Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65258/Gau-15093.inp -scrdir=/home/scan-user-1/run/65258/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15094. 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: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861492.cx1b/rwf ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.42321 1.13965 -0.20475 C -0.12966 0.76347 -0.87773 C -0.13102 -0.76184 -0.88266 C -1.41953 -1.14566 -0.21071 O -2.14354 -0.00477 0.15963 H -0.06459 1.21026 -1.89653 H -0.04844 -1.21044 -1.89723 O -1.94277 -2.2144 0.05884 O -1.95055 2.20588 0.06649 C 2.35995 -0.67067 -0.6516 C 1.18534 -1.30538 0.00776 C 1.16391 1.30295 -0.01224 C 2.3502 0.67451 -0.66217 H 1.16215 2.41554 -0.04738 H 3.12564 1.3101 -1.10093 H 3.14485 -1.30102 -1.08142 H 1.1783 -2.41621 -0.02654 C 1.01932 -0.75619 1.41612 H 1.8574 -1.13489 2.05639 H 0.06224 -1.14222 1.85566 C 1.01665 0.76907 1.4069 H 1.86162 1.15846 2.03123 H 0.06392 1.15726 1.85351 The following ModRedundant input section has been read: B 3 11 D B 2 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 estimate D2E/DX2 ! ! R2 R(1,5) 1.4005 estimate D2E/DX2 ! ! R3 R(1,9) 1.22 estimate D2E/DX2 ! ! R4 R(2,3) 1.5253 estimate D2E/DX2 ! ! R5 R(2,6) 1.1144 estimate D2E/DX2 ! ! R6 R(2,12) 1.6473 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.503 estimate D2E/DX2 ! ! R8 R(3,7) 1.1124 estimate D2E/DX2 ! ! R9 R(3,11) 1.6796 calc D2E/DXDY, step= 0.0026 ! ! R10 R(4,5) 1.4011 estimate D2E/DX2 ! ! R11 R(4,8) 1.2201 estimate D2E/DX2 ! ! R12 R(10,11) 1.4891 estimate D2E/DX2 ! ! R13 R(10,13) 1.3453 estimate D2E/DX2 ! ! R14 R(10,16) 1.0946 estimate D2E/DX2 ! ! R15 R(11,17) 1.1114 estimate D2E/DX2 ! ! R16 R(11,18) 1.5207 estimate D2E/DX2 ! ! R17 R(12,13) 1.4915 estimate D2E/DX2 ! ! R18 R(12,14) 1.1131 estimate D2E/DX2 ! ! R19 R(12,21) 1.5234 estimate D2E/DX2 ! ! R20 R(13,15) 1.0944 estimate D2E/DX2 ! ! R21 R(18,19) 1.1206 estimate D2E/DX2 ! ! R22 R(18,20) 1.1217 estimate D2E/DX2 ! ! R23 R(18,21) 1.5253 estimate D2E/DX2 ! ! R24 R(21,22) 1.1204 estimate D2E/DX2 ! ! R25 R(21,23) 1.1215 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.7298 estimate D2E/DX2 ! ! A2 A(2,1,9) 133.5476 estimate D2E/DX2 ! ! A3 A(5,1,9) 115.7204 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.5065 estimate D2E/DX2 ! ! A5 A(1,2,6) 111.0133 estimate D2E/DX2 ! ! A6 A(1,2,12) 110.9735 estimate D2E/DX2 ! ! A7 A(3,2,6) 113.4552 estimate D2E/DX2 ! ! A8 A(3,2,12) 109.2626 estimate D2E/DX2 ! ! A9 A(6,2,12) 107.649 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.7547 estimate D2E/DX2 ! ! A11 A(2,3,7) 113.9638 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.7354 estimate D2E/DX2 ! ! A13 A(4,3,7) 111.6174 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.6238 estimate D2E/DX2 ! ! A15 A(7,3,11) 107.1472 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.6847 estimate D2E/DX2 ! ! A17 A(3,4,8) 133.6376 estimate D2E/DX2 ! ! A18 A(5,4,8) 115.6763 estimate D2E/DX2 ! ! A19 A(1,5,4) 109.3208 estimate D2E/DX2 ! ! A20 A(11,10,13) 115.0867 estimate D2E/DX2 ! ! A21 A(11,10,16) 119.6067 estimate D2E/DX2 ! ! A22 A(13,10,16) 125.3066 estimate D2E/DX2 ! ! A23 A(3,11,10) 104.214 estimate D2E/DX2 ! ! A24 A(3,11,17) 107.5852 estimate D2E/DX2 ! ! A25 A(3,11,18) 106.7701 estimate D2E/DX2 ! ! A26 A(10,11,17) 114.669 estimate D2E/DX2 ! ! A27 A(10,11,18) 110.0147 estimate D2E/DX2 ! ! A28 A(17,11,18) 112.8821 estimate D2E/DX2 ! ! A29 A(2,12,13) 104.9305 estimate D2E/DX2 ! ! A30 A(2,12,14) 108.0296 estimate D2E/DX2 ! ! A31 A(2,12,21) 107.3842 estimate D2E/DX2 ! ! A32 A(13,12,14) 114.1189 estimate D2E/DX2 ! ! A33 A(13,12,21) 109.5821 estimate D2E/DX2 ! ! A34 A(14,12,21) 112.3051 estimate D2E/DX2 ! ! A35 A(10,13,12) 115.0656 estimate D2E/DX2 ! ! A36 A(10,13,15) 125.3614 estimate D2E/DX2 ! ! A37 A(12,13,15) 119.573 estimate D2E/DX2 ! ! A38 A(11,18,19) 108.9931 estimate D2E/DX2 ! ! A39 A(11,18,20) 109.3755 estimate D2E/DX2 ! ! A40 A(11,18,21) 110.8372 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.3336 estimate D2E/DX2 ! ! A42 A(19,18,21) 110.0418 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.1827 estimate D2E/DX2 ! ! A44 A(12,21,18) 110.8494 estimate D2E/DX2 ! ! A45 A(12,21,22) 108.9295 estimate D2E/DX2 ! ! A46 A(12,21,23) 109.3773 estimate D2E/DX2 ! ! A47 A(18,21,22) 110.0495 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.1935 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.3642 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.2089 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 122.4624 estimate D2E/DX2 ! ! D3 D(5,1,2,12) -117.8625 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -179.6263 estimate D2E/DX2 ! ! D5 D(9,1,2,6) -56.955 estimate D2E/DX2 ! ! D6 D(9,1,2,12) 62.7201 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.5181 estimate D2E/DX2 ! ! D8 D(9,1,5,4) -179.9506 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1535 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 122.1202 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -118.4444 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -121.219 estimate D2E/DX2 ! ! D13 D(6,2,3,7) 1.0547 estimate D2E/DX2 ! ! D14 D(6,2,3,11) 120.4901 estimate D2E/DX2 ! ! D15 D(12,2,3,4) 118.6672 estimate D2E/DX2 ! ! D16 D(12,2,3,7) -119.0591 estimate D2E/DX2 ! ! D17 D(12,2,3,11) 0.3763 estimate D2E/DX2 ! ! D18 D(1,2,12,13) 170.9459 estimate D2E/DX2 ! ! D19 D(1,2,12,14) -66.9445 estimate D2E/DX2 ! ! D20 D(1,2,12,21) 54.3976 estimate D2E/DX2 ! ! D21 D(3,2,12,13) 56.229 estimate D2E/DX2 ! ! D22 D(3,2,12,14) 178.3387 estimate D2E/DX2 ! ! D23 D(3,2,12,21) -60.3193 estimate D2E/DX2 ! ! D24 D(6,2,12,13) -67.3887 estimate D2E/DX2 ! ! D25 D(6,2,12,14) 54.721 estimate D2E/DX2 ! ! D26 D(6,2,12,21) 176.063 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.4741 estimate D2E/DX2 ! ! D28 D(2,3,4,8) -179.9962 estimate D2E/DX2 ! ! D29 D(7,3,4,5) -123.316 estimate D2E/DX2 ! ! D30 D(7,3,4,8) 56.2137 estimate D2E/DX2 ! ! D31 D(11,3,4,5) 117.4756 estimate D2E/DX2 ! ! D32 D(11,3,4,8) -62.9948 estimate D2E/DX2 ! ! D33 D(2,3,11,10) -56.6723 estimate D2E/DX2 ! ! D34 D(2,3,11,17) -178.8091 estimate D2E/DX2 ! ! D35 D(2,3,11,18) 59.7564 estimate D2E/DX2 ! ! D36 D(4,3,11,10) -171.1912 estimate D2E/DX2 ! ! D37 D(4,3,11,17) 66.6719 estimate D2E/DX2 ! ! D38 D(4,3,11,18) -54.7625 estimate D2E/DX2 ! ! D39 D(7,3,11,10) 66.9341 estimate D2E/DX2 ! ! D40 D(7,3,11,17) -55.2028 estimate D2E/DX2 ! ! D41 D(7,3,11,18) -176.6372 estimate D2E/DX2 ! ! D42 D(3,4,5,1) -0.6239 estimate D2E/DX2 ! ! D43 D(8,4,5,1) 179.7538 estimate D2E/DX2 ! ! D44 D(13,10,11,3) 60.1072 estimate D2E/DX2 ! ! D45 D(13,10,11,17) 177.4495 estimate D2E/DX2 ! ! D46 D(13,10,11,18) -54.0375 estimate D2E/DX2 ! ! D47 D(16,10,11,3) -119.8004 estimate D2E/DX2 ! ! D48 D(16,10,11,17) -2.4582 estimate D2E/DX2 ! ! D49 D(16,10,11,18) 126.0548 estimate D2E/DX2 ! ! D50 D(11,10,13,12) -0.0334 estimate D2E/DX2 ! ! D51 D(11,10,13,15) -179.9492 estimate D2E/DX2 ! ! D52 D(16,10,13,12) 179.8682 estimate D2E/DX2 ! ! D53 D(16,10,13,15) -0.0476 estimate D2E/DX2 ! ! D54 D(3,11,18,19) 177.5278 estimate D2E/DX2 ! ! D55 D(3,11,18,20) 60.4597 estimate D2E/DX2 ! ! D56 D(3,11,18,21) -61.2202 estimate D2E/DX2 ! ! D57 D(10,11,18,19) -69.9708 estimate D2E/DX2 ! ! D58 D(10,11,18,20) 172.961 estimate D2E/DX2 ! ! D59 D(10,11,18,21) 51.2812 estimate D2E/DX2 ! ! D60 D(17,11,18,19) 59.5144 estimate D2E/DX2 ! ! D61 D(17,11,18,20) -57.5537 estimate D2E/DX2 ! ! D62 D(17,11,18,21) -179.2335 estimate D2E/DX2 ! ! D63 D(2,12,13,10) -60.8132 estimate D2E/DX2 ! ! D64 D(2,12,13,15) 119.1079 estimate D2E/DX2 ! ! D65 D(14,12,13,10) -178.87 estimate D2E/DX2 ! ! D66 D(14,12,13,15) 1.051 estimate D2E/DX2 ! ! D67 D(21,12,13,10) 54.2144 estimate D2E/DX2 ! ! D68 D(21,12,13,15) -125.8645 estimate D2E/DX2 ! ! D69 D(2,12,21,18) 61.2265 estimate D2E/DX2 ! ! D70 D(2,12,21,22) -177.5457 estimate D2E/DX2 ! ! D71 D(2,12,21,23) -60.476 estimate D2E/DX2 ! ! D72 D(13,12,21,18) -52.222 estimate D2E/DX2 ! ! D73 D(13,12,21,22) 69.0058 estimate D2E/DX2 ! ! D74 D(13,12,21,23) -173.9245 estimate D2E/DX2 ! ! D75 D(14,12,21,18) 179.8459 estimate D2E/DX2 ! ! D76 D(14,12,21,22) -58.9264 estimate D2E/DX2 ! ! D77 D(14,12,21,23) 58.1433 estimate D2E/DX2 ! ! D78 D(11,18,21,12) 0.6938 estimate D2E/DX2 ! ! D79 D(11,18,21,22) -119.8716 estimate D2E/DX2 ! ! D80 D(11,18,21,23) 121.9165 estimate D2E/DX2 ! ! D81 D(19,18,21,12) 121.3258 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 0.7604 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -117.4515 estimate D2E/DX2 ! ! D84 D(20,18,21,12) -120.5113 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 118.9234 estimate D2E/DX2 ! ! D86 D(20,18,21,23) 0.7114 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423205 1.139651 -0.204746 2 6 0 -0.129665 0.763467 -0.877730 3 6 0 -0.131020 -0.761837 -0.882662 4 6 0 -1.419534 -1.145662 -0.210709 5 8 0 -2.143536 -0.004765 0.159634 6 1 0 -0.064586 1.210258 -1.896526 7 1 0 -0.048441 -1.210440 -1.897232 8 8 0 -1.942765 -2.214399 0.058843 9 8 0 -1.950548 2.205876 0.066486 10 6 0 2.359949 -0.670668 -0.651596 11 6 0 1.185344 -1.305379 0.007755 12 6 0 1.163908 1.302948 -0.012240 13 6 0 2.350200 0.674510 -0.662169 14 1 0 1.162146 2.415538 -0.047384 15 1 0 3.125639 1.310103 -1.100931 16 1 0 3.144849 -1.301023 -1.081418 17 1 0 1.178297 -2.416206 -0.026539 18 6 0 1.019325 -0.756192 1.416121 19 1 0 1.857398 -1.134889 2.056386 20 1 0 0.062243 -1.142224 1.855659 21 6 0 1.016651 0.769074 1.406898 22 1 0 1.861615 1.158460 2.031233 23 1 0 0.063924 1.157258 1.853513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505878 0.000000 3 C 2.396866 1.525312 0.000000 4 C 2.285323 2.398635 1.503033 0.000000 5 O 1.400478 2.392067 2.389510 1.401063 0.000000 6 H 2.170933 1.114363 2.218444 3.198159 3.166403 7 H 3.205840 2.223126 1.112392 2.174500 3.173920 8 O 3.404272 3.610012 2.505751 1.220094 2.221024 9 O 1.220038 2.507530 3.608169 3.404646 2.221003 10 C 4.217723 2.882022 2.503324 3.834643 4.624165 11 C 3.581600 2.606425 1.679612 2.618898 3.577165 12 C 2.599400 1.647253 2.588013 3.565004 3.560737 13 C 3.829384 2.490805 2.875441 4.210432 4.618489 14 H 2.887334 2.255569 3.530677 4.401578 4.102227 15 H 4.639417 3.308418 3.866058 5.242315 5.575133 16 H 5.252862 3.876344 3.325890 4.649286 5.584578 17 H 4.409500 3.541978 2.276883 2.897745 4.109049 18 C 3.491044 2.981827 2.570551 2.957414 3.485268 19 H 4.587876 4.020100 3.568049 3.984735 4.569718 20 H 3.414495 3.337648 2.771362 2.542745 3.005957 21 C 2.947477 2.556089 2.983776 3.495405 3.484434 22 H 3.973664 3.547292 4.018572 4.593607 4.571348 23 H 2.539349 2.766267 3.347772 3.430028 3.015361 6 7 8 9 10 6 H 0.000000 7 H 2.420751 0.000000 8 O 4.367986 2.902176 0.000000 9 O 2.898538 4.375547 4.420288 0.000000 10 C 3.311511 2.764652 4.626141 5.231685 0.000000 11 C 3.393677 2.271611 3.257913 4.708097 1.489059 12 C 2.251294 3.367507 4.693422 3.243658 2.394671 13 C 2.764391 3.291185 5.224481 4.623035 1.345255 14 H 2.525253 4.246784 5.575669 3.121825 3.365186 15 H 3.289450 4.130619 6.281394 5.285163 2.170631 16 H 4.155888 3.297098 5.293228 6.291192 1.094606 17 H 4.265308 2.541309 3.128745 5.582290 2.198613 18 C 4.001928 3.510666 3.569671 4.406303 2.465775 19 H 4.981893 4.389650 4.426823 5.442505 2.793068 20 H 4.430480 3.755142 2.897959 4.296771 3.433387 21 C 3.503759 3.996269 4.413220 3.558844 2.848632 22 H 4.374955 4.969189 5.453422 4.414737 3.285061 23 H 3.752615 4.436970 4.314593 2.889837 3.858577 11 12 13 14 15 11 C 0.000000 12 C 2.608491 0.000000 13 C 2.392832 1.491519 0.000000 14 H 3.721398 1.113146 2.195589 0.000000 15 H 3.440156 2.243588 1.094439 2.487418 0.000000 16 H 2.241869 3.442083 2.170246 4.337415 2.611270 17 H 1.111379 3.719209 3.365993 4.831816 4.339567 18 C 1.520744 2.510215 2.852618 3.496015 3.878362 19 H 2.162778 3.271574 3.302623 4.185064 4.189878 20 H 2.168577 3.268269 3.856777 4.181989 4.913220 21 C 2.507870 1.523371 2.463398 2.201578 3.321106 22 H 3.259188 2.164129 2.779809 2.527875 3.381007 23 H 3.275513 2.170766 3.433476 2.530370 4.257487 16 17 18 19 20 16 H 0.000000 17 H 2.494740 0.000000 18 C 3.324514 2.205036 0.000000 19 H 3.395725 2.538016 1.120587 0.000000 20 H 4.260763 2.532050 1.121704 1.806357 0.000000 21 C 3.873789 3.496695 1.525297 2.180314 2.182966 22 H 4.169454 4.180860 2.180300 2.293491 2.926041 23 H 4.914170 4.188802 2.182978 2.917472 2.299483 21 22 23 21 C 0.000000 22 H 1.120438 0.000000 23 H 1.121535 1.806455 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423205 -1.139651 -0.204746 2 6 0 0.129665 -0.763467 -0.877730 3 6 0 0.131020 0.761837 -0.882662 4 6 0 1.419534 1.145662 -0.210709 5 8 0 2.143536 0.004765 0.159634 6 1 0 0.064586 -1.210258 -1.896526 7 1 0 0.048441 1.210440 -1.897232 8 8 0 1.942765 2.214399 0.058843 9 8 0 1.950548 -2.205876 0.066486 10 6 0 -2.359949 0.670668 -0.651596 11 6 0 -1.185344 1.305379 0.007755 12 6 0 -1.163908 -1.302948 -0.012240 13 6 0 -2.350200 -0.674510 -0.662169 14 1 0 -1.162146 -2.415538 -0.047384 15 1 0 -3.125639 -1.310103 -1.100931 16 1 0 -3.144849 1.301023 -1.081418 17 1 0 -1.178297 2.416206 -0.026539 18 6 0 -1.019325 0.756192 1.416121 19 1 0 -1.857398 1.134889 2.056386 20 1 0 -0.062243 1.142224 1.855659 21 6 0 -1.016651 -0.769074 1.406898 22 1 0 -1.861615 -1.158460 2.031233 23 1 0 -0.063924 -1.157258 1.853513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827222 0.8916898 0.6701746 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 473.6842501295 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=899367. SCF Done: E(RAM1) = -0.145219610264 A.U. after 15 cycles Convg = 0.2991D-08 -V/T = 0.9969 ********************************************************************** 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 -- -1.57699 -1.47354 -1.45118 -1.37198 -1.21607 Alpha occ. eigenvalues -- -1.19144 -1.18311 -0.97545 -0.89356 -0.86923 Alpha occ. eigenvalues -- -0.84195 -0.79685 -0.68594 -0.67286 -0.66428 Alpha occ. eigenvalues -- -0.65945 -0.63091 -0.59592 -0.58507 -0.56463 Alpha occ. eigenvalues -- -0.55280 -0.54676 -0.53579 -0.51908 -0.51273 Alpha occ. eigenvalues -- -0.50096 -0.48343 -0.45848 -0.44751 -0.44422 Alpha occ. eigenvalues -- -0.43215 -0.42828 -0.41389 -0.38641 Alpha virt. eigenvalues -- 0.00280 0.02028 0.03263 0.05866 0.08039 Alpha virt. eigenvalues -- 0.08332 0.09886 0.10041 0.10975 0.11472 Alpha virt. eigenvalues -- 0.12313 0.12488 0.12941 0.13074 0.13469 Alpha virt. eigenvalues -- 0.13562 0.14534 0.15029 0.15666 0.15923 Alpha virt. eigenvalues -- 0.16052 0.16504 0.16623 0.17949 0.18933 Alpha virt. eigenvalues -- 0.19283 0.22147 0.22566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.693213 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.692099 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.253173 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854348 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257011 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.256956 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163059 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.049581 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053700 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.161743 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877301 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855825 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855840 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876560 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164535 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901225 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900591 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164283 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901481 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900680 Mulliken atomic charges: 1 1 C 0.306787 2 C -0.151799 3 C -0.159515 4 C 0.307901 5 O -0.253173 6 H 0.144519 7 H 0.145652 8 O -0.257011 9 O -0.256956 10 C -0.163059 11 C -0.049581 12 C -0.053700 13 C -0.161743 14 H 0.122699 15 H 0.144175 16 H 0.144160 17 H 0.123440 18 C -0.164535 19 H 0.098775 20 H 0.099409 21 C -0.164283 22 H 0.098519 23 H 0.099320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306787 2 C -0.007280 3 C -0.013863 4 C 0.307901 5 O -0.253173 8 O -0.257011 9 O -0.256956 10 C -0.018899 11 C 0.073859 12 C 0.068999 13 C -0.017568 18 C 0.033648 21 C 0.033555 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1136 Y= -0.0058 Z= -1.6843 Tot= 5.3839 N-N= 4.736842501295D+02 E-N=-8.492223987717D+02 KE=-4.731076681384D+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 -0.000022101 -0.000013703 -0.000013721 2 6 0.037716757 0.015724423 0.025236154 3 6 0.043511118 -0.017956190 0.029431696 4 6 0.000004851 -0.000011466 0.000000555 5 8 -0.000000574 0.000010578 0.000005635 6 1 0.000001682 0.000000618 -0.000000729 7 1 0.000001670 -0.000003456 -0.000001962 8 8 -0.000007824 -0.000003372 0.000002255 9 8 0.000010632 0.000009209 0.000008038 10 6 0.000002602 0.000002357 -0.000001686 11 6 -0.043509332 0.017967340 -0.029432282 12 6 -0.037711547 -0.015724079 -0.025247935 13 6 -0.000001370 -0.000001742 0.000003931 14 1 -0.000000195 -0.000001326 0.000004820 15 1 -0.000001157 -0.000001456 -0.000000543 16 1 -0.000001435 -0.000000511 0.000000652 17 1 0.000000164 -0.000001092 -0.000001438 18 6 -0.000001718 0.000027669 -0.000004623 19 1 -0.000002726 -0.000003381 0.000004193 20 1 0.000003527 -0.000009094 -0.000003639 21 6 0.000021515 -0.000017079 0.000006281 22 1 -0.000008526 0.000003073 0.000005218 23 1 -0.000006015 0.000002680 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.043511118 RMS 0.012497859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052884737 RMS 0.005706209 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059134 RMS(Int)= 0.00015074 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422226 1.139862 -0.204141 2 6 0 -0.128678 0.763639 -0.877148 3 6 0 -0.130577 -0.761794 -0.882424 4 6 0 -1.419145 -1.145474 -0.210550 5 8 0 -2.142834 -0.004471 0.160011 6 1 0 -0.063448 1.210529 -1.895892 7 1 0 -0.048102 -1.210241 -1.897072 8 8 0 -1.942619 -2.214140 0.058817 9 8 0 -1.949422 2.206128 0.067213 10 6 0 2.359832 -0.670763 -0.651713 11 6 0 1.185458 -1.305501 0.007811 12 6 0 1.163012 1.302546 -0.012791 13 6 0 2.349608 0.674346 -0.662487 14 1 0 1.160946 2.415130 -0.048123 15 1 0 3.124860 1.310126 -1.101309 16 1 0 3.144862 -1.300987 -1.081488 17 1 0 1.178608 -2.416334 -0.026359 18 6 0 1.019075 -0.756313 1.416053 19 1 0 1.857143 -1.134820 2.056436 20 1 0 0.062022 -1.142429 1.855580 21 6 0 1.015947 0.768887 1.406481 22 1 0 1.860771 1.158598 2.030804 23 1 0 0.063091 1.156936 1.852938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505904 0.000000 3 C 2.396815 1.525443 0.000000 4 C 2.285347 2.398826 1.503008 0.000000 5 O 1.400493 2.392178 2.389433 1.401046 0.000000 6 H 2.171012 1.114363 2.218486 3.198287 3.166513 7 H 3.205809 2.223272 1.112392 2.174468 3.173859 8 O 3.404303 3.610204 2.505741 1.220094 2.221028 9 O 1.220038 2.507529 3.608126 3.404642 2.220983 10 C 4.216947 2.881148 2.502729 3.834142 4.623510 11 C 3.581165 2.606041 1.679311 2.618635 3.576783 12 C 2.597410 1.644992 2.586723 3.563628 3.559041 13 C 3.827991 2.489168 2.874403 4.209453 4.617286 14 H 2.885035 2.253405 3.529439 4.400131 4.100335 15 H 4.637875 3.306721 3.865053 5.241317 5.573840 16 H 5.252217 3.875629 3.325486 4.648966 5.584086 17 H 4.409362 3.541901 2.276909 2.897815 4.108990 18 C 3.490051 2.981000 2.569967 2.956721 3.484334 19 H 4.586791 4.019148 3.567503 3.984144 4.568801 20 H 3.413839 3.337254 2.771037 2.542196 3.005211 21 C 2.945575 2.554439 2.982716 3.494173 3.482767 22 H 3.971574 3.545432 4.017496 4.592414 4.569623 23 H 2.537328 2.764928 3.346826 3.428716 3.013465 6 7 8 9 10 6 H 0.000000 7 H 2.420818 0.000000 8 O 4.368126 2.902156 0.000000 9 O 2.898603 4.375501 4.420281 0.000000 10 C 3.310518 2.764073 4.625792 5.230968 0.000000 11 C 3.393267 2.271415 3.257774 4.707711 1.488966 12 C 2.249165 3.366216 4.692244 3.241930 2.394691 13 C 2.762539 3.290119 5.223681 4.621740 1.345191 14 H 2.522787 4.245435 5.574377 3.119515 3.365172 15 H 3.287338 4.129549 6.280580 5.283616 2.170559 16 H 4.155024 3.296731 5.293072 6.290557 1.094606 17 H 4.265207 2.541465 3.128929 5.582158 2.198494 18 C 4.001163 3.510230 3.569170 4.405383 2.465889 19 H 4.980987 4.389291 4.426466 5.441405 2.793227 20 H 4.430090 3.754880 2.897500 4.296161 3.433500 21 C 3.502258 3.995324 4.412228 3.557065 2.848646 22 H 4.373129 4.968240 5.452510 4.412548 3.285045 23 H 3.751348 4.436042 4.313454 2.887876 3.858599 11 12 13 14 15 11 C 0.000000 12 C 2.608225 0.000000 13 C 2.392559 1.491559 0.000000 14 H 3.721132 1.113146 2.195606 0.000000 15 H 3.439903 2.243607 1.094439 2.487406 0.000000 16 H 2.241842 3.442125 2.170238 4.337429 2.611266 17 H 1.111379 3.718937 3.365739 4.831545 4.339345 18 C 1.520670 2.510222 2.852618 3.495996 3.878352 19 H 2.162674 3.271738 3.302748 4.185212 4.190014 20 H 2.168629 3.268164 3.856732 4.181858 4.913165 21 C 2.507609 1.523402 2.463375 2.201593 3.321063 22 H 3.258886 2.164225 2.779798 2.527956 3.380977 23 H 3.275332 2.170709 3.433426 2.530290 4.257402 16 17 18 19 20 16 H 0.000000 17 H 2.494684 0.000000 18 C 3.324659 2.204920 0.000000 19 H 3.395939 2.537858 1.120587 0.000000 20 H 4.260917 2.532053 1.121704 1.806339 0.000000 21 C 3.873842 3.496445 1.525234 2.180403 2.182841 22 H 4.169510 4.180599 2.180196 2.293565 2.925907 23 H 4.914220 4.188603 2.182956 2.917565 2.299367 21 22 23 21 C 0.000000 22 H 1.120438 0.000000 23 H 1.121535 1.806459 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422570 -1.139514 -0.204732 2 6 0 0.128725 -0.763543 -0.877308 3 6 0 0.130295 0.761890 -0.882527 4 6 0 1.418997 1.145821 -0.211054 5 8 0 2.143051 0.004958 0.159231 6 1 0 0.063262 -1.210409 -1.896047 7 1 0 0.047396 1.210357 -1.897131 8 8 0 1.942329 2.214588 0.058185 9 8 0 1.950082 -2.205678 0.066412 10 6 0 -2.360020 0.670316 -0.651016 11 6 0 -1.185570 1.305282 0.008153 12 6 0 -1.162572 -1.302760 -0.012555 13 6 0 -2.349511 -0.674790 -0.661843 14 1 0 -1.160278 -2.415342 -0.047929 15 1 0 -3.124768 -1.310720 -1.100439 16 1 0 -3.145324 1.300389 -1.080514 17 1 0 -1.178969 2.416117 -0.025977 18 6 0 -1.018614 0.756076 1.416321 19 1 0 -1.856557 1.134379 2.056988 20 1 0 -0.061503 1.142381 1.855554 21 6 0 -1.015163 -0.769124 1.406690 22 1 0 -1.859702 -1.159039 2.031271 23 1 0 -0.062079 -1.156984 1.852825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828635 0.8921667 0.6704232 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 473.7324896281 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=899367. SCF Done: E(RAM1) = -0.145454435059 A.U. after 10 cycles Convg = 0.3704D-08 -V/T = 0.9969 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 -0.000170624 -0.000021053 -0.000043408 2 6 0.037224176 0.015532574 0.024948158 3 6 0.043443934 -0.018017996 0.029358260 4 6 -0.000007636 0.000003053 -0.000009931 5 8 -0.000000611 0.000036396 0.000005741 6 1 -0.000081736 -0.000015332 -0.000096013 7 1 -0.000006673 0.000006766 -0.000011552 8 8 -0.000007993 -0.000000664 0.000000388 9 8 0.000014099 0.000011112 0.000010058 10 6 0.000096867 -0.000027814 0.000003782 11 6 -0.043557935 0.017850304 -0.029429112 12 6 -0.037328975 -0.015579970 -0.025000206 13 6 0.000187159 0.000096504 -0.000015177 14 1 0.000084257 0.000074421 0.000062856 15 1 -0.000000054 0.000003827 0.000000386 16 1 0.000001420 0.000001182 0.000005119 17 1 -0.000011525 -0.000010640 -0.000010155 18 6 0.000032871 0.000015531 0.000048548 19 1 -0.000001551 0.000011522 0.000015139 20 1 0.000003001 -0.000024391 -0.000007883 21 6 0.000103029 0.000041305 0.000143940 22 1 -0.000010315 0.000010087 0.000003240 23 1 -0.000005184 0.000003278 0.000017821 ------------------------------------------------------------------- Cartesian Forces: Max 0.043557935 RMS 0.012433358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052672702 RMS 0.005653269 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059232 RMS(Int)= 0.00015089 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422817 1.139469 -0.204584 2 6 0 -0.129223 0.763431 -0.877491 3 6 0 -0.130034 -0.762003 -0.882076 4 6 0 -1.418552 -1.145868 -0.210097 5 8 0 -2.142833 -0.005055 0.160017 6 1 0 -0.064249 1.210061 -1.896365 7 1 0 -0.047303 -1.210704 -1.896591 8 8 0 -1.941636 -2.214646 0.059580 9 8 0 -1.950401 2.205622 0.066463 10 6 0 2.359359 -0.670511 -0.651920 11 6 0 1.184449 -1.304985 0.007199 12 6 0 1.164024 1.303072 -0.012186 13 6 0 2.350085 0.674604 -0.662290 14 1 0 1.162458 2.415666 -0.047209 15 1 0 3.125652 1.310072 -1.101007 16 1 0 3.144073 -1.301057 -1.081800 17 1 0 1.177097 -2.415804 -0.027284 18 6 0 1.018619 -0.756011 1.415702 19 1 0 1.856551 -1.135035 2.055957 20 1 0 0.061408 -1.141906 1.855077 21 6 0 1.016399 0.769194 1.406830 22 1 0 1.861359 1.158392 2.031290 23 1 0 0.063699 1.157460 1.853433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505853 0.000000 3 C 2.397056 1.525442 0.000000 4 C 2.285347 2.398584 1.503059 0.000000 5 O 1.400461 2.391990 2.389620 1.401078 0.000000 6 H 2.170902 1.114363 2.218591 3.198130 3.166343 7 H 3.205969 2.223170 1.112392 2.174578 3.174030 8 O 3.404269 3.609971 2.505751 1.220094 2.221005 9 O 1.220038 2.507519 3.608360 3.404678 2.221007 10 C 4.216751 2.880991 2.501684 3.833247 4.622964 11 C 3.580230 2.605141 1.677351 2.616898 3.575469 12 C 2.599140 1.646953 2.587631 3.564572 3.560358 13 C 3.828887 2.490214 2.874567 4.209658 4.617838 14 H 2.887402 2.255590 3.530598 4.401439 4.102167 15 H 4.639100 3.308019 3.865349 5.241675 5.574645 16 H 5.251871 3.875348 3.324191 4.647741 5.583287 17 H 4.408056 3.540743 2.274713 2.895437 4.107156 18 C 3.489811 2.980768 2.568896 2.955506 3.483598 19 H 4.586684 4.019029 3.566191 3.982640 4.567988 20 H 3.413180 3.336702 2.770015 2.540717 3.004053 21 C 2.946783 2.555505 2.982946 3.494411 3.483497 22 H 3.973072 3.546747 4.017619 4.592521 4.570429 23 H 2.538796 2.765940 3.347369 3.429365 3.014611 6 7 8 9 10 6 H 0.000000 7 H 2.420824 0.000000 8 O 4.367943 2.902241 0.000000 9 O 2.898518 4.375688 4.420282 0.000000 10 C 3.310448 2.762795 4.624839 5.230893 0.000000 11 C 3.392383 2.269476 3.256169 4.706927 1.489096 12 C 2.251097 3.367100 4.693039 3.243521 2.394392 13 C 2.763812 3.290190 5.223766 4.622691 1.345187 14 H 2.525405 4.246680 5.575535 3.122007 3.364927 15 H 3.289083 4.129759 6.280765 5.285008 2.170620 16 H 4.154823 3.294985 5.291675 6.290387 1.094606 17 H 4.263954 2.538844 3.126421 5.581005 2.198627 18 C 4.000978 3.509162 3.567884 4.405314 2.465756 19 H 4.980944 4.387827 4.424625 5.441595 2.793062 20 H 4.429544 3.753873 2.895991 4.295633 3.433340 21 C 3.503322 3.995504 4.412296 3.558344 2.848639 22 H 4.374598 4.968284 5.452320 4.414380 3.285194 23 H 3.752349 4.436575 4.313975 2.889378 3.858538 11 12 13 14 15 11 C 0.000000 12 C 2.608209 0.000000 13 C 2.392843 1.491425 0.000000 14 H 3.721114 1.113146 2.195468 0.000000 15 H 3.440191 2.243561 1.094439 2.487360 0.000000 16 H 2.241887 3.441824 2.170171 4.337189 2.611265 17 H 1.111379 3.718930 3.365971 4.831534 4.339574 18 C 1.520773 2.509945 2.852632 3.495759 3.878416 19 H 2.162872 3.271265 3.302611 4.184800 4.189939 20 H 2.168518 3.268080 3.856798 4.181785 4.913270 21 C 2.507873 1.523294 2.463519 2.201461 3.321257 22 H 3.259352 2.164024 2.779978 2.527718 3.381231 23 H 3.275407 2.170818 3.433594 2.530374 4.257647 16 17 18 19 20 16 H 0.000000 17 H 2.494726 0.000000 18 C 3.324476 2.205049 0.000000 19 H 3.395703 2.538095 1.120587 0.000000 20 H 4.260680 2.531968 1.121704 1.806361 0.000000 21 C 3.873786 3.496674 1.525233 2.180209 2.182943 22 H 4.169601 4.181007 2.180389 2.293564 2.926132 23 H 4.914122 4.188672 2.182854 2.917339 2.299368 21 22 23 21 C 0.000000 22 H 1.120438 0.000000 23 H 1.121535 1.806437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422683 -1.139801 -0.205094 2 6 0 0.128946 -0.763527 -0.877592 3 6 0 0.130066 0.761907 -0.882241 4 6 0 1.418883 1.145536 -0.210701 5 8 0 2.143052 0.004591 0.159223 6 1 0 0.063546 -1.210186 -1.896426 7 1 0 0.047094 1.210582 -1.896747 8 8 0 1.942273 2.214219 0.058760 9 8 0 1.950140 -2.206050 0.065824 10 6 0 -2.359269 0.670931 -0.651263 11 6 0 -1.184014 1.305193 0.007443 12 6 0 -1.164127 -1.302868 -0.011840 13 6 0 -2.350273 -0.674186 -0.661581 14 1 0 -1.162799 -2.415464 -0.046817 15 1 0 -3.126114 -1.309514 -1.100017 16 1 0 -3.143996 1.301620 -1.080912 17 1 0 -1.176447 2.416010 -0.027089 18 6 0 -1.017834 0.756244 1.415914 19 1 0 -1.855478 1.135465 2.056429 20 1 0 -0.060400 1.141962 1.854959 21 6 0 -1.015928 -0.768962 1.407105 22 1 0 -1.860762 -1.157961 2.031858 23 1 0 -0.063161 -1.157403 1.853411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828630 0.8921691 0.6704229 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 473.7323475958 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=899367. SCF Done: E(RAM1) = -0.145482494927 A.U. after 10 cycles Convg = 0.4100D-08 -V/T = 0.9969 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 -0.000035345 -0.000027707 -0.000024621 2 6 0.037633411 0.015773674 0.025151850 3 6 0.043150935 -0.017821081 0.029229444 4 6 -0.000135465 -0.000005626 -0.000027310 5 8 -0.000000359 -0.000016124 0.000005051 6 1 -0.000007064 -0.000009836 -0.000010626 7 1 -0.000078983 0.000011931 -0.000093789 8 8 -0.000003912 -0.000004395 0.000003940 9 8 0.000010497 0.000006117 0.000006067 10 6 0.000187184 -0.000099235 -0.000019718 11 6 -0.043265080 0.017876031 -0.029270108 12 6 -0.037744429 -0.015597387 -0.025235383 13 6 0.000095414 0.000034340 0.000008854 14 1 -0.000012156 0.000008576 -0.000003979 15 1 0.000001624 -0.000002766 0.000004027 16 1 0.000000019 -0.000005790 0.000001881 17 1 0.000081998 -0.000072425 0.000055505 18 6 0.000077692 -0.000030590 0.000129369 19 1 -0.000004570 -0.000010311 0.000002464 20 1 0.000004051 -0.000009492 0.000014697 21 6 0.000058300 -0.000004103 0.000061202 22 1 -0.000007118 -0.000011644 0.000016321 23 1 -0.000006643 0.000017843 -0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.043265080 RMS 0.012443901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052268298 RMS 0.005657847 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 --- 0.00489 0.00669 0.00700 0.00850 0.01236 Eigenvalues --- 0.01410 0.01831 0.02049 0.02075 0.02922 Eigenvalues --- 0.03145 0.03588 0.03691 0.04214 0.04429 Eigenvalues --- 0.04950 0.05059 0.05139 0.05318 0.05364 Eigenvalues --- 0.05637 0.06544 0.07372 0.07770 0.08052 Eigenvalues --- 0.08065 0.08082 0.08927 0.09730 0.10619 Eigenvalues --- 0.12039 0.15685 0.15955 0.16000 0.16141 Eigenvalues --- 0.19189 0.19783 0.22384 0.24999 0.25000 Eigenvalues --- 0.25519 0.27207 0.27662 0.29926 0.30276 Eigenvalues --- 0.30504 0.31392 0.31409 0.31504 0.31519 Eigenvalues --- 0.31827 0.32179 0.32315 0.32348 0.32455 Eigenvalues --- 0.34286 0.34301 0.34478 0.42017 0.44233 Eigenvalues --- 0.50558 0.95342 0.95366 RFO step: Lambda=-2.53383305D-02 EMin= 4.89109191D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.02593799 RMS(Int)= 0.00103088 Iteration 2 RMS(Cart)= 0.00150597 RMS(Int)= 0.00015280 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00015280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84570 -0.00006 0.00000 0.01597 0.01604 2.86174 R2 2.64652 -0.00007 0.00000 -0.00218 -0.00226 2.64426 R3 2.30554 0.00001 0.00000 0.00004 0.00004 2.30557 R4 2.88242 0.00510 0.00000 0.02385 0.02442 2.90685 R5 2.10584 0.00000 0.00000 0.01090 0.01090 2.11674 R6 3.11286 -0.04735 0.00000 -0.21302 -0.21296 2.89989 R7 2.84032 0.00009 0.00000 0.00120 0.00120 2.84152 R8 2.10212 0.00000 0.00000 0.00058 0.00058 2.10270 R9 3.17401 -0.05288 0.00000 -0.19490 -0.19466 2.97935 R10 2.64763 0.00003 0.00000 0.00005 -0.00007 2.64756 R11 2.30564 0.00001 0.00000 -0.00013 -0.00013 2.30551 R12 2.81391 -0.00093 0.00000 0.01097 0.01087 2.82478 R13 2.54216 -0.00259 0.00000 0.00068 0.00043 2.54259 R14 2.06851 0.00000 0.00000 -0.00009 -0.00009 2.06841 R15 2.10020 0.00000 0.00000 0.00141 0.00141 2.10161 R16 2.87379 -0.00074 0.00000 0.00816 0.00811 2.88190 R17 2.81856 -0.00127 0.00000 0.01749 0.01738 2.83595 R18 2.10354 0.00000 0.00000 0.01055 0.01055 2.11409 R19 2.87875 -0.00103 0.00000 0.01713 0.01704 2.89579 R20 2.06819 0.00000 0.00000 0.00047 0.00047 2.06866 R21 2.11760 0.00000 0.00000 0.00031 0.00031 2.11791 R22 2.11971 0.00000 0.00000 0.00059 0.00059 2.12031 R23 2.88239 -0.00250 0.00000 0.00109 0.00090 2.88329 R24 2.11732 0.00000 0.00000 -0.00001 -0.00001 2.11731 R25 2.11939 0.00001 0.00000 0.00103 0.00103 2.12043 A1 1.93260 0.00034 0.00000 0.00358 0.00374 1.93634 A2 2.33084 -0.00018 0.00000 -0.00235 -0.00243 2.32842 A3 2.01970 -0.00017 0.00000 -0.00121 -0.00129 2.01841 A4 1.82398 -0.00054 0.00000 -0.00898 -0.00925 1.81474 A5 1.93755 0.00059 0.00000 -0.01755 -0.01794 1.91961 A6 1.93685 -0.00103 0.00000 0.01712 0.01697 1.95382 A7 1.98017 -0.00050 0.00000 -0.02047 -0.02086 1.95930 A8 1.90699 0.00221 0.00000 0.01521 0.01542 1.92241 A9 1.87883 -0.00071 0.00000 0.01511 0.01528 1.89411 A10 1.82831 -0.00097 0.00000 -0.00073 -0.00076 1.82755 A11 1.98904 -0.00073 0.00000 -0.00449 -0.00460 1.98444 A12 1.89779 0.00344 0.00000 0.00783 0.00814 1.90594 A13 1.94809 0.00073 0.00000 -0.00585 -0.00581 1.94228 A14 1.93075 -0.00129 0.00000 0.00405 0.00384 1.93459 A15 1.87007 -0.00110 0.00000 -0.00021 -0.00027 1.86980 A16 1.93181 0.00054 0.00000 0.00403 0.00408 1.93589 A17 2.33242 -0.00026 0.00000 -0.00187 -0.00190 2.33052 A18 2.01893 -0.00028 0.00000 -0.00219 -0.00221 2.01672 A19 1.90801 0.00064 0.00000 0.00214 0.00210 1.91011 A20 2.00864 -0.00126 0.00000 -0.00724 -0.00754 2.00110 A21 2.08753 0.00063 0.00000 0.00406 0.00421 2.09174 A22 2.18701 0.00063 0.00000 0.00317 0.00333 2.19034 A23 1.81888 -0.00071 0.00000 0.00733 0.00733 1.82621 A24 1.87772 0.00120 0.00000 0.00453 0.00460 1.88232 A25 1.86349 -0.00065 0.00000 0.00856 0.00852 1.87201 A26 2.00135 -0.00081 0.00000 -0.00582 -0.00594 1.99542 A27 1.92012 0.00186 0.00000 -0.00666 -0.00665 1.91347 A28 1.97016 -0.00090 0.00000 -0.00524 -0.00533 1.96483 A29 1.83138 -0.00139 0.00000 0.01462 0.01472 1.84610 A30 1.88547 0.00205 0.00000 0.02458 0.02488 1.91035 A31 1.87421 -0.00138 0.00000 0.01560 0.01561 1.88981 A32 1.99175 -0.00085 0.00000 -0.01673 -0.01741 1.97434 A33 1.91257 0.00243 0.00000 -0.01599 -0.01628 1.89629 A34 1.96009 -0.00095 0.00000 -0.01666 -0.01728 1.94282 A35 2.00827 -0.00158 0.00000 -0.01367 -0.01402 1.99426 A36 2.18797 0.00079 0.00000 0.00792 0.00805 2.19602 A37 2.08694 0.00079 0.00000 0.00573 0.00586 2.09280 A38 1.90229 0.00050 0.00000 0.00093 0.00106 1.90335 A39 1.90896 0.00024 0.00000 0.00424 0.00432 1.91328 A40 1.93447 -0.00122 0.00000 -0.00623 -0.00655 1.92793 A41 1.87333 -0.00020 0.00000 -0.00193 -0.00198 1.87134 A42 1.92059 0.00114 0.00000 0.00345 0.00356 1.92415 A43 1.92305 -0.00042 0.00000 -0.00028 -0.00020 1.92285 A44 1.93469 -0.00161 0.00000 -0.01270 -0.01308 1.92160 A45 1.90118 0.00031 0.00000 0.00821 0.00833 1.90951 A46 1.90899 0.00067 0.00000 0.00020 0.00028 1.90928 A47 1.92073 0.00155 0.00000 0.00808 0.00828 1.92901 A48 1.92324 -0.00060 0.00000 -0.00162 -0.00161 1.92163 A49 1.87386 -0.00026 0.00000 -0.00170 -0.00177 1.87209 D1 -0.00365 0.00025 0.00000 0.01654 0.01646 0.01282 D2 2.13737 -0.00036 0.00000 -0.02346 -0.02334 2.11403 D3 -2.05709 -0.00155 0.00000 -0.00472 -0.00490 -2.06198 D4 -3.13507 0.00056 0.00000 0.01406 0.01400 -3.12107 D5 -0.99405 -0.00004 0.00000 -0.02595 -0.02580 -1.01985 D6 1.09467 -0.00123 0.00000 -0.00721 -0.00736 1.08732 D7 0.00904 -0.00061 0.00000 -0.01279 -0.01285 -0.00380 D8 -3.14073 -0.00086 0.00000 -0.01080 -0.01088 3.13158 D9 -0.00268 0.00018 0.00000 -0.01352 -0.01338 -0.01606 D10 2.13140 -0.00002 0.00000 -0.02395 -0.02381 2.10759 D11 -2.06724 0.00053 0.00000 -0.02160 -0.02140 -2.08865 D12 -2.11567 0.00009 0.00000 0.02552 0.02537 -2.09030 D13 0.01841 -0.00011 0.00000 0.01508 0.01494 0.03335 D14 2.10295 0.00044 0.00000 0.01743 0.01735 2.12030 D15 2.07113 -0.00023 0.00000 0.00900 0.00898 2.08011 D16 -2.07797 -0.00043 0.00000 -0.00143 -0.00144 -2.07942 D17 0.00657 0.00012 0.00000 0.00092 0.00096 0.00753 D18 2.98357 0.00080 0.00000 0.00619 0.00632 2.98989 D19 -1.16840 0.00010 0.00000 0.00739 0.00750 -1.16090 D20 0.94942 -0.00068 0.00000 0.01031 0.01046 0.95987 D21 0.98138 0.00074 0.00000 -0.00142 -0.00146 0.97993 D22 3.11260 0.00003 0.00000 -0.00021 -0.00027 3.11232 D23 -1.05277 -0.00074 0.00000 0.00270 0.00268 -1.05009 D24 -1.17615 0.00044 0.00000 0.00478 0.00476 -1.17140 D25 0.95506 -0.00027 0.00000 0.00598 0.00594 0.96100 D26 3.07288 -0.00104 0.00000 0.00889 0.00889 3.08177 D27 0.00827 -0.00056 0.00000 0.00685 0.00679 0.01507 D28 -3.14153 -0.00103 0.00000 0.00280 0.00270 -3.13882 D29 -2.15227 0.00055 0.00000 0.01621 0.01624 -2.13603 D30 0.98111 0.00008 0.00000 0.01217 0.01215 0.99326 D31 2.05034 0.00231 0.00000 0.01761 0.01784 2.06817 D32 -1.09947 0.00184 0.00000 0.01356 0.01375 -1.08572 D33 -0.98912 -0.00081 0.00000 -0.00095 -0.00098 -0.99010 D34 -3.12081 -0.00009 0.00000 -0.00036 -0.00034 -3.12115 D35 1.04295 0.00068 0.00000 -0.00139 -0.00134 1.04160 D36 -2.98785 -0.00090 0.00000 -0.00674 -0.00686 -2.99471 D37 1.16364 -0.00017 0.00000 -0.00614 -0.00622 1.15742 D38 -0.95579 0.00060 0.00000 -0.00717 -0.00723 -0.96301 D39 1.16822 -0.00033 0.00000 -0.00186 -0.00186 1.16636 D40 -0.96347 0.00040 0.00000 -0.00127 -0.00122 -0.96469 D41 -3.08290 0.00117 0.00000 -0.00230 -0.00223 -3.08513 D42 -0.01089 0.00073 0.00000 0.00343 0.00348 -0.00741 D43 3.13730 0.00111 0.00000 0.00669 0.00677 -3.13912 D44 1.04907 -0.00158 0.00000 -0.00836 -0.00844 1.04063 D45 3.09708 -0.00101 0.00000 -0.00113 -0.00121 3.09587 D46 -0.94313 -0.00129 0.00000 -0.01904 -0.01905 -0.96219 D47 -2.09091 -0.00051 0.00000 -0.00689 -0.00690 -2.09781 D48 -0.04290 0.00006 0.00000 0.00033 0.00033 -0.04258 D49 2.20007 -0.00022 0.00000 -0.01757 -0.01752 2.18255 D50 -0.00058 0.00027 0.00000 -0.01215 -0.01209 -0.01267 D51 -3.14071 0.00137 0.00000 0.00245 0.00257 -3.13813 D52 3.13929 -0.00087 0.00000 -0.01371 -0.01373 3.12557 D53 -0.00083 0.00023 0.00000 0.00089 0.00094 0.00010 D54 3.09845 0.00063 0.00000 0.00716 0.00720 3.10565 D55 1.05522 0.00045 0.00000 0.00654 0.00653 1.06175 D56 -1.06849 0.00160 0.00000 0.00811 0.00817 -1.06032 D57 -1.22122 0.00036 0.00000 0.01697 0.01697 -1.20425 D58 3.01874 0.00017 0.00000 0.01635 0.01630 3.03503 D59 0.89503 0.00133 0.00000 0.01792 0.01794 0.91297 D60 1.03872 0.00009 0.00000 -0.00089 -0.00084 1.03788 D61 -1.00450 -0.00009 0.00000 -0.00151 -0.00152 -1.00602 D62 -3.12822 0.00106 0.00000 0.00006 0.00013 -3.12809 D63 -1.06139 0.00238 0.00000 0.02344 0.02358 -1.03781 D64 2.07882 0.00135 0.00000 0.00975 0.00986 2.08869 D65 -3.12187 0.00124 0.00000 -0.00704 -0.00681 -3.12868 D66 0.01834 0.00021 0.00000 -0.02073 -0.02052 -0.00218 D67 0.94622 0.00118 0.00000 0.04169 0.04158 0.98780 D68 -2.19675 0.00015 0.00000 0.02801 0.02787 -2.16888 D69 1.06860 -0.00240 0.00000 -0.02371 -0.02381 1.04479 D70 -3.09876 -0.00130 0.00000 -0.01633 -0.01642 -3.11518 D71 -1.05551 -0.00105 0.00000 -0.01358 -0.01361 -1.06911 D72 -0.91145 -0.00125 0.00000 -0.04109 -0.04099 -0.95243 D73 1.20438 -0.00015 0.00000 -0.03370 -0.03360 1.17078 D74 -3.03556 0.00010 0.00000 -0.03095 -0.03079 -3.06634 D75 3.13890 -0.00133 0.00000 0.00673 0.00653 -3.13775 D76 -1.02846 -0.00022 0.00000 0.01412 0.01392 -1.01454 D77 1.01479 0.00003 0.00000 0.01687 0.01674 1.03153 D78 0.01211 -0.00024 0.00000 0.01251 0.01245 0.02456 D79 -2.09215 -0.00060 0.00000 0.00515 0.00514 -2.08701 D80 2.12784 -0.00087 0.00000 0.00328 0.00322 2.13106 D81 2.11753 0.00033 0.00000 0.01190 0.01186 2.12939 D82 0.01327 -0.00002 0.00000 0.00455 0.00455 0.01782 D83 -2.04992 -0.00029 0.00000 0.00268 0.00262 -2.04729 D84 -2.10332 0.00054 0.00000 0.01147 0.01148 -2.09184 D85 2.07560 0.00018 0.00000 0.00412 0.00417 2.07978 D86 0.01242 -0.00009 0.00000 0.00225 0.00225 0.01466 Item Value Threshold Converged? Maximum Force 0.052884 0.000450 NO RMS Force 0.005706 0.000300 NO Maximum Displacement 0.098749 0.001800 NO RMS Displacement 0.026807 0.001200 NO Predicted change in Energy=-1.366507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395456 1.139270 -0.191559 2 6 0 -0.077409 0.772082 -0.840581 3 6 0 -0.083347 -0.766118 -0.849277 4 6 0 -1.380219 -1.146694 -0.190265 5 8 0 -2.111694 -0.007263 0.169621 6 1 0 -0.026458 1.202049 -1.873648 7 1 0 -0.002700 -1.207936 -1.867310 8 8 0 -1.907033 -2.215104 0.073222 9 8 0 -1.937697 2.202372 0.062071 10 6 0 2.338949 -0.669952 -0.664388 11 6 0 1.145915 -1.294137 -0.015139 12 6 0 1.122086 1.291441 -0.036625 13 6 0 2.335196 0.675511 -0.669989 14 1 0 1.132482 2.409803 -0.063377 15 1 0 3.112550 1.316601 -1.097845 16 1 0 3.122997 -1.305106 -1.088535 17 1 0 1.132135 -2.405496 -0.054046 18 6 0 0.994523 -0.756044 1.403760 19 1 0 1.835334 -1.145283 2.034328 20 1 0 0.039197 -1.137786 1.851586 21 6 0 1.000572 0.769707 1.399078 22 1 0 1.853778 1.161032 2.010859 23 1 0 0.054482 1.160508 1.858703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514366 0.000000 3 C 2.405146 1.538236 0.000000 4 C 2.286015 2.408719 1.503666 0.000000 5 O 1.399280 2.401291 2.393367 1.401027 0.000000 6 H 2.169682 1.120132 2.219516 3.191087 3.159998 7 H 3.202701 2.231643 1.112699 2.171126 3.168369 8 O 3.403476 3.620199 2.505273 1.220024 2.219401 9 O 1.220057 2.514196 3.616781 3.404512 2.219083 10 C 4.176438 2.819449 2.431245 3.779456 4.576347 11 C 3.522948 2.539121 1.576602 2.536486 3.507449 12 C 2.526890 1.534557 2.519329 3.497090 3.490917 13 C 3.789687 2.420555 2.821309 4.165918 4.576674 14 H 2.832164 2.179452 3.490323 4.356425 4.052305 15 H 4.601621 3.246309 3.822730 5.203508 5.536408 16 H 5.214974 3.823453 3.260122 4.594664 5.537990 17 H 4.355800 3.489790 2.190285 2.813371 4.040293 18 C 3.442275 2.919122 2.497615 2.886680 3.425252 19 H 4.540017 3.949680 3.484290 3.910063 4.511235 20 H 3.379002 3.302871 2.729069 2.486761 2.955236 21 C 2.899595 2.485582 2.930655 3.444818 3.435323 22 H 3.925384 3.465757 3.955596 4.541947 4.525488 23 H 2.511243 2.730275 3.326265 3.402913 2.984795 6 7 8 9 10 6 H 0.000000 7 H 2.410111 0.000000 8 O 4.359335 2.899403 0.000000 9 O 2.898360 4.370004 4.417597 0.000000 10 C 3.249900 2.686963 4.578201 5.202662 0.000000 11 C 3.325576 2.181120 3.190060 4.662639 1.494811 12 C 2.168362 3.295973 4.635028 3.194027 2.392051 13 C 2.702488 3.232137 5.186957 4.596175 1.345480 14 H 2.465541 4.198911 5.535980 3.079734 3.361796 15 H 3.235485 4.082909 6.248244 5.256900 2.175485 16 H 4.101377 3.222718 5.242039 6.263938 1.094556 17 H 4.203293 2.451515 3.047784 5.538032 2.200235 18 C 3.951953 3.449429 3.509732 4.376102 2.468224 19 H 4.924277 4.313360 4.358413 5.415935 2.786151 20 H 4.399603 3.719794 2.847983 4.274006 3.440618 21 C 3.457230 3.948027 4.372775 3.531790 2.849871 22 H 4.315827 4.909045 5.412618 4.388331 3.277932 23 H 3.733459 4.415424 4.293045 2.877871 3.864630 11 12 13 14 15 11 C 0.000000 12 C 2.585777 0.000000 13 C 2.392222 1.500718 0.000000 14 H 3.704279 1.118730 2.195966 0.000000 15 H 3.443234 2.255830 1.094686 2.487144 0.000000 16 H 2.249700 3.442705 2.172247 4.337471 2.621745 17 H 1.112125 3.696992 3.364424 4.815308 4.343451 18 C 1.525037 2.506627 2.854328 3.492007 3.878134 19 H 2.167434 3.276461 3.298254 4.187244 4.183619 20 H 2.175761 3.261768 3.862382 4.177050 4.916163 21 C 2.506110 1.532389 2.463966 2.201384 3.315746 22 H 3.260919 2.178204 2.766665 2.526293 3.357491 23 H 3.275331 2.179264 3.439645 2.533223 4.256445 16 17 18 19 20 16 H 0.000000 17 H 2.498911 0.000000 18 C 3.323162 2.205635 0.000000 19 H 3.381700 2.538490 1.120752 0.000000 20 H 4.264051 2.536343 1.122017 1.805424 0.000000 21 C 3.872694 3.494395 1.525770 2.183474 2.183468 22 H 4.159206 4.183865 2.186795 2.306509 2.933025 23 H 4.917443 4.187640 2.182618 2.918724 2.298355 21 22 23 21 C 0.000000 22 H 1.120434 0.000000 23 H 1.122082 1.805719 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401772 -1.136844 -0.209849 2 6 0 0.073829 -0.774948 -0.841436 3 6 0 0.075955 0.763224 -0.855355 4 6 0 1.381072 1.149069 -0.215978 5 8 0 2.120279 0.012582 0.137359 6 1 0 0.009350 -1.208517 -1.872240 7 1 0 -0.020096 1.201413 -1.873620 8 8 0 1.908985 2.219598 0.036481 9 8 0 1.950083 -2.197807 0.039658 10 6 0 -2.343256 0.661988 -0.635995 11 6 0 -1.142688 1.291163 -0.005729 12 6 0 -1.112963 -1.294410 -0.018910 13 6 0 -2.336355 -0.683474 -0.637153 14 1 0 -1.121053 -2.412877 -0.041776 15 1 0 -3.118125 -1.327830 -1.051857 16 1 0 -3.134727 1.293862 -1.051159 17 1 0 -1.132123 2.402414 -0.048539 18 6 0 -0.970017 0.758219 1.412683 19 1 0 -1.802785 1.147606 2.053745 20 1 0 -0.009391 1.143714 1.845712 21 6 0 -0.972472 -0.767550 1.413185 22 1 0 -1.816028 -1.158813 2.038244 23 1 0 -0.019061 -1.154572 1.860722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2926162 0.9168097 0.6827470 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 476.3313969542 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=899367. SCF Done: E(RAM1) = -0.157919633701 A.U. after 13 cycles Convg = 0.2393D-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 -0.001228916 -0.000744642 -0.000964633 2 6 -0.004954893 0.004021184 -0.001145454 3 6 0.017303363 -0.009928744 0.013145223 4 6 -0.005911001 0.000998929 -0.001075433 5 8 0.000827806 -0.000246484 -0.000959031 6 1 -0.002296805 -0.001024837 -0.001011793 7 1 -0.003144439 0.001044745 -0.004350630 8 8 0.000146524 -0.000216313 0.000032615 9 8 0.000597684 -0.000284192 -0.000436585 10 6 0.006367297 0.001021351 0.001046181 11 6 -0.020218536 0.008607746 -0.014160543 12 6 -0.000149341 0.001172449 0.000235053 13 6 0.002943020 -0.000987231 0.000124279 14 1 0.001490096 -0.000063396 0.001102415 15 1 -0.000578415 -0.000403246 0.000916406 16 1 -0.000205847 0.000023913 0.000708606 17 1 0.003028925 -0.002843604 0.002081827 18 6 0.003984324 -0.000168960 0.004609819 19 1 -0.000214570 0.000428266 -0.000136674 20 1 0.000341337 -0.000133553 -0.000238024 21 6 0.001630737 0.000205260 0.001666662 22 1 -0.000246497 -0.000589870 -0.000921413 23 1 0.000488147 0.000111226 -0.000268872 ------------------------------------------------------------------- Cartesian Forces: Max 0.020218536 RMS 0.004664516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009082525 RMS 0.001486575 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-02 DEPred=-1.37D-02 R= 9.29D-01 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8370D-01 Trust test= 9.29D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00672 0.00707 0.00851 0.01237 Eigenvalues --- 0.01411 0.01828 0.02060 0.02099 0.02877 Eigenvalues --- 