Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65255/Gau-9873.inp -scrdir=/home/scan-user-1/run/65255/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9874. 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.2861488.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 2.35735 -0.67569 -0.65557 C 1.18785 -1.30885 0.0083 C 1.19129 1.30789 0.00503 C 2.35902 0.67004 -0.65733 H 1.17846 2.41773 -0.03758 H 3.13587 1.29824 -1.10532 H 3.13252 -1.3071 -1.10193 H 1.17309 -2.41889 -0.03074 C 1.01486 -0.76103 1.41425 H 1.84781 -1.14443 2.05887 H 0.05406 -1.1452 1.84783 C 1.01705 0.76419 1.41237 H 1.85124 1.14677 2.05587 H 0.05748 1.15224 1.84524 C -1.42356 1.14312 -0.21109 C -0.14292 0.75894 -0.89682 C -0.14351 -0.76033 -0.89536 C -1.42542 -1.14204 -0.21046 O -2.14236 0.00122 0.16752 H -0.0572 1.21743 -1.90547 H -0.05636 -1.22047 -1.90314 O -1.9476 -2.20952 0.06626 O -1.94367 2.21159 0.06577 The following ModRedundant input section has been read: B 3 16 D B 2 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4864 estimate D2E/DX2 ! ! R2 R(1,4) 1.3457 estimate D2E/DX2 ! ! R3 R(1,7) 1.0949 estimate D2E/DX2 ! ! R4 R(2,8) 1.1108 estimate D2E/DX2 ! ! R5 R(2,9) 1.5188 estimate D2E/DX2 ! ! R6 R(2,17) 1.7 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.4863 estimate D2E/DX2 ! ! R8 R(3,5) 1.1107 estimate D2E/DX2 ! ! R9 R(3,12) 1.5187 estimate D2E/DX2 ! ! R10 R(3,16) 1.7014 calc D2E/DXDY, step= 0.0026 ! ! R11 R(4,6) 1.0949 estimate D2E/DX2 ! ! R12 R(9,10) 1.1209 estimate D2E/DX2 ! ! R13 R(9,11) 1.1219 estimate D2E/DX2 ! ! R14 R(9,12) 1.5252 estimate D2E/DX2 ! ! R15 R(12,13) 1.1209 estimate D2E/DX2 ! ! R16 R(12,14) 1.1219 estimate D2E/DX2 ! ! R17 R(15,16) 1.5026 estimate D2E/DX2 ! ! R18 R(15,19) 1.4014 estimate D2E/DX2 ! ! R19 R(15,23) 1.2202 estimate D2E/DX2 ! ! R20 R(16,17) 1.5193 estimate D2E/DX2 ! ! R21 R(16,20) 1.1113 estimate D2E/DX2 ! ! R22 R(17,18) 1.5027 estimate D2E/DX2 ! ! R23 R(17,21) 1.1113 estimate D2E/DX2 ! ! R24 R(18,19) 1.4014 estimate D2E/DX2 ! ! R25 R(18,22) 1.2202 estimate D2E/DX2 ! ! A1 A(2,1,4) 115.3108 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.5693 estimate D2E/DX2 ! ! A3 A(4,1,7) 125.1188 estimate D2E/DX2 ! ! A4 A(1,2,8) 114.8614 estimate D2E/DX2 ! ! A5 A(1,2,9) 110.4519 estimate D2E/DX2 ! ! A6 A(1,2,17) 103.9652 estimate D2E/DX2 ! ! A7 A(8,2,9) 113.0456 estimate D2E/DX2 ! ! A8 A(8,2,17) 107.058 estimate D2E/DX2 ! ! A9 A(9,2,17) 106.6481 estimate D2E/DX2 ! ! A10 A(4,3,5) 114.8841 estimate D2E/DX2 ! ! A11 A(4,3,12) 110.4541 estimate D2E/DX2 ! ! A12 A(4,3,16) 103.9701 estimate D2E/DX2 ! ! A13 A(5,3,12) 113.0742 estimate D2E/DX2 ! ! A14 A(5,3,16) 107.037 estimate D2E/DX2 ! ! A15 A(12,3,16) 106.6012 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.3147 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.1107 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.5736 estimate D2E/DX2 ! ! A19 A(2,9,10) 108.9272 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.3764 estimate D2E/DX2 ! ! A21 A(2,9,12) 111.0625 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.2789 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.9806 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.1285 estimate D2E/DX2 ! ! A25 A(3,12,9) 111.0572 estimate D2E/DX2 ! ! A26 A(3,12,13) 108.9307 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.3803 estimate D2E/DX2 ! ! A28 A(9,12,13) 109.9791 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.1313 estimate D2E/DX2 ! ! A30 A(13,12,14) 107.2757 estimate D2E/DX2 ! ! A31 A(16,15,19) 110.6158 estimate D2E/DX2 ! ! A32 A(16,15,23) 133.6877 estimate D2E/DX2 ! ! A33 A(19,15,23) 115.6958 estimate D2E/DX2 ! ! A34 A(3,16,15) 110.1177 estimate D2E/DX2 ! ! A35 A(3,16,17) 108.8107 estimate D2E/DX2 ! ! A36 A(3,16,20) 106.7088 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.7676 estimate D2E/DX2 ! ! A38 A(15,16,20) 111.9913 estimate D2E/DX2 ! ! A39 A(17,16,20) 114.4235 estimate D2E/DX2 ! ! A40 A(2,17,16) 108.8359 estimate D2E/DX2 ! ! A41 A(2,17,18) 110.1118 estimate D2E/DX2 ! ! A42 A(2,17,21) 106.6805 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.7611 estimate D2E/DX2 ! ! A44 A(16,17,21) 114.4034 estimate D2E/DX2 ! ! A45 A(18,17,21) 112.0281 estimate D2E/DX2 ! ! A46 A(17,18,19) 110.618 estimate D2E/DX2 ! ! A47 A(17,18,22) 133.6843 estimate D2E/DX2 ! ! A48 A(19,18,22) 115.697 estimate D2E/DX2 ! ! A49 A(15,19,18) 109.2362 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 177.6216 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -53.0861 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 60.9819 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -2.0141 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 127.2782 estimate D2E/DX2 ! ! D6 D(7,1,2,17) -118.6538 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0096 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.6174 estimate D2E/DX2 ! ! D9 D(7,1,4,3) 179.6222 estimate D2E/DX2 ! ! D10 D(7,1,4,6) -0.0048 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -70.5265 estimate D2E/DX2 ! ! D12 D(1,2,9,11) 172.5082 estimate D2E/DX2 ! ! D13 D(1,2,9,12) 50.7491 estimate D2E/DX2 ! ! D14 D(8,2,9,10) 59.7348 estimate D2E/DX2 ! ! D15 D(8,2,9,11) -57.2306 estimate D2E/DX2 ! ! D16 D(8,2,9,12) -178.9896 estimate D2E/DX2 ! ! D17 D(17,2,9,10) 177.1179 estimate D2E/DX2 ! ! D18 D(17,2,9,11) 60.1526 estimate D2E/DX2 ! ! D19 D(17,2,9,12) -61.6065 estimate D2E/DX2 ! ! D20 D(1,2,17,16) -56.6728 estimate D2E/DX2 ! ! D21 D(1,2,17,18) -170.9782 estimate D2E/DX2 ! ! D22 D(1,2,17,21) 67.2399 estimate D2E/DX2 ! ! D23 D(8,2,17,16) -178.6425 estimate D2E/DX2 ! ! D24 D(8,2,17,18) 67.052 estimate D2E/DX2 ! ! D25 D(8,2,17,21) -54.7298 estimate D2E/DX2 ! ! D26 D(9,2,17,16) 60.0825 estimate D2E/DX2 ! ! D27 D(9,2,17,18) -54.223 estimate D2E/DX2 ! ! D28 D(9,2,17,21) -176.0048 estimate D2E/DX2 ! ! D29 D(5,3,4,1) -177.5651 estimate D2E/DX2 ! ! D30 D(5,3,4,6) 2.0841 estimate D2E/DX2 ! ! D31 D(12,3,4,1) 53.0812 estimate D2E/DX2 ! ! D32 D(12,3,4,6) -127.2696 estimate D2E/DX2 ! ! D33 D(16,3,4,1) -60.9361 estimate D2E/DX2 ! ! D34 D(16,3,4,6) 118.713 estimate D2E/DX2 ! ! D35 D(4,3,12,9) -50.767 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 70.5056 estimate D2E/DX2 ! ! D37 D(4,3,12,14) -172.5287 estimate D2E/DX2 ! ! D38 D(5,3,12,9) 178.9143 estimate D2E/DX2 ! ! D39 D(5,3,12,13) -59.8131 estimate D2E/DX2 ! ! D40 D(5,3,12,14) 57.1526 estimate D2E/DX2 ! ! D41 D(16,3,12,9) 61.5706 estimate D2E/DX2 ! ! D42 D(16,3,12,13) -177.1567 estimate D2E/DX2 ! ! D43 D(16,3,12,14) -60.191 estimate D2E/DX2 ! ! D44 D(4,3,16,15) 170.8589 estimate D2E/DX2 ! ! D45 D(4,3,16,17) 56.5565 estimate D2E/DX2 ! ! D46 D(4,3,16,20) -67.383 estimate D2E/DX2 ! ! D47 D(5,3,16,15) -67.1529 estimate D2E/DX2 ! ! D48 D(5,3,16,17) 178.5447 estimate D2E/DX2 ! ! D49 D(5,3,16,20) 54.6052 estimate D2E/DX2 ! ! D50 D(12,3,16,15) 54.1191 estimate D2E/DX2 ! ! D51 D(12,3,16,17) -60.1833 estimate D2E/DX2 ! ! D52 D(12,3,16,20) 175.8772 estimate D2E/DX2 ! ! D53 D(2,9,12,3) 0.0124 estimate D2E/DX2 ! ! D54 D(2,9,12,13) -120.643 estimate D2E/DX2 ! ! D55 D(2,9,12,14) 121.3346 estimate D2E/DX2 ! ! D56 D(10,9,12,3) 120.6679 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0125 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -118.0099 estimate D2E/DX2 ! ! D59 D(11,9,12,3) -121.3067 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 118.0379 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0155 estimate D2E/DX2 ! ! D62 D(19,15,16,3) -117.1326 estimate D2E/DX2 ! ! D63 D(19,15,16,17) -0.2809 estimate D2E/DX2 ! ! D64 D(19,15,16,20) 124.3031 estimate D2E/DX2 ! ! D65 D(23,15,16,3) 63.2031 estimate D2E/DX2 ! ! D66 D(23,15,16,17) -179.9452 estimate D2E/DX2 ! ! D67 D(23,15,16,20) -55.3612 estimate D2E/DX2 ! ! D68 D(16,15,19,18) 0.3897 estimate D2E/DX2 ! ! D69 D(23,15,19,18) -179.8797 estimate D2E/DX2 ! ! D70 D(3,16,17,2) 0.0705 estimate D2E/DX2 ! ! D71 D(3,16,17,18) 117.819 estimate D2E/DX2 ! ! D72 D(3,16,17,21) -119.1252 estimate D2E/DX2 ! ! D73 D(15,16,17,2) -117.6761 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.0723 estimate D2E/DX2 ! ! D75 D(15,16,17,21) 123.1281 estimate D2E/DX2 ! ! D76 D(20,16,17,2) 119.2975 estimate D2E/DX2 ! ! D77 D(20,16,17,18) -122.9541 estimate D2E/DX2 ! ! D78 D(20,16,17,21) 0.1017 estimate D2E/DX2 ! ! D79 D(2,17,18,19) 117.0308 estimate D2E/DX2 ! ! D80 D(2,17,18,22) -63.2945 estimate D2E/DX2 ! ! D81 D(16,17,18,19) 0.156 estimate D2E/DX2 ! ! D82 D(16,17,18,22) 179.8307 estimate D2E/DX2 ! ! D83 D(21,17,18,19) -124.4208 estimate D2E/DX2 ! ! D84 D(21,17,18,22) 55.2539 estimate D2E/DX2 ! ! D85 D(17,18,19,15) -0.34 estimate D2E/DX2 ! ! D86 D(22,18,19,15) 179.9211 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357352 -0.675687 -0.655574 2 6 0 1.187848 -1.308849 0.008303 3 6 0 1.191291 1.307885 0.005028 4 6 0 2.359016 0.670041 -0.657331 5 1 0 1.178455 2.417731 -0.037580 6 1 0 3.135869 1.298243 -1.105318 7 1 0 3.132523 -1.307097 -1.101933 8 1 0 1.173090 -2.418886 -0.030742 9 6 0 1.014863 -0.761030 1.414254 10 1 0 1.847808 -1.144427 2.058874 11 1 0 0.054065 -1.145203 1.847828 12 6 0 1.017046 0.764190 1.412370 13 1 0 1.851242 1.146767 2.055873 14 1 0 0.057482 1.152236 1.845245 15 6 0 -1.423563 1.143120 -0.211086 16 6 0 -0.142915 0.758940 -0.896817 17 6 0 -0.143514 -0.760334 -0.895357 18 6 0 -1.425417 -1.142037 -0.210461 19 8 0 -2.142360 0.001215 0.167521 20 1 0 -0.057199 1.217425 -1.905468 21 1 0 -0.056356 -1.220471 -1.903136 22 8 0 -1.947597 -2.209525 0.066259 23 8 0 -1.943671 2.211591 0.065768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486394 0.000000 3 C 2.393878 2.616739 0.000000 4 C 1.345730 2.393890 1.486320 0.000000 5 H 3.367633 3.726875 1.110738 2.198235 0.000000 6 H 2.169046 3.439749 2.239273 1.094911 2.494952 7 H 1.094899 2.239283 3.439749 2.169114 4.338845 8 H 2.198098 1.110821 3.726988 3.367567 4.836625 9 C 2.468552 1.518792 2.509473 2.854151 3.498444 10 H 2.801354 2.160422 3.265446 3.306267 4.187138 11 H 3.434036 2.167048 3.272131 3.857945 4.184916 12 C 2.854130 2.509595 1.518742 2.468483 2.205131 13 H 3.305969 3.265377 2.160431 2.801174 2.539791 14 H 3.858082 3.272464 2.167059 3.434015 2.530432 15 C 4.219117 3.588838 2.628938 3.838079 2.902626 16 C 2.892696 2.620291 1.701402 2.514939 2.288208 17 C 2.513761 1.699999 2.621054 2.892281 3.547320 18 C 3.837310 2.627705 3.591060 4.219627 4.413840 19 O 4.624185 3.582165 3.584273 4.624943 4.112107 20 H 3.313030 3.405103 2.284054 2.774089 