(14,2,17) 98.8867 -DE/DX = 0.0004 ! ! A13 A(4,3,11) 118.8891 -DE/DX = 0.0003 ! ! A14 A(4,3,13) 115.9127 -DE/DX = -0.0002 ! ! A15 A(4,3,15) 99.3152 -DE/DX = -0.0002 ! ! A16 A(11,3,13) 119.7254 -DE/DX = -0.0001 ! ! A17 A(11,3,15) 95.2343 -DE/DX = -0.0002 ! ! A18 A(13,3,15) 99.0041 -DE/DX = 0.0003 ! ! A19 A(1,4,3) 112.3238 -DE/DX = -0.0002 ! ! A20 A(1,4,7) 108.6338 -DE/DX = 0.0002 ! ! A21 A(1,4,8) 111.6764 -DE/DX = -0.0001 ! ! A22 A(3,4,7) 106.1832 -DE/DX = 0.0001 ! ! A23 A(3,4,8) 111.2479 -DE/DX = 0.0001 ! ! A24 A(7,4,8) 106.4107 -DE/DX = 0.0 ! ! A25 A(2,9,10) 120.0106 -DE/DX = 0.0001 ! ! A26 A(2,9,11) 118.7061 -DE/DX = -0.0002 ! ! A27 A(10,9,11) 119.8757 -DE/DX = 0.0 ! ! A28 A(3,11,9) 118.7467 -DE/DX = -0.0002 ! ! A29 A(3,11,12) 120.0118 -DE/DX = 0.0001 ! ! A30 A(9,11,12) 119.8774 -DE/DX = 0.0 ! ! A31 A(3,15,16) 92.8332 -DE/DX = -0.0003 ! ! A32 A(3,15,17) 107.1419 -DE/DX = 0.0006 ! ! A33 A(3,15,20) 97.221 -DE/DX = -0.0002 ! ! A34 A(16,15,17) 125.7505 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.246 -DE/DX = 0.0001 ! ! A36 A(17,15,20) 107.7888 -DE/DX = -0.0001 ! ! A37 A(2,17,15) 107.6141 -DE/DX = 0.0005 ! ! A38 A(2,17,18) 93.2747 -DE/DX = -0.0002 ! ! A39 A(2,17,19) 97.1415 -DE/DX = -0.0002 ! ! A40 A(15,17,18) 125.5963 -DE/DX = -0.0001 ! ! A41 A(15,17,19) 107.6716 -DE/DX = -0.0001 ! ! A42 A(18,17,19) 119.0388 -DE/DX = 0.0001 ! ! A43 A(17,19,21) 106.7885 -DE/DX = 0.0 ! ! A44 A(17,19,22) 131.0391 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.1521 -DE/DX = 0.0 ! ! A46 A(15,20,21) 106.7765 -DE/DX = 0.0 ! ! A47 A(15,20,23) 131.1696 -DE/DX = -0.0001 ! ! A48 A(21,20,23) 122.035 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.3948 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -35.2717 -DE/DX = -0.0001 ! ! D2 D(4,1,2,14) 171.6923 -DE/DX = -0.0002 ! ! D3 D(4,1,2,17) 66.7223 -DE/DX = -0.0005 ! ! D4 D(5,1,2,9) 83.3188 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -69.7172 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -174.6872 -DE/DX = -0.0003 ! ! D7 D(6,1,2,9) -161.288 -DE/DX = 0.0001 ! ! D8 D(6,1,2,14) 45.676 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.294 -DE/DX = -0.0002 ! ! D10 D(2,1,4,3) 0.2511 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 117.4072 -DE/DX = 0.0001 ! ! D12 D(2,1,4,8) -125.5368 -DE/DX = 0.0001 ! ! D13 D(5,1,4,3) -116.8646 -DE/DX = -0.0001 ! ! D14 D(5,1,4,7) 0.2914 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.3475 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 126.0976 -DE/DX = -0.0001 ! ! D17 D(6,1,4,7) -116.7464 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.3097 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -156.0679 -DE/DX = -0.0001 ! ! D20 D(1,2,9,11) 37.485 -DE/DX = 0.0001 ! ! D21 D(14,2,9,10) -4.0871 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -170.5342 -DE/DX = 0.0002 ! ! D23 D(17,2,9,10) 99.4633 -DE/DX = 0.0003 ! ! D24 D(17,2,9,11) -66.9837 -DE/DX = 0.0005 ! ! D25 D(1,2,17,15) -62.5437 -DE/DX = -0.0001 ! ! D26 D(1,2,17,18) 168.4159 -DE/DX = -0.0002 ! ! D27 D(1,2,17,19) 48.6032 -DE/DX = -0.0002 ! ! D28 D(9,2,17,15) 57.896 -DE/DX = 0.0001 ! ! D29 D(9,2,17,18) -71.1443 -DE/DX = 0.0001 ! ! D30 D(9,2,17,19) 169.043 -DE/DX = 0.0001 ! ! D31 D(14,2,17,15) 179.1323 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 50.092 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) -69.7207 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 34.8069 -DE/DX = 0.0002 ! ! D35 D(11,3,4,7) -83.8016 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 160.8274 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -171.3357 -DE/DX = 0.0002 ! ! D38 D(13,3,4,7) 70.0558 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -45.3151 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -66.5018 -DE/DX = 0.0004 ! ! D41 D(15,3,4,7) 174.8897 -DE/DX = 0.0002 ! ! D42 D(15,3,4,8) 59.5187 -DE/DX = 0.0002 ! ! D43 D(4,3,11,9) -37.0555 -DE/DX = -0.0002 ! ! D44 D(4,3,11,12) 156.2898 -DE/DX = 0.0001 ! ! D45 D(13,3,11,9) 170.0969 -DE/DX = -0.0002 ! ! D46 D(13,3,11,12) 3.4422 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 66.6066 -DE/DX = -0.0004 ! ! D48 D(15,3,11,12) -100.0481 -DE/DX = -0.0002 ! ! D49 D(4,3,15,16) -168.049 -DE/DX = 0.0002 ! ! D50 D(4,3,15,17) 63.0902 -DE/DX = 0.0001 ! ! D51 D(4,3,15,20) -48.0928 -DE/DX = 0.0002 ! ! D52 D(11,3,15,16) 71.5101 -DE/DX = -0.0001 ! ! D53 D(11,3,15,17) -57.3507 -DE/DX = -0.0001 ! ! D54 D(11,3,15,20) -168.5336 -DE/DX = -0.0001 ! ! D55 D(13,3,15,16) -49.7315 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.5923 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) 70.2248 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.2373 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 166.4358 -DE/DX = -0.0002 ! ! D60 D(10,9,11,3) -166.703 -DE/DX = 0.0002 ! ! D61 D(10,9,11,12) -0.0299 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.2998 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 107.2163 -DE/DX = 0.0001 ! ! D64 D(3,15,17,19) -104.071 -DE/DX = 0.0001 ! ! D65 D(16,15,17,2) -106.9057 -DE/DX = -0.0001 ! ! D66 D(16,15,17,18) 0.6104 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 149.3231 -DE/DX = -0.0001 ! ! D68 D(20,15,17,2) 103.4161 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -149.0678 -DE/DX = 0.0001 ! ! D70 D(20,15,17,19) -0.3552 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 106.3986 -DE/DX = 0.0004 ! ! D72 D(3,15,20,23) -72.0028 -DE/DX = 0.0004 ! ! D73 D(16,15,20,21) -156.2446 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) 25.354 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -4.2518 -DE/DX = -0.0001 ! ! D76 D(17,15,20,23) 177.3468 -DE/DX = -0.0002 ! ! D77 D(2,17,19,21) -106.256 -DE/DX = -0.0004 ! ! D78 D(2,17,19,22) 72.0936 -DE/DX = -0.0003 ! ! D79 D(15,17,19,21) 4.8437 -DE/DX = 0.0 ! ! D80 D(15,17,19,22) -176.8068 -DE/DX = 0.0001 ! ! D81 D(18,17,19,21) 155.9618 -DE/DX = 0.0 ! ! D82 D(18,17,19,22) -25.6886 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) -7.7112 -DE/DX = -0.0001 ! ! D84 D(22,19,21,20) 173.7591 -DE/DX = -0.0002 ! ! D85 D(15,20,21,19) 7.4971 -DE/DX = 0.0001 ! ! D86 D(23,20,21,19) -173.9225 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240391 -1.818194 0.099505 2 6 0 1.263822 -1.800808 -0.121179 3 6 0 0.211550 0.697083 0.019448 4 6 0 -0.843871 -0.383580 0.183719 5 1 0 -0.665543 -2.322889 -0.761214 6 1 0 -0.503348 -2.411368 0.961711 7 1 0 -1.541283 -0.252239 -0.636643 8 1 0 -1.410488 -0.242139 1.091192 9 6 0 1.808423 -0.803015 -0.913443 10 1 0 2.752395 -0.958724 -1.399252 11 6 0 1.273571 0.469870 -0.839481 12 1 0 1.804237 1.298337 -1.267672 13 1 0 -0.112803 1.702771 0.210756 14 1 0 1.757903 -2.751714 -0.049599 15 6 0 1.380334 0.346572 1.885167 16 1 0 1.921662 1.257201 1.780006 17 6 0 1.917490 -0.931880 1.797821 18 1 0 2.942175 -1.163051 1.623370 19 6 0 1.120759 -1.816031 2.681360 20 6 0 0.231226 0.291676 2.817077 21 8 0 0.067173 -1.047578 3.176146 22 8 0 1.248780 -2.968282 2.956156 23 8 0 -0.492933 1.147612 3.220807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520415 0.000000 3 C 2.556810 2.714132 0.000000 4 C 1.558652 2.558098 1.519450 0.000000 5 H 1.084577 2.098729 3.240208 2.164628 0.000000 6 H 1.079074 2.160631 3.325869 2.198443 1.732803 7 H 2.164821 3.245364 2.098592 1.084724 2.251673 8 H 2.199210 3.324339 2.159116 1.079152 2.883726 9 C 2.500858 1.385591 2.381298 2.900750 2.907524 10 H 3.455681 2.135047 3.348178 3.971110 3.735015 11 C 2.899830 2.381603 1.384656 2.501774 3.400851 12 H 3.970195 3.348313 2.134207 3.456568 4.412436 13 H 3.525032 3.778934 1.073877 2.210894 4.178060 14 H 2.210626 1.073993 3.780235 3.525864 2.561909 15 C 3.240610 2.941129 2.229310 2.893983 4.279598 16 H 4.117840 3.660420 2.517495 3.590051 5.095926 17 C 2.885529 2.205647 2.954042 3.245161 3.893022 18 H 3.588886 2.503408 3.672735 4.124841 4.477398 19 C 2.918683 2.806229 3.772026 3.485670 3.911405 20 C 3.472632 3.752078 2.826919 2.923419 4.521538 21 O 3.186561 3.587712 3.609630 3.197736 4.203105 22 O 3.420642 3.291385 4.809886 4.329698 4.230840 23 O 4.313040 4.790433 3.308773 3.419301 5.284947 6 7 8 9 10 6 H 0.000000 7 H 2.879910 0.000000 8 H 2.354830 1.732808 0.000000 9 C 3.383384 3.405951 3.833345 0.000000 10 H 4.276001 4.417733 4.903611 1.073005 0.000000 11 C 3.834484 2.913071 3.382104 1.382669 2.130997 12 H 4.904795 3.740988 4.274549 2.131004 2.451661 13 H 4.200309 2.565288 2.498365 3.351700 4.229071 14 H 2.500368 4.180505 4.199771 2.132184 2.454668 15 C 3.465150 3.905630 2.960687 3.055655 3.791274 16 H 4.473106 4.484482 3.718293 3.392930 3.963347 17 C 2.957773 4.283881 3.471384 2.716515 3.304401 18 H 3.723938 5.102806 4.480733 2.801863 3.035459 19 C 2.439128 4.532224 3.378311 3.797590 4.477567 20 C 3.359826 3.919925 2.441078 4.195554 5.069243 21 O 2.662545 4.213912 2.679412 4.451573 5.305901 22 O 2.712548 5.298070 4.240479 4.469383 5.026805 23 O 4.215444 4.235391 2.703438 5.117930 6.026089 11 12 13 14 15 11 C 0.000000 12 H 1.072992 0.000000 13 H 2.131918 2.454457 0.000000 14 H 3.352178 4.229511 4.838363 0.000000 15 C 2.729525 3.320534 2.621524 3.672227 0.000000 16 H 2.810982 