0.03161 0.03650 0.03904 0.04246 0.04429 Eigenvalues --- 0.04933 0.05070 0.05101 0.05252 0.05386 Eigenvalues --- 0.05674 0.06434 0.07589 0.07716 0.07947 Eigenvalues --- 0.07996 0.08020 0.08768 0.09558 0.10385 Eigenvalues --- 0.12006 0.15372 0.15796 0.15998 0.16008 Eigenvalues --- 0.19215 0.21232 0.24480 0.24998 0.25041 Eigenvalues --- 0.25673 0.27550 0.27575 0.29840 0.30438 Eigenvalues --- 0.30506 0.31392 0.31410 0.31505 0.31525 Eigenvalues --- 0.31877 0.32178 0.32314 0.32387 0.32505 Eigenvalues --- 0.34285 0.34305 0.38529 0.42042 0.44240 Eigenvalues --- 0.50448 0.95342 0.95369 RFO step: Lambda=-2.78323614D-03 EMin= 4.97214247D-03 Quartic linear search produced a step of 0.06389. Iteration 1 RMS(Cart)= 0.02048825 RMS(Int)= 0.00036782 Iteration 2 RMS(Cart)= 0.00039210 RMS(Int)= 0.00021355 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 -0.00069 0.00102 -0.00387 -0.00287 2.85886 R2 2.64426 -0.00034 -0.00014 -0.00130 -0.00153 2.64272 R3 2.30557 -0.00060 0.00000 -0.00067 -0.00067 2.30490 R4 2.90685 0.00387 0.00156 0.01028 0.01183 2.91868 R5 2.11674 0.00044 0.00070 0.00038 0.00107 2.11781 R6 2.89989 0.00541 -0.01361 0.01460 0.00104 2.90094 R7 2.84152 0.00369 0.00008 0.01254 0.01267 2.85419 R8 2.10270 0.00334 0.00004 0.01079 0.01083 2.11353 R9 2.97935 -0.00908 -0.01244 -0.06384 -0.07638 2.90297 R10 2.64756 -0.00072 0.00000 -0.00214 -0.00218 2.64538 R11 2.30551 0.00013 -0.00001 0.00016 0.00015 2.30566 R12 2.82478 0.00374 0.00069 0.01028 0.01102 2.83581 R13 2.54259 -0.00162 0.00003 -0.00257 -0.00253 2.54006 R14 2.06841 -0.00044 -0.00001 -0.00133 -0.00133 2.06708 R15 2.10161 0.00273 0.00009 0.00871 0.00880 2.11042 R16 2.88190 0.00320 0.00052 0.01028 0.01089 2.89279 R17 2.83595 0.00154 0.00111 0.00440 0.00548 2.84142 R18 2.11409 -0.00008 0.00067 -0.00126 -0.00059 2.11351 R19 2.89579 0.00023 0.00109 -0.00006 0.00099 2.89678 R20 2.06866 -0.00101 0.00003 -0.00313 -0.00310 2.06556 R21 2.11791 -0.00039 0.00002 -0.00132 -0.00130 2.11661 R22 2.12031 -0.00034 0.00004 -0.00120 -0.00116 2.11915 R23 2.88329 -0.00074 0.00006 -0.00165 -0.00152 2.88177 R24 2.11731 -0.00090 0.00000 -0.00299 -0.00299 2.11432 R25 2.12043 -0.00048 0.00007 -0.00171 -0.00165 2.11878 A1 1.93634 0.00049 0.00024 0.00144 0.00150 1.93783 A2 2.32842 -0.00082 -0.00016 -0.00316 -0.00346 2.32495 A3 2.01841 0.00032 -0.00008 0.00152 0.00129 2.01970 A4 1.81474 0.00034 -0.00059 0.00286 0.00231 1.81705 A5 1.91961 -0.00145 -0.00115 -0.01181 -0.01313 1.90648 A6 1.95382 0.00194 0.00108 0.01277 0.01384 1.96767 A7 1.95930 0.00007 -0.00133 -0.00719 -0.00853 1.95077 A8 1.92241 -0.00220 0.00098 -0.00933 -0.00841 1.91400 A9 1.89411 0.00125 0.00098 0.01212 0.01315 1.90726 A10 1.82755 -0.00181 -0.00005 -0.00689 -0.00723 1.82032 A11 1.98444 -0.00106 -0.00029 -0.02664 -0.02730 1.95715 A12 1.90594 0.00114 0.00052 0.00597 0.00637 1.91230 A13 1.94228 -0.00116 -0.00037 -0.02394 -0.02514 1.91714 A14 1.93459 0.00227 0.00025 0.02714 0.02737 1.96196 A15 1.86980 0.00074 -0.00002 0.02515 0.02546 1.89525 A16 1.93589 0.00007 0.00026 0.00081 0.00115 1.93704 A17 2.33052 -0.00027 -0.00012 -0.00146 -0.00165 2.32887 A18 2.01672 0.00020 -0.00014 0.00054 0.00033 2.01705 A19 1.91011 0.00093 0.00013 0.00226 0.00234 1.91244 A20 2.00110 -0.00030 -0.00048 -0.00587 -0.00641 1.99469 A21 2.09174 -0.00015 0.00027 0.00097 0.00126 2.09301 A22 2.19034 0.00044 0.00021 0.00491 0.00515 2.19549 A23 1.82621 0.00270 0.00047 0.02544 0.02623 1.85243 A24 1.88232 -0.00025 0.00029 0.02510 0.02572 1.90804 A25 1.87201 0.00246 0.00054 0.02503 0.02580 1.89781 A26 1.99542 -0.00056 -0.00038 -0.01935 -0.02099 1.97442 A27 1.91347 -0.00305 -0.00042 -0.02877 -0.02995 1.88352 A28 1.96483 -0.00072 -0.00034 -0.01922 -0.02071 1.94412 A29 1.84610 0.00072 0.00094 0.00989 0.01101 1.85711 A30 1.91035 0.00114 0.00159 0.01089 0.01243 1.92278 A31 1.88981 0.00055 0.00100 0.00574 0.00687 1.89668 A32 1.97434 -0.00043 -0.00111 -0.00453 -0.00587 1.96847 A33 1.89629 -0.00129 -0.00104 -0.01534 -0.01673 1.87955 A34 1.94282 -0.00058 -0.00110 -0.00546 -0.00668 1.93614 A35 1.99426 -0.00005 -0.00090 -0.00155 -0.00264 1.99161 A36 2.19602 0.00023 0.00051 0.00221 0.00274 2.19876 A37 2.09280 -0.00018 0.00037 -0.00038 0.00001 2.09281 A38 1.90335 0.00070 0.00007 0.00303 0.00312 1.90647 A39 1.91328 -0.00050 0.00028 -0.00120 -0.00092 1.91235 A40 1.92793 -0.00034 -0.00042 -0.00507 -0.00554 1.92238 A41 1.87134 -0.00004 -0.00013 0.00148 0.00135 1.87269 A42 1.92415 -0.00016 0.00023 -0.00036 -0.00014 1.92401 A43 1.92285 0.00034 -0.00001 0.00233 0.00236 1.92521 A44 1.92160 0.00006 -0.00084 -0.00131 -0.00235 1.91926 A45 1.90951 -0.00066 0.00053 -0.00505 -0.00448 1.90503 A46 1.90928 0.00036 0.00002 0.00156 0.00165 1.91093 A47 1.92901 0.00046 0.00053 -0.00248 -0.00196 1.92705 A48 1.92163 -0.00038 -0.00010 0.00418 0.00417 1.92580 A49 1.87209 0.00016 -0.00011 0.00319 0.00305 1.87514 D1 0.01282 -0.00076 0.00105 -0.02686 -0.02581 -0.01299 D2 2.11403 -0.00120 -0.00149 -0.03963 -0.04100 2.07303 D3 -2.06198 0.00067 -0.00031 -0.02392 -0.02424 -2.08622 D4 -3.12107 -0.00031 0.00089 0.00854 0.00938 -3.11169 D5 -1.01985 -0.00076 -0.00165 -0.00423 -0.00581 -1.02566 D6 1.08732 0.00112 -0.00047 0.01148 0.01096 1.09827 D7 -0.00380 0.00015 -0.00082 0.01719 0.01642 0.01262 D8 3.13158 -0.00022 -0.00069 -0.01135 -0.01207 3.11951 D9 -0.01606 0.00104 -0.00085 0.02536 0.02436 0.00830 D10 2.10759 -0.00224 -0.00152 -0.02435 -0.02572 2.08187 D11 -2.08865 -0.00119 -0.00137 -0.00551 -0.00687 -2.09551 D12 -2.09030 0.00252 0.00162 0.04141 0.04289 -2.04741 D13 0.03335 -0.00075 0.00095 -0.00830 -0.00719 0.02616 D14 2.12030 0.00030 0.00111 0.01054 0.01166 2.13196 D15 2.08011 0.00242 0.00057 0.03734 0.03773 2.11784 D16 -2.07942 -0.00086 -0.00009 -0.01237 -0.01235 -2.09177 D17 0.00753 0.00019 0.00006 0.00647 0.00650 0.01403 D18 2.98989 -0.00041 0.00040 -0.00501 -0.00472 2.98517 D19 -1.16090 0.00013 0.00048 0.00151 0.00199 -1.15892 D20 0.95987 0.00045 0.00067 0.00497 0.00573 0.96560 D21 0.97993 -0.00063 -0.00009 -0.01036 -0.01054 0.96938 D22 3.11232 -0.00009 -0.00002 -0.00384 -0.00384 3.10849 D23 -1.05009 0.00023 0.00017 -0.00038 -0.00009 -1.05018 D24 -1.17140 -0.00014 0.00030 -0.00341 -0.00313 -1.17452 D25 0.96100 0.00041 0.00038 0.00311 0.00358 0.96458 D26 3.08177 0.00073 0.00057 0.00657 0.00732 3.08910 D27 0.01507 -0.00103 0.00043 -0.01713 -0.01653 -0.00146 D28 -3.13882 -0.00126 0.00017 -0.02919 -0.02882 3.11555 D29 -2.13603 0.00207 0.00104 0.03327 0.03397 -2.10207 D30 0.99326 0.00184 0.00078 0.02121 0.02168 1.01494 D31 2.06817 0.00041 0.00114 -0.00055 0.00062 2.06879 D32 -1.08572 0.00018 0.00088 -0.01261 -0.01167 -1.09739 D33 -0.99010 0.00044 -0.00006 0.00038 0.00032 -0.98978 D34 -3.12115 -0.00025 -0.00002 -0.00367 -0.00361 -3.12475 D35 1.04160 -0.00064 -0.00009 -0.00908 -0.00908 1.03253 D36 -2.99471 0.00069 -0.00044 -0.00996 -0.01044 -3.00516 D37 1.15742 0.00000 -0.00040 -0.01401 -0.01437 1.14306 D38 -0.96301 -0.00039 -0.00046 -0.01942 -0.01984 -0.98285 D39 1.16636 0.00029 -0.00012 -0.01282 -0.01316 1.15320 D40 -0.96469 -0.00040 -0.00008 -0.01687 -0.01709 -0.98178 D41 -3.08513 -0.00079 -0.00014 -0.02228 -0.02256 -3.10768 D42 -0.00741 0.00056 0.00022 0.00046 0.00061 -0.00679 D43 -3.13912 0.00075 0.00043 0.01016 0.01052 -3.12859 D44 1.04063 0.00033 -0.00054 -0.01001 -0.01063 1.03000 D45 3.09587 0.00147 -0.00008 0.02680 0.02636 3.12222 D46 -0.96219 -0.00252 -0.00122 -0.03894 -0.03977 -1.00195 D47 -2.09781 0.00070 -0.00044 -0.01171 -0.01221 -2.11002 D48 -0.04258 0.00184 0.00002 0.02510 0.02478 -0.01780 D49 2.18255 -0.00215 -0.00112 -0.04064 -0.04134 2.14121 D50 -0.01267 0.00107 -0.00077 0.01710 0.01639 0.00371 D51 -3.13813 0.00096 0.00016 -0.00315 -0.00299 -3.14112 D52 3.12557 0.00068 -0.00088 0.01891 0.01806 -3.13956 D53 0.00010 0.00057 0.00006 -0.00135 -0.00131 -0.00121 D54 3.10565 -0.00064 0.00046 0.00866 0.00917 3.11482 D55 1.06175 -0.00072 0.00042 0.00581 0.00627 1.06802 D56 -1.06032 -0.00060 0.00052 0.00698 0.00751 -1.05281 D57 -1.20425 0.00230 0.00108 0.03734 0.03804 -1.16621 D58 3.03503 0.00223 0.00104 0.03449 0.03514 3.07018 D59 0.91297 0.00235 0.00115 0.03565 0.03638 0.94935 D60 1.03788 -0.00149 -0.00005 -0.02709 -0.02684 1.01104 D61 -1.00602 -0.00157 -0.00010 -0.02994 -0.02974 -1.03576 D62 -3.12809 -0.00144 0.00001 -0.02878 -0.02850 3.12659 D63 -1.03781 0.00117 0.00151 0.00586 0.00735 -1.03046 D64 2.08869 0.00127 0.00063 0.02484 0.02547 2.11416 D65 -3.12868 -0.00045 -0.00044 -0.01140 -0.01180 -3.14048 D66 -0.00218 -0.00035 -0.00131 0.00758 0.00632 0.00414 D67 0.98780 0.00155 0.00266 0.01025 0.01281 1.00061 D68 -2.16888 0.00166 0.00178 0.02922 0.03093 -2.13795 D69 1.04479 -0.00098 -0.00152 -0.00398 -0.00540 1.03939 D70 -3.11518 -0.00081 -0.00105 -0.01116 -0.01219 -3.12737 D71 -1.06911 -0.00079 -0.00087 -0.00932 -0.01014 -1.07926 D72 -0.95243 -0.00144 -0.00262 -0.01067 -0.01317 -0.96561 D73 1.17078 -0.00127 -0.00215 -0.01785 -0.01996 1.15082 D74 -3.06634 -0.00124 -0.00197 -0.01601 -0.01792 -3.08426 D75 -3.13775 0.00042 0.00042 0.00985 0.01030 -3.12745 D76 -1.01454 0.00060 0.00089 0.00267 0.00351 -1.01102 D77 1.03153 0.00062 0.00107 0.00451 0.00556 1.03709 D78 0.02456 -0.00096 0.00080 -0.01353 -0.01277 0.01178 D79 -2.08701 -0.00047 0.00033 -0.00474 -0.00439 -2.09140 D80 2.13106 -0.00071 0.00021 -0.00974 -0.00955 2.12151 D81 2.12939 -0.00040 0.00076 -0.01327 -0.01256 2.11683 D82 0.01782 0.00009 0.00029 -0.00448 -0.00418 0.01364 D83 -2.04729 -0.00015 0.00017 -0.00949 -0.00933 -2.05663 D84 -2.09184 -0.00033 0.00073 -0.01023 -0.00953 -2.10137 D85 2.07978 0.00016 0.00027 -0.00144 -0.00115 2.07863 D86 0.01466 -0.00008 0.00014 -0.00645 -0.00631 0.00835 Item Value Threshold Converged? Maximum Force 0.009083 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.092624 0.001800 NO RMS Displacement 0.020586 0.001200 NO Predicted change in Energy=-1.614645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409589 1.132859 -0.191333 2 6 0 -0.087599 0.771611 -0.832071 3 6 0 -0.080094 -0.772865 -0.834762 4 6 0 -1.400484 -1.153361 -0.207850 5 8 0 -2.135659 -0.014773 0.142553 6 1 0 -0.054800 1.189253 -1.871526 7 1 0 -0.016318 -1.192194 -1.869645 8 8 0 -1.941952 -2.221824 0.024207 9 8 0 -1.960217 2.195131 0.045441 10 6 0 2.338517 -0.670060 -0.653275 11 6 0 1.121418 -1.282921 -0.024781 12 6 0 1.118581 1.292668 -0.038227 13 6 0 2.337957 0.674042 -0.663753 14 1 0 1.140579 2.410662 -0.059846 15 1 0 3.124719 1.313362 -1.072443 16 1 0 3.127765 -1.312609 -1.054179 17 1 0 1.132886 -2.399480 -0.044065 18 6 0 1.011515 -0.750357 1.406177 19 1 0 1.869136 -1.140390 2.011903 20 1 0 0.068854 -1.132905 1.877977 21 6 0 1.019693 0.774579 1.401086 22 1 0 1.887736 1.162117 1.991122 23 1 0 0.085542 1.170915 1.877939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512846 0.000000 3 C 2.411087 1.544497 0.000000 4 C 2.286297 2.412226 1.510372 0.000000 5 O 1.398469 2.400591 2.398999 1.399873 0.000000 6 H 2.159092 1.120699 2.219330 3.172778 3.136266 7 H 3.188072 2.222199 1.118431 2.163096 3.150693 8 O 3.403493 3.623878 2.510742 1.220104 2.218694 9 O 1.219703 2.510604 3.621964 3.404388 2.218983 10 C 4.184759 2.827795 2.427588 3.796328 4.591404 11 C 3.502818 2.516852 1.536183 2.531855 3.499250 12 C 2.537838 1.535109 2.517482 3.515326 3.511717 13 C 3.804970 2.433346 2.823075 4.186071 4.597590 14 H 2.855421 2.188891 3.496481 4.379631 4.081352 15 H 4.622649 3.266537 3.831405 5.225869 5.559832 16 H 5.226127 3.838213 3.260342 4.609412 5.551592 17 H 4.354685 3.488030 2.177704 2.828003 4.050313 18 C 3.458365 2.921334 2.492774 2.930057 3.470235 19 H 4.557626 3.946232 3.469593 3.951947 4.560687 20 H 3.406101 3.316025 2.740578 2.551480 3.020231 21 C 2.926700 2.492608 2.933109 3.487532 3.487581 22 H 3.954279 3.467689 3.949954 4.583591 4.581482 23 H 2.553185 2.744736 3.341327 3.458475 3.057966 6 7 8 9 10 6 H 0.000000 7 H 2.381758 0.000000 8 O 4.334812 2.890481 0.000000 9 O 2.883950 4.349743 4.417044 0.000000 10 C 3.266366 2.701375 4.603191 5.213122 0.000000 11 C 3.302363 2.169378 3.204399 4.647392 1.500644 12 C 2.179105 3.288863 4.660731 3.209429 2.391407 13 C 2.729366 3.237224 5.213152 4.614214 1.344143 14 H 2.490573 4.194562 5.564979 3.110061 3.358283 15 H 3.280743 4.096273 6.274659 5.280507 2.174346 16 H 4.129902 3.250345 5.262283 6.277019 1.093849 17 H 4.198715 2.472034 3.080723 5.539472 2.194442 18 C 3.955053 3.461599 3.577432 4.399852 2.451270 19 H 4.920344 4.315557 4.432248 5.445789 2.746762 20 H 4.412083 3.749059 2.943731 4.307104 3.431156 21 C 3.469362 3.954642 4.432332 3.568698 2.836666 22 H 4.323682 4.906498 5.475977 4.433908 3.248525 23 H 3.752135 4.431597 4.365516 2.931245 3.856440 11 12 13 14 15 11 C 0.000000 12 C 2.575626 0.000000 13 C 2.391225 1.503615 0.000000 14 H 3.693800 1.118420 2.194144 0.000000 15 H 3.442601 2.257127 1.093047 2.483190 0.000000 16 H 2.255210 3.443319 2.173249 4.335938 2.626037 17 H 1.116784 3.692180 3.358980 4.810174 4.337068 18 C 1.530798 2.504339 2.841298 3.486821 3.855921 19 H 2.174276 3.268966 3.266664 4.175274 4.136494 20 H 2.179652 3.264531 3.856718 4.178591 4.901787 21 C 2.505344 1.532911 2.451834 2.196749 3.292381 22 H 3.260264 2.174144 2.736655 2.514673 3.307331 23 H 3.273331 2.180295 3.432267 2.530828 4.238118 16 17 18 19 20 16 H 0.000000 17 H 2.486194 0.000000 18 C 3.293630 2.199441 0.000000 19 H 3.318835 2.520789 1.120064 0.000000 20 H 4.241081 2.535867 1.121404 1.805272 0.000000 21 C 3.850799 3.489401 1.524966 2.182145 2.184035 22 H 4.115313 4.170942 2.183456 2.302676 2.930572 23 H 4.901054 4.187929 2.184324 2.922548 2.303880 21 22 23 21 C 0.000000 22 H 1.118851 0.000000 23 H 1.121209 1.805766 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398285 -1.145958 -0.193878 2 6 0 0.079784 -0.769223 -0.832883 3 6 0 0.085989 0.775248 -0.826482 4 6 0 1.409479 1.140310 -0.196935 5 8 0 2.134392 -0.006802 0.146983 6 1 0 0.043652 -1.180433 -1.874789 7 1 0 0.026309 1.201210 -1.858898 8 8 0 1.960326 2.202540 0.041576 9 8 0 1.939377 -2.214452 0.036807 10 6 0 -2.333504 0.692854 -0.646346 11 6 0 -1.111240 1.291176 -0.013880 12 6 0 -1.131259 -1.284213 -0.042491 13 6 0 -2.344871 -0.651116 -0.664739 14 1 0 -1.163172 -2.401822 -0.070700 15 1 0 -3.137130 -1.281010 -1.077427 16 1 0 -3.116874 1.344732 -1.043702 17 1 0 -1.112789 2.407886 -0.026594 18 6 0 -1.006582 0.749244 1.413950 19 1 0 -1.860925 1.143305 2.021699 20 1 0 -0.060733 1.120624 1.888285 21 6 0 -1.028293 -0.775502 1.399878 22 1 0 -1.899954 -1.158785 1.987355 23 1 0 -0.097868 -1.182916 1.874676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964059 0.9071225 0.6769297 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 475.7557842293 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=899367. SCF Done: E(RAM1) = -0.159653873345 A.U. after 12 cycles Convg = 0.9844D-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 -0.000839828 -0.000730975 -0.002932224 2 6 -0.001859738 0.002659870 0.000661119 3 6 -0.000521672 -0.002119971 0.001634703 4 6 -0.002544030 0.000761784 -0.000922018 5 8 0.000868774 -0.000496631 -0.000071686 6 1 -0.000898974 -0.000507383 -0.000333877 7 1 -0.001962933 0.000557894 -0.001945349 8 8 0.000813883 0.000427656 0.000073645 9 8 0.000363144 0.000346202 0.000940650 10 6 0.003584877 0.000140509 -0.001274378 11 6 -0.001127162 -0.001478835 -0.000962002 12 6 0.000718374 0.001664258 -0.000422799 13 6 0.000794240 0.000120066 0.000025537 14 1 0.000379063 -0.000030773 0.000112397 15 1 0.000012857 0.000251603 0.000359405 16 1 -0.000243458 -0.000113683 0.000557479 17 1 0.001523113 -0.001243435 0.001091198 18 6 0.000723041 -0.000295621 0.003377503 19 1 -0.000081818 0.000049380 -0.000427245 20 1 0.000070717 -0.000043714 -0.000449136 21 6 -0.000206560 0.000061723 0.001147212 22 1 0.000329754 -0.000003983 0.000039026 23 1 0.000104337 0.000024060 -0.000279159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584877 RMS 0.001148580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004309429 RMS 0.000690354 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-03 DEPred=-1.61D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3287D-01 Trust test= 1.07D+00 RLast= 2.11D-01 DXMaxT set to 6.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00679 0.00707 0.00862 0.01243 Eigenvalues --- 0.01402 0.01828 0.02065 0.02124 0.02793 Eigenvalues --- 0.03154 0.03602 0.03648 0.04262 0.04330 Eigenvalues --- 0.04796 0.04929 0.05081 0.05144 0.05435 Eigenvalues --- 0.05663 0.06297 0.07638 0.07856 0.07912 Eigenvalues --- 0.07940 0.07991 0.08656 0.09374 0.10556 Eigenvalues --- 0.12086 0.15823 0.15959 0.15998 0.17714 Eigenvalues --- 0.19171 0.21670 0.24754 0.24991 0.25104 Eigenvalues --- 0.25837 0.27483 0.27757 0.29784 0.30354 Eigenvalues --- 0.30618 0.31393 0.31408 0.31505 0.31537 Eigenvalues --- 0.31965 0.32202 0.32315 0.32395 0.32456 Eigenvalues --- 0.34284 0.34317 0.39164 0.42058 0.44247 Eigenvalues --- 0.50739 0.95352 0.95409 RFO step: Lambda=-5.98654807D-04 EMin= 5.03676546D-03 Quartic linear search produced a step of 0.12856. Iteration 1 RMS(Cart)= 0.01288228 RMS(Int)= 0.00019472 Iteration 2 RMS(Cart)= 0.00015867 RMS(Int)= 0.00013247 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85886 -0.00065 -0.00037 -0.00159 -0.00186 2.85700 R2 2.64272 0.00002 -0.00020 -0.00073 -0.00089 2.64183 R3 2.30490 0.00032 -0.00009 0.00035 0.00027 2.30517 R4 2.91868 0.00204 0.00152 0.00927 0.01078 2.92946 R5 2.11781 0.00009 0.00014 0.00092 0.00106 2.11887 R6 2.90094 0.00291 0.00013 -0.01141 -0.01124 2.88969 R7 2.85419 0.00028 0.00163 0.00175 0.00330 2.85749 R8 2.11353 0.00148 0.00139 0.00501 0.00640 2.11993 R9 2.90297 0.00431 -0.00982 0.01297 0.00310 2.90606 R10 2.64538 -0.00073 -0.00028 -0.00200 -0.00235 2.64303 R11 2.30566 -0.00072 0.00002 -0.00081 -0.00079 2.30487 R12 2.83581 0.00285 0.00142 0.01028 0.01169 2.84749 R13 2.54006 0.00098 -0.00032 0.00172 0.00139 2.54146 R14 2.06708 -0.00031 -0.00017 -0.00099 -0.00116 2.06591 R15 2.11042 0.00124 0.00113 0.00424 0.00537 2.11578 R16 2.89279 0.00205 0.00140 0.00771 0.00912 2.90191 R17 2.84142 0.00132 0.00070 0.00449 0.00519 2.84661 R18 2.11351 -0.00003 -0.00008 0.00049 0.00041 2.11392 R19 2.89678 0.00145 0.00013 0.00655 0.00669 2.90347 R20 2.06556 0.00002 -0.00040 0.00006 -0.00033 2.06523 R21 2.11661 -0.00031 -0.00017 -0.00105 -0.00121 2.11540 R22 2.11915 -0.00023 -0.00015 -0.00077 -0.00092 2.11823 R23 2.88177 0.00074 -0.00020 0.00324 0.00308 2.88485 R24 2.11432 0.00028 -0.00038 0.00090 0.00052 2.11484 R25 2.11878 -0.00020 -0.00021 -0.00063 -0.00084 2.11794 A1 1.93783 0.00013 0.00019 0.00105 0.00079 1.93862 A2 2.32495 -0.00015 -0.00044 0.00026 -0.00103 2.32392 A3 2.01970 0.00003 0.00017 0.00125 0.00056 2.02027 A4 1.81705 -0.00024 0.00030 -0.00031 0.00009 1.81714 A5 1.90648 -0.00055 -0.00169 -0.00974 -0.01155 1.89493 A6 1.96767 0.00076 0.00178 0.00841 0.01015 1.97782 A7 1.95077 -0.00007 -0.00110 -0.00694 -0.00807 1.94270 A8 1.91400 -0.00023 -0.00108 0.00064 -0.00052 1.91348 A9 1.90726 0.00031 0.00169 0.00732 0.00908 1.91634 A10 1.82032 -0.00041 -0.00093 -0.00316 -0.00417 1.81615 A11 1.95715 -0.00040 -0.00351 -0.01076 -0.01442 1.94273 A12 1.91230 -0.00036 0.00082 -0.00187 -0.00108 1.91122 A13 1.91714 -0.00069 -0.00323 -0.01229 -0.01591 1.90123 A14 1.96196 0.00101 0.00352 0.01040 0.01391 1.97586 A15 1.89525 0.00081 0.00327 0.01660 0.02001 1.91527 A16 1.93704 0.00003 0.00015 0.00168 0.00173 1.93876 A17 2.32887 -0.00048 -0.00021 -0.00256 -0.00287 2.32600 A18 2.01705 0.00045 0.00004 0.00141 0.00136 2.01842 A19 1.91244 0.00049 0.00030 0.00113 0.00159 1.91403 A20 1.99469 -0.00048 -0.00082 -0.00172 -0.00257 1.99212 A21 2.09301 -0.00015 0.00016 -0.00167 -0.00153 2.09148 A22 2.19549 0.00062 0.00066 0.00340 0.00404 2.19953 A23 1.85243 0.00057 0.00337 0.00784 0.01126 1.86369 A24 1.90804 0.00071 0.00331 0.01748 0.02090 1.92894 A25 1.89781 -0.00001 0.00332 -0.00153 0.00182 1.89963 A26 1.97442 -0.00022 -0.00270 -0.00674 -0.00995 1.96448 A27 1.88352 -0.00063 -0.00385 -0.00810 -0.01212 1.87140 A28 1.94412 -0.00038 -0.00266 -0.00830 -0.01127 1.93284 A29 1.85711 0.00083 0.00142 0.00733 0.00880 1.86591 A30 1.92278 -0.00020 0.00160 0.00327 0.00487 1.92764 A31 1.89668 0.00015 0.00088 0.00476 0.00568 1.90236 A32 1.96847 -0.00016 -0.00076 -0.00491 -0.00577 1.96270 A33 1.87955 -0.00068 -0.00215 -0.00692 -0.00918 1.87038 A34 1.93614 0.00009 -0.00086 -0.00298 -0.00390 1.93224 A35 1.99161 0.00054 -0.00034 0.00109 0.00073 1.99235 A36 2.19876 0.00003 0.00035 0.00153 0.00186 2.20061 A37 2.09281 -0.00057 0.00000 -0.00265 -0.00267 2.09014 A38 1.90647 -0.00006 0.00040 -0.00060 -0.00018 1.90629 A39 1.91235 -0.00020 -0.00012 -0.00339 -0.00349 1.90886 A40 1.92238 -0.00016 -0.00071 -0.00250 -0.00325 1.91913 A41 1.87269 0.00011 0.00017 0.00282 0.00299 1.87567 A42 1.92401 0.00006 -0.00002 0.00228 0.00226 1.92627 A43 1.92521 0.00026 0.00030 0.00147 0.00178 1.92699 A44 1.91926 0.00050 -0.00030 0.00181 0.00146 1.92072 A45 1.90503 -0.00016 -0.00058 -0.00183 -0.00239 1.90264 A46 1.91093 -0.00028 0.00021 -0.00095 -0.00073 1.91019 A47 1.92705 -0.00029 -0.00025 -0.00202 -0.00229 1.92476 A48 1.92580 0.00006 0.00054 0.00182 0.00239 1.92819 A49 1.87514 0.00016 0.00039 0.00111 0.00149 1.87664 D1 -0.01299 0.00012 -0.00332 0.02588 0.02256 0.00957 D2 2.07303 -0.00036 -0.00527 0.01289 0.00771 2.08075 D3 -2.08622 0.00016 -0.00312 0.02095 0.01784 -2.06838 D4 -3.11169 -0.00038 0.00121 -0.05321 -0.05201 3.11949 D5 -1.02566 -0.00086 -0.00075 -0.06620 -0.06686 -1.09251 D6 1.09827 -0.00035 0.00141 -0.05814 -0.05674 1.04154 D7 0.01262 -0.00027 0.00211 -0.02720 -0.02509 -0.01247 D8 3.11951 0.00013 -0.00155 0.03675 0.03527 -3.12841 D9 0.00830 0.00006 0.00313 -0.01467 -0.01157 -0.00327 D10 2.08187 -0.00122 -0.00331 -0.03681 -0.04006 2.04181 D11 -2.09551 -0.00071 -0.00088 -0.02417 -0.02502 -2.12053 D12 -2.04741 0.00089 0.00551 0.00048 0.00594 -2.04147 D13 0.02616 -0.00039 -0.00092 -0.02166 -0.02255 0.00360 D14 2.13196 0.00012 0.00150 -0.00902 -0.00751 2.12445 D15 2.11784 0.00071 0.00485 -0.00462 0.00017 2.11801 D16 -2.09177 -0.00058 -0.00159 -0.02677 -0.02832 -2.12010 D17 0.01403 -0.00006 0.00084 -0.01412 -0.01328 0.00075 D18 2.98517 -0.00017 -0.00061 0.01244 0.01188 2.99704 D19 -1.15892 0.00004 0.00026 0.01295 0.01327 -1.14565 D20 0.96560 0.00012 0.00074 0.01437 0.01518 0.98078 D21 0.96938 -0.00019 -0.00136 0.00740 0.00601 0.97539 D22 3.10849 0.00002 -0.00049 0.00791 0.00740 3.11589 D23 -1.05018 0.00011 -0.00001 0.00933 0.00931 -1.04087 D24 -1.17452 -0.00015 -0.00040 0.01084 0.01048 -1.16404 D25 0.96458 0.00006 0.00046 0.01136 0.01187 0.97645 D26 3.08910 0.00015 0.00094 0.01278 0.01379 3.10288 D27 -0.00146 -0.00023 -0.00212 -0.00035 -0.00242 -0.00388 D28 3.11555 -0.00003 -0.00370 0.02850 0.02487 3.14041 D29 -2.10207 0.00083 0.00437 0.02034 0.02451 -2.07756 D30 1.01494 0.00103 0.00279 0.04919 0.05179 1.06673 D31 2.06879 -0.00039 0.00008 0.00084 0.00091 2.06971 D32 -1.09739 -0.00019 -0.00150 0.02969 0.02820 -1.06919 D33 -0.98978 0.00042 0.00004 0.01528 0.01537 -0.97441 D34 -3.12475 -0.00006 -0.00046 0.00882 0.00831 -3.11644 D35 1.03253 -0.00003 -0.00117 0.00917 0.00799 1.04052 D36 -3.00516 0.00055 -0.00134 0.01421 0.01295 -2.99220 D37 1.14306 0.00008 -0.00185 0.00775 0.00590 1.14895 D38 -0.98285 0.00011 -0.00255 0.00810 0.00558 -0.97727 D39 1.15320 0.00021 -0.00169 0.01145 0.00970 1.16289 D40 -0.98178 -0.00026 -0.00220 0.00499 0.00264 -0.97913 D41 -3.10768 -0.00023 -0.00290 0.00534 0.00232 -3.10536 D42 -0.00679 0.00032 0.00008 0.01693 0.01696 0.01017 D43 -3.12859 0.00017 0.00135 -0.00623 -0.00501 -3.13360 D44 1.03000 -0.00033 -0.00137 -0.00765 -0.00909 1.02091 D45 3.12222 0.00079 0.00339 0.01514 0.01834 3.14057 D46 -1.00195 -0.00030 -0.00511 -0.00592 -0.01093 -1.01288 D47 -2.11002 -0.00054 -0.00157 -0.02007 -0.02166 -2.13169 D48 -0.01780 0.00058 0.00319 0.00272 0.00577 -0.01203 D49 2.14121 -0.00051 -0.00531 -0.01833 -0.02350 2.11771 D50 0.00371 -0.00003 0.00211 -0.00327 -0.00117 0.00254 D51 -3.14112 -0.00021 -0.00038 -0.01193 -0.01233 3.12973 D52 -3.13956 0.00019 0.00232 0.00999 0.01231 -3.12725 D53 -0.00121 0.00001 -0.00017 0.00132 0.00115 -0.00006 D54 3.11482 0.00007 0.00118 0.00570 0.00688 3.12170 D55 1.06802 0.00009 0.00081 0.00458 0.00540 1.07342 D56 -1.05281 0.00001 0.00097 0.00655 0.00751 -1.04530 D57 -1.16621 0.00040 0.00489 0.00988 0.01467 -1.15154 D58 3.07018 0.00042 0.00452 0.00876 0.01318 3.08336 D59 0.94935 0.00034 0.00468 0.01074 0.01530 0.96465 D60 1.01104 -0.00057 -0.00345 -0.00983 -0.01319 0.99785 D61 -1.03576 -0.00055 -0.00382 -0.01094 -0.01468 -1.05044 D62 3.12659 -0.00064 -0.00366 -0.00897 -0.01256 3.11403 D63 -1.03046 -0.00006 0.00095 0.00077 0.00174 -1.02872 D64 2.11416 0.00011 0.00327 0.00885 0.01212 2.12628 D65 -3.14048 -0.00027 -0.00152 -0.00524 -0.00669 3.13601 D66 0.00414 -0.00010 0.00081 0.00284 0.00368 0.00782 D67 1.00061 0.00019 0.00165 0.00658 0.00821 1.00882 D68 -2.13795 0.00036 0.00398 0.01466 0.01859 -2.11936 D69 1.03939 0.00044 -0.00069 0.00671 0.00604 1.04543 D70 -3.12737 0.00029 -0.00157 0.00418 0.00262 -3.12475 D71 -1.07926 0.00023 -0.00130 0.00391 0.00261 -1.07664 D72 -0.96561 -0.00025 -0.00169 -0.00069 -0.00234 -0.96795 D73 1.15082 -0.00040 -0.00257 -0.00322 -0.00576 1.14505 D74 -3.08426 -0.00046 -0.00230 -0.00349 -0.00577 -3.09003 D75 -3.12745 0.00034 0.00132 0.01200 0.01334 -3.11410 D76 -1.01102 0.00019 0.00045 0.00948 0.00992 -1.00110 D77 1.03709 0.00013 0.00071 0.00921 0.00992 1.04700 D78 0.01178 -0.00006 -0.00164 -0.00734 -0.00899 0.00280 D79 -2.09140 0.00001 -0.00056 -0.00494 -0.00549 -2.09689 D80 2.12151 -0.00005 -0.00123 -0.00618 -0.00740 2.11411 D81 2.11683 -0.00020 -0.00161 -0.00823 -0.00986 2.10697 D82 0.01364 -0.00013 -0.00054 -0.00583 -0.00637 0.00728 D83 -2.05663 -0.00019 -0.00120 -0.00707 -0.00828 -2.06490 D84 -2.10137 0.00013 -0.00123 -0.00243 -0.00366 -2.10504 D85 2.07863 0.00020 -0.00015 -0.00003 -0.00017 2.07846 D86 0.00835 0.00014 -0.00081 -0.00127 -0.00208 0.00628 Item Value Threshold Converged? Maximum Force 0.004309 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.063810 0.001800 NO RMS Displacement 0.012900 0.001200 NO Predicted change in Energy=-3.370159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420489 1.140016 -0.218299 2 6 0 -0.090575 0.772565 -0.836383 3 6 0 -0.087734 -0.777632 -0.833342 4 6 0 -1.414825 -1.146135 -0.209217 5 8 0 -2.143479 -0.003085 0.135258 6 1 0 -0.058199 1.178028 -1.881261 7 1 0 -0.050084 -1.187301 -1.877005 8 8 0 -1.952148 -2.211185 0.044908 9 8 0 -1.950949 2.205879 0.047345 10 6 0 2.347089 -0.667757 -0.651502 11 6 0 1.121436 -1.287305 -0.031447 12 6 0 1.109541 1.290139 -0.042550 13 6 0 2.339800 0.677084 -0.658791 14 1 0 1.135675 2.408359 -0.058401 15 1 0 3.130327 1.322970 -1.049001 16 1 0 3.145459 -1.308479 -1.035222 17 1 0 1.154686 -2.406401 -0.040211 18 6 0 1.021963 -0.757364 1.406403 19 1 0 1.888554 -1.141807 2.001658 20 1 0 0.086123 -1.149078 1.883076 21 6 0 1.017308 0.769213 1.399950 22 1 0 1.886080 1.162257 1.985776 23 1 0 0.082629 1.160478 1.878907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511859 0.000000 3 C 2.414930 1.550202 0.000000 4 C 2.286176 2.414205 1.512116 0.000000 5 O 1.397998 2.400028 2.400874 1.398629 0.000000 6 H 2.150051 1.121258 2.218922 3.168264 3.132055 7 H 3.169498 2.219371 1.121819 2.155395 3.135900 8 O 3.403305 3.625588 2.510465 1.219683 2.218215 9 O 1.219844 2.509254 3.626088 3.404299 2.219080 10 C 4.201232 2.837413 2.444075 3.817913 4.607167 11 C 3.519684 2.521895 1.537821 2.546399 3.512361 12 C 2.540565 1.529160 2.516843 3.512212 3.505165 13 C 3.814198 2.438724 2.835417 4.198029 4.603578 14 H 2.858012 2.187411 3.499686 4.377467 4.074974 15 H 4.629629 3.274502 3.849021 5.240241 5.565422 16 H 5.245032 3.852557 3.282696 4.637330 5.571978 17 H 4.386378 3.505765 2.196714 2.866918 4.084680 18 C 3.493605 2.934026 2.499659 2.949459 3.493533 19 H 4.591806 3.954269 3.474991 3.974959 4.586657 20 H 3.453348 3.334575 2.747204 2.574985 3.056027 21 C 2.949420 2.495717 2.932822 3.489018 3.490912 22 H 3.973895 3.467507 3.950512 4.587226 4.584734 23 H 2.580320 2.748322 3.337902 3.452983 3.057735 6 7 8 9 10 6 H 0.000000 7 H 2.365347 0.000000 8 O 4.334044 2.891355 0.000000 9 O 2.891107 4.339364 4.417065 0.000000 10 C 3.271795 2.741938 4.620671 5.217212 0.000000 11 C 3.300185 2.188274 3.210343 4.652751 1.506829 12 C 2.181065 3.293579 4.651973 3.195819 2.394933 13 C 2.737842 3.266730 5.220930 4.609378 1.344881 14 H 2.502373 4.200252 5.557473 3.095065 3.358836 15 H 3.298540 4.135465 6.286370 5.272653 2.175882 16 H 4.142695 3.306778 5.288398 6.284587 1.093234 17 H 4.208169 2.512268 3.114124 5.561093 2.195083 18 C 3.965000 3.480646 3.579469 4.412035 2.449277 19 H 4.924281 4.336405 4.441106 5.456017 2.733905 20 H 4.427922 3.762742 2.943040 4.333049 3.430412 21 C 3.477096 3.963043 4.420020 3.564281 2.835781 22 H 4.328331 4.918357 5.466176 4.423738 3.242949 23 H 3.762845 4.431315 4.344189 2.929662 3.856578 11 12 13 14 15 11 C 0.000000 12 C 2.577495 0.000000 13 C 2.395161 1.506362 0.000000 14 H 3.695789 1.118637 2.192646 0.000000 15 H 3.447405 2.257786 1.092871 2.477497 0.000000 16 H 2.259355 3.447198 2.175603 4.336852 2.631528 17 H 1.119624 3.696816 3.360806 4.814832 4.339243 18 C 1.535625 2.509861 2.838901 3.490040 3.847336 19 H 2.177879 3.271087 3.254224 4.173050 4.113836 20 H 2.180912 3.271880 3.856814 4.186436 4.896456 21 C 2.507789 1.536450 2.448650 2.197179 3.281594 22 H 3.264081 2.175655 2.726717 2.508891 3.283877 23 H 3.274174 2.182512 3.430510 2.533629 4.229363 16 17 18 19 20 16 H 0.000000 17 H 2.481665 0.000000 18 C 3.282452 2.197642 0.000000 19 H 3.290931 2.511371 1.119422 0.000000 20 H 4.231006 2.534111 1.120917 1.806342 0.000000 21 C 3.843942 3.489622 1.526598 2.184747 2.186403 22 H 4.100854 4.168319 2.183419 2.304121 2.931325 23 H 4.895796 4.189862 2.187173 2.928643 2.309562 21 22 23 21 C 0.000000 22 H 1.119125 0.000000 23 H 1.120764 1.806616 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414497 -1.143683 -0.209218 2 6 0 0.087010 -0.773292 -0.830755 3 6 0 0.088469 0.776909 -0.829590 4 6 0 1.415163 1.142484 -0.202907 5 8 0 2.139859 -0.002165 0.144596 6 1 0 0.055871 -1.179931 -1.875214 7 1 0 0.054317 1.185415 -1.873829 8 8 0 1.954866 2.206346 0.051150 9 8 0 1.941393 -2.210691 0.058912 10 6 0 -2.347056 0.674011 -0.653132 11 6 0 -1.121091 1.290907 -0.031051 12 6 0 -1.116331 -1.286571 -0.039018 13 6 0 -2.343485 -0.670853 -0.658782 14 1 0 -1.145535 -2.404733 -0.053579 15 1 0 -3.134919 -1.315016 -1.050002 16 1 0 -3.142773 1.316480 -1.039432 17 1 0 -1.151213 2.410080 -0.041240 18 6 0 -1.026343 0.762436 1.407658 19 1 0 -1.893206 1.150004 2.000485 20 1 0 -0.090499 1.152129 1.885977 21 6 0 -1.025913 -0.764155 1.403058 22 1 0 -1.897096 -1.154077 1.987388 23 1 0 -0.093410 -1.157431 1.884602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956801 0.9035666 0.6747509 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 475.3522949307 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=899367. SCF Done: E(RAM1) = -0.159729180718 A.U. after 12 cycles Convg = 0.8308D-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 0.002849008 -0.000241586 0.004966281 2 6 -0.003892704 -0.001658147 -0.003508115 3 6 0.000255302 -0.000336433 0.000043260 4 6 0.001985953 0.000519420 0.001876360 5 8 -0.001142038 -0.000113933 -0.002380351 6 1 0.000403948 -0.000301388 -0.000272857 7 1 0.000121496 0.000255299 0.000697366 8 8 -0.000276253 -0.000355998 -0.000562764 9 8 -0.000900940 0.000074375 -0.001566986 10 6 -0.001915677 0.000813541 -0.000051770 11 6 0.001147618 -0.000141866 -0.000245230 12 6 0.004259528 0.001388378 0.002598444 13 6 -0.001145849 -0.001277946 0.000187905 14 1 -0.000064804 -0.000026473 -0.000024805 15 1 -0.000049563 0.000150852 0.000061858 16 1 -0.000323485 -0.000108814 0.000189723 17 1 -0.000303429 0.001081869 -0.000344578 18 6 -0.000827844 0.000825262 -0.000403623 19 1 -0.000035641 0.000116214 -0.000416862 20 1 0.000034556 0.000129950 -0.000253163 21 6 -0.000233917 -0.000642835 -0.000170696 22 1 0.000053342 0.000024959 -0.000053894 23 1 0.000001391 -0.000174700 -0.000365502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966281 RMS 0.001330827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002605715 RMS 0.000476137 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.53D-05 DEPred=-3.37D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.79D-01 DXMaxT set to 6.33D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00503 0.00695 0.00717 0.01059 0.01215 Eigenvalues --- 0.01485 0.01833 0.02075 0.02130 0.02773 Eigenvalues --- 0.03102 0.03587 0.03685 0.04278 0.04395 Eigenvalues --- 0.04677 0.05000 0.05086 0.05146 0.05479 Eigenvalues --- 0.05690 0.06263 0.07660 0.07855 0.07927 Eigenvalues --- 0.07939 0.08455 0.08649 0.09275 0.10563 Eigenvalues --- 0.12177 0.15799 0.15960 0.16010 0.17821 Eigenvalues --- 0.19169 0.21330 0.24792 0.25012 0.25135 Eigenvalues --- 0.25764 0.27481 0.27657 0.29874 0.30343 Eigenvalues --- 0.30656 0.31386 0.31404 0.31499 0.31539 Eigenvalues --- 0.31989 0.32216 0.32354 0.32486 0.32794 Eigenvalues --- 0.34284 0.34323 0.38420 0.42059 0.44252 Eigenvalues --- 0.50824 0.95371 0.95415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.05918219D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56613 0.43387 Iteration 1 RMS(Cart)= 0.00727819 RMS(Int)= 0.00016788 Iteration 2 RMS(Cart)= 0.00013068 RMS(Int)= 0.00007553 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85700 -0.00037 0.00081 -0.00296 -0.00215 2.85485 R2 2.64183 0.00000 0.00039 -0.00039 0.00001 2.64184 R3 2.30517 0.00012 -0.00012 0.00030 0.00018 2.30535 R4 2.92946 -0.00101 -0.00468 0.00577 0.00109 2.93055 R5 2.11887 0.00016 -0.00046 0.00026 -0.00020 2.11867 R6 2.88969 0.00261 0.00488 0.00645 0.01131 2.90101 R7 2.85749 -0.00095 -0.00143 0.00009 -0.00136 2.85613 R8 2.11993 -0.00074 -0.00278 0.00323 0.00046 2.12039 R9 2.90606 -0.00172 -0.00134 -0.00721 -0.00854 2.89753 R10 2.64303 -0.00006 0.00102 -0.00191 -0.00089 2.64213 R11 2.30487 0.00032 0.00034 -0.00042 -0.00008 2.30479 R12 2.84749 -0.00171 -0.00507 0.00433 -0.00074 2.84675 R13 2.54146 -0.00088 -0.00060 -0.00039 -0.00099 2.54047 R14 2.06591 -0.00024 0.00050 -0.00125 -0.00075 2.06517 R15 2.11578 -0.00109 -0.00233 0.00182 -0.00050 2.11528 R16 2.90191 -0.00061 -0.00396 0.00509 0.00113 2.90304 R17 2.84661 -0.00122 -0.00225 0.00022 -0.00202 2.84459 R18 2.11392 -0.00003 -0.00018 -0.00049 -0.00066 2.11325 R19 2.90347 -0.00081 -0.00290 0.00193 -0.00098 2.90249 R20 2.06523 0.00003 0.00014 -0.00013 0.00002 2.06524 R21 2.11540 -0.00029 0.00053 -0.00145 -0.00092 2.11448 R22 2.11823 -0.00018 0.00040 -0.00105 -0.00065 2.11757 R23 2.88485 -0.00083 -0.00134 0.00041 -0.00094 2.88391 R24 2.11484 0.00002 -0.00022 0.00055 0.00033 2.11517 R25 2.11794 -0.00022 0.00036 -0.00107 -0.00070 2.11723 A1 1.93862 -0.00024 -0.00034 0.00061 -0.00019 1.93843 A2 2.32392 0.00028 0.00045 0.00006 0.00011 2.32403 A3 2.02027 0.00000 -0.00024 0.00037 -0.00027 2.01999 A4 1.81714 0.00023 -0.00004 0.00001 -0.00004 1.81709 A5 1.89493 0.00034 0.00501 -0.00241 0.00265 1.89758 A6 1.97782 -0.00026 -0.00440 0.00330 -0.00110 1.97672 A7 1.94270 -0.00016 0.00350 -0.00561 -0.00210 1.94060 A8 1.91348 -0.00038 0.00023 -0.00166 -0.00141 1.91206 A9 1.91634 0.00023 -0.00394 0.00579 0.00182 1.91816 A10 1.81615 0.00012 0.00181 -0.00203 -0.00025 1.81590 A11 1.94273 -0.00015 0.00625 -0.01128 -0.00498 1.93775 A12 1.91122 0.00032 0.00047 0.00142 0.00190 1.91312 A13 1.90123 0.00003 0.00690 -0.01203 -0.00502 1.89621 A14 1.97586 -0.00024 -0.00603 0.00921 0.00320 1.97906 A15 1.91527 -0.00008 -0.00868 0.01334 0.00461 1.91988 A16 1.93876 0.00011 -0.00075 0.00099 -0.00014 1.93863 A17 2.32600 -0.00024 0.00124 -0.00250 -0.00151 2.32449 A18 2.01842 0.00013 -0.00059 0.00159 0.00074 2.01915 A19 1.91403 -0.00021 -0.00069 0.00087 0.00010 1.91413 A20 1.99212 0.00050 0.00112 -0.00040 0.00072 1.99284 A21 2.09148 -0.00056 0.00066 -0.00313 -0.00246 2.08902 A22 2.19953 0.00006 -0.00175 0.00340 0.00166 2.20118 A23 1.86369 0.00008 -0.00488 0.00597 0.00109 1.86477 A24 1.92894 -0.00048 -0.00907 0.01253 0.00343 1.93237 A25 1.89963 -0.00006 -0.00079 -0.00032 -0.00112 1.89852 A26 1.96448 0.00009 0.00432 -0.00664 -0.00218 1.96230 A27 1.87140 0.00008 0.00526 -0.00517 0.00012 1.87152 A28 1.93284 0.00030 0.00489 -0.00632 -0.00136 1.93148 A29 1.86591 -0.00065 -0.00382 0.00236 -0.00148 1.86443 A30 1.92764 0.00043 -0.00211 0.00283 0.00071 1.92836 A31 1.90236 -0.00053 -0.00246 -0.00208 -0.00454 1.89781 A32 1.96270 0.00019 0.00250 -0.00084 0.00170 1.96440 A33 1.87038 0.00049 0.00398 -0.00268 0.00132 1.87170 A34 1.93224 0.00003 0.00169 0.00026 0.00197 1.93421 A35 1.99235 -0.00005 -0.00032 0.00170 0.00139 1.99373 A36 2.20061 0.00019 -0.00081 0.00135 0.00055 2.20116 A37 2.09014 -0.00015 0.00116 -0.00314 -0.00198 2.08816 A38 1.90629 -0.00011 0.00008 -0.00212 -0.00204 1.90424 A39 1.90886 -0.00028 0.00152 -0.00344 -0.00193 1.90693 A40 1.91913 0.00036 0.00141 -0.00040 0.00102 1.92015 A41 1.87567 0.00020 -0.00130 0.00366 0.00237 1.87805 A42 1.92627 -0.00036 -0.00098 0.00113 0.00015 1.92642 A43 1.92699 0.00019 -0.00077 0.00116 0.00039 1.92738 A44 1.92072 -0.00021 -0.00063 0.00115 0.00053 1.92125 A45 1.90264 -0.00006 0.00104 -0.00128 -0.00024 1.90239 A46 1.91019 0.00006 0.00032 -0.00235 -0.00204 1.90816 A47 1.92476 0.00007 0.00099 -0.00058 0.00041 1.92518 A48 1.92819 0.00007 -0.00104 0.00057 -0.00048 1.92771 A49 1.87664 0.00007 -0.00065 0.00246 0.00182 1.87845 D1 0.00957 -0.00084 -0.00979 -0.02219 -0.03197 -0.02241 D2 2.08075 -0.00075 -0.00335 -0.02979 -0.03317 2.04758 D3 -2.06838 -0.00039 -0.00774 -0.02192 -0.02966 -2.09805 D4 3.11949 0.00076 0.02257 0.02119 0.04376 -3.11993 D5 -1.09251 0.00086 0.02901 0.01358 0.04257 -1.04995 D6 1.04154 0.00122 0.02462 0.02146 0.04607 1.08761 D7 -0.01247 0.00108 0.01088 0.03548 0.04638 0.03391 D8 -3.12841 -0.00023 -0.01530 0.00036 -0.01495 3.13983 D9 -0.00327 0.00031 0.00502 0.00167 0.00670 0.00343 D10 2.04181 0.00035 0.01738 -0.01908 -0.00171 2.04010 D11 -2.12053 0.00036 0.01085 -0.00874 0.00211 -2.11843 D12 -2.04147 -0.00014 -0.00258 0.00717 0.00461 -2.03686 D13 0.00360 -0.00010 0.00979 -0.01357 -0.00379 -0.00019 D14 2.12445 -0.00009 0.00326 -0.00323 0.00002 2.12447 D15 2.11801 -0.00006 -0.00007 0.00471 0.00466 2.12267 D16 -2.12010 -0.00002 0.01229 -0.01603 -0.00375 -2.12384 D17 0.00075 -0.00001 0.00576 -0.00570 0.00007 0.00081 D18 2.99704 -0.00028 -0.00515 0.00135 -0.00381 2.99323 D19 -1.14565 -0.00021 -0.00576 0.00353 -0.00224 -1.14789 D20 0.98078 -0.00025 -0.00659 0.00429 -0.00231 0.97847 D21 0.97539 -0.00016 -0.00261 0.00043 -0.00218 0.97321 D22 3.11589 -0.00008 -0.00321 0.00260 -0.00061 3.11527 D23 -1.04087 -0.00012 -0.00404 0.00336 -0.00068 -1.04155 D24 -1.16404 0.00014 -0.00455 0.00473 0.00017 -1.16387 D25 0.97645 0.00022 -0.00515 0.00691 0.00174 0.97819 D26 3.10288 0.00018 -0.00598 0.00767 0.00167 3.10455 D27 -0.00388 0.00030 0.00105 0.01927 0.02031 0.01643 D28 3.14041 -0.00054 -0.01079 -0.02096 -0.03174 3.10867 D29 -2.07756 0.00039 -0.01063 0.03913 0.02855 -2.04900 D30 1.06673 -0.00045 -0.02247 -0.00110 -0.02349 1.04324 D31 2.06971 0.00063 -0.00040 0.02451 0.02412 2.09382 D32 -1.06919 -0.00021 -0.01223 -0.01571 -0.02793 -1.09712 D33 -0.97441 -0.00001 -0.00667 0.00713 0.00044 -0.97398 D34 -3.11644 0.00012 -0.00361 0.00394 0.00034 -3.11609 D35 1.04052 0.00009 -0.00347 0.00406 0.00059 1.04111 D36 -2.99220 -0.00022 -0.00562 0.00323 -0.00241 -2.99461 D37 1.14895 -0.00010 -0.00256 0.00004 -0.00250 1.14645 D38 -0.97727 -0.00012 -0.00242 0.00015 -0.00226 -0.97953 D39 1.16289 -0.00004 -0.00421 0.00266 -0.00153 1.16136 D40 -0.97913 0.00009 -0.00115 -0.00053 -0.00162 -0.98076 D41 -3.10536 0.00006 -0.00101 -0.00042 -0.00138 -3.10674 D42 0.01017 -0.00085 -0.00736 -0.03432 -0.04166 -0.03150 D43 -3.13360 -0.00018 0.00217 -0.00183 0.00044 -3.13316 D44 1.02091 0.00051 0.00394 -0.00139 0.00257 1.02348 D45 3.14057 0.00002 -0.00796 0.01414 0.00624 -3.13638 D46 -1.01288 0.00050 0.00474 -0.00145 0.00326 -1.00961 D47 -2.13169 0.00035 0.00940 -0.01291 -0.00350 -2.13519 D48 -0.01203 -0.00014 -0.00250 0.00263 0.00017 -0.01186 D49 2.11771 0.00034 0.01020 -0.01297 -0.00281 2.11491 D50 0.00254 0.00017 0.00051 -0.00181 -0.00130 0.00124 D51 3.12973 0.00004 0.00535 -0.01002 -0.00468 3.12505 D52 -3.12725 0.00034 -0.00534 0.01059 0.00526 -3.12199 D53 -0.00006 0.00022 -0.00050 0.00238 0.00188 0.00182 D54 3.12170 -0.00032 -0.00299 0.00173 -0.00126 3.12044 D55 1.07342 -0.00032 -0.00234 0.00051 -0.00184 1.07158 D56 -1.04530 -0.00060 -0.00326 0.00152 -0.00173 -1.04703 D57 -1.15154 -0.00022 -0.00636 0.00586 -0.00049 -1.15203 D58 3.08336 -0.00022 -0.00572 0.00463 -0.00106 3.08230 D59 0.96465 -0.00050 -0.00664 0.00565 -0.00096 0.96368 D60 0.99785 0.00013 0.00572 -0.00963 -0.00393 0.99392 D61 -1.05044 0.00012 0.00637 -0.01086 -0.00451 -1.05495 D62 3.11403 -0.00015 0.00545 -0.00984 -0.00440 3.10963 D63 -1.02872 0.00030 -0.00076 0.00500 0.00423 -1.02449 D64 2.12628 0.00042 -0.00526 0.01261 0.00735 2.13363 D65 3.13601 0.00009 0.00290 0.00042 0.00330 3.13931 D66 0.00782 0.00020 -0.00160 0.00803 0.00642 0.01424 D67 1.00882 -0.00039 -0.00356 0.00245 -0.00111 1.00771 D68 -2.11936 -0.00028 -0.00807 0.01005 0.00200 -2.11736 D69 1.04543 -0.00025 -0.00262 0.00286 0.00023 1.04567 D70 -3.12475 -0.00033 -0.00114 0.00205 0.00092 -3.12383 D71 -1.07664 -0.00024 -0.00113 0.00294 0.00180 -1.07484 D72 -0.96795 0.00052 0.00101 0.00256 0.00356 -0.96439 D73 1.14505 0.00044 0.00250 0.00175 0.00424 1.14930 D74 -3.09003 0.00053 0.00250 0.00264 0.00513 -3.08490 D75 -3.11410 -0.00004 -0.00579 0.00518 -0.00061 -3.11472 D76 -1.00110 -0.00013 -0.00430 0.00437 0.00007 -1.00103 D77 1.04700 -0.00004 -0.00430 0.00526 0.00095 1.04796 D78 0.00280 -0.00011 0.00390 -0.00614 -0.00224 0.00056 D79 -2.09689 0.00005 0.00238 -0.00492 -0.00254 -2.09943 D80 2.11411 -0.00012 0.00321 -0.00796 -0.00475 2.10937 D81 2.10697 -0.00025 0.00428 -0.00831 -0.00403 2.10294 D82 0.00728 -0.00008 0.00276 -0.00709 -0.00433 0.00295 D83 -2.06490 -0.00026 0.00359 -0.01013 -0.00654 -2.07144 D84 -2.10504 -0.00012 0.00159 -0.00234 -0.00075 -2.10579 D85 2.07846 0.00005 0.00007 -0.00112 -0.00105 2.07741 D86 0.00628 -0.00013 0.00090 -0.00416 -0.00326 0.00302 Item Value Threshold Converged? Maximum Force 0.002606 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.037434 0.001800 NO RMS Displacement 0.007267 0.001200 NO Predicted change in Energy=-2.162428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418034 1.138572 -0.204965 2 6 0 -0.092518 0.772527 -0.830507 3 6 0 -0.087459 -0.778235 -0.825473 4 6 0 -1.413710 -1.147296 -0.201630 5 8 0 -2.154695 -0.005199 0.116800 6 1 0 -0.065118 1.174447 -1.876783 7 1 0 -0.057566 -1.184101 -1.871129 8 8 0 -1.960457 -2.213157 0.027576 9 8 0 -1.965162 2.203865 0.027535 10 6 0 2.345144 -0.667662 -0.654624 11 6 0 1.121435 -1.286412 -0.030896 12 6 0 1.115572 1.292829 -0.039005 13 6 0 2.340944 0.676680 -0.659265 14 1 0 1.142378 2.410670 -0.055634 15 1 0 3.132796 1.322004 -1.047738 16 1 0 3.141681 -1.310683 -1.037182 17 1 0 1.157845 -2.405157 -0.037682 18 6 0 1.026172 -0.755785 1.407624 19 1 0 1.894457 -1.141647 1.998560 20 1 0 0.090812 -1.147114 1.884746 21 6 0 1.023213 0.770302 1.402355 22 1 0 1.892409 1.162420 1.988503 23 1 0 0.088045 1.161592 1.879461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510723 0.000000 3 C 2.414458 1.550778 0.000000 4 C 2.285875 2.413867 1.511399 0.000000 5 O 1.398003 2.398921 2.399776 1.398157 0.000000 6 H 2.150964 1.121153 2.217819 3.164701 3.119658 7 H 3.165720 2.216418 1.122060 2.151210 3.120836 8 O 3.403290 3.624888 2.508947 1.219642 2.218280 9 O 1.219941 2.508338 3.625784 3.403954 2.218976 10 C 4.198355 2.836772 2.441102 3.816312 4.613296 11 C 3.515644 2.520375 1.533304 2.544694 3.520845 12 C 2.543717 1.535146 2.520937 3.518228 3.521902 13 C 3.814400 2.441362 2.835762 4.199255 4.612809 14 H 2.862908 2.192923 3.503465 4.383381 4.091069 15 H 4.631842 3.278988 3.851032 5.242524 5.574511 16 H 5.242369 3.852599 3.279584 4.634267 5.575622 17 H 4.384192 3.505660 2.195056 2.867400 4.093480 18 C 3.487573 2.931968 2.495476 2.948899 3.513903 19 H 4.585576 3.951677 3.469181 3.973013 4.607403 20 H 3.444977 3.330350 2.741010 2.572266 3.077646 21 C 2.945978 2.496104 2.931685 3.491210 3.514705 22 H 3.971259 3.469693 3.950251 4.589324 4.609301 23 H 2.571698 2.743702 3.333226 3.452126 3.081924 6 7 8 9 10 6 H 0.000000 7 H 2.358567 0.000000 8 O 4.323743 2.878373 0.000000 9 O 2.880329 4.326911 4.417024 0.000000 10 C 3.270536 2.742191 4.625166 5.223959 0.000000 11 C 3.297126 2.187915 3.218748 4.659671 1.506437 12 C 2.187573 3.296683 4.664582 3.213306 2.394653 13 C 2.742127 3.268634 5.227328 4.620231 1.344357 14 H 2.510554 4.202174 5.569047 3.115524 3.358804 15 H 3.306923 4.139679 6.292447 5.284227 2.175708 16 H 4.142989 3.308576 5.289611 6.290112 1.092839 17 H 4.206126 2.515895 3.124889 5.567810 2.192985 18 C 3.962832 3.479679 3.598391 4.428572 2.449556 19 H 4.921637 4.334361 4.460187 5.474856 2.732612 20 H 4.423015 3.758986 2.965338 4.348025 3.429328 21 C 3.478584 3.962761 4.437717 3.588261 2.836619 22 H 4.332724 4.919891 5.484918 4.450938 3.246582 23 H 3.759387 4.426104 4.360592 2.954931 3.855160 11 12 13 14 15 11 C 0.000000 12 C 2.579261 0.000000 13 C 2.394949 1.505291 0.000000 14 H 3.697224 1.118286 2.192636 0.000000 15 H 3.447227 2.255568 1.092879 2.476131 0.000000 16 H 2.257121 3.446701 2.175686 4.336948 2.632723 17 H 1.119357 3.698228 3.359138 4.815885 4.337323 18 C 1.536222 2.509491 2.837713 3.490138 3.844981 19 H 2.176513 3.268793 3.251107 4.171845 4.108892 20 H 2.179741 3.271738 3.855037 4.186728 4.893840 21 C 2.508770 1.535930 2.448562 2.197894 3.279888 22 H 3.266367 2.175148 2.729067 2.509815 3.283716 23 H 3.272626 2.180262 3.428677 2.533062 4.226669 16 17 18 19 20 16 H 0.000000 17 H 2.476385 0.000000 18 C 3.280300 2.196969 0.000000 19 H 3.286316 2.507057 1.118934 0.000000 20 H 4.227555 2.533171 1.120572 1.807240 0.000000 21 C 3.843143 3.489322 1.526099 2.184050 2.185991 22 H 4.102645 4.168047 2.183414 2.304090 2.930949 23 H 4.893224 4.188269 2.186103 2.929542 2.308713 21 22 23 21 C 0.000000 22 H 1.119298 0.000000 23 H 1.120392 1.807656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409639 -1.144433 -0.188093 2 6 0 0.090037 -0.773092 -0.822947 3 6 0 0.091512 0.777680 -0.818674 4 6 0 1.414976 1.141435 -0.185860 5 8 0 2.148899 -0.003631 0.138216 6 1 0 0.068159 -1.175414 -1.869199 7 1 0 0.070559 1.183148 -1.864702 8 8 0 1.964637 2.205085 0.046618 9 8 0 1.950631 -2.211917 0.048679 10 6 0 -2.342660 0.677489 -0.664579 11 6 0 -1.120676 1.291365 -0.032704 12 6 0 -1.125683 -1.287882 -0.039563 