2.540980 21 H 2.771134 2.282422 3.404452 3.310602 4.271015 22 O 4.626693 3.262758 4.714715 5.230908 5.585202 23 O 5.230249 4.712028 3.263182 4.627350 3.130630 6 7 8 9 10 6 H 0.000000 7 H 2.605344 0.000000 8 H 4.338694 2.494575 0.000000 9 C 3.884266 3.333747 2.204889 0.000000 10 H 4.199745 3.415795 2.538895 1.120859 0.000000 11 H 4.918234 4.266639 2.530516 1.121922 1.806116 12 C 3.333673 3.884223 3.498413 1.525223 2.179668 13 H 3.415602 4.199389 4.186614 2.179655 2.291199 14 H 4.266568 4.918338 4.185310 2.182411 2.919856 15 C 4.648885 5.249295 4.411692 3.494773 4.592108 16 C 3.329376 3.878025 3.546905 2.998634 4.040036 17 C 3.877651 3.327769 2.287314 2.583823 3.583346 18 C 5.249863 4.647234 2.900841 2.956320 3.982949 19 O 5.582302 5.581002 4.109551 3.478997 4.561924 20 H 3.292788 4.146470 4.272116 4.010506 4.992335 21 H 4.143758 3.289131 2.540393 3.516201 4.396492 22 O 6.286386 5.290243 3.129206 3.562499 4.417018 23 O 5.292199 6.285892 5.582547 4.405430 5.441566 11 12 13 14 15 11 H 0.000000 12 C 2.182370 0.000000 13 H 2.919976 1.120868 0.000000 14 H 2.297443 1.121928 1.806092 0.000000 15 C 3.414518 2.955634 3.982897 2.534181 0.000000 16 C 3.346287 2.584159 3.584055 2.777362 1.502625 17 C 2.777089 2.999446 4.040525 3.348017 2.393719 18 C 2.534843 3.497557 4.594713 3.418860 2.285159 19 O 2.993658 3.480463 4.563663 2.996483 1.401413 20 H 4.436398 3.516741 4.397654 3.753031 2.177936 21 H 3.753343 4.010442 4.991642 4.437685 3.212297 22 O 2.883300 4.409547 5.445589 4.299601 3.404668 23 O 4.293571 3.560078 4.415397 2.879824 1.220159 16 17 18 19 20 16 C 0.000000 17 C 1.519274 0.000000 18 C 2.393660 1.502682 0.000000 19 O 2.388459 2.388524 1.401394 0.000000 20 H 1.111276 2.222455 3.211251 3.181877 0.000000 21 H 2.222214 1.111279 2.178446 3.183009 2.437897 22 O 3.605021 2.505908 1.220154 2.221612 4.382385 23 O 2.505890 3.605088 3.404660 2.221619 2.903947 21 22 23 21 H 0.000000 22 O 2.904055 0.000000 23 O 4.383786 4.421117 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 2.357352 -0.675687 -0.655574 2 6 0 1.187848 -1.308849 0.008303 3 6 0 1.191291 1.307885 0.005028 4 6 0 2.359016 0.670041 -0.657331 5 1 0 1.178455 2.417731 -0.037580 6 1 0 3.135869 1.298243 -1.105318 7 1 0 3.132523 -1.307097 -1.101933 8 1 0 1.173090 -2.418886 -0.030742 9 6 0 1.014863 -0.761030 1.414254 10 1 0 1.847808 -1.144427 2.058874 11 1 0 0.054065 -1.145203 1.847828 12 6 0 1.017046 0.764190 1.412370 13 1 0 1.851242 1.146767 2.055873 14 1 0 0.057482 1.152236 1.845245 15 6 0 -1.423563 1.143120 -0.211086 16 6 0 -0.142915 0.758940 -0.896817 17 6 0 -0.143514 -0.760334 -0.895357 18 6 0 -1.425417 -1.142037 -0.210461 19 8 0 -2.142360 0.001215 0.167521 20 1 0 -0.057199 1.217425 -1.905468 21 1 0 -0.056356 -1.220471 -1.903136 22 8 0 -1.947597 -2.209525 0.066259 23 8 0 -1.943671 2.211591 0.065768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785436 0.8883077 0.6689496 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 473.1939294545 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) = -0.137486982406 A.U. after 15 cycles Convg = 0.3018D-08 -V/T = 0.9971 ********************************************************************** 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 -- -1.57301 -1.47088 -1.45029 -1.37134 -1.21590 Alpha occ. eigenvalues -- -1.18733 -1.18416 -0.97537 -0.89142 -0.86907 Alpha occ. eigenvalues -- -0.84173 -0.79725 -0.68442 -0.67056 -0.66345 Alpha occ. eigenvalues -- -0.65945 -0.63096 -0.59488 -0.58482 -0.56379 Alpha occ. eigenvalues -- -0.55301 -0.54594 -0.53687 -0.51989 -0.51358 Alpha occ. eigenvalues -- -0.49855 -0.48179 -0.45792 -0.44750 -0.44461 Alpha occ. eigenvalues -- -0.43239 -0.42784 -0.41090 -0.38576 Alpha virt. eigenvalues -- 0.00137 0.02060 0.03129 0.05976 0.07608 Alpha virt. eigenvalues -- 0.08341 0.10029 0.10126 0.10750 0.11525 Alpha virt. eigenvalues -- 0.12269 0.12460 0.13004 0.13013 0.13483 Alpha virt. eigenvalues -- 0.13714 0.14554 0.15045 0.15634 0.15872 Alpha virt. eigenvalues -- 0.16037 0.16460 0.16640 0.17943 0.18988 Alpha virt. eigenvalues -- 0.19268 0.22208 0.22626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161812 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047585 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161865 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876457 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856128 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876480 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164197 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899907 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164235 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901277 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899864 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.691994 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.161498 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.161222 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692003 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.254266 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854132 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854128 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257828 