Entering Link 1 = C:\G09W\l1.exe PID= 5972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1 210endoopt1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- endo opt1 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.10294 0.77429 -0.75128 C 0.10287 -0.77445 -0.75121 C -2.35421 -0.76301 -0.57802 C -1.07421 -1.28964 0.09021 C -1.07391 1.2897 0.0901 C -2.3541 0.76333 -0.57786 H -2.41652 -1.1534 -1.62516 H -3.24224 -1.15094 -0.01797 H -2.41687 1.15401 -1.62482 H -3.24175 1.15124 -0.01719 H -1.06468 2.40708 0.12868 H -1.06535 -2.40704 0.12898 C -0.99424 0.67204 1.45747 H -0.94824 1.31553 2.3406 C -0.99455 -0.67186 1.45755 H -0.94875 -1.31526 2.34076 H -0.00216 1.33356 -2.18228 H -0.00154 -1.3344 -2.18199 C 1.47966 1.14939 -0.17202 C 1.47948 -1.14957 -0.1717 O 1.80192 2.35826 -0.0365 O 1.80165 -2.35844 -0.036 O 2.26593 -0.00199 0.15915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5487 estimate D2E/DX2 ! ! R2 R(1,5) 1.5358 estimate D2E/DX2 ! ! R3 R(1,17) 1.54 estimate D2E/DX2 ! ! R4 R(1,19) 1.54 estimate D2E/DX2 ! ! R5 R(2,4) 1.5359 estimate D2E/DX2 ! ! R6 R(2,18) 1.54 estimate D2E/DX2 ! ! R7 R(2,20) 1.54 estimate D2E/DX2 ! ! R8 R(3,4) 1.537 estimate D2E/DX2 ! ! R9 R(3,6) 1.5263 estimate D2E/DX2 ! ! R10 R(3,7) 1.1193 estimate D2E/DX2 ! ! R11 R(3,8) 1.1193 estimate D2E/DX2 ! ! R12 R(4,12) 1.1181 estimate D2E/DX2 ! ! R13 R(4,15) 1.5025 estimate D2E/DX2 ! ! R14 R(5,6) 1.5369 estimate D2E/DX2 ! ! R15 R(5,11) 1.1181 estimate D2E/DX2 ! ! R16 R(5,13) 1.5025 estimate D2E/DX2 ! ! R17 R(6,9) 1.1192 estimate D2E/DX2 ! ! R18 R(6,10) 1.1193 estimate D2E/DX2 ! ! R19 R(13,14) 1.0937 estimate D2E/DX2 ! ! R20 R(13,15) 1.3439 estimate D2E/DX2 ! ! R21 R(15,16) 1.0937 estimate D2E/DX2 ! ! R22 R(19,21) 1.2584 estimate D2E/DX2 ! ! R23 R(19,23) 1.433 estimate D2E/DX2 ! ! R24 R(20,22) 1.2584 estimate D2E/DX2 ! ! R25 R(20,23) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.6055 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.2971 estimate D2E/DX2 ! ! A3 A(2,1,19) 104.0988 estimate D2E/DX2 ! ! A4 A(5,1,17) 109.5668 estimate D2E/DX2 ! ! A5 A(5,1,19) 113.4055 estimate D2E/DX2 ! ! A6 A(17,1,19) 108.7887 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.6028 estimate D2E/DX2 ! ! A8 A(1,2,18) 111.3193 estimate D2E/DX2 ! ! A9 A(1,2,20) 104.0968 estimate D2E/DX2 ! ! A10 A(4,2,18) 109.5762 estimate D2E/DX2 ! ! A11 A(4,2,20) 113.4045 estimate D2E/DX2 ! ! A12 A(18,2,20) 108.7629 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.0311 estimate D2E/DX2 ! ! A14 A(4,3,7) 109.4872 estimate D2E/DX2 ! ! A15 A(4,3,8) 108.9318 estimate D2E/DX2 ! ! A16 A(6,3,7) 110.4198 estimate D2E/DX2 ! ! A17 A(6,3,8) 110.28 estimate D2E/DX2 ! ! A18 A(7,3,8) 107.6423 estimate D2E/DX2 ! ! A19 A(2,4,3) 106.5671 estimate D2E/DX2 ! ! A20 A(2,4,12) 110.3739 estimate D2E/DX2 ! ! A21 A(2,4,15) 108.6628 estimate D2E/DX2 ! ! A22 A(3,4,12) 111.3522 estimate D2E/DX2 ! ! A23 A(3,4,15) 107.3931 estimate D2E/DX2 ! ! A24 A(12,4,15) 112.2669 estimate D2E/DX2 ! ! A25 A(1,5,6) 106.5742 estimate D2E/DX2 ! ! A26 A(1,5,11) 110.3633 estimate D2E/DX2 ! ! A27 A(1,5,13) 108.6624 estimate D2E/DX2 ! ! A28 A(6,5,11) 111.3545 estimate D2E/DX2 ! ! A29 A(6,5,13) 107.3912 estimate D2E/DX2 ! ! A30 A(11,5,13) 112.2707 estimate D2E/DX2 ! ! A31 A(3,6,5) 110.0351 estimate D2E/DX2 ! ! A32 A(3,6,9) 110.4236 estimate D2E/DX2 ! ! A33 A(3,6,10) 110.2775 estimate D2E/DX2 ! ! A34 A(5,6,9) 109.494 estimate D2E/DX2 ! ! A35 A(5,6,10) 108.9166 estimate D2E/DX2 ! ! A36 A(9,6,10) 107.6451 estimate D2E/DX2 ! ! A37 A(5,13,14) 119.6846 estimate D2E/DX2 ! ! A38 A(5,13,15) 114.2755 estimate D2E/DX2 ! ! A39 A(14,13,15) 126.039 estimate D2E/DX2 ! ! A40 A(4,15,13) 114.2746 estimate D2E/DX2 ! ! A41 A(4,15,16) 119.6855 estimate D2E/DX2 ! ! A42 A(13,15,16) 126.0389 estimate D2E/DX2 ! ! A43 A(1,19,21) 120.2269 estimate D2E/DX2 ! ! A44 A(1,19,23) 112.4407 estimate D2E/DX2 ! ! A45 A(21,19,23) 127.3324 estimate D2E/DX2 ! ! A46 A(2,20,22) 120.2269 estimate D2E/DX2 ! ! A47 A(2,20,23) 112.5318 estimate D2E/DX2 ! ! A48 A(22,20,23) 127.2412 estimate D2E/DX2 ! ! A49 A(19,23,20) 106.8318 estimate D2E/DX2 ! ! D1 D(5,1,2,4) 0.0046 estimate D2E/DX2 ! ! D2 D(5,1,2,18) 121.3901 estimate D2E/DX2 ! ! D3 D(5,1,2,20) -121.6088 estimate D2E/DX2 ! ! D4 D(17,1,2,4) -121.3563 estimate D2E/DX2 ! ! D5 D(17,1,2,18) 0.0292 estimate D2E/DX2 ! ! D6 D(17,1,2,20) 117.0303 estimate D2E/DX2 ! ! D7 D(19,1,2,4) 121.6218 estimate D2E/DX2 ! ! D8 D(19,1,2,18) -116.9928 estimate D2E/DX2 ! ! D9 D(19,1,2,20) 0.0084 estimate D2E/DX2 ! ! D10 D(2,1,5,6) -60.9645 estimate D2E/DX2 ! ! D11 D(2,1,5,11) 177.9902 estimate D2E/DX2 ! ! D12 D(2,1,5,13) 54.4828 estimate D2E/DX2 ! ! D13 D(17,1,5,6) 61.433 estimate D2E/DX2 ! ! D14 D(17,1,5,11) -59.6124 estimate D2E/DX2 ! ! D15 D(17,1,5,13) 176.8803 estimate D2E/DX2 ! ! D16 D(19,1,5,6) -176.8102 estimate D2E/DX2 ! ! D17 D(19,1,5,11) 62.1444 estimate D2E/DX2 ! ! D18 D(19,1,5,13) -61.3629 estimate D2E/DX2 ! ! D19 D(2,1,19,21) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,19,23) -0.0099 estimate D2E/DX2 ! ! D21 D(5,1,19,21) -60.9418 estimate D2E/DX2 ! ! D22 D(5,1,19,23) 119.0483 estimate D2E/DX2 ! ! D23 D(17,1,19,21) 61.2486 estimate D2E/DX2 ! ! D24 D(17,1,19,23) -118.7613 estimate D2E/DX2 ! ! D25 D(1,2,4,3) 60.9611 estimate D2E/DX2 ! ! D26 D(1,2,4,12) -177.9946 estimate D2E/DX2 ! ! D27 D(1,2,4,15) -54.4849 estimate D2E/DX2 ! ! D28 D(18,2,4,3) -61.4682 estimate D2E/DX2 ! ! D29 D(18,2,4,12) 59.5761 estimate D2E/DX2 ! ! D30 D(18,2,4,15) -176.9142 estimate D2E/DX2 ! ! D31 D(20,2,4,3) 176.8021 estimate D2E/DX2 ! ! D32 D(20,2,4,12) -62.1536 estimate D2E/DX2 ! ! D33 D(20,2,4,15) 61.3561 estimate D2E/DX2 ! ! D34 D(1,2,20,22) 180.0 estimate D2E/DX2 ! ! D35 D(1,2,20,23) -0.0049 estimate D2E/DX2 ! ! D36 D(4,2,20,22) 60.9468 estimate D2E/DX2 ! ! D37 D(4,2,20,23) -119.0581 estimate D2E/DX2 ! ! D38 D(18,2,20,22) -61.2362 estimate D2E/DX2 ! ! D39 D(18,2,20,23) 118.7589 estimate D2E/DX2 ! ! D40 D(6,3,4,2) -61.2521 estimate D2E/DX2 ! ! D41 D(6,3,4,12) 178.3309 estimate D2E/DX2 ! ! D42 D(6,3,4,15) 55.0461 estimate D2E/DX2 ! ! D43 D(7,3,4,2) 60.2777 estimate D2E/DX2 ! ! D44 D(7,3,4,12) -60.1394 estimate D2E/DX2 ! ! D45 D(7,3,4,15) 176.5758 estimate D2E/DX2 ! ! D46 D(8,3,4,2) 177.7455 estimate D2E/DX2 ! ! D47 D(8,3,4,12) 57.3284 estimate D2E/DX2 ! ! D48 D(8,3,4,15) -65.9564 estimate D2E/DX2 ! ! D49 D(4,3,6,5) 0.0157 estimate D2E/DX2 ! ! D50 D(4,3,6,9) 121.001 estimate D2E/DX2 ! ! D51 D(4,3,6,10) -120.1568 estimate D2E/DX2 ! ! D52 D(7,3,6,5) -120.9562 estimate D2E/DX2 ! ! D53 D(7,3,6,9) 0.0292 estimate D2E/DX2 ! ! D54 D(7,3,6,10) 118.8714 estimate D2E/DX2 ! ! D55 D(8,3,6,5) 120.206 estimate D2E/DX2 ! ! D56 D(8,3,6,9) -118.8087 estimate D2E/DX2 ! ! D57 D(8,3,6,10) 0.0335 estimate D2E/DX2 ! ! D58 D(2,4,15,13) 57.2507 estimate D2E/DX2 ! ! D59 D(2,4,15,16) -123.0745 estimate D2E/DX2 ! ! D60 D(3,4,15,13) -57.6587 estimate D2E/DX2 ! ! D61 D(3,4,15,16) 122.0161 estimate D2E/DX2 ! ! D62 D(12,4,15,13) 179.6201 estimate D2E/DX2 ! ! D63 D(12,4,15,16) -0.7051 estimate D2E/DX2 ! ! D64 D(1,5,6,3) 61.2336 estimate D2E/DX2 ! ! D65 D(1,5,6,9) -60.3078 estimate D2E/DX2 ! ! D66 D(1,5,6,10) -177.7741 estimate D2E/DX2 ! ! D67 D(11,5,6,3) -178.3564 estimate D2E/DX2 ! ! D68 D(11,5,6,9) 60.1022 estimate D2E/DX2 ! ! D69 D(11,5,6,10) -57.3641 estimate D2E/DX2 ! ! D70 D(13,5,6,3) -55.0667 estimate D2E/DX2 ! ! D71 D(13,5,6,9) -176.6081 estimate D2E/DX2 ! ! D72 D(13,5,6,10) 65.9256 estimate D2E/DX2 ! ! D73 D(1,5,13,14) 123.0721 estimate D2E/DX2 ! ! D74 D(1,5,13,15) -57.2709 estimate D2E/DX2 ! ! D75 D(6,5,13,14) -122.0114 estimate D2E/DX2 ! ! D76 D(6,5,13,15) 57.6457 estimate D2E/DX2 ! ! D77 D(11,5,13,14) 0.7139 estimate D2E/DX2 ! ! D78 D(11,5,13,15) -179.6291 estimate D2E/DX2 ! ! D79 D(5,13,15,4) 0.0126 estimate D2E/DX2 ! ! D80 D(5,13,15,16) -179.6381 estimate D2E/DX2 ! ! D81 D(14,13,15,4) 179.6441 estimate D2E/DX2 ! ! D82 D(14,13,15,16) -0.0065 estimate D2E/DX2 ! ! D83 D(1,19,23,20) 0.007 estimate D2E/DX2 ! ! D84 D(21,19,23,20) 179.9963 estimate D2E/DX2 ! ! D85 D(2,20,23,19) -0.0011 estimate D2E/DX2 ! ! D86 D(22,20,23,19) 179.9936 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 0.102944 0.774292 -0.751279 2 6 0 0.102872 -0.774447 -0.751205 3 6 0 -2.354213 -0.763006 -0.578023 4 6 0 -1.074211 -1.289636 0.090209 5 6 0 -1.073906 1.289696 0.090097 6 6 0 -2.354095 0.763327 -0.577858 7 1 0 -2.416517 -1.153401 -1.625163 8 1 0 -3.242235 -1.150941 -0.017970 9 1 0 -2.416868 1.154014 -1.624817 10 1 0 -3.241752 1.151237 -0.017187 11 1 0 -1.064679 2.407082 0.128675 12 1 0 -1.065349 -2.407042 0.128978 13 6 0 -0.994239 0.672043 1.457469 14 1 0 -0.948235 1.315529 2.340595 15 6 0 -0.994553 -0.671859 1.457553 16 1 0 -0.948749 -1.315258 2.340758 17 1 0 -0.002159 1.333564 -2.182282 18 1 0 -0.001539 -1.334400 -2.181992 19 6 0 1.479663 1.149392 -0.172016 20 6 0 1.479483 -1.149568 -0.171700 21 8 0 1.801924 2.358256 -0.036498 22 8 0 1.801650 -2.358437 -0.036003 23 8 0 2.265927 -0.001987 0.159151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548739 0.000000 3 C 2.903605 2.463207 0.000000 4 C 2.520634 1.535878 1.536970 0.000000 5 C 1.535751 2.520572 2.509812 2.579332 0.000000 6 C 2.463176 2.903702 1.526333 2.509796 1.536916 7 H 3.290495 2.693461 1.119282 2.182395 3.273140 8 H 3.928675 3.445159 1.119257 2.175148 3.266502 9 H 2.693828 3.291086 2.185102 3.273449 2.182404 10 H 3.444992 3.928556 2.183252 3.266134 2.174911 11 H 2.191727 3.501356 3.494535 3.696930 1.118090 12 H 3.501521 2.191992 2.205420 1.118113 3.696952 13 C 2.468366 2.859060 2.837626 2.392484 1.502514 14 H 3.310227 3.877119 3.849079 3.444850 2.254152 15 C 2.859159 2.468497 2.449603 1.502539 2.392474 16 H 3.877237 3.310380 3.286274 2.254189 3.444840 17 H 1.540000 2.550043 3.535733 3.632449 2.512821 18 H 2.550380 1.540000 2.904184 2.513071 3.632938 19 C 1.540000 2.435604 4.303569 3.541170 2.570817 20 C 2.435572 1.540000 3.874501 2.570908 3.540952 21 O 2.430306 3.634751 5.225801 4.647077 3.070544 22 O 3.634724 2.430306 4.484461 3.070642 4.646892 23 O 2.471839 2.470678 4.740071 3.580408 3.581578 6 7 8 9 10 6 C 0.000000 7 H 2.185084 0.000000 8 H 2.183275 1.806899 0.000000 9 H 1.119241 2.307415 2.928482 0.000000 10 H 1.119268 2.928815 2.302178 1.806908 0.000000 11 H 2.205383 4.192905 4.174061 2.544274 2.517552 12 H 3.494528 2.544461 2.517581 4.193271 4.173661 13 C 2.449510 3.854574 3.248642 3.428798 2.730486 14 H 3.286143 4.896805 4.112024 4.231721 3.293379 15 C 2.837430 3.428849 2.731073 3.854581 3.247836 16 H 3.848874 4.231911 3.294036 4.896781 4.111127 17 H 2.903610 3.510627 4.621158 2.484718 3.900749 18 H 3.536697 2.484942 3.901123 3.512330 4.622094 19 C 3.874461 4.753389 5.254672 4.158558 4.723953 20 C 4.303540 4.158291 4.724220 4.753903 5.254297 21 O 4.484346 5.714091 6.144782 4.665958 5.186129 22 O 5.225824 4.665884 5.186439 5.714678 6.144434 23 O 4.740622 5.141480 5.629504 5.142709 5.629880 11 12 13 14 15 11 H 0.000000 12 H 4.814124 0.000000 13 C 2.186553 3.354208 0.000000 14 H 2.469339 4.331570 1.093665 0.000000 15 C 3.354208 2.186546 1.343902 2.175229 0.000000 16 H 4.331578 2.469324 2.175232 2.630787 1.093669 17 H 2.760781 4.523762 3.830094 4.620801 4.272583 18 H 4.524173 2.760948 4.272814 5.326551 3.830316 19 C 2.854098 4.383595 3.000545 3.497928 3.477670 20 C 4.383235 2.854438 3.477321 4.275762 3.000588 21 O 2.871772 5.563875 3.590791 3.781696 4.385666 22 O 5.563554 2.872154 4.385347 5.167990 3.590823 23 O 4.110654 4.108845 3.573322 4.101876 3.572857 16 17 18 19 20 16 H 0.000000 17 H 5.326366 0.000000 18 H 4.620913 2.667964 0.000000 19 C 4.276180 2.504173 3.521816 0.000000 20 C 3.498029 3.521881 2.503770 2.298960 0.000000 21 O 5.168390 2.984811 4.635875 1.258400 3.525206 22 O 3.781787 4.635851 2.984193 3.525201 1.258400 23 O 4.101004 3.522814 3.521034 1.433023 1.430000 21 22 23 21 O 0.000000 22 O 4.716694 0.000000 23 O 2.413364 2.409668 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 0.133431 0.774605 -0.734870 2 6 0 0.134072 -0.774134 -0.734979 3 6 0 -2.324038 -0.763844 -0.576931 4 6 0 -1.047933 -1.289965 0.099110 5 6 0 -1.048816 1.289367 0.099302 6 6 0 -2.324624 0.762489 -0.576586 7 1 0 -2.379712 -1.154141 -1.624480 8 1 0 -3.215313 -1.152254 -0.022403 9 1 0 -2.381128 1.153273 -1.623866 10 1 0 -3.215896 1.149923 -0.021346 11 1 0 -1.040341 2.406752 0.138068 12 1 0 -1.038795 -2.407372 0.137801 13 6 0 -0.977287 0.671586 1.467067 14 1 0 -0.937019 1.314987 2.350535 15 6 0 -0.976982 -0.672316 1.466991 16 1 0 -0.936322 -1.315800 2.350386 17 1 0 0.036885 1.334001 -2.166428 18 1 0 0.038732 -1.333963 -2.166447 19 6 0 1.506383 1.150269 -0.147095 20 6 0 1.507261 -1.148691 -0.147051 21 8 0 1.827246 2.359265 -0.009453 22 8 0 1.829143 -2.357428 -0.009515 23 8 0 2.291124 -0.000788 0.188772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246426 0.9031732 0.6541188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8308554041 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.113778307241E-01 A.U. after 15 cycles Convg = 0.3861D-08 -V/T = 0.9998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55379 -1.45503 -1.41523 -1.36364 -1.19069 Alpha occ. eigenvalues -- -1.17747 -1.16961 -0.95052 -0.89319 -0.84979 Alpha occ. eigenvalues -- -0.82503 -0.78329 -0.67687 -0.66684 -0.65828 Alpha occ. eigenvalues -- -0.63385 -0.61162 -0.60147 -0.56981 -0.54569 Alpha occ. eigenvalues -- -0.53817 -0.53303 -0.52554 -0.50489 -0.50428 Alpha occ. eigenvalues -- -0.47880 -0.45750 -0.45597 -0.45120 -0.43363 Alpha occ. eigenvalues -- -0.41787 -0.41349 -0.40227 -0.38279 Alpha virt. eigenvalues -- 0.00041 0.01016 0.02089 0.03592 0.04864 Alpha virt. eigenvalues -- 0.05109 0.08657 0.10000 0.10494 0.11375 Alpha virt. eigenvalues -- 0.12138 0.12955 0.13000 0.13627 0.13883 Alpha virt. eigenvalues -- 0.14160 0.14861 0.14986 0.16029 0.16206 Alpha virt. eigenvalues -- 0.16507 0.16907 0.16942 0.18234 0.18543 Alpha virt. eigenvalues -- 0.19894 0.21261 0.21928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061784 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.061784 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152711 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.916129 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905640 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.916131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905637 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876226 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.169301 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850541 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.169014 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850516 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836967 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837074 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.690843 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.691335 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.272799 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.273747 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.204122 Mulliken atomic charges: 1 1 C -0.164275 2 C -0.164377 3 C -0.152736 4 C -0.061784 5 C -0.061784 6 C -0.152711 7 H 0.083871 8 H 0.094360 9 H 0.083869 10 H 0.094363 11 H 0.123692 12 H 0.123774 13 C -0.169301 14 H 0.149459 15 C -0.169014 16 H 0.149484 17 H 0.163033 18 H 0.162926 19 C 0.309157 20 C 0.308665 21 O -0.272799 22 O -0.273747 23 O -0.204122 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001242 2 C -0.001451 3 C 0.025494 4 C 0.061989 5 C 0.061907 6 C 0.025521 13 C -0.019842 15 C -0.019530 19 C 0.309157 20 C 0.308665 21 O -0.272799 22 O -0.273747 23 O -0.204122 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4274 Y= 0.0134 Z= -2.0654 Tot= 4.8855 N-N= 4.688308554041D+02 E-N=-8.406746218174D+02 KE=-4.682759538107D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008488099 0.004035390 -0.074568619 2 6 0.008381962 -0.004198115 -0.074514675 3 6 0.000215251 0.000025109 0.000100761 4 6 0.007396278 -0.001012543 -0.013575491 5 6 0.007409558 0.001048411 -0.013529304 6 6 0.000174888 -0.000034576 0.000121083 7 1 0.000357842 -0.000038732 -0.000014471 8 1 -0.000045071 0.000016222 -0.000023792 9 1 0.000359619 0.000043014 -0.000035636 10 1 -0.000058830 -0.000016614 -0.000035417 11 1 0.000316479 -0.000039551 -0.000030388 12 1 0.000336518 0.000064967 -0.000044368 13 6 0.000819961 -0.000424408 -0.000161075 14 1 -0.000109615 0.000054306 -0.000109636 15 6 0.000850275 0.000419610 -0.000199277 16 1 -0.000111310 -0.000054053 -0.000111920 17 1 0.008667744 -0.039872716 0.105675214 18 1 0.008589526 0.039943974 0.105667959 19 6 -0.018637566 0.047795888 -0.012367270 20 6 -0.019132615 -0.048532596 -0.012594845 21 8 0.008491980 -0.084944652 0.002701111 22 8 0.008427912 0.084401038 0.002668561 23 8 -0.031188883 0.001320627 -0.015018502 ------------------------------------------------------------------- Cartesian Forces: Max 0.105675214 RMS 0.029191891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113280463 RMS 0.017842940 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 --- 0.00346 0.00495 0.00530 0.00613 0.00758 Eigenvalues --- 0.01304 0.01718 0.01961 0.02003 0.02775 Eigenvalues --- 0.02995 0.03712 0.04195 0.04517 0.04582 Eigenvalues --- 0.04799 0.05026 0.05032 0.05078 0.05498 Eigenvalues --- 0.05550 0.06278 0.07420 0.07869 0.07870 Eigenvalues --- 0.08069 0.08119 0.08772 0.09399 0.10358 Eigenvalues --- 0.10358 0.10504 0.12276 0.15999 0.16000 Eigenvalues --- 0.16303 0.18639 0.21327 0.24685 0.24754 Eigenvalues --- 0.25000 0.25000 0.26634 0.26949 0.27727 Eigenvalues --- 0.28371 0.28658 0.28970 0.29019 0.31323 Eigenvalues --- 0.31637 0.31638 0.31639 0.31641 0.31756 Eigenvalues --- 0.31758 0.34392 0.34393 0.38132 0.39714 Eigenvalues --- 0.50355 0.80209 0.80209 RFO step: Lambda=-1.45729927D-01 EMin= 3.45540929D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02680883 RMS(Int)= 0.00028695 Iteration 2 RMS(Cart)= 0.00031887 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92669 -0.02560 0.00000 -0.02689 -0.02687 2.89983 R2 2.90215 -0.01293 0.00000 -0.01355 -0.01354 2.88861 R3 2.91018 -0.11327 0.00000 -0.19401 -0.19401 2.71617 R4 2.91018 -0.02833 0.00000 -0.02772 -0.02772 2.88246 R5 2.90239 -0.01303 0.00000 -0.01365 -0.01364 2.88874 R6 2.91018 -0.11328 0.00000 -0.19403 -0.19403 2.71614 R7 2.91018 -0.02836 0.00000 -0.02773 -0.02773 2.88245 R8 2.90445 -0.00106 0.00000 -0.00080 -0.00080 2.90365 R9 2.88435 -0.00173 0.00000 -0.00097 -0.00099 2.88336 R10 2.11514 0.00001 0.00000 0.00001 0.00001 2.11514 R11 2.11509 0.00002 0.00000 0.00002 0.00002 2.11511 R12 2.11293 -0.00006 0.00000 -0.00006 -0.00006 2.11287 R13 2.83939 -0.00091 0.00000 -0.00014 -0.00014 2.83925 R14 2.90435 -0.00101 0.00000 -0.00075 -0.00076 2.90359 R15 2.11288 -0.00004 0.00000 -0.00003 -0.00003 2.11285 R16 2.83934 -0.00090 0.00000 -0.00012 -0.00012 2.83922 R17 2.11506 0.00003 0.00000 0.00003 0.00003 2.11508 R18 2.11511 0.00002 0.00000 0.00002 0.00002 2.11513 R19 2.06673 -0.00006 0.00000 -0.00005 -0.00005 2.06667 R20 2.53961 -0.00202 0.00000 -0.00010 -0.00010 2.53951 R21 2.06673 -0.00006 0.00000 -0.00006 -0.00006 2.06668 R22 2.37803 -0.07914 0.00000 -0.03565 -0.03565 2.34238 R23 2.70802 -0.04503 0.00000 -0.03583 -0.03583 2.67219 R24 2.37803 -0.07863 0.00000 -0.03543 -0.03543 2.34260 R25 2.70231 -0.04359 0.00000 -0.03443 -0.03444 2.66787 A1 1.91298 0.00424 0.00000 0.00515 0.00516 1.91814 A2 1.94250 0.00044 0.00000 0.00026 0.00024 1.94275 A3 1.81687 -0.00351 0.00000 -0.00153 -0.00156 1.81531 A4 1.91230 -0.00363 0.00000 -0.00497 -0.00496 1.90734 A5 1.97930 0.00405 0.00000 0.00640 0.00638 1.98568 A6 1.89872 -0.00149 0.00000 -0.00508 -0.00507 1.89365 A7 1.91293 0.00430 0.00000 0.00520 0.00521 1.91814 A8 1.94289 0.00044 0.00000 0.00025 0.00023 1.94312 A9 1.81683 -0.00361 0.00000 -0.00165 -0.00168 1.81515 A10 1.91247 -0.00366 0.00000 -0.00500 -0.00498 1.90748 A11 1.97928 0.00408 0.00000 0.00645 0.00643 1.98571 A12 1.89827 -0.00145 0.00000 -0.00502 -0.00501 1.89326 A13 1.92041 -0.00155 0.00000 -0.00114 -0.00114 1.91926 A14 1.91091 0.00026 0.00000 -0.00037 -0.00037 1.91054 A15 1.90122 0.00055 0.00000 0.00075 0.00075 1.90197 A16 1.92719 -0.00068 0.00000 -0.00100 -0.00101 1.92618 A17 1.92475 0.00164 0.00000 0.00173 0.00174 1.92648 A18 1.87871 -0.00018 0.00000 0.00008 0.00008 1.87879 A19 1.85995 -0.00196 0.00000 -0.00149 -0.00149 1.85846 A20 1.92639 0.00248 0.00000 0.00248 0.00249 1.92888 A21 1.89652 -0.00213 0.00000 -0.00312 -0.00313 1.89339 A22 1.94346 -0.00065 0.00000 -0.00044 -0.00046 1.94301 A23 1.87436 0.00284 0.00000 0.00191 0.00192 1.87628 A24 1.95943 -0.00070 0.00000 0.00047 0.00047 1.95990 A25 1.86007 -0.00197 0.00000 -0.00150 -0.00149 1.85858 A26 1.92620 0.00250 0.00000 0.00251 0.00252 1.92872 A27 1.89652 -0.00213 0.00000 -0.00312 -0.00313 1.89338 A28 1.94350 -0.00066 0.00000 -0.00046 -0.00047 1.94303 A29 1.87433 0.00284 0.00000 0.00190 0.00191 1.87624 A30 1.95949 -0.00070 0.00000 0.00047 0.00047 1.95996 A31 1.92047 -0.00156 0.00000 -0.00115 -0.00115 1.91932 A32 1.92726 -0.00068 0.00000 -0.00100 -0.00101 1.92625 A33 1.92471 0.00164 0.00000 0.00173 0.00174 1.92644 A34 1.91103 0.00026 0.00000 -0.00037 -0.00037 1.91066 A35 1.90095 0.00056 0.00000 0.00076 0.00077 1.90172 A36 1.87876 -0.00018 0.00000 0.00007 0.00007 1.87883 A37 2.08889 0.00068 0.00000 0.00057 0.00058 2.08946 A38 1.99448 -0.00159 0.00000 -0.00147 -0.00147 1.99301 A39 2.19980 0.00092 0.00000 0.00090 0.00091 2.20070 A40 1.99447 -0.00157 0.00000 -0.00144 -0.00145 1.99302 A41 2.08891 0.00066 0.00000 0.00056 0.00056 2.08947 A42 2.19979 0.00091 0.00000 0.00089 0.00090 2.20069 A43 2.09836 0.03815 0.00000 0.04145 0.04143 2.13979 A44 1.96246 0.00009 0.00000 -0.00046 -0.00044 1.96202 A45 2.22237 -0.03824 0.00000 -0.04099 -0.04100 2.18137 A46 2.09836 0.03804 0.00000 0.04130 0.04129 2.13965 A47 1.96405 -0.00021 0.00000 -0.00074 -0.00072 1.96333 A48 2.22078 -0.03783 0.00000 -0.04056 -0.04058 2.18020 A49 1.86457 0.00724 0.00000 0.00437 0.00440 1.86897 D1 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D2 2.11866 -0.00142 0.00000 -0.00262 -0.00261 2.11605 D3 -2.12247 -0.00496 0.00000 -0.00934 -0.00934 -2.13181 D4 -2.11807 0.00141 0.00000 0.00261 0.00259 -2.11548 D5 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00050 D6 2.04256 -0.00354 0.00000 -0.00673 -0.00674 2.03582 D7 2.12270 0.00494 0.00000 0.00932 0.00931 2.13201 D8 -2.04191 0.00352 0.00000 0.00670 0.00671 -2.03520 D9 0.00015 -0.00001 0.00000 -0.00002 -0.00002 0.00013 D10 -1.06403 -0.00067 0.00000 0.00058 0.00058 -1.06345 D11 3.10651 -0.00010 0.00000 0.00062 0.00063 3.10714 D12 0.95090 0.00058 0.00000 0.00049 0.00051 0.95141 D13 1.07221 0.00028 0.00000 0.00101 0.00100 1.07321 D14 -1.04043 0.00085 0.00000 0.00105 0.00105 -1.03939 D15 3.08714 0.00152 0.00000 0.00093 0.00092 3.08807 D16 -3.08592 -0.00152 0.00000 -0.00476 -0.00479 -3.09071 D17 1.08462 -0.00094 0.00000 -0.00472 -0.00474 1.07988 D18 -1.07099 -0.00027 0.00000 -0.00485 -0.00487 -1.07585 D19 3.14159 -0.00200 0.00000 -0.00376 -0.00382 3.13778 D20 -0.00017 -0.00062 0.00000 -0.00046 -0.00048 -0.00065 D21 -1.06363 0.00305 0.00000 0.00488 0.00485 -1.05879 D22 2.07779 0.00443 0.00000 0.00818 0.00819 2.08597 D23 1.06899 0.00004 0.00000 -0.00086 -0.00090 1.06809 D24 -2.07278 0.00142 0.00000 0.00244 0.00243 -2.07034 D25 1.06397 0.00069 0.00000 -0.00055 -0.00056 1.06341 D26 -3.10659 0.00012 0.00000 -0.00059 -0.00060 -3.10719 D27 -0.95094 -0.00057 0.00000 -0.00048 -0.00050 -0.95144 D28 -1.07282 -0.00027 0.00000 -0.00099 -0.00098 -1.07380 D29 1.03980 -0.00084 0.00000 -0.00103 -0.00102 1.03878 D30 -3.08773 -0.00152 0.00000 -0.00092 -0.00092 -3.08865 D31 3.08578 0.00147 0.00000 0.00469 0.00472 3.09050 D32 -1.08479 0.00090 0.00000 0.00465 0.00467 -1.08011 D33 1.07087 0.00021 0.00000 0.00476 0.00478 1.07565 D34 3.14159 0.00202 0.00000 0.00377 0.00382 -3.13777 D35 -0.00009 0.00064 0.00000 0.00049 0.00051 0.00042 D36 1.06372 -0.00305 0.00000 -0.00487 -0.00484 1.05888 D37 -2.07796 -0.00442 0.00000 -0.00816 -0.00816 -2.08612 D38 -1.06877 -0.00005 0.00000 0.00082 0.00086 -1.06791 D39 2.07273 -0.00143 0.00000 -0.00246 -0.00245 2.07028 D40 -1.06905 0.00312 0.00000 0.00468 0.00470 -1.06435 D41 3.11246 0.00170 0.00000 0.00285 0.00286 3.11532 D42 0.96074 0.00106 0.00000 0.00126 0.00127 0.96201 D43 1.05204 0.00145 0.00000 0.00247 0.00248 1.05453 D44 -1.04963 0.00003 0.00000 0.00065 0.00065 -1.04898 D45 3.08183 -0.00060 0.00000 -0.00094 -0.00094 3.08089 D46 3.10224 0.00171 0.00000 0.00279 0.00280 3.10504 D47 1.00057 0.00029 0.00000 0.00096 0.00096 1.00153 D48 -1.15116 -0.00035 0.00000 -0.00063 -0.00063 -1.15179 D49 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D50 2.11187 -0.00113 0.00000 -0.00186 -0.00186 2.11000 D51 -2.09713 -0.00075 0.00000 -0.00131 -0.00132 -2.09845 D52 -2.11108 0.00113 0.00000 0.00186 0.00186 -2.10922 D53 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D54 2.07470 0.00039 0.00000 0.00054 0.00054 2.07524 D55 2.09799 0.00074 0.00000 0.00130 0.00130 2.09929 D56 -2.07360 -0.00039 0.00000 -0.00056 -0.00056 -2.07416 D57 0.00059 -0.00001 0.00000 -0.00001 -0.00001 0.00057 D58 0.99921 -0.00284 0.00000 -0.00333 -0.00334 0.99587 D59 -2.14805 -0.00158 0.00000 -0.00197 -0.00198 -2.15003 D60 -1.00633 -0.00095 0.00000 -0.00101 -0.00102 -1.00735 D61 