13 6 0 -2.344122 -0.666861 -0.668561 14 1 0 -1.157109 -2.405608 -0.055853 15 1 0 -3.135999 -1.309021 -1.062191 16 1 0 -3.133805 1.323685 -1.052931 17 1 0 -1.152298 2.410250 -0.040266 18 6 0 -1.037596 0.761055 1.406688 19 1 0 -1.908298 1.150883 1.991432 20 1 0 -0.103904 1.148659 1.890075 21 6 0 -1.041066 -0.765033 1.402155 22 1 0 -1.915941 -1.153177 1.982470 23 1 0 -0.110880 -1.160040 1.885891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968077 0.9002186 0.6725275 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 475.1615238144 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=899367. SCF Done: E(RAM1) = -0.159837229708 A.U. after 12 cycles Convg = 0.8141D-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 -0.000732779 0.000342421 -0.001952578 2 6 0.000559094 -0.000735561 0.000697181 3 6 -0.000713744 0.000935298 -0.000367310 4 6 -0.000373039 0.000143283 -0.002413381 5 8 0.000128922 0.000048443 0.001389078 6 1 0.000271424 0.000082537 0.000147496 7 1 0.000341609 -0.000130358 0.000659601 8 8 0.000192994 -0.000509649 0.001067137 9 8 0.000265199 -0.000074328 0.000801747 10 6 -0.001366436 0.000362123 0.000421113 11 6 0.002623617 -0.000458084 0.000883978 12 6 0.001012946 -0.000313934 0.000344208 13 6 -0.000726921 -0.000497289 0.000104915 14 1 -0.000190271 -0.000115260 -0.000121886 15 1 0.000048478 0.000076439 -0.000151617 16 1 -0.000063264 -0.000122415 -0.000182164 17 1 -0.000475069 0.000756214 -0.000390788 18 6 -0.000602395 0.000512192 -0.000686322 19 1 0.000082487 0.000026498 -0.000051062 20 1 -0.000020696 0.000070375 0.000048773 21 6 -0.000075397 -0.000339976 -0.000259311 22 1 -0.000102108 -0.000023589 -0.000007046 23 1 -0.000084652 -0.000035382 0.000018237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623617 RMS 0.000687192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001294611 RMS 0.000250854 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.08D-04 DEPred=-2.16D-04 R= 5.00D-01 Trust test= 5.00D-01 RLast= 1.35D-01 DXMaxT set to 6.33D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00503 0.00696 0.00727 0.01025 0.01416 Eigenvalues --- 0.01827 0.02066 0.02112 0.02530 0.02765 Eigenvalues --- 0.03228 0.03616 0.03777 0.04278 0.04357 Eigenvalues --- 0.04694 0.04979 0.05083 0.05148 0.05472 Eigenvalues --- 0.05693 0.06289 0.07654 0.07864 0.07932 Eigenvalues --- 0.07937 0.08277 0.08676 0.09234 0.10554 Eigenvalues --- 0.12053 0.15719 0.15911 0.16013 0.17577 Eigenvalues --- 0.19188 0.21322 0.24810 0.24917 0.25006 Eigenvalues --- 0.25531 0.27499 0.27623 0.29919 0.30270 Eigenvalues --- 0.30523 0.31377 0.31406 0.31489 0.31539 Eigenvalues --- 0.32057 0.32223 0.32353 0.32496 0.32862 Eigenvalues --- 0.34276 0.34323 0.40243 0.42092 0.44245 Eigenvalues --- 0.51016 0.95374 0.95533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.34129861D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50912 0.28601 0.20487 Iteration 1 RMS(Cart)= 0.00587534 RMS(Int)= 0.00006604 Iteration 2 RMS(Cart)= 0.00005040 RMS(Int)= 0.00003268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85485 0.00021 0.00144 -0.00138 0.00001 2.85486 R2 2.64184 0.00023 0.00018 0.00034 0.00049 2.64234 R3 2.30535 -0.00003 -0.00014 0.00013 -0.00002 2.30534 R4 2.93055 -0.00064 -0.00274 0.00025 -0.00249 2.92805 R5 2.11867 -0.00010 -0.00012 -0.00040 -0.00052 2.11815 R6 2.90101 -0.00026 -0.00325 0.00938 0.00613 2.90713 R7 2.85613 -0.00013 -0.00001 -0.00106 -0.00103 2.85510 R8 2.12039 -0.00056 -0.00154 -0.00014 -0.00167 2.11871 R9 2.89753 0.00024 0.00356 -0.00104 0.00252 2.90005 R10 2.64213 0.00026 0.00092 -0.00043 0.00052 2.64265 R11 2.30479 0.00056 0.00020 0.00016 0.00036 2.30515 R12 2.84675 -0.00129 -0.00203 -0.00180 -0.00384 2.84292 R13 2.54047 -0.00053 0.00020 -0.00108 -0.00088 2.53958 R14 2.06517 0.00009 0.00060 -0.00042 0.00019 2.06535 R15 2.11528 -0.00077 -0.00085 -0.00111 -0.00196 2.11332 R16 2.90304 -0.00050 -0.00242 0.00041 -0.00202 2.90102 R17 2.84459 -0.00067 -0.00007 -0.00221 -0.00228 2.84231 R18 2.11325 -0.00012 0.00024 -0.00074 -0.00050 2.11275 R19 2.90249 -0.00038 -0.00089 -0.00110 -0.00198 2.90050 R20 2.06524 0.00013 0.00006 0.00019 0.00025 2.06550 R21 2.11448 0.00003 0.00070 -0.00062 0.00008 2.11456 R22 2.11757 0.00001 0.00051 -0.00046 0.00005 2.11763 R23 2.88391 -0.00058 -0.00017 -0.00136 -0.00153 2.88238 R24 2.11517 -0.00009 -0.00027 0.00015 -0.00012 2.11505 R25 2.11723 0.00007 0.00052 -0.00041 0.00011 2.11734 A1 1.93843 -0.00001 -0.00007 -0.00001 0.00005 1.93848 A2 2.32403 0.00018 0.00016 0.00038 0.00070 2.32473 A3 2.01999 -0.00014 0.00002 -0.00039 -0.00021 2.01978 A4 1.81709 0.00003 0.00000 0.00004 0.00003 1.81713 A5 1.89758 0.00011 0.00107 0.00188 0.00296 1.90054 A6 1.97672 -0.00007 -0.00154 -0.00052 -0.00206 1.97466 A7 1.94060 0.00004 0.00268 -0.00078 0.00191 1.94251 A8 1.91206 0.00006 0.00080 -0.00086 -0.00005 1.91202 A9 1.91816 -0.00015 -0.00275 0.00021 -0.00255 1.91561 A10 1.81590 0.00022 0.00098 -0.00007 0.00097 1.81687 A11 1.93775 0.00022 0.00540 -0.00145 0.00398 1.94172 A12 1.91312 -0.00017 -0.00071 0.00042 -0.00030 1.91282 A13 1.89621 0.00007 0.00572 -0.00299 0.00280 1.89901 A14 1.97906 -0.00012 -0.00442 0.00161 -0.00283 1.97623 A15 1.91988 -0.00020 -0.00637 0.00225 -0.00414 1.91574 A16 1.93863 0.00000 -0.00029 0.00016 -0.00014 1.93849 A17 2.32449 0.00003 0.00133 -0.00051 0.00065 2.32513 A18 2.01915 0.00000 -0.00064 0.00121 0.00040 2.01955 A19 1.91413 -0.00022 -0.00037 -0.00022 -0.00051 1.91362 A20 1.99284 0.00019 0.00017 0.00065 0.00082 1.99366 A21 2.08902 -0.00018 0.00152 -0.00209 -0.00055 2.08847 A22 2.20118 -0.00001 -0.00164 0.00139 -0.00023 2.20095 A23 1.86477 -0.00019 -0.00284 0.00008 -0.00275 1.86203 A24 1.93237 -0.00024 -0.00597 0.00110 -0.00488 1.92749 A25 1.89852 -0.00015 0.00017 -0.00173 -0.00155 1.89696 A26 1.96230 0.00008 0.00311 -0.00099 0.00218 1.96448 A27 1.87152 0.00030 0.00242 0.00148 0.00391 1.87543 A28 1.93148 0.00019 0.00298 0.00001 0.00301 1.93450 A29 1.86443 -0.00022 -0.00108 -0.00163 -0.00270 1.86173 A30 1.92836 -0.00010 -0.00135 -0.00056 -0.00190 1.92645 A31 1.89781 -0.00003 0.00107 -0.00338 -0.00232 1.89549 A32 1.96440 0.00010 0.00035 0.00142 0.00176 1.96616 A33 1.87170 0.00024 0.00123 0.00219 0.00342 1.87512 A34 1.93421 0.00002 -0.00017 0.00174 0.00158 1.93578 A35 1.99373 -0.00003 -0.00083 0.00111 0.00028 1.99401 A36 2.20116 0.00001 -0.00065 0.00035 -0.00030 2.20086 A37 2.08816 0.00002 0.00152 -0.00147 0.00006 2.08822 A38 1.90424 -0.00009 0.00104 -0.00174 -0.00070 1.90354 A39 1.90693 0.00005 0.00166 -0.00115 0.00051 1.90745 A40 1.92015 0.00010 0.00016 0.00088 0.00105 1.92120 A41 1.87805 0.00005 -0.00178 0.00192 0.00015 1.87820 A42 1.92642 -0.00009 -0.00054 -0.00015 -0.00068 1.92573 A43 1.92738 -0.00003 -0.00056 0.00020 -0.00035 1.92703 A44 1.92125 -0.00012 -0.00056 0.00038 -0.00017 1.92107 A45 1.90239 0.00008 0.00061 -0.00010 0.00051 1.90290 A46 1.90816 0.00003 0.00115 -0.00135 -0.00020 1.90796 A47 1.92518 -0.00004 0.00027 0.00014 0.00040 1.92558 A48 1.92771 0.00007 -0.00026 -0.00038 -0.00064 1.92707 A49 1.87845 -0.00002 -0.00120 0.00131 0.00012 1.87857 D1 -0.02241 0.00033 0.01107 -0.00347 0.00760 -0.01481 D2 2.04758 0.00045 0.01470 -0.00346 0.01123 2.05881 D3 -2.09805 0.00028 0.01091 -0.00218 0.00872 -2.08933 D4 -3.11993 -0.00045 -0.01083 -0.00310 -0.01392 -3.13386 D5 -1.04995 -0.00033 -0.00720 -0.00309 -0.01030 -1.06025 D6 1.08761 -0.00050 -0.01099 -0.00181 -0.01281 1.07480 D7 0.03391 -0.00048 -0.01763 0.00335 -0.01428 0.01963 D8 3.13983 0.00016 0.00011 0.00307 0.00316 -3.14020 D9 0.00343 -0.00008 -0.00092 0.00224 0.00132 0.00475 D10 2.04010 0.00022 0.00905 -0.00199 0.00704 2.04715 D11 -2.11843 0.00001 0.00409 0.00016 0.00425 -2.11418 D12 -2.03686 -0.00025 -0.00348 0.00038 -0.00310 -2.03996 D13 -0.00019 0.00006 0.00648 -0.00385 0.00262 0.00244 D14 2.12447 -0.00015 0.00153 -0.00170 -0.00017 2.12430 D15 2.12267 -0.00012 -0.00232 0.00121 -0.00112 2.12156 D16 -2.12384 0.00018 0.00764 -0.00302 0.00461 -2.11923 D17 0.00081 -0.00003 0.00269 -0.00087 0.00181 0.00263 D18 2.99323 0.00007 -0.00056 -0.00126 -0.00182 2.99142 D19 -1.14789 -0.00002 -0.00162 -0.00090 -0.00252 -1.15041 D20 0.97847 -0.00008 -0.00197 -0.00128 -0.00326 0.97521 D21 0.97321 0.00004 -0.00016 -0.00044 -0.00059 0.97263 D22 3.11527 -0.00005 -0.00122 -0.00008 -0.00129 3.11398 D23 -1.04155 -0.00011 -0.00157 -0.00046 -0.00203 -1.04358 D24 -1.16387 0.00005 -0.00223 0.00096 -0.00128 -1.16515 D25 0.97819 -0.00004 -0.00329 0.00132 -0.00198 0.97621 D26 3.10455 -0.00010 -0.00365 0.00093 -0.00272 3.10183 D27 0.01643 -0.00019 -0.00947 -0.00042 -0.00990 0.00653 D28 3.10867 0.00069 0.01049 0.02272 0.03319 -3.14133 D29 -2.04900 -0.00059 -0.01904 0.00269 -0.01631 -2.06531 D30 1.04324 0.00029 0.00092 0.02583 0.02678 1.07001 D31 2.09382 -0.00031 -0.01203 0.00089 -0.01113 2.08269 D32 -1.09712 0.00057 0.00793 0.02403 0.03196 -1.06516 D33 -0.97398 -0.00010 -0.00336 0.00046 -0.00290 -0.97688 D34 -3.11609 0.00007 -0.00187 0.00096 -0.00089 -3.11699 D35 1.04111 0.00008 -0.00193 0.00138 -0.00054 1.04057 D36 -2.99461 -0.00019 -0.00147 -0.00070 -0.00221 -2.99683 D37 1.14645 -0.00003 0.00002 -0.00020 -0.00020 1.14625 D38 -0.97953 -0.00002 -0.00003 0.00022 0.00015 -0.97938 D39 1.16136 -0.00005 -0.00124 0.00039 -0.00084 1.16053 D40 -0.98076 0.00011 0.00026 0.00089 0.00117 -0.97958 D41 -3.10674 0.00012 0.00020 0.00131 0.00153 -3.10521 D42 -0.03150 0.00042 0.01698 -0.00178 0.01521 -0.01628 D43 -3.13316 -0.00029 0.00081 -0.02045 -0.01965 3.13038 D44 1.02348 0.00017 0.00060 0.00259 0.00320 1.02668 D45 -3.13638 -0.00020 -0.00682 0.00341 -0.00338 -3.13976 D46 -1.00961 0.00029 0.00064 0.00381 0.00444 -1.00517 D47 -2.13519 0.00018 0.00616 -0.00031 0.00584 -2.12935 D48 -0.01186 -0.00020 -0.00126 0.00051 -0.00074 -0.01260 D49 2.11491 0.00030 0.00619 0.00091 0.00708 2.12199 D50 0.00124 -0.00002 0.00088 -0.00142 -0.00054 0.00070 D51 3.12505 -0.00003 0.00482 -0.00228 0.00255 3.12760 D52 -3.12199 -0.00003 -0.00510 0.00174 -0.00337 -3.12536 D53 0.00182 -0.00003 -0.00116 0.00088 -0.00028 0.00154 D54 3.12044 -0.00004 -0.00079 -0.00088 -0.00168 3.11877 D55 1.07158 -0.00008 -0.00020 -0.00154 -0.00175 1.06983 D56 -1.04703 -0.00014 -0.00069 -0.00161 -0.00231 -1.04934 D57 -1.15203 -0.00018 -0.00277 -0.00087 -0.00363 -1.15566 D58 3.08230 -0.00022 -0.00218 -0.00154 -0.00371 3.07859 D59 0.96368 -0.00028 -0.00266 -0.00161 -0.00427 0.95942 D60 0.99392 0.00023 0.00463 -0.00112 0.00350 0.99742 D61 -1.05495 0.00019 0.00522 -0.00178 0.00343 -1.05152 D62 3.10963 0.00013 0.00474 -0.00186 0.00287 3.11250 D63 -1.02449 -0.00016 -0.00243 0.00204 -0.00040 -1.02489 D64 2.13363 -0.00016 -0.00609 0.00282 -0.00327 2.13036 D65 3.13931 0.00006 -0.00025 0.00296 0.00271 -3.14117 D66 0.01424 0.00006 -0.00391 0.00374 -0.00016 0.01408 D67 1.00771 -0.00018 -0.00113 -0.00161 -0.00275 1.00496 D68 -2.11736 -0.00018 -0.00479 -0.00082 -0.00561 -2.12298 D69 1.04567 0.00010 -0.00135 0.00132 -0.00003 1.04564 D70 -3.12383 0.00003 -0.00099 0.00167 0.00068 -3.12315 D71 -1.07484 0.00007 -0.00142 0.00242 0.00100 -1.07384 D72 -0.96439 0.00025 -0.00127 0.00379 0.00252 -0.96187 D73 1.14930 0.00018 -0.00090 0.00413 0.00323 1.15253 D74 -3.08490 0.00022 -0.00134 0.00489 0.00355 -3.08135 D75 -3.11472 -0.00003 -0.00243 -0.00048 -0.00292 -3.11764 D76 -1.00103 -0.00011 -0.00207 -0.00014 -0.00221 -1.00324 D77 1.04796 -0.00007 -0.00250 0.00062 -0.00188 1.04607 D78 0.00056 0.00007 0.00294 -0.00181 0.00113 0.00169 D79 -2.09943 0.00008 0.00237 -0.00202 0.00035 -2.09908 D80 2.10937 0.00008 0.00385 -0.00349 0.00036 2.10972 D81 2.10294 -0.00003 0.00400 -0.00350 0.00050 2.10344 D82 0.00295 -0.00002 0.00343 -0.00371 -0.00028 0.00267 D83 -2.07144 -0.00002 0.00490 -0.00518 -0.00027 -2.07171 D84 -2.10579 -0.00004 0.00112 -0.00108 0.00004 -2.10575 D85 2.07741 -0.00004 0.00055 -0.00129 -0.00074 2.07666 D86 0.00302 -0.00003 0.00203 -0.00276 -0.00074 0.00228 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.037453 0.001800 NO RMS Displacement 0.005882 0.001200 NO Predicted change in Energy=-7.609220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416360 1.137759 -0.206267 2 6 0 -0.091450 0.772573 -0.833606 3 6 0 -0.086023 -0.776872 -0.830055 4 6 0 -1.411521 -1.148137 -0.207236 5 8 0 -2.148411 -0.006781 0.124297 6 1 0 -0.060712 1.177404 -1.878369 7 1 0 -0.049873 -1.185544 -1.873468 8 8 0 -1.945197 -2.215069 0.047396 9 8 0 -1.958769 2.202518 0.039327 10 6 0 2.343324 -0.667831 -0.655264 11 6 0 1.121663 -1.285529 -0.031381 12 6 0 1.118021 1.293442 -0.038296 13 6 0 2.340962 0.676050 -0.659195 14 1 0 1.143597 2.411029 -0.056092 15 1 0 3.132483 1.320304 -1.050485 16 1 0 3.137603 -1.311605 -1.041516 17 1 0 1.153569 -2.403351 -0.041218 18 6 0 1.020039 -0.754723 1.405499 19 1 0 1.885402 -1.141605 2.000126 20 1 0 0.082091 -1.144688 1.878704 21 6 0 1.019334 0.770559 1.401396 22 1 0 1.886169 1.161358 1.991786 23 1 0 0.082243 1.162200 1.874564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510729 0.000000 3 C 2.413446 1.549459 0.000000 4 C 2.285902 2.413308 1.510856 0.000000 5 O 1.398264 2.399179 2.399431 1.398433 0.000000 6 H 2.152970 1.120876 2.217836 3.166309 3.125932 7 H 3.169319 2.217490 1.121174 2.152165 3.128003 8 O 3.403743 3.624714 2.508956 1.219832 2.218951 9 O 1.219932 2.508712 3.624881 3.403992 2.219051 10 C 4.194876 2.834554 2.438067 3.811861 4.606559 11 C 3.513471 2.520118 1.534640 2.542995 3.514657 12 C 2.544708 1.538389 2.522460 3.519720 3.519459 13 C 3.812583 2.440566 2.833802 4.196791 4.608100 14 H 2.863067 2.194175 3.503383 4.383963 4.088479 15 H 4.630119 3.277315 3.847794 5.239489 5.570378 16 H 5.237901 3.848871 3.274511 4.627880 5.568090 17 H 4.378498 3.502063 2.191869 2.860561 4.083382 18 C 3.480707 2.929442 2.494306 2.944176 3.498567 19 H 4.578788 3.949944 3.468352 3.967642 4.591100 20 H 3.435408 3.326054 2.738782 2.565547 3.057436 21 C 2.941432 2.495812 2.931847 3.489720 3.502834 22 H 3.967202 3.470586 3.950830 4.587398 4.596727 23 H 2.564423 2.741562 3.332158 3.450055 3.066883 6 7 8 9 10 6 H 0.000000 7 H 2.362978 0.000000 8 O 4.332289 2.888233 0.000000 9 O 2.886353 4.333778 4.417615 0.000000 10 C 3.268068 2.734857 4.612927 5.218177 0.000000 11 C 3.297790 2.185356 3.205602 4.654088 1.504406 12 C 2.188320 3.298060 4.658358 3.209218 2.393452 13 C 2.739668 3.264366 5.218141 4.615812 1.343889 14 H 2.508562 4.202685 5.563465 3.110829 3.358234 15 H 3.301865 4.133276 6.283872 5.280800 2.175236 16 H 4.138201 3.296671 5.276062 6.284130 1.092938 17 H 4.203738 2.507682 3.105745 5.559421 2.191940 18 C 3.960420 3.475909 3.573469 4.414181 2.450587 19 H 4.920151 4.330352 4.431587 5.459445 2.735918 20 H 4.419061 3.754714 2.934161 4.330382 3.429513 21 C 3.476906 3.961600 4.419925 3.574190 2.837563 22 H 4.332286 4.918983 5.464456 4.436176 3.249892 23 H 3.755685 4.424601 4.342235 2.935317 3.855066 11 12 13 14 15 11 C 0.000000 12 C 2.578983 0.000000 13 C 2.393456 1.504086 0.000000 14 H 3.696706 1.118021 2.192616 0.000000 15 H 3.445626 2.254619 1.093013 2.476725 0.000000 16 H 2.255009 3.445494 2.175219 4.336487 2.631929 17 H 1.118321 3.696966 3.357754 4.814414 4.335935 18 C 1.535156 2.507812 2.838117 3.489054 3.847078 19 H 2.175093 3.267031 3.253212 4.171272 4.113689 20 H 2.179213 3.269942 3.854674 4.184896 4.895021 21 C 2.508150 1.534880 2.449829 2.197920 3.283190 22 H 3.265720 2.174564 2.733140 2.511353 3.291500 23 H 3.271757 2.179241 3.429006 2.532484 4.229051 16 17 18 19 20 16 H 0.000000 17 H 2.475661 0.000000 18 C 3.283606 2.197452 0.000000 19 H 3.293704 2.508917 1.118978 0.000000 20 H 4.229858 2.533455 1.120600 1.807396 0.000000 21 C 3.845814 3.488963 1.525288 2.182870 2.185045 22 H 4.108838 4.168568 2.182952 2.302978 2.930074 23 H 4.894737 4.187017 2.184966 2.928253 2.306892 21 22 23 21 C 0.000000 22 H 1.119235 0.000000 23 H 1.120451 1.807730 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409281 -1.143825 -0.196395 2 6 0 0.087629 -0.773951 -0.827846 3 6 0 0.088538 0.775507 -0.826095 4 6 0 1.413806 1.142069 -0.200011 5 8 0 2.145090 -0.001906 0.134889 6 1 0 0.058141 -1.179867 -1.872223 7 1 0 0.056966 1.183109 -1.870075 8 8 0 1.951138 2.207103 0.054877 9 8 0 1.946639 -2.210508 0.051936 10 6 0 -2.341713 0.676613 -0.657952 11 6 0 -1.119273 1.290031 -0.031377 12 6 0 -1.126174 -1.288940 -0.035311 13 6 0 -2.344843 -0.667271 -0.660327 14 1 0 -1.156278 -2.406432 -0.051890 15 1 0 -3.137905 -1.308735 -1.053080 16 1 0 -3.132270 1.323181 -1.047157 17 1 0 -1.146572 2.407963 -0.042591 18 6 0 -1.023823 0.760486 1.406390 19 1 0 -1.889245 1.151598 1.998157 20 1 0 -0.085606 1.147160 1.881759 21 6 0 -1.029353 -0.764790 1.404047 22 1 0 -1.899421 -1.151351 1.992468 23 1 0 -0.095195 -1.159712 1.880277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962741 0.9035381 0.6745550 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 475.4009735210 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=899367. SCF Done: E(RAM1) = -0.159896178746 A.U. after 12 cycles Convg = 0.3439D-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 -0.000056290 0.000245308 -0.000302892 2 6 0.001253701 0.000368415 0.000781384 3 6 -0.000800898 0.000384947 -0.001075525 4 6 0.000591711 0.000022818 0.001377497 5 8 -0.000349868 -0.000072372 -0.000250302 6 1 0.000136153 0.000021670 0.000081161 7 1 0.000163347 0.000040504 0.000025514 8 8 -0.000286205 -0.000083118 -0.000409641 9 8 0.000015604 -0.000077423 0.000149092 10 6 0.000015493 -0.000082463 0.000114430 11 6 0.000711669 -0.000477526 0.000417798 12 6 -0.001129741 -0.000499477 -0.000781110 13 6 -0.000029184 0.000207719 -0.000091750 14 1 -0.000098411 -0.000025190 -0.000062782 15 1 0.000070149 0.000055217 -0.000083444 16 1 0.000050412 -0.000089330 -0.000142326 17 1 -0.000134530 0.000034338 -0.000043039 18 6 -0.000081727 -0.000010623 0.000008813 19 1 0.000088629 -0.000045066 0.000054790 20 1 -0.000043265 -0.000022231 0.000063572 21 6 0.000051260 0.000041112 0.000030333 22 1 -0.000049138 0.000005163 0.000040297 23 1 -0.000088870 0.000057606 0.000098128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377497 RMS 0.000389213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001247610 RMS 0.000143068 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.89D-05 DEPred=-7.61D-05 R= 7.75D-01 SS= 1.41D+00 RLast= 7.52D-02 DXNew= 1.0644D+00 2.2569D-01 Trust test= 7.75D-01 RLast= 7.52D-02 DXMaxT set to 6.33D-01 ITU= 1 0 0 1 1 0 Eigenvalues --- 0.00493 0.00697 0.00968 0.01009 0.01415 Eigenvalues --- 0.01831 0.02076 0.02144 0.02783 0.03135 Eigenvalues --- 0.03291 0.03622 0.04011 0.04282 0.04441 Eigenvalues --- 0.04773 0.05016 0.05074 0.05151 0.05415 Eigenvalues --- 0.05691 0.06311 0.07710 0.07906 0.07935 Eigenvalues --- 0.07940 0.08384 0.08640 0.09290 0.10781 Eigenvalues --- 0.12084 0.15791 0.15867 0.16007 0.19181 Eigenvalues --- 0.20926 0.21606 0.24881 0.24887 0.25127 Eigenvalues --- 0.26882 0.27520 0.28179 0.29978 0.30183 Eigenvalues --- 0.30629 0.31389 0.31434 0.31523 0.31542 Eigenvalues --- 0.32078 0.32216 0.32350 0.32487 0.33225 Eigenvalues --- 0.34298 0.34450 0.40240 0.42095 0.44260 Eigenvalues --- 0.51270 0.95338 0.95437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.29225119D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54086 0.21756 0.12946 0.11213 Iteration 1 RMS(Cart)= 0.00182265 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85486 0.00016 0.00072 -0.00007 0.00065 2.85552 R2 2.64234 0.00016 -0.00013 0.00040 0.00027 2.64261 R3 2.30534 -0.00004 -0.00007 0.00002 -0.00005 2.30529 R4 2.92805 -0.00001 -0.00033 -0.00029 -0.00062 2.92743 R5 2.11815 -0.00006 0.00017 -0.00013 0.00004 2.11819 R6 2.90713 -0.00125 -0.00429 0.00126 -0.00303 2.90411 R7 2.85510 0.00018 0.00043 -0.00018 0.00026 2.85536 R8 2.11871 -0.00003 -0.00006 -0.00039 -0.00045 2.11826 R9 2.90005 0.00048 0.00056 0.00239 0.00295 2.90300 R10 2.64265 0.00003 0.00024 0.00003 0.00028 2.64293 R11 2.30515 0.00011 -0.00006 0.00022 0.00016 2.30531 R12 2.84292 0.00002 0.00063 -0.00113 -0.00050 2.84242 R13 2.53958 0.00019 0.00049 -0.00035 0.00014 2.53972 R14 2.06535 0.00014 0.00022 0.00006 0.00029 2.06564 R15 2.11332 -0.00004 0.00042 -0.00089 -0.00047 2.11285 R16 2.90102 0.00009 -0.00037 0.00010 -0.00027 2.90076 R17 2.84231 0.00013 0.00095 -0.00078 0.00017 2.84248 R18 2.11275 -0.00003 0.00034 -0.00024 0.00011 2.11286 R19 2.90050 0.00023 0.00040 -0.00007 0.00033 2.90083 R20 2.06550 0.00011 -0.00008 0.00029 0.00021 2.06570 R21 2.11456 0.00011 0.00032 -0.00006 0.00026 2.11482 R22 2.11763 0.00007 0.00024 -0.00006 0.00017 2.11780 R23 2.88238 0.00014 0.00059 -0.00066 -0.00008 2.88230 R24 2.11505 -0.00001 -0.00008 -0.00003 -0.00011 2.11493 R25 2.11734 0.00014 0.00021 0.00009 0.00030 2.11764 A1 1.93848 0.00007 -0.00006 0.00002 0.00001 1.93849 A2 2.32473 0.00006 -0.00023 0.00047 0.00030 2.32503 A3 2.01978 -0.00013 0.00010 -0.00039 -0.00022 2.01956 A4 1.81713 -0.00008 -0.00002 -0.00005 -0.00008 1.81705 A5 1.90054 0.00002 -0.00071 0.00061 -0.00009 1.90045 A6 1.97466 0.00000 0.00007 0.00083 0.00090 1.97556 A7 1.94251 -0.00002 0.00054 -0.00075 -0.00021 1.94230 A8 1.91202 0.00022 0.00042 0.00005 0.00047 1.91249 A9 1.91561 -0.00013 -0.00029 -0.00066 -0.00095 1.91466 A10 1.81687 0.00008 0.00008 0.00020 0.00029 1.81716 A11 1.94172 0.00001 0.00099 -0.00036 0.00065 1.94238 A12 1.91282 -0.00009 -0.00020 -0.00022 -0.00042 1.91240 A13 1.89901 0.00012 0.00171 0.00033 0.00208 1.90109 A14 1.97623 -0.00010 -0.00103 -0.00013 -0.00116 1.97507 A15 1.91574 -0.00001 -0.00146 0.00016 -0.00131 1.91443 A16 1.93849 -0.00001 -0.00010 -0.00002 -0.00010 1.93839 A17 2.32513 0.00005 0.00039 -0.00025 0.00017 2.32530 A18 2.01955 -0.00004 -0.00051 0.00024 -0.00025 2.01930 A19 1.91362 -0.00006 0.00003 -0.00022 -0.00018 1.91344 A20 1.99366 -0.00008 -0.00026 0.00034 0.00008 1.99374 A21 2.08847 0.00003 0.00102 -0.00099 0.00004 2.08851 A22 2.20095 0.00005 -0.00075 0.00065 -0.00009 2.20087 A23 1.86203 -0.00020 -0.00026 -0.00052 -0.00078 1.86125 A24 1.92749 0.00012 -0.00093 -0.00062 -0.00155 1.92594 A25 1.89696 -0.00013 0.00078 -0.00141 -0.00063 1.89633 A26 1.96448 0.00002 0.00064 0.00047 0.00114 1.96562 A27 1.87543 0.00018 -0.00047 0.00123 0.00077 1.87620 A28 1.93450 0.00000 0.00021 0.00077 0.00099 1.93549 A29 1.86173 0.00005 0.00061 -0.00123 -0.00062 1.86111 A30 1.92645 -0.00016 0.00016 -0.00075 -0.00059 1.92586 A31 1.89549 0.00011 0.00153 -0.00044 0.00109 1.89658 A32 1.96616 -0.00001 -0.00057 0.00042 -0.00015 1.96601 A33 1.87512 0.00001 -0.00086 0.00138 0.00052 1.87564 A34 1.93578 0.00002 -0.00076 0.00057 -0.00018 1.93560 A35 1.99401 0.00001 -0.00055 0.00027 -0.00028 1.99374 A36 2.20086 -0.00002 -0.00020 0.00021 0.00000 2.20087 A37 2.08822 0.00001 0.00075 -0.00046 0.00030 2.08851 A38 1.90354 -0.00004 0.00083 -0.00078 0.00006 1.90360 A39 1.90745 0.00009 0.00062 -0.00019 0.00043 1.90788 A40 1.92120 -0.00008 -0.00036 0.00029 -0.00007 1.92113 A41 1.87820 -0.00002 -0.00098 0.00077 -0.00021 1.87799 A42 1.92573 0.00010 0.00002 -0.00009 -0.00006 1.92567 A43 1.92703 -0.00006 -0.00013 -0.00001 -0.00014 1.92689 A44 1.92107 0.00001 -0.00021 0.00011 -0.00010 1.92098 A45 1.90290 0.00006 0.00009 0.00010 0.00019 1.90309 A46 1.90796 -0.00003 0.00067 -0.00034 0.00033 1.90829 A47 1.92558 -0.00003 -0.00003 -0.00003 -0.00006 1.92552 A48 1.92707 0.00002 0.00014 -0.00011 0.00003 1.92711 A49 1.87857 -0.00003 -0.00066 0.00027 -0.00039 1.87818 