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257855 Mulliken atomic charges: 1 1 C -0.161812 2 C -0.047860 3 C -0.047585 4 C -0.161865 5 H 0.123543 6 H 0.143868 7 H 0.143872 8 H 0.123520 9 C -0.164197 10 H 0.098726 11 H 0.100093 12 C -0.164235 13 H 0.098723 14 H 0.100136 15 C 0.308006 16 C -0.161498 17 C -0.161222 18 C 0.307997 19 O -0.254266 20 H 0.145868 21 H 0.145872 22 O -0.257828 23 O -0.257855 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017940 2 C 0.075660 3 C 0.075958 4 C -0.017997 9 C 0.034621 12 C 0.034624 15 C 0.308006 16 C -0.015630 17 C -0.015350 18 C 0.307997 19 O -0.254266 22 O -0.257828 23 O -0.257855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1656 Y= -0.0037 Z= -1.6866 Tot= 5.4339 N-N= 4.731939294545D+02 E-N=-8.483047570140D+02 KE=-4.728480998349D+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 0.000017375 0.000018312 0.000008593 2 6 -0.045963361 0.018934432 -0.031217921 3 6 -0.046222505 -0.019027346 -0.031230813 4 6 -0.000015458 -0.000006166 -0.000012803 5 1 0.000007732 0.000001772 0.000025184 6 1 -0.000010028 0.000011417 0.000000467 7 1 0.000000174 -0.000004297 0.000001164 8 1 0.000005061 -0.000000424 0.000021784 9 6 -0.000029538 0.000014995 -0.000000687 10 1 0.000011542 0.000002215 0.000004559 11 1 0.000016653 0.000005638 -0.000003990 12 6 -0.000023426 -0.000001221 -0.000006040 13 1 0.000011718 0.000000851 0.000000541 14 1 0.000019382 -0.000007325 -0.000005677 15 6 -0.000011615 0.000010634 -0.000003642 16 6 0.046223590 0.019021065 0.031263383 17 6 0.046007807 -0.018938111 0.031265135 18 6 -0.000022680 -0.000009065 -0.000013439 19 8 0.000004410 -0.000001001 0.000003009 20 1 0.000038192 -0.000001894 -0.000027656 21 1 -0.000059227 -0.000019533 -0.000070631 22 8 -0.000000824 0.000001675 0.000001557 23 8 -0.000004973 -0.000006623 -0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.046223590 RMS 0.014166884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057094328 RMS 0.006472503 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059265 RMS(Int)= 0.00015079 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356761 -0.675527 -0.655897 2 6 0 1.186952 -1.308459 0.007746 3 6 0 1.191405 1.308009 0.005083 4 6 0 2.358899 0.670136 -0.657449 5 1 0 1.178769 2.417862 -0.037400 6 1 0 3.135882 1.298212 -1.105387 7 1 0 3.131748 -1.307121 -1.102314 8 1 0 1.171891 -2.418485 -0.031489 9 6 0 1.014157 -0.760847 1.413833 10 1 0 1.846960 -1.144570 2.058442 11 1 0 0.053231 -1.144881 1.847247 12 6 0 1.016796 0.764311 1.412299 13 1 0 1.850987 1.146696 2.055922 14 1 0 0.057261 1.152444 1.845161 15 6 0 -1.423175 1.142936 -0.210924 16 6 0 -0.142471 0.758897 -0.896576 17 6 0 -0.142530 -0.760503 -0.894770 18 6 0 -1.424436 -1.142246 -0.209849 19 8 0 -2.141658 0.000926 0.167903 20 1 0 -0.056862 1.217227 -1.905308 21 1 0 -0.055217 -1.220738 -1.902491 22 8 0 -1.946468 -2.209774 0.066996 23 8 0 -1.943525 2.211336 0.065743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486431 0.000000 3 C 2.393609 2.616473 0.000000 4 C 1.345666 2.393906 1.486228 0.000000 5 H 3.367382 3.726604 1.110738 2.198116 0.000000 6 H 2.169037 3.439787 2.239248 1.094911 2.494895 7 H 1.094899 2.239301 3.439501 2.169043 4.338625 8 H 2.198114 1.110821 3.726725 3.367551 4.836356 9 C 2.468531 1.518821 2.509215 2.854164 3.498195 10 H 2.801345 2.160515 3.265146 3.306252 4.186879 11 H 3.433988 2.166990 3.271953 3.857965 4.184719 12 C 2.854133 2.509601 1.518668 2.468596 2.205016 13 H 3.306095 3.265540 2.160327 2.801333 2.539633 14 H 3.858039 3.272360 2.167111 3.434125 2.530435 15 C 4.218142 3.587467 2.628675 3.837578 2.902699 16 C 2.891653 2.618994 1.701099 2.514342 2.288236 17 C 2.512118 1.697738 2.620660 2.891401 3.547241 18 C 3.835914 2.625704 3.590623 4.218851 4.413704 19 O 4.622987 3.580473 3.583892 4.624291 4.112051 20 H 3.311966 3.403812 2.283857 2.773511 2.541139 21 H 2.769276 2.280282 3.404036 3.309606 4.270912 22 O 4.625393 3.261012 4.714326 5.230190 5.585071 23 O 5.229455 4.710861 3.263045 4.627003 3.130817 6 7 8 9 10 6 H 0.000000 7 H 2.605339 0.000000 8 H 4.338705 2.494562 0.000000 9 C 3.884317 3.333707 2.204904 0.000000 10 H 4.199800 3.415770 2.538975 1.120859 0.000000 11 H 4.918282 4.266556 2.530438 1.121922 1.806120 12 C 3.333815 3.884216 3.498395 1.525161 2.179564 13 H 3.415814 4.199526 4.186762 2.179744 2.291270 14 H 4.266719 4.918286 4.185182 2.182287 2.919723 15 C 4.648566 5.248302 4.410247 3.493539 4.590914 16 C 3.328973 3.877018 3.545657 2.997566 4.038955 17 C 3.876939 3.326073 2.285139 2.582165 3.581486 18 C 5.249222 4.645696 2.898536 2.954412 3.980853 19 O 5.581814 5.579718 4.107665 3.477328 4.560195 20 H 3.292422 4.145403 4.270765 4.009558 4.991386 21 H 4.142897 3.287019 2.537920 3.514693 4.394664 22 O 6.285756 5.288700 3.126887 3.560710 4.414818 23 O 5.292042 6.285085 5.581265 4.404442 5.440656 11 12 13 14 15 11 H 0.000000 12 C 2.182350 0.000000 13 H 2.920068 1.120868 0.000000 14 H 2.297330 1.121928 1.806074 0.000000 15 C 3.413203 2.954939 3.982304 2.533628 0.000000 16 C 3.345331 2.583570 3.583505 2.777030 1.502600 17 C 2.775739 2.998610 4.039567 3.347612 2.393904 18 C 2.532815 3.496561 4.593623 3.418201 2.285183 19 O 2.991757 3.479527 4.562742 2.995736 1.401398 20 H 4.435464 3.516303 