2.12958 0.00031 0.00000 0.00035 0.00034 2.12993 D62 3.13496 -0.00165 0.00000 -0.00207 -0.00207 3.13289 D63 -0.01231 -0.00039 0.00000 -0.00071 -0.00071 -0.01301 D64 1.06873 -0.00313 0.00000 -0.00470 -0.00471 1.06401 D65 -1.05257 -0.00146 0.00000 -0.00248 -0.00249 -1.05506 D66 -3.10274 -0.00171 0.00000 -0.00280 -0.00281 -3.10555 D67 -3.11291 -0.00170 0.00000 -0.00285 -0.00286 -3.11576 D68 1.04898 -0.00003 0.00000 -0.00063 -0.00063 1.04835 D69 -1.00119 -0.00029 0.00000 -0.00095 -0.00095 -1.00214 D70 -0.96109 -0.00107 0.00000 -0.00127 -0.00128 -0.96237 D71 -3.08239 0.00060 0.00000 0.00094 0.00095 -3.08145 D72 1.15062 0.00034 0.00000 0.00063 0.00063 1.15125 D73 2.14801 0.00158 0.00000 0.00198 0.00199 2.15000 D74 -0.99957 0.00285 0.00000 0.00336 0.00336 -0.99620 D75 -2.12950 -0.00032 0.00000 -0.00035 -0.00035 -2.12985 D76 1.00611 0.00095 0.00000 0.00103 0.00103 1.00714 D77 0.01246 0.00037 0.00000 0.00068 0.00068 0.01314 D78 -3.13512 0.00164 0.00000 0.00206 0.00206 -3.13306 D79 0.00022 -0.00001 0.00000 -0.00001 -0.00001 0.00021 D80 -3.13528 -0.00136 0.00000 -0.00147 -0.00148 -3.13675 D81 3.13538 0.00135 0.00000 0.00146 0.00147 3.13685 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00012 0.00102 0.00000 0.00077 0.00080 0.00092 D84 3.14153 0.00253 0.00000 0.00437 0.00424 -3.13742 D85 -0.00002 -0.00103 0.00000 -0.00078 -0.00081 -0.00083 D86 3.14148 -0.00252 0.00000 -0.00434 -0.00421 3.13727 Item Value Threshold Converged? Maximum Force 0.113280 0.000450 NO RMS Force 0.017843 0.000300 NO Maximum Displacement 0.179023 0.001800 NO RMS Displacement 0.026829 0.001200 NO Predicted change in Energy=-5.556164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095742 0.767141 -0.752287 2 6 0 0.095606 -0.767382 -0.752202 3 6 0 -2.354416 -0.762747 -0.585079 4 6 0 -1.074180 -1.287592 0.083130 5 6 0 -1.073835 1.287622 0.083037 6 6 0 -2.354291 0.763063 -0.584911 7 1 0 -2.414890 -1.152085 -1.632724 8 1 0 -3.242555 -1.152503 -0.026461 9 1 0 -2.415227 1.152698 -1.632385 10 1 0 -3.242071 1.152802 -0.025683 11 1 0 -1.062574 2.405047 0.119325 12 1 0 -1.063289 -2.405026 0.119598 13 6 0 -0.993164 0.671994 1.451191 14 1 0 -0.945260 1.316250 2.333619 15 6 0 -0.993490 -0.671856 1.451254 16 1 0 -0.945799 -1.316045 2.333747 17 1 0 -0.005138 1.289448 -2.087556 18 1 0 -0.004686 -1.290318 -2.087257 19 6 0 1.464909 1.136309 -0.190388 20 6 0 1.464687 -1.136491 -0.190064 21 8 0 1.832117 2.311127 -0.044094 22 8 0 1.831727 -2.311465 -0.043578 23 8 0 2.241241 -0.001543 0.129260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534523 0.000000 3 C 2.893404 2.455719 0.000000 4 C 2.507701 1.528658 1.536545 0.000000 5 C 1.528586 2.507639 2.508042 2.575213 0.000000 6 C 2.455746 2.893482 1.525810 2.508017 1.536516 7 H 3.280529 2.688104 1.119285 2.181748 3.270234 8 H 3.918684 3.437781 1.119266 2.175342 3.266427 9 H 2.688530 3.281114 2.183913 3.270537 2.181790 10 H 3.437686 3.918548 2.184075 3.266055 2.175142 11 H 2.187268 3.487871 3.492844 3.692834 1.118071 12 H 3.488005 2.187453 2.204691 1.118082 3.692844 13 C 2.459692 2.848186 2.838641 2.391261 1.502449 14 H 3.302729 3.866163 3.850552 3.444025 2.254434 15 C 2.848285 2.459771 2.450925 1.502466 2.391239 16 H 3.866274 3.302822 3.287839 2.254455 3.444005 17 H 1.437333 2.454358 3.462376 3.534949 2.419419 18 H 2.454663 1.437322 2.838327 2.419588 3.535396 19 C 1.525331 2.411362 4.283625 3.520948 2.557905 20 C 2.411207 1.525327 3.857625 2.557989 3.520653 21 O 2.429080 3.604734 5.221918 4.627475 3.083551 22 O 3.604680 2.429085 4.496170 3.083612 4.627282 23 O 2.443597 2.442793 4.712725 3.556412 3.557220 6 7 8 9 10 6 C 0.000000 7 H 2.183890 0.000000 8 H 2.184096 1.806962 0.000000 9 H 1.119255 2.304783 2.928723 0.000000 10 H 1.119279 2.929046 2.305305 1.806976 0.000000 11 H 2.204675 4.189466 4.174893 2.542939 2.517807 12 H 3.492822 2.543092 2.517806 4.189819 4.174487 13 C 2.450851 3.854750 3.251462 3.429546 2.733115 14 H 3.287735 4.897384 4.116100 4.232817 3.296720 15 C 2.838439 3.429565 2.733671 3.854758 3.250667 16 H 3.850338 4.232966 3.297334 4.897358 4.115213 17 H 2.837876 3.460471 4.548858 2.456503 3.840277 18 H 3.463244 2.456581 3.840530 3.462072 4.549680 19 C 3.857622 4.729685 5.236960 4.139454 4.709890 20 C 4.283550 4.139158 4.710111 4.730159 5.236550 21 O 4.496109 5.705669 6.144049 4.680231 5.204752 22 O 5.221925 4.680096 5.204980 5.706255 6.143687 23 O 4.713128 5.109588 5.605442 5.110613 5.605643 11 12 13 14 15 11 H 0.000000 12 H 4.810073 0.000000 13 C 2.186815 3.353522 0.000000 14 H 2.470291 4.331710 1.093636 0.000000 15 C 3.353526 2.186792 1.343849 2.175651 0.000000 16 H 4.331723 2.470251 2.175648 2.632295 1.093640 17 H 2.689434 4.431744 3.725611 4.520104 4.164941 18 H 4.432139 2.689503 4.165138 5.217569 3.725760 19 C 2.844959 4.362216 2.992072 3.494554 3.465281 20 C 4.361796 2.845300 3.464876 4.265297 2.992063 21 O 2.900821 5.536450 3.592332 3.789080 4.372449 22 O 5.536153 2.901120 4.372112 5.150052 3.592310 23 O 4.087416 4.086165 3.558445 4.092624 3.558156 16 17 18 19 20 16 H 0.000000 17 H 5.217409 0.000000 18 H 4.520136 2.579767 0.000000 19 C 4.265772 2.404941 3.412674 0.000000 20 C 3.494611 3.412630 2.404592 2.272800 0.000000 21 O 5.150468 2.931735 4.529765 1.239533 3.470214 22 O 3.789088 4.529734 2.931173 3.470338 1.239653 23 O 4.092054 3.409861 3.408530 1.414063 1.411776 21 22 23 21 O 0.000000 22 O 4.622592 0.000000 23 O 2.354969 2.352299 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 0.127899 0.767417 -0.727991 2 6 0 0.128248 -0.767105 -0.728082 3 6 0 -2.323167 -0.763264 -0.582793 4 6 0 -1.048768 -1.287782 0.096737 5 6 0 -1.049239 1.287431 0.096938 6 6 0 -2.323526 0.762546 -0.582450 7 1 0 -2.374181 -1.152499 -1.630978 8 1 0 -3.216123 -1.153366 -0.032153 9 1 0 -2.375252 1.152283 -1.630381 10 1 0 -3.216377 1.151939 -0.031109 11 1 0 -1.038656 2.404856 0.133453 12 1 0 -1.037848 -2.405217 0.133173 13 6 0 -0.980564 0.671670 1.465687 14 1 0 -0.940728 1.315838 2.348580 15 6 0 -0.980465 -0.672180 1.465595 16 1 0 -0.940434 -1.316456 2.348404 17 1 0 0.038753 1.289849 -2.064047 18 1 0 0.040020 -1.289918 -2.064037 19 6 0 1.491889 1.136953 -0.153875 20 6 0 1.492384 -1.135847 -0.153811 21 8 0 1.857406 2.311870 -0.004182 22 8 0 1.858477 -2.310721 -0.004195 23 8 0 2.265703 -0.000691 0.172547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534252 0.9039379 0.6607781 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9732011158 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.687408575957E-01 A.U. after 13 cycles Convg = 0.3671D-08 -V/T = 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003002653 0.013868368 -0.078947113 2 6 0.002963223 -0.013978676 -0.078895789 3 6 -0.000802716 -0.000269464 0.000136548 4 6 0.002958463 -0.002895002 -0.008298056 5 6 0.002972246 0.002924762 -0.008271336 6 6 -0.000829190 0.000267779 0.000159333 7 1 0.000180328 -0.000145647 -0.000036869 8 1 -0.000017568 0.000121166 -0.000015397 9 1 0.000184364 0.000148143 -0.000050385 10 1 -0.000027833 -0.000122076 -0.000027466 11 1 0.000169482 0.000151357 0.000112051 12 1 0.000185487 -0.000137536 0.000100875 13 6 0.000004983 -0.000153340 0.000822307 14 1 -0.000117162 -0.000001387 -0.000085832 15 6 0.000033960 0.000149764 0.000799418 16 1 -0.000119258 0.000001022 -0.000086908 17 1 0.008117477 -0.036707441 0.096721287 18 1 0.008048056 0.036775101 0.096710184 19 6 -0.017594147 0.033539418 -0.010481199 20 6 -0.018046529 -0.034483693 -0.010676812 21 8 0.011671532 -0.048738101 0.004144247 22 8 0.011574568 0.048465480 0.004101499 23 8 -0.014512421 0.001220004 -0.007934588 ------------------------------------------------------------------- Cartesian Forces: Max 0.096721287 RMS 0.024979048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.103770534 RMS 0.013935508 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.74D-02 DEPred=-5.56D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0413D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03796489 RMS(Int)= 0.02105552 Iteration 2 RMS(Cart)= 0.02015909 RMS(Int)= 0.00011495 Iteration 3 RMS(Cart)= 0.00002336 RMS(Int)= 0.00011202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89983 -0.01025 -0.05373 0.00000 -0.05356 2.84626 R2 2.88861 -0.00472 -0.02708 0.00000 -0.02703 2.86158 R3 2.71617 -0.10376 -0.38802 0.00000 -0.38802 2.32814 R4 2.88246 -0.01364 -0.05544 0.00000 -0.05543 2.82703 R5 2.88874 -0.00479 -0.02729 0.00000 -0.02724 2.86150 R6 2.71614 -0.10377 -0.38807 0.00000 -0.38807 2.32808 R7 2.88245 -0.01367 -0.05545 0.00000 -0.05545 2.82700 R8 2.90365 0.00038 -0.00161 0.00000 -0.00165 2.90200 R9 2.88336 -0.00004 -0.00198 0.00000 -0.00210 2.88126 R10 2.11514 0.00008 0.00001 0.00000 0.00001 2.11516 R11 2.11511 -0.00004 0.00003 0.00000 0.00003 2.11514 R12 2.11287 0.00014 -0.00012 0.00000 -0.00012 2.11275 R13 2.83925 0.00072 -0.00028 0.00000 -0.00028 2.83897 R14 2.90359 0.00041 -0.00151 0.00000 -0.00155 2.90204 R15 2.11285 0.00016 -0.00007 0.00000 -0.00007 2.11278 R16 2.83922 0.00072 -0.00025 0.00000 -0.00025 2.83896 R17 2.11508 0.00009 0.00005 0.00000 0.00005 2.11514 R18 2.11513 -0.00003 0.00004 0.00000 0.00004 2.11517 R19 2.06667 -0.00008 -0.00011 0.00000 -0.00011 2.06657 R20 2.53951 0.00000 -0.00020 0.00000 -0.00021 2.53929 R21 2.06668 -0.00008 -0.00011 0.00000 -0.00011 2.06657 R22 2.34238 -0.04225 -0.07131 0.00000 -0.07131 2.27107 R23 2.67219 -0.02479 -0.07166 0.00000 -0.07168 2.60051 R24 2.34260 -0.04203 -0.07085 0.00000 -0.07085 2.27175 R25 2.66787 -0.02346 -0.06888 0.00000 -0.06890 2.59897 A1 1.91814 0.00195 0.01032 0.00000 0.01041 1.92855 A2 1.94275 0.00044 0.00049 0.00000 0.00039 1.94313 A3 1.81531 -0.00162 -0.00311 0.00000 -0.00331 1.81200 A4 1.90734 -0.00222 -0.00992 0.00000 -0.00984 1.89750 A5 1.98568 0.00315 0.01277 0.00000 0.01266 1.99835 A6 1.89365 -0.00163 -0.01015 0.00000 -0.01011 1.88353 A7 1.91814 0.00199 0.01042 0.00000 0.01052 1.92866 A8 1.94312 0.00043 0.00047 0.00000 0.00037 1.94349 A9 1.81515 -0.00169 -0.00337 0.00000 -0.00357 1.81158 A10 1.90748 -0.00224 -0.00997 0.00000 -0.00989 1.89759 A11 1.98571 0.00317 0.01287 0.00000 0.01277 1.99848 A12 1.89326 -0.00160 -0.01003 0.00000 -0.00999 1.88327 A13 1.91926 -0.00054 -0.00228 0.00000 -0.00230 1.91696 A14 1.91054 0.00000 -0.00075 0.00000 -0.00075 1.90979 A15 1.90197 0.00026 0.00149 0.00000 0.00150 1.90347 A16 1.92618 -0.00037 -0.00201 0.00000 -0.00206 1.92412 A17 1.92648 0.00073 0.00347 0.00000 0.00352 1.93001 A18 1.87879 -0.00005 0.00016 0.00000 0.00016 1.87895 A19 1.85846 -0.00065 -0.00298 0.00000 -0.00296 1.85550 A20 1.92888 0.00117 0.00498 0.00000 0.00503 1.93391 A21 1.89339 -0.00098 -0.00627 0.00000 -0.00634 1.88705 A22 1.94301 -0.00027 -0.00091 0.00000 -0.00097 1.94203 A23 1.87628 0.00080 0.00384 0.00000 0.00389 1.88017 A24 1.95990 -0.00013 0.00094 0.00000 0.00095 1.96085 A25 1.85858 -0.00065 -0.00299 0.00000 -0.00297 1.85561 A26 1.92872 0.00118 0.00504 0.00000 0.00509 1.93381 A27 1.89338 -0.00098 -0.00627 0.00000 -0.00634 1.88705 A28 1.94303 -0.00028 -0.00094 0.00000 -0.00100 1.94203 A29 1.87624 0.00080 0.00382 0.00000 0.00387 1.88011 A30 1.95996 -0.00013 0.00094 0.00000 0.00095 1.96091 A31 1.91932 -0.00055 -0.00231 0.00000 -0.00233 1.91699 A32 1.92625 -0.00038 -0.00202 0.00000 -0.00207 1.92418 A33 1.92644 0.00073 0.00347 0.00000 0.00352 1.92997 A34 1.91066 0.00000 -0.00074 0.00000 -0.00074 1.90992 A35 1.90172 0.00027 0.00153 0.00000 0.00154 1.90326 A36 1.87883 -0.00005 0.00015 0.00000 0.00015 1.87898 A37 2.08946 0.00027 0.00115 0.00000 0.00117 2.09063 A38 1.99301 -0.00065 -0.00295 0.00000 -0.00299 1.99001 A39 2.20070 0.00039 0.00181 0.00000 0.00183 2.20253 A40 1.99302 -0.00064 -0.00290 0.00000 -0.00295 1.99007 A41 2.08947 0.00026 0.00112 0.00000 0.00114 2.09061 A42 2.20069 0.00038 0.00179 0.00000 0.00181 2.20250 A43 2.13979 0.03303 0.08287 0.00000 0.08278 2.22257 A44 1.96202 -0.00219 -0.00088 0.00000 -0.00075 1.96127 A45 2.18137 -0.03084 -0.08200 0.00000 -0.08207 2.09930 A46 2.13965 0.03296 0.08258 0.00000 0.08250 2.22215 A47 1.96333 -0.00249 -0.00144 0.00000 -0.00132 1.96201 A48 2.18020 -0.03047 -0.08115 0.00000 -0.08122 2.09898 A49 1.86897 0.00800 0.00880 0.00000 0.00895 1.87792 D1 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D2 2.11605 -0.00119 -0.00522 0.00000 -0.00513 2.11091 D3 -2.13181 -0.00382 -0.01867 0.00000 -0.01866 -2.15047 D4 -2.11548 0.00118 0.00518 0.00000 0.00510 -2.11038 D5 0.00050 0.00000 -0.00002 0.00000 -0.00002 0.00048 D6 2.03582 -0.00263 -0.01348 0.00000 -0.01354 2.02228 D7 2.13201 0.00380 0.01863 0.00000 0.01861 2.15062 D8 -2.03520 0.00262 0.01342 0.00000 0.01349 -2.02171 D9 0.00013 -0.00001 -0.00003 0.00000 -0.00003 0.00010 D10 -1.06345 0.00004 0.00116 0.00000 0.00119 -1.06226 D11 3.10714 0.00011 0.00126 0.00000 0.00133 3.10848 D12 0.95141 0.00016 0.00101 0.00000 0.00111 0.95252 D13 1.07321 0.00040 0.00200 0.00000 0.00191 1.07512 D14 -1.03939 0.00047 0.00209 0.00000 0.00206 -1.03733 D15 3.08807 0.00052 0.00185 0.00000 0.00183 3.08990 D16 -3.09071 -0.00118 -0.00958 0.00000 -0.00977 -3.10048 D17 1.07988 -0.00111 -0.00949 0.00000 -0.00962 1.07026 D18 -1.07585 -0.00106 -0.00973 0.00000 -0.00985 -1.08570 D19 3.13778 -0.00138 -0.00763 0.00000 -0.00792 3.12986 D20 -0.00065 -0.00020 -0.00096 0.00000 -0.00108 -0.00173 D21 -1.05879 0.00164 0.00970 0.00000 0.00955 -1.04923 D22 2.08597 0.00282 0.01637 0.00000 0.01639 2.10236 D23 1.06809 -0.00028 -0.00180 0.00000 -0.00203 1.06606 D24 -2.07034 0.00090 0.00487 0.00000 0.00481 -2.06553 D25 1.06341 -0.00003 -0.00112 0.00000 -0.00114 1.06227 D26 -3.10719 -0.00009 -0.00121 0.00000 -0.00128 -3.10847 D27 -0.95144 -0.00016 -0.00099 0.00000 -0.00109 -0.95253 D28 -1.07380 -0.00039 -0.00196 0.00000 -0.00187 -1.07567 D29 1.03878 -0.00046 -0.00204 0.00000 -0.00201 1.03677 D30 -3.08865 -0.00052 -0.00183 0.00000 -0.00182 -3.09047 D31 3.09050 0.00114 0.00944 0.00000 0.00962 3.10011 D32 -1.08011 0.00108 0.00935 0.00000 0.00948 -1.07063 D33 1.07565 0.00102 0.00956 0.00000 0.00967 1.08532 D34 -3.13777 0.00139 0.00765 0.00000 0.00793 -3.12984 D35 0.00042 0.00021 0.00102 0.00000 0.00114 0.00156 D36 1.05888 -0.00164 -0.00969 0.00000 -0.00954 1.04933 D37 -2.08612 -0.00282 -0.01632 0.00000 -0.01633 -2.10245 D38 -1.06791 0.00027 0.00173 0.00000 0.00195 -1.06596 D39 2.07028 -0.00091 -0.00490 0.00000 -0.00484 2.06544 D40 -1.06435 0.00168 0.00940 0.00000 0.00950 -1.05485 D41 3.11532 0.00082 0.00573 0.00000 0.00579 3.12111 D42 0.96201 0.00062 0.00254 0.00000 0.00259 0.96460 D43 1.05453 0.00087 0.00496 0.00000 0.00501 1.05954 D44 -1.04898 0.00001 0.00130 0.00000 0.00130 -1.04768 D45 3.08089 -0.00019 -0.00189 0.00000 -0.00190 3.07899 D46 3.10504 0.00096 0.00559 0.00000 0.00564 3.11068 D47 1.00153 0.00010 0.00192 0.00000 0.00193 1.00346 D48 -1.15179 -0.00011 -0.00126 0.00000 -0.00127 -1.15305 D49 0.00027 0.00000 0.00000 0.00000 0.00000 0.00028 D50 2.11000 -0.00060 -0.00373 0.00000 -0.00375 2.10625 D51 -2.09845 -0.00045 -0.00263 0.00000 -0.00266 -2.10110 D52 -2.10922 0.00060 0.00372 0.00000 0.00374 -2.10548 D53 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00050 D54 2.07524 0.00015 0.00109 0.00000 0.00109 2.07633 D55 2.09929 0.00044 0.00261 0.00000 0.00263 2.10192 D56 -2.07416 -0.00016 -0.00112 0.00000 -0.00112 -2.07529 D57 0.00057 -0.00001 -0.00003 0.00000 -0.00003 0.00054 D58 0.99587 -0.00137 -0.00668 0.00000 -0.00671 0.98916 D59 -2.15003 -0.00081 -0.00395 0.00000 -0.00397 -2.15400 D60 -1.00735 -0.00054 -0.00204 0.00000 -0.00207 -1.00942 D61 2.12993 0.00003 0.00069 0.00000 0.00068 2.13060 D62 3.13289 -0.00066 -0.00414 0.00000 -0.00415 3.12874 D63 -0.01301 -0.00009 -0.00141 0.00000 -0.00141 -0.01442 D64 1.06401 -0.00169 -0.00943 0.00000 -0.00953 1.05448 D65 -1.05506 -0.00087 -0.00498 0.00000 -0.00503 -1.06008 D66 -3.10555 -0.00096 -0.00562 0.00000 -0.00567 -3.11122 D67 -3.11576 -0.00082 -0.00571 0.00000 -0.00577 -3.12153 D68 1.04835 0.00000 -0.00126 0.00000 -0.00127 1.04708 D69 -1.00214 -0.00009 -0.00190 0.00000 -0.00191 -1.00405 D70 -0.96237 -0.00062 -0.00256 0.00000 -0.00261 -0.96498 D71 -3.08145 0.00019 0.00189 0.00000 0.00190 -3.07955 D72 1.15125 0.00010 0.00125 0.00000 0.00126 1.15251 D73 2.15000 0.00081 0.00397 0.00000 0.00399 2.15399 D74 -0.99620 0.00138 0.00673 0.00000 0.00676 -0.98944 D75 -2.12985 -0.00003 -0.00069 0.00000 -0.00068 -2.13053 D76 1.00714 0.00054 0.00206 0.00000 0.00210 1.00923 D77 0.01314 0.00008 0.00136 0.00000 0.00135 0.01450 D78 -3.13306 0.00065 0.00412 0.00000 0.00413 -3.12893 D79 0.00021 -0.00001 -0.00003 0.00000 -0.00003 0.00018 D80 -3.13675 -0.00061 -0.00296 0.00000 -0.00298 -3.13973 D81 3.13685 0.00061 0.00293 0.00000 0.00295 3.13980 D82 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D83 0.00092 0.00034 0.00160 0.00000 0.00182 0.00274 D84 -3.13742 0.00141 0.00848 0.00000 0.00777 -3.12965 D85 -0.00083 -0.00034 -0.00163 0.00000 -0.00184 -0.00267 D86 3.13727 -0.00141 -0.00843 0.00000 -0.00773 3.12954 Item Value Threshold Converged? Maximum Force 0.103771 0.000450 NO RMS Force 0.013936 0.000300 NO Maximum Displacement 0.358247 0.001800 NO RMS Displacement 0.053774 0.001200 NO Predicted change in Energy=-8.277176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081893 0.752882 -0.754003 2 6 0 0.081628 -0.753295 -0.753897 3 6 0 -2.354243 -0.762193 -0.599120 4 6 0 -1.073594 -1.283432 0.069116 5 6 0 -1.073169 1.283405 0.069059 6 6 0 -2.354102 0.762505 -0.598945 7 1 0 -2.410966 -1.149367 -1.647784 8 1 0 -3.242632 -1.155642 -0.043459 9 1 0 -2.411272 1.149986 -1.647459 10 1 0 -3.242143 1.155955 -0.042692 11 1 0 -1.057845 2.400886 0.100692 12 1 0 -1.058655 -2.400900 0.100903 13 6 0 -0.990539 0.671892 1.438794 14 1 0 -0.938860 1.317704 2.319802 15 6 0 -0.990891 -0.671845 1.438815 16 1 0 -0.939453 -1.317629 2.319858 17 1 0 -0.009114 1.201010 -1.897998 18 1 0 -0.008974 -1.201946 -1.897681 19 6 0 1.435321 1.110031 -0.226094 20 6 0 1.435007 -1.110229 -0.225758 21 8 0 1.886485 2.211820 -0.062284 22 8 0 1.885912 -2.212482 -0.061723 23 8 0 2.191371 -0.000666 0.071351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506178 0.000000 3 C 2.873012 2.440800 0.000000 4 C 2.481784 1.514243 1.535673 0.000000 5 C 1.514283 2.481725 2.504413 2.566837 0.000000 6 C 2.440943 2.873054 1.524698 2.504369 1.535693 7 H 3.260635 2.677486 1.119292 2.180431 3.264296 8 H 3.898692 3.423056 1.119284 2.175714 3.266218 9 H 2.678026 3.261209 2.181443 3.264588 2.180540 10 H 3.423105 3.898526 2.185697 3.265841 2.175588 11 H 2.178399 3.460864 3.489335 3.684487 1.118034 12 H 3.460933 2.178424 2.203167 1.118020 3.684471 13 C 2.442341 2.826411 2.840666 2.388768 1.502315 14 H 3.287740 3.844224 3.853490 3.442332 2.255007 15 C 2.826511 2.442318 2.453584 1.502317 2.388724 16 H 3.844319 3.287711 3.290984 2.254995 3.442289 17 H 1.232000 2.266387 3.322782 3.342918 2.237926 18 H 2.266630 1.231965 2.716602 2.237933 3.343284 19 C 1.495998 2.362847 4.243250 3.480010 2.531737 20 C 2.362445 1.495984 3.823473 2.531804 3.479562 21 O 2.421472 3.539456 5.207372 4.582152 3.104635 22 O 3.539368 2.421522 4.513430 3.104662 4.581974 23 O 2.387246 2.387153 4.657474 3.507918 3.508000 6 7 8 9 10 6 C 0.000000 7 H 2.181411 0.000000 8 H 2.185712 1.807087 0.000000 9 H 1.119282 2.299353 2.929146 0.000000 10 H 1.119302 2.929451 2.311596 1.807114 0.000000 11 H 2.203194 4.182392 4.176478 2.540187 2.518248 12 H 3.489284 2.540273 2.518187 4.182719 4.176058 13 C 2.453547 3.855069 3.257127 3.431037 2.738401 14 H 3.290932 4.898496 4.124294 4.235007 3.303430 15 C 2.840452 3.430996 2.738893 3.855080 3.256356 16 H 3.853258 4.235073 3.303958 4.898467 4.123426 17 H 2.716393 3.369832 4.410074 2.415727 3.727823 18 H 3.323463 2.415529 3.727845 3.371236 4.410676 19 C 3.823547 4.681880 5.200949 4.100994 4.681283 20 C 4.243083 4.100634 4.681411 4.682272 5.200465 21 O 4.513435 5.681503 6.135796 4.702232 5.236226 22 O 5.207386 4.702017 5.236335 5.682125 6.135444 23 O 4.657580 5.045438 5.556576 5.046051 5.556425 11 12 13 14 15 11 H 0.000000 12 H 4.801787 0.000000 13 C 2.187343 3.352111 0.000000 14 H 2.472224 4.331960 1.093580 0.000000 15 C 3.352124 2.187289 1.343737 2.176499 0.000000 16 H 4.331983 2.472134 2.176483 2.635333 1.093581 17 H 2.556227 4.250988 3.518145 4.320634 3.950416 18 H 4.251356 2.556102 3.950545 5.000048 3.518149 19 C 2.826477 4.318968 2.974662 3.487327 3.439986 20 C 4.318427 2.826817 3.439472 4.243817 2.974553 21 O 2.954892 5.475187 3.591919 3.802151 4.341441 22 O 5.474966 2.955067 4.341098 5.110108 3.591820 23 O 4.040510 4.040380 3.528001 4.073325 3.528063 16 17 18 19 20 16 H 0.000000 17 H 4.999938 0.000000 18 H 4.320510 2.402956 0.000000 19 C 4.244403 2.211319 3.197723 0.000000 20 C 3.487297 3.197451 2.211067 2.220260 0.000000 21 O 5.110532 2.825753 4.314539 1.201799 3.356571 22 O 3.802022 4.314505 2.825335 3.356955 1.202158 23 O 4.073357 3.188180 3.187739 1.376130 1.375315 21 22 23 21 O 0.000000 22 O 4.424302 0.000000 23 O 2.237389 2.236771 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 0.117952 0.753102 -0.713894 2 6 0 0.117835 -0.753076 -0.713956 3 6 0 -2.320017 -0.762228 -0.594384 4 6 0 -1.049103 -1.283416 0.092225 5 6 0 -1.048931 1.283421 0.092454 6 6 0 -2.320029 0.762471 -0.594040 7 1 0 -2.361547 -1.149291 -1.643800 8 1 0 -3.216301 -1.155824 -0.051657 9 1 0 -2.362086 1.150062 -1.643229 10 1 0 -3.216053 1.155772 -0.050631 11 1 0 -1.034177 2.400901 0.124427 12 1 0 -1.034514 -2.400886 0.124103 13 6 0 -0.986036 0.671765 1.463174 14 1 0 -0.947154 1.317484 2.344906 15 6 0 -0.986255 -0.671972 1.463043 16 1 0 -0.947486 -1.317849 2.344666 17 1 0 0.043436 1.201347 -1.859035 18 1 0 0.043809 -1.201609 -1.858978 19 6 0 1.463577 1.110325 -0.166450 20 6 0 1.463479 -1.109936 -0.166361 21 8 0 1.912219 2.212139 0.003981 22 8 0 1.912076 -2.212163 0.004051 23 8 0 2.215362 -0.000332 0.141764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3154771 0.9061352 0.6752630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5801365955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.139828244645 A.U. after 13 cycles Convg = 0.4938D-08 -V/T = 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009139087 0.027748923 -0.062624245 2 6 -0.009018525 -0.027729758 -0.062568642 3 6 -0.003048644 -0.000888416 0.000236807 4 6 -0.007914256 -0.007522611 0.004582596 5 6 -0.007890067 0.007538724 0.004561320 6 6 -0.003045786 0.000902434 0.000264588 7 1 -0.000179888 -0.000372070 -0.000095813 8 1 0.000038769 0.000325573 0.000005151 9 1 -0.000171045 0.000371011 -0.000094054 10 1 0.000035475 -0.000327519 -0.000007807 11 1 -0.000136356 0.000601350 0.000435067 12 1 -0.000128594 -0.000611059 0.000429491 13 6 -0.001664864 0.000431800 0.002934523 14 1 -0.000134443 -0.000104526 -0.000039734 15 6 -0.001639017 -0.000433142 0.002943322 16 1 -0.000137462 0.000102990 -0.000038386 17 1 0.004134023 -0.018454971 0.048326044 18 1 0.004094374 0.018498262 0.048302933 19 6 -0.025676731 0.004637005 -0.008682507 20 6 -0.025641406 -0.005779146 -0.008675030 21 8 0.030171709 0.037781616 0.010676989 22 8 0.029873952 -0.037275218 0.010584904 23 8 0.027217869 0.000558749 0.008542482 ------------------------------------------------------------------- Cartesian Forces: Max 0.062624245 RMS 0.018031000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051892155 RMS 0.009809589 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 --- 0.00343 0.00427 0.00476 0.00595 0.00780 Eigenvalues --- 0.01305 0.01717 0.01963 0.02011 0.02723 Eigenvalues --- 0.02987 0.03729 0.04169 0.04487 0.04577 Eigenvalues --- 0.04721 0.05004 0.05035 0.05087 0.05512 Eigenvalues --- 0.05634 0.06250 0.07466 0.07839 0.07839 Eigenvalues --- 0.08065 0.08106 0.08733 0.09326 0.10358 Eigenvalues --- 0.10442 0.10541 0.12225 0.16000 0.16000 Eigenvalues --- 0.16460 0.18676 0.21465 0.23096 0.24763 Eigenvalues --- 0.24999 0.25426 0.26621 0.27118 0.27684 Eigenvalues --- 0.28479 0.28949 0.29017 0.30187 0.31498 Eigenvalues --- 0.31637 0.31638 0.31639 0.31641 0.31756 Eigenvalues --- 0.31759 0.34392 0.34393 0.39656 0.43958 Eigenvalues --- 0.50549 0.80209 0.92381 RFO step: Lambda=-4.81151757D-02 EMin= 3.42898043D-03 Quartic linear search produced a step of 0.27191. Iteration 1 RMS(Cart)= 0.04006497 RMS(Int)= 0.01665998 Iteration 2 RMS(Cart)= 0.01595045 RMS(Int)= 0.00015175 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00015091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84626 0.02830 -0.01456 0.10963 0.09523 2.94150 R2 2.86158 0.01441 -0.00735 0.05558 0.04830 2.90988 R3 2.32814 -0.05189 -0.10551 -0.24291 -0.34842 1.97972 R4 2.82703 0.02292 -0.01507 0.08495 0.06985 2.89688 R5 2.86150 0.01443 -0.00741 0.05568 0.04835 2.90985 R6 2.32808 -0.05188 -0.10552 -0.24283 -0.34835 1.97973 R7 2.82700 0.02292 -0.01508 0.08506 0.06997 2.89697 R8 2.90200 0.00365 -0.00045 0.01129 0.01080 2.91280 R9 2.88126 0.00405 -0.00057 0.01024 0.00954 2.89080 R10 2.11516 0.00023 0.00000 0.00069 0.00070 2.11585 R11 2.11514 -0.00014 0.00001 -0.00044 -0.00043 2.11471 R12 2.11275 0.00062 -0.00003 0.00192 0.00188 2.11463 R13 2.83897 0.00446 -0.00008 0.01127 0.01116 2.85012 R14 2.90204 0.00364 -0.00042 0.01121 0.01074 2.91278 R15 2.11278 0.00061 -0.00002 0.00188 0.00186 2.11464 R16 2.83896 0.00446 -0.00007 0.01127 0.01116 2.85013 R17 2.11514 0.00023 0.00001 0.00068 0.00070 2.11583 R18 2.11517 -0.00015 0.00001 -0.00045 -0.00044 2.11473 R19 2.06657 -0.00010 -0.00003 -0.00027 -0.00030 2.06627 R20 2.53929 0.00502 -0.00006 0.00589 0.00574 2.54504 