D1 -0.01481 0.00009 0.00170 0.00081 0.00252 -0.01229 D2 2.05881 0.00004 0.00199 0.00021 0.00219 2.06100 D3 -2.08933 -0.00011 0.00116 0.00036 0.00152 -2.08781 D4 -3.13386 0.00004 0.00165 -0.00521 -0.00356 -3.13741 D5 -1.06025 -0.00002 0.00194 -0.00582 -0.00388 -1.06413 D6 1.07480 -0.00017 0.00111 -0.00566 -0.00455 1.07025 D7 0.01963 0.00006 -0.00183 0.00325 0.00141 0.02105 D8 -3.14020 0.00011 -0.00179 0.00813 0.00633 -3.13387 D9 0.00475 -0.00020 -0.00093 -0.00415 -0.00508 -0.00032 D10 2.04715 -0.00001 0.00167 -0.00382 -0.00215 2.04499 D11 -2.11418 -0.00008 0.00035 -0.00400 -0.00366 -2.11783 D12 -2.03996 -0.00016 -0.00036 -0.00448 -0.00483 -2.04479 D13 0.00244 0.00003 0.00224 -0.00414 -0.00191 0.00053 D14 2.12430 -0.00004 0.00091 -0.00432 -0.00341 2.12089 D15 2.12156 -0.00014 -0.00063 -0.00319 -0.00382 2.11774 D16 -2.11923 0.00005 0.00197 -0.00285 -0.00089 -2.12012 D17 0.00263 -0.00002 0.00064 -0.00303 -0.00239 0.00024 D18 2.99142 0.00011 0.00042 0.00276 0.00318 2.99460 D19 -1.15041 0.00004 0.00021 0.00204 0.00225 -1.14816 D20 0.97521 0.00003 0.00035 0.00200 0.00235 0.97756 D21 0.97263 0.00008 0.00012 0.00230 0.00242 0.97505 D22 3.11398 0.00000 -0.00009 0.00158 0.00150 3.11548 D23 -1.04358 -0.00001 0.00005 0.00154 0.00160 -1.04198 D24 -1.16515 0.00004 -0.00063 0.00363 0.00299 -1.16215 D25 0.97621 -0.00004 -0.00084 0.00291 0.00207 0.97828 D26 3.10183 -0.00005 -0.00070 0.00287 0.00217 3.10400 D27 0.00653 0.00025 -0.00009 0.00642 0.00632 0.01285 D28 -3.14133 -0.00016 -0.01036 0.00006 -0.01031 3.13155 D29 -2.06531 0.00014 -0.00216 0.00656 0.00442 -2.06089 D30 1.07001 -0.00027 -0.01243 0.00021 -0.01220 1.05781 D31 2.08269 0.00013 -0.00082 0.00620 0.00538 2.08808 D32 -1.06516 -0.00028 -0.01109 -0.00015 -0.01124 -1.07641 D33 -0.97688 -0.00003 -0.00050 0.00182 0.00132 -0.97556 D34 -3.11699 0.00001 -0.00061 0.00195 0.00135 -3.11564 D35 1.04057 0.00001 -0.00079 0.00229 0.00150 1.04207 D36 -2.99683 0.00000 0.00015 0.00180 0.00193 -2.99489 D37 1.14625 0.00003 0.00004 0.00192 0.00196 1.14821 D38 -0.97938 0.00004 -0.00015 0.00226 0.00211 -0.97727 D39 1.16053 -0.00008 -0.00033 0.00134 0.00101 1.16154 D40 -0.97958 -0.00005 -0.00044 0.00146 0.00103 -0.97855 D41 -3.10521 -0.00004 -0.00063 0.00181 0.00119 -3.10402 D42 -0.01628 -0.00020 0.00118 -0.00618 -0.00499 -0.02127 D43 3.13038 0.00014 0.00948 -0.00103 0.00845 3.13883 D44 1.02668 -0.00015 -0.00107 0.00101 -0.00006 1.02662 D45 -3.13976 -0.00012 -0.00201 0.00018 -0.00182 -3.14158 D46 -1.00517 0.00001 -0.00160 0.00229 0.00068 -1.00449 D47 -2.12935 -0.00009 0.00059 0.00139 0.00198 -2.12737 D48 -0.01260 -0.00006 -0.00035 0.00056 0.00022 -0.01238 D49 2.12199 0.00008 0.00006 0.00267 0.00272 2.12471 D50 0.00070 -0.00007 0.00069 -0.00148 -0.00078 -0.00008 D51 3.12760 -0.00003 0.00134 -0.00001 0.00134 3.12895 D52 -3.12536 -0.00014 -0.00110 -0.00187 -0.00297 -3.12834 D53 0.00154 -0.00010 -0.00045 -0.00040 -0.00085 0.00069 D54 3.11877 0.00013 0.00030 0.00069 0.00099 3.11976 D55 1.06983 0.00013 0.00064 0.00032 0.00096 1.07079 D56 -1.04934 0.00019 0.00064 0.00027 0.00091 -1.04843 D57 -1.15566 -0.00007 0.00014 0.00001 0.00016 -1.15550 D58 3.07859 -0.00008 0.00048 -0.00036 0.00013 3.07872 D59 0.95942 -0.00001 0.00048 -0.00041 0.00007 0.95949 D60 0.99742 0.00007 0.00082 0.00189 0.00271 1.00013 D61 -1.05152 0.00006 0.00116 0.00152 0.00268 -1.04884 D62 3.11250 0.00013 0.00116 0.00147 0.00262 3.11512 D63 -1.02489 -0.00014 -0.00103 -0.00008 -0.00112 -1.02601 D64 2.13036 -0.00018 -0.00163 -0.00145 -0.00309 2.12727 D65 -3.14117 0.00003 -0.00129 0.00142 0.00012 -3.14105 D66 0.01408 -0.00001 -0.00189 0.00005 -0.00185 0.01223 D67 1.00496 0.00001 0.00061 -0.00053 0.00008 1.00504 D68 -2.12298 -0.00003 0.00001 -0.00190 -0.00188 -2.12486 D69 1.04564 0.00010 -0.00072 0.00139 0.00067 1.04631 D70 -3.12315 0.00010 -0.00083 0.00148 0.00065 -3.12249 D71 -1.07384 0.00009 -0.00119 0.00167 0.00048 -1.07336 D72 -0.96187 -0.00002 -0.00175 0.00233 0.00058 -0.96129 D73 1.15253 -0.00001 -0.00186 0.00243 0.00056 1.15309 D74 -3.08135 -0.00003 -0.00222 0.00261 0.00039 -3.08096 D75 -3.11764 -0.00002 -0.00001 0.00054 0.00053 -3.11711 D76 -1.00324 -0.00001 -0.00012 0.00063 0.00051 -1.00272 D77 1.04607 -0.00003 -0.00048 0.00081 0.00034 1.04641 D78 0.00169 0.00008 0.00103 -0.00153 -0.00050 0.00120 D79 -2.09908 0.00001 0.00107 -0.00170 -0.00064 -2.09971 D80 2.10972 0.00006 0.00181 -0.00194 -0.00013 2.10959 D81 2.10344 0.00005 0.00185 -0.00236 -0.00051 2.10293 D82 0.00267 -0.00001 0.00189 -0.00254 -0.00065 0.00202 D83 -2.07171 0.00003 0.00263 -0.00278 -0.00015 -2.07186 D84 -2.10575 0.00005 0.00058 -0.00147 -0.00090 -2.10665 D85 2.07666 -0.00001 0.00061 -0.00165 -0.00104 2.07563 D86 0.00228 0.00003 0.00136 -0.00189 -0.00053 0.00175 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.008314 0.001800 NO RMS Displacement 0.001822 0.001200 NO Predicted change in Energy=-1.435000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416941 1.138871 -0.209550 2 6 0 -0.090375 0.772296 -0.833400 3 6 0 -0.086271 -0.776823 -0.829107 4 6 0 -1.410571 -1.147102 -0.202836 5 8 0 -2.149443 -0.005095 0.122610 6 1 0 -0.056812 1.176396 -1.878381 7 1 0 -0.049998 -1.186620 -1.871816 8 8 0 -1.948373 -2.213589 0.045310 9 8 0 -1.958089 2.203986 0.037149 10 6 0 2.343499 -0.667468 -0.655603 11 6 0 1.123219 -1.286035 -0.030512 12 6 0 1.116996 1.292659 -0.037665 13 6 0 2.340294 0.676487 -0.659290 14 1 0 1.141682 2.410324 -0.055318 15 1 0 3.130503 1.321369 -1.052505 16 1 0 3.137025 -1.310697 -1.044730 17 1 0 1.153891 -2.403631 -0.041718 18 6 0 1.021410 -0.755520 1.406311 19 1 0 1.887608 -1.141273 2.000713 20 1 0 0.084188 -1.146576 1.880274 21 6 0 1.018742 0.769718 1.402218 22 1 0 1.884873 1.161544 1.992847 23 1 0 0.081126 1.160239 1.875648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511074 0.000000 3 C 2.413383 1.549131 0.000000 4 C 2.285992 2.413425 1.510991 0.000000 5 O 1.398409 2.399594 2.399585 1.398580 0.000000 6 H 2.153219 1.120895 2.217410 3.168399 3.127137 7 H 3.168528 2.217497 1.120934 2.153652 3.127524 8 O 3.403875 3.624886 2.509248 1.219918 2.218975 9 O 1.219906 2.509173 3.624821 3.403992 2.219000 10 C 4.195561 2.833421 2.438410 3.811573 4.607698 11 C 3.516339 2.520748 1.536202 2.543441 3.517750 12 C 2.544411 1.536787 2.521306 3.516861 3.518447 13 C 3.812202 2.438780 2.833579 4.195572 4.608000 14 H 2.861281 2.192375 3.502074 4.380758 4.086246 15 H 4.628512 3.274681 3.847070 5.238000 5.569400 16 H 5.237988 3.847029 3.274317 4.627763 5.569024 17 H 4.380259 3.501638 2.191914 2.860296 4.085584 18 C 3.485008 2.930290 2.494896 2.942317 3.502190 19 H 4.583052 3.950489 3.469424 3.966567 4.595210 20 H 3.441515 3.328148 2.739802 2.563914 3.062918 21 C 2.943913 2.495623 2.931152 3.485966 3.503587 22 H 3.969010 3.469984 3.950456 4.583757 4.597231 23 H 2.567628 2.742053 3.331056 3.445154 3.067015 6 7 8 9 10 6 H 0.000000 7 H 2.363035 0.000000 8 O 4.332503 2.886843 0.000000 9 O 2.887914 4.333725 4.417594 0.000000 10 C 3.264431 2.734506 4.615401 5.218123 0.000000 11 C 3.297068 2.185572 3.209483 4.656102 1.504144 12 C 2.186224 3.297394 4.658019 3.208155 2.393377 13 C 2.735363 3.264183 5.219355 4.614583 1.343964 14 H 2.506496 4.202115 5.562296 3.108006 3.358200 15 H 3.295765 4.132417 6.284592 5.278269 2.175403 16 H 4.132941 3.294934 5.278700 6.283602 1.093091 17 H 4.201871 2.505938 3.109298 5.560645 2.192324 18 C 3.960311 3.475613 3.577416 4.417092 2.450951 19 H 4.919322 4.330457 4.437140 5.462210 2.736484 20 H 4.420810 3.754702 2.938863 4.335236 3.429971 21 C 3.476281 3.960905 4.420983 3.575201 2.838153 22 H 4.330908 4.918661 5.466095 4.436191 3.251140 23 H 3.756597 4.423622 4.341857 2.937326 3.855655 11 12 13 14 15 11 C 0.000000 12 C 2.578712 0.000000 13 C 2.393351 1.504176 0.000000 14 H 3.696489 1.118077 2.192634 0.000000 15 H 3.445608 2.254980 1.093123 2.477016 0.000000 16 H 2.254920 3.445600 2.175373 4.336626 2.632085 17 H 1.118072 3.696476 3.357987 4.813989 4.336393 18 C 1.535015 2.507836 2.838452 3.489039 3.848053 19 H 2.175114 3.266934 3.253428 4.171033 4.114794 20 H 2.179480 3.270328 3.855251 4.185254 4.896118 21 C 2.507938 1.535052 2.450512 2.197980 3.284740 22 H 3.265692 2.174812 2.734323 2.511327 3.294132 23 H 3.271645 2.179754 3.429835 2.533006 4.230690 16 17 18 19 20 16 H 0.000000 17 H 2.476562 0.000000 18 C 3.285065 2.197864 0.000000 19 H 3.296130 2.510659 1.119115 0.000000 20 H 4.231122 2.533476 1.120692 1.807445 0.000000 21 C 3.847442 3.489034 1.525246 2.182891 2.184974 22 H 4.111781 4.169444 2.182826 2.302833 2.929600 23 H 4.896188 4.186680 2.185073 2.928477 2.306822 21 22 23 21 C 0.000000 22 H 1.119175 0.000000 23 H 1.120609 1.807550 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410765 -1.143586 -0.197909 2 6 0 0.087443 -0.773922 -0.826805 3 6 0 0.088373 0.775208 -0.825546 4 6 0 1.411823 1.142404 -0.195673 5 8 0 2.145903 -0.001360 0.134413 6 1 0 0.055973 -1.179958 -1.871100 7 1 0 0.056838 1.183076 -1.869165 8 8 0 1.952285 2.207621 0.052150 9 8 0 1.947631 -2.209970 0.052634 10 6 0 -2.342293 0.674096 -0.659773 11 6 0 -1.122050 1.289916 -0.031903 12 6 0 -1.124207 -1.288794 -0.034008 13 6 0 -2.343456 -0.669867 -0.660829 14 1 0 -1.152478 -2.406406 -0.049563 15 1 0 -3.134475 -1.312944 -1.055366 16 1 0 -3.132446 1.319139 -1.052744 17 1 0 -1.149043 2.407581 -0.045388 18 6 0 -1.026659 0.761890 1.406277 19 1 0 -1.893529 1.151623 1.997091 20 1 0 -0.089718 1.150824 1.882537 21 6 0 -1.028947 -0.763354 1.405167 22 1 0 -1.898272 -1.151203 1.993724 23 1 0 -0.094159 -1.155994 1.882419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961888 0.9031577 0.6743927 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 475.3734358799 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=899367. SCF Done: E(RAM1) = -0.159907981266 A.U. after 11 cycles Convg = 0.4774D-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 0.000267501 0.000060690 0.000301429 2 6 0.000131605 0.000177313 0.000171742 3 6 0.000066318 -0.000056815 0.000182949 4 6 -0.000209925 -0.000006261 -0.000300405 5 8 0.000033135 -0.000071224 -0.000065127 6 1 0.000040816 0.000018203 -0.000021438 7 1 -0.000050889 -0.000011484 -0.000009924 8 8 0.000105438 0.000088651 0.000108217 9 8 -0.000048150 -0.000050425 -0.000106952 10 6 0.000150811 -0.000073692 0.000014546 11 6 -0.000119561 -0.000096199 -0.000040522 12 6 -0.000438200 -0.000066520 -0.000185426 13 6 0.000083195 0.000128027 -0.000100037 14 1 -0.000019202 0.000020025 0.000007052 15 1 0.000016826 0.000012347 0.000000143 16 1 0.000022148 -0.000025083 -0.000033019 17 1 -0.000019444 -0.000061251 0.000021954 18 6 -0.000033699 -0.000076728 0.000048367 19 1 0.000031968 -0.000025704 0.000007439 20 1 0.000006151 -0.000022510 0.000010912 21 6 0.000014057 0.000086440 -0.000029984 22 1 -0.000006449 0.000026156 0.000025278 23 1 -0.000024450 0.000026044 -0.000007197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438200 RMS 0.000109763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000384407 RMS 0.000051165 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.18D-05 DEPred=-1.43D-05 R= 8.22D-01 SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.0644D+00 9.2930D-02 Trust test= 8.22D-01 RLast= 3.10D-02 DXMaxT set to 6.33D-01 ITU= 1 1 0 0 1 1 0 Eigenvalues --- 0.00484 0.00697 0.00932 0.01297 0.01462 Eigenvalues --- 0.01831 0.02067 0.02141 0.02780 0.03119 Eigenvalues --- 0.03365 0.03702 0.04002 0.04259 0.04482 Eigenvalues --- 0.04932 0.05040 0.05093 0.05156 0.05404 Eigenvalues --- 0.05725 0.06306 0.07769 0.07924 0.07935 Eigenvalues --- 0.08044 0.08407 0.08686 0.09284 0.10660 Eigenvalues --- 0.12072 0.15728 0.15818 0.16005 0.19122 Eigenvalues --- 0.19207 0.21598 0.24854 0.24923 0.25137 Eigenvalues --- 0.26555 0.27524 0.27934 0.29978 0.30272 Eigenvalues --- 0.30718 0.31387 0.31399 0.31495 0.31545 Eigenvalues --- 0.32195 0.32276 0.32385 0.32599 0.33335 Eigenvalues --- 0.34278 0.34302 0.39914 0.42161 0.44169 Eigenvalues --- 0.51407 0.95391 0.95619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08790409D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67212 0.16742 0.07472 0.04520 0.04053 Iteration 1 RMS(Cart)= 0.00055894 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85552 -0.00011 0.00004 -0.00006 -0.00002 2.85550 R2 2.64261 0.00001 -0.00013 0.00019 0.00005 2.64266 R3 2.30529 -0.00004 -0.00001 -0.00003 -0.00004 2.30525 R4 2.92743 0.00012 0.00007 0.00019 0.00026 2.92769 R5 2.11819 0.00003 0.00005 0.00011 0.00015 2.11834 R6 2.90411 -0.00038 -0.00050 -0.00172 -0.00222 2.90188 R7 2.85536 -0.00005 0.00006 -0.00009 -0.00003 2.85533 R8 2.11826 0.00001 0.00012 -0.00013 -0.00001 2.11825 R9 2.90300 -0.00002 -0.00077 0.00166 0.00089 2.90389 R10 2.64293 -0.00009 0.00000 -0.00010 -0.00010 2.64283 R11 2.30531 -0.00010 -0.00007 0.00003 -0.00004 2.30527 R12 2.84242 0.00016 0.00037 0.00003 0.00040 2.84282 R13 2.53972 0.00016 0.00012 0.00016 0.00028 2.54001 R14 2.06564 0.00004 -0.00001 0.00014 0.00013 2.06577 R15 2.11285 0.00006 0.00029 -0.00022 0.00007 2.11292 R16 2.90076 0.00005 -0.00006 0.00028 0.00022 2.90098 R17 2.84248 0.00015 0.00027 0.00026 0.00053 2.84301 R18 2.11286 0.00002 0.00009 0.00005 0.00014 2.11299 R19 2.90083 0.00001 0.00002 0.00023 0.00025 2.90108 R20 2.06570 0.00002 -0.00010 0.00018 0.00008 2.06578 R21 2.11482 0.00004 0.00003 0.00009 0.00012 2.11494 R22 2.11780 0.00001 0.00003 0.00001 0.00004 2.11784 R23 2.88230 0.00015 0.00023 0.00013 0.00036 2.88266 R24 2.11493 0.00002 0.00001 0.00001 0.00001 2.11495 R25 2.11764 0.00003 -0.00002 0.00013 0.00011 2.11776 A1 1.93849 0.00000 -0.00003 0.00000 -0.00001 1.93848 A2 2.32503 0.00003 -0.00018 0.00025 0.00009 2.32512 A3 2.01956 -0.00003 0.00011 -0.00028 -0.00015 2.01941 A4 1.81705 -0.00002 0.00002 -0.00008 -0.00006 1.81699 A5 1.90045 0.00005 -0.00021 0.00039 0.00019 1.90065 A6 1.97556 -0.00006 -0.00028 0.00016 -0.00013 1.97543 A7 1.94230 -0.00001 0.00027 -0.00052 -0.00025 1.94205 A8 1.91249 0.00008 -0.00001 0.00028 0.00027 1.91277 A9 1.91466 -0.00004 0.00020 -0.00024 -0.00004 1.91462 A10 1.81716 -0.00001 -0.00006 0.00003 -0.00003 1.81714 A11 1.94238 0.00001 0.00016 -0.00015 0.00002 1.94240 A12 1.91240 -0.00002 0.00007 -0.00017 -0.00010 1.91230 A13 1.90109 -0.00003 -0.00006 -0.00029 -0.00033 1.90076 A14 1.97507 0.00004 0.00000 0.00048 0.00047 1.97554 A15 1.91443 0.00001 -0.00011 0.00009 -0.00003 1.91440 A16 1.93839 0.00000 0.00000 0.00001 0.00002 1.93842 A17 2.32530 0.00000 0.00009 -0.00006 0.00004 2.32534 A18 2.01930 0.00000 -0.00010 0.00010 0.00001 2.01930 A19 1.91344 0.00003 0.00007 -0.00003 0.00004 1.91347 A20 1.99374 -0.00004 -0.00011 0.00003 -0.00008 1.99366 A21 2.08851 0.00002 0.00035 -0.00034 0.00001 2.08852 A22 2.20087 0.00002 -0.00024 0.00032 0.00008 2.20094 A23 1.86125 -0.00002 0.00015 -0.00039 -0.00025 1.86100 A24 1.92594 0.00005 0.00015 -0.00014 0.00001 1.92595 A25 1.89633 -0.00005 0.00048 -0.00046 0.00002 1.89635 A26 1.96562 0.00000 -0.00013 0.00046 0.00034 1.96596 A27 1.87620 0.00003 -0.00040 0.00021 -0.00019 1.87601 A28 1.93549 -0.00001 -0.00024 0.00028 0.00005 1.93554 A29 1.86111 0.00002 0.00041 -0.00003 0.00037 1.86148 A30 1.92586 -0.00001 0.00024 -0.00027 -0.00003 1.92583 A31 1.89658 -0.00001 0.00017 -0.00006 0.00011 1.89669 A32 1.96601 -0.00001 -0.00015 0.00003 -0.00011 1.96590 A33 1.87564 0.00001 -0.00046 0.00046 0.00000 1.87565 A34 1.93560 0.00000 -0.00020 -0.00011 -0.00031 1.93529 A35 1.99374 -0.00001 -0.00010 0.00004 -0.00007 1.99367 A36 2.20087 0.00001 -0.00008 0.00012 0.00004 2.20091 A37 2.08851 0.00000 0.00017 -0.00015 0.00002 2.08853 A38 1.90360 -0.00001 0.00028 -0.00042 -0.00014 1.90346 A39 1.90788 0.00001 0.00008 0.00002 0.00010 1.90798 A40 1.92113 -0.00002 -0.00010 0.00002 -0.00008 1.92105 A41 1.87799 -0.00001 -0.00028 0.00021 -0.00007 1.87792 A42 1.92567 0.00004 0.00003 0.00003 0.00005 1.92572 A43 1.92689 0.00000 0.00000 0.00014 0.00014 1.92702 A44 1.92098 0.00002 -0.00005 0.00004 0.00000 1.92098 A45 1.90309 0.00000 -0.00003 0.00018 0.00015 1.90324 A46 1.90829 -0.00003 0.00013 -0.00031 -0.00018 1.90810 A47 1.92552 0.00001 0.00001 0.00014 0.00015 1.92567 A48 1.92711 0.00000 0.00004 0.00001 0.00004 1.92715 A49 1.87818 0.00000 -0.00011 -0.00006 -0.00016 1.87801 D1 -0.01229 -0.00005 -0.00022 -0.00162 -0.00184 -0.01413 D2 2.06100 -0.00005 0.00001 -0.00207 -0.00206 2.05893 D3 -2.08781 -0.00011 -0.00008 -0.00199 -0.00207 -2.08988 D4 -3.13741 0.00007 0.00176 0.00146 0.00322 -3.13419 D5 -1.06413 0.00007 0.00198 0.00101 0.00299 -1.06113 D6 1.07025 0.00001 0.00190 0.00109 0.00299 1.07324 D7 0.02105 0.00003 -0.00113 0.00286 0.00173 0.02277 D8 -3.13387 -0.00007 -0.00273 0.00037 -0.00236 -3.13623 D9 -0.00032 0.00006 0.00135 -0.00012 0.00123 0.00090 D10 2.04499 0.00002 0.00135 -0.00052 0.00083 2.04582 D11 -2.11783 0.00003 0.00135 -0.00062 0.00073 -2.11710 D12 -2.04479 0.00002 0.00145 -0.00029 0.00115 -2.04363 D13 0.00053 -0.00002 0.00144 -0.00069 0.00075 0.00129 D14 2.12089 -0.00001 0.00145 -0.00079 0.00066 2.12155 D15 2.11774 0.00002 0.00102 0.00016 0.00119 2.11893 D16 -2.12012 -0.00002 0.00102 -0.00023 0.00079 -2.11934 D17 0.00024 -0.00001 0.00103 -0.00033 0.00069 0.00093 D18 2.99460 0.00002 -0.00090 0.00058 -0.00032 2.99427 D19 -1.14816 0.00001 -0.00068 0.00044 -0.00024 -1.14840 D20 0.97756 0.00000 -0.00067 0.00009 -0.00057 0.97699 D21 0.97505 0.00002 -0.00076 0.00041 -0.00035 0.97470 D22 3.11548 0.00002 -0.00053 0.00026 -0.00027 3.11521 D23 -1.04198 0.00000 -0.00052 -0.00009 -0.00060 -1.04259 D24 -1.16215 0.00000 -0.00122 0.00103 -0.00019 -1.16235 D25 0.97828 0.00000 -0.00099 0.00088 -0.00011 0.97817 D26 3.10400 -0.00002 -0.00098 0.00053 -0.00045 3.10356 D27 0.01285 -0.00005 -0.00213 0.00183 -0.00030 0.01256 D28 3.13155 0.00006 -0.00023 0.00432 0.00409 3.13564 D29 -2.06089 -0.00004 -0.00227 0.00212 -0.00015 -2.06104 D30 1.05781 0.00007 -0.00038 0.00461 0.00424 1.06205 D31 2.08808 -0.00006 -0.00208 0.00190 -0.00019 2.08789 D32 -1.07641 0.00005 -0.00019 0.00439 0.00420 -1.07221 D33 -0.97556 0.00000 -0.00063 0.00029 -0.00034 -0.97590 D34 -3.11564 -0.00002 -0.00066 0.00006 -0.00060 -3.11624 D35 1.04207 0.00000 -0.00078 0.00010 -0.00068 1.04139 D36 -2.99489 0.00001 -0.00060 0.00007 -0.00053 -2.99542 D37 1.14821 -0.00001 -0.00063 -0.00016 -0.00079 1.14742 D38 -0.97727 0.00001 -0.00075 -0.00012 -0.00087 -0.97813 D39 1.16154 0.00002 -0.00046 0.00005 -0.00041 1.16113 D40 -0.97855 0.00000 -0.00050 -0.00017 -0.00066 -0.97921 D41 -3.10402 0.00001 -0.00061 -0.00014 -0.00074 -3.10477 D42 -0.02127 0.00001 0.00208 -0.00295 -0.00086 -0.02214 D43 3.13883 -0.00007 0.00055 -0.00496 -0.00441 3.13442 D44 1.02662 -0.00006 -0.00035 -0.00047 -0.00081 1.02581 D45 -3.14158 -0.00002 -0.00014 -0.00063 -0.00077 3.14084 D46 -1.00449 -0.00001 -0.00077 0.00016 -0.00062 -1.00510 D47 -2.12737 -0.00004 -0.00041 0.00066 0.00025 -2.12712 D48 -0.01238 0.00001 -0.00020 0.00050 0.00030 -0.01208 D49 2.12471 0.00002 -0.00084 0.00129 0.00045 2.12516 D50 -0.00008 0.00000 0.00050 0.00005 0.00055 0.00048 D51 3.12895 0.00000 0.00005 0.00032 0.00037 3.12931 D52 -3.12834 -0.00003 0.00057 -0.00116 -0.00059 -3.12893 D53 0.00069 -0.00002 0.00012 -0.00090 -0.00078 -0.00009 D54 3.11976 0.00002 -0.00023 0.00102 0.00079 3.12055 D55 1.07079 0.00003 -0.00010 0.00099 0.00090 1.07169 D56 -1.04843 0.00005 -0.00008 0.00080 0.00072 -1.04772 D57 -1.15550 -0.00001 -0.00002 0.00043 0.00041 -1.15509 D58 3.07872 0.00000 0.00011 0.00041 0.00052 3.07924 D59 0.95949 0.00002 0.00012 0.00021 0.00034 0.95983 D60 1.00013 0.00001 -0.00058 0.00132 0.00074 1.00087 D61 -1.04884 0.00002 -0.00045 0.00129 0.00085 -1.04800 D62 3.11512 0.00003 -0.00043 0.00110 0.00066 3.11578 D63 -1.02601 -0.00001 0.00000 -0.00059 -0.00060 -1.02661 D64 2.12727 -0.00001 0.00042 -0.00084 -0.00042 2.12685 D65 -3.14105 0.00000 -0.00049 -0.00025 -0.00074 3.14140 D66 0.01223 0.00000 -0.00007 -0.00050 -0.00057 0.01167 D67 1.00504 0.00000 0.00018 -0.00046 -0.00028 1.00476 D68 -2.12486 0.00000 0.00059 -0.00070 -0.00011 -2.12497 D69 1.04631 0.00001 -0.00048 0.00095 0.00048 1.04678 D70 -3.12249 0.00003 -0.00051 0.00126 0.00076 -3.12174 D71 -1.07336 0.00001 -0.00058 0.00112 0.00054 -1.07282 D72 -0.96129 -0.00002 -0.00080 0.00079 -0.00002 -0.96131 D73 1.15309 0.00000 -0.00083 0.00109 0.00026 1.15335 D74 -3.08096 -0.00002 -0.00090 0.00095 0.00005 -3.08091 D75 -3.11711 -0.00002 -0.00019 0.00051 0.00031 -3.11679 D76 -1.00272 0.00001 -0.00022 0.00082 0.00059 -1.00213 D77 1.04641 -0.00001 -0.00029 0.00067 0.00038 1.04679 D78 0.00120 0.00001 0.00054 -0.00061 -0.00007 0.00112 D79 -2.09971 -0.00001 0.00059 -0.00094 -0.00035 -2.10006 D80 2.10959 -0.00001 0.00069 -0.00096 -0.00027 2.10932 D81 2.10293 0.00001 0.00083 -0.00110 -0.00027 2.10266 D82 0.00202 -0.00001 0.00089 -0.00144 -0.00055 0.00147 D83 -2.07186 -0.00001 0.00099 -0.00146 -0.00047 -2.07233 D84 -2.10665 0.00002 0.00050 -0.00073 -0.00023 -2.10688 D85 2.07563 0.00000 0.00056 -0.00107 -0.00051 2.07512 D86 0.00175 0.00000 0.00066 -0.00109 -0.00043 0.00131 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-2.141704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416353 1.139057 -0.208214 2 6 0 -0.090095 0.772650 -0.832799 3 6 0 -0.086256 -0.776609 -0.829277 4 6 0 -1.411124 -1.146937 -0.204271 5 8 0 -2.149873 -0.005003 0.121483 6 1 0 -0.056812 1.177033 -1.877766 7 1 0 -0.049621 -1.185908 -1.872163 8 8 0 -1.947804 -2.213417 0.046210 9 8 0 -1.958573 2.204011 0.036714 10 6 0 2.343836 -0.667824 -0.655342 11 6 0 1.123306 -1.286438 -0.030274 12 6 0 1.116616 1.292407 -0.037941 13 6 0 2.340233 0.676279 -0.659662 14 1 0 1.141364 2.410145 -0.055470 15 1 0 3.130247 1.321273 -1.053199 16 1 0 3.137246 -1.311112 -1.044800 17 1 0 1.153541 -2.404083 -0.041439 18 6 0 1.021606 -0.755718 1.406607 19 1 0 1.888135 -1.141233 2.000800 20 1 0 0.084654 -1.147029 1.880944 21 6 0 1.018603 0.769710 1.402189 22 1 0 1.884494 1.162013 1.992867 23 1 0 0.080816 1.160192 1.875452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511066 0.000000 3 C 2.413432 1.549268 0.000000 4 C 2.286003 2.413499 1.510977 0.000000 5 O 1.398436 2.399600 2.399549 1.398527 0.000000 6 H 2.153416 1.120977 2.217412 3.167899 3.126517 7 H 3.168935 2.217626 1.120928 2.153387 3.127334 8 O 3.403858 3.624960 2.509234 1.219896 2.218917 9 O 1.219885 2.509195 3.624860 3.403913 2.218901 10 C 4.195684 2.833810 2.438736 3.812183 4.608276 11 C 3.516327 2.521157 1.536675 2.544223 3.518353 12 C 2.543312 1.535610 2.520702 3.516751 3.518329 13 C 3.811812 2.438393 2.833284 4.195733 4.608187 14 H 2.860229 2.191374 3.501603 4.380658 4.086134 15 H 4.628042 3.274167 3.846706 5.238015 5.569430 16 H 5.238174 3.847433 3.274615 4.628295 5.569539 17 H 4.380184 3.502074 2.192364 2.860847 4.085912 18 C 3.484460 2.930312 2.495390 2.943834 3.503341 19 H 4.582477 3.950395 3.469942 3.968310 4.596559 20 H 3.441481 3.328680 2.740751 2.566218 3.064807 21 C 2.942587 2.494873 2.931084 3.486807 3.504230 22 H 3.967477 3.469149 3.950519 4.584732 4.597838 23 H 2.565857 2.741172 3.330866 3.445864 3.067582 6 7 8 9 10 6 H 0.000000 7 H 2.362959 0.000000 8 O 4.332746 2.887737 0.000000 9 O 2.887320 4.333528 4.417451 0.000000 10 C 3.265108 2.734538 4.615106 5.218918 0.000000 11 C 3.297666 2.185959 3.208871 4.656791 1.504356 12 C 2.185223 3.296441 4.657097 3.208330 2.393692 13 C 2.735024 3.263326 5.218798 4.615045 1.344115 14 H 2.505385 4.201239 5.561530 