4.397295 3.752764 2.177904 21 H 3.752073 4.009671 4.990730 4.437290 3.212423 22 O 2.881334 4.408622 5.444482 4.298990 3.404664 23 O 4.292434 3.559578 4.415042 2.879363 1.220159 16 17 18 19 20 16 C 0.000000 17 C 1.519401 0.000000 18 C 2.393612 1.502707 0.000000 19 O 2.388386 2.388632 1.401409 0.000000 20 H 1.111276 2.222598 3.211223 3.181818 0.000000 21 H 2.222258 1.111279 2.178522 3.183116 2.437967 22 O 3.604981 2.505907 1.220154 2.221593 4.382343 23 O 2.505880 3.605273 3.404691 2.221622 2.903927 21 22 23 21 H 0.000000 22 O 2.904118 0.000000 23 O 4.383923 4.421111 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 2.356670 -0.675956 -0.655240 2 6 0 1.186512 -1.308672 0.007993 3 6 0 1.191509 1.307795 0.005436 4 6 0 2.359088 0.669706 -0.656738 5 1 0 1.179118 2.417653 -0.037007 6 1 0 3.136348 1.297639 -1.104397 7 1 0 3.131673 -1.307693 -1.101428 8 1 0 1.171233 -2.418693 -0.031291 9 6 0 1.013369 -0.761080 1.414046 10 1 0 1.845881 -1.145000 2.058913 11 1 0 0.052221 -1.144931 1.847129 12 6 0 1.016325 0.764078 1.412573 13 1 0 1.850384 1.146264 2.056485 14 1 0 0.056729 1.152393 1.845135 15 6 0 -1.423034 1.143274 -0.211437 16 6 0 -0.142185 0.758997 -0.896683 17 6 0 -0.142560 -0.760404 -0.894937 18 6 0 -1.424770 -1.141908 -0.210452 19 8 0 -2.141879 0.001398 0.167109 20 1 0 -0.056149 1.217348 -1.905368 21 1 0 -0.055012 -1.220617 -1.902648 22 8 0 -1.947114 -2.209338 0.066179 23 8 0 -1.943253 2.211771 0.065102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786850 0.8887845 0.6691977 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 473.2418297318 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) = -0.137770121761 A.U. after 10 cycles Convg = 0.3627D-08 -V/T = 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195931 -0.000076163 -0.000011273 2 6 -0.045793998 0.018875825 -0.031103181 3 6 -0.046283375 -0.018915755 -0.031234808 4 6 0.000078178 0.000021213 -0.000010326 5 1 -0.000003747 0.000011265 0.000016573 6 1 -0.000007124 0.000010081 0.000005357 7 1 0.000001866 -0.000009296 0.000002670 8 1 0.000085890 -0.000069936 0.000078275 9 6 0.000047576 -0.000042503 0.000127457 10 1 0.000009579 -0.000004508 0.000002848 11 1 0.000017625 0.000005513 0.000014759 12 6 0.000010301 0.000010093 0.000045939 13 1 0.000012801 -0.000013894 0.000011511 14 1 0.000019095 0.000007822 -0.000009710 15 6 -0.000023893 -0.000002662 -0.000014764 16 6 0.046173413 0.019079793 0.031201917 17 6 0.045726905 -0.018829901 0.031114173 18 6 -0.000160316 -0.000003849 -0.000040103 19 8 0.000004807 -0.000027344 0.000002170 20 1 0.000029551 -0.000012217 -0.000037353 21 1 -0.000139150 -0.000004549 -0.000160923 22 8 0.000003103 0.000001007 0.000002869 23 8 -0.000005018 -0.000010036 -0.000004077 ------------------------------------------------------------------- Cartesian Forces: Max 0.046283375 RMS 0.014131743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056931155 RMS 0.006433879 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059260 RMS(Int)= 0.00015081 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357235 -0.675783 -0.655692 2 6 0 1.187962 -1.308973 0.008358 3 6 0 1.190394 1.307495 0.004473 4 6 0 2.358425 0.669881 -0.657653 5 1 0 1.177254 2.417330 -0.038325 6 1 0 3.135093 1.298268 -1.105700 7 1 0 3.132537 -1.307067 -1.102002 8 1 0 1.173404 -2.419017 -0.030561 9 6 0 1.014612 -0.761151 1.414184 10 1 0 1.847552 -1.144355 2.058923 11 1 0 0.053843 -1.145411 1.847745 12 6 0 1.016340 0.764008 1.411950 13 1 0 1.850396 1.146911 2.055441 14 1 0 0.056648 1.151914 1.844665 15 6 0 -1.422582 1.143329 -0.210475 16 6 0 -0.141930 0.759109 -0.896231 17 6 0 -0.143070 -0.760291 -0.895117 18 6 0 -1.425028 -1.141853 -0.210300 19 8 0 -2.141657 0.001505 0.167902 20 1 0 -0.056059 1.217693 -1.904825 21 1 0 -0.056018 -1.220273 -1.902976 22 8 0 -1.947450 -2.209270 0.066233 23 8 0 -1.942541 2.211839 0.066503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486301 0.000000 3 C 2.393894 2.616473 0.000000 4 C 1.345666 2.393620 1.486357 0.000000 5 H 3.367617 3.726611 1.110738 2.198252 0.000000 6 H 2.168974 3.439499 2.239291 1.094911 2.494939 7 H 1.094899 2.239258 3.439787 2.169105 4.338856 8 H 2.197978 1.110821 3.726716 3.367315 4.836355 9 C 2.468665 1.518718 2.509478 2.854154 3.498425 10 H 2.801512 2.160318 3.265608 3.306393 4.187285 11 H 3.434146 2.167100 3.272026 3.857902 4.184787 12 C 2.854144 2.509337 1.518771 2.468462 2.205146 13 H 3.305955 3.265077 2.160523 2.801166 2.539871 14 H 3.858103 3.272287 2.167001 3.433967 2.530354 15 C 4.218341 3.588400 2.626937 3.836683 2.900322 16 C 2.891816 2.619897 1.699142 2.513296 2.286033 17 C 2.513163 1.699695 2.619757 2.891238 3.546072 18 C 3.836809 2.627442 3.589688 4.218651 4.412395 19 O 4.623533 3.581783 3.582581 4.623744 4.110221 20 H 3.312034 3.404687 2.281913 2.772231 2.538506 21 H 2.770556 2.282226 3.403163 3.309539 4.269665 22 O 4.626346 3.262621 4.713546 5.230113 5.583918 23 O 5.229531 4.711640 3.261437 4.626051 3.128313 6 7 8 9 10 6 H 0.000000 7 H 2.605339 0.000000 8 H 4.338474 2.494518 0.000000 9 C 3.884258 3.333890 2.204773 0.000000 10 H 4.199882 3.416008 2.538737 1.120859 0.000000 11 H 4.918182 4.266790 2.530519 1.121922 1.806098 12 C 3.333633 3.884274 3.498164 1.525161 2.179756 13 H 3.415577 