3.050217 2.607705 4.409724 1.064584 17 C 3.055307 3.792617 3.685410 2.598119 1.389462 18 H 3.393569 3.963769 4.420555 2.593294 2.187886 19 C 4.200597 5.075558 4.472977 2.956279 2.319085 20 C 3.806396 4.491426 2.983698 4.450932 1.480513 21 O 4.459070 5.316788 4.048499 4.020955 2.309691 22 O 5.121364 6.029370 5.586579 3.056251 3.486056 23 O 4.479488 5.044419 3.084333 5.564761 2.436130 16 17 18 19 20 16 H 0.000000 17 C 2.189157 0.000000 18 H 2.631274 1.064826 0.000000 19 C 3.301308 1.482276 2.205285 0.000000 20 C 2.205748 2.319365 3.300062 2.291750 0.000000 21 O 3.271137 2.310160 3.269570 1.394768 1.396225 22 O 4.437432 2.436360 2.811186 1.191464 3.417907 23 O 2.813927 3.487021 4.437447 3.417336 1.191651 21 22 23 21 O 0.000000 22 O 2.265766 0.000000 23 O 2.265959 4.477074 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 0.935544 0.774267 1.445129 2 6 0 1.335793 1.361440 0.100998 3 6 0 1.370506 -1.352461 0.094163 4 6 0 0.952187 -0.784287 1.439866 5 1 0 1.672145 1.126169 2.159195 6 1 0 -0.016900 1.160583 1.773781 7 1 0 1.692625 -1.125408 2.155418 8 1 0 0.006796 -1.194091 1.760595 9 6 0 2.301687 0.709521 -0.648611 10 1 0 2.875150 1.253183 -1.374497 11 6 0 2.317273 -0.673051 -0.653705 12 1 0 2.902390 -1.198308 -1.383811 13 1 0 1.263676 -2.414856 -0.020364 14 1 0 1.210511 2.423178 -0.001369 15 6 0 -0.369789 -0.692517 -1.132893 16 1 0 -0.091875 -1.309700 -1.954591 17 6 0 -0.372577 0.696923 -1.125691 18 1 0 -0.105311 1.321524 -1.945628 19 6 0 -1.445072 1.139958 -0.203401 20 6 0 -1.432786 -1.151748 -0.210362 21 8 0 -1.967032 -0.009650 0.389336 22 8 0 -1.838748 2.230166 0.072374 23 8 0 -1.814946 -2.246835 0.063079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060895 0.8998360 0.6855205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52203 -20.47246 -20.47176 -11.35258 -11.35160 Alpha occ. eigenvalues -- -11.22825 -11.22724 -11.22206 -11.22074 -11.19739 Alpha occ. eigenvalues -- -11.19678 -11.19509 -11.19474 -1.50429 -1.44002 Alpha occ. eigenvalues -- -1.38776 -1.17952 -1.11277 -1.04580 -1.04512 Alpha occ. eigenvalues -- -0.94045 -0.87523 -0.85228 -0.83619 -0.79028 Alpha occ. eigenvalues -- -0.73285 -0.70596 -0.69444 -0.69274 -0.65550 Alpha occ. eigenvalues -- -0.63230 -0.63079 -0.61627 -0.61396 -0.60733 Alpha occ. eigenvalues -- -0.58151 -0.57161 -0.57107 -0.51944 -0.51874 Alpha occ. eigenvalues -- -0.49777 -0.48566 -0.46962 -0.45894 -0.43865 Alpha occ. eigenvalues -- -0.35241 -0.32545 Alpha virt. eigenvalues -- 0.06157 0.09541 0.21324 0.22540 0.23925 Alpha virt. eigenvalues -- 0.27455 0.28463 0.28804 0.30164 0.30836 Alpha virt. eigenvalues -- 0.33208 0.33929 0.35684 0.36000 0.38265 Alpha virt. eigenvalues -- 0.38758 0.40181 0.41003 0.42092 0.44867 Alpha virt. eigenvalues -- 0.47884 0.48291 0.56307 0.57982 0.64071 Alpha virt. eigenvalues -- 0.67176 0.68424 0.71635 0.83594 0.88083 Alpha virt. eigenvalues -- 0.88720 0.90886 0.93683 0.94488 0.98140 Alpha virt. eigenvalues -- 0.98284 1.00228 1.01330 1.02880 1.03316 Alpha virt. eigenvalues -- 1.06939 1.07883 1.08118 