R21 2.06657 -0.00010 -0.00003 -0.00026 -0.00029 2.06628 R22 2.27107 0.04742 -0.01939 0.06875 0.04936 2.32044 R23 2.60051 0.02750 -0.01949 0.08175 0.06231 2.66281 R24 2.27175 0.04683 -0.01927 0.06793 0.04866 2.32041 R25 2.59897 0.02810 -0.01874 0.08209 0.06341 2.66238 A1 1.92855 -0.00387 0.00283 -0.01740 -0.01436 1.91419 A2 1.94313 0.00047 0.00011 0.00431 0.00424 1.94737 A3 1.81200 0.00381 -0.00090 0.00963 0.00860 1.82060 A4 1.89750 0.00128 -0.00268 0.00369 0.00103 1.89853 A5 1.99835 0.00040 0.00344 0.00244 0.00595 2.00429 A6 1.88353 -0.00199 -0.00275 -0.00211 -0.00487 1.87866 A7 1.92866 -0.00389 0.00286 -0.01752 -0.01445 1.91420 A8 1.94349 0.00045 0.00010 0.00415 0.00407 1.94755 A9 1.81158 0.00383 -0.00097 0.00996 0.00886 1.82044 A10 1.89759 0.00128 -0.00269 0.00368 0.00100 1.89859 A11 1.99848 0.00040 0.00347 0.00240 0.00593 2.00441 A12 1.88327 -0.00199 -0.00272 -0.00208 -0.00481 1.87845 A13 1.91696 0.00203 -0.00063 0.00681 0.00613 1.92310 A14 1.90979 -0.00069 -0.00020 -0.00005 -0.00026 1.90952 A15 1.90347 -0.00048 0.00041 -0.00265 -0.00222 1.90124 A16 1.92412 0.00043 -0.00056 0.00347 0.00282 1.92695 A17 1.93001 -0.00162 0.00096 -0.00697 -0.00591 1.92409 A18 1.87895 0.00028 0.00004 -0.00080 -0.00076 1.87819 A19 1.85550 0.00264 -0.00080 0.00858 0.00773 1.86323 A20 1.93391 -0.00218 0.00137 -0.00394 -0.00244 1.93147 A21 1.88705 0.00169 -0.00172 0.00972 0.00792 1.89498 A22 1.94203 0.00068 -0.00027 0.00071 0.00034 1.94238 A23 1.88017 -0.00412 0.00106 -0.01508 -0.01390 1.86627 A24 1.96085 0.00135 0.00026 0.00044 0.00063 1.96148 A25 1.85561 0.00264 -0.00081 0.00855 0.00769 1.86330 A26 1.93381 -0.00217 0.00138 -0.00390 -0.00238 1.93143 A27 1.88705 0.00169 -0.00172 0.00974 0.00794 1.89498 A28 1.94203 0.00068 -0.00027 0.00070 0.00033 1.94236 A29 1.88011 -0.00412 0.00105 -0.01509 -0.01391 1.86620 A30 1.96091 0.00135 0.00026 0.00042 0.00061 1.96152 A31 1.91699 0.00203 -0.00063 0.00679 0.00611 1.92310 A32 1.92418 0.00043 -0.00056 0.00347 0.00282 1.92700 A33 1.92997 -0.00162 0.00096 -0.00696 -0.00590 1.92406 A34 1.90992 -0.00070 -0.00020 -0.00009 -0.00030 1.90962 A35 1.90326 -0.00048 0.00042 -0.00260 -0.00216 1.90109 A36 1.87898 0.00028 0.00004 -0.00080 -0.00077 1.87822 A37 2.09063 -0.00081 0.00032 -0.00348 -0.00314 2.08750 A38 1.99001 0.00173 -0.00081 0.00772 0.00685 1.99686 A39 2.20253 -0.00093 0.00050 -0.00426 -0.00374 2.19880 A40 1.99007 0.00172 -0.00080 0.00768 0.00682 1.99688 A41 2.09061 -0.00080 0.00031 -0.00346 -0.00312 2.08749 A42 2.20250 -0.00092 0.00049 -0.00423 -0.00371 2.19879 A43 2.22257 0.02051 0.02251 0.06141 0.08388 2.30645 A44 1.96127 -0.00871 -0.00020 -0.03295 -0.03315 1.92813 A45 2.09930 -0.01181 -0.02232 -0.02855 -0.05088 2.04842 A46 2.22215 0.02053 0.02243 0.06145 0.08384 2.30599 A47 1.96201 -0.00890 -0.00036 -0.03336 -0.03370 1.92831 A48 2.09898 -0.01164 -0.02208 -0.02818 -0.05029 2.04870 A49 1.87792 0.00998 0.00243 0.04676 0.04931 1.92723 D1 0.00006 0.00000 0.00000 0.00009 0.00008 0.00014 D2 2.11091 -0.00071 -0.00140 -0.00439 -0.00574 2.10518 D3 -2.15047 -0.00071 -0.00507 0.00060 -0.00453 -2.15499 D4 -2.11038 0.00070 0.00139 0.00435 0.00569 -2.10469 D5 0.00048 -0.00001 -0.00001 -0.00013 -0.00013 0.00034 D6 2.02228 -0.00001 -0.00368 0.00486 0.00108 2.02336 D7 2.15062 0.00071 0.00506 -0.00051 0.00461 2.15523 D8 -2.02171 0.00000 0.00367 -0.00499 -0.00122 -2.02292 D9 0.00010 0.00000 -0.00001 0.00000 0.00000 0.00009 D10 -1.06226 0.00188 0.00032 0.00364 0.00391 -1.05835 D11 3.10848 0.00066 0.00036 -0.00029 0.00009 3.10857 D12 0.95252 -0.00076 0.00030 -0.00485 -0.00448 0.94804 D13 1.07512 0.00082 0.00052 0.00030 0.00072 1.07584 D14 -1.03733 -0.00039 0.00056 -0.00362 -0.00309 -1.04042 D15 3.08990 -0.00181 0.00050 -0.00818 -0.00767 3.08223 D16 -3.10048 -0.00054 -0.00266 0.00192 -0.00082 -3.10130 D17 1.07026 -0.00175 -0.00262 -0.00200 -0.00463 1.06562 D18 -1.08570 -0.00317 -0.00268 -0.00656 -0.00921 -1.09491 D19 3.12986 0.00043 -0.00215 -0.00078 -0.00337 3.12649 D20 -0.00173 0.00087 -0.00029 0.00916 0.00850 0.00677 D21 -1.04923 -0.00155 0.00260 -0.01434 -0.01193 -1.06117 D22 2.10236 -0.00111 0.00446 -0.00440 -0.00006 2.10230 D23 1.06606 -0.00111 -0.00055 -0.00956 -0.01030 1.05576 D24 -2.06553 -0.00066 0.00131 0.00038 0.00158 -2.06395 D25 1.06227 -0.00189 -0.00031 -0.00380 -0.00406 1.05821 D26 -3.10847 -0.00067 -0.00035 0.00013 -0.00024 -3.10871 D27 -0.95253 0.00075 -0.00030 0.00468 0.00432 -0.94821 D28 -1.07567 -0.00081 -0.00051 -0.00017 -0.00058 -1.07625 D29 1.03677 0.00040 -0.00055 0.00376 0.00324 1.04001 D30 -3.09047 0.00182 -0.00049 0.00831 0.00780 -3.08267 D31 3.10011 0.00054 0.00262 -0.00178 0.00093 3.10104 D32 -1.07063 0.00175 0.00258 0.00215 0.00475 -1.06588 D33 1.08532 0.00317 0.00263 0.00670 0.00930 1.09462 D34 -3.12984 -0.00043 0.00216 0.00077 0.00337 -3.12647 D35 0.00156 -0.00087 0.00031 -0.00918 -0.00850 -0.00694 D36 1.04933 0.00155 -0.00260 0.01430 0.01189 1.06122 D37 -2.10245 0.00111 -0.00444 0.00435 0.00002 -2.10243 D38 -1.06596 0.00110 0.00053 0.00954 0.01025 -1.05571 D39 2.06544 0.00066 -0.00132 -0.00041 -0.00161 2.06382 D40 -1.05485 -0.00200 0.00258 -0.01218 -0.00940 -1.06425 D41 3.12111 -0.00139 0.00157 -0.01318 -0.01149 3.10962 D42 0.96460 -0.00072 0.00070 -0.00394 -0.00316 0.96143 D43 1.05954 -0.00062 0.00136 -0.00364 -0.00218 1.05737 D44 -1.04768 -0.00002 0.00035 -0.00464 -0.00427 -1.05195 D45 3.07899 0.00066 -0.00052 0.00460 0.00406 3.08305 D46 3.11068 -0.00096 0.00153 -0.00616 -0.00452 3.10616 D47 1.00346 -0.00035 0.00053 -0.00716 -0.00662 0.99685 D48 -1.15305 0.00032 -0.00034 0.00208 0.00172 -1.15134 D49 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D50 2.10625 0.00072 -0.00102 0.00648 0.00543 2.11168 D51 -2.10110 0.00032 -0.00072 0.00330 0.00255 -2.09856 D52 -2.10548 -0.00072 0.00102 -0.00651 -0.00545 -2.11093 D53 0.00050 0.00000 0.00000 -0.00004 -0.00004 0.00046 D54 2.07633 -0.00040 0.00030 -0.00322 -0.00292 2.07340 D55 2.10192 -0.00032 0.00072 -0.00333 -0.00258 2.09935 D56 -2.07529 0.00039 -0.00031 0.00314 0.00283 -2.07245 D57 0.00054 0.00000 -0.00001 -0.00004 -0.00005 0.00050 D58 0.98916 0.00257 -0.00183 0.01004 0.00803 0.99719 D59 -2.15400 0.00126 -0.00108 0.00382 0.00264 -2.15136 D60 -1.00942 0.00073 -0.00056 0.00281 0.00217 -1.00725 D61 2.13060 -0.00057 0.00018 -0.00341 -0.00322 2.12738 D62 3.12874 0.00187 -0.00113 0.01214 0.01092 3.13966 D63 -0.01442 0.00057 -0.00038 0.00592 0.00552 -0.00890 D64 1.05448 0.00200 -0.00259 0.01217 0.00937 1.06386 D65 -1.06008 0.00062 -0.00137 0.00366 0.00219 -1.05789 D66 -3.11122 0.00096 -0.00154 0.00618 0.00453 -3.10669 D67 -3.12153 0.00139 -0.00157 0.01319 0.01151 -3.11002 D68 1.04708 0.00002 -0.00034 0.00468 0.00433 1.05141 D69 -1.00405 0.00036 -0.00052 0.00720 0.00667 -0.99738 D70 -0.96498 0.00072 -0.00071 0.00392 0.00314 -0.96184 D71 -3.07955 -0.00066 0.00052 -0.00459 -0.00404 -3.08359 D72 1.15251 -0.00032 0.00034 -0.00207 -0.00170 1.15080 D73 2.15399 -0.00126 0.00108 -0.00378 -0.00259 2.15139 D74 -0.98944 -0.00256 0.00184 -0.00995 -0.00792 -0.99736 D75 -2.13053 0.00057 -0.00018 0.00343 0.00323 -2.12730 D76 1.00923 -0.00073 0.00057 -0.00274 -0.00210 1.00714 D77 0.01450 -0.00057 0.00037 -0.00592 -0.00554 0.00895 D78 -3.12893 -0.00187 0.00112 -0.01209 -0.01087 -3.13980 D79 0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00015 D80 -3.13973 0.00140 -0.00081 0.00667 0.00577 -3.13396 D81 3.13980 -0.00140 0.00080 -0.00665 -0.00575 3.13405 D82 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D83 0.00274 -0.00141 0.00049 -0.01499 -0.01435 -0.01161 D84 -3.12965 -0.00121 0.00211 -0.00643 -0.00529 -3.13494 D85 -0.00267 0.00141 -0.00050 0.01500 0.01435 0.01168 D86 3.12954 0.00122 -0.00210 0.00643 0.00531 3.13484 Item Value Threshold Converged? Maximum Force 0.051892 0.000450 NO RMS Force 0.009810 0.000300 NO Maximum Displacement 0.263422 0.001800 NO RMS Displacement 0.048577 0.001200 NO Predicted change in Energy=-3.847742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085255 0.778050 -0.788052 2 6 0 0.085076 -0.778524 -0.787895 3 6 0 -2.381022 -0.764706 -0.604649 4 6 0 -1.094042 -1.296760 0.056016 5 6 0 -1.093638 1.296719 0.055935 6 6 0 -2.380889 0.765040 -0.604473 7 1 0 -2.450408 -1.154970 -1.651799 8 1 0 -3.265992 -1.151882 -0.039663 9 1 0 -2.450682 1.155612 -1.651468 10 1 0 -3.265531 1.152208 -0.038945 11 1 0 -1.089223 2.415037 0.095268 12 1 0 -1.090005 -2.415074 0.095478 13 6 0 -1.013827 0.673404 1.427007 14 1 0 -0.968961 1.315838 2.310658 15 6 0 -1.014145 -0.673372 1.427049 16 1 0 -0.969522 -1.315767 2.310745 17 1 0 0.000361 1.163209 -1.758601 18 1 0 0.000433 -1.164041 -1.758327 19 6 0 1.472737 1.156911 -0.257642 20 6 0 1.472520 -1.157374 -0.257242 21 8 0 2.013384 2.242588 -0.065819 22 8 0 2.012590 -2.243301 -0.065293 23 8 0 2.226695 -0.000395 0.021206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556574 0.000000 3 C 2.914833 2.472935 0.000000 4 C 2.531408 1.539829 1.541389 0.000000 5 C 1.539844 2.531413 2.518571 2.593480 0.000000 6 C 2.473001 2.914999 1.529746 2.518580 1.541375 7 H 3.303363 2.704943 1.119662 2.185512 3.281456 8 H 3.938981 3.453824 1.119056 2.178879 3.274738 9 H 2.705367 3.304044 2.188219 3.281784 2.185567 10 H 3.453827 3.938936 2.185621 3.274421 2.178762 11 H 2.199859 3.515365 3.502770 3.712008 1.119018 12 H 3.515380 2.199876 2.209212 1.119017 3.712005 13 C 2.474959 2.867312 2.839896 2.401583 1.508222 14 H 3.317016 3.885663 3.849883 3.453220 2.258249 15 C 2.867399 2.474938 2.450406 1.508220 2.401569 16 H 3.885765 3.316983 3.285654 2.258245 3.453210 17 H 1.047625 2.172504 3.274056 3.246845 2.123016 18 H 2.172635 1.047628 2.676148 2.123047 3.247133 19 C 1.532964 2.439812 4.320241 3.564721 2.589239 20 C 2.439699 1.533011 3.889044 2.589362 3.564523 21 O 2.526693 3.656076 5.352099 4.711468 3.250089 22 O 3.655894 2.526467 4.667009 3.249895 4.711167 23 O 2.417983 2.417988 4.712422 3.564978 3.564874 6 7 8 9 10 6 C 0.000000 7 H 2.188187 0.000000 8 H 2.185636 1.806701 0.000000 9 H 1.119650 2.310582 2.930387 0.000000 10 H 1.119068 2.930665 2.304090 1.806716 0.000000 11 H 2.209192 4.201192 4.180842 2.547707 2.519735 12 H 3.502776 2.547849 2.519690 4.201554 4.180489 13 C 2.450340 3.858207 3.248851 3.431339 2.729183 14 H 3.285560 4.899045 4.109745 4.233156 3.289626 15 C 2.839735 3.431339 2.729657 3.858249 3.248172 16 H 3.849702 4.233277 3.290144 4.899049 4.108966 17 H 2.675986 3.375149 4.357000 2.453395 3.690988 18 H 3.274664 2.453171 3.691000 3.376414 4.357500 19 C 3.888996 4.762303 5.275755 4.163648 4.743315 20 C 4.320302 4.163431 4.743508 4.762907 5.275505 21 O 4.667219 5.829595 6.276537 4.860421 5.390417 22 O 5.351961 4.860022 5.390295 5.830039 6.276045 23 O 4.712451 5.099733 5.612418 5.100200 5.612189 11 12 13 14 15 11 H 0.000000 12 H 4.830111 0.000000 13 C 2.193741 3.364145 0.000000 14 H 2.476016 4.340666 1.093423 0.000000 15 C 3.364156 2.193710 1.346776 2.177100 0.000000 16 H 4.340687 2.475965 2.177098 2.631605 1.093427 17 H 2.488192 4.174998 3.378844 4.185899 3.814527 18 H 4.175280 2.488117 3.814614 4.862732 3.378867 19 C 2.875946 4.410376 3.042175 3.547297 3.517485 20 C 4.410092 2.876239 3.517154 4.321079 3.042137 21 O 3.111569 5.599183 3.722214 3.924397 4.460651 22 O 5.598851 3.111502 4.460194 5.215579 3.721946 23 O 4.103061 4.103254 3.596008 4.145634 3.596156 16 17 18 19 20 16 H 0.000000 17 H 4.862671 0.000000 18 H 4.185831 2.327250 0.000000 19 C 4.321502 2.102571 3.131541 0.000000 20 C 3.547283 3.131523 2.102460 2.314285 0.000000 21 O 5.216098 2.843032 4.303682 1.227921 3.448032 22 O 3.924139 4.303564 2.842524 3.448170 1.227907 23 O 4.145842 3.078676 3.078482 1.409101 1.408870 21 22 23 21 O 0.000000 22 O 4.485889 0.000000 23 O 2.254783 2.254762 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 0.108106 0.778264 -0.732989 2 6 0 0.108009 -0.778309 -0.733000 3 6 0 -2.361398 -0.764641 -0.601677 4 6 0 -1.088573 -1.296698 0.085863 5 6 0 -1.088311 1.296782 0.086063 6 6 0 -2.361354 0.765105 -0.601336 7 1 0 -2.408717 -1.154798 -1.650095 8 1 0 -3.258038 -1.151924 -0.055475 9 1 0 -2.409125 1.155784 -1.649527 10 1 0 -3.257719 1.152166 -0.054505 11 1 0 -1.084786 2.415096 0.125598 12 1 0 -1.085306 -2.415015 0.125283 13 6 0 -1.037329 0.673325 1.458446 14 1 0 -1.011100 1.315667 2.342912 15 6 0 -1.037574 -0.673451 1.458338 16 1 0 -1.011517 -1.315938 2.342710 17 1 0 0.043629 1.163522 -1.705069 18 1 0 0.043823 -1.163727 -1.705038 19 6 0 1.484101 1.157142 -0.173466 20 6 0 1.484003 -1.157143 -0.173314 21 8 0 2.020533 2.242828 0.029804 22 8 0 2.019975 -2.243061 0.029841 23 8 0 2.232089 -0.000153 0.121061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878697 0.8655037 0.6446526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0692315743 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.150553914575 A.U. after 13 cycles Convg = 0.4551D-08 -V/T = 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013656608 -0.017613342 0.049916535 2 6 0.013694221 0.017652869 0.049934709 3 6 0.003486146 0.001479049 0.000153940 4 6 0.000984549 0.005904631 0.005830293 5 6 0.001000258 -0.005896848 0.005827548 6 6 0.003475047 -0.001480857 0.000168713 7 1 0.000097315 0.000320415 0.000350144 8 1 0.000301854 0.000050582 0.000171285 9 1 0.000102452 -0.000321961 0.000347633 10 1 0.000296791 -0.000051470 0.000161993 11 1 0.000381979 -0.001274179 -0.000046322 12 1 0.000383761 0.001273649 -0.000050672 13 6 0.000202229 -0.002797884 -0.004407324 14 1 0.000055484 -0.000074431 -0.000091663 15 6 0.000222390 0.002796497 -0.004406185 16 1 0.000053031 0.000075537 -0.000092892 17 1 -0.004156554 0.018751991 -0.050947565 18 1 -0.004160533 -0.018752358 -0.050942266 19 6 -0.003902820 -0.002119285 0.004013107 20 6 -0.004023085 0.002041150 0.003960611 21 8 -0.006872154 -0.022941551 -0.002673072 22 8 -0.006799513 0.022883411 -0.002648392 23 8 -0.008479458 0.000094384 -0.004530157 ------------------------------------------------------------------- Cartesian Forces: Max 0.050947565 RMS 0.013966128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054430191 RMS 0.007355972 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= -1.07D-02 DEPred=-3.85D-02 R= 2.79D-01 Trust test= 2.79D-01 RLast= 5.55D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00393 0.00445 0.00595 0.00809 Eigenvalues --- 0.01304 0.01719 0.01958 0.01996 0.02750 Eigenvalues --- 0.03006 0.03721 0.04203 0.04513 0.04556 Eigenvalues --- 0.04737 0.05026 0.05037 0.05090 0.05497 Eigenvalues --- 0.05578 0.06216 0.07478 0.07895 0.07895 Eigenvalues --- 0.08091 0.08135 0.08750 0.09331 0.10358 Eigenvalues --- 0.10547 0.12275 0.15998 0.16000 0.16532 Eigenvalues --- 0.18653 0.21307 0.21810 0.24854 0.24996 Eigenvalues --- 0.25432 0.26650 0.27050 0.27527 0.27739 Eigenvalues --- 0.28802 0.28983 0.29143 0.30453 0.31635 Eigenvalues --- 0.31638 0.31639 0.31640 0.31735 0.31757 Eigenvalues --- 0.32141 0.34392 0.34393 0.39780 0.44528 Eigenvalues --- 0.50743 0.80209 0.91775 RFO step: Lambda=-3.61889967D-03 EMin= 3.46856152D-03 Quartic linear search produced a step of -0.37932. Iteration 1 RMS(Cart)= 0.02048070 RMS(Int)= 0.00051235 Iteration 2 RMS(Cart)= 0.00045198 RMS(Int)= 0.00027345 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00027345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94150 -0.01017 -0.03612 0.03308 -0.00306 2.93844 R2 2.90988 -0.00414 -0.01832 0.01587 -0.00249 2.90739 R3 1.97972 0.05443 0.13216 0.02095 0.15311 2.13283 R4 2.89688 -0.01601 -0.02650 0.00053 -0.02594 2.87094 R5 2.90985 -0.00414 -0.01834 0.01587 -0.00251 2.90735 R6 1.97973 0.05443 0.13213 0.02096 0.15310 2.13283 R7 2.89697 -0.01600 -0.02654 0.00058 -0.02594 2.87103 R8 2.91280 -0.00398 -0.00410 -0.00352 -0.00761 2.90519 R9 2.89080 -0.00314 -0.00362 -0.00290 -0.00650 2.88430 R10 2.11585 -0.00045 -0.00026 -0.00052 -0.00079 2.11507 R11 2.11471 -0.00017 0.00016 -0.00054 -0.00038 2.11433 R12 2.11463 -0.00127 -0.00071 -0.00155 -0.00226 2.11237 R13 2.85012 -0.00530 -0.00423 -0.00562 -0.00981 2.84031 R14 2.91278 -0.00397 -0.00407 -0.00354 -0.00760 2.90517 R15 2.11464 -0.00127 -0.00071 -0.00156 -0.00226 2.11237 R16 2.85013 -0.00530 -0.00423 -0.00561 -0.00980 2.84032 R17 2.11583 -0.00044 -0.00026 -0.00052 -0.00079 2.11505 R18 2.11473 -0.00017 0.00017 -0.00055 -0.00038 2.11435 R19 2.06627 -0.00012 0.00011 -0.00035 -0.00024 2.06603 R20 2.54504 -0.00584 -0.00218 -0.00507 -0.00716 2.53788 R21 2.06628 -0.00012 0.00011 -0.00035 -0.00024 2.06604 R22 2.32044 -0.02373 -0.01872 0.00398 -0.01474 2.30569 R23 2.66281 -0.01642 -0.02363 0.00055 -0.02317 2.63965 R24 2.32041 -0.02364 -0.01846 0.00374 -0.01471 2.30570 R25 2.66238 -0.01632 -0.02405 0.00151 -0.02263 2.63975 A1 1.91419 0.00059 0.00545 -0.00799 -0.00262 1.91158 A2 1.94737 -0.00002 -0.00161 0.00283 0.00113 1.94849 A3 1.82060 -0.00253 -0.00326 -0.00250 -0.00586 1.81474 A4 1.89853 0.00113 -0.00039 0.01296 0.01266 1.91119 A5 2.00429 -0.00129 -0.00226 -0.01426 -0.01660 1.98769 A6 1.87866 0.00201 0.00185 0.00863 0.01053 1.88919 A7 1.91420 0.00059 0.00548 -0.00806 -0.00264 1.91156 A8 1.94755 -0.00003 -0.00154 0.00254 0.00091 1.94846 A9 1.82044 -0.00252 -0.00336 -0.00228 -0.00573 1.81471 A10 1.89859 0.00113 -0.00038 0.01286 0.01257 1.91116 A11 2.00441 -0.00129 -0.00225 -0.01420 -0.01654 1.98787 A12 1.87845 0.00201 0.00183 0.00880 0.01068 1.88913 A13 1.92310 -0.00070 -0.00233 0.00095 -0.00135 1.92175 A14 1.90952 0.00031 0.00010 0.00152 0.00163 1.91115 A15 1.90124 0.00003 0.00084 -0.00215 -0.00132 1.89993 A16 1.92695 0.00034 -0.00107 0.00164 0.00058 1.92752 A17 1.92409 0.00003 0.00224 -0.00231 -0.00010 1.92400 A18 1.87819 0.00000 0.00029 0.00030 0.00059 1.87879 A19 1.86323 -0.00145 -0.00293 0.00047 -0.00242 1.86080 A20 1.93147 0.00029 0.00092 -0.00073 0.00016 1.93163 A21 1.89498 0.00029 -0.00301 0.00689 0.00387 1.89885 A22 1.94238 0.00044 -0.00013 0.00056 0.00044 1.94282 A23 1.86627 0.00106 0.00527 -0.00189 0.00334 1.86961 A24 1.96148 -0.00066 -0.00024 -0.00491 -0.00509 1.95639 A25 1.86330 -0.00145 -0.00292 0.00044 -0.00244 1.86086 A26 1.93143 0.00029 0.00090 -0.00066 0.00021 1.93164 A27 1.89498 0.00029 -0.00301 0.00690 0.00388 1.89887 A28 1.94236 0.00044 -0.00013 0.00056 0.00045 1.94281 A29 1.86620 0.00106 0.00528 -0.00191 0.00332 1.86952 A30 1.96152 -0.00066 -0.00023 -0.00495 -0.00512 1.95640 A31 1.92310 -0.00070 -0.00232 0.00092 -0.00137 1.92173 A32 1.92700 0.00034 -0.00107 0.00160 0.00054 1.92754 A33 1.92406 0.00003 0.00224 -0.00229 -0.00007 1.92399 A34 1.90962 0.00031 0.00011 0.00147 0.00158 1.91120 A35 1.90109 0.00004 0.00082 -0.00203 -0.00122 1.89987 A36 1.87822 0.00000 0.00029 0.00029 0.00058 1.87880 A37 2.08750 -0.00004 0.00119 -0.00075 0.00044 2.08794 A38 1.99686 0.00010 -0.00260 0.00184 -0.00075 1.99612 A39 2.19880 -0.00005 0.00142 -0.00111 0.00030 2.19910 A40 1.99688 0.00009 -0.00259 0.00181 -0.00076 1.99613 A41 2.08749 -0.00004 0.00118 -0.00073 0.00045 2.08793 A42 2.19879 -0.00005 0.00141 -0.00110 0.00031 2.19910 A43 2.30645 0.00270 -0.03182 0.04963 0.01662 2.32307 A44 1.92813 0.00431 0.01257 -0.00390 0.00753 1.93566 A45 2.04842 -0.00701 0.01930 -0.04742 -0.02917 2.01925 A46 2.30599 0.00276 -0.03180 0.04975 0.01678 2.32277 A47 1.92831 0.00427 0.01278 -0.00433 0.00731 1.93562 A48 2.04870 -0.00703 0.01907 -0.04711 -0.02906 2.01964 A49 1.92723 -0.00353 -0.01871 0.01201 -0.00698 1.92025 D1 0.00014 0.00000 -0.00003 -0.00007 -0.00010 0.00005 D2 2.10518 0.00179 0.00218 0.01232 0.01453 2.11970 D3 -2.15499 0.00273 0.00172 0.02260 0.02428 -2.13072 D4 -2.10469 -0.00180 -0.00216 -0.01281 -0.01500 -2.11969 D5 0.00034 -0.00001 0.00005 -0.00042 -0.00037 -0.00003 D6 2.02336 0.00093 -0.00041 0.00985 0.00938 2.03274 D7 2.15523 -0.00272 -0.00175 -0.02290 -0.02460 2.13063 D8 -2.02292 -0.00093 0.00046 -0.01051 -0.00998 -2.03290 D9 0.00009 0.00000 0.00000 -0.00023 -0.00023 -0.00014 D10 -1.05835 -0.00136 -0.00148 -0.00298 -0.00439 -1.06274 D11 3.10857 -0.00116 -0.00004 -0.00356 -0.00354 3.10503 D12 0.94804 -0.00072 0.00170 -0.00160 0.00011 0.94815 D13 1.07584 -0.00029 -0.00027 0.00375 0.00348 1.07932 D14 -1.04042 -0.00009 0.00117 0.00318 0.00433 -1.03609 D15 3.08223 0.00035 0.00291 0.00513 0.00798 3.09022 D16 -3.10130 0.00227 0.00031 0.01492 0.01514 -3.08615 D17 1.06562 0.00247 0.00176 0.01434 0.01599 1.08162 D18 -1.09491 0.00291 0.00349 0.01629 0.01965 -1.07526 D19 3.12649 0.00013 0.00128 -0.05392 -0.05304 3.07345 D20 0.00677 0.00043 -0.00323 0.04573 0.04237 0.04914 D21 -1.06117 -0.00159 0.00453 -0.07354 -0.06922 -1.13039 D22 2.10230 -0.00129 0.00002 0.02611 0.02618 2.12849 D23 1.05576 0.00049 0.00391 -0.05992 -0.05626 0.99950 D24 -2.06395 0.00079 -0.00060 0.03973 0.03915 -2.02480 D25 1.05821 0.00135 0.00154 0.00303 0.00450 1.06272 D26 -3.10871 0.00115 0.00009 0.00358 0.00362 -3.10509 D27 -0.94821 0.00071 -0.00164 0.00162 -0.00003 -0.94824 D28 -1.07625 0.00030 0.00022 -0.00324 -0.00302 -1.07927 D29 1.04001 0.00010 -0.00123 -0.00269 -0.00390 1.03611 D30 -3.08267 -0.00034 -0.00296 -0.00465 -0.00756 -3.09023 D31 3.10104 -0.00226 -0.00035 -0.01459 -0.01486 3.08618 D32 -1.06588 -0.00247 -0.00180 -0.01404 -0.01574 -1.08162 D33 1.09462 -0.00291 -0.00353 -0.01600 -0.01940 1.07522 D34 -3.12647 -0.00013 -0.00128 0.05360 0.05272 -3.07375 D35 -0.00694 -0.00043 0.00322 -0.04533 -0.04196 -0.04890 D36 1.06122 0.00159 -0.00451 0.07312 0.06882 1.13004 D37 -2.10243 0.00129 -0.00001 -0.02581 -0.02586 -2.12830 D38 -1.05571 -0.00049 -0.00389 0.05947 0.05582 -0.99989 D39 2.06382 -0.00079 0.00061 -0.03947 -0.03887 2.02496 D40 -1.06425 -0.00053 0.00356 -0.00878 -0.00525 -1.06950 D41 3.10962 -0.00022 0.00436 -0.00851 -0.00416 3.10545 D42 0.96143 -0.00038 0.00120 -0.00153 -0.00035 0.96108 D43 1.05737 -0.00035 0.00083 -0.00515 -0.00434 1.05302 D44 -1.05195 -0.00005 0.00162 -0.00488 -0.00326 -1.05521 D45 3.08305 -0.00020 -0.00154 0.00210 0.00055 3.08360 D46 3.10616 -0.00015 0.00171 -0.00516 -0.00346 3.10270 D47 0.99685 0.00015 0.00251 -0.00489 -0.00238 0.99447 D48 -1.15134 0.00000 -0.00065 0.00209 0.00143 -1.14990 D49 0.00029 0.00000 -0.00001 -0.00011 -0.00011 0.00018 D50 2.11168 0.00015 -0.00206 0.00337 0.00132 2.11299 D51 -2.09856 0.00039 -0.00097 0.00329 0.00233 -2.09623 D52 -2.11093 -0.00015 0.00207 -0.00370 -0.00164 -2.11257 D53 0.00046 0.00000 0.00002 -0.00023 -0.00021 0.00025 D54 2.07340 0.00023 0.00111 -0.00030 0.00080 2.07421 D55 2.09935 -0.00039 0.00098 -0.00365 -0.00267 2.09667 D56 -2.07245 -0.00024 -0.00107 -0.00017 -0.00124 -2.07370 D57 0.00050 0.00000 0.00002 -0.00025 -0.00023 0.00027 D58 0.99719 -0.00105 -0.00305 0.00409 0.00114 0.99833 D59 -2.15136 -0.00054 -0.00100 0.00157 0.00062 -2.15074 D60 -1.00725 -0.00006 -0.00082 0.00113 0.00033 -1.00692 D61 2.12738 0.00046 0.00122 -0.00139 -0.00018 2.12720 D62 3.13966 -0.00092 -0.00414 0.00476 0.00068 3.14033 D63 -0.00890 -0.00040 -0.00210 0.00224 0.00016 -0.00873 D64 1.06386 0.00053 -0.00356 0.00889 0.00537 1.06923 D65 -1.05789 0.00035 -0.00083 0.00537 0.00455 -1.05334 D66 -3.10669 0.00015 -0.00172 0.00535 0.00366 -3.10303 D67 -3.11002 0.00022 -0.00437 0.00869 0.00434 -3.10568 D68 1.05141 0.00005 -0.00164 0.00517 0.00352 1.05493 D69 -0.99738 -0.00015 -0.00253 0.00515 0.00263 -0.99476 D70 -0.96184 0.00038 -0.00119 0.00165 0.00048 -0.96136 D71 -3.08359 0.00021 0.00153 -0.00188 -0.00034 -3.08393 D72 1.15080 0.00000 0.00065 -0.00189 -0.00124 1.14957 D73 2.15139 0.00054 0.00098 -0.00156 -0.00063 2.15077 D74 -0.99736 0.00106 0.00301 -0.00378 -0.00087 -0.99823 D75 -2.12730 -0.00046 -0.00123 0.00137 0.00016 -2.12714 D76 1.00714 0.00006 0.00080 -0.00085 -0.00009 1.00705 D77 0.00895 0.00040 0.00210 -0.00231 -0.00022 0.00873 D78 -3.13980 0.00092 0.00412 -0.00453 -0.00046 -3.14026 D79 0.00015 0.00000 0.00001 -0.00020 -0.00019 -0.00004 D80 -3.13396 -0.00055 -0.00219 0.00250 0.00037 -3.13360 D81 3.13405 0.00055 0.00218 -0.00258 -0.00045 3.13360 D82 -0.00007 0.00000 -0.00002 0.00012 0.00010 0.00004 D83 -0.01161 -0.00071 0.00544 -0.07752 -0.07146 -0.08307 D84 -3.13494 -0.00057 0.00201 0.00440 0.00523 -3.12971 D85 0.01168 0.00071 -0.00544 0.07736 0.07130 0.08297 D86 3.13484 0.00057 -0.00201 -0.00399 -0.00484 3.13000 Item Value Threshold Converged? Maximum Force 0.054430 0.000450 NO RMS Force 0.007356 0.000300 NO Maximum Displacement 0.136411 0.001800 NO RMS Displacement 0.020711 0.001200 NO Predicted change in Energy=-1.154550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083787 0.777255 -0.784501 2 6 0 0.083600 -0.777701 -0.784386 3 6 0 -2.375865 -0.763008 -0.599986 4 6 0 -1.093360 -1.291674 0.062717 5 6 0 -1.093022 1.291669 0.062587 6 6 0 -2.375733 0.763300 -0.599928 7 1 0 -2.444037 -1.153814 -1.646567 8 1 0 -3.260757 -1.149971 -0.035126 9 1 0 -2.444095 1.154212 -1.646446 10 1 0 -3.260420 1.150365 -0.034797 11 1 0 -1.088941 2.408608 0.106766 12 1 0 -1.089596 -2.408609 0.107022 13 6 0 -1.013387 0.671549 1.429416 14 1 0 -0.968852 1.314197 2.312774 15 6 0 -1.013535 -0.671439 1.429478 16 1 0 -0.969174 -1.314014 2.312900 17 1 0 0.005267 1.193412 -1.830681 18 1 0 0.004949 -1.193956 -1.830512 19 6 0 1.448996 1.144080 -0.227973 20 6 0 1.448852 -1.144730 -0.227966 21 8 0 2.022399 2.207862 -0.059845 22 8 0 2.021657 -2.208806 -0.059638 23 8 0 2.212430 -0.000338 0.014186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554956 0.000000 3 C 2.907979 2.466412 0.000000 4 C 2.526642 1.538502 1.537362 0.000000 5 C 1.538525 2.526677 2.511252 2.583343 0.000000 6 C 2.466475 2.908097 1.526308 2.511274 1.537351 7 H 