4.199445 4.186354 2.179551 2.291270 14 H 4.266486 4.918386 4.185113 2.182390 2.919948 15 C 4.647348 5.248654 4.411555 3.493777 4.591018 16 C 3.327680 3.877313 3.546826 2.997799 4.039079 17 C 3.876644 3.327365 2.287341 2.583234 3.582797 18 C 5.248870 4.646915 2.900914 2.955626 3.982356 19 O 5.581017 5.580514 4.109494 3.478059 4.561004 20 H 3.290675 4.145609 4.272013 4.009735 4.991423 21 H 4.142692 3.288765 2.540552 3.515763 4.396134 22 O 6.285579 5.290086 3.129392 3.561999 4.416662 23 O 5.290656 6.285262 5.582416 4.404505 5.440458 11 12 13 14 15 11 H 0.000000 12 C 2.182246 0.000000 13 H 2.919842 1.120868 0.000000 14 H 2.297329 1.121928 1.806096 0.000000 15 C 3.413859 2.953725 3.980801 2.532153 0.000000 16 C 3.345883 2.582501 3.582195 2.776012 1.502650 17 C 2.776758 2.998379 4.039445 3.347062 2.393670 18 C 2.534289 3.496323 4.593519 3.417545 2.285183 19 O 2.992910 3.478795 4.561934 2.994582 1.401428 20 H 4.436003 3.515233 4.395826 3.751760 2.178012 21 H 3.753077 4.009496 4.990695 4.436753 3.212268 22 O 2.882838 4.408558 5.444679 4.298464 3.404699 23 O 4.292959 3.558289 4.413198 2.877856 1.220159 16 17 18 19 20 16 C 0.000000 17 C 1.519401 0.000000 18 C 2.393846 1.502657 0.000000 19 O 2.388567 2.388450 1.401378 0.000000 20 H 1.111276 2.222499 3.211377 3.181985 0.000000 21 H 2.222357 1.111279 2.178414 3.182949 2.437966 22 O 3.605207 2.505898 1.220154 2.221616 4.382522 23 O 2.505889 3.605048 3.404657 2.221600 2.904011 21 22 23 21 H 0.000000 22 O 2.904034 0.000000 23 O 4.383744 4.421112 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 2.357423 -0.675355 -0.654983 2 6 0 1.188064 -1.308761 0.008710 3 6 0 1.189955 1.307708 0.004720 4 6 0 2.358335 0.670309 -0.656998 5 1 0 1.176600 2.417539 -0.038127 6 1 0 3.135020 1.298840 -1.104815 7 1 0 3.133002 -1.306496 -1.101013 8 1 0 1.173749 -2.418809 -0.030170 9 6 0 1.014140 -0.760918 1.414457 10 1 0 1.846949 -1.143924 2.059484 11 1 0 0.053309 -1.145360 1.847719 12 6 0 1.015553 0.764241 1.412162 13 1 0 1.849319 1.147342 2.055911 14 1 0 0.055639 1.151966 1.844547 15 6 0 -1.422916 1.142991 -0.211077 16 6 0 -0.141960 0.759010 -0.896398 17 6 0 -0.142785 -0.760391 -0.895223 18 6 0 -1.424888 -1.142191 -0.210811 19 8 0 -2.141878 0.001033 0.167110 20 1 0 -0.055853 1.217570 -1.904982 21 1 0 -0.055308 -1.220395 -1.903035 22 8 0 -1.947180 -2.209705 0.065594 23 8 0 -1.943187 2.211405 0.065688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786845 0.8887847 0.6691979 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 473.2418240241 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) = -0.137771162465 A.U. after 9 cycles Convg = 0.9421D-08 -V/T = 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111237 -0.000009260 0.000011178 2 6 -0.046023899 0.018822567 -0.031221151 3 6 -0.046057873 -0.018970431 -0.031119795 4 6 0.000162699 0.000088074 -0.000033029 5 1 0.000088633 0.000071110 0.000081349 6 1 -0.000008318 0.000016417 0.000001971 7 1 0.000003064 -0.000002952 0.000006050 8 1 -0.000006433 -0.000009937 0.000013165 9 6 0.000004134 0.000003549 0.000051395 10 1 0.000012668 0.000016969 0.000015497 11 1 0.000016304 -0.000009547 -0.000007998 12 6 0.000053858 0.000056559 0.000121827 13 1 0.000009777 0.000007578 -0.000001186 14 1 0.000020412 -0.000007126 0.000013144 15 6 -0.000148836 0.000005435 -0.000030104 16 6 0.045947328 0.018914780 0.031115755 17 6 0.045956907 -0.018996516 0.031203501 18 6 -0.000035059 0.000004338 -0.000024628 19 8 0.000004856 0.000025457 0.000002129 20 1 -0.000041668 -0.000016967 -0.000117424 21 1 -0.000067863 -0.000009250 -0.000080396 22 8 -0.000000846 0.000005136 -0.000000435 23 8 -0.000001083 -0.000005984 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.046057873 RMS 0.014132254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056725859 RMS 0.006434094 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 --- 0.00518 0.00708 0.00861 0.00898 0.01239 Eigenvalues --- 0.01434 0.01858 0.01984 0.02087 0.02442 Eigenvalues --- 0.02881 0.03170 0.03435 0.03693 0.04256 Eigenvalues --- 0.04828 0.04978 0.05122 0.05223 0.05416 Eigenvalues --- 0.05695 0.06360 0.07044 0.07739 0.07952 Eigenvalues --- 0.08114 0.08116 0.09044 0.09633 0.09838 Eigenvalues --- 0.11952 0.13073 0.14681 0.15699 0.16002 Eigenvalues --- 0.16005 0.19318 0.22407 0.25000 0.25001 Eigenvalues --- 0.25700 0.27343 0.27868 0.30268 0.30601 Eigenvalues --- 0.30654 0.31369 0.31371 0.31476 0.31477 Eigenvalues --- 0.32028 0.32482 0.32491 0.32563 0.32655 Eigenvalues --- 0.34251 0.34253 0.35311 0.41943 0.44146 Eigenvalues --- 0.50531 0.95313 0.95315 RFO step: Lambda=-4.74244844D-02 EMin= 5.18075784D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.02291112 RMS(Int)= 0.00039190 Iteration 2 RMS(Cart)= 0.00032646 RMS(Int)= 0.00014346 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80888 -0.00122 0.00000 0.02289 0.02282 2.83170 R2 2.54306 -0.00287 0.00000 0.00189 0.00172 2.54478 R3 2.06906 0.00000 0.00000 0.00028 0.00028 2.06934 R4 2.09915 0.00000 0.00000 0.00854 0.00854 2.10768 R5 2.87010 -0.00099 0.00000 0.01939 0.01937 2.88947 R6 3.21253 -0.05689 0.00000 -0.20156 -0.20147 3.01106 R7 2.80874 -0.00123 0.00000 0.02332 0.02325 2.83199 R8 2.09899 0.00000 0.00000 0.00940 0.00940 2.10839 R9 