3.108150 3.358523 15 H 3.295158 4.131370 6.284054 5.278563 2.175601 16 H 4.133607 3.294893 5.278464 6.284356 1.093159 17 H 4.202553 2.506612 3.108437 5.561106 2.192778 18 C 3.960508 3.476050 3.576725 4.417926 2.451050 19 H 4.919395 4.330904 4.436713 5.463099 2.736214 20 H 4.421446 3.755709 2.938420 4.336523 3.430202 21 C 3.475706 3.960672 4.420100 3.575656 2.838341 22 H 4.330207 4.918535 5.465300 4.436379 3.251508 23 H 3.755778 4.423326 4.340813 2.937622 3.855881 11 12 13 14 15 11 C 0.000000 12 C 2.578866 0.000000 13 C 2.393596 1.504457 0.000000 14 H 3.696713 1.118149 2.192858 0.000000 15 H 3.445918 2.255281 1.093166 2.477249 0.000000 16 H 2.255177 3.446016 2.175611 4.337058 2.632409 17 H 1.118109 3.696677 3.358432 4.814264 4.336970 18 C 1.535133 2.508100 2.838813 3.489226 3.848494 19 H 2.175157 3.267157 3.253583 4.171115 4.115057 20 H 2.179675 3.270767 3.855745 4.185669 4.896667 21 C 2.508118 1.535186 2.450850 2.197924 3.285148 22 H 3.266102 2.175045 2.734876 2.511127 3.294812 23 H 3.271785 2.179779 3.430152 2.532904 4.231073 16 17 18 19 20 16 H 0.000000 17 H 2.477176 0.000000 18 C 3.285390 2.198033 0.000000 19 H 3.296182 2.511007 1.119177 0.000000 20 H 4.231455 2.533428 1.120714 1.807468 0.000000 21 C 3.847885 3.489302 1.525437 2.183145 2.185259 22 H 4.112561 4.170100 2.183110 2.303262 2.929782 23 H 4.896630 4.186797 2.185318 2.928937 2.307231 21 22 23 21 C 0.000000 22 H 1.119183 0.000000 23 H 1.120669 1.807497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410722 -1.143129 -0.196305 2 6 0 0.087560 -0.774369 -0.826052 3 6 0 0.088016 0.774899 -0.825810 4 6 0 1.411836 1.142874 -0.197202 5 8 0 2.146325 -0.000412 0.133405 6 1 0 0.056608 -1.180871 -1.870269 7 1 0 0.055967 1.182088 -1.869673 8 8 0 1.950646 2.208390 0.052806 9 8 0 1.949166 -2.209061 0.052662 10 6 0 -2.342930 0.673221 -0.659696 11 6 0 -1.122758 1.289772 -0.031895 12 6 0 -1.123212 -1.289093 -0.034101 13 6 0 -2.343050 -0.670893 -0.661170 14 1 0 -1.151010 -2.406793 -0.049355 15 1 0 -3.133548 -1.314526 -1.055960 16 1 0 -3.133256 1.317881 -1.053136 17 1 0 -1.149850 2.407470 -0.045517 18 6 0 -1.027287 0.761816 1.406431 19 1 0 -1.894700 1.150990 1.996936 20 1 0 -0.090824 1.151532 1.883042 21 6 0 -1.028509 -0.763620 1.405240 22 1 0 -1.897436 -1.152269 1.993873 23 1 0 -0.093381 -1.155698 1.882429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961588 0.9031072 0.6743591 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 475.3661175630 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=899367. SCF Done: E(RAM1) = -0.159908792894 A.U. after 10 cycles Convg = 0.9307D-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 -0.000049302 0.000005285 -0.000216562 2 6 -0.000243742 -0.000112713 -0.000044236 3 6 0.000200529 -0.000130582 0.000182562 4 6 0.000079718 0.000012631 0.000119693 5 8 0.000048151 -0.000039086 -0.000011019 6 1 -0.000032064 0.000011239 -0.000015473 7 1 -0.000003611 -0.000000113 -0.000006508 8 8 0.000006076 0.000031147 -0.000047990 9 8 0.000027257 0.000001347 0.000069818 10 6 -0.000042374 0.000058935 -0.000021059 11 6 -0.000257440 0.000121147 -0.000120326 12 6 0.000251066 0.000069737 0.000150426 13 6 0.000006913 -0.000033811 0.000025236 14 1 0.000028024 0.000015190 0.000015606 15 1 -0.000019518 -0.000014172 0.000021299 16 1 -0.000009822 0.000014506 0.000019136 17 1 -0.000012167 0.000004952 0.000006152 18 6 -0.000019228 -0.000000097 -0.000045568 19 1 -0.000000945 0.000005069 -0.000014117 20 1 0.000021214 0.000005190 -0.000021117 21 6 0.000024442 -0.000018568 -0.000033161 22 1 -0.000008720 -0.000001970 0.000001262 23 1 0.000005544 -0.000005263 -0.000014055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257440 RMS 0.000080924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000290410 RMS 0.000039396 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 1 2 3 4 5 6 7 8 DE= -8.12D-07 DEPred=-2.14D-06 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.24D-02 DXMaxT set to 6.33D-01 ITU= 0 1 1 0 0 1 1 0 Eigenvalues --- 0.00456 0.00696 0.00899 0.01420 0.01697 Eigenvalues --- 0.01848 0.02092 0.02150 0.02780 0.03172 Eigenvalues --- 0.03368 0.03873 0.03954 0.04337 0.04556 Eigenvalues --- 0.04939 0.05043 0.05100 0.05160 0.05407 Eigenvalues --- 0.05740 0.06301 0.07778 0.07901 0.07937 Eigenvalues --- 0.08061 0.08403 0.08690 0.09284 0.10930 Eigenvalues --- 0.12073 0.15736 0.15953 0.16015 0.19167 Eigenvalues --- 0.21608 0.23941 0.24781 0.24919 0.25170 Eigenvalues --- 0.26912 0.27608 0.28854 0.30046 0.30256 Eigenvalues --- 0.30857 0.31340 0.31425 0.31476 0.31571 Eigenvalues --- 0.32207 0.32285 0.32342 0.32575 0.33963 Eigenvalues --- 0.34296 0.35454 0.40392 0.42268 0.44061 Eigenvalues --- 0.52158 0.95373 0.95657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.94298321D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59060 0.34521 0.05059 0.01170 0.00190 Iteration 1 RMS(Cart)= 0.00045852 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85550 -0.00006 -0.00003 -0.00023 -0.00026 2.85524 R2 2.64266 0.00000 -0.00005 0.00005 0.00000 2.64266 R3 2.30525 0.00000 0.00002 -0.00002 0.00000 2.30525 R4 2.92769 0.00000 -0.00003 0.00015 0.00011 2.92781 R5 2.11834 0.00002 -0.00006 0.00006 0.00001 2.11835 R6 2.90188 0.00024 0.00100 -0.00021 0.00079 2.90267 R7 2.85533 -0.00008 0.00001 -0.00016 -0.00015 2.85518 R8 2.11825 0.00001 0.00006 0.00001 0.00007 2.11832 R9 2.90389 -0.00029 -0.00057 -0.00063 -0.00121 2.90269 R10 2.64283 -0.00004 0.00002 -0.00013 -0.00012 2.64272 R11 2.30527 -0.00004 0.00000 -0.00005 -0.00004 2.30522 R12 2.84282 -0.00001 -0.00008 0.00017 0.00009 2.84291 R13 2.54001 -0.00006 -0.00011 0.00007 -0.00004 2.53997 R14 2.06577 -0.00002 -0.00007 0.00004 -0.00003 2.06574 R15 2.11292 -0.00001 0.00003 0.00002 0.00004 2.11296 R16 2.90098 -0.00007 -0.00005 -0.00002 -0.00006 2.90092 R17 2.84301 -0.00006 -0.00019 0.00008 -0.00012 2.84290 R18 2.11299 0.00002 -0.00005 0.00004 -0.00001 2.11298 R19 2.90108 -0.00006 -0.00009 -0.00003 -0.00013 2.90095 R20 2.06578 -0.00003 -0.00005 0.00001 -0.00004 2.06574 R21 2.11494 -0.00001 -0.00006 0.00005 -0.00002 2.11492 R22 2.11784 -0.00003 -0.00003 -0.00004 -0.00007 2.11778 R23 2.88266 -0.00003 -0.00012 0.00012 0.00000 2.88266 R24 2.11495 -0.00001 0.00000 0.00000 0.00000 2.11495 R25 2.11776 -0.00001 -0.00007 0.00004 -0.00002 2.11773 A1 1.93848 -0.00003 0.00000 -0.00006 -0.00005 1.93842 A2 2.32512 0.00002 -0.00007 0.00014 0.00007 2.32520 A3 2.01941 0.00001 0.00008 -0.00007 0.00001 2.01942 A4 1.81699 0.00002 0.00003 0.00003 0.00006 1.81705 A5 1.90065 -0.00003 -0.00012 -0.00001 -0.00013 1.90052 A6 1.97543 0.00003 0.00002 0.00005 0.00007 1.97551 A7 1.94205 0.00002 0.00009 0.00001 0.00011 1.94216 A8 1.91277 -0.00007 -0.00014 -0.00001 -0.00015 1.91262 A9 1.91462 0.00003 0.00011 -0.00006 0.00005 1.91466 A10 1.81714 -0.00001 -0.00002 -0.00004 -0.00006 1.81707 A11 1.94240 -0.00002 -0.00009 -0.00006 -0.00015 1.94225 A12 1.91230 0.00006 0.00007 0.00014 0.00021 1.91251 A13 1.90076 0.00002 -0.00003 -0.00016 -0.00019 1.90057 A14 1.97554 -0.00003 -0.00009 0.00003 -0.00006 1.97549 A15 1.91440 -0.00001 0.00014 0.00008 0.00022 1.91463 A16 1.93842 0.00001 0.00000 0.00000 0.00000 1.93842 A17 2.32534 -0.00001 -0.00003 -0.00003 -0.00006 2.32527 A18 2.01930 0.00000 0.00001 0.00003 0.00004 2.01934 A19 1.91347 0.00002 0.00000 0.00005 0.00005 1.91353 A20 1.99366 0.00003 0.00002 0.00006 0.00007 1.99373 A21 2.08852 -0.00001 0.00000 -0.00009 -0.00009 2.08843 A22 2.20094 -0.00002 -0.00003 0.00003 0.00001 2.20095 A23 1.86100 0.00003 0.00019 0.00009 0.00027 1.86127 A24 1.92595 -0.00004 0.00016 -0.00006 0.00010 1.92604 A25 1.89635 0.00004 0.00006 -0.00009 -0.00003 1.89632 A26 1.96596 0.00001 -0.00024 0.00022 -0.00001 1.96594 A27 1.87601 -0.00004 -0.00003 -0.00010 -0.00013 1.87588 A28 1.93554 0.00000 -0.00012 -0.00006 -0.00018 1.93536 A29 1.86148 -0.00002 -0.00007 -0.00008 -0.00015 1.86133 A30 1.92583 0.00005 0.00007 0.00007 0.00015 1.92598 A31 1.89669 -0.00004 -0.00007 -0.00016 -0.00024 1.89645 A32 1.96590 0.00000 0.00003 0.00006 0.00009 1.96599 A33 1.87565 0.00001 -0.00008 0.00012 0.00004 1.87569 A34 1.93529 0.00000 0.00011 -0.00003 0.00009 1.93537 A35 1.99367 -0.00002 0.00004 -0.00004 0.00000 1.99367 A36 2.20091 0.00001 -0.00002 0.00006 0.00005 2.20096 A37 2.08853 0.00000 -0.00002 -0.00002 -0.00005 2.08848 A38 1.90346 0.00001 0.00007 -0.00015 -0.00008 1.90338 A39 1.90798 -0.00003 -0.00007 -0.00006 -0.00014 1.90784 A40 1.92105 0.00002 0.00002 0.00000 0.00002 1.92107 A41 1.87792 0.00001 0.00003 0.00006 0.00009 1.87801 A42 1.92572 -0.00002 -0.00001 0.00005 0.00004 1.92576 A43 1.92702 0.00002 -0.00004 0.00010 0.00005 1.92708 A44 1.92098 -0.00001 0.00001 0.00005 0.00005 1.92103 A45 1.90324 -0.00001 -0.00008 0.00010 0.00002 1.90326 A46 1.90810 0.00001 0.00006 -0.00019 -0.00013 1.90797 A47 1.92567 0.00001 -0.00006 0.00011 0.00004 1.92571 A48 1.92715 -0.00001 -0.00001 -0.00001 -0.00002 1.92713 A49 1.87801 0.00000 0.00009 -0.00006 0.00003 1.87804 D1 -0.01413 0.00002 0.00055 -0.00002 0.00053 -0.01360 D2 2.05893 0.00004 0.00061 0.00000 0.00062 2.05955 D3 -2.08988 0.00007 0.00069 -0.00005 0.00063 -2.08924 D4 -3.13419 -0.00005 -0.00098 -0.00055 -0.00153 -3.13572 D5 -1.06113 -0.00004 -0.00092 -0.00052 -0.00144 -1.06257 D6 1.07324 0.00000 -0.00085 -0.00058 -0.00142 1.07182 D7 0.02277 -0.00001 -0.00069 0.00065 -0.00005 0.02273 D8 -3.13623 0.00005 0.00054 0.00107 0.00162 -3.13461 D9 0.00090 -0.00002 -0.00021 -0.00055 -0.00075 0.00015 D10 2.04582 -0.00001 -0.00029 -0.00079 -0.00108 2.04474 D11 -2.11710 0.00000 -0.00013 -0.00063 -0.00076 -2.11786 D12 -2.04363 0.00000 -0.00013 -0.00056 -0.00069 -2.04432 D13 0.00129 0.00000 -0.00022 -0.00080 -0.00101 0.00027 D14 2.12155 0.00001 -0.00005 -0.00064 -0.00069 2.12086 D15 2.11893 0.00000 -0.00023 -0.00048 -0.00071 2.11822 D16 -2.11934 0.00000 -0.00032 -0.00072 -0.00104 -2.12038 D17 0.00093 0.00001 -0.00015 -0.00056 -0.00072 0.00021 D18 2.99427 -0.00001 -0.00004 0.00042 0.00038 2.99465 D19 -1.14840 0.00000 -0.00001 0.00049 0.00048 -1.14792 D20 0.97699 0.00000 0.00013 0.00040 0.00053 0.97752 D21 0.97470 -0.00001 0.00000 0.00036 0.00036 0.97506 D22 3.11521 0.00000 0.00003 0.00043 0.00046 3.11567 D23 -1.04259 0.00000 0.00017 0.00034 0.00051 -1.04208 D24 -1.16235 -0.00001 -0.00010 0.00039 0.00029 -1.16205 D25 0.97817 0.00000 -0.00006 0.00046 0.00040 0.97856 D26 3.10356 0.00001 0.00008 0.00037 0.00045 3.10400 D27 0.01256 0.00001 -0.00019 0.00097 0.00079 0.01334 D28 3.13564 -0.00003 -0.00140 0.00100 -0.00041 3.13523 D29 -2.06104 0.00003 -0.00006 0.00114 0.00108 -2.05995 D30 1.06205 -0.00002 -0.00127 0.00116 -0.00011 1.06194 D31 2.08789 0.00006 -0.00016 0.00113 0.00097 2.08886 D32 -1.07221 0.00001 -0.00138 0.00116 -0.00022 -1.07243 D33 -0.97590 0.00001 0.00009 0.00047 0.00057 -0.97533 D34 -3.11624 -0.00001 0.00017 0.00018 0.00036 -3.11589 D35 1.04139 0.00000 0.00019 0.00036 0.00054 1.04193 D36 -2.99542 0.00000 0.00013 0.00042 0.00055 -2.99488 D37 1.14742 -0.00001 0.00021 0.00013 0.00033 1.14775 D38 -0.97813 -0.00001 0.00022 0.00030 0.00052 -0.97761 D39 1.16113 0.00002 0.00012 0.00055 0.00066 1.16179 D40 -0.97921 0.00000 0.00019 0.00026 0.00045 -0.97876 D41 -3.10477 0.00001 0.00021 0.00043 0.00064 -3.10413 D42 -0.02214 0.00000 0.00055 -0.00103 -0.00049 -0.02262 D43 3.13442 0.00004 0.00153 -0.00105 0.00048 3.13490 D44 1.02581 0.00004 0.00029 0.00001 0.00029 1.02610 D45 3.14084 0.00002 0.00047 0.00012 0.00059 3.14143 D46 -1.00510 0.00000 0.00014 0.00012 0.00026 -1.00485 D47 -2.12712 0.00003 -0.00030 0.00008 -0.00022 -2.12734 D48 -0.01208 0.00001 -0.00013 0.00020 0.00007 -0.01201 D49 2.12516 -0.00001 -0.00045 0.00019 -0.00026 2.12490 D50 0.00048 0.00001 -0.00017 -0.00024 -0.00040 0.00007 D51 3.12931 0.00001 -0.00026 -0.00015 -0.00041 3.12891 D52 -3.12893 0.00002 0.00047 -0.00032 0.00015 -3.12878 D53 -0.00009 0.00002 0.00037 -0.00022 0.00015 0.00006 D54 3.12055 -0.00003 -0.00036 0.00039 0.00003 3.12058 D55 1.07169 -0.00003 -0.00040 0.00044 0.00004 1.07173 D56 -1.04772 -0.00004 -0.00032 0.00036 0.00004 -1.04768 D57 -1.15509 0.00000 -0.00013 0.00039 0.00026 -1.15482 D58 3.07924 0.00001 -0.00017 0.00044 0.00027 3.07951 D59 0.95983 -0.00001 -0.00008 0.00036 0.00028 0.96011 D60 1.00087 0.00000 -0.00052 0.00056 0.00005 1.00091 D61 -1.04800 0.00000 -0.00056 0.00061 0.00005 -1.04794 D62 3.11578 -0.00001 -0.00047 0.00053 0.00006 3.11584 D63 -1.02661 0.00004 0.00031 0.00020 0.00051 -1.02610 D64 2.12685 0.00005 0.00040 0.00011 0.00051 2.12736 D65 3.14140 0.00000 0.00025 0.00012 0.00037 -3.14142 D66 0.01167 0.00000 0.00034 0.00003 0.00037 0.01204 D67 1.00476 0.00000 0.00015 0.00003 0.00018 1.00494 D68 -2.12497 0.00000 0.00024 -0.00006 0.00018 -2.12479 D69 1.04678 -0.00003 -0.00024 0.00032 0.00008 1.04687 D70 -3.12174 -0.00003 -0.00036 0.00055 0.00019 -3.12155 D71 -1.07282 -0.00003 -0.00027 0.00042 0.00016 -1.07267 D72 -0.96131 0.00000 -0.00007 0.00043 0.00036 -0.96095 D73 1.15335 0.00001 -0.00020 0.00066 0.00046 1.15381 D74 -3.08091 0.00001 -0.00010 0.00053 0.00043 -3.08048 D75 -3.11679 0.00000 -0.00012 0.00029 0.00017 -3.11662 D76 -1.00213 0.00001 -0.00025 0.00052 0.00027 -1.00186 D77 1.04679 0.00001 -0.00015 0.00039 0.00024 1.04703 D78 0.00112 -0.00002 0.00005 -0.00062 -0.00057 0.00055 D79 -2.10006 -0.00001 0.00018 -0.00084 -0.00066 -2.10072 D80 2.10932 -0.00002 0.00012 -0.00083 -0.00071 2.10861 D81 2.10266 -0.00002 0.00014 -0.00077 -0.00063 2.10204 D82 0.00147 -0.00001 0.00028 -0.00099 -0.00071 0.00076 D83 -2.07233 -0.00001 0.00022 -0.00098 -0.00076 -2.07309 D84 -2.10688 -0.00001 0.00015 -0.00060 -0.00045 -2.10733 D85 2.07512 0.00000 0.00029 -0.00083 -0.00054 2.07458 D86 0.00131 -0.00001 0.00023 -0.00082 -0.00059 0.00073 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-6.186338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416434 1.139207 -0.209131 2 6 0 -0.090089 0.772558 -0.833058 3 6 0 -0.086204 -0.776760 -0.828956 4 6 0 -1.410758 -1.146776 -0.203290 5 8 0 -2.149744 -0.004758 0.121365 6 1 0 -0.056533 1.176664 -1.878128 7 1 0 -0.050325 -1.186307 -1.871811 8 8 0 -1.947452 -2.213154 0.047481 9 8 0 -1.958205 2.204238 0.036450 10 6 0 2.343686 -0.667610 -0.655628 11 6 0 1.123110 -1.286349 -0.030654 12 6 0 1.116759 1.292577 -0.037772 13 6 0 2.340366 0.676475 -0.659391 14 1 0 1.141486 2.410312 -0.055124 15 1 0 3.130579 1.321495 -1.052420 16 1 0 3.137109 -1.310900 -1.045008 17 1 0 1.153474 -2.404014 -0.041791 18 6 0 1.021633 -0.755873 1.406296 19 1 0 1.888377 -1.141369 2.000169 20 1 0 0.084849 -1.147483 1.880637 21 6 0 1.018347 0.769557 1.402142 22 1 0 1.883893 1.161966 1.993256 23 1 0 0.080262 1.159760 1.875013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510929 0.000000 3 C 2.413425 1.549328 0.000000 4 C 2.285997 2.413424 1.510898 0.000000 5 O 1.398437 2.399442 2.399437 1.398466 0.000000 6 H 2.153203 1.120981 2.217545 3.168182 3.126542 7 H 3.168402 2.217598 1.120965 2.153207 3.126719 8 O 3.403844 3.624862 2.509106 1.219872 2.218872 9 O 1.219884 2.509105 3.624867 3.403890 2.218910 10 C 4.195526 2.833518 2.438508 3.811831 4.608037 11 C 3.516313 2.520873 1.536036 2.543574 3.518119 12 C 2.543610 1.536029 2.520962 3.516558 3.518302 13 C 3.811876 2.438546 2.833528 4.195617 4.608118 14 H 2.860485 2.191847 3.501922 4.380499 4.086062 15 H 4.628141 3.274470 3.847116 5.238046 5.569429 16 H 5.237982 3.847145 3.274405 4.628014 5.569313 17 H 4.380278 3.501880 2.191891 2.860422 4.085866 18 C 3.484982 2.930314 2.494813 2.942805 3.503264 19 H 4.582990 3.950268 3.469273 3.967310 4.596543 20 H 3.442372 3.328859 2.740180 2.565072 3.065007 21 C 2.942957 2.494947 2.930687 3.485727 3.503820 22 H 3.967767 3.469336 3.950293 4.583647 4.597330 23 H 2.565964 2.740911 3.330055 3.444211 3.066645 6 7 8 9 10 6 H 0.000000 7 H 2.362987 0.000000 8 O 4.332945 2.887419 0.000000 9 O 2.887537 4.333273 4.417419 0.000000 10 C 3.264491 2.734856 4.614860 5.218500 0.000000 11 C 3.297142 2.185593 3.208336 4.656522 1.504405 12 C 2.185626 3.297067 4.656910 3.208121 2.393622 13 C 2.735075 3.264248 5.218716 4.614755 1.344093 14 H 2.506088 4.201955 5.561339 3.107882 3.358495 15 H 3.295520 4.132629 6.284101 5.278314 2.175588 16 H 4.132966 3.295278 5.278290 6.283945 1.093142 17 H 4.202083 2.506175 3.108076 5.560994 2.192829 18 C 3.960377 3.475680 3.575684 4.417938 2.450947 19 H 4.919058 4.330452 4.435684 5.463101 2.735875 20 H 4.421534 3.755083 2.937067 4.336949 3.430052 21 C 3.475812 3.960584 4.419008 3.575372 2.838377 22 H 4.330482 4.918772 5.464126 4.435892 3.251974 23 H 3.755671 4.422643 4.339129 2.937107 3.855711 11 12 13 14 15 11 C 0.000000 12 C 2.578943 0.000000 13 C 2.393679 1.504395 0.000000 14 H 3.696787 1.118143 2.192862 0.000000 15 H 3.445982 2.255176 1.093143 2.477219 0.000000 16 H 2.255151 3.445929 2.175582 4.337026 2.632414 17 H 1.118133 3.696775 3.358504 4.814359 4.337019 18 C 1.535099 2.508092 2.838615 3.489246 3.848168 19 H 2.175062 3.266908 3.253015 4.170912 4.114252 20 H 2.179519 3.270936 3.855634 4.185875 4.896442 21 C 2.508112 1.535117 2.450778 2.197923 3.284971 22 H 3.266381 2.175000 2.735069 2.511055 3.294817 23 H 3.271475 2.179613 3.429991 2.532885 4.230894 16 17 18 19 20 16 H 0.000000 17 H 2.477125 0.000000 18 C 3.285146 2.197887 0.000000 19 H 3.295630 2.510768 1.119168 0.000000 20 H 4.231121 2.533093 1.120679 1.807494 0.000000 21 C 3.847855 3.489234 1.525439 2.183168 2.185273 22 H 4.112986 4.170268 2.183144 2.303349 2.929640 23 H 4.896427 4.186455 2.185298 2.929187 2.307254 21 22 23 21 C 0.000000 22 H 1.119183 0.000000 23 H 1.120656 1.807504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410948 -1.143157 -0.196979 2 6 0 0.087599 -0.774508 -0.826067 3 6 0 0.087874 0.774820 -0.825836 4 6 0 1.411412 1.142840 -0.196851 5 8 0 2.146277 -0.000344 0.133015 6 1 0 0.056298 -1.181133 -1.870229 7 1 0 0.056435 1.181854 -1.869818 8 8 0 1.950171 2.208396 0.052982 9 8 0 1.949060 -2.209022 0.052988 10 6 0 -2.342843 0.672630 -0.660027 11 6 0 -1.122610 1.289649 -0.032687 12 6 0 -1.123184 -1.289295 -0.033361 13 6 0 -2.343131 -0.671464 -0.660432 14 1 0 -1.150865 -2.406999 -0.048009 15 1 0 -3.133818 -1.315340 -1.054385 16 1 0 -3.133280 1.317073 -1.053550 17 1 0 -1.149928 2.407360 -0.046705 18 6 0 -1.027160 0.762495 1.405898 19 1 0 -1.894758 1.151800 1.996027 20 1 0 -0.090847 1.152772 1.882262 21 6 0 -1.027970 -0.762944 1.405553 22 1 0 -1.896456 -1.151548 1.994865 23 1 0 -0.092457 -1.154482 1.882400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962106 0.9032475 0.6744205 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 475.3792977100 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=899367. SCF Done: E(RAM1) = -0.159909374095 A.U. after 10 cycles Convg = 0.3717D-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 0.000009407 0.000020368 0.000007842 2 6 -0.000030538 -0.000021005 -0.000043261 3 6 -0.000005390 0.000024256 -0.000034423 4 6 -0.000021977 0.000008245 -0.000007357 5 8 -0.000024790 -0.000003559 0.000010077 6 1 0.000003062 -0.000000927 -0.000003862 7 1 -0.000002535 0.000003363 -0.000013357 8 8 -0.000012668 -0.000028604 0.000009808 9 8 -0.000013821 0.000004068 -0.000001181 10 6 -0.000006967 0.000016126 0.000013989 11 6 0.000047097 0.000019694 0.000007762 12 6 0.000035274 -0.000011658 0.000018110 13 6 -0.000009761 -0.000026988 0.000000542 14 1 0.000008626 -0.000001649 0.000002276 15 1 -0.000004939 -0.000008823 0.000006499 16 1 -0.000003825 0.000008492 0.000003219 17 1 0.000005437 -0.000005013 -0.000000166 18 6 0.000013334 0.000017245 0.000008407 19 1 0.000000077 0.000008843 0.000001251 20 1 0.000006603 0.000004002 0.000009753 21 6 0.000019487 -0.000015874 -0.000003648 22 1 -0.000008310 -0.000007191 0.000004214 23 1 -0.000002881 -0.000003410 0.000003508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047097 RMS 0.000015289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063759 RMS 0.000011045 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 1 2 3 4 5 6 7 8 9 DE= -5.81D-07 DEPred=-6.19D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 5.78D-03 DXMaxT set to 6.33D-01 ITU= 0 0 1 1 0 0 1 1 0 Eigenvalues --- 0.00415 0.00692 0.00901 0.01416 0.01722 Eigenvalues --- 0.01854 0.02092 0.02152 0.02793 0.03181 Eigenvalues --- 0.03372 0.03890 0.04038 0.04346 0.04555 Eigenvalues --- 0.04982 0.05051 0.05108 0.05159 0.05407 Eigenvalues --- 0.05742 0.06306 0.07773 0.07937 0.07985 Eigenvalues --- 0.08073 0.08423 0.08722 0.09317 0.10932 Eigenvalues --- 0.12087 0.15749 0.15956 0.16013 0.19187 Eigenvalues --- 0.21648 0.24489 0.24804 0.24929 0.25406 Eigenvalues --- 0.27051 0.27856 0.28722 0.30049 0.30582 Eigenvalues --- 0.30890 0.31359 0.31424 0.31494 0.31565 Eigenvalues --- 0.32198 0.32311 0.32407 0.33907 0.34288 Eigenvalues --- 0.34798 0.35640 0.41425 0.43664 0.44090 Eigenvalues --- 0.52187 0.95400 0.96335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.29669017D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76730 0.12737 0.08496 0.01723 0.00313 Iteration 1 RMS(Cart)= 0.00014487 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85524 0.00003 0.00005 -0.00001 0.00004 2.85528 R2 2.64266 0.00002 -0.00001 0.00006 0.00004 2.64271 R3 2.30525 0.00001 0.00001 0.00000 0.00001 2.30525 R4 2.92781 -0.00001 -0.00003 0.00001 -0.00003 2.92778 R5 2.11835 0.00000 -0.00002 0.00002 0.00000 2.11835 R6 2.90267 0.00005 0.00009 0.00003 0.00013 2.90280 R7 2.85518 0.00004 0.00004 0.00005 0.00008 2.85527 R8 2.11832 0.00001 0.00000 0.00003 0.00003 2.11834 R9 2.90269 0.00006 0.00012 0.00000 0.00012 2.90281 R10 2.64272 0.00001 0.00003 -0.00001 0.00002 2.64274 R11 2.30522 0.00003 0.00001 0.00001 0.00002 2.30525 R12 2.84291 -0.00002 -0.00004 -0.00003 -0.00007 2.84284 R13 2.53997 -0.00004 -0.00002 -0.00004 -0.00006 2.53990 R14 2.06574 -0.00001 -0.00001 -0.00001 -0.00002 2.06572 R15 2.11296 0.00001 0.00000 0.00001 0.00001 2.11297 R16 2.90092 0.00001 0.00000 0.00002 0.00002 2.90094 R17 2.84290 -0.00002 -0.00003 -0.00002 -0.00005 2.84285 R18 2.11298 0.00000 -0.00001 0.00000 -0.00001 2.11298 R19 2.90095 0.00000 0.00000 -0.00001 -0.00001 2.90094 R20 2.06574 -0.00001 0.00000 -0.00002 -0.00003 2.06571 R21 2.11492 0.00000 -0.00001 0.00001 -0.00001 2.11491 R22 2.11778 0.00000 0.00001 -0.00002 -0.00001 2.11776 R23 2.88266 -0.00003 -0.00003 -0.00006 -0.00009 2.88257 R24 2.11495 -0.00001 0.00000 -0.00002 -0.00001 2.11493 R25 2.11773 0.00000 -0.00001 0.00002 0.00001 2.11774 A1 1.93842 0.00000 0.00001 -0.00002 -0.00001 1.93842 A2 2.32520 0.00001 -0.00003 0.00007 0.00004 2.32524 A3 2.01942 -0.00001 0.00002 -0.00005 -0.00003 2.01939 A4 1.81705 0.00000 -0.00001 0.00003 0.00002 1.81707 A5 1.90052 0.00000 0.00000 0.00003 0.00003 1.90054 A6 1.97551 0.00001 -0.00002 0.00005 0.00003 1.97554 A7 1.94216 0.00000 0.00000 0.00000 0.00000 1.94216 A8 1.91262 -0.00001 0.00000 -0.00006 -0.00006 1.91256 A9 1.91466 0.00000 0.00002 -0.00004 -0.00001 1.91465 A10 1.81707 0.00000 0.00001 -0.00001 0.00000 1.81707 A11 1.94225 0.00000 0.00001 -0.00007 -0.00006 1.94218 A12 1.91251 -0.00001 -0.00003 0.00002 -0.00001 1.91251 A13 1.90057 -0.00001 0.00003 -0.00005 -0.00002 1.90056 A14 1.97549 0.00001 0.00000 0.00007 0.00006 1.97555 A15 1.91463 0.00000 -0.00001 0.00003 0.00002 1.91465 A16 1.93842 0.00000 0.00000 0.00000 -0.00001 1.93841 A17 2.32527 0.00000 0.00001 -0.00001 0.00000 2.32527 A18 2.01934 0.00000 -0.00001 0.00001 0.00001 