3.295767 2.696992 1.119244 2.182884 3.275185 8 H 3.932141 3.447419 1.118857 2.174226 3.266532 9 H 2.697263 3.296161 2.185285 3.275375 2.182908 10 H 3.447461 3.932148 2.182401 3.266375 2.174182 11 H 2.197945 3.510210 3.494971 3.700547 1.117820 12 H 3.510181 2.197921 2.205074 1.117820 3.700547 13 C 2.473135 2.864372 2.834215 2.393430 1.503035 14 H 3.315037 3.882794 3.844299 3.445115 2.253723 15 C 2.864356 2.473093 2.446028 1.503030 2.393429 16 H 3.882786 3.314988 3.281355 2.253718 3.445117 17 H 1.128647 2.232970 3.318430 3.311735 2.190971 18 H 2.232941 1.128642 2.714440 2.190924 3.311751 19 C 1.519237 2.422219 4.290098 3.532842 2.562823 20 C 2.422223 1.519285 3.861680 2.562993 3.532929 21 O 2.515945 3.632835 5.335030 4.687188 3.249653 22 O 3.632813 2.515827 4.660526 3.249529 4.687162 23 O 2.402847 2.402900 4.691622 3.549387 3.549315 6 7 8 9 10 6 C 0.000000 7 H 2.185279 0.000000 8 H 2.182401 1.806595 0.000000 9 H 1.119234 2.308026 2.927892 0.000000 10 H 1.118867 2.928058 2.300336 1.806603 0.000000 11 H 2.205060 4.195392 4.171379 2.546312 2.513670 12 H 3.494987 2.546389 2.513626 4.195595 4.171197 13 C 2.445945 3.852322 3.242452 3.426488 2.724398 14 H 3.281255 4.893223 4.103363 4.228162 3.284694 15 C 2.834175 3.426525 2.724714 3.852378 3.242154 16 H 3.844244 4.228270 3.285040 4.893256 4.103005 17 H 2.714573 3.397419 4.402541 2.456593 3.727165 18 H 3.318559 2.456213 3.726953 3.397880 4.402621 19 C 3.861593 4.737978 5.242293 4.143468 4.713381 20 C 4.290267 4.143319 4.713558 4.738381 5.242329 21 O 4.660688 5.810990 6.259983 4.855620 5.387680 22 O 5.335014 4.855283 5.387544 5.811264 6.259791 23 O 4.691643 5.076543 5.592840 5.076801 5.592727 11 12 13 14 15 11 H 0.000000 12 H 4.817218 0.000000 13 C 2.184602 3.352896 0.000000 14 H 2.465487 4.328880 1.093298 0.000000 15 C 3.352901 2.184590 1.342989 2.173697 0.000000 16 H 4.328890 2.465469 2.173697 2.628211 1.093300 17 H 2.535290 4.234144 3.455174 4.258135 3.891563 18 H 4.234160 2.535242 3.891562 4.940237 3.455122 19 C 2.855207 4.379300 3.005587 3.511456 3.479557 20 C 4.379344 2.855403 3.479714 4.283337 3.005740 21 O 3.122258 5.569934 3.714048 3.921165 4.441323 22 O 5.569922 3.122113 4.441309 5.194520 3.713941 23 O 4.087865 4.088002 3.586112 4.139089 3.586122 16 17 18 19 20 16 H 0.000000 17 H 4.940241 0.000000 18 H 4.258074 2.387368 0.000000 19 C 4.283201 2.157652 3.181165 0.000000 20 C 3.511625 3.181123 2.157645 2.288810 0.000000 21 O 5.194520 2.869458 4.333328 1.220119 3.405451 22 O 3.921053 4.333302 2.869325 3.405602 1.220122 23 O 4.139134 3.114505 3.114579 1.396841 1.396897 21 22 23 21 O 0.000000 22 O 4.416669 0.000000 23 O 2.217598 2.217921 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 0.107538 0.777437 -0.734924 2 6 0 0.107540 -0.777519 -0.734854 3 6 0 -2.355115 -0.763133 -0.599542 4 6 0 -1.086017 -1.291661 0.088594 5 6 0 -1.085994 1.291682 0.088539 6 6 0 -2.355172 0.763175 -0.599441 7 1 0 -2.402352 -1.153917 -1.647284 8 1 0 -3.251048 -1.150221 -0.052453 9 1 0 -2.402696 1.154109 -1.647104 10 1 0 -3.251002 1.150115 -0.052056 11 1 0 -1.082933 2.408621 0.132821 12 1 0 -1.082999 -2.408597 0.132936 13 6 0 -1.033559 0.671532 1.456669 14 1 0 -1.006730 1.314160 2.340756 15 6 0 -1.033543 -0.671456 1.456691 16 1 0 -1.006730 -1.314051 2.340806 17 1 0 0.049847 1.193614 -1.782450 18 1 0 0.049821 -1.193753 -1.782351 19 6 0 1.461331 1.144413 -0.151269 20 6 0 1.461469 -1.144397 -0.151325 21 8 0 2.031135 2.208261 0.028290 22 8 0 2.030934 -2.208407 0.028365 23 8 0 2.219924 0.000082 0.106038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074136 0.8686150 0.6515631 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1157488928 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159374319036 A.U. after 13 cycles Convg = 0.3233D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001573746 -0.000902313 0.002148950 2 6 0.001616578 0.000930523 0.002116072 3 6 0.000611538 -0.000094857 -0.000476095 4 6 0.001792083 0.001935891 -0.000852856 5 6 0.001783522 -0.001942335 -0.000859576 6 6 0.000607209 0.000092329 -0.000473779 7 1 0.000049276 0.000043120 -0.000013012 8 1 -0.000277922 -0.000126951 0.000097297 9 1 0.000051519 -0.000042321 -0.000016701 10 1 -0.000277525 0.000125554 0.000091711 11 1 0.000433210 -0.000006579 -0.000497217 12 1 0.000431095 0.000005497 -0.000497180 13 6 0.000763112 0.001037389 -0.000559934 14 1 0.000033011 0.000195898 0.000249228 15 6 0.000744342 -0.001037553 -0.000557689 16 1 0.000034385 -0.000194940 0.000248219 17 1 0.000375777 -0.002394302 0.004492371 18 1 0.000375945 0.002392514 0.004486315 19 6 -0.002859308 -0.001369559 -0.009762928 20 6 -0.002915347 0.001384511 -0.009713926 21 8 -0.002049196 -0.000669282 0.002588797 22 8 -0.002011453 0.000738171 0.002580960 23 8 -0.000885599 -0.000100405 0.005180972 ------------------------------------------------------------------- Cartesian Forces: Max 0.009762928 RMS 0.002252476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006784887 RMS 0.001265494 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 3 4 5 DE= -8.82D-03 DEPred=-1.15D-02 R= 7.64D-01 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 8.4853D-01 9.3653D-01 Trust test= 7.64D-01 RLast= 3.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00456 0.00477 0.00600 0.00881 Eigenvalues --- 0.01304 0.01717 0.01959 0.02001 0.02751 Eigenvalues --- 0.03024 0.03719 0.04191 0.04523 0.04565 Eigenvalues --- 0.04779 0.05020 0.05026 0.05091 0.05486 Eigenvalues --- 0.05576 0.06207 0.07446 0.07881 0.07882 Eigenvalues --- 0.08083 0.08130 0.08767 0.09307 0.10358 Eigenvalues --- 0.10523 0.12269 0.15998 0.16000 0.16406 Eigenvalues --- 0.18642 0.20535 0.21491 0.24722 0.24898 Eigenvalues --- 0.25355 0.26638 0.27048 0.27711 0.28400 Eigenvalues --- 0.28972 0.28984 0.29921 0.31510 0.31632 Eigenvalues --- 0.31637 0.31639 0.31641 0.31748 0.31757 Eigenvalues --- 0.34378 0.34392 0.36354 0.39732 0.44340 Eigenvalues --- 0.50693 0.80209 0.92160 RFO step: Lambda=-3.69518355D-03 EMin= 3.47181539D-03 Quartic linear search produced a step of -0.10616. Iteration 1 RMS(Cart)= 0.03887336 RMS(Int)= 0.00382085 Iteration 2 RMS(Cart)= 0.00286668 RMS(Int)= 0.00209191 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00209189 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00209189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93844 -0.00456 0.00032 -0.00535 -0.00479 2.93365 R2 2.90739 -0.00375 0.00026 -0.00637 -0.00600 2.90139 R3 2.13283 -0.00507 -0.01625 0.02257 0.00631 2.13915 R4 2.87094 -0.00677 0.00275 -0.02261 -0.01984 2.85110 R5 2.90735 -0.00374 0.00027 -0.00633 -0.00597 2.90138 R6 2.13283 -0.00507 -0.01625 0.02262 0.00637 2.13919 R7 2.87103 -0.00678 0.00275 -0.02263 -0.01993 2.85111 R8 2.90519 -0.00047 0.00081 -0.00345 -0.00272 2.90247 R9 2.88430 -0.00075 0.00069 -0.00323 -0.00278 2.88152 R10 2.11507 -0.00001 0.00008 -0.00032 -0.00023 2.11483 R11 2.11433 0.00031 0.00004 0.00059 0.00063 2.11496 R12 2.11237 -0.00002 0.00024 -0.00093 -0.00069 2.11168 R13 2.84031 -0.00064 0.00104 -0.00467 -0.00365 2.83667 R14 2.90517 -0.00046 0.00081 -0.00344 -0.00271 2.90246 R15 2.11237 -0.00002 0.00024 -0.00094 -0.00070 2.11167 R16 2.84032 -0.00064 0.00104 -0.00467 -0.00365 2.83667 R17 2.11505 0.00000 0.00008 -0.00031 -0.00022 2.11482 R18 2.11435 0.00031 0.00004 0.00058 0.00062 2.11497 R19 2.06603 0.00032 0.00003 0.00062 0.00065 2.06668 R20 2.53788 0.00027 0.00076 -0.00181 -0.00111 2.53677 R21 2.06604 0.00032 0.00003 0.00062 0.00065 2.06668 R22 2.30569 -0.00119 0.00157 -0.00119 0.00038 2.30607 R23 2.63965 -0.00047 0.00246 -0.00261 -0.00008 2.63957 R24 2.30570 -0.00123 0.00156 -0.00131 0.00025 2.30595 R25 2.63975 -0.00057 0.00240 -0.00250 -0.00006 2.63970 A1 1.91158 0.00071 0.00028 -0.00103 -0.00087 1.91071 A2 1.94849 -0.00056 -0.00012 -0.00100 -0.00114 1.94736 A3 1.81474 0.00066 0.00062 0.00054 0.00184 1.81658 A4 1.91119 0.00017 -0.00134 0.00706 0.00580 1.91699 A5 1.98769 -0.00132 0.00176 -0.01313 -0.01191 1.97578 A6 1.88919 0.00031 -0.00112 0.00709 0.00589 1.89508 A7 1.91156 0.00071 0.00028 -0.00108 -0.00090 1.91065 A8 1.94846 -0.00056 -0.00010 -0.00106 -0.00117 1.94729 A9 1.81471 0.00067 0.00061 0.00069 0.00194 1.81665 A10 1.91116 0.00017 -0.00133 0.00711 0.00586 1.91701 A11 1.98787 -0.00133 0.00176 -0.01342 -0.01219 1.97568 A12 1.88913 0.00031 -0.00113 0.00730 0.00609 1.89522 A13 1.92175 -0.00038 0.00014 -0.00179 -0.00164 1.92010 A14 1.91115 0.00010 -0.00017 0.00056 0.00039 1.91154 A15 1.89993 0.00015 0.00014 0.00033 0.00047 1.90040 A16 1.92752 -0.00016 -0.00006 0.00019 0.00012 1.92764 A17 1.92400 0.00037 0.00001 0.00032 0.00034 1.92434 A18 1.87879 -0.00006 -0.00006 0.00045 0.00039 1.87918 A19 1.86080 -0.00032 0.00026 -0.00117 -0.00076 1.86005 A20 1.93163 0.00016 -0.00002 -0.00504 -0.00513 1.92650 A21 1.89885 -0.00059 -0.00041 0.00009 -0.00033 1.89852 A22 1.94282 -0.00028 -0.00005 0.00059 0.00043 1.94325 A23 1.86961 0.00116 -0.00035 0.00597 0.00563 1.87524 A24 1.95639 -0.00012 0.00054 -0.00017 0.00038 1.95677 A25 1.86086 -0.00032 0.00026 -0.00128 -0.00087 1.85999 A26 1.93164 0.00015 -0.00002 -0.00503 -0.00513 1.92650 A27 1.89887 -0.00059 -0.00041 0.00016 -0.00026 1.89861 A28 1.94281 -0.00028 -0.00005 0.00059 0.00043 1.94325 A29 1.86952 0.00116 -0.00035 0.00599 0.00565 1.87517 A30 1.95640 -0.00012 0.00054 -0.00017 0.00040 1.95680 A31 1.92173 -0.00039 0.00015 -0.00180 -0.00165 1.92008 A32 1.92754 -0.00016 -0.00006 0.00016 0.00009 1.92763 A33 1.92399 0.00037 0.00001 0.00034 0.00035 1.92434 A34 1.91120 0.00010 -0.00017 0.00051 0.00034 1.91154 A35 1.89987 0.00015 0.00013 0.00041 0.00054 1.90041 A36 1.87880 -0.00006 -0.00006 0.00044 0.00038 1.87918 A37 2.08794 0.00027 -0.00005 0.00095 0.00093 2.08887 A38 1.99612 -0.00056 0.00008 -0.00188 -0.00184 1.99428 A39 2.19910 0.00029 -0.00003 0.00092 0.00091 2.20001 A40 1.99613 -0.00056 0.00008 -0.00188 -0.00184 1.99428 A41 2.08793 0.00027 -0.00005 0.00096 0.00093 2.08887 A42 2.19910 0.00029 -0.00003 0.00093 0.00091 2.20001 A43 2.32307 -0.00051 -0.00176 0.02202 0.00861 2.33168 A44 1.93566 0.00049 -0.00080 0.00933 -0.00030 1.93535 A45 2.01925 0.00025 0.00310 -0.00620 -0.01441 2.00484 A46 2.32277 -0.00045 -0.00178 0.02215 0.00895 2.33172 A47 1.93562 0.00052 -0.00078 0.00918 -0.00033 1.93528 A48 2.01964 0.00017 0.00308 -0.00652 -0.01450 2.00514 A49 1.92025 -0.00215 0.00074 -0.00573 -0.00253 1.91772 D1 0.00005 0.00000 0.00001 0.00028 0.00028 0.00033 D2 2.11970 0.00033 -0.00154 0.00780 0.00628 2.12598 D3 -2.13072 0.00081 -0.00258 0.01627 0.01400 -2.11672 D4 -2.11969 -0.00033 0.00159 -0.00727 -0.00570 -2.12539 D5 -0.00003 0.00000 0.00004 0.00025 0.00030 0.00027 D6 2.03274 0.00048 -0.00100 0.00872 0.00801 2.04075 D7 2.13063 -0.00081 0.00261 -0.01544 -0.01314 2.11748 D8 -2.03290 -0.00048 0.00106 -0.00791 -0.00714 -2.04004 D9 -0.00014 0.00001 0.00002 0.00056 0.00057 0.00044 D10 -1.06274 -0.00026 0.00047 -0.00360 -0.00309 -1.06584 D11 3.10503 0.00019 0.00038 -0.00062 -0.00014 3.10490 D12 0.94815 0.00064 -0.00001 0.00279 0.00291 0.95106 D13 1.07932 -0.00038 -0.00037 -0.00093 -0.00129 1.07803 D14 -1.03609 0.00007 -0.00046 0.00205 0.00167 -1.03443 D15 3.09022 0.00051 -0.00085 0.00547 0.00471 3.09493 D16 -3.08615 -0.00076 -0.00161 0.00441 0.00237 -3.08378 D17 1.08162 -0.00031 -0.00170 0.00740 0.00533 1.08695 D18 -1.07526 0.00014 -0.00209 0.01081 0.00837 -1.06688 D19 3.07345 0.00151 0.00563 0.19108 0.19702 -3.01272 D20 0.04914 -0.00118 -0.00450 -0.09045 -0.09449 -0.04535 D21 -1.13039 0.00210 0.00735 0.18319 0.19086 -0.93953 D22 2.12849 -0.00059 -0.00278 -0.09834 -0.10064 2.02785 D23 0.99950 0.00166 0.00597 0.18865 0.19461 1.19411 D24 -2.02480 -0.00102 -0.00416 -0.09288 -0.09689 -2.12170 D25 1.06272 0.00026 -0.00048 0.00321 0.00270 1.06542 D26 -3.10509 -0.00019 -0.00038 0.00029 -0.00019 -3.10528 D27 -0.94824 -0.00063 0.00000 -0.00318 -0.00330 -0.95154 D28 -1.07927 0.00038 0.00032 0.00063 0.00094 -1.07833 D29 1.03611 -0.00007 0.00041 -0.00230 -0.00196 1.03415 D30 -3.09023 -0.00051 0.00080 -0.00577 -0.00506 -3.09529 D31 3.08618 0.00077 0.00158 -0.00483 -0.00283 3.08335 D32 -1.08162 0.00031 0.00167 -0.00775 -0.00572 -1.08735 D33 1.07522 -0.00013 0.00206 -0.01123 -0.00883 1.06639 D34 -3.07375 -0.00150 -0.00560 -0.18945 -0.19537 3.01406 D35 -0.04890 0.00116 0.00446 0.08948 0.09348 0.04458 D36 1.13004 -0.00209 -0.00731 -0.18144 -0.18909 0.94095 D37 -2.12830 0.00057 0.00275 0.09749 0.09977 -2.02853 D38 -0.99989 -0.00165 -0.00593 -0.18692 -0.19286 -1.19275 D39 2.02496 0.00101 0.00413 0.09201 0.09600 2.12096 D40 -1.06950 0.00045 0.00056 -0.00296 -0.00244 -1.07193 D41 3.10545 0.00063 0.00044 0.00358 0.00405 3.10950 D42 0.96108 0.00017 0.00004 -0.00053 -0.00045 0.96063 D43 1.05302 0.00007 0.00046 -0.00351 -0.00309 1.04993 D44 -1.05521 0.00024 0.00035 0.00303 0.00339 -1.05182 D45 3.08360 -0.00021 -0.00006 -0.00108 -0.00110 3.08250 D46 3.10270 0.00014 0.00037 -0.00246 -0.00213 3.10057 D47 0.99447 0.00031 0.00025 0.00409 0.00436 0.99883 D48 -1.14990 -0.00014 -0.00015 -0.00002 -0.00014 -1.15004 D49 0.00018 0.00000 0.00001 0.00006 0.00008 0.00025 D50 2.11299 -0.00023 -0.00014 -0.00037 -0.00052 2.11248 D51 -2.09623 -0.00018 -0.00025 0.00049 0.00023 -2.09599 D52 -2.11257 0.00023 0.00017 0.00041 0.00059 -2.11198 D53 0.00025 0.00000 0.00002 -0.00002 0.00000 0.00024 D54 2.07421 0.00005 -0.00009 0.00084 0.00075 2.07496 D55 2.09667 0.00018 0.00028 -0.00047 -0.00018 2.09649 D56 -2.07370 -0.00005 0.00013 -0.00091 -0.00077 -2.07447 D57 0.00027 0.00000 0.00002 -0.00004 -0.00002 0.00025 D58 0.99833 -0.00008 -0.00012 0.00255 0.00260 1.00093 D59 -2.15074 0.00004 -0.00007 0.00296 0.00300 -2.14774 D60 -1.00692 -0.00001 -0.00004 0.00078 0.00072 -1.00620 D61 2.12720 0.00011 0.00002 0.00118 0.00112 2.12832 D62 3.14033 -0.00038 -0.00007 -0.00388 -0.00388 3.13646 D63 -0.00873 -0.00025 -0.00002 -0.00348 -0.00348 -0.01221 D64 1.06923 -0.00045 -0.00057 0.00293 0.00239 1.07162 D65 -1.05334 -0.00007 -0.00048 0.00356 0.00312 -1.05022 D66 -3.10303 -0.00014 -0.00039 0.00250 0.00215 -3.10088 D67 -3.10568 -0.00063 -0.00046 -0.00367 -0.00416 -3.10984 D68 1.05493 -0.00024 -0.00037 -0.00304 -0.00343 1.05150 D69 -0.99476 -0.00031 -0.00028 -0.00410 -0.00440 -0.99916 D70 -0.96136 -0.00017 -0.00005 0.00047 0.00037 -0.96099 D71 -3.08393 0.00021 0.00004 0.00110 0.00110 -3.08283 D72 1.14957 0.00014 0.00013 0.00003 0.00013 1.14970 D73 2.15077 -0.00004 0.00007 -0.00288 -0.00292 2.14784 D74 -0.99823 0.00008 0.00009 -0.00263 -0.00270 -1.00094 D75 -2.12714 -0.00011 -0.00002 -0.00119 -0.00113 -2.12827 D76 1.00705 0.00001 0.00001 -0.00094 -0.00091 1.00614 D77 0.00873 0.00026 0.00002 0.00350 0.00350 0.01223 D78 -3.14026 0.00038 0.00005 0.00375 0.00372 -3.13655 D79 -0.00004 0.00000 0.00002 0.00013 0.00015 0.00011 D80 -3.13360 -0.00013 -0.00004 -0.00030 -0.00029 -3.13389 D81 3.13360 0.00013 0.00005 0.00039 0.00038 3.13398 D82 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D83 -0.08307 0.00213 0.00759 0.15314 0.15919 0.07612 D84 -3.12971 0.00002 -0.00056 -0.07667 -0.07457 3.07890 D85 0.08297 -0.00213 -0.00757 -0.15275 -0.15878 -0.07581 D86 3.13000 -0.00002 0.00051 0.07509 0.07294 -3.08025 Item Value Threshold Converged? Maximum Force 0.006785 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.225997 0.001800 NO RMS Displacement 0.039396 0.001200 NO Predicted change in Energy=-2.347561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079509 0.775941 -0.818109 2 6 0 0.079420 -0.776479 -0.817865 3 6 0 -2.372532 -0.762215 -0.595804 4 6 0 -1.080876 -1.288088 0.047728 5 6 0 -1.080426 1.288040 0.047688 6 6 0 -2.372366 0.762620 -0.595636 7 1 0 -2.455530 -1.153022 -1.641181 8 1 0 -3.249043 -1.149671 -0.017708 9 1 0 -2.455534 1.153663 -1.640905 10 1 0 -3.248651 1.150147 -0.017239 11 1 0 -1.071702 2.404691 0.089007 12 1 0 -1.072577 -2.404744 0.089109 13 6 0 -0.974111 0.671178 1.412052 14 1 0 -0.911987 1.314800 2.294062 15 6 0 -0.974422 -0.671225 1.412076 16 1 0 -0.912584 -1.314843 2.294110 17 1 0 -0.011219 1.192042 -1.866930 18 1 0 -0.011079 -1.192838 -1.866630 19 6 0 1.436789 1.143052 -0.271021 20 6 0 1.436399 -1.143671 -0.270074 21 8 0 1.953591 2.197942 0.059585 22 8 0 1.953286 -2.198626 0.059954 23 8 0 2.156810 -0.000245 0.083226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552420 0.000000 3 C 2.903075 2.462028 0.000000 4 C 2.521187 1.535344 1.535920 0.000000 5 C 1.535350 2.521242 2.507422 2.576128 0.000000 6 C 2.461983 2.903354 1.524835 2.507442 1.535917 7 H 3.290101 2.691766 1.119121 2.181818 3.271387 8 H 3.927834 3.443572 1.119191 2.173565 3.263374 9 H 2.691860 3.290720 2.183968 3.271593 2.181818 10 H 3.443555 3.927970 2.181617 3.263198 2.173576 11 H 2.191113 3.502476 3.491477 3.693021 1.117449 12 H 3.502442 2.191105 2.203835 1.117453 3.693024 13 C 2.468746 2.859749 2.835786 2.389875 1.501102 14 H 3.310445 3.878198 3.846882 3.442320 2.252839 15 C 2.859858 2.468663 2.448382 1.501099 2.389877 16 H 3.878342 3.310331 3.284577 2.252836 3.442322 17 H 1.131988 2.232449 3.318235 3.310760 2.195036 18 H 2.232418 1.132013 2.716044 2.195064 3.311022 19 C 1.508737 2.413729 4.271587 3.514354 2.541450 20 C 2.413794 1.508740 3.841818 2.541364 3.514057 21 O 2.510900 3.623481 5.282745 4.621746 3.167541 22 O 3.623546 2.510865 4.604997 3.167866 4.621731 23 O 2.393753 2.393754 4.642911 3.484597 3.484342 6 7 8 9 10 6 C 0.000000 7 H 2.183979 0.000000 8 H 2.181609 1.807024 0.000000 9 H 1.119116 2.306685 2.927417 0.000000 10 H 1.119194 2.927596 2.299818 1.807025 0.000000 11 H 2.203828 4.191163 4.169614 2.544142 2.514811 12 H 3.491493 2.544262 2.514681 4.191394 4.169395 13 C 2.448323 3.852861 3.245769 3.427529 2.728702 14 H 3.284503 4.894773 4.108494 4.229949 3.290778 15 C 2.835678 3.427563 2.728937 3.852870 3.245375 16 H 3.846745 4.230058 3.291022 4.894749 4.108007 17 H 2.715807 3.394841 4.403038 2.455043 3.728818 18 H 3.318873 2.455148 3.728911 3.395936 4.403601 19 C 3.841844 4.722229 5.222812 4.126364 4.692314 20 C 4.271607 4.126395 4.692237 4.722718 5.222569 21 O 4.604711 5.793264 6.187073 4.839687 5.307268 22 O 5.282996 4.839919 5.307595 5.793830 6.187115 23 O 4.642872 5.057288 5.527623 5.057456 5.527433 11 12 13 14 15 11 H 0.000000 12 H 4.809435 0.000000 13 C 2.182896 3.349801 0.000000 14 H 2.464881 4.326963 1.093641 0.000000 15 C 3.349811 2.182880 1.342403 2.173958 0.000000 16 H 4.326977 2.464856 2.173958 2.629643 1.093641 17 H 2.533936 4.229591 3.456904 4.259144 3.892481 18 H 4.229852 2.533852 3.892523 4.940773 3.456880 19 C 2.830880 4.360443 2.977892 3.482226 3.455193 20 C 4.360090 2.830950 3.454531 4.258379 2.977397 21 O 3.032492 5.508473 3.568138 3.739567 4.316782 22 O 5.508350 3.033016 4.316665 5.054225 3.568286 23 O 4.025798 4.026238 3.466880 4.004330 3.467084 16 17 18 19 20 16 H 0.000000 17 H 4.940768 0.000000 18 H 4.259032 2.384880 0.000000 19 C 4.259190 2.155471 3.177841 0.000000 20 C 3.481675 3.178223 2.155598 2.286723 0.000000 21 O 5.054475 2.929807 4.366648 1.220318 3.397431 22 O 3.739751 4.366783 2.929517 3.397517 1.220254 23 O 4.004667 3.150398 3.150232 1.396800 1.396866 21 22 23 21 O 0.000000 22 O 4.396568 0.000000 23 O 2.207687 2.207904 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 0.092903 0.776184 -0.783036 2 6 0 0.093006 -0.776236 -0.782990 3 6 0 -2.357192 -0.762303 -0.542336 4 6 0 -1.060629 -1.288099 0.091313 5 6 0 -1.060494 1.288029 0.091600 6 6 0 -2.357212 0.762532 -0.541973 7 1 0 -2.448069 -1.152987 -1.587104 8 1 0 -3.229246 -1.149941 0.042341 9 1 0 -2.448354 1.153698 -1.586532 10 1 0 -3.229133 1.149877 0.043103 11 1 0 -1.051594 2.404675 0.132995 12 1 0 -1.051879 -2.404759 0.132486 13 6 0 -0.943759 0.671006 1.455039 14 1 0 -0.875026 1.314523 2.336635 15 6 0 -0.943905 -0.671397 1.454893 16 1 0 -0.875300 -1.315120 2.336350 17 1 0 -0.005828 1.192408 -1.831085 18 1 0 -0.005394 -1.192472 -1.831092 19 6 0 1.454249 1.143393 -0.246210 20 6 0 1.454146 -1.143330 -0.245554 21 8 0 1.973414 2.198304 0.080602 22 8 0 1.973651 -2.198263 0.080408 23 8 0 2.177076 0.000139 0.102419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3099838 0.8926557 0.6675379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0230046937 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.157388745693 A.U. after 13 cycles Convg = 0.9718D-08 -V/T = 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244626 0.000537821 -0.012657070 2 6 0.001193561 -0.000539638 -0.012602118 3 6 -0.000514237 -0.000647166 -0.000339139 4 6 0.000598609 -0.001419226 -0.001048800 5 6 0.000611434 0.001415226 -0.001046292 6 6 -0.000516476 0.000641946 -0.000347206 7 1 -0.000028397 -0.000089343 -0.000109024 8 1 -0.000155359 -0.000146104 0.000008305 9 1 -0.000029673 0.000091167 -0.000112080 10 1 -0.000152434 0.000145904 0.000007805 11 1 0.000111564 0.000664178 -0.000164882 12 1 0.000108492 -0.000662375 -0.000166982 13 6 -0.000119031 0.001497717 0.001272650 14 1 0.000126016 0.000092606 0.000095708 15 6 -0.000114318 -0.001495430 0.001275964 16 1 0.000124763 -0.000092010 0.000095632 17 1 -0.000752984 -0.003239157 0.006020796 18 1 -0.000736998 0.003237259 0.006040241 19 6 -0.005570301 -0.000026982 0.018789445 20 6 -0.005528685 0.000160236 0.018546533 21 8 0.001562401 0.002382423 -0.007016245 22 8 0.001588126 -0.002430606 -0.006906697 23 8 0.006949302 -0.000078445 -0.009636542 ------------------------------------------------------------------- Cartesian Forces: Max 0.018789445 RMS 0.004581180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006727801 RMS 0.001423057 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 3 4 6 5 DE= 1.99D-03 DEPred=-2.35D-03 R=-8.46D-01 Trust test=-8.46D-01 RLast= 5.88D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.67555. Iteration 1 RMS(Cart)= 0.02697059 RMS(Int)= 0.00153833 Iteration 2 RMS(Cart)= 0.00128292 RMS(Int)= 0.00045883 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00045882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93365 -0.00168 0.00324 0.00000 0.00317 2.93681 R2 2.90139 0.00014 0.00405 0.00000 0.00403 2.90542 R3 2.13915 -0.00671 -0.00427 0.00000 -0.00427 2.13488 R4 2.85110 0.00206 0.01340 0.00000 0.01340 2.86450 R5 2.90138 0.00015 0.00403 0.00000 0.00401 2.90539 R6 2.13919 -0.00673 -0.00430 0.00000 -0.00430 2.13489 R7 2.85111 0.00206 0.01346 0.00000 0.01347 2.86458 R8 2.90247 0.00086 0.00184 0.00000 0.00186 2.90433 R9 2.88152 0.00113 0.00188 0.00000 0.00194 2.88346 R10 2.11483 0.00014 0.00016 0.00000 0.00016 2.11499 R11 2.11496 0.00018 -0.00043 0.00000 -0.00043 2.11454 R12 2.11168 0.00066 0.00047 0.00000 0.00047 2.11215 R13 2.83667 0.00160 0.00246 0.00000 0.00247 2.83914 R14 2.90246 0.00086 0.00183 0.00000 0.00185 2.90431 R15 2.11167 0.00066 0.00047 0.00000 0.00047 2.11215 R16 2.83667 0.00159 0.00247 0.00000 0.00248 2.83915 R17 2.11482 0.00014 0.00015 0.00000 0.00015 2.11497 R18 2.11497 0.00017 -0.00042 0.00000 -0.00042 2.11455 R19 2.06668 0.00014 -0.00044 0.00000 -0.00044 2.06624 R20 2.53677 0.00245 0.00075 0.00000 0.00077 2.53754 R21 2.06668 0.00014 -0.00044 0.00000 -0.00044 2.06625 R22 2.30607 0.00082 -0.00025 0.00000 -0.00025 2.30581 R23 2.63957 0.00246 0.00005 0.00000 0.00004 2.63961 R24 2.30595 0.00091 -0.00017 0.00000 -0.00017 2.30578 R25 2.63970 0.00239 0.00004 0.00000 0.00004 2.63973 A1 1.91071 0.00066 0.00058 0.00000 0.00062 1.91133 A2 1.94736 -0.00093 0.00077 0.00000 0.00076 1.94812 A3 1.81658 0.00049 -0.00124 0.00000 -0.00139 1.81519 A4 1.91699 -0.00014 -0.00392 0.00000 -0.00393 1.91306 A5 1.97578 -0.00064 0.00804 0.00000 0.00817 1.98396 A6 1.89508 0.00055 -0.00398 0.00000 -0.00397 1.89111 A7 1.91065 0.00065 0.00061 0.00000 0.00064 1.91129 A8 1.94729 -0.00092 0.00079 0.00000 0.00078 1.94807 A9 1.81665 0.00048 -0.00131 0.00000 -0.00145 1.81520 A10 1.91701 -0.00014 -0.00396 0.00000 -0.00397 1.91304 A11 1.97568 -0.00062 0.00823 0.00000 0.00836 1.98404 A12 1.89522 0.00053 -0.00412 0.00000 -0.00411 1.89112 A13 1.92010 0.00005 0.00111 0.00000 0.00111 1.92121 A14 1.91154 -0.00003 -0.00026 0.00000 -0.00026 1.91127 A15 1.90040 -0.00002 -0.00032 0.00000 -0.00032 1.90008 A16 1.92764 -0.00027 -0.00008 0.00000 -0.00008 1.92756 A17 1.92434 0.00031 -0.00023 0.00000 -0.00023 1.92411 A18 1.87918 -0.00004 -0.00026 0.00000 -0.00026 1.87891 A19 1.86005 -0.00027 0.00051 0.00000 0.00048 1.86052 A20 1.92650 0.00033 0.00347 0.00000 0.00349 1.92999 A21 1.89852 -0.00037 0.00022 0.00000 0.00022 1.89874 A22 1.94325 -0.00011 -0.00029 0.00000 -0.00027 1.94298 A23 1.87524 0.00026 -0.00380 0.00000 -0.00380 1.87143 A24 1.95677 0.00013 -0.00026 0.00000 -0.00026 1.95651 A25 1.85999 -0.00028 0.00059 0.00000 0.00055 1.86054 A26 1.92650 0.00033 0.00347 0.00000 0.00349 1.92999 A27 1.89861 -0.00036 0.00018 0.00000 0.00017 1.89878 A28 1.94325 -0.00011 -0.00029 0.00000 -0.00027 1.94298 A29 1.87517 0.00026 -0.00382 0.00000 -0.00382 1.87135 A30 1.95680 0.00013 -0.00027 0.00000 -0.00027 1.95653 A31 1.92008 0.00005 0.00111 0.00000 0.00111 1.92120 A32 1.92763 -0.00027 -0.00006 0.00000 -0.00006 1.92757 A33 1.92434 0.00031 -0.00024 0.00000 -0.00024 1.92410 A34 1.91154 -0.00003 -0.00023 0.00000 -0.00023 1.91131 A35 1.90041 -0.00002 -0.00036 0.00000 -0.00036 1.90005 A36 1.87918 -0.00004 -0.00026 0.00000 -0.00026 1.87892 A37 2.08887 0.00016 -0.00063 0.00000 -0.00063 2.08824 A38 1.99428 -0.00034 0.00124 0.00000 0.00125 1.99553 A39 2.20001 0.00019 -0.00062 0.00000 -0.00062 2.19939 A40 1.99428 -0.00034 0.00125 0.00000 0.00125 1.99554 A41 2.08887 0.00016 -0.00063 