2.87001 -0.00101 0.00000 0.02008 0.02005 2.89005 R10 3.21518 -0.05709 0.00000 -0.19988 -0.19981 3.01538 R11 2.06908 0.00000 0.00000 0.00034 0.00034 2.06942 R12 2.11812 0.00001 0.00000 0.00027 0.00027 2.11838 R13 2.12013 -0.00002 0.00000 0.00122 0.00122 2.12134 R14 2.88225 -0.00277 0.00000 0.00347 0.00339 2.88564 R15 2.11813 0.00001 0.00000 0.00023 0.00023 2.11836 R16 2.12014 -0.00002 0.00000 0.00125 0.00125 2.12139 R17 2.83955 0.00002 0.00000 0.01336 0.01340 2.85295 R18 2.64829 -0.00001 0.00000 -0.00178 -0.00191 2.64637 R19 2.30577 0.00000 0.00000 -0.00018 -0.00018 2.30559 R20 2.87101 0.00566 0.00000 0.03278 0.03319 2.90420 R21 2.10001 0.00003 0.00000 0.00915 0.00915 2.10916 R22 2.83966 0.00001 0.00000 0.01198 0.01202 2.85168 R23 2.10001 0.00007 0.00000 0.00821 0.00821 2.10822 R24 2.64825 -0.00002 0.00000 -0.00149 -0.00162 2.64663 R25 2.30576 0.00000 0.00000 -0.00020 -0.00020 2.30556 A1 2.01255 -0.00157 0.00000 -0.01101 -0.01131 2.00124 A2 2.08688 0.00079 0.00000 0.00505 0.00519 2.09207 A3 2.18374 0.00078 0.00000 0.00592 0.00605 2.18979 A4 2.00471 -0.00093 0.00000 -0.01329 -0.01378 1.99093 A5 1.92775 0.00239 0.00000 -0.01503 -0.01539 1.91236 A6 1.81453 -0.00121 0.00000 0.01476 0.01491 1.82944 A7 1.97302 -0.00105 0.00000 -0.01328 -0.01371 1.95931 A8 1.86852 0.00186 0.00000 0.01695 0.01711 1.88562 A9 1.86136 -0.00116 0.00000 0.01667 0.01671 1.87807 A10 2.00510 -0.00094 0.00000 -0.01409 -0.01462 1.99049 A11 1.92779 0.00239 0.00000 -0.01549 -0.01587 1.91192 A12 1.81462 -0.00119 0.00000 0.01479 0.01495 1.82957 A13 1.97352 -0.00105 0.00000 -0.01408 -0.01456 1.95896 A14 1.86815 0.00184 0.00000 0.01914 0.01931 1.88745 A15 1.86054 -0.00114 0.00000 0.01684 0.01688 1.87743 A16 2.01262 -0.00155 0.00000 -0.01171 -0.01202 2.00060 A17 2.18359 0.00078 0.00000 0.00644 0.00658 2.19017 A18 2.08695 0.00076 0.00000 0.00522 0.00536 2.09231 A19 1.90114 0.00043 0.00000 0.00499 0.00511 1.90625 A20 1.90898 0.00052 0.00000 0.00323 0.00331 1.91228 A21 1.93841 -0.00156 0.00000 -0.00963 -0.00997 1.92844 A22 1.87237 -0.00024 0.00000 -0.00322 -0.00328 1.86909 A23 1.91952 0.00149 0.00000 0.00661 0.00672 1.92624 A24 1.92211 -0.00058 0.00000 -0.00167 -0.00157 1.92054 A25 1.93831 -0.00156 0.00000 -0.01042 -0.01077 1.92754 A26 1.90120 0.00044 0.00000 0.00567 0.00579 1.90699 A27 1.90905 0.00051 0.00000 0.00298 0.00306 1.91210 A28 1.91950 0.00149 0.00000 0.00718 0.00730 1.92680 A29 1.92215 -0.00057 0.00000 -0.00182 -0.00173 1.92043 A30 1.87231 -0.00024 0.00000 -0.00324 -0.00330 1.86901 A31 1.93061 0.00049 0.00000 0.00526 0.00538 1.93599 A32 2.33329 -0.00023 0.00000 -0.00298 -0.00304 2.33025 A33 2.01927 -0.00026 0.00000 -0.00231 -0.00237 2.01690 A34 1.92192 -0.00129 0.00000 0.01622 0.01607 1.93799 A35 1.89911 0.00321 0.00000 0.01008 0.01025 1.90935 A36 1.86242 -0.00105 0.00000 0.01204 0.01216 1.87458 A37 1.82854 -0.00085 0.00000 -0.00710 -0.00721 1.82133 A38 1.95462 0.00075 0.00000 -0.01459 -0.01488 1.93974 A39 1.99707 -0.00068 0.00000 -0.01516 -0.01544 1.98163 A40 1.89954 0.00313 0.00000 0.00990 0.01006 1.90960 A41 1.92181 -0.00128 0.00000 0.01523 0.01508 1.93689 A42 1.86193 -0.00100 0.00000 0.01078 0.01089 1.87282 A43 1.82843 -0.00082 0.00000 -0.00649 -0.00658 1.82184 A44 1.99672 -0.00067 0.00000 -0.01406 -0.01431 1.98240 A45 1.95526 0.00071 0.00000 -0.01392 -0.01417 1.94109 A46 1.93065 0.00047 0.00000 0.00539 0.00550 1.93615 A47 2.33323 -0.00023 0.00000 -0.00297 -0.00303 2.33020 A48 2.01929 -0.00024 0.00000 -0.00245 -0.00251 2.01678 A49 1.90653 0.00072 0.00000 0.00300 0.00293 1.90946 D1 3.10008 -0.00124 0.00000 0.00806 0.00793 3.10801 D2 -0.92653 -0.00134 0.00000 -0.03555 -0.03541 -0.96194 D3 1.06433 -0.00226 0.00000 -0.01523 -0.01529 1.04905 D4 -0.03515 -0.00007 0.00000 0.01539 0.01526 -0.01989 D5 2.22142 -0.00017 0.00000 -0.02823 -0.02808 2.19335 D6 -2.07090 -0.00109 0.00000 -0.00791 -0.00795 -2.07885 D7 0.00017 0.00000 0.00000 -0.00086 -0.00085 -0.00068 D8 -3.13492 0.00124 0.00000 0.00799 0.00803 -3.12689 D9 3.13500 -0.00125 0.00000 -0.00865 -0.00867 3.12633 D10 -0.00008 0.00000 0.00000 0.00020 0.00021 0.00012 D11 -1.23092 0.00025 0.00000 0.02905 0.02895 -1.20197 D12 3.01084 0.00001 0.00000 0.02825 0.02809 3.03892 D13 0.88574 0.00140 0.00000 0.03445 0.03432 0.92006 D14 1.04257 0.00017 0.00000 -0.01369 -0.01355 1.02902 D15 -0.99886 -0.00007 0.00000 -0.01449 -0.01441 -1.01328 D16 -3.12396 0.00133 0.00000 -0.00829 -0.00818 -3.13214 D17 3.09129 0.00113 0.00000 0.01018 0.01022 3.10151 D18 1.04986 0.00089 0.00000 0.00938 0.00936 1.05922 D19 -1.07524 0.00228 0.00000 0.01558 0.01559 -1.05965 D20 -0.98913 -0.00086 0.00000 0.00025 0.00028 -0.98885 D21 -2.98413 -0.00093 0.00000 -0.00573 -0.00586 -2.98999 D22 1.17356 -0.00043 0.00000 -0.00432 -0.00434 1.16922 D23 -3.11790 -0.00007 0.00000 -0.00028 -0.00021 -3.11811 D24 1.17028 -0.00014 0.00000 -0.00625 -0.00635 1.16393 D25 -0.95522 0.00036 0.00000 -0.00485 -0.00483 -0.96004 D26 1.04864 0.00079 0.00000 -0.00277 -0.00275 1.04589 D27 -0.94637 0.00072 0.00000 -0.00875 -0.00889 -0.95526 D28 -3.07186 0.00122 0.00000 -0.00734 -0.00736 -3.07923 D29 -3.09909 0.00124 0.00000 -0.00852 -0.00837 -3.10747 D30 0.03637 0.00007 0.00000 -0.01684 -0.01670 0.01968 D31 0.92644 0.00135 0.00000 0.03737 0.03722 