1.09910 1.11720 Alpha virt. eigenvalues -- 1.13409 1.16284 1.18864 1.21175 1.23186 Alpha virt. eigenvalues -- 1.25919 1.26385 1.29480 1.29882 1.29950 Alpha virt. eigenvalues -- 1.32044 1.33301 1.33875 1.34999 1.38353 Alpha virt. eigenvalues -- 1.40063 1.41887 1.43064 1.51115 1.54744 Alpha virt. eigenvalues -- 1.60871 1.64529 1.70321 1.76907 1.77790 Alpha virt. eigenvalues -- 1.82693 1.89236 1.90665 1.92803 1.93708 Alpha virt. eigenvalues -- 1.95970 1.96872 2.01428 2.03063 2.09280 Alpha virt. eigenvalues -- 2.14959 2.16601 2.32456 2.44262 2.52132 Alpha virt. eigenvalues -- 2.64415 3.32914 3.57461 3.72933 3.95883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.493146 0.263173 -0.063618 0.219585 0.395800 0.381045 2 C 0.263173 5.467597 -0.045686 -0.063517 -0.053136 -0.042845 3 C -0.063618 -0.045686 5.455459 0.263338 0.003663 0.002899 4 C 0.219585 -0.063517 0.263338 5.493940 -0.043454 -0.032915 5 H 0.395800 -0.053136 0.003663 -0.043454 0.473746 -0.024915 6 H 0.381045 -0.042845 0.002899 -0.032915 -0.024915 0.455129 7 H -0.043419 0.003668 -0.053364 0.395880 -0.005894 0.001851 8 H -0.032753 0.002901 -0.042927 0.380607 0.001857 -0.003977 9 C -0.106406 0.415348 -0.102680 0.010727 -0.002015 0.003965 10 H 0.001837 -0.035760 0.002515 -0.000007 -0.000021 -0.000025 11 C 0.010764 -0.102802 0.416744 -0.106023 0.000301 -0.000314 12 H -0.000004 0.002502 -0.035682 0.001830 -0.000006 0.000001 13 H 0.002246 0.000041 0.396927 -0.032717 -0.000023 -0.000038 14 H -0.032754 0.396673 0.000048 0.002258 -0.001007 -0.000597 15 C -0.003434 -0.021133 0.078134 -0.018105 -0.000028 0.000704 16 H 0.000009 0.000692 -0.009206 0.000201 0.000001 -0.000008 17 C -0.019132 0.077928 -0.019685 -0.003232 0.001447 -0.004909 18 H 0.000232 -0.010188 0.000707 0.000007 0.000001 0.000043 19 C -0.017816 -0.008408 0.001420 0.002128 0.000018 0.002844 20 C 0.002104 0.001518 -0.007114 -0.017837 0.000005 -0.000212 21 O 0.001031 -0.000508 -0.000449 0.000907 0.000027 0.000660 22 O -0.002546 -0.000358 0.000000 0.000036 -0.000022 0.002755 23 O 0.000035 0.000001 -0.000381 -0.002586 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.043419 -0.032753 -0.106406 0.001837 0.010764 -0.000004 2 C 0.003668 0.002901 0.415348 -0.035760 -0.102802 0.002502 3 C -0.053364 -0.042927 -0.102680 0.002515 0.416744 -0.035682 4 C 0.395880 0.380607 0.010727 -0.000007 -0.106023 0.001830 5 H -0.005894 0.001857 -0.002015 -0.000021 0.000301 -0.000006 6 H 0.001851 -0.003977 0.003965 -0.000025 -0.000314 0.000001 7 H 0.473943 -0.025087 0.000284 -0.000006 -0.001936 -0.000020 8 H -0.025087 0.455630 -0.000305 0.000001 0.003948 -0.000025 9 C 0.000284 -0.000305 5.270924 0.404439 0.441992 -0.034797 10 H -0.000006 0.000001 0.404439 0.419245 -0.034852 -0.001689 11 C -0.001936 0.003948 0.441992 -0.034852 5.271208 0.404368 12 H -0.000020 -0.000025 -0.034797 -0.001689 0.404368 0.419172 13 H -0.000960 -0.000627 0.003159 -0.000031 -0.035891 -0.001964 14 H -0.000022 -0.000039 -0.035731 -0.001989 0.003196 -0.000030 15 C 0.001406 -0.005070 -0.031102 -0.000016 -0.028888 0.001043 16 H 0.000001 0.000041 -0.000035 0.000002 -0.004650 0.000097 17 C -0.000026 0.000654 -0.030613 0.001051 -0.030669 -0.000018 18 H 0.000001 -0.000008 -0.005023 0.000103 -0.000010 0.000003 19 C 0.000005 -0.000189 0.000179 -0.000021 0.000325 0.000002 20 C 0.000030 0.002949 0.000317 0.000002 0.000130 -0.000019 21 O 0.000024 0.000499 -0.000017 0.000000 -0.000016 0.000000 22 O 0.000000 -0.000009 0.000031 0.000000 0.000002 0.000000 23 O -0.000021 0.003044 0.000002 0.000000 0.000029 0.000000 13 14 15 16 17 18 1 C 0.002246 -0.032754 -0.003434 0.000009 -0.019132 0.000232 2 C 0.000041 0.396673 -0.021133 0.000692 0.077928 -0.010188 3 C 0.396927 0.000048 0.078134 -0.009206 -0.019685 0.000707 4 C -0.032717 0.002258 -0.018105 0.000201 -0.003232 0.000007 5 H -0.000023 -0.001007 -0.000028 0.000001 0.001447 0.000001 6 H -0.000038 -0.000597 0.000704 -0.000008 -0.004909 0.000043 7 H -0.000960 -0.000022 0.001406 0.000001 -0.000026 0.000001 8 H -0.000627 -0.000039 -0.005070 0.000041 0.000654 -0.000008 9 C 0.003159 -0.035731 -0.031102 -0.000035 -0.030613 -0.005023 10 H -0.000031 -0.001989 -0.000016 0.000002 0.001051 0.000103 11 C -0.035891 0.003196 -0.028888 -0.004650 -0.030669 -0.000010 12 H -0.001964 -0.000030 0.001043 0.000097 -0.000018 0.000003 13 H 0.415223 0.000001 -0.011389 0.000211 0.000457 -0.000008 14 H 0.000001 0.415549 0.000518 -0.000008 -0.012319 0.000211 15 C -0.011389 0.000518 5.965468 0.394969 0.177139 -0.025591 16 H 0.000211 -0.000008 0.394969 0.383465 -0.025481 -0.000213 17 C 0.000457 -0.012319 0.177139 -0.025481 5.970984 0.395029 18 H -0.000008 0.000211 -0.025591 -0.000213 0.395029 0.384396 19 C -0.000021 0.000826 -0.075057 0.002248 0.139868 -0.026794 20 C 0.000762 -0.000024 0.141870 -0.026743 -0.075580 0.002245 21 O 0.000021 0.000024 -0.104178 0.001442 -0.104208 0.001447 22 O 0.000000 0.001506 0.003461 -0.000003 -0.082086 -0.000717 23 O 0.001342 0.000000 -0.082013 -0.000754 0.003453 -0.000003 19 20 21 22 23 1 C -0.017816 0.002104 0.001031 -0.002546 0.000035 2 C -0.008408 0.001518 -0.000508 -0.000358 0.000001 3 C 0.001420 -0.007114 -0.000449 0.000000 -0.000381 4 C 0.002128 -0.017837 0.000907 0.000036 -0.002586 5 H 0.000018 0.000005 0.000027 -0.000022 0.000000 6 H 0.002844 -0.000212 0.000660 0.002755 -0.000010 7 H 0.000005 0.000030 0.000024 0.000000 -0.000021 8 H -0.000189 0.002949 0.000499 -0.000009 0.003044 9 C 0.000179 0.000317 -0.000017 0.000031 0.000002 10 H -0.000021 0.000002 0.000000 0.000000 0.000000 11 C 0.000325 0.000130 -0.000016 0.000002 0.000029 12 H 0.000002 -0.000019 0.000000 0.000000 0.000000 13 H -0.000021 0.000762 0.000021 0.000000 0.001342 14 H 0.000826 -0.000024 0.000024 0.001506 0.000000 15 C -0.075057 0.141870 -0.104178 0.003461 -0.082013 16 H 0.002248 -0.026743 0.001442 -0.000003 -0.000754 17 C 0.139868 -0.075580 -0.104208 -0.082086 0.003453 18 H -0.026794 0.002245 0.001447 -0.000717 -0.000003 19 C 4.412721 -0.080743 0.183960 0.566121 -0.001244 20 C -0.080743 4.412195 0.183997 -0.001244 0.565985 21 O 0.183960 0.183997 8.642328 -0.045321 -0.045320 22 O 0.566121 -0.001244 -0.045321 8.142897 -0.000001 23 O -0.001244 0.565985 -0.045320 -0.000001 8.143707 Mulliken atomic charges: 1 1 C -0.449127 2 C -0.247699 3 C -0.241062 4 C -0.451052 5 H 0.253656 6 H 0.258870 7 H 0.253665 8 H 0.258886 9 C -0.202643 10 H 0.245221 11 C -0.206956 12 H 0.245238 13 H 0.263280 14 H 0.263710 15 C -0.358709 16 H 0.283722 17 C -0.360052 18 H 0.284131 19 C 0.897626 20 C 0.895409 21 O -0.716351 22 O -0.584500 23 O -0.585262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063399 2 C 0.016011 3 C 0.022217 4 C 0.061499 9 C 0.042578 11 C 0.038282 15 C -0.074987 17 C -0.075921 19 C 0.897626 20 C 0.895409 21 O -0.716351 22 O -0.584500 23 O -0.585262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1848.4134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7690 Y= 0.0405 Z= -2.1311 Tot= 6.1502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6708 YY= -84.6987 ZZ= -70.1900 XY= -0.0531 XZ= 2.2225 YZ= -0.0530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4843 YY= -4.5122 ZZ= 9.9965 XY= -0.0531 XZ= 2.2225 YZ= -0.0530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0883 YYY= 0.4240 ZZZ= 1.6260 XYY= 31.9396 XXY= -0.3623 XXZ= -14.4604 XZZ= -0.1369 YZZ= 0.0026 YYZ= -5.6360 XYZ= -0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.8672 YYYY= -857.1210 ZZZZ= -406.4569 XXXY= 0.3343 XXXZ= -13.4811 YYYX= -0.6649 YYYZ= -0.2703 ZZZX= -6.3185 ZZZY= 0.0390 XXYY= -375.1044 XXZZ= -246.3329 YYZZ= -185.8352 XXYZ= -0.2561 YYXZ= -0.9895 ZZXY= -0.0189 N-N= 8.243035698837D+02 E-N=-3.065705324907D+03 KE= 6.043601336246D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C10H10O3|DF910|13-Mar-2013|0||# opt=m odredundant hf/3-21g geom=connectivity||diels alder 2 mal 321G HF frez e||0,1|C,-0.2403908699,-1.8181942557,0.0995045344|C,1.2638223943,-1.80 08082766,-0.1211788209|C,0.2115495346,0.6970826037,0.0194476184|C,-0.8 43870705,-0.3835804772,0.1837185261|H,-0.6655426611,-2.3228887556,-0.7 612139308|H,-0.5033480188,-2.4113684103,0.9617107402|H,-1.5412828534,- 0.2522385402,-0.6366425992|H,-1.4104883895,-0.2421387122,1.0911922403| C,1.8084228975,-0.803014937,-0.9134427158|H,2.7523948831,-0.958723678, -1.3992522555|C,1.2735705381,0.4698703884,-0.8394809895|H,1.8042373965 ,1.2983372755,-1.2676723944|H,-0.1128029413,1.7027708109,0.2107561026| H,1.757903018,-2.7517140078,-0.0495985132|C,1.3803342558,0.3465717166, 1.8851667969|H,1.9216615303,1.2572005971,1.7800057554|C,1.9174895616,- 0.9318798943,1.7978211262|H,2.9421749726,-1.1630512927,1.6233699011|C, 1.1207592712,-1.8160311279,2.6813596554|C,0.23122611,0.2916761032,2.81 70768111|O,0.0671728815,-1.0475775851,3.1761461661|O,1.248779928,-2.96 82823989,2.9561563946|O,-0.492932884,1.1476120841,3.2208074705||Versio n=EM64W-G09RevC.01|State=1-A|HF=-605.6044401|RMSD=3.715e-009|RMSF=2.67 6e-003|Dipole=1.043776,0.5747734,-2.1059337|Quadrupole=5.2745142,-1.99 08901,-3.2836241,3.430638,3.1028459,1.2695302|PG=C01 [X(C10H10O3)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 16:51:00 2013.