0.00000 -0.00063 2.08823 A42 2.20001 0.00018 -0.00062 0.00000 -0.00062 2.19939 A43 2.33168 -0.00163 -0.00581 0.00000 -0.00331 2.32837 A44 1.93535 0.00031 0.00021 0.00000 0.00217 1.93752 A45 2.00484 0.00215 0.00974 0.00000 0.01226 2.01709 A46 2.33172 -0.00163 -0.00605 0.00000 -0.00359 2.32812 A47 1.93528 0.00033 0.00022 0.00000 0.00217 1.93745 A48 2.00514 0.00210 0.00980 0.00000 0.01227 2.01741 A49 1.91772 -0.00128 0.00171 0.00000 0.00115 1.91888 D1 0.00033 0.00000 -0.00019 0.00000 -0.00019 0.00014 D2 2.12598 -0.00034 -0.00424 0.00000 -0.00425 2.12174 D3 -2.11672 0.00012 -0.00946 0.00000 -0.00953 -2.12625 D4 -2.12539 0.00034 0.00385 0.00000 0.00385 -2.12153 D5 0.00027 0.00000 -0.00020 0.00000 -0.00020 0.00007 D6 2.04075 0.00046 -0.00541 0.00000 -0.00549 2.03526 D7 2.11748 -0.00014 0.00888 0.00000 0.00896 2.12644 D8 -2.04004 -0.00048 0.00483 0.00000 0.00490 -2.03514 D9 0.00044 -0.00002 -0.00039 0.00000 -0.00039 0.00005 D10 -1.06584 0.00025 0.00209 0.00000 0.00208 -1.06375 D11 3.10490 0.00037 0.00009 0.00000 0.00007 3.10497 D12 0.95106 0.00024 -0.00197 0.00000 -0.00199 0.94907 D13 1.07803 -0.00057 0.00087 0.00000 0.00087 1.07889 D14 -1.03443 -0.00045 -0.00112 0.00000 -0.00115 -1.03557 D15 3.09493 -0.00058 -0.00318 0.00000 -0.00321 3.09172 D16 -3.08378 -0.00040 -0.00160 0.00000 -0.00151 -3.08529 D17 1.08695 -0.00028 -0.00360 0.00000 -0.00352 1.08343 D18 -1.06688 -0.00041 -0.00566 0.00000 -0.00558 -1.07247 D19 -3.01272 -0.00423 -0.13309 0.00000 -0.13327 3.13719 D20 -0.04535 0.00234 0.06383 0.00000 0.06377 0.01843 D21 -0.93953 -0.00346 -0.12894 0.00000 -0.12912 -1.06865 D22 2.02785 0.00311 0.06799 0.00000 0.06793 2.09578 D23 1.19411 -0.00367 -0.13147 0.00000 -0.13156 1.06255 D24 -2.12170 0.00290 0.06546 0.00000 0.06549 -2.05621 D25 1.06542 -0.00025 -0.00183 0.00000 -0.00182 1.06360 D26 -3.10528 -0.00037 0.00013 0.00000 0.00015 -3.10513 D27 -0.95154 -0.00024 0.00223 0.00000 0.00225 -0.94929 D28 -1.07833 0.00056 -0.00063 0.00000 -0.00063 -1.07896 D29 1.03415 0.00044 0.00132 0.00000 0.00135 1.03550 D30 -3.09529 0.00057 0.00342 0.00000 0.00345 -3.09184 D31 3.08335 0.00040 0.00191 0.00000 0.00182 3.08517 D32 -1.08735 0.00028 0.00387 0.00000 0.00379 -1.08356 D33 1.06639 0.00041 0.00597 0.00000 0.00590 1.07229 D34 3.01406 0.00419 0.13198 0.00000 0.13217 -3.13695 D35 0.04458 -0.00231 -0.06315 0.00000 -0.06310 -0.01852 D36 0.94095 0.00343 0.12774 0.00000 0.12792 1.06887 D37 -2.02853 -0.00307 -0.06740 0.00000 -0.06734 -2.09588 D38 -1.19275 0.00363 0.13029 0.00000 0.13038 -1.06237 D39 2.12096 -0.00287 -0.06485 0.00000 -0.06488 2.05607 D40 -1.07193 0.00065 0.00165 0.00000 0.00166 -1.07027 D41 3.10950 0.00049 -0.00274 0.00000 -0.00274 3.10676 D42 0.96063 0.00022 0.00030 0.00000 0.00029 0.96092 D43 1.04993 0.00032 0.00209 0.00000 0.00210 1.05203 D44 -1.05182 0.00016 -0.00229 0.00000 -0.00230 -1.05411 D45 3.08250 -0.00011 0.00075 0.00000 0.00074 3.08323 D46 3.10057 0.00025 0.00144 0.00000 0.00145 3.10203 D47 0.99883 0.00009 -0.00294 0.00000 -0.00295 0.99588 D48 -1.15004 -0.00018 0.00010 0.00000 0.00009 -1.14996 D49 0.00025 0.00000 -0.00005 0.00000 -0.00005 0.00020 D50 2.11248 -0.00018 0.00035 0.00000 0.00035 2.11283 D51 -2.09599 -0.00020 -0.00016 0.00000 -0.00016 -2.09615 D52 -2.11198 0.00018 -0.00040 0.00000 -0.00040 -2.11238 D53 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D54 2.07496 -0.00002 -0.00051 0.00000 -0.00051 2.07445 D55 2.09649 0.00020 0.00012 0.00000 0.00012 2.09661 D56 -2.07447 0.00002 0.00052 0.00000 0.00052 -2.07395 D57 0.00025 0.00000 0.00001 0.00000 0.00001 0.00026 D58 1.00093 -0.00034 -0.00175 0.00000 -0.00179 0.99913 D59 -2.14774 -0.00019 -0.00203 0.00000 -0.00205 -2.14979 D60 -1.00620 0.00003 -0.00049 0.00000 -0.00048 -1.00668 D61 2.12832 0.00018 -0.00076 0.00000 -0.00074 2.12758 D62 3.13646 -0.00009 0.00262 0.00000 0.00260 3.13906 D63 -0.01221 0.00006 0.00235 0.00000 0.00234 -0.00987 D64 1.07162 -0.00065 -0.00162 0.00000 -0.00163 1.06999 D65 -1.05022 -0.00032 -0.00211 0.00000 -0.00212 -1.05234 D66 -3.10088 -0.00025 -0.00145 0.00000 -0.00147 -3.10235 D67 -3.10984 -0.00049 0.00281 0.00000 0.00281 -3.10703 D68 1.05150 -0.00016 0.00232 0.00000 0.00232 1.05382 D69 -0.99916 -0.00009 0.00297 0.00000 0.00298 -0.99618 D70 -0.96099 -0.00022 -0.00025 0.00000 -0.00024 -0.96123 D71 -3.08283 0.00011 -0.00074 0.00000 -0.00073 -3.08356 D72 1.14970 0.00018 -0.00009 0.00000 -0.00008 1.14962 D73 2.14784 0.00019 0.00198 0.00000 0.00200 2.14984 D74 -1.00094 0.00034 0.00183 0.00000 0.00187 -0.99907 D75 -2.12827 -0.00018 0.00076 0.00000 0.00075 -2.12752 D76 1.00614 -0.00003 0.00061 0.00000 0.00061 1.00675 D77 0.01223 -0.00006 -0.00236 0.00000 -0.00236 0.00987 D78 -3.13655 0.00009 -0.00251 0.00000 -0.00249 -3.13904 D79 0.00011 0.00000 -0.00010 0.00000 -0.00010 0.00001 D80 -3.13389 -0.00016 0.00019 0.00000 0.00018 -3.13370 D81 3.13398 0.00016 -0.00026 0.00000 -0.00024 3.13373 D82 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 D83 0.07612 -0.00402 -0.10754 0.00000 -0.10733 -0.03121 D84 3.07890 0.00084 0.05038 0.00000 0.04986 3.12877 D85 -0.07581 0.00400 0.10727 0.00000 0.10706 0.03125 D86 -3.08025 -0.00081 -0.04927 0.00000 -0.04875 -3.12900 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.151825 0.001800 NO RMS Displacement 0.026716 0.001200 NO Predicted change in Energy=-6.075918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082115 0.776810 -0.795558 2 6 0 0.081962 -0.777285 -0.795400 3 6 0 -2.375084 -0.762766 -0.598638 4 6 0 -1.089540 -1.290529 0.057805 5 6 0 -1.089168 1.290511 0.057704 6 6 0 -2.374943 0.763094 -0.598545 7 1 0 -2.448116 -1.153572 -1.644849 8 1 0 -3.257253 -1.149889 -0.029431 9 1 0 -2.448159 1.154049 -1.644677 10 1 0 -3.256900 1.150308 -0.029055 11 1 0 -1.083548 2.407358 0.100983 12 1 0 -1.084271 -2.407375 0.101188 13 6 0 -1.000800 0.671435 1.423786 14 1 0 -0.950499 1.314394 2.306744 15 6 0 -1.001000 -0.671375 1.423835 16 1 0 -0.950908 -1.314285 2.306844 17 1 0 -0.000437 1.192940 -1.842608 18 1 0 -0.000604 -1.193564 -1.842395 19 6 0 1.444888 1.143517 -0.242288 20 6 0 1.444670 -1.144165 -0.241972 21 8 0 2.001505 2.206486 -0.020651 22 8 0 2.000889 -2.207331 -0.020388 23 8 0 2.196366 -0.000318 0.037061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554095 0.000000 3 C 2.906355 2.464955 0.000000 4 C 2.524855 1.537464 1.536904 0.000000 5 C 1.537481 2.524898 2.510042 2.581040 0.000000 6 C 2.464982 2.906528 1.525860 2.510065 1.536896 7 H 3.293894 2.695264 1.119205 2.182548 3.273983 8 H 3.930712 3.446142 1.118965 2.174021 3.265538 9 H 2.695477 3.294364 2.184884 3.274179 2.182563 10 H 3.446164 3.930764 2.182173 3.265376 2.173994 11 H 2.195733 3.507687 3.493883 3.698144 1.117700 12 H 3.507655 2.195715 2.204698 1.117701 3.698145 13 C 2.471699 2.862857 2.834747 2.392296 1.502413 14 H 3.313543 3.881288 3.845164 3.444225 2.253437 15 C 2.862880 2.471645 2.446806 1.502408 2.392296 16 H 3.881329 3.313474 3.282420 2.253433 3.444228 17 H 1.129731 2.232761 3.318312 3.311394 2.192268 18 H 2.232730 1.129736 2.714899 2.192247 3.311491 19 C 1.515827 2.419294 4.284051 3.526749 2.555981 20 C 2.419330 1.515868 3.855282 2.556073 3.526724 21 O 2.515654 3.631497 5.320250 4.667958 3.224501 22 O 3.631485 2.515543 4.644382 3.224499 4.667917 23 O 2.401508 2.401536 4.677991 3.530192 3.530070 6 7 8 9 10 6 C 0.000000 7 H 2.184883 0.000000 8 H 2.182170 1.806735 0.000000 9 H 1.119196 2.307621 2.927761 0.000000 10 H 1.118973 2.927932 2.300198 1.806740 0.000000 11 H 2.204687 4.194067 4.170852 2.545638 2.514069 12 H 3.493900 2.545730 2.513997 4.194279 4.170659 13 C 2.446731 3.852517 3.243553 3.426840 2.725813 14 H 3.282328 4.893751 4.105060 4.228762 3.286696 15 C 2.834686 3.426876 2.726102 3.852559 3.243225 16 H 3.845083 4.228869 3.287010 4.893767 4.104662 17 H 2.714911 3.396522 4.402648 2.456019 3.727646 18 H 3.318609 2.455798 3.727534 3.397191 4.402886 19 C 3.855224 4.732787 5.235948 4.137949 4.706626 20 C 4.284183 4.137866 4.706727 4.733232 5.235905 21 O 4.644421 5.807507 6.238579 4.852277 5.363433 22 O 5.320301 4.852105 5.363424 5.807858 6.238443 23 O 4.677998 5.072478 5.573858 5.072713 5.573727 11 12 13 14 15 11 H 0.000000 12 H 4.814733 0.000000 13 C 2.184052 3.351910 0.000000 14 H 2.465289 4.328273 1.093409 0.000000 15 C 3.351917 2.184039 1.342810 2.173789 0.000000 16 H 4.328284 2.465269 2.173790 2.628679 1.093411 17 H 2.534854 4.232648 3.455723 4.258461 3.891843 18 H 4.232744 2.534795 3.891857 4.940396 3.455681 19 C 2.847476 4.373037 2.996674 3.502091 3.471623 20 C 4.372964 2.847631 3.471523 4.275196 2.996622 21 O 3.093978 5.551988 3.668326 3.863537 4.402688 22 O 5.551922 3.094028 4.402620 5.150610 3.668280 23 O 4.069254 4.069474 3.549103 4.096668 3.549170 16 17 18 19 20 16 H 0.000000 17 H 4.940397 0.000000 18 H 4.258385 2.386504 0.000000 19 C 4.275360 2.156949 3.179896 0.000000 20 C 3.502027 3.180004 2.156991 2.287682 0.000000 21 O 5.150709 2.890428 4.345979 1.220184 3.403808 22 O 3.863502 4.345991 2.890226 3.403904 1.220165 23 O 4.096799 3.127773 3.127757 1.396823 1.396887 21 22 23 21 O 0.000000 22 O 4.413817 0.000000 23 O 2.216142 2.216398 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 0.102537 0.777011 -0.750761 2 6 0 0.102570 -0.777084 -0.750699 3 6 0 -2.356493 -0.762871 -0.580961 4 6 0 -1.078180 -1.290521 0.089544 5 6 0 -1.078117 1.290519 0.089604 6 6 0 -2.356536 0.762989 -0.580773 7 1 0 -2.417971 -1.153621 -1.627935 8 1 0 -3.244819 -1.150135 -0.021510 9 1 0 -2.418293 1.154000 -1.627624 10 1 0 -3.244748 1.150063 -0.020991 11 1 0 -1.073108 2.407364 0.133010 12 1 0 -1.073254 -2.407369 0.132914 13 6 0 -1.004699 0.671369 1.456537 14 1 0 -0.964185 1.314280 2.340034 15 6 0 -1.004738 -0.671441 1.456502 16 1 0 -0.964279 -1.314399 2.339970 17 1 0 0.031452 1.193196 -1.798629 18 1 0 0.031570 -1.193308 -1.798564 19 6 0 1.459102 1.143847 -0.182519 20 6 0 1.459155 -1.143835 -0.182345 21 8 0 2.013121 2.206868 0.045289 22 8 0 2.013032 -2.206949 0.045276 23 8 0 2.207601 0.000084 0.105005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075870 0.8759705 0.6562371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6682440167 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.159958753884 A.U. after 13 cycles Convg = 0.7515D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001801265 -0.000458032 -0.002513666 2 6 0.001810562 0.000475693 -0.002518509 3 6 0.000249758 -0.000258245 -0.000427337 4 6 0.001433172 0.000856618 -0.000921510 5 6 0.001430967 -0.000862432 -0.000924933 6 6 0.000245936 0.000254709 -0.000428276 7 1 0.000025502 0.000001670 -0.000042973 8 1 -0.000237347 -0.000131240 0.000068446 9 1 0.000026615 -0.000000566 -0.000046475 10 1 -0.000236181 0.000130201 0.000064512 11 1 0.000324784 0.000209181 -0.000393129 12 1 0.000322391 -0.000209329 -0.000393709 13 6 0.000487273 0.001175080 0.000018051 14 1 0.000059587 0.000162101 0.000201606 15 6 0.000476173 -0.001174321 0.000020710 16 1 0.000060151 -0.000161256 0.000200877 17 1 0.000006132 -0.002662587 0.004992529 18 1 0.000011707 0.002660586 0.004995173 19 6 -0.003442925 -0.000530440 -0.000339926 20 6 -0.003476217 0.000590795 -0.000385801 21 8 -0.001183110 -0.000400378 -0.000680653 22 8 -0.001143641 0.000419541 -0.000651953 23 8 0.000947446 -0.000087346 0.000106945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995173 RMS 0.001348020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005610543 RMS 0.000981066 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 6 5 7 ITU= 0 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00433 0.00596 0.00689 0.01304 Eigenvalues --- 0.01717 0.01960 0.02001 0.02697 0.03025 Eigenvalues --- 0.03211 0.03719 0.04193 0.04523 0.04566 Eigenvalues --- 0.04791 0.04949 0.05026 0.05067 0.05442 Eigenvalues --- 0.05569 0.06106 0.07450 0.07876 0.07877 Eigenvalues --- 0.08087 0.08108 0.08768 0.09219 0.10358 Eigenvalues --- 0.10517 0.12246 0.15998 0.16000 0.16367 Eigenvalues --- 0.18639 0.18940 0.20898 0.24774 0.24994 Eigenvalues --- 0.25285 0.26636 0.26996 0.27393 0.27719 Eigenvalues --- 0.28555 0.28970 0.28990 0.31199 0.31632 Eigenvalues --- 0.31637 0.31639 0.31640 0.31745 0.31757 Eigenvalues --- 0.34381 0.34392 0.36308 0.39750 0.44082 Eigenvalues --- 0.50837 0.80209 0.92567 RFO step: Lambda=-5.43264227D-04 EMin= 3.47237786D-03 Quartic linear search produced a step of -0.00232. Iteration 1 RMS(Cart)= 0.00774308 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93681 -0.00369 0.00000 -0.01432 -0.01431 2.92251 R2 2.90542 -0.00252 0.00000 -0.00886 -0.00885 2.89657 R3 2.13488 -0.00561 0.00000 -0.01528 -0.01529 2.11960 R4 2.86450 -0.00428 0.00001 -0.01605 -0.01603 2.84847 R5 2.90539 -0.00251 0.00000 -0.00882 -0.00881 2.89658 R6 2.13489 -0.00561 0.00000 -0.01529 -0.01529 2.11960 R7 2.86458 -0.00430 0.00001 -0.01612 -0.01610 2.84847 R8 2.90433 -0.00005 0.00000 -0.00042 -0.00042 2.90391 R9 2.88346 -0.00015 0.00000 -0.00015 -0.00015 2.88331 R10 2.11499 0.00004 0.00000 0.00005 0.00005 2.11504 R11 2.11454 0.00027 0.00000 0.00086 0.00086 2.11539 R12 2.11215 0.00020 0.00000 0.00040 0.00040 2.11255 R13 2.83914 0.00007 0.00000 -0.00011 -0.00011 2.83903 R14 2.90431 -0.00004 0.00000 -0.00039 -0.00039 2.90392 R15 2.11215 0.00020 0.00000 0.00040 0.00040 2.11254 R16 2.83915 0.00007 0.00000 -0.00012 -0.00012 2.83903 R17 2.11497 0.00004 0.00000 0.00006 0.00006 2.11504 R18 2.11455 0.00026 0.00000 0.00085 0.00084 2.11540 R19 2.06624 0.00026 0.00000 0.00079 0.00079 2.06703 R20 2.53754 0.00094 0.00000 0.00187 0.00187 2.53941 R21 2.06625 0.00026 0.00000 0.00078 0.00078 2.06703 R22 2.30581 -0.00101 0.00000 -0.00001 -0.00001 2.30580 R23 2.63961 0.00020 0.00000 0.00224 0.00224 2.64185 R24 2.30578 -0.00101 0.00000 -0.00004 -0.00004 2.30574 R25 2.63973 0.00012 0.00000 0.00200 0.00200 2.64173 A1 1.91133 0.00070 0.00000 0.00218 0.00218 1.91351 A2 1.94812 -0.00067 0.00000 -0.00595 -0.00596 1.94216 A3 1.81519 0.00059 0.00000 0.00270 0.00270 1.81789 A4 1.91306 0.00007 0.00000 0.00150 0.00150 1.91456 A5 1.98396 -0.00112 0.00001 -0.00712 -0.00711 1.97685 A6 1.89111 0.00041 0.00000 0.00645 0.00645 1.89757 A7 1.91129 0.00070 0.00000 0.00220 0.00220 1.91350 A8 1.94807 -0.00067 0.00000 -0.00592 -0.00592 1.94215 A9 1.81520 0.00060 0.00000 0.00273 0.00274 1.81793 A10 1.91304 0.00007 0.00000 0.00151 0.00151 1.91455 A11 1.98404 -0.00112 0.00001 -0.00715 -0.00714 1.97690 A12 1.89112 0.00040 0.00000 0.00638 0.00639 1.89750 A13 1.92121 -0.00025 0.00000 -0.00144 -0.00144 1.91977 A14 1.91127 0.00006 0.00000 -0.00028 -0.00028 1.91099 A15 1.90008 0.00010 0.00000 0.00102 0.00102 1.90110 A16 1.92756 -0.00020 0.00000 -0.00047 -0.00047 1.92709 A17 1.92411 0.00035 0.00000 0.00113 0.00113 1.92524 A18 1.87891 -0.00005 0.00000 0.00010 0.00010 1.87901 A19 1.86052 -0.00031 0.00000 -0.00148 -0.00147 1.85905 A20 1.92999 0.00022 0.00000 -0.00457 -0.00456 1.92543 A21 1.89874 -0.00053 0.00000 -0.00250 -0.00250 1.89624 A22 1.94298 -0.00023 0.00000 0.00056 0.00054 1.94352 A23 1.87143 0.00088 0.00000 0.00515 0.00515 1.87659 A24 1.95651 -0.00004 0.00000 0.00282 0.00280 1.95931 A25 1.86054 -0.00031 0.00000 -0.00145 -0.00145 1.85910 A26 1.92999 0.00022 0.00000 -0.00459 -0.00458 1.92541 A27 1.89878 -0.00053 0.00000 -0.00256 -0.00257 1.89621 A28 1.94298 -0.00022 0.00000 0.00059 0.00057 1.94354 A29 1.87135 0.00088 0.00000 0.00521 0.00521 1.87656 A30 1.95653 -0.00004 0.00000 0.00281 0.00279 1.95932 A31 1.92120 -0.00025 0.00000 -0.00142 -0.00142 1.91978 A32 1.92757 -0.00020 0.00000 -0.00046 -0.00047 1.92710 A33 1.92410 0.00035 0.00000 0.00111 0.00112 1.92522 A34 1.91131 0.00006 0.00000 -0.00028 -0.00028 1.91103 A35 1.90005 0.00010 0.00000 0.00102 0.00102 1.90107 A36 1.87892 -0.00005 0.00000 0.00009 0.00009 1.87901 A37 2.08824 0.00024 0.00000 0.00092 0.00092 2.08916 A38 1.99553 -0.00049 0.00000 -0.00194 -0.00193 1.99360 A39 2.19939 0.00026 0.00000 0.00103 0.00103 2.20042 A40 1.99554 -0.00049 0.00000 -0.00193 -0.00193 1.99361 A41 2.08823 0.00024 0.00000 0.00092 0.00092 2.08916 A42 2.19939 0.00026 0.00000 0.00102 0.00102 2.20041 A43 2.32837 -0.00128 -0.00001 -0.00413 -0.00416 2.32421 A44 1.93752 0.00029 0.00000 0.00072 0.00071 1.93823 A45 2.01709 0.00098 0.00000 0.00325 0.00324 2.02034 A46 2.32812 -0.00123 -0.00001 -0.00390 -0.00392 2.32421 A47 1.93745 0.00032 0.00000 0.00080 0.00079 1.93824 A48 2.01741 0.00091 0.00001 0.00296 0.00296 2.02036 A49 1.91888 -0.00180 0.00000 -0.00693 -0.00692 1.91195 D1 0.00014 0.00000 0.00000 -0.00019 -0.00019 -0.00006 D2 2.12174 0.00012 0.00000 -0.00069 -0.00070 2.12104 D3 -2.12625 0.00062 -0.00001 0.00554 0.00553 -2.12072 D4 -2.12153 -0.00012 0.00000 0.00036 0.00036 -2.12118 D5 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D6 2.03526 0.00050 -0.00001 0.00609 0.00608 2.04134 D7 2.12644 -0.00062 0.00001 -0.00592 -0.00591 2.12053 D8 -2.03514 -0.00050 0.00001 -0.00642 -0.00641 -2.04155 D9 0.00005 0.00000 0.00000 -0.00018 -0.00019 -0.00013 D10 -1.06375 -0.00010 0.00000 -0.00123 -0.00123 -1.06498 D11 3.10497 0.00024 0.00000 0.00160 0.00160 3.10657 D12 0.94907 0.00051 0.00000 0.00283 0.00283 0.95190 D13 1.07889 -0.00043 0.00000 -0.00625 -0.00625 1.07264 D14 -1.03557 -0.00009 0.00000 -0.00342 -0.00342 -1.03900 D15 3.09172 0.00018 0.00000 -0.00219 -0.00220 3.08952 D16 -3.08529 -0.00062 0.00000 -0.00172 -0.00172 -3.08701 D17 1.08343 -0.00028 0.00000 0.00111 0.00110 1.08453 D18 -1.07247 -0.00002 -0.00001 0.00234 0.00233 -1.07013 D19 3.13719 -0.00032 -0.00015 -0.00968 -0.00982 3.12737 D20 0.01843 -0.00004 0.00007 -0.00010 -0.00002 0.01841 D21 -1.06865 0.00032 -0.00014 -0.00907 -0.00921 -1.07785 D22 2.09578 0.00060 0.00008 0.00051 0.00059 2.09637 D23 1.06255 -0.00004 -0.00015 -0.00723 -0.00738 1.05517 D24 -2.05621 0.00024 0.00007 0.00236 0.00242 -2.05379 D25 1.06360 0.00010 0.00000 0.00149 0.00149 1.06508 D26 -3.10513 -0.00024 0.00000 -0.00137 -0.00137 -3.10650 D27 -0.94929 -0.00051 0.00000 -0.00252 -0.00252 -0.95181 D28 -1.07896 0.00043 0.00000 0.00645 0.00645 -1.07251 D29 1.03550 0.00009 0.00000 0.00359 0.00359 1.03909 D30 -3.09184 -0.00018 0.00000 0.00243 0.00244 -3.08941 D31 3.08517 0.00063 0.00000 0.00202 0.00202 3.08719 D32 -1.08356 0.00029 0.00000 -0.00084 -0.00084 -1.08440 D33 1.07229 0.00002 0.00001 -0.00200 -0.00199 1.07030 D34 -3.13695 0.00031 0.00015 0.00846 0.00860 -3.12836 D35 -0.01852 0.00004 -0.00007 0.00042 0.00034 -0.01817 D36 1.06887 -0.00033 0.00014 0.00783 0.00796 1.07683 D37 -2.09588 -0.00060 -0.00008 -0.00022 -0.00030 -2.09617 D38 -1.06237 0.00004 0.00014 0.00604 0.00619 -1.05618 D39 2.05607 -0.00023 -0.00007 -0.00201 -0.00207 2.05400 D40 -1.07027 0.00052 0.00000 0.00109 0.00109 -1.06918 D41 3.10676 0.00058 0.00000 0.00726 0.00726 3.11403 D42 0.96092 0.00019 0.00000 -0.00002 -0.00002 0.96090 D43 1.05203 0.00015 0.00000 -0.00060 -0.00060 1.05144 D44 -1.05411 0.00021 0.00000 0.00557 0.00557 -1.04854 D45 3.08323 -0.00018 0.00000 -0.00171 -0.00171 3.08152 D46 3.10203 0.00018 0.00000 -0.00006 -0.00005 3.10197 D47 0.99588 0.00024 0.00000 0.00612 0.00611 1.00199 D48 -1.14996 -0.00015 0.00000 -0.00116 -0.00117 -1.15113 D49 0.00020 0.00000 0.00000 -0.00015 -0.00015 0.00005 D50 2.11283 -0.00022 0.00000 -0.00173 -0.00173 2.11109 D51 -2.09615 -0.00019 0.00000 -0.00122 -0.00122 -2.09737 D52 -2.11238 0.00022 0.00000 0.00145 0.00145 -2.11092 D53 0.00025 0.00000 0.00000 -0.00013 -0.00013 0.00011 D54 2.07445 0.00003 0.00000 0.00039 0.00038 2.07484 D55 2.09661 0.00019 0.00000 0.00092 0.00092 2.09753 D56 -2.07395 -0.00003 0.00000 -0.00067 -0.00067 -2.07462 D57 0.00026 0.00000 0.00000 -0.00015 -0.00015 0.00011 D58 0.99913 -0.00017 0.00000 0.00037 0.00036 0.99950 D59 -2.14979 -0.00004 0.00000 0.00252 0.00251 -2.14728 D60 -1.00668 0.00000 0.00000 0.00067 0.00067 -1.00601 D61 2.12758 0.00013 0.00000 0.00281 0.00282 2.13040 D62 3.13906 -0.00029 0.00000 -0.00529 -0.00531 3.13375 D63 -0.00987 -0.00016 0.00000 -0.00315 -0.00316 -0.01303 D64 1.06999 -0.00052 0.00000 -0.00090 -0.00091 1.06908 D65 -1.05234 -0.00015 0.00000 0.00077 0.00076 -1.05158 D66 -3.10235 -0.00018 0.00000 0.00023 0.00023 -3.10212 D67 -3.10703 -0.00058 0.00000 -0.00708 -0.00708 -3.11411 D68 1.05382 -0.00021 0.00000 -0.00541 -0.00541 1.04841 D69 -0.99618 -0.00024 0.00000 -0.00594 -0.00594 -1.00212 D70 -0.96123 -0.00019 0.00000 0.00024 0.00024 -0.96099 D71 -3.08356 0.00018 0.00000 0.00191 0.00191 -3.08165 D72 1.14962 0.00015 0.00000 0.00138 0.00138 1.15100 D73 2.14984 0.00004 0.00000 -0.00259 -0.00258 2.14726 D74 -0.99907 0.00016 0.00000 -0.00045 -0.00044 -0.99951 D75 -2.12752 -0.00013 0.00000 -0.00286 -0.00286 -2.13039 D76 1.00675 0.00000 0.00000 -0.00073 -0.00072 1.00602 D77 0.00987 0.00016 0.00000 0.00317 0.00317 0.01305 D78 -3.13904 0.00029 0.00000 0.00530 0.00531 -3.13373 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -3.13370 -0.00014 0.00000 -0.00231 -0.00232 -3.13602 D81 3.13373 0.00014 0.00000 0.00228 0.00229 3.13602 D82 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D83 -0.03121 0.00011 -0.00012 0.00055 0.00042 -0.03080 D84 3.12877 0.00037 0.00006 0.00837 0.00845 3.13722 D85 0.03125 -0.00011 0.00012 -0.00068 -0.00055 0.03070 D86 -3.12900 -0.00036 -0.00006 -0.00725 -0.00733 -3.13633 Item Value Threshold Converged? Maximum Force 0.005611 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.034523 0.001800 NO RMS Displacement 0.007738 0.001200 NO Predicted change in Energy=-2.724830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079975 0.773106 -0.793915 2 6 0 0.079779 -0.773419 -0.793908 3 6 0 -2.372270 -0.762772 -0.600512 4 6 0 -1.086598 -1.288339 0.056920 5 6 0 -1.086309 1.288346 0.056835 6 6 0 -2.372123 0.763009 -0.600523 7 1 0 -2.443069 -1.153165 -1.647059 8 1 0 -3.255345 -1.151198 -0.032708 9 1 0 -2.442966 1.153413 -1.647061 10 1 0 -3.255071 1.151591 -0.032626 11 1 0 -1.075453 2.405570 0.094457 12 1 0 -1.076014 -2.405564 0.094627 13 6 0 -0.992794 0.671941 1.423711 14 1 0 -0.937248 1.316050 2.306034 15 6 0 -0.992944 -0.671856 1.423753 16 1 0 -0.937543 -1.315917 2.306121 17 1 0 -0.003364 1.180139 -1.835769 18 1 0 -0.003745 -1.180427 -1.835757 19 6 0 1.431383 1.141620 -0.237155 20 6 0 1.431157 -1.142330 -0.237330 21 8 0 1.983484 2.208553 -0.023437 22 8 0 1.982620 -2.209410 -0.022893 23 8 0 2.185621 -0.000492 0.047686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546525 0.000000 3 C 2.899971 2.459687 0.000000 4 C 2.516817 1.532803 1.536681 0.000000 5 C 1.532797 2.516823 2.508562 2.576685 0.000000 6 C 2.459733 2.899971 1.525780 2.508552 1.536691 7 H 3.286963 2.690137 1.119232 2.182161 3.271854 8 H 3.925142 3.441685 1.119418 2.174926 3.265595 9 H 2.690302 3.287065 2.184497 3.271916 2.182198 10 H 3.441707 3.925104 2.183259 3.265510 2.174910 11 H 2.188414 3.497102 3.493294 3.694116 1.117910 12 H 3.497108 2.188436 2.205054 1.117912 3.694118 13 C 2.465549 2.856101 2.838808 2.391572 1.502349 14 H 3.307448 3.874256 3.850817 3.444366 2.254303 15 C 2.856068 2.465577 2.451215 1.502350 2.391564 16 H 3.874220 3.307480 3.288301 2.254303 3.444358 17 H 1.121642 2.215576 3.303403 3.293789 2.183215 18 H 2.215567 1.121642 2.703734 2.183218 3.293735 19 C 1.507345 2.409187 4.269252 3.511611 2.539042 20 C 2.409227 1.507347 3.839533 2.539092 3.511745 21 O 2.505492 3.620755 5.304184 4.654042 3.205753 22 O 3.620764 2.505461 4.625091 3.205439 4.653921 23 O 2.395932 2.395885 4.666433 3.516540 3.516634 6 7 8 9 10 6 C 0.000000 7 H 2.184489 0.000000 8 H 2.183273 1.807187 0.000000 9 H 1.119230 2.306578 2.928707 0.000000 10 H 1.119420 2.928762 2.302789 1.807186 0.000000 11 H 2.205076 4.191401 4.173571 2.543792 2.517806 12 H 3.493278 2.543779 2.517764 4.191462 4.173469 13 C 2.451197 3.855378 3.250250 3.429935 2.732925 14 H 3.288282 4.898108 4.114681 4.233273 3.296769 15 C 2.838780 3.429928 2.733040 3.855395 3.250111 16 H 3.850783 4.233288 3.296886 4.898115 4.114519 17 H 2.703858 3.381136 4.388797 2.447035 3.718298 18 H 3.303326 2.446763 3.718163 3.381156 4.388703 19 C 3.839537 4.718606 5.221516 4.122930 4.690926 20 C 4.269328 4.122751 4.690975 4.718750 5.221562 21 O 4.625358 5.790653 6.223611 4.831453 5.344129 22 O 5.304029 4.831179 5.343799 5.790709 6.223330 23 O 4.666491 5.062172 5.561897 5.062359 5.561913 11 12 13 14 15 11 H 0.000000 12 H 4.811134 0.000000 13 C 2.186142 3.353272 0.000000 14 H 2.469257 4.331280 1.093826 0.000000 15 C 3.353265 2.186143 1.343797 2.175613 0.000000 16 H 4.331274 2.469253 2.175610 2.631966 1.093826 17 H 2.525238 4.211208 3.444045 4.247957 3.877324 18 H 4.211135 2.525292 3.877321 4.925267 3.444062 19 C 2.826970 4.356563 2.975855 3.479748 3.453212 20 C 4.356692 2.826988 3.453430 4.256956 2.976039 21 O 3.067541 5.537557 3.648787 3.841051 4.387509 22 O 5.537474 3.067170 4.387247 5.135990 3.648402 23 O 4.052890 4.052757 3.528163 4.072558 3.528111 16 17 18 19 20 16 H 0.000000 17 H 4.925264 0.000000 18 H 4.247997 2.360566 0.000000 19 C 4.256706 2.148383 3.163388 0.000000 20 C 3.479944 3.163339 2.148339 2.283950 0.000000 21 O 5.136255 2.879192 4.326519 1.220178 3.402827 22 O 3.840571 4.326626 2.879397 3.402819 1.220146 23 O 4.072471 3.119767 3.119764 1.398009 1.397943 21 22 23 21 O 0.000000 22 O 4.417963 0.000000 23 O 2.219414 2.219349 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 0.102201 0.773331 -0.750125 2 6 0 0.102170 -0.773194 -0.750243 3 6 0 -2.351427 -0.762823 -0.577583 4 6 0 -1.071303 -1.288307 0.090652 5 6 0 -1.071289 1.288378 0.090775 6 6 0 -2.351444 0.762957 -0.577472 7 1 0 -2.413334 -1.153140 -1.624723 