2.01935 A19 1.91353 -0.00001 -0.00001 0.00001 0.00000 1.91352 A20 1.99373 0.00000 -0.00001 -0.00001 -0.00002 1.99371 A21 2.08843 0.00000 0.00002 0.00001 0.00003 2.08846 A22 2.20095 -0.00001 -0.00001 0.00000 0.00000 2.20095 A23 1.86127 0.00000 -0.00001 0.00002 0.00001 1.86128 A24 1.92604 0.00000 0.00002 -0.00001 0.00001 1.92606 A25 1.89632 0.00002 0.00002 0.00010 0.00012 1.89644 A26 1.96594 0.00000 -0.00006 0.00002 -0.00005 1.96590 A27 1.87588 -0.00001 0.00002 -0.00010 -0.00008 1.87580 A28 1.93536 0.00000 0.00001 -0.00003 -0.00002 1.93534 A29 1.86133 0.00000 0.00002 -0.00002 -0.00001 1.86132 A30 1.92598 -0.00001 -0.00001 0.00003 0.00002 1.92600 A31 1.89645 0.00002 0.00003 0.00003 0.00005 1.89651 A32 1.96599 0.00000 -0.00001 -0.00003 -0.00004 1.96594 A33 1.87569 -0.00001 -0.00003 0.00004 0.00001 1.87569 A34 1.93537 0.00000 0.00001 -0.00003 -0.00002 1.93535 A35 1.99367 0.00001 0.00001 0.00000 0.00001 1.99369 A36 2.20096 -0.00001 -0.00002 0.00000 -0.00002 2.20094 A37 2.08848 0.00000 0.00000 0.00000 0.00000 2.08849 A38 1.90338 0.00001 0.00003 -0.00001 0.00002 1.90340 A39 1.90784 0.00001 0.00001 0.00006 0.00007 1.90792 A40 1.92107 0.00000 0.00000 -0.00002 -0.00002 1.92105 A41 1.87801 0.00000 -0.00001 0.00000 -0.00001 1.87801 A42 1.92576 0.00000 -0.00001 -0.00005 -0.00006 1.92571 A43 1.92708 0.00000 -0.00002 0.00001 -0.00001 1.92707 A44 1.92103 0.00000 -0.00001 0.00001 0.00000 1.92103 A45 1.90326 0.00000 -0.00003 0.00008 0.00005 1.90331 A46 1.90797 0.00000 0.00004 -0.00002 0.00003 1.90800 A47 1.92571 -0.00001 -0.00003 -0.00002 -0.00004 1.92567 A48 1.92713 0.00000 0.00000 -0.00003 -0.00003 1.92711 A49 1.87804 0.00000 0.00002 -0.00003 -0.00001 1.87803 D1 -0.01360 0.00000 0.00000 -0.00001 -0.00001 -0.01361 D2 2.05955 0.00000 -0.00001 0.00002 0.00001 2.05956 D3 -2.08924 0.00000 0.00001 0.00002 0.00003 -2.08921 D4 -3.13572 0.00000 0.00013 -0.00002 0.00011 -3.13561 D5 -1.06257 0.00000 0.00013 0.00001 0.00014 -1.06243 D6 1.07182 0.00001 0.00015 0.00001 0.00016 1.07198 D7 0.02273 0.00000 -0.00016 0.00020 0.00004 0.02277 D8 -3.13461 0.00000 -0.00027 0.00021 -0.00006 -3.13467 D9 0.00015 0.00000 0.00015 -0.00017 -0.00002 0.00013 D10 2.04474 0.00000 0.00019 -0.00026 -0.00008 2.04466 D11 -2.11786 0.00000 0.00016 -0.00025 -0.00009 -2.11795 D12 -2.04432 0.00000 0.00015 -0.00021 -0.00007 -2.04438 D13 0.00027 0.00000 0.00019 -0.00031 -0.00012 0.00015 D14 2.12086 0.00000 0.00016 -0.00029 -0.00013 2.12073 D15 2.11822 0.00001 0.00012 -0.00013 0.00000 2.11821 D16 -2.12038 0.00000 0.00016 -0.00022 -0.00006 -2.12044 D17 0.00021 0.00000 0.00014 -0.00021 -0.00007 0.00014 D18 2.99465 0.00000 -0.00011 0.00018 0.00007 2.99472 D19 -1.14792 0.00000 -0.00012 0.00014 0.00002 -1.14790 D20 0.97752 0.00000 -0.00010 0.00014 0.00004 0.97756 D21 0.97506 0.00000 -0.00009 0.00016 0.00007 0.97512 D22 3.11567 0.00000 -0.00011 0.00012 0.00002 3.11569 D23 -1.04208 0.00000 -0.00008 0.00012 0.00004 -1.04204 D24 -1.16205 0.00000 -0.00011 0.00022 0.00012 -1.16193 D25 0.97856 0.00000 -0.00012 0.00018 0.00007 0.97863 D26 3.10400 0.00001 -0.00009 0.00018 0.00009 3.10409 D27 0.01334 0.00000 -0.00025 0.00030 0.00005 0.01339 D28 3.13523 0.00000 -0.00023 0.00034 0.00011 3.13534 D29 -2.05995 0.00000 -0.00028 0.00041 0.00013 -2.05982 D30 1.06194 0.00000 -0.00026 0.00045 0.00020 1.06213 D31 2.08886 -0.00001 -0.00028 0.00035 0.00007 2.08894 D32 -1.07243 0.00000 -0.00026 0.00040 0.00014 -1.07230 D33 -0.97533 0.00000 -0.00011 0.00013 0.00001 -0.97532 D34 -3.11589 0.00000 -0.00004 0.00010 0.00006 -3.11583 D35 1.04193 0.00000 -0.00008 0.00007 -0.00001 1.04192 D36 -2.99488 0.00000 -0.00010 0.00009 -0.00001 -2.99489 D37 1.14775 0.00000 -0.00003 0.00006 0.00003 1.14778 D38 -0.97761 0.00000 -0.00007 0.00003 -0.00004 -0.97765 D39 1.16179 0.00000 -0.00013 0.00008 -0.00005 1.16174 D40 -0.97876 0.00000 -0.00006 0.00005 -0.00001 -0.97877 D41 -3.10413 -0.00001 -0.00010 0.00002 -0.00008 -3.10421 D42 -0.02262 0.00000 0.00026 -0.00032 -0.00006 -0.02268 D43 3.13490 0.00000 0.00024 -0.00035 -0.00011 3.13479 D44 1.02610 0.00001 0.00001 0.00004 0.00005 1.02615 D45 3.14143 0.00000 -0.00001 0.00005 0.00005 3.14147 D46 -1.00485 -0.00001 -0.00002 -0.00004 -0.00006 -1.00491 D47 -2.12734 0.00001 -0.00003 0.00001 -0.00002 -2.12736 D48 -0.01201 0.00000 -0.00005 0.00002 -0.00003 -0.01204 D49 2.12490 -0.00001 -0.00006 -0.00007 -0.00013 2.12477 D50 0.00007 0.00000 0.00005 -0.00009 -0.00003 0.00004 D51 3.12891 0.00000 0.00002 -0.00013 -0.00011 3.12879 D52 -3.12878 0.00000 0.00010 -0.00005 0.00004 -3.12873 D53 0.00006 0.00000 0.00007 -0.00010 -0.00003 0.00002 D54 3.12058 0.00000 -0.00010 0.00037 0.00027 3.12085 D55 1.07173 0.00000 -0.00012 0.00034 0.00022 1.07195 D56 -1.04768 0.00000 -0.00010 0.00029 0.00020 -1.04748 D57 -1.15482 0.00001 -0.00010 0.00040 0.00030 -1.15452 D58 3.07951 0.00000 -0.00011 0.00036 0.00025 3.07976 D59 0.96011 0.00000 -0.00009 0.00032 0.00023 0.96034 D60 1.00091 0.00000 -0.00015 0.00033 0.00018 1.00109 D61 -1.04794 -0.00001 -0.00017 0.00030 0.00013 -1.04781 D62 3.11584 0.00000 -0.00015 0.00026 0.00011 3.11595 D63 -1.02610 -0.00001 -0.00003 -0.00001 -0.00004 -1.02614 D64 2.12736 -0.00001 0.00000 0.00003 0.00003 2.12739 D65 -3.14142 0.00000 -0.00002 -0.00001 -0.00003 -3.14145 D66 0.01204 0.00000 0.00001 0.00003 0.00004 0.01208 D67 1.00494 0.00001 -0.00001 0.00003 0.00002 1.00496 D68 -2.12479 0.00001 0.00003 0.00007 0.00009 -2.12469 D69 1.04687 0.00001 -0.00008 0.00027 0.00018 1.04705 D70 -3.12155 0.00000 -0.00014 0.00030 0.00017 -3.12139 D71 -1.07267 0.00000 -0.00011 0.00030 0.00020 -1.07247 D72 -0.96095 0.00000 -0.00010 0.00026 0.00016 -0.96079 D73 1.15381 -0.00001 -0.00016 0.00030 0.00014 1.15396 D74 -3.08048 0.00000 -0.00012 0.00030 0.00017 -3.08031 D75 -3.11662 0.00001 -0.00007 0.00030 0.00022 -3.11640 D76 -1.00186 0.00000 -0.00013 0.00034 0.00021 -1.00165 D77 1.04703 0.00001 -0.00010 0.00034 0.00024 1.04727 D78 0.00055 0.00000 0.00015 -0.00040 -0.00025 0.00030 D79 -2.10072 0.00000 0.00020 -0.00049 -0.00029 -2.10101 D80 2.10861 0.00000 0.00020 -0.00043 -0.00023 2.10838 D81 2.10204 0.00000 0.00018 -0.00046 -0.00027 2.10176 D82 0.00076 0.00000 0.00024 -0.00055 -0.00031 0.00045 D83 -2.07309 0.00000 0.00023 -0.00049 -0.00026 -2.07335 D84 -2.10733 -0.00001 0.00015 -0.00047 -0.00032 -2.10766 D85 2.07458 -0.00001 0.00020 -0.00057 -0.00036 2.07421 D86 0.00073 0.00000 0.00020 -0.00050 -0.00031 0.00042 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-3.462561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3984 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2199 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,6) 1.121 -DE/DX = 0.0 ! ! R6 R(2,12) 1.536 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,7) 1.121 -DE/DX = 0.0 ! ! R9 R(3,11) 1.536 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.3985 -DE/DX = 0.0 ! ! R11 R(4,8) 1.2199 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5044 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3441 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0931 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1181 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5351 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5044 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1181 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5351 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0931 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1192 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1207 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5254 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1192 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1207 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0635 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.224 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.7043 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.1092 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.8916 -DE/DX = 0.0 ! ! A6 A(1,2,12) 113.1881 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.2774 -DE/DX = 0.0 ! ! A8 A(3,2,12) 109.5849 -DE/DX = 0.0 ! ! A9 A(6,2,12) 109.7021 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.1106 -DE/DX = 0.0 ! ! A11 A(2,3,7) 111.2825 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.5789 -DE/DX = 0.0 ! ! A13 A(4,3,7) 108.8949 -DE/DX = 0.0 ! ! A14 A(4,3,11) 113.187 -DE/DX = 0.0 ! ! A15 A(7,3,11) 109.7 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.0633 -DE/DX = 0.0 ! ! A17 A(3,4,8) 133.2284 -DE/DX = 0.0 ! ! A18 A(5,4,8) 115.6999 -DE/DX = 0.0 ! ! A19 A(1,5,4) 109.6371 -DE/DX = 0.0 ! ! A20 A(11,10,13) 114.2326 -DE/DX = 0.0 ! ! A21 A(11,10,16) 119.6583 -DE/DX = 0.0 ! ! A22 A(13,10,16) 126.1052 -DE/DX = 0.0 ! ! A23 A(3,11,10) 106.6431 -DE/DX = 0.0 ! ! A24 A(3,11,17) 110.3541 -DE/DX = 0.0 ! ! A25 A(3,11,18) 108.6509 -DE/DX = 0.0 ! ! A26 A(10,11,17) 112.6401 -DE/DX = 0.0 ! ! A27 A(10,11,18) 107.4801 -DE/DX = 0.0 ! ! A28 A(17,11,18) 110.8878 -DE/DX = 0.0 ! ! A29 A(2,12,13) 106.6463 -DE/DX = 0.0 ! ! A30 A(2,12,14) 110.3506 -DE/DX = 0.0 ! ! A31 A(2,12,21) 108.6588 -DE/DX = 0.0 ! ! A32 A(13,12,14) 112.6429 -DE/DX = 0.0 ! ! A33 A(13,12,21) 107.4689 -DE/DX = 0.0 ! ! A34 A(14,12,21) 110.8887 -DE/DX = 0.0 ! ! A35 A(10,13,12) 114.229 -DE/DX = 0.0 ! ! A36 A(10,13,15) 126.1058 -DE/DX = 0.0 ! ! A37 A(12,13,15) 119.6613 -DE/DX = 0.0 ! ! A38 A(11,18,19) 109.0557 -DE/DX = 0.0 ! ! A39 A(11,18,20) 109.3115 -DE/DX = 0.0 ! ! A40 A(11,18,21) 110.0692 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.6023 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.3381 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.4133 -DE/DX = 0.0 ! ! A44 A(12,21,18) 110.0669 -DE/DX = 0.0 ! ! A45 A(12,21,22) 109.0488 -DE/DX = 0.0 ! ! A46 A(12,21,23) 109.3188 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.3353 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.4166 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.6037 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.7792 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 118.0036 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) -119.7048 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -179.6636 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) -60.8808 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 61.4107 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 1.3022 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -179.5999 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0085 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 117.1549 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -121.3443 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -117.1309 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0156 -DE/DX = 0.0 ! ! D14 D(6,2,3,11) 121.5164 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 121.3648 -DE/DX = 0.0 ! ! D16 D(12,2,3,7) -121.4887 -DE/DX = 0.0 ! ! D17 D(12,2,3,11) 0.0121 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 171.5809 -DE/DX = 0.0 ! ! D19 D(1,2,12,14) -65.7709 -DE/DX = 0.0 ! ! D20 D(1,2,12,21) 56.0077 -DE/DX = 0.0 ! ! D21 D(3,2,12,13) 55.8667 -DE/DX = 0.0 ! ! D22 D(3,2,12,14) 178.5149 -DE/DX = 0.0 ! ! D23 D(3,2,12,21) -59.7065 -DE/DX = 0.0 ! ! D24 D(6,2,12,13) -66.5806 -DE/DX = 0.0 ! ! D25 D(6,2,12,14) 56.0675 -DE/DX = 0.0 ! ! D26 D(6,2,12,21) 177.8461 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.7644 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) 179.6355 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) -118.0266 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 60.8445 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) 119.6831 -DE/DX = 0.0 ! ! D32 D(11,3,4,8) -61.4459 -DE/DX = 0.0 ! ! D33 D(2,3,11,10) -55.8824 -DE/DX = 0.0 ! ! D34 D(2,3,11,17) -178.5272 -DE/DX = 0.0 ! ! D35 D(2,3,11,18) 59.6983 -DE/DX = 0.0 ! ! D36 D(4,3,11,10) -171.5938 -DE/DX = 0.0 ! ! D37 D(4,3,11,17) 65.7614 -DE/DX = 0.0 ! ! D38 D(4,3,11,18) -56.0131 -DE/DX = 0.0 ! ! D39 D(7,3,11,10) 66.5658 -DE/DX = 0.0 ! ! D40 D(7,3,11,17) -56.0789 -DE/DX = 0.0 ! ! D41 D(7,3,11,18) -177.8534 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -1.2963 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) 179.6166 -DE/DX = 0.0 ! ! D44 D(13,10,11,3) 58.7912 -DE/DX = 0.0 ! ! D45 D(13,10,11,17) 179.9906 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) -57.5734 -DE/DX = 0.0 ! ! D47 D(16,10,11,3) -121.8876 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -0.6882 -DE/DX = 0.0 ! ! D49 D(16,10,11,18) 121.7478 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0042 -DE/DX = 0.0 ! ! D51 D(11,10,13,15) 179.2731 -DE/DX = 0.0 ! ! D52 D(16,10,13,12) -179.2657 -DE/DX = 0.0 ! ! D53 D(16,10,13,15) 0.0033 -DE/DX = 0.0 ! ! D54 D(3,11,18,19) 178.7961 -DE/DX = 0.0 ! ! D55 D(3,11,18,20) 61.4054 -DE/DX = 0.0 ! ! D56 D(3,11,18,21) -60.0275 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -66.1664 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 176.4428 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) 55.01 -DE/DX = 0.0 ! ! D60 D(17,11,18,19) 57.3479 -DE/DX = 0.0 ! ! D61 D(17,11,18,20) -60.0428 -DE/DX = 0.0 ! ! D62 D(17,11,18,21) 178.5244 -DE/DX = 0.0 ! ! D63 D(2,12,13,10) -58.791 -DE/DX = 0.0 ! ! D64 D(2,12,13,15) 121.8887 -DE/DX = 0.0 ! ! D65 D(14,12,13,10) -179.99 -DE/DX = 0.0 ! ! D66 D(14,12,13,15) 0.6898 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) 57.579 -DE/DX = 0.0 ! ! D68 D(21,12,13,15) -121.7413 -DE/DX = 0.0 ! ! D69 D(2,12,21,18) 59.981 -DE/DX = 0.0 ! ! D70 D(2,12,21,22) -178.8518 -DE/DX = 0.0 ! ! D71 D(2,12,21,23) -61.4592 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) -55.0585 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 66.1087 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -176.4987 -DE/DX = 0.0 ! ! D75 D(14,12,21,18) -178.5694 -DE/DX = 0.0 ! ! D76 D(14,12,21,22) -57.4022 -DE/DX = 0.0 ! ! D77 D(14,12,21,23) 59.9904 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) 0.0318 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -120.3624 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 120.8146 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 120.4377 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0436 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -118.7794 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -120.7413 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 118.8646 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416434 1.139207 -0.209131 2 6 0 -0.090089 0.772558 -0.833058 3 6 0 -0.086204 -0.776760 -0.828956 4 6 0 -1.410758 -1.146776 -0.203290 5 8 0 -2.149744 -0.004758 0.121365 6 1 0 -0.056533 1.176664 -1.878128 7 1 0 -0.050325 -1.186307 -1.871811 8 8 0 -1.947452 -2.213154 0.047481 9 8 0 -1.958205 2.204238 0.036450 10 6 0 2.343686 -0.667610 -0.655628 11 6 0 1.123110 -1.286349 -0.030654 12 6 0 1.116759 1.292577 -0.037772 13 6 0 2.340366 0.676475 -0.659391 14 1 0 1.141486 2.410312 -0.055124 15 1 0 3.130579 1.321495 -1.052420 16 1 0 3.137109 -1.310900 -1.045008 17 1 0 1.153474 -2.404014 -0.041791 18 6 0 1.021633 -0.755873 1.406296 19 1 0 1.888377 -1.141369 2.000169 20 1 0 0.084849 -1.147483 1.880637 21 6 0 1.018347 0.769557 1.402142 22 1 0 1.883893 1.161966 1.993256 23 1 0 0.080262 1.159760 1.875013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510929 0.000000 3 C 2.413425 1.549328 0.000000 4 C 2.285997 2.413424 1.510898 0.000000 5 O 1.398437 2.399442 2.399437 1.398466 0.000000 6 H 2.153203 1.120981 2.217545 3.168182 3.126542 7 H 3.168402 2.217598 1.120965 2.153207 3.126719 8 O 3.403844 3.624862 2.509106 1.219872 2.218872 9 O 1.219884 2.509105 3.624867 3.403890 2.218910 10 C 4.195526 2.833518 2.438508 3.811831 4.608037 11 C 3.516313 2.520873 1.536036 2.543574 3.518119 12 C 2.543610 1.536029 2.520962 3.516558 3.518302 13 C 3.811876 2.438546 2.833528 4.195617 4.608118 14 H 2.860485 2.191847 3.501922 4.380499 4.086062 15 H 4.628141 3.274470 3.847116 5.238046 5.569429 16 H 5.237982 3.847145 3.274405 4.628014 5.569313 17 H 4.380278 3.501880 2.191891 2.860422 4.085866 18 C 3.484982 2.930314 2.494813 2.942805 3.503264 19 H 4.582990 3.950268 3.469273 3.967310 4.596543 20 H 3.442372 3.328859 2.740180 2.565072 3.065007 21 C 2.942957 2.494947 2.930687 3.485727 3.503820 22 H 3.967767 3.469336 3.950293 4.583647 4.597330 23 H 2.565964 2.740911 3.330055 3.444211 3.066645 6 7 8 9 10 6 H 0.000000 7 H 2.362987 0.000000 8 O 4.332945 2.887419 0.000000 9 O 2.887537 4.333273 4.417419 0.000000 10 C 3.264491 2.734856 4.614860 5.218500 0.000000 11 C 3.297142 2.185593 3.208336 4.656522 1.504405 12 C 2.185626 3.297067 4.656910 3.208121 2.393622 13 C 2.735075 3.264248 5.218716 4.614755 1.344093 14 H 2.506088 4.201955 5.561339 3.107882 3.358495 15 H 3.295520 4.132629 6.284101 5.278314 2.175588 16 H 4.132966 3.295278 5.278290 6.283945 1.093142 17 H 4.202083 2.506175 3.108076 5.560994 2.192829 18 C 3.960377 3.475680 3.575684 4.417938 2.450947 19 H 4.919058 4.330452 4.435684 5.463101 2.735875 20 H 4.421534 3.755083 2.937067 4.336949 3.430052 21 C 3.475812 3.960584 4.419008 3.575372 2.838377 22 H 4.330482 4.918772 5.464126 4.435892 3.251974 23 H 3.755671 4.422643 4.339129 2.937107 3.855711 11 12 13 14 15 11 C 0.000000 12 C 2.578943 0.000000 13 C 2.393679 1.504395 0.000000 14 H 3.696787 1.118143 2.192862 0.000000 15 H 3.445982 2.255176 1.093143 2.477219 0.000000 16 H 2.255151 3.445929 2.175582 4.337026 2.632414 17 H 1.118133 3.696775 3.358504 4.814359 4.337019 18 C 1.535099 2.508092 2.838615 3.489246 3.848168 19 H 2.175062 3.266908 3.253015 4.170912 4.114252 20 H 2.179519 3.270936 3.855634 4.185875 4.896442 21 C 2.508112 1.535117 2.450778 2.197923 3.284971 22 H 3.266381 2.175000 2.735069 2.511055 3.294817 23 H 3.271475 2.179613 3.429991 2.532885 4.230894 16 17 18 19 20 16 H 0.000000 17 H 2.477125 0.000000 18 C 3.285146 2.197887 0.000000 19 H 3.295630 2.510768 1.119168 0.000000 20 H 4.231121 2.533093 1.120679 1.807494 0.000000 21 C 3.847855 3.489234 1.525439 2.183168 2.185273 22 H 4.112986 4.170268 2.183144 2.303349 2.929640 23 H 4.896427 4.186455 2.185298 2.929187 2.307254 21 22 23 21 C 0.000000 22 H 1.119183 0.000000 23 H 1.120656 1.807504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410948 -1.143157 -0.196979 2 6 0 0.087599 -0.774508 -0.826067 3 6 0 0.087874 0.774820 -0.825836 4 6 0 1.411412 1.142840 -0.196851 5 8 0 2.146277 -0.000344 0.133015 6 1 0 0.056298 -1.181133 -1.870229 7 1 0 0.056435 1.181854 -1.869818 8 8 0 1.950171 2.208396 0.052982 9 8 0 1.949060 -2.209022 0.052988 10 6 0 -2.342843 0.672630 -0.660027 11 6 0 -1.122610 1.289649 -0.032687 12 6 0 -1.123184 -1.289295 -0.033361 13 6 0 -2.343131 -0.671464 -0.660432 14 1 0 -1.150865 -2.406999 -0.048009 15 1 0 -3.133818 -1.315340 -1.054385 16 1 0 -3.133280 1.317073 -1.053550 17 1 0 -1.149928 2.407360 -0.046705 18 6 0 -1.027160 0.762495 1.405898 19 1 0 -1.894758 1.151800 1.996027 20 1 0 -0.090847 1.152772 1.882262 21 6 0 -1.027970 -0.762944 1.405553 22 1 0 -1.896456 -1.151548 1.994865 23 1 0 -0.092457 -1.154482 1.882400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962106 0.9032475 0.6744205 ********************************************************************** 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 -- -1.59344 -1.48292 -1.45387 -1.37370 -1.21541 Alpha occ. eigenvalues -- -1.21101 -1.17971 -0.97502 -0.90160 -0.87239 Alpha occ. eigenvalues -- -0.84118 -0.79482 -0.69156 -0.68124 -0.66653 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59976 -0.58575 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51673 -0.51227 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11278 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17932 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694776 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136896 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136907 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.694770 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249337 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857647 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857636 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254949 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254971 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163543 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066987 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066985 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.163538 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877481 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854436 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854442 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.877486 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164497 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901342 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902779 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164492 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901353 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902750 Mulliken atomic charges: 1 1 C 0.305224 2 C -0.136896 3 C -0.136907 4 C 0.305230 5 O -0.249337 6 H 0.142353 7 H 0.142364 8 O -0.254949 9 O -0.254971 10 C -0.163543 11 C -0.066987 12 C -0.066985 13 C -0.163538 14 H 0.122519 15 H 0.145564 16 H 0.145558 17 H 0.122514 18 C -0.164497 19 H 0.098658 20 H 0.097221 21 C -0.164492 22 H 0.098647 23 H 0.097250 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305224 2 C 0.005458 3 C 0.005458 4 C 0.305230 5 O -0.249337 8 O -0.254949 9 O -0.254971 10 C -0.017985 11 C 0.055527 12 C 0.055533 13 C -0.017974 18 C 0.031382 21 C 0.031405 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9899 Y= 0.0013 Z= -1.6549 Tot= 5.2571 N-N= 4.753792977100D+02 E-N=-8.523687616317D+02 KE=-4.740260324720D+01 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\02-Nov-2012\0\\ # opt=modredundant am1 geom=connectivity\\Title Card Required\\0,1\C,- 1.416433679,1.1392068108,-0.2091305932\C,-0.0900891201,0.7725582321,-0 .8330584801\C,-0.0862038092,-0.7767595979,-0.8289559974\C,-1.410757798 6,-1.1467758066,-0.2032901731\O,-2.149744419,-0.0047576541,0.121364892 6\H,-0.0565327821,1.1766642786,-1.8781277246\H,-0.0503247659,-1.186306 5482,-1.871811021\O,-1.9474519742,-2.2131537251,0.0474809401\O,-1.9582 049154,2.2042380879,0.036449505\C,2.3436856541,-0.6676096029,-0.655627 538\C,1.1231096991,-1.2863486819,-0.0306539942\C,1.1167593593,1.292576 9668,-0.0377715767\C,2.3403659024,0.6764745237,-0.6593907256\H,1.14148 55833,2.4103116162,-0.0551243658\H,3.1305790382,1.3214952891,-1.052420 3281\H,3.1371086173,-1.3108997745,-1.0450075302\H,1.1534739617,-2.4040 136826,-0.0417912115\C,1.0216332064,-0.7558729376,1.4062962117\H,1.888 3765289,-1.1413685211,2.0001691741\H,0.0848492448,-1.1474828013,1.8806 369815\C,1.0183468913,0.7695569888,1.402141805\H,1.8838927756,1.161965 5792,1.9932556576\H,0.0802616512,1.1597602506,1.8750129716\\Version=EM 64L-G09RevC.01\State=1-A\HF=-0.1599094\RMSD=3.717e-09\RMSF=1.529e-05\D ipole=1.9652371,0.0031594,-0.6448084\PG=C01 [X(C10H10O3)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 1 minutes 4.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 06:06:09 2012.