8 1 0 -3.239230 -1.151389 -0.017297 9 1 0 -2.413478 1.153438 -1.624540 10 1 0 -3.239203 1.151400 -0.017028 11 1 0 -1.060870 2.405600 0.128576 12 1 0 -1.060919 -2.405534 0.128358 13 6 0 -0.989267 0.671873 1.458344 14 1 0 -0.941251 1.315916 2.341156 15 6 0 -0.989274 -0.671924 1.458278 16 1 0 -0.941265 -1.316050 2.341030 17 1 0 0.027629 1.180439 -1.792614 18 1 0 0.027500 -1.180128 -1.792794 19 6 0 1.448814 1.141944 -0.181931 20 6 0 1.448833 -1.142007 -0.182291 21 8 0 1.998974 2.208917 0.036532 22 8 0 1.998578 -2.209046 0.036716 23 8 0 2.200739 -0.000112 0.109185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3082240 0.8836310 0.6606026 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4039737711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160115252252 A.U. after 12 cycles Convg = 0.2969D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643082 0.000795369 -0.002025809 2 6 -0.000637425 -0.000802717 -0.002069732 3 6 -0.000536589 -0.000308852 0.000290934 4 6 -0.001524215 -0.001168292 0.000484607 5 6 -0.001534278 0.001164306 0.000480609 6 6 -0.000534207 0.000312641 0.000296939 7 1 -0.000030945 -0.000063891 -0.000010289 8 1 0.000036996 0.000043957 -0.000072412 9 1 -0.000027162 0.000063783 -0.000009876 10 1 0.000036024 -0.000042721 -0.000073898 11 1 -0.000161526 0.000310432 0.000117893 12 1 -0.000158080 -0.000309139 0.000118315 13 6 -0.000284611 0.000143239 0.000484960 14 1 -0.000018039 -0.000088655 -0.000087869 15 6 -0.000285415 -0.000144416 0.000482880 16 1 -0.000017598 0.000088080 -0.000087942 17 1 -0.000180616 0.000084405 -0.000067702 18 1 -0.000188003 -0.000082723 -0.000070614 19 6 0.003320205 0.001577277 0.000481542 20 6 0.003210620 -0.001543976 0.000581291 21 8 -0.000285036 -0.000383778 0.000146657 22 8 -0.000231991 0.000307675 0.000114157 23 8 0.000674972 0.000047995 0.000495360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003320205 RMS 0.000836391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003442008 RMS 0.000563481 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 DE= -1.56D-04 DEPred=-2.72D-04 R= 5.74D-01 SS= 1.41D+00 RLast= 5.58D-02 DXNew= 7.1352D-01 1.6749D-01 Trust test= 5.74D-01 RLast= 5.58D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 1 0 Eigenvalues --- 0.00347 0.00436 0.00597 0.00689 0.01304 Eigenvalues --- 0.01717 0.01962 0.02005 0.02615 0.03031 Eigenvalues --- 0.03097 0.03725 0.04209 0.04516 0.04600 Eigenvalues --- 0.04796 0.04944 0.05028 0.05104 0.05425 Eigenvalues --- 0.05559 0.06139 0.07466 0.07863 0.07864 Eigenvalues --- 0.08075 0.08096 0.08756 0.09273 0.10358 Eigenvalues --- 0.10517 0.12257 0.15999 0.16000 0.16298 Eigenvalues --- 0.18655 0.19133 0.21907 0.24745 0.24988 Eigenvalues --- 0.25082 0.26632 0.27095 0.27635 0.27718 Eigenvalues --- 0.28967 0.28980 0.30806 0.31631 0.31636 Eigenvalues --- 0.31639 0.31640 0.31718 0.31757 0.33560 Eigenvalues --- 0.34384 0.34392 0.39112 0.39747 0.49041 Eigenvalues --- 0.53753 0.80210 0.93765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.44000422D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69754 0.30246 Iteration 1 RMS(Cart)= 0.00279522 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92251 0.00184 0.00433 -0.00117 0.00315 2.92566 R2 2.89657 0.00277 0.00268 0.00305 0.00573 2.90230 R3 2.11960 0.00011 0.00462 -0.00490 -0.00027 2.11932 R4 2.84847 0.00344 0.00485 0.00234 0.00719 2.85566 R5 2.89658 0.00276 0.00266 0.00305 0.00572 2.90230 R6 2.11960 0.00011 0.00463 -0.00489 -0.00026 2.11933 R7 2.84847 0.00344 0.00487 0.00234 0.00721 2.85568 R8 2.90391 0.00052 0.00013 0.00095 0.00108 2.90498 R9 2.88331 0.00081 0.00005 0.00142 0.00147 2.88478 R10 2.11504 0.00003 -0.00002 0.00010 0.00008 2.11512 R11 2.11539 -0.00008 -0.00026 0.00010 -0.00016 2.11523 R12 2.11255 0.00031 -0.00012 0.00081 0.00069 2.11324 R13 2.83903 0.00053 0.00003 0.00113 0.00117 2.84020 R14 2.90392 0.00051 0.00012 0.00093 0.00105 2.90497 R15 2.11254 0.00031 -0.00012 0.00081 0.00069 2.11323 R16 2.83903 0.00054 0.00004 0.00115 0.00118 2.84021 R17 2.11504 0.00003 -0.00002 0.00010 0.00008 2.11512 R18 2.11540 -0.00008 -0.00026 0.00010 -0.00016 2.11524 R19 2.06703 -0.00012 -0.00024 0.00000 -0.00024 2.06679 R20 2.53941 0.00053 -0.00056 0.00126 0.00070 2.54010 R21 2.06703 -0.00012 -0.00024 0.00000 -0.00024 2.06680 R22 2.30580 -0.00044 0.00000 -0.00122 -0.00121 2.30459 R23 2.64185 0.00084 -0.00068 0.00098 0.00031 2.64216 R24 2.30574 -0.00035 0.00001 -0.00114 -0.00113 2.30461 R25 2.64173 0.00090 -0.00060 0.00100 0.00039 2.64212 A1 1.91351 -0.00030 -0.00066 0.00033 -0.00033 1.91318 A2 1.94216 0.00020 0.00180 -0.00206 -0.00026 1.94189 A3 1.81789 -0.00027 -0.00082 -0.00011 -0.00093 1.81696 A4 1.91456 -0.00018 -0.00045 -0.00126 -0.00172 1.91284 A5 1.97685 0.00063 0.00215 0.00095 0.00310 1.97994 A6 1.89757 -0.00006 -0.00195 0.00218 0.00022 1.89779 A7 1.91350 -0.00029 -0.00067 0.00033 -0.00034 1.91316 A8 1.94215 0.00019 0.00179 -0.00204 -0.00025 1.94190 A9 1.81793 -0.00027 -0.00083 -0.00015 -0.00098 1.81695 A10 1.91455 -0.00018 -0.00046 -0.00120 -0.00166 1.91289 A11 1.97690 0.00062 0.00216 0.00077 0.00293 1.97983 A12 1.89750 -0.00005 -0.00193 0.00230 0.00037 1.89787 A13 1.91977 0.00016 0.00044 0.00012 0.00055 1.92033 A14 1.91099 -0.00007 0.00009 -0.00026 -0.00017 1.91082 A15 1.90110 -0.00002 -0.00031 0.00035 0.00004 1.90114 A16 1.92709 0.00004 0.00014 0.00004 0.00018 1.92728 A17 1.92524 -0.00013 -0.00034 0.00006 -0.00028 1.92496 A18 1.87901 0.00000 -0.00003 -0.00032 -0.00035 1.87866 A19 1.85905 0.00030 0.00045 0.00080 0.00125 1.86030 A20 1.92543 -0.00011 0.00138 -0.00023 0.00114 1.92657 A21 1.89624 0.00018 0.00076 -0.00053 0.00023 1.89647 A22 1.94352 0.00008 -0.00016 -0.00008 -0.00024 1.94329 A23 1.87659 -0.00055 -0.00156 -0.00078 -0.00234 1.87425 A24 1.95931 0.00010 -0.00085 0.00079 -0.00005 1.95926 A25 1.85910 0.00031 0.00044 0.00071 0.00115 1.86024 A26 1.92541 -0.00011 0.00139 -0.00023 0.00116 1.92657 A27 1.89621 0.00018 0.00078 -0.00045 0.00032 1.89653 A28 1.94354 0.00008 -0.00017 -0.00010 -0.00027 1.94328 A29 1.87656 -0.00055 -0.00157 -0.00076 -0.00233 1.87423 A30 1.95932 0.00010 -0.00084 0.00081 -0.00003 1.95928 A31 1.91978 0.00017 0.00043 0.00011 0.00054 1.92031 A32 1.92710 0.00004 0.00014 0.00002 0.00017 1.92727 A33 1.92522 -0.00013 -0.00034 0.00009 -0.00025 1.92497 A34 1.91103 -0.00007 0.00009 -0.00029 -0.00021 1.91082 A35 1.90107 -0.00002 -0.00031 0.00038 0.00007 1.90114 A36 1.87901 0.00000 -0.00003 -0.00031 -0.00034 1.87867 A37 2.08916 -0.00009 -0.00028 0.00001 -0.00027 2.08889 A38 1.99360 0.00021 0.00059 0.00010 0.00068 1.99428 A39 2.20042 -0.00013 -0.00031 -0.00011 -0.00042 2.20000 A40 1.99361 0.00021 0.00058 0.00009 0.00067 1.99428 A41 2.08916 -0.00009 -0.00028 0.00001 -0.00026 2.08889 A42 2.20041 -0.00013 -0.00031 -0.00010 -0.00041 2.20000 A43 2.32421 -0.00003 0.00126 -0.00229 -0.00104 2.32317 A44 1.93823 0.00007 -0.00021 0.00092 0.00071 1.93894 A45 2.02034 -0.00004 -0.00098 0.00152 0.00053 2.02086 A46 2.32421 -0.00003 0.00118 -0.00228 -0.00110 2.32311 A47 1.93824 0.00006 -0.00024 0.00094 0.00070 1.93894 A48 2.02036 -0.00003 -0.00089 0.00140 0.00050 2.02087 A49 1.91195 0.00041 0.00209 -0.00156 0.00053 1.91249 D1 -0.00006 0.00000 0.00006 0.00025 0.00031 0.00026 D2 2.12104 -0.00030 0.00021 -0.00238 -0.00217 2.11887 D3 -2.12072 -0.00042 -0.00167 -0.00074 -0.00241 -2.12313 D4 -2.12118 0.00030 -0.00011 0.00298 0.00287 -2.11831 D5 -0.00008 0.00000 0.00004 0.00034 0.00039 0.00031 D6 2.04134 -0.00012 -0.00184 0.00198 0.00014 2.04149 D7 2.12053 0.00043 0.00179 0.00147 0.00326 2.12379 D8 -2.04155 0.00013 0.00194 -0.00116 0.00078 -2.04078 D9 -0.00013 0.00001 0.00006 0.00048 0.00054 0.00040 D10 -1.06498 0.00021 0.00037 0.00056 0.00093 -1.06405 D11 3.10657 -0.00001 -0.00048 0.00037 -0.00011 3.10645 D12 0.95190 -0.00018 -0.00085 -0.00018 -0.00104 0.95086 D13 1.07264 0.00014 0.00189 -0.00262 -0.00073 1.07191 D14 -1.03900 -0.00008 0.00104 -0.00281 -0.00177 -1.04077 D15 3.08952 -0.00025 0.00066 -0.00336 -0.00270 3.08682 D16 -3.08701 0.00036 0.00052 -0.00009 0.00043 -3.08658 D17 1.08453 0.00014 -0.00033 -0.00027 -0.00061 1.08392 D18 -1.07013 -0.00003 -0.00071 -0.00083 -0.00154 -1.07167 D19 3.12737 0.00018 0.00297 0.00520 0.00816 3.13553 D20 0.01841 -0.00003 0.00001 -0.00099 -0.00099 0.01742 D21 -1.07785 -0.00002 0.00278 0.00602 0.00880 -1.06905 D22 2.09637 -0.00024 -0.00018 -0.00017 -0.00035 2.09602 D23 1.05517 0.00013 0.00223 0.00662 0.00885 1.06402 D24 -2.05379 -0.00009 -0.00073 0.00043 -0.00030 -2.05409 D25 1.06508 -0.00021 -0.00045 -0.00093 -0.00138 1.06371 D26 -3.10650 0.00001 0.00041 -0.00067 -0.00025 -3.10675 D27 -0.95181 0.00019 0.00076 -0.00018 0.00059 -0.95122 D28 -1.07251 -0.00014 -0.00195 0.00218 0.00023 -1.07228 D29 1.03909 0.00008 -0.00109 0.00244 0.00136 1.04044 D30 -3.08941 0.00025 -0.00074 0.00293 0.00219 -3.08721 D31 3.08719 -0.00037 -0.00061 -0.00044 -0.00105 3.08615 D32 -1.08440 -0.00014 0.00025 -0.00017 0.00008 -1.08431 D33 1.07030 0.00003 0.00060 0.00031 0.00092 1.07122 D34 -3.12836 -0.00016 -0.00260 -0.00237 -0.00497 -3.13333 D35 -0.01817 0.00002 -0.00010 0.00016 0.00006 -0.01812 D36 1.07683 0.00004 -0.00241 -0.00309 -0.00549 1.07134 D37 -2.09617 0.00022 0.00009 -0.00055 -0.00046 -2.09663 D38 -1.05618 -0.00011 -0.00187 -0.00372 -0.00560 -1.06178 D39 2.05400 0.00007 0.00063 -0.00119 -0.00057 2.05343 D40 -1.06918 -0.00009 -0.00033 0.00089 0.00056 -1.06862 D41 3.11403 -0.00019 -0.00220 0.00072 -0.00148 3.11255 D42 0.96090 0.00000 0.00001 0.00031 0.00031 0.96122 D43 1.05144 0.00002 0.00018 0.00085 0.00103 1.05247 D44 -1.04854 -0.00008 -0.00169 0.00068 -0.00100 -1.04954 D45 3.08152 0.00011 0.00052 0.00027 0.00078 3.08231 D46 3.10197 -0.00003 0.00002 0.00053 0.00054 3.10251 D47 1.00199 -0.00013 -0.00185 0.00035 -0.00150 1.00050 D48 -1.15113 0.00006 0.00035 -0.00006 0.00029 -1.15083 D49 0.00005 0.00000 0.00005 0.00005 0.00009 0.00014 D50 2.11109 0.00004 0.00052 -0.00024 0.00029 2.11138 D51 -2.09737 0.00000 0.00037 -0.00055 -0.00019 -2.09756 D52 -2.11092 -0.00005 -0.00044 0.00026 -0.00018 -2.11110 D53 0.00011 0.00000 0.00004 -0.00002 0.00002 0.00013 D54 2.07484 -0.00005 -0.00012 -0.00034 -0.00045 2.07438 D55 2.09753 0.00000 -0.00028 0.00059 0.00032 2.09785 D56 -2.07462 0.00005 0.00020 0.00031 0.00051 -2.07410 D57 0.00011 0.00000 0.00005 -0.00001 0.00004 0.00015 D58 0.99950 0.00011 -0.00011 -0.00015 -0.00026 0.99924 D59 -2.14728 0.00005 -0.00076 0.00034 -0.00042 -2.14770 D60 -1.00601 -0.00005 -0.00020 -0.00042 -0.00062 -1.00663 D61 2.13040 -0.00011 -0.00085 0.00007 -0.00079 2.12961 D62 3.13375 0.00016 0.00160 -0.00029 0.00132 3.13507 D63 -0.01303 0.00010 0.00096 0.00020 0.00115 -0.01187 D64 1.06908 0.00009 0.00028 -0.00088 -0.00061 1.06847 D65 -1.05158 -0.00002 -0.00023 -0.00079 -0.00102 -1.05260 D66 -3.10212 0.00003 -0.00007 -0.00047 -0.00054 -3.10265 D67 -3.11411 0.00019 0.00214 -0.00077 0.00137 -3.11274 D68 1.04841 0.00008 0.00164 -0.00068 0.00095 1.04937 D69 -1.00212 0.00013 0.00180 -0.00036 0.00144 -1.00068 D70 -0.96099 0.00000 -0.00007 -0.00034 -0.00042 -0.96140 D71 -3.08165 -0.00011 -0.00058 -0.00025 -0.00083 -3.08248 D72 1.15100 -0.00006 -0.00042 0.00007 -0.00034 1.15065 D73 2.14726 -0.00005 0.00078 -0.00027 0.00051 2.14778 D74 -0.99951 -0.00011 0.00013 0.00009 0.00022 -0.99929 D75 -2.13039 0.00011 0.00087 -0.00006 0.00081 -2.12958 D76 1.00602 0.00005 0.00022 0.00030 0.00052 1.00654 D77 0.01305 -0.00010 -0.00096 -0.00020 -0.00116 0.01189 D78 -3.13373 -0.00016 -0.00161 0.00016 -0.00145 -3.13518 D79 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D80 -3.13602 0.00006 0.00070 -0.00042 0.00028 -3.13574 D81 3.13602 -0.00006 -0.00069 0.00049 -0.00021 3.13581 D82 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 D83 -0.03080 0.00003 -0.00013 0.00117 0.00105 -0.02975 D84 3.13722 -0.00014 -0.00256 -0.00377 -0.00634 3.13088 D85 0.03070 -0.00003 0.00017 -0.00083 -0.00067 0.03003 D86 -3.13633 0.00012 0.00222 0.00115 0.00337 -3.13296 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.013313 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy=-5.782795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081949 0.773827 -0.795055 2 6 0 0.081807 -0.774367 -0.794819 3 6 0 -2.374149 -0.763086 -0.599796 4 6 0 -1.087795 -1.289731 0.056768 5 6 0 -1.087334 1.289687 0.056669 6 6 0 -2.373933 0.763472 -0.599745 7 1 0 -2.446023 -1.153641 -1.646255 8 1 0 -3.256972 -1.151169 -0.031534 9 1 0 -2.445837 1.154112 -1.646166 10 1 0 -3.256561 1.151781 -0.031329 11 1 0 -1.077828 2.407258 0.095210 12 1 0 -1.078704 -2.407302 0.095410 13 6 0 -0.995684 0.672091 1.423822 14 1 0 -0.941485 1.315760 2.306395 15 6 0 -0.995997 -0.672074 1.423876 16 1 0 -0.942072 -1.315699 2.306498 17 1 0 -0.003411 1.180375 -1.836778 18 1 0 -0.003306 -1.181223 -1.836448 19 6 0 1.438365 1.142038 -0.239959 20 6 0 1.437945 -1.142645 -0.239059 21 8 0 1.987761 2.208597 -0.021131 22 8 0 1.987760 -2.209266 -0.021519 23 8 0 2.192666 -0.000343 0.044438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548194 0.000000 3 C 2.903902 2.463713 0.000000 4 C 2.520352 1.535829 1.537250 0.000000 5 C 1.535829 2.520366 2.510123 2.579418 0.000000 6 C 2.463659 2.904078 1.526558 2.510140 1.537244 7 H 3.290945 2.694200 1.119274 2.182564 3.273505 8 H 3.928991 3.445581 1.119333 2.175390 3.266939 9 H 2.694200 3.291323 2.185332 3.273626 2.182558 10 H 3.445545 3.929080 2.183694 3.266846 2.175387 11 H 2.192203 3.501378 3.494934 3.697202 1.118275 12 H 3.501375 2.192207 2.205661 1.118276 3.697203 13 C 2.468818 2.859300 2.838121 2.392920 1.502975 14 H 3.310604 3.877278 3.849685 3.445404 2.254599 15 C 2.859415 2.468752 2.450068 1.502968 2.392929 16 H 3.877418 3.310519 3.286757 2.254595 3.445413 17 H 1.121497 2.216745 3.305687 3.295881 2.184487 18 H 2.216752 1.121503 2.706482 2.184527 3.296120 19 C 1.511150 2.412618 4.277177 3.518953 2.547341 20 C 2.412617 1.511161 3.847890 2.547256 3.518627 21 O 2.507916 3.623441 5.309615 4.658692 3.210398 22 O 3.623439 2.507904 4.631640 3.211030 4.658862 23 O 2.399836 2.399831 4.674678 3.524784 3.524589 6 7 8 9 10 6 C 0.000000 7 H 2.185338 0.000000 8 H 2.183683 1.806922 0.000000 9 H 1.119271 2.307753 2.929044 0.000000 10 H 1.119336 2.929151 2.302950 1.806925 0.000000 11 H 2.205648 4.193407 4.174582 2.544448 2.517760 12 H 3.494949 2.544528 2.517705 4.193544 4.174470 13 C 2.450050 3.855146 3.248963 3.429303 2.731141 14 H 3.286728 4.897450 4.112558 4.232251 3.294149 15 C 2.838053 3.429312 2.731255 3.855146 3.248725 16 H 3.849601 4.232303 3.294272 4.897431 4.112269 17 H 2.706185 3.383827 4.390975 2.449994 3.720679 18 H 3.306229 2.450265 3.720881 3.384664 4.391472 19 C 3.847906 4.726127 5.229573 4.130931 4.699570 20 C 4.277125 4.131044 4.699509 4.726395 5.229334 21 O 4.631151 5.796905 6.228592 4.838333 5.349755 22 O 5.309980 4.838650 5.350410 5.797290 6.228935 23 O 4.674635 5.070106 5.570343 5.070169 5.570207 11 12 13 14 15 11 H 0.000000 12 H 4.814560 0.000000 13 C 2.186953 3.354733 0.000000 14 H 2.469676 4.332260 1.093701 0.000000 15 C 3.354749 2.186934 1.344165 2.175614 0.000000 16 H 4.332279 2.469651 2.175615 2.631459 1.093701 17 H 2.528279 4.214384 3.445936 4.250200 3.879261 18 H 4.214629 2.528206 3.879298 4.927297 3.445923 19 C 2.836256 4.364163 2.985568 3.489668 3.462004 20 C 4.363790 2.836327 3.461357 4.264361 2.985108 21 O 3.074221 5.542861 3.653722 3.846429 4.391939 22 O 5.542901 3.075076 4.392285 5.140570 3.654440 23 O 4.061434 4.061762 3.538424 4.083072 3.538594 16 17 18 19 20 16 H 0.000000 17 H 4.927293 0.000000 18 H 4.250102 2.361598 0.000000 19 C 4.265137 2.151748 3.166187 0.000000 20 C 3.489167 3.166486 2.151825 2.284683 0.000000 21 O 5.140276 2.884195 4.330197 1.219537 3.403030 22 O 3.847342 4.330080 2.883606 3.403055 1.219549 23 O 4.083340 3.123431 3.123221 1.398171 1.398152 21 22 23 21 O 0.000000 22 O 4.417862 0.000000 23 O 2.219391 2.219387 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 0.103143 0.773975 -0.751009 2 6 0 0.103275 -0.774219 -0.750765 3 6 0 -2.354373 -0.763374 -0.578333 4 6 0 -1.074017 -1.289788 0.090034 5 6 0 -1.074014 1.289631 0.089925 6 6 0 -2.354430 0.763184 -0.578288 7 1 0 -2.416552 -1.153946 -1.625406 8 1 0 -3.242315 -1.151612 -0.018210 9 1 0 -2.416778 1.153806 -1.625329 10 1 0 -3.242316 1.151338 -0.018014 11 1 0 -1.065061 2.407203 0.128545 12 1 0 -1.065082 -2.407357 0.128765 13 6 0 -0.994829 0.672056 1.457867 14 1 0 -0.948861 1.315738 2.340897 15 6 0 -0.994903 -0.672109 1.457925 16 1 0 -0.948981 -1.315721 2.341009 17 1 0 0.027293 1.180503 -1.793475 18 1 0 0.027814 -1.181095 -1.793131 19 6 0 1.454332 1.142429 -0.183466 20 6 0 1.454311 -1.142254 -0.182557 21 8 0 2.001503 2.209087 0.040398 22 8 0 2.002292 -2.208776 0.040035 23 8 0 2.206189 0.000184 0.107861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075307 0.8804580 0.6587123 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0725031192 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160168737433 A.U. after 11 cycles Convg = 0.6770D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055114 0.000210681 -0.000199098 2 6 -0.000098906 -0.000210152 -0.000100152 3 6 0.000224817 0.000077109 0.000095400 4 6 -0.000106452 0.000075534 0.000125075 5 6 -0.000088781 -0.000071440 0.000134696 6 6 0.000221908 -0.000082211 0.000092588 7 1 0.000008168 0.000024633 0.000020551 8 1 0.000058772 0.000040842 -0.000012704 9 1 0.000006374 -0.000023554 0.000018438 10 1 0.000059972 -0.000041908 -0.000013483 11 1 0.000023375 -0.000117577 -0.000010905 12 1 0.000021290 0.000118301 -0.000014229 13 6 0.000000061 -0.000268220 -0.000255981 14 1 -0.000009516 -0.000045596 -0.000039187 15 6 0.000011701 0.000271892 -0.000251035 16 1 -0.000011244 0.000046450 -0.000038986 17 1 -0.000053089 0.000057968 0.000105392 18 1 -0.000040405 -0.000061695 0.000116657 19 6 -0.000261721 -0.000294114 0.000339437 20 6 -0.000145893 0.000265961 0.000048394 21 8 0.000284334 0.000540256 -0.000023271 22 8 0.000233706 -0.000521714 0.000081514 23 8 -0.000283359 0.000008555 -0.000219109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540256 RMS 0.000166161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000596402 RMS 0.000103744 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 DE= -5.35D-05 DEPred=-5.78D-05 R= 9.25D-01 SS= 1.41D+00 RLast= 2.62D-02 DXNew= 7.1352D-01 7.8605D-02 Trust test= 9.25D-01 RLast= 2.62D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 0 1 0 Eigenvalues --- 0.00347 0.00439 0.00597 0.00695 0.01304 Eigenvalues --- 0.01718 0.01961 0.02003 0.02757 0.03024 Eigenvalues --- 0.03200 0.03724 0.04210 0.04519 0.04579 Eigenvalues --- 0.04793 0.04927 0.05027 0.05123 0.05397 Eigenvalues --- 0.05556 0.06104 0.07463 0.07869 0.07869 Eigenvalues --- 0.08036 0.08094 0.08754 0.09352 0.10358 Eigenvalues --- 0.10519 0.12297 0.15998 0.15999 0.16323 Eigenvalues --- 0.18652 0.18958 0.21774 0.24759 0.24993 Eigenvalues --- 0.25478 0.26635 0.27090 0.27718 0.27911 Eigenvalues --- 0.28773 0.28970 0.30159 0.31621 0.31637 Eigenvalues --- 0.31639 0.31640 0.31715 0.31757 0.34128 Eigenvalues --- 0.34392 0.34623 0.39271 0.39760 0.48531 Eigenvalues --- 0.56716 0.80211 0.94763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.65805219D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82762 0.11687 0.05551 Iteration 1 RMS(Cart)= 0.00078353 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92566 0.00023 0.00025 0.00082 0.00107 2.92674 R2 2.90230 -0.00025 -0.00050 0.00014 -0.00036 2.90193 R3 2.11932 -0.00007 0.00090 -0.00118 -0.00029 2.11904 R4 2.85566 -0.00001 -0.00035 0.00059 0.00024 2.85590 R5 2.90230 -0.00025 -0.00050 0.00015 -0.00035 2.90195 R6 2.11933 -0.00008 0.00089 -0.00126 -0.00036 2.11897 R7 2.85568 -0.00001 -0.00035 0.00055 0.00020 2.85588 R8 2.90498 -0.00030 -0.00016 -0.00071 -0.00087 2.90411 R9 2.88478 -0.00019 -0.00024 -0.00027 -0.00051 2.88426 R10 2.11512 -0.00003 -0.00002 -0.00006 -0.00007 2.11505 R11 2.11523 -0.00007 -0.00002 -0.00017 -0.00018 2.11505 R12 2.11324 -0.00012 -0.00014 -0.00014 -0.00028 2.11296 R13 2.84020 -0.00026 -0.00020 -0.00054 -0.00074 2.83946 R14 2.90497 -0.00030 -0.00016 -0.00066 -0.00082 2.90415 R15 2.11323 -0.00012 -0.00014 -0.00014 -0.00028 2.11296 R16 2.84021 -0.00027 -0.00020 -0.00058 -0.00078 2.83943 R17 2.11512 -0.00003 -0.00002 -0.00005 -0.00007 2.11505 R18 2.11524 -0.00007 -0.00002 -0.00017 -0.00019 2.11505 R19 2.06679 -0.00006 0.00000 -0.00015 -0.00016 2.06664 R20 2.54010 -0.00032 -0.00022 -0.00037 -0.00059 2.53952 R21 2.06680 -0.00006 0.00000 -0.00015 -0.00016 2.06664 R22 2.30459 0.00060 0.00021 0.00025 0.00046 2.30505 R23 2.64216 0.00002 -0.00018 0.00010 -0.00008 2.64208 R24 2.30461 0.00058 0.00020 0.00025 0.00044 2.30506 R25 2.64212 0.00003 -0.00018 0.00012 -0.00006 2.64206 A1 1.91318 -0.00005 -0.00006 -0.00011 -0.00018 1.91300 A2 1.94189 0.00005 0.00038 0.00050 0.00087 1.94277 A3 1.81696 0.00004 0.00001 0.00001 0.00002 1.81698 A4 1.91284 0.00000 0.00021 -0.00058 -0.00037 1.91247 A5 1.97994 -0.00005 -0.00014 -0.00059 -0.00073 1.97921 A6 1.89779 0.00002 -0.00040 0.00085 0.00045 1.89824 A7 1.91316 -0.00006 -0.00006 -0.00007 -0.00013 1.91303 A8 1.94190 0.00006 0.00037 0.00050 0.00087 1.94277 A9 1.81695 0.00004 0.00002 0.00001 0.00003 1.81698 A10 1.91289 0.00000 0.00020 -0.00074 -0.00053 1.91236 A11 1.97983 -0.00003 -0.00011 -0.00009 -0.00020 1.97963 A12 1.89787 0.00000 -0.00042 0.00045 0.00003 1.89790 A13 1.92033 0.00003 -0.00002 0.00019 0.00017 1.92050 A14 1.91082 0.00000 0.00005 -0.00003 0.00002 1.91084 A15 1.90114 -0.00001 -0.00006 -0.00001 -0.00007 1.90107 A16 1.92728 0.00001 -0.00001 -0.00007 -0.00008 1.92720 A17 1.92496 -0.00005 -0.00001 -0.00016 -0.00018 1.92478 A18 1.87866 0.00002 0.00005 0.00008 0.00013 1.87880 A19 1.86030 0.00000 -0.00013 -0.00022 -0.00036 1.85994 A20 1.92657 -0.00003 0.00006 -0.00008 -0.00002 1.92655 A21 1.89647 0.00001 0.00010 0.00000 0.00010 1.89656 A22 1.94329 0.00003 0.00001 0.00016 0.00017 1.94346 A23 1.87425 -0.00004 0.00012 -0.00018 -0.00007 1.87418 A24 1.95926 0.00004 -0.00015 0.00029 0.00015 1.95941 A25 1.86024 -0.00001 -0.00012 0.00005 -0.00007 1.86017 A26 1.92657 -0.00003 0.00005 -0.00009 -0.00003 1.92653 A27 1.89653 0.00001 0.00009 -0.00026 -0.00017 1.89636 A28 1.94328 0.00003 0.00001 0.00021 0.00022 1.94350 A29 1.87423 -0.00004 0.00011 -0.00017 -0.00005 1.87417 A30 1.95928 0.00003 -0.00015 0.00023 0.00009 1.95937 A31 1.92031 0.00003 -0.00001 0.00024 0.00023 1.92054 A32 1.92727 0.00001 0.00000 -0.00002 -0.00003 1.92724 A33 1.92497 -0.00005 -0.00002 -0.00023 -0.00025 1.92472 A34 1.91082 0.00000 0.00005 0.00004 0.00009 1.91091 A35 1.90114 -0.00001 -0.00007 -0.00009 -0.00016 1.90098 A36 1.87867 0.00002 0.00005 0.00006 0.00012 1.87879 A37 2.08889 -0.00002 0.00000 -0.00003 -0.00003 2.08886 A38 1.99428 0.00006 -0.00001 0.00023 0.00022 1.99450 A39 2.20000 -0.00004 0.00001 -0.00020 -0.00019 2.19982 A40 1.99428 0.00006 -0.00001 0.00026 0.00025 1.99452 A41 2.08889 -0.00002 -0.00001 -0.00004 -0.00005 2.08885 A42 2.20000 -0.00004 0.00001 -0.00022 -0.00021 2.19980 A43 2.32317 0.00004 0.00041 -0.00036 0.00004 2.32321 A44 1.93894 -0.00018 -0.00016 -0.00036 -0.00052 1.93842 A45 2.02086 0.00014 -0.00027 0.00061 0.00033 2.02119 A46 2.32311 0.00005 0.00041 -0.00025 0.00015 2.32327 A47 1.93894 -0.00018 -0.00016 -0.00033 -0.00050 1.93845 A48 2.02087 0.00013 -0.00025 0.00068 0.00043 2.02130 A49 1.91249 0.00028 0.00029 0.00064 0.00094 1.91343 D1 0.00026 0.00000 -0.00004 -0.00099 -0.00103 -0.00077 D2 2.11887 0.00000 0.00041 -0.00163 -0.00122 2.11766 D3 -2.12313 0.00004 0.00011 -0.00085 -0.00074 -2.12387 D4 -2.11831 0.00001 -0.00051 -0.00050 -0.00102 -2.11933 D5 0.00031 0.00000 -0.00006 -0.00115 -0.00120 -0.00090 D6 2.04149 0.00005 -0.00036 -0.00037 -0.00073 2.04076 D7 2.12379 -0.00006 -0.00023 -0.00174 -0.00197 2.12182 D8 -2.04078 -0.00007 0.00022 -0.00238 -0.00216 -2.04294 D9 0.00040 -0.00002 -0.00008 -0.00160 -0.00169 -0.00128 D10 -1.06405 0.00000 -0.00009 0.00084 0.00075 -1.06330 D11 3.10645 -0.00002 -0.00007 0.00061 0.00054 3.10699 D12 0.95086 -0.00004 0.00002 0.00055 0.00057 0.95143 D13 1.07191 0.00003 0.00047 0.00101 0.00148 1.07339 D14 -1.04077 0.00001 0.00050 0.00078 0.00127 -1.03950 D15 3.08682 -0.00002 0.00059 0.00072 0.00130 3.08812 D16 -3.08658 0.00001 0.00002 0.00127 0.00129 -3.08529 D17 1.08392 -0.00001 0.00004 0.00103 0.00108 1.08500 D18 -1.07167 -0.00003 0.00014 0.00097 0.00111 -1.07057 D19 3.13553 -0.00003 -0.00086 -0.00466 -0.00552 3.13001 D20 0.01742 0.00006 0.00017 0.00173 0.00191 0.01932 D21 -1.06905 -0.00009 -0.00101 -0.00510 -0.00611 -1.07516 D22 2.09602 0.00000 0.00003 0.00129 0.00132 2.09734 D23 1.06402 -0.00011 -0.00112 -0.00564 -0.00675 1.05727 D24 -2.05409 -0.00003 -0.00008 0.00076 0.00068 -2.05342 D25 1.06371 0.00000 0.00016 0.00053 0.00068 1.06439 D26 -3.10675 0.00002 0.00012 0.00054 0.00066 -3.10609 D27 -0.95122 0.00004 0.00004 0.00086 0.00090 -0.95033 D28 -1.07228 -0.00003 -0.00040 0.00043 0.00003 -1.07225 D29 1.04044 -0.00001 -0.00043 0.00044 0.00001 1.04045 D30 -3.08721 0.00001 -0.00051 0.00076 0.00024 -3.08697 D31 3.08615 -0.00001 0.00007 0.00045 0.00051 3.08666 D32 -1.08431 0.00001 0.00003 0.00046 0.00049 -1.08382 D33 1.07122 0.00004 -0.00005 0.00078 0.00073 1.07194 D34 -3.13333 -0.00002 0.00038 -0.00415 -0.00377 -3.13710 D35 -0.01812 -0.00002 -0.00003 0.00106 0.00103 -0.01709 D36 1.07134 0.00004 0.00050 -0.00403 -0.00352 1.06782 D37 -2.09663 0.00004 0.00010 0.00118 0.00127 -2.09536 D38 -1.06178 0.00006 0.00062 -0.00335 -0.00273 -1.06450 D39 2.05343 0.00007 0.00021 0.00186 0.00207 2.05550 D40 -1.06862 -0.00005 -0.00016 0.00014 -0.00002 -1.06864 D41 3.11255 -0.00003 -0.00015 0.00028 0.00013 3.11268 D42 0.96122 -0.00007 -0.00005 -0.00006 -0.00012 0.96110 D43 1.05247 -0.00002 -0.00015 0.00016 0.00001 1.05248 D44 -1.04954 0.00000 -0.00014 0.00030 0.00016 -1.04938 D45 3.08231 -0.00003 -0.00004 -0.00005 -0.00009 3.08222 D46 3.10251 -0.00001 -0.00009 0.00023 0.00014 3.10265 D47 1.00050 0.00002 -0.00008 0.00037 0.00029 1.00079 D48 -1.15083 -0.00002 0.00001 0.00003 0.00004 -1.15079 D49 0.00014 0.00000 -0.00001 -0.00043 -0.00043 -0.00029 D50 2.11138 0.00002 0.00005 -0.00023 -0.00019 2.11119 D51 -2.09756 0.00002 0.00010 -0.00031 -0.00022 -2.09777 D52 -2.11110 -0.00003 -0.00005 -0.00047 -0.00052 -2.11162 D53 0.00013 0.00000 0.00000 -0.00028 -0.00027 -0.00014 D54 2.07438 0.00000 0.00006 -0.00036 -0.00030 2.07408 D55 2.09785 -0.00003 -0.00011 -0.00042 -0.00053 2.09732 D56 -2.07410 0.00000 -0.00005 -0.00023 -0.00028 -2.07438 D57 0.00015 0.00000 0.00000 -0.00031 -0.00031 -0.00016 D58 0.99924 0.00003 0.00002 0.00016 0.00018 0.99942 D59 -2.14770 0.00000 -0.00007 -0.00032 -0.00039 -2.14809 D60 -1.00663 0.00005 0.00007 0.00051 0.00058 -1.00605 D61 2.12961 0.00002 -0.00002 0.00004 0.00001 2.12963 D62 3.13507 0.00001 0.00007 0.00025 0.00032 3.13539 D63 -0.01187 -0.00001 -0.00002 -0.00023 -0.00025 -0.01212 D64 1.06847 0.00005 0.00016 0.00022 0.00038 1.06885 D65 -1.05260 0.00002 0.00013 0.00007 0.00020 -1.05240 D66 -3.10265 0.00001 0.00008 0.00002 0.00010 -3.10255 D67 -3.11274 0.00003 0.00016 0.00027 0.00042 -3.11232 D68 1.04937 0.00000 0.00014 0.00012 0.00025 1.04962 D69 -1.00068 -0.00002 0.00008 0.00007 0.00015 -1.00053 D70 -0.96140 0.00006 0.00006 0.00058 0.00064 -0.96077 D71 -3.08248 0.00003 0.00004 0.00043 0.00046 -3.08202 D72 1.15065 0.00002 -0.00002 0.00038 0.00036 1.15102 D73 2.14778 0.00000 0.00005 0.00004 0.00010 2.14787 D74 -0.99929 -0.00002 -0.00001 0.00006 0.00005 -0.99924 D75 -2.12958 -0.00002 0.00002 -0.00012 -0.00010 -2.12968 D76 1.00654 -0.00005 -0.00005 -0.00010 -0.00014 1.00639 D77 0.01189 0.00001 0.00002 0.00018 0.00020 0.01209 D78 -3.13518 -0.00001 -0.00005 0.00020 0.00015 -3.13502 D79 0.00010 0.00000 -0.00002 -0.00041 -0.00042 -0.00032 D80 -3.13574 0.00003 0.00008 0.00011 0.00019 -3.13556 D81 3.13581 -0.00003 -0.00009 -0.00038 -0.00047 3.13534 D82 -0.00003 0.00000 0.00001 0.00013 0.00014 0.00011 D83 -0.02975 -0.00008 -0.00020 -0.00115 -0.00135 -0.03110 D84 3.13088 -0.00001 0.00062 0.00405 0.00467 3.13555 D85 0.03003 0.00006 0.00015 0.00002 0.00017 0.03020 D86 -3.13296 0.00007 -0.00017 0.00423 0.00405 -3.12890 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004028 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-2.876397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081820 0.774440 -0.794888 2 6 0 0.081452 -0.774321 -0.795382 3 6 0 -2.373591 -0.763176 -0.599530 4 6 0 -1.087555 -1.289663 0.056702 5 6 0 -1.087609 1.289753 0.056625 6 6 0 -2.373512 0.763109 -0.599795 7 1 0 -2.445685 -1.153863 -1.645883 8 1 0 -3.256218 -1.151000 -0.030978 9 1 0 -2.445418 1.153486 -1.646277 10 1 0 -3.256211 1.151157 -0.031508 11 1 0 -1.078410 2.407173 0.095323 12 1 0 -1.078296 -2.407081 0.095445 13 6 0 -0.995784 0.672034 1.423258 14 1 0 -0.941934 1.315493 2.305903 15 6 0 -0.995527 -0.671820 1.423282 16 1 0 -0.941523 -1.315212 2.305966 17 1 0 -0.003096 1.182348 -1.835953 18 1 0 -0.004587 -1.181515 -1.836595 19 6 0 1.437682 1.142248 -0.237828 20 6 0 1.437842 -1.143131 -0.240299 21 8 0 1.988958 2.208782 -0.022280 22 8 0 1.986535 -2.210089 -0.020284 23 8 0 2.191832 -0.000703 0.044467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548762 0.000000 3 C 2.903700 2.462868 0.000000 4 C 2.520549 1.535643 1.536789 0.000000 5 C 1.535638 2.520519 2.509742 2.579416 0.000000 6 C 2.463097 2.903238 1.526286 2.509691 1.536811 7 H 3.291022 2.693293 1.119236 2.182145 3.273249 8 H 3.928533 3.444741 1.119235 2.174860 3.266162 9 H 2.693598 3.290218 2.185048 3.273058 2.182221 10 H 3.444868 3.928226 2.183194 3.266260 2.174813 11 H 2.191900 3.501506 3.494486 3.697050 1.118128 12 H 3.501520 2.191916 2.205267 1.118128 3.697050 13 C 2.468175 2.859151 2.837226 2.392520 1.502563 14 H 3.309941 3.877191 3.848643 3.444844 2.254138 15 C 2.858780 2.468372 2.449321 1.502578 2.392488 16 H 3.876748 3.310196 3.285950 2.254145 3.444811 17 H 1.121345 2.217767 3.306518 3.296822 2.183931 18 H 2.217743 1.121310 2.705092 2.183824 3.296116 19 C 1.511278 2.413185 4.276362 3.518204 2.546675 20 C 2.413181 1.511269 3.847134 2.547020 3.519231 21 O 2.508273 3.624247 5.310140 4.659430 3.211869 22 O 3.624275 2.508296 4.630312 3.209850 4.658881 23 O 2.399483 2.399487 4.673242 3.523627 3.524225 6 7 8 9 10 6 C 0.000000 7 H 2.185015 0.000000 8 H 2.183240 1.806900 0.000000 9 H 1.119236 2.307349 2.928693 0.000000 10 H 1.119235 2.928528 2.302157 1.806895 0.000000 11 H 2.205317 4.193116 4.173655 2.544330 2.517236 12 H 3.494432 2.544117 2.517353 4.192882 4.173786 13 C 2.449321 3.854315 3.247740 3.428598 2.730464 14 H 3.285974 4.896489 4.111024 4.231600 3.293384 15 C 2.837376 3.428571 2.730423 3.854364 3.248130 16 H 3.848826 4.231507 3.293340 4.896570 4.111513 17 H 2.706053 3.385300 4.391498 2.449847 3.720182 18 H 3.305003 2.448693 3.719447 3.383210 4.390075 19 C 3.847072 4.726022 5.228237 4.130656 4.698433 20 C 4.276612 4.130081 4.698732 4.725562 5.228908 21 O 4.631915 5.797373 6.228971 4.838875 5.350743 22 O 5.309026 4.837640 5.348668 5.796525 6.227719 23 O 4.673420 5.068889 5.568674 5.069010 5.568997 11 12 13 14 15 11 H 0.000000 12 H 4.814255 0.000000 13 C 2.186538 3.354228 0.000000 14 H 2.469222 4.331545 1.093618 0.000000 15 C 3.354183 2.186580 1.343854 2.175157 0.000000 16 H 4.331493 2.469269 2.175147 2.630705 1.093618 17 H 2.527118 4.215491 3.445041 4.249013 3.878849 18 H 4.214747 2.527379 3.878758 4.926861 3.445076 19 C 2.835797 4.363365 2.983633 3.487570 3.459860 20 C 4.364496 2.835709 3.461904 4.265127 2.985117 21 O 3.076027 5.543293 3.655114 3.848184 4.392569 22 O 5.543137 3.073335 4.391432 5.139728 3.652787 23 O 4.061397 4.060418 3.537590 4.082518 3.537060 16 17 18 19 20 16 H 0.000000 17 H 4.926860 0.000000 18 H 4.249299 2.363864 0.000000 19 C 4.262700 2.152081 3.167976 0.000000 20 C 3.489191 3.167059 2.151799 2.285380 0.000000 21 O 5.140718 2.882924 4.331290 1.219779 3.403906 22 O 3.845227 4.331733 2.884704 3.403928 1.219783 23 O 4.081695 3.123027 3.123615 1.398131 1.398118 21 22 23 21 O 0.000000 22 O 4.418872 0.000000 23 O 2.219782 2.219849 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 0.103168 0.774763 -0.750690 2 6 0 0.102774 -0.773998 -0.751457 3 6 0 -2.353952 -0.762836 -0.577992 4 6 0 -1.073962 -1.289464 0.089845 5 6 0 -1.073965 1.289952 0.090216 6 6 0 -2.353841 0.763450 -0.577991 7 1 0 -2.416512 -1.153339 -1.625027 8 1 0 -3.241733 -1.150740 -0.017578 9 1 0 -2.416197 1.154010 -1.625017 10 1 0 -3.241676 1.151417 -0.017707 11 1 0 -1.065098 2.407366 0.129191 12 1 0 -1.065078 -2.406889 0.128476 13 6 0 -0.994615 0.671994 1.457522 14 1 0 -0.948800 1.315298 2.340733 15 6 0 -0.994384 -0.671860 1.457314 16 1 0 -0.948442 -1.315407 2.340342 17 1 0 0.027755 1.182854 -1.792415 18 1 0 0.026223 -1.181009 -1.793482 19 6 0 1.453902 1.142445 -0.181228 20 6 0 1.454041 -1.142933 -0.184096 21 8 0 2.003211 2.208930 0.039522 22 8 0 2.000684 -2.209941 0.040725 23 8 0 2.205426 -0.000570 0.107731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073877 0.8807799 0.6587743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0942441074 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160169128910 A.U. after 11 cycles Convg = 0.2579D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058661 -0.000051092 0.000083961 2 6 0.000218234 0.000055272 -0.000218142 3 6 -0.000056311 -0.000024259 -0.000063707 4 6 0.000050844 -0.000054226 0.000042054 5 6 -0.000012567 0.000038127 0.000013954 6 6 -0.000048769 0.000041949 -0.000043417 7 1 -0.000019937 -0.000004577 -0.000024646 8 1 -0.000029542 -0.000007631 0.000008234 9 1 -0.000009225 0.000001681 -0.000020367 10 1 -0.000035478 0.000010631 0.000005099 11 1 0.000013819 0.000005365 -0.000012509 12 1 0.000023155 -0.000006956 -0.000003969 13 6 0.000038546 0.000067809 0.000082900 14 1 0.000002196 0.000010231 0.000035464 15 6 -0.000004484 -0.000077858 0.000070698 16 1 0.000008414 -0.000013058 0.000034667 17 1 0.000021666 -0.000005887 0.000022363 18 1 -0.000024875 0.000014896 -0.000023001 19 6 0.000095866 -0.000119081 -0.000431691 20 6 -0.000284709 0.000109815 0.000506822 21 8 -0.000056444 -0.000011530 0.000157488 22 8 0.000081151 0.000027886 -0.000190615 23 8 -0.000030213 -0.000007506 -0.000031640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506822 RMS 0.000107807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000133368 RMS 0.000039262 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 DE= -3.91D-07 DEPred=-2.88D-06 R= 1.36D-01 Trust test= 1.36D-01 RLast= 1.57D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 -1 1 0 0 1 0 Eigenvalues --- 0.00347 0.00572 0.00693 0.01050 0.01306 Eigenvalues --- 0.01719 0.01961 0.02003 0.02660 0.03169 Eigenvalues --- 0.03211 0.03752 0.04264 0.04519 0.04584 Eigenvalues --- 0.04769 0.04813 0.05028 0.05087 0.05294 Eigenvalues --- 0.05574 0.06164 0.07509 0.07830 0.07871 Eigenvalues --- 0.07963 0.08163 0.08752 0.09239 0.10367 Eigenvalues --- 0.10527 0.12261 0.15961 0.15999 0.16324 Eigenvalues --- 0.18546 0.18667 0.21806 0.24083 0.24805 Eigenvalues --- 0.24997 0.26642 0.27107 0.27718 0.27893 Eigenvalues --- 0.28910 0.29116 0.30062 0.31611 0.31637 Eigenvalues --- 0.31639 0.31641 0.31757 0.31796 0.34243 Eigenvalues --- 0.34392 0.35655 0.39655 0.39869 0.48596 Eigenvalues --- 0.56728 0.80212 0.89902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.50763663D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45366 0.45178 0.06021 0.03434 Iteration 1 RMS(Cart)= 0.00081869 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92674 -0.00008 -0.00039 0.00094 0.00054 2.92728 R2 2.90193 0.00009 -0.00004 0.00014 0.00010 2.90203 R3 2.11904 -0.00002 0.00071 -0.00110 -0.00039 2.11865 R4 2.85590 -0.00009 -0.00026 0.00038 0.00011 2.85602 R5 2.90195 0.00006 -0.00005 0.00012 0.00008 2.90202 R6 2.11897 0.00002 0.00075 -0.00100 -0.00025 2.11872 R7 2.85588 -0.00010 -0.00024 0.00038 0.00014 2.85603 R8 2.90411 0.00013 0.00039 -0.00061 -0.00022 2.90389 R9 2.88426 0.00007 0.00015 -0.00029 -0.00014 2.88412 R10 2.11505 0.00003 0.00003 -0.00003 0.00000 2.11505 R11 2.11505 0.00003 0.00009 -0.00015 -0.00006 2.11499 R12 2.11296 0.00001 0.00007 -0.00019 -0.00012 2.11283 R13 2.83946 0.00009 0.00030 -0.00056 -0.00026 2.83920 R14 2.90415 0.00011 0.00036 -0.00065 -0.00029 2.90386 R15 2.11296 0.00001 0.00007 -0.00019 -0.00012 2.11283 R16 2.83943 0.00012 0.00032 -0.00053 -0.00021 2.83922 R17 2.11505 0.00002 0.00003 -0.00003 -0.00001 2.11504 R18 2.11505 0.00003 0.00009 -0.00015 -0.00006 2.11499 R19 2.06664 0.00003 0.00008 -0.00013 -0.00004 2.06659 R20 2.53952 0.00009 0.00019 -0.00041 -0.00021 2.53930 R21 2.06664 0.00004 0.00008 -0.00012 -0.00004 2.06660 R22 2.30505 -0.00001 -0.00014 0.00036 0.00022 2.30527 R23 2.64208 -0.00008 -0.00006 -0.00005 -0.00011 2.64197 R24 2.30506 -0.00002 -0.00013 0.00034 0.00021 2.30526 R25 2.64206 -0.00009 -0.00007 -0.00001 -0.00008 2.64198 A1 1.91300 0.00000 0.00005 -0.00012 -0.00007 1.91293 A2 1.94277 0.00000 -0.00025 0.00069 0.00044 1.94321 A3 1.81698 -0.00002 -0.00001 0.00000 -0.00001 1.81697 A4 1.91247 0.00001 0.00031 -0.00063 -0.00032 1.91215 A5 1.97921 0.00003 0.00035 -0.00036 -0.00001 1.97920 A6 1.89824 -0.00002 -0.00049 0.00050 0.00001 1.89824 A7 1.91303 0.00004 0.00003 -0.00015 -0.00012 1.91291 A8 1.94277 -0.00002 -0.00025 0.00069 0.00044 1.94321 A9 1.81698 0.00000 -0.00002 -0.00001 -0.00003 1.81696 A10 1.91236 0.00000 0.00040 -0.00053 -0.00013 1.91223 A11 1.97963 -0.00007 0.00008 -0.00076 -0.00068 1.97894 A12 1.89790 0.00006 -0.00027 0.00082 0.00055 1.89845 A13 1.92050 -0.00001 -0.00010 0.00020 0.00011 1.92061 A14 1.91084 0.00002 0.00002 0.00012 0.00014 1.91098 A15 1.90107 0.00001 0.00000 -0.00008 -0.00008 1.90099 A16 1.92720 -0.00001 0.00004 -0.00005 -0.00001 1.92719 A17 1.92478 0.00001 0.00009 -0.00027 -0.00018 1.92460 A18 1.87880 -0.00001 -0.00004 0.00006 0.00002 1.87881 A19 1.85994 -0.00002 0.00013 -0.00002 0.00011 1.86005 A20 1.92655 0.00000 0.00006 -0.00019 -0.00013 1.92642 A21 1.89656 0.00000 0.00001 -0.00020 -0.00019 1.89638 A22 1.94346 0.00000 -0.00009 0.00025 0.00016 1.94362 A23 1.87418 0.00003 0.00008 -0.00006 0.00002 1.87420 A24 1.95941 -0.00002 -0.00017 0.00021 0.00003 1.95944 A25 1.86017 -0.00001 -0.00002 -0.00025 -0.00027 1.85990 A26 1.92653 0.00000 0.00007 -0.00017 -0.00010 1.92643 A27 1.89636 -0.00001 0.00015 0.00000 0.00015 1.89651 A28 1.94350 -0.00001 -0.00012 0.00020 0.00009 1.94359 A29 1.87417 0.00003 0.00007 -0.00005 0.00002 1.87419 A30 1.95937 -0.00001 -0.00014 0.00024 0.00010 1.95947 A31 1.92054 -0.00001 -0.00012 0.00017 0.00004 1.92058 A32 1.92724 -0.00001 0.00001 -0.00009 -0.00008 1.92717 A33 1.92472 0.00001 0.00012 -0.00020 -0.00008 1.92464 A34 1.91091 0.00001 -0.00002 0.00004 0.00002 1.91093 A35 1.90098 0.00001 0.00005 0.00001 0.00006 1.90104 A36 1.87879 -0.00001 -0.00004 0.00007 0.00003 1.87882 A37 2.08886 0.00002 0.00001 0.00001 0.00002 2.08888 A38 1.99450 -0.00002 -0.00012 0.00023 0.00011 1.99461 A39 2.19982 0.00000 0.00011 -0.00025 -0.00014 2.19968 A40 1.99452 -0.00002 -0.00013 0.00021 0.00007 1.99460 A41 2.08885 0.00002 0.00002 0.00002 0.00004 2.08889 A42 2.19980 0.00000 0.00012 -0.00023 -0.00011 2.19968 A43 2.32321 0.00000 0.00022 -0.00011 0.00011 2.32332 A44 1.93842 0.00003 0.00019 -0.00037 -0.00018 1.93823 A45 2.02119 -0.00003 -0.00034 0.00056 0.00022 2.02141 A46 2.32327 0.00001 0.00016 -0.00015 -0.00001 2.32326 A47 1.93845 0.00002 0.00018 -0.00039 -0.00022 1.93823 A48 2.02130 -0.00003 -0.00038 0.00045 0.00006 2.02136 A49 1.91343 -0.00003 -0.00033 0.00075 0.00043 1.91386 D1 -0.00077 -0.00001 0.00054 0.00075 0.00129 0.00051 D2 2.11766 0.00000 0.00089 0.00044 0.00133 2.11899 D3 -2.12387 0.00006 0.00044 0.00173 0.00217 -2.12170 D4 -2.11933 -0.00002 0.00027 0.00118 0.00145 -2.11788 D5 -0.00090 -0.00001 0.00063 0.00087 0.00149 0.00060 D6 2.04076 0.00004 0.00018 0.00216 0.00233 2.04309 D7 2.12182 0.00001 0.00097 0.00026 0.00123 2.12305 D8 -2.04294 0.00002 0.00133 -0.00005 0.00128 -2.04166 D9 -0.00128 0.00008 0.00088 0.00124 0.00212 0.00084 D10 -1.06330 -0.00002 -0.00046 -0.00046 -0.00091 -1.06421 D11 3.10699 0.00000 -0.00034 -0.00045 -0.00079 3.10620 D12 0.95143 0.00001 -0.00031 -0.00065 -0.00096 0.95047 D13 1.07339 0.00000 -0.00053 -0.00009 -0.00062 1.07278 D14 -1.03950 0.00001 -0.00041 -0.00009 -0.00050 -1.04000 D15 3.08812 0.00003 -0.00038 -0.00028 -0.00067 3.08746 D16 -3.08529 -0.00001 -0.00069 -0.00016 -0.00085 -3.08614 D17 1.08500 0.00000 -0.00057 -0.00016 -0.00073 1.08427 D18 -1.07057 0.00002 -0.00054 -0.00035 -0.00089 -1.07146 D19 3.13001 0.00007 0.00258 0.00276 0.00534 3.13535 D20 0.01932 -0.00006 -0.00095 -0.00066 -0.00161 0.01772 D21 -1.07516 0.00007 0.00282 0.00243 0.00525 -1.06992 D22 2.09734 -0.00006 -0.00071 -0.00100 -0.00170 2.09563 D23 1.05727 0.00008 0.00310 0.00173 0.00484 1.06211 D24 -2.05342 -0.00005 -0.00042 -0.00169 -0.00211 -2.05553 D25 1.06439 0.00001 -0.00029 -0.00060 -0.00089 1.06350 D26 -3.10609 0.00001 -0.00029 -0.00042 -0.00071 -3.10680 D27 -0.95033 -0.00001 -0.00046 -0.00042 -0.00088 -0.95120 D28 -1.07225 0.00002 -0.00026 -0.00102 -0.00128 -1.07353 D29 1.04045 0.00001 -0.00026 -0.00084 -0.00109 1.03936 D30 -3.08697 -0.00001 -0.00042 -0.00084 -0.00126 -3.08823 D31 3.08666 -0.00001 -0.00025 -0.00117 -0.00142 3.08524 D32 -1.08382 -0.00001 -0.00025 -0.00099 -0.00124 -1.08506 D33 1.07194 -0.00003 -0.00042 -0.00099 -0.00140 1.07054 D34 -3.13710 0.00009 0.00223 0.00405 0.00628 -3.13081 D35 -0.01709 -0.00007 -0.00058 -0.00150 -0.00208 -0.01917 D36 1.06782 0.00008 0.00217 0.00464 0.00681 1.07463 D37 -2.09536 -0.00008 -0.00064 -0.00092 -0.00156 -2.09692 D38 -1.06450 0.00009 0.00181 0.00523 0.00703 -1.05747 D39 2.05550 -0.00007 -0.00101 -0.00032 -0.00133 2.05417 D40 -1.06864 0.00001 -0.00008 -0.00024 -0.00032 -1.06895 D41 3.11268 0.00002 -0.00018 -0.00014 -0.00032 3.11236 D42 0.96110 0.00001 0.00003 -0.00051 -0.00047 0.96063 D43 1.05248 0.00000 -0.00008 -0.00008 -0.00017 1.05232 D44 -1.04938 0.00001 -0.00018 0.00001 -0.00017 -1.04955 D45 3.08222 0.00000 0.00003 -0.00035 -0.00032 3.08190 D46 3.10265 0.00000 -0.00013 0.00001 -0.00011 3.10254 D47 1.00079 0.00001 -0.00023 0.00011 -0.00011 1.00067 D48 -1.15079 0.00001 -0.00001 -0.00026 -0.00027 -1.15106 D49 -0.00029 0.00000 0.00023 0.00027 0.00050 0.00021 D50 2.11119 0.00000 0.00013 0.00037 0.00050 2.11170 D51 -2.09777 -0.00001 0.00018 0.00027 0.00045 -2.09732 D52 -2.11162 0.00000 0.00025 0.00001 0.00026 -2.11136 D53 -0.00014 0.00000 0.00015 0.00011 0.00027 0.00013 D54 2.07408 -0.00001 0.00019 0.00002 0.00021 2.07429 D55 2.09732 0.00001 0.00023 0.00013 0.00036 2.09768 D56 -2.07438 0.00001 0.00013 0.00023 0.00036 -2.07402 D57 -0.00016 0.00000 0.00017 0.00014 0.00031 0.00015 D58 0.99942 -0.00002 -0.00009 0.00001 -0.00007 0.99935 D59 -2.14809 0.00000 0.00017 -0.00002 0.00014 -2.14795 D60 -1.00605 0.00000 -0.00028 0.00017 -0.00011 -1.00616 D61 2.12963 0.00001 -0.00003 0.00013 0.00010 2.12973 D62 3.13539 -0.00002 -0.00012 -0.00023 -0.00034 3.13505 D63 -0.01212 -0.00001 0.00014 -0.00026 -0.00013 -0.01225 D64 1.06885 -0.00001 -0.00012 0.00004 -0.00007 1.06878 D65 -1.05240 0.00001 -0.00004 0.00003 -0.00002 -1.05242 D66 -3.10255 0.00000 -0.00001 -0.00009 -0.00010 -3.10266 D67 -3.11232 -0.00001 -0.00012 -0.00020 -0.00032 -3.11263 D68 1.04962 0.00000 -0.00004 -0.00022 -0.00026 1.04936 D69 -1.00053 -0.00001 -0.00001 -0.00033 -0.00035 -1.00088 D70 -0.96077 -0.00001 -0.00032 0.00020 -0.00012 -0.96089 D71 -3.08202 0.00000 -0.00024 0.00018 -0.00006 -3.08208 D72 1.15102 0.00000 -0.00021 0.00006 -0.00015 1.15087 D73 2.14787 0.00000 -0.00001 0.00024 0.00022 2.14810 D74 -0.99924 0.00000 -0.00003 -0.00019 -0.00022 -0.99946 D75 -2.12968 0.00000 0.00007 -0.00008 -0.00001 -2.12969 D76 1.00639 0.00001 0.00006 -0.00051 -0.00045 1.00594 D77 0.01209 0.00001 -0.00011 0.00029 0.00018 0.01227 D78 -3.13502 0.00001 -0.00013 -0.00013 -0.00026 -3.13528 D79 -0.00032 0.00000 0.00022 0.00031 0.00053 0.00021 D80 -3.13556 -0.00001 -0.00005 0.00035 0.00030 -3.13526 D81 3.13534 0.00001 0.00020 -0.00014 0.00006 3.13540 D82 0.00011 0.00000 -0.00007 -0.00011 -0.00018 -0.00007 D83 -0.03110 0.00002 0.00063 -0.00029 0.00034 -0.03076 D84 3.13555 -0.00008 -0.00224 -0.00305 -0.00530 3.13025 D85 0.03020 0.00003 -0.00001 0.00116 0.00116 0.03135 D86 -3.12890 -0.00010 -0.00228 -0.00334 -0.00563 -3.13453 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004515 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-2.531374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081636 0.774175 -0.795575 2 6 0 0.081548 -0.774875 -0.795163 3 6 0 -2.373559 -0.762855 -0.599694 4 6 0 -1.087899 -1.289770 0.056658 5 6 0 -1.087313 1.289688 0.056566 6 6 0 -2.373295 0.763354 -0.599584 7 1 0 -2.445685 -1.153269 -1.646146 8 1 0 -3.256329 -1.150511 -0.031314 9 1 0 -2.445419 1.153913 -1.645981 10 1 0 -3.255836 1.151279 -0.031028 11 1 0 -1.077777 2.407042 0.095261 12 1 0 -1.078882 -2.407125 0.095449 13 6 0 -0.995269 0.671844 1.423006 14 1 0 -0.941132 1.315158 2.305709 15 6 0 -0.995725 -0.671896 1.423063 16 1 0 -0.941963 -1.315180 2.305812 17 1 0 -0.004276 1.181842 -1.836431 18 1 0 -0.003792 -1.183105 -1.835887 19 6 0 1.437879 1.142551 -0.239657 20 6 0 1.437294 -1.143089 -0.237909 21 8 0 1.987473 2.209383 -0.020651 22 8 0 1.988075 -2.209862 -0.021633 23 8 0 2.191411 -0.000243 0.044622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549050 0.000000 3 C 2.903241 2.462905 0.000000 4 C 2.520711 1.535683 1.536671 0.000000 5 C 1.535689 2.520734 2.509589 2.579459 0.000000 6 C 2.462765 2.903559 1.526209 2.509625 1.536656 7 H 3.290268 2.693374 1.119235 2.182145 3.272987 8 H 3.928170 3.444704 1.119203 2.174677 3.266026 9 H 2.693213 3.290847 2.184921 3.273137 2.182098 10 H 3.444627 3.928371 2.183048 3.265939 2.174700 11 H 2.191821 3.501640 3.494318 3.697028 1.118064 12 H 3.501627 2.191809 2.205229 1.118064 3.697027 13 C 2.468257 2.858811 2.837139 2.392367 1.502451 14 H 3.310087 3.876792 3.848552 3.444622 2.254032 15 C 2.859052 2.468126 2.449131 1.502440 2.392387 16 H 3.877081 3.309916 3.285802 2.254026 3.444644 17 H 1.121140 2.218185 3.305278 3.296497 2.183584 18 H 2.218218 1.121179 2.705657 2.183665 3.296984 19 C 1.511338 2.413451 4.276361 3.519027 2.546762 20 C 2.413442 1.511344 3.846826 2.546544 3.518347 21 O 2.508495 3.624668 5.309246 4.659181 3.210313 22 O 3.624634 2.508462 4.631612 3.211591 4.659504 23 O 2.399334 2.399336 4.672865 3.523762 3.523364 6 7 8 9 10 6 C 0.000000 7 H 2.184943 0.000000 8 H 2.183016 1.806885 0.000000 9 H 1.119233 2.307182 2.928326 0.000000 10 H 1.119205 2.928462 2.301790 1.806890 0.000000 11 H 2.205195 4.192789 4.173523 2.544150 2.517306 12 H 3.494355 2.544299 2.517225 4.192969 4.173412 13 C 2.449122 3.854145 3.247832 3.428411 2.730244 14 H 3.285774 4.896322 4.111123 4.231398 3.293183 15 C 2.837031 3.428432 2.730313 3.854117 3.247530 16 H 3.848421 4.231473 3.293260 4.896270 4.110748 17 H 2.705027 3.383700 4.390235 2.448720 3.719281 18 H 3.306310 2.449435 3.719750 3.385152 4.391201 19 C 3.846868 4.725577 5.228492 4.130119 4.698358 20 C 4.276204 4.130467 4.698173 4.725923 5.228039 21 O 4.630601 5.796771 6.227878 4.838000 5.349017 22 O 5.309952 4.838766 5.350335 5.797357 6.228640 23 O 4.672753 5.068611 5.568370 5.068570 5.568143 11 12 13 14 15 11 H 0.000000 12 H 4.814167 0.000000 13 C 2.186464 3.354020 0.000000 14 H 2.469204 4.331237 1.093595 0.000000 15 C 3.354050 2.186434 1.343741 2.174955 0.000000 16 H 4.331272 2.469169 2.174961 2.630339 1.093595 17 H 2.526846 4.215165 3.444719 4.248858 3.878610 18 H 4.215676 2.526678 3.878691 4.926738 3.444709 19 C 2.835425 4.364239 2.984330 3.488320 3.461111 20 C 4.363486 2.835499 3.459767 4.262615 2.983359 21 O 3.073802 5.543299 3.653070 3.845558 4.391532 22 O 5.543366 3.075523 4.392215 5.140286 3.654524 23 O 4.060194 4.060847 3.536463 4.081130 3.536814 16 17 18 19 20 16 H 0.000000 17 H 4.926718 0.000000 18 H 4.248680 2.364946 0.000000 19 C 4.264212 2.151986 3.167814 0.000000 20 C 3.487262 3.168391 2.152177 2.285641 0.000000 21 O 5.139706 2.884435 4.332343 1.219897 3.404258 22 O 3.847412 4.332044 2.883276 3.404250 1.219893 23 O 4.081675 3.123575 3.123202 1.398071 1.398075 21 22 23 21 O 0.000000 22 O 4.419245 0.000000 23 O 2.219978 2.219943 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 0.102761 0.774277 -0.751569 2 6 0 0.103005 -0.774772 -0.751083 3 6 0 -2.353768 -0.763276 -0.577778 4 6 0 -1.073970 -1.289882 0.090174 5 6 0 -1.073942 1.289577 0.089964 6 6 0 -2.353836 0.762933 -0.577740 7 1 0 -2.416364 -1.153754 -1.624820 8 1 0 -3.241547 -1.151097 -0.017369 9 1 0 -2.416599 1.153428 -1.624763 10 1 0 -3.241556 1.150693 -0.017190 11 1 0 -1.064997 2.406934 0.128689 12 1 0 -1.065061 -2.407233 0.129098 13 6 0 -0.994099 0.671816 1.457208 14 1 0 -0.948069 1.315182 2.340333 15 6 0 -0.994264 -0.671925 1.457325 16 1 0 -0.948331 -1.315157 2.340554 17 1 0 0.026157 1.181878 -1.793178 18 1 0 0.027148 -1.183068 -1.792516 19 6 0 1.453853 1.142974 -0.183453 20 6 0 1.453747 -1.142666 -0.181600 21 8 0 2.001217 2.209935 0.040453 22 8 0 2.002785 -2.209309 0.039688 23 8 0 2.205036 0.000356 0.107669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073047 0.8808943 0.6587958 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0995702279 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160169453085 A.U. after 10 cycles Convg = 0.9063D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219698 -0.000196662 -0.000009661 2 6 0.000118881 0.000195266 0.000177749 3 6 -0.000128646 -0.000070478 -0.000091066 4 6 0.000067302 -0.000040182 -0.000050023 5 6 0.000109077 0.000049965 -0.000030589 6 6 -0.000133856 0.000058796 -0.000103304 7 1 -0.000011600 -0.000011754 -0.000025491 8 1 -0.000061024 -0.000031848 0.000013923 9 1 -0.000018374 0.000014111 -0.000029274 10 1 -0.000056869 0.000029308 0.000014908 11 1 0.000013888 0.000053531 -0.000001320 12 1 0.000007601 -0.000052824 -0.000006942 13 6 0.000002913 0.000206197 0.000165078 14 1 0.000012855 0.000035989 0.000054204 15 6 0.000030262 -0.000199278 0.000174245 16 1 0.000008745 -0.000034099 0.000054563 17 1 0.000006394 -0.000024730 -0.000110244 18 1 0.000036880 0.000023022 -0.000071726 19 6 -0.000175475 0.000001091 0.000241333 20 6 0.000065558 0.000002662 -0.000365336 21 8 -0.000067352 -0.000275388 -0.000148858 22 8 -0.000151205 0.000262583 0.000077586 23 8 0.000104348 0.000004722 0.000070248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365336 RMS 0.000113347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000297902 RMS 0.000070902 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 11 DE= -3.24D-07 DEPred=-2.53D-06 R= 1.28D-01 Trust test= 1.28D-01 RLast= 1.85D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 0 -1 1 0 0 1 0 Eigenvalues --- 0.00347 0.00574 0.00689 0.01305 0.01643 Eigenvalues --- 0.01748 0.01964 0.02001 0.02548 0.03034 Eigenvalues --- 0.03419 0.03838 0.04485 0.04524 0.04607 Eigenvalues --- 0.04657 0.04839 0.05036 0.05051 0.05279 Eigenvalues --- 0.05679 0.06255 0.07630 0.07803 0.07872 Eigenvalues --- 0.08004 0.08245 0.08752 0.09178 0.10397 Eigenvalues --- 0.10541 0.12252 0.15929 0.15999 0.16342 Eigenvalues --- 0.18023 0.18696 0.21966 0.24777 0.24979 Eigenvalues --- 0.25143 0.26652 0.27102 0.27718 0.27850 Eigenvalues --- 0.28982 0.29728 0.30251 0.31607 0.31637 Eigenvalues --- 0.31639 0.31641 0.31757 0.31964 0.34253 Eigenvalues --- 0.34392 0.37470 0.39744 0.42962 0.49525 Eigenvalues --- 0.57654 0.80213 0.91525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.26874111D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39059 0.32214 0.26396 0.02248 0.00083 Iteration 1 RMS(Cart)= 0.00039890 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92728 -0.00024 -0.00070 0.00009 -0.00061 2.92667 R2 2.90203 0.00012 -0.00008 0.00024 0.00015 2.90219 R3 2.11865 0.00009 0.00034 -0.00007 0.00027 2.11892 R4 2.85602 -0.00015 -0.00029 -0.00004 -0.00033 2.85569 R5 2.90202 0.00014 -0.00007 0.00024 0.00016 2.90218 R6 2.11872 0.00006 0.00027 -0.00010 0.00018 2.11890 R7 2.85603 -0.00015 -0.00030 -0.00004 -0.00034 2.85569 R8 2.90389 0.00022 0.00036 0.00012 0.00049 2.90437 R9 2.88412 0.00013 0.00020 0.00008 0.00028 2.88440 R10 2.11505 0.00003 0.00002 0.00003 0.00005 2.11510 R11 2.11499 0.00007 0.00009 0.00003 0.00013 2.11512 R12 2.11283 0.00005 0.00014 -0.00003 0.00011 2.11295 R13 2.83920 0.00021 0.00034 0.00010 0.00044 2.83964 R14 2.90386 0.00024 0.00039 0.00013 0.00052 2.90437 R15 2.11283 0.00005 0.00014 -0.00003 0.00011 2.11295 R16 2.83922 0.00019 0.00032 0.00010 0.00042 2.83965 R17 2.11504 0.00003 0.00002 0.00004 0.00006 2.11510 R18 2.11499 0.00006 0.00009 0.00003 0.00013 2.11512 R19 2.06659 0.00007 0.00008 0.00004 0.00012 2.06671 R20 2.53930 0.00023 0.00028 0.00003 0.00032 2.53962 R21 2.06660 0.00006 0.00008 0.00004 0.00012 2.06671 R22 2.30527 -0.00030 -0.00024 0.00007 -0.00017 2.30510 R23 2.64197 -0.00010 0.00008 -0.00013 -0.00005 2.64192 R24 2.30526 -0.00028 -0.00023 0.00006 -0.00017 2.30510 R25 2.64198 -0.00010 0.00006 -0.00012 -0.00006 2.64192 A1 1.91293 0.00006 0.00010 -0.00004 0.00006 1.91299 A2 1.94321 -0.00005 -0.00051 0.00015 -0.00036 1.94284 A3 1.81697 -0.00002 0.00002 -0.00004 -0.00002 1.81695 A4 1.91215 0.00001 0.00034 0.00000 0.00034 1.91249 A5 1.97920 -0.00005 0.00015 -0.00024 -0.00009 1.97911 A6 1.89824 0.00004 -0.00014 0.00018 0.00004 1.89828 A7 1.91291 0.00004 0.00012 -0.00004 0.00008 1.91299 A8 1.94321 -0.00003 -0.00051 0.00014 -0.00037 1.94284 A9 1.81696 -0.00003 0.00003 -0.00003 0.00000 1.81695 A10 1.91223 0.00001 0.00027 -0.00001 0.00026 1.91249 A11 1.97894 0.00001 0.00041 -0.00024 0.00018 1.97912 A12 1.89845 -0.00001 -0.00036 0.00018 -0.00018 1.89828 A13 1.92061 -0.00003 -0.00013 -0.00003 -0.00015 1.92045 A14 1.91098 0.00001 -0.00009 0.00009 0.00000 1.91098 A15 1.90099 0.00001 0.00007 0.00005 0.00012 1.90111 A16 1.92719 -0.00001 0.00002 -0.00003 -0.00001 1.92718 A17 1.92460 0.00003 0.00017 -0.00004 0.00012 1.92472 A18 1.87881 -0.00001 -0.00004 -0.00003 -0.00007 1.87874 A19 1.86005 -0.00002 0.00001 -0.00002 -0.00001 1.86004 A20 1.92642 0.00002 0.00006 -0.00015 -0.00009 1.92633 A21 1.89638 -0.00001 0.00008 0.00001 0.00009 1.89647 A22 1.94362 -0.00002 -0.00014 0.00006 -0.00008 1.94354 A23 1.87420 0.00006 0.00006 0.00010 0.00016 1.87435 A24 1.95944 -0.00003 -0.00006 0.00001 -0.00006 1.95939 A25 1.85990 -0.00003 0.00016 -0.00002 0.00014 1.86005 A26 1.92643 0.00002 0.00005 -0.00015 -0.00010 1.92633 A27 1.89651 -0.00001 -0.00005 0.00001 -0.00004 1.89647 A28 1.94359 -0.00001 -0.00011 0.00006 -0.00005 1.94354 A29 1.87419 0.00006 0.00005 0.00010 0.00016 1.87435 A30 1.95947 -0.00003 -0.00009 0.00000 -0.00009 1.95939 A31 1.92058 -0.00003 -0.00010 -0.00003 -0.00013 1.92045 A32 1.92717 -0.00002 0.00005 -0.00003 0.00002 1.92718 A33 1.92464 0.00003 0.00012 -0.00004 0.00008 1.92472 A34 1.91093 0.00002 -0.00003 0.00008 0.00005 1.91098 A35 1.90104 0.00001 0.00001 0.00006 0.00006 1.90110 A36 1.87882 -0.00001 -0.00005 -0.00003 -0.00008 1.87874 A37 2.08888 0.00003 0.00000 0.00008 0.00008 2.08896 A38 1.99461 -0.00005 -0.00015 -0.00002 -0.00017 1.99445 A39 2.19968 0.00002 0.00015 -0.00006 0.00009 2.19976 A40 1.99460 -0.00005 -0.00013 -0.00002 -0.00015 1.99445 A41 2.08889 0.00003 -0.00001 0.00008 0.00007 2.08896 A42 2.19968 0.00002 0.00014 -0.00006 0.00008 2.19976 A43 2.32332 -0.00002 -0.00005 0.00004 -0.00001 2.32332 A44 1.93823 0.00011 0.00024 0.00001 0.00025 1.93849 A45 2.02141 -0.00009 -0.00024 -0.00006 -0.00030 2.02111 A46 2.32326 -0.00002 -0.00001 0.00006 0.00005 2.32331 A47 1.93823 0.00011 0.00026 0.00000 0.00026 1.93849 A48 2.02136 -0.00009 -0.00018 -0.00007 -0.00024 2.02112 A49 1.91386 -0.00018 -0.00054 0.00005 -0.00048 1.91337 D1 0.00051 0.00000 -0.00049 -0.00002 -0.00051 0.00000 D2 2.11899 0.00003 -0.00041 0.00004 -0.00037 2.11861 D3 -2.12170 -0.00002 -0.00106 0.00030 -0.00076 -2.12246 D4 -2.11788 -0.00002 -0.00066 -0.00009 -0.00074 -2.11862 D5 0.00060 0.00001 -0.00057 -0.00003 -0.00060 -0.00001 D6 2.04309 -0.00004 -0.00122 0.00023 -0.00099 2.04210 D7 2.12305 -0.00003 -0.00026 -0.00035 -0.00061 2.12245 D8 -2.04166 -0.00001 -0.00017 -0.00029 -0.00046 -2.04212 D9 0.00084 -0.00005 -0.00082 -0.00003 -0.00085 -0.00001 D10 -1.06421 -0.00002 0.00032 -0.00005 0.00027 -1.06394 D11 3.10620 0.00000 0.00033 -0.00003 0.00030 3.10650 D12 0.95047 0.00004 0.00044 0.00006 0.00050 0.95097 D13 1.07278 -0.00003 -0.00003 0.00010 0.00007 1.07285 D14 -1.04000 -0.00001 -0.00002 0.00013 0.00011 -1.03989 D15 3.08746 0.00002 0.00010 0.00021 0.00031 3.08777 D16 -3.08614 -0.00001 0.00014 0.00017 0.00031 -3.08583 D17 1.08427 0.00001 0.00015 0.00019 0.00034 1.08461 D18 -1.07146 0.00005 0.00026 0.00028 0.00054 -1.07091 D19 3.13535 -0.00007 -0.00185 -0.00051 -0.00237 3.13299 D20 0.01772 0.00003 0.00045 0.00009 0.00055 0.01826 D21 -1.06992 -0.00003 -0.00164 -0.00072 -0.00236 -1.07227 D22 2.09563 0.00007 0.00067 -0.00011 0.00055 2.09618 D23 1.06211 -0.00002 -0.00121 -0.00075 -0.00196 1.06015 D24 -2.05553 0.00007 0.00110 -0.00015 0.00095 -2.05458 D25 1.06350 0.00002 0.00038 0.00008 0.00045 1.06395 D26 -3.10680 0.00000 0.00025 0.00005 0.00030 -3.10650 D27 -0.95120 -0.00004 0.00026 -0.00003 0.00023 -0.95097 D28 -1.07353 0.00002 0.00076 -0.00007 0.00069 -1.07284 D29 1.03936 0.00000 0.00063 -0.00010 0.00053 1.03989 D30 -3.08823 -0.00003 0.00064 -0.00018 0.00047 -3.08776 D31 3.08524 0.00002 0.00074 -0.00013 0.00061 3.08584 D32 -1.08506 0.00000 0.00061 -0.00016 0.00045 -1.08461 D33 1.07054 -0.00004 0.00063 -0.00024 0.00038 1.07092 D34 -3.13081 -0.00003 -0.00264 0.00037 -0.00226 -3.13308 D35 -0.01917 0.00006 0.00097 -0.00004 0.00094 -0.01824 D36 1.07463 -0.00007 -0.00301 0.00057 -0.00245 1.07218 D37 -2.09692 0.00002 0.00059 0.00016 0.00075 -2.09616 D38 -1.05747 -0.00009 -0.00338 0.00061 -0.00277 -1.06024 D39 2.05417 0.00001 0.00023 0.00020 0.00043 2.05460 D40 -1.06895 0.00003 0.00018 -0.00006 0.00012 -1.06883 D41 3.11236 0.00003 0.00018 0.00010 0.00029 3.11265 D42 0.96063 0.00004 0.00031 -0.00001 0.00030 0.96093 D43 1.05232 0.00000 0.00008 -0.00006 0.00001 1.05233 D44 -1.04955 0.00000 0.00008 0.00010 0.00018 -1.04938 D45 3.08190 0.00001 0.00020 -0.00001 0.00019 3.08209 D46 3.10254 0.00000 0.00002 -0.00002 -0.00001 3.10254 D47 1.00067 0.00000 0.00002 0.00014 0.00016 1.00083 D48 -1.15106 0.00001 0.00014 0.00003 0.00017 -1.15088 D49 0.00021 0.00000 -0.00018 -0.00002 -0.00021 0.00001 D50 2.11170 -0.00001 -0.00026 0.00004 -0.00022 2.11148 D51 -2.09732 -0.00002 -0.00021 -0.00005 -0.00025 -2.09758 D52 -2.11136 0.00001 -0.00001 -0.00009 -0.00010 -2.11146 D53 0.00013 0.00000 -0.00008 -0.00003 -0.00011 0.00002 D54 2.07429 0.00000 -0.00003 -0.00012 -0.00015 2.07414 D55 2.09768 0.00002 -0.00008 0.00000 -0.00008 2.09760 D56 -2.07402 0.00001 -0.00015 0.00006 -0.00009 -2.07411 D57 0.00015 0.00000 -0.00010 -0.00003 -0.00013 0.00002 D58 0.99935 -0.00002 0.00000 0.00006 0.00006 0.99941 D59 -2.14795 0.00000 0.00003 0.00009 0.00012 -2.14783 D60 -1.00616 -0.00003 -0.00008 0.00003 -0.00006 -1.00622 D61 2.12973 -0.00001 -0.00005 0.00005 0.00000 2.12973 D62 3.13505 -0.00002 0.00009 -0.00012 -0.00003 3.13502 D63 -0.01225 -0.00001 0.00012 -0.00009 0.00003 -0.01222 D64 1.06878 -0.00003 -0.00005 0.00009 0.00004 1.06882 D65 -1.05242 -0.00001 -0.00003 0.00009 0.00007 -1.05235 D66 -3.10266 0.00000 0.00005 0.00005 0.00010 -3.10256 D67 -3.11263 -0.00003 0.00005 -0.00007 -0.00003 -3.11266 D68 1.04936 -0.00001 0.00007 -0.00007 0.00000 1.04936 D69 -1.00088 0.00000 0.00014 -0.00011 0.00003 -1.00085 D70 -0.96089 -0.00004 -0.00010 0.00004 -0.00006 -0.96095 D71 -3.08208 -0.00001 -0.00008 0.00004 -0.00003 -3.08211 D72 1.15087 -0.00001 -0.00001 0.00001 0.00000 1.15087 D73 2.14810 0.00000 -0.00017 -0.00010 -0.00027 2.14783 D74 -0.99946 0.00003 0.00012 -0.00006 0.00005 -0.99941 D75 -2.12969 0.00000 0.00002 -0.00006 -0.00004 -2.12973 D76 1.00594 0.00003 0.00031 -0.00002 0.00028 1.00622 D77 0.01227 0.00001 -0.00014 0.00009 -0.00005 0.01222 D78 -3.13528 0.00003 0.00014 0.00012 0.00027 -3.13502 D79 0.00021 0.00000 -0.00021 -0.00001 -0.00021 0.00000 D80 -3.13526 -0.00002 -0.00024 -0.00004 -0.00028 -3.13553 D81 3.13540 0.00002 0.00010 0.00003 0.00013 3.13553 D82 -0.00007 0.00000 0.00007 0.00000 0.00007 0.00000 D83 -0.03076 0.00001 0.00016 -0.00012 0.00004 -0.03072 D84 3.13025 0.00009 0.00203 0.00037 0.00240 3.13265 D85 0.03135 -0.00005 -0.00074 0.00010 -0.00064 0.03071 D86 -3.13453 0.00003 0.00219 -0.00023 0.00196 -3.13257 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.393585D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.549 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.5357 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.1211 -DE/DX = 0.0001 ! ! R4 R(1,19) 1.5113 -DE/DX = -0.0002 ! ! R5 R(2,4) 1.5357 -DE/DX = 0.0001 ! ! R6 R(2,18) 1.1212 -DE/DX = 0.0001 ! ! R7 R(2,20) 1.5113 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5367 -DE/DX = 0.0002 ! ! R9 R(3,6) 1.5262 -DE/DX = 0.0001 ! ! R10 R(3,7) 1.1192 -DE/DX = 0.0 ! ! R11 R(3,8) 1.1192 -DE/DX = 0.0001 ! ! R12 R(4,12) 1.1181 -DE/DX = 0.0001 ! ! R13 R(4,15) 1.5024 -DE/DX = 0.0002 ! ! R14 R(5,6) 1.5367 -DE/DX = 0.0002 ! ! R15 R(5,11) 1.1181 -DE/DX = 0.0001 ! ! R16 R(5,13) 1.5025 -DE/DX = 0.0002 ! ! R17 R(6,9) 1.1192 -DE/DX = 0.0 ! ! R18 R(6,10) 1.1192 -DE/DX = 0.0001 ! ! R19 R(13,14) 1.0936 -DE/DX = 0.0001 ! ! R20 R(13,15) 1.3437 -DE/DX = 0.0002 ! ! R21 R(15,16) 1.0936 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.2199 -DE/DX = -0.0003 ! ! R23 R(19,23) 1.3981 -DE/DX = -0.0001 ! ! R24 R(20,22) 1.2199 -DE/DX = -0.0003 ! ! R25 R(20,23) 1.3981 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 109.6028 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 111.3375 -DE/DX = 0.0 ! ! A3 A(2,1,19) 104.1047 -DE/DX = 0.0 ! ! A4 A(5,1,17) 109.5582 -DE/DX = 0.0 ! ! A5 A(5,1,19) 113.3999 -DE/DX = 0.0 ! ! A6 A(17,1,19) 108.7614 -DE/DX = 0.0 ! ! A7 A(1,2,4) 109.6016 -DE/DX = 0.0 ! ! A8 A(1,2,18) 111.3377 -DE/DX = 0.0 ! ! A9 A(1,2,20) 104.1039 -DE/DX = 0.0 ! ! A10 A(4,2,18) 109.5626 -DE/DX = 0.0 ! ! A11 A(4,2,20) 113.385 -DE/DX = 0.0 ! ! A12 A(18,2,20) 108.7734 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.0426 -DE/DX = 0.0 ! ! A14 A(4,3,7) 109.4909 -DE/DX = 0.0 ! ! A15 A(4,3,8) 108.9188 -DE/DX = 0.0 ! ! A16 A(6,3,7) 110.4201 -DE/DX = 0.0 ! ! A17 A(6,3,8) 110.2714 -DE/DX = 0.0 ! ! A18 A(7,3,8) 107.648 -DE/DX = 0.0 ! ! A19 A(2,4,3) 106.5729 -DE/DX = 0.0 ! ! A20 A(2,4,12) 110.3759 -DE/DX = 0.0 ! ! A21 A(2,4,15) 108.6543 -DE/DX = 0.0 ! ! A22 A(3,4,12) 111.361 -DE/DX = 0.0 ! ! A23 A(3,4,15) 107.3835 -DE/DX = 0.0001 ! ! A24 A(12,4,15) 112.2679 -DE/DX = 0.0 ! ! A25 A(1,5,6) 106.5647 -DE/DX = 0.0 ! ! A26 A(1,5,11) 110.3765 -DE/DX = 0.0 ! ! A27 A(1,5,13) 108.6619 -DE/DX = 0.0 ! ! A28 A(6,5,11) 111.3594 -DE/DX = 0.0 ! ! A29 A(6,5,13) 107.3832 -DE/DX = 0.0001 ! ! A30 A(11,5,13) 112.2696 -DE/DX = 0.0 ! ! A31 A(3,6,5) 110.0411 -DE/DX = 0.0 ! ! A32 A(3,6,9) 110.4185 -DE/DX = 0.0 ! ! A33 A(3,6,10) 110.2738 -DE/DX = 0.0 ! ! A34 A(5,6,9) 109.4885 -DE/DX = 0.0 ! ! A35 A(5,6,10) 108.9215 -DE/DX = 0.0 ! ! A36 A(9,6,10) 107.6485 -DE/DX = 0.0 ! ! A37 A(5,13,14) 119.684 -DE/DX = 0.0 ! ! A38 A(5,13,15) 114.2829 -DE/DX = -0.0001 ! ! A39 A(14,13,15) 126.0321 -DE/DX = 0.0 ! ! A40 A(4,15,13) 114.2821 -DE/DX = 0.0 ! ! A41 A(4,15,16) 119.6844 -DE/DX = 0.0 ! ! A42 A(13,15,16) 126.0326 -DE/DX = 0.0 ! ! A43 A(1,19,21) 133.1167 -DE/DX = 0.0 ! ! A44 A(1,19,23) 111.0527 -DE/DX = 0.0001 ! ! A45 A(21,19,23) 115.8182 -DE/DX = -0.0001 ! ! A46 A(2,20,22) 133.1129 -DE/DX = 0.0 ! ! A47 A(2,20,23) 111.0522 -DE/DX = 0.0001 ! ! A48 A(22,20,23) 115.8154 -DE/DX = -0.0001 ! ! A49 A(19,23,20) 109.6558 -DE/DX = -0.0002 ! ! D1 D(5,1,2,4) 0.0293 -DE/DX = 0.0 ! ! D2 D(5,1,2,18) 121.409 -DE/DX = 0.0 ! ! D3 D(5,1,2,20) -121.5647 -DE/DX = 0.0 ! ! D4 D(17,1,2,4) -121.3455 -DE/DX = 0.0 ! ! D5 D(17,1,2,18) 0.0342 -DE/DX = 0.0 ! ! D6 D(17,1,2,20) 117.0605 -DE/DX = 0.0 ! ! D7 D(19,1,2,4) 121.6419 -DE/DX = 0.0 ! ! D8 D(19,1,2,18) -116.9784 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) 0.048 -DE/DX = -0.0001 ! ! D10 D(2,1,5,6) -60.9749 -DE/DX = 0.0 ! ! D11 D(2,1,5,11) 177.9721 -DE/DX = 0.0 ! ! D12 D(2,1,5,13) 54.458 -DE/DX = 0.0 ! ! D13 D(17,1,5,6) 61.4655 -DE/DX = 0.0 ! ! D14 D(17,1,5,11) -59.5875 -DE/DX = 0.0 ! ! D15 D(17,1,5,13) 176.8983 -DE/DX = 0.0 ! ! D16 D(19,1,5,6) -176.8229 -DE/DX = 0.0 ! ! D17 D(19,1,5,11) 62.1241 -DE/DX = 0.0 ! ! D18 D(19,1,5,13) -61.39 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 179.6426 -DE/DX = -0.0001 ! ! D20 D(2,1,19,23) 1.015 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -61.3016 -DE/DX = 0.0 ! ! D22 D(5,1,19,23) 120.0708 -DE/DX = 0.0001 ! ! D23 D(17,1,19,21) 60.8543 -DE/DX = 0.0 ! ! D24 D(17,1,19,23) -117.7733 -DE/DX = 0.0001 ! ! D25 D(1,2,4,3) 60.934 -DE/DX = 0.0 ! ! D26 D(1,2,4,12) -178.0064 -DE/DX = 0.0 ! ! D27 D(1,2,4,15) -54.4998 -DE/DX = 0.0 ! ! D28 D(18,2,4,3) -61.5088 -DE/DX = 0.0 ! ! D29 D(18,2,4,12) 59.5509 -DE/DX = 0.0 ! ! D30 D(18,2,4,15) -176.9425 -DE/DX = 0.0 ! ! D31 D(20,2,4,3) 176.7711 -DE/DX = 0.0 ! ! D32 D(20,2,4,12) -62.1692 -DE/DX = 0.0 ! ! D33 D(20,2,4,15) 61.3374 -DE/DX = 0.0 ! ! D34 D(1,2,20,22) -179.3824 -DE/DX = 0.0 ! ! D35 D(1,2,20,23) -1.0985 -DE/DX = 0.0001 ! ! D36 D(4,2,20,22) 61.5716 -DE/DX = -0.0001 ! ! D37 D(4,2,20,23) -120.1445 -DE/DX = 0.0 ! ! D38 D(18,2,20,22) -60.5886 -DE/DX = -0.0001 ! ! D39 D(18,2,20,23) 117.6953 -DE/DX = 0.0 ! ! D40 D(6,3,4,2) -61.2465 -DE/DX = 0.0 ! ! D41 D(6,3,4,12) 178.3252 -DE/DX = 0.0 ! ! D42 D(6,3,4,15) 55.04 -DE/DX = 0.0 ! ! D43 D(7,3,4,2) 60.2933 -DE/DX = 0.0 ! ! D44 D(7,3,4,12) -60.135 -DE/DX = 0.0 ! ! D45 D(7,3,4,15) 176.5798 -DE/DX = 0.0 ! ! D46 D(8,3,4,2) 177.7626 -DE/DX = 0.0 ! ! D47 D(8,3,4,12) 57.3343 -DE/DX = 0.0 ! ! D48 D(8,3,4,15) -65.9509 -DE/DX = 0.0 ! ! D49 D(4,3,6,5) 0.0123 -DE/DX = 0.0 ! ! D50 D(4,3,6,9) 120.9913 -DE/DX = 0.0 ! ! D51 D(4,3,6,10) -120.1678 -DE/DX = 0.0 ! ! D52 D(7,3,6,5) -120.9718 -DE/DX = 0.0 ! ! D53 D(7,3,6,9) 0.0073 -DE/DX = 0.0 ! ! D54 D(7,3,6,10) 118.8482 -DE/DX = 0.0 ! ! D55 D(8,3,6,5) 120.1884 -DE/DX = 0.0 ! ! D56 D(8,3,6,9) -118.8326 -DE/DX = 0.0 ! ! D57 D(8,3,6,10) 0.0083 -DE/DX = 0.0 ! ! D58 D(2,4,15,13) 57.2583 -DE/DX = 0.0 ! ! D59 D(2,4,15,16) -123.0683 -DE/DX = 0.0 ! ! D60 D(3,4,15,13) -57.6488 -DE/DX = 0.0 ! ! D61 D(3,4,15,16) 122.0246 -DE/DX = 0.0 ! ! D62 D(12,4,15,13) 179.6249 -DE/DX = 0.0 ! ! D63 D(12,4,15,16) -0.7018 -DE/DX = 0.0 ! ! D64 D(1,5,6,3) 61.2363 -DE/DX = 0.0 ! ! D65 D(1,5,6,9) -60.2989 -DE/DX = 0.0 ! ! D66 D(1,5,6,10) -177.769 -DE/DX = 0.0 ! ! D67 D(11,5,6,3) -178.3408 -DE/DX = 0.0 ! ! D68 D(11,5,6,9) 60.1239 -DE/DX = 0.0 ! ! D69 D(11,5,6,10) -57.3462 -DE/DX = 0.0 ! ! D70 D(13,5,6,3) -55.0548 -DE/DX = 0.0 ! ! D71 D(13,5,6,9) -176.5901 -DE/DX = 0.0 ! ! D72 D(13,5,6,10) 65.9399 -DE/DX = 0.0 ! ! D73 D(1,5,13,14) 123.0768 -DE/DX = 0.0 ! ! D74 D(1,5,13,15) -57.2649 -DE/DX = 0.0 ! ! D75 D(6,5,13,14) -122.0221 -DE/DX = 0.0 ! ! D76 D(6,5,13,15) 57.6363 -DE/DX = 0.0 ! ! D77 D(11,5,13,14) 0.7031 -DE/DX = 0.0 ! ! D78 D(11,5,13,15) -179.6386 -DE/DX = 0.0 ! ! D79 D(5,13,15,4) 0.0121 -DE/DX = 0.0 ! ! D80 D(5,13,15,16) -179.6369 -DE/DX = 0.0 ! ! D81 D(14,13,15,4) 179.6451 -DE/DX = 0.0 ! ! D82 D(14,13,15,16) -0.004 -DE/DX = 0.0 ! ! D83 D(1,19,23,20) -1.7626 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.3504 -DE/DX = 0.0001 ! ! D85 D(2,20,23,19) 1.7963 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.5952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081636 0.774175 -0.795575 2 6 0 0.081548 -0.774875 -0.795163 3 6 0 -2.373559 -0.762855 -0.599694 4 6 0 -1.087899 -1.289770 0.056658 5 6 0 -1.087313 1.289688 0.056566 6 6 0 -2.373295 0.763354 -0.599584 7 1 0 -2.445685 -1.153269 -1.646146 8 1 0 -3.256329 -1.150511 -0.031314 9 1 0 -2.445419 1.153913 -1.645981 10 1 0 -3.255836 1.151279 -0.031028 11 1 0 -1.077777 2.407042 0.095261 12 1 0 -1.078882 -2.407125 0.095449 13 6 0 -0.995269 0.671844 1.423006 14 1 0 -0.941132 1.315158 2.305709 15 6 0 -0.995725 -0.671896 1.423063 16 1 0 -0.941963 -1.315180 2.305812 17 1 0 -0.004276 1.181842 -1.836431 18 1 0 -0.003792 -1.183105 -1.835887 19 6 0 1.437879 1.142551 -0.239657 20 6 0 1.437294 -1.143089 -0.237909 21 8 0 1.987473 2.209383 -0.020651 22 8 0 1.988075 -2.209862 -0.021633 23 8 0 2.191411 -0.000243 0.044622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549050 0.000000 3 C 2.903241 2.462905 0.000000 4 C 2.520711 1.535683 1.536671 0.000000 5 C 1.535689 2.520734 2.509589 2.579459 0.000000 6 C 2.462765 2.903559 1.526209 2.509625 1.536656 7 H 3.290268 2.693374 1.119235 2.182145 3.272987 8 H 3.928170 3.444704 1.119203 2.174677 3.266026 9 H 2.693213 3.290847 2.184921 3.273137 2.182098 10 H 3.444627 3.928371 2.183048 3.265939 2.174700 11 H 2.191821 3.501640 3.494318 3.697028 1.118064 12 H 3.501627 2.191809 2.205229 1.118064 3.697027 13 C 2.468257 2.858811 2.837139 2.392367 1.502451 14 H 3.310087 3.876792 3.848552 3.444622 2.254032 15 C 2.859052 2.468126 2.449131 1.502440 2.392387 16 H 3.877081 3.309916 3.285802 2.254026 3.444644 17 H 1.121140 2.218185 3.305278 3.296497 2.183584 18 H 2.218218 1.121179 2.705657 2.183665 3.296984 19 C 1.511338 2.413451 4.276361 3.519027 2.546762 20 C 2.413442 1.511344 3.846826 2.546544 3.518347 21 O 2.508495 3.624668 5.309246 4.659181 3.210313 22 O 3.624634 2.508462 4.631612 3.211591 4.659504 23 O 2.399334 2.399336 4.672865 3.523762 3.523364 6 7 8 9 10 6 C 0.000000 7 H 2.184943 0.000000 8 H 2.183016 1.806885 0.000000 9 H 1.119233 2.307182 2.928326 0.000000 10 H 1.119205 2.928462 2.301790 1.806890 0.000000 11 H 2.205195 4.192789 4.173523 2.544150 2.517306 12 H 3.494355 2.544299 2.517225 4.192969 4.173412 13 C 2.449122 3.854145 3.247832 3.428411 2.730244 14 H 3.285774 4.896322 4.111123 4.231398 3.293183 15 C 2.837031 3.428432 2.730313 3.854117 3.247530 16 H 3.848421 4.231473 3.293260 4.896270 4.110748 17 H 2.705027 3.383700 4.390235 2.448720 3.719281 18 H 3.306310 2.449435 3.719750 3.385152 4.391201 19 C 3.846868 4.725577 5.228492 4.130119 4.698358 20 C 4.276204 4.130467 4.698173 4.725923 5.228039 21 O 4.630601 5.796771 6.227878 4.838000 5.349017 22 O 5.309952 4.838766 5.350335 5.797357 6.228640 23 O 4.672753 5.068611 5.568370 5.068570 5.568143 11 12 13 14 15 11 H 0.000000 12 H 4.814167 0.000000 13 C 2.186464 3.354020 0.000000 14 H 2.469204 4.331237 1.093595 0.000000 15 C 3.354050 2.186434 1.343741 2.174955 0.000000 16 H 4.331272 2.469169 2.174961 2.630339 1.093595 17 H 2.526846 4.215165 3.444719 4.248858 3.878610 18 H 4.215676 2.526678 3.878691 4.926738 3.444709 19 C 2.835425 4.364239 2.984330 3.488320 3.461111 20 C 4.363486 2.835499 3.459767 4.262615 2.983359 21 O 3.073802 5.543299 3.653070 3.845558 4.391532 22 O 5.543366 3.075523 4.392215 5.140286 3.654524 23 O 4.060194 4.060847 3.536463 4.081130 3.536814 16 17 18 19 20 16 H 0.000000 17 H 4.926718 0.000000 18 H 4.248680 2.364946 0.000000 19 C 4.264212 2.151986 3.167814 0.000000 20 C 3.487262 3.168391 2.152177 2.285641 0.000000 21 O 5.139706 2.884435 4.332343 1.219897 3.404258 22 O 3.847412 4.332044 2.883276 3.404250 1.219893 23 O 4.081675 3.123575 3.123202 1.398071 1.398075 21 22 23 21 O 0.000000 22 O 4.419245 0.000000 23 O 2.219978 2.219943 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 0.102761 0.774277 -0.751569 2 6 0 0.103005 -0.774772 -0.751083 3 6 0 -2.353768 -0.763276 -0.577778 4 6 0 -1.073970 -1.289882 0.090174 5 6 0 -1.073942 1.289577 0.089964 6 6 0 -2.353836 0.762933 -0.577740 7 1 0 -2.416364 -1.153754 -1.624820 8 1 0 -3.241547 -1.151097 -0.017369 9 1 0 -2.416599 1.153428 -1.624763 10 1 0 -3.241556 1.150693 -0.017190 11 1 0 -1.064997 2.406934 0.128689 12 1 0 -1.065061 -2.407233 0.129098 13 6 0 -0.994099 0.671816 1.457208 14 1 0 -0.948069 1.315182 2.340333 15 6 0 -0.994264 -0.671925 1.457325 16 1 0 -0.948331 -1.315157 2.340554 17 1 0 0.026157 1.181878 -1.793178 18 1 0 0.027148 -1.183068 -1.792516 19 6 0 1.453853 1.142974 -0.183453 20 6 0 1.453747 -1.142666 -0.181600 21 8 0 2.001217 2.209935 0.040453 22 8 0 2.002785 -2.209309 0.039688 23 8 0 2.205036 0.000356 0.107669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073047 0.8808943 0.6587958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59077 -1.48414 -1.45142 -1.37189 -1.21476 Alpha occ. eigenvalues -- -1.21142 -1.18024 -0.97688 -0.89920 -0.86083 Alpha occ. eigenvalues -- -0.84866 -0.79903 -0.69274 -0.68465 -0.66534 Alpha occ. eigenvalues -- -0.64923 -0.62802 -0.60253 -0.58588 -0.56477 Alpha occ. eigenvalues -- -0.55563 -0.54858 -0.53324 -0.51263 -0.51241 Alpha occ. eigenvalues -- -0.51030 -0.48052 -0.46137 -0.45790 -0.44361 Alpha occ. eigenvalues -- -0.42680 -0.42467 -0.42098 -0.38711 Alpha virt. eigenvalues -- 0.01074 0.01957 0.03642 0.05668 0.07828 Alpha virt. eigenvalues -- 0.09012 0.09329 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12372 0.12458 0.12555 0.12976 0.13515 Alpha virt. eigenvalues -- 0.13812 0.14448 0.14624 0.15557 0.15689 Alpha virt. eigenvalues -- 0.16057 0.16387 0.16520 0.18182 0.18998 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137559 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156005 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067402 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067355 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913099 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902595 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902584 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876634 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876654 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.167197 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849104 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.167256 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859831 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859749 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692865 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692827 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254963 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254983 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245576 Mulliken atomic charges: 1 1 C -0.137559 2 C -0.137542 3 C -0.156005 4 C -0.067402 5 C -0.067355 6 C -0.156004 7 H 0.086901 8 H 0.097405 9 H 0.086899 10 H 0.097416 11 H 0.123366 12 H 0.123346 13 C -0.167197 14 H 0.150896 15 C -0.167256 16 H 0.150885 17 H 0.140169 18 H 0.140251 19 C 0.307135 20 C 0.307173 21 O -0.254963 22 O -0.254983 23 O -0.245576 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002611 2 C 0.002709 3 C 0.028301 4 C 0.055943 5 C 0.056012 6 C 0.028311 13 C -0.016302 15 C -0.016371 19 C 0.307135 20 C 0.307173 21 O -0.254963 22 O -0.254983 23 O -0.245576 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2983 Y= -0.0010 Z= -1.7627 Tot= 5.5838 N-N= 4.730995702279D+02 E-N=-8.478826943981D+02 KE=-4.736045200319D+01 1|1|UNPC-CHWS-LAP79|FOpt|RAM1|ZDO|C10H10O3|RR1210|01-Nov-2012|0||# opt am1 geom=connectivity||endo opt1||0,1|C,0.0816356117,0.7741747438,-0. 7955746514|C,0.0815479918,-0.7748747832,-0.7951625098|C,-2.3735589739, -0.7628547373,-0.5996937078|C,-1.0878991184,-1.2897704063,0.0566580934 |C,-1.0873132592,1.2896884027,0.0565664605|C,-2.3732950662,0.763354185 2,-0.5995844693|H,-2.4456850546,-1.1532689299,-1.6461460416|H,-3.25632 86626,-1.1505111078,-0.0313137115|H,-2.4454191728,1.1539128334,-1.6459 805202|H,-3.2558358602,1.1512789363,-0.0310282502|H,-1.0777768793,2.40 7041954,0.0952606067|H,-1.0788816627,-2.4071250072,0.0954487543|C,-0.9 952692611,0.671844158,1.4230056662|H,-0.9411320528,1.3151579589,2.3057 093799|C,-0.9957252685,-0.6718964784,1.4230627135|H,-0.9419631366,-1.3 151804324,2.3058117623|H,-0.0042760627,1.1818416389,-1.8364308573|H,-0 .0037922775,-1.1831045168,-1.8358870891|C,1.4378794783,1.1425512035,-0 .2396568678|C,1.437294073,-1.1430890687,-0.2379092911|O,1.9874728743,2 .2093834266,-0.0206506088|O,1.9880750285,-2.2098615402,-0.0216333551|O ,2.1914107415,-0.000243113,0.0446216243||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-0.1601695|RMSD=9.063e-009|RMSF=1.133e-004|Dipole=-2.0906815, 0.0000907,-0.6746633|PG=C01 [X(C10H10O3)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 15:34:26 2012.