0.96367 D32 -2.22127 0.00018 0.00000 0.02905 0.02890 -2.19238 D33 -1.06354 0.00223 0.00000 0.01706 0.01711 -1.04643 D34 2.07193 0.00106 0.00000 0.00874 0.00878 2.08072 D35 -0.88605 -0.00141 0.00000 -0.03632 -0.03618 -0.92223 D36 1.23055 -0.00026 0.00000 -0.03026 -0.03016 1.20040 D37 -3.01119 -0.00002 0.00000 -0.02924 -0.02907 -3.04027 D38 3.12264 -0.00132 0.00000 0.00865 0.00854 3.13118 D39 -1.04394 -0.00017 0.00000 0.01471 0.01456 -1.02938 D40 0.99750 0.00008 0.00000 0.01574 0.01565 1.01315 D41 1.07461 -0.00226 0.00000 -0.01756 -0.01756 1.05705 D42 -3.09197 -0.00111 0.00000 -0.01149 -0.01154 -3.10350 D43 -1.05053 -0.00087 0.00000 -0.01047 -0.01045 -1.06098 D44 2.98205 0.00095 0.00000 0.00556 0.00567 2.98772 D45 0.98710 0.00088 0.00000 -0.00032 -0.00037 0.98673 D46 -1.17606 0.00045 0.00000 0.00469 0.00469 -1.17136 D47 -1.17204 0.00014 0.00000 0.00624 0.00633 -1.16571 D48 3.11619 0.00008 0.00000 0.00036 0.00029 3.11648 D49 0.95304 -0.00035 0.00000 0.00537 0.00536 0.95840 D50 0.94456 -0.00072 0.00000 0.00902 0.00918 0.95373 D51 -1.05040 -0.00078 0.00000 0.00314 0.00313 -1.04726 D52 3.06964 -0.00121 0.00000 0.00815 0.00820 3.07783 D53 0.00022 0.00001 0.00000 0.00093 0.00092 0.00113 D54 -2.10562 -0.00051 0.00000 -0.00417 -0.00412 -2.10974 D55 2.11769 -0.00077 0.00000 -0.00346 -0.00347 2.11422 D56 2.10605 0.00052 0.00000 0.00529 0.00524 2.11129 D57 0.00022 0.00000 0.00000 0.00020 0.00020 0.00042 D58 -2.05966 -0.00026 0.00000 0.00091 0.00086 -2.05880 D59 -2.11720 0.00078 0.00000 0.00436 0.00436 -2.11284 D60 2.06015 0.00026 0.00000 -0.00073 -0.00068 2.05947 D61 0.00027 0.00000 0.00000 -0.00003 -0.00002 0.00025 D62 -2.04435 -0.00220 0.00000 -0.00963 -0.00975 -2.05410 D63 -0.00490 0.00046 0.00000 0.00609 0.00607 0.00117 D64 2.16950 -0.00050 0.00000 -0.02611 -0.02598 2.14351 D65 1.10310 -0.00175 0.00000 -0.00437 -0.00450 1.09861 D66 -3.14064 0.00091 0.00000 0.01135 0.01133 -3.12931 D67 -0.96624 -0.00005 0.00000 -0.02086 -0.02073 -0.98696 D68 0.00680 -0.00076 0.00000 -0.00913 -0.00914 -0.00234 D69 -3.13949 -0.00112 0.00000 -0.01335 -0.01337 3.13032 D70 0.00123 0.00000 0.00000 -0.00002 -0.00002 0.00121 D71 2.05633 -0.00042 0.00000 0.01896 0.01885 2.07518 D72 -2.07913 -0.00052 0.00000 -0.01173 -0.01170 -2.09082 D73 -2.05384 0.00041 0.00000 -0.01992 -0.01980 -2.07363 D74 0.00126 -0.00001 0.00000 -0.00094 -0.00093 0.00034 D75 2.14899 -0.00011 0.00000 -0.03162 -0.03147 2.11752 D76 2.08213 0.00050 0.00000 0.01271 0.01267 2.09481 D77 -2.14595 0.00008 0.00000 0.03169 0.03155 -2.11441 D78 0.00178 -0.00002 0.00000 0.00100 0.00100 0.00277 D79 2.04257 0.00215 0.00000 0.01087 0.01100 2.05357 D80 -1.10470 0.00171 0.00000 0.00470 0.00482 -1.09987 D81 0.00272 -0.00045 0.00000 -0.00449 -0.00448 -0.00176 D82 3.13864 -0.00089 0.00000 -0.01066 -0.01065 3.12799 D83 -2.17155 0.00050 0.00000 0.02556 0.02545 -2.14610 D84 0.96436 0.00007 0.00000 0.01940 0.01928 0.98364 D85 -0.00593 0.00075 0.00000 0.00850 0.00850 0.00257 D86 3.14021 0.00111 0.00000 0.01346 0.01347 -3.12950 Item Value Threshold Converged? Maximum Force 0.057093 0.000450 NO RMS Force 0.006473 0.000300 NO Maximum Displacement 0.087930 0.001800 NO RMS Displacement 0.022990 0.001200 NO Predicted change in Energy=-2.033778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344096 -0.675966 -0.666263 2 6 0 1.146079 -1.298372 -0.016046 3 6 0 1.150126 1.298003 -0.018919 4 6 0 2.346670 0.670672 -0.667461 5 1 0 1.145398 2.413097 -0.055733 6 1 0 3.125201 1.304528 -1.104887 7 1 0 3.120433 -1.313202 -1.102566 8 1 0 1.137529 -2.413147 -0.050475 9 6 0 0.999659 -0.761722 1.408221 10 1 0 1.840141 -1.153175 2.038297 11 1 0 0.044659 -1.143987 1.857669 12 6 0 1.002941 0.765292 1.407078 13 1 0 1.845184 1.154652 2.036078 14 1 0 0.049646 1.152221 1.856214 15 6 0 -1.399181 1.143263 -0.198200 16 6 0 -0.096385 0.767724 -0.862232 17 6 0 -0.097053 -0.769113 -0.860662 18 6 0 -1.399646 -1.142742 -0.196687 19 8 0 -2.119515 0.000734 0.171753 20 1 0 -0.022184 1.212398 -1.883250 21 1 0 -0.020469 -1.216527 -1.879767 22 8 0 -1.934721 -2.207935 0.063278 23 8 0 -1.933249 2.209143 0.061082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498471 0.000000 3 C 2.396074 2.596380 0.000000 4 C 1.346641 2.396434 1.498622 0.000000 5 H 3.369263 3.711681 1.115711 2.203023 0.000000 6 H 2.173677 3.446388 2.253950 1.095092 2.499854 7 H 1.095047 2.253623 3.445982 2.173426 4.345334 8 H 2.202906 1.115339 3.711305 3.369366 4.826253 9 C 2.473529 1.529042 2.510345 2.859134 3.499124 10 H 2.792194 2.173277 3.273612 3.302139 4.193558 11 H 3.446257 2.178938 3.272148 3.868918 4.186356 12 C 2.859136 2.510872 1.529350 2.473514 2.208024 13 H 3.301927 3.273728 2.174091 2.791926 2.539500 14 H 3.869064 3.273061 2.179090 3.446323 2.538901 15 C 4.188174 3.531729 2.560284 3.804596 2.847394 16 C 2.842286 2.555093 1.595670 2.452727 2.213530 17 C 2.450648 1.593383 2.556747 2.842902 3.509709 18 C 3.801840 2.556867 3.534144 4.188673 4.375055 19 O 4.591734 3.519524 3.522757 4.593464 4.065821 20 H 3.262859 3.339948 2.203943 2.717181 2.478859 21 H 2.712188 2.200224 3.340046 3.261066 4.226170 22 O 4.602981 3.213243 4.670615 5.210630 5.554749 23 O 5.210428 4.668070 3.216174 4.606015 3.087605 6 7 8 9 10 6 H 0.000000 7 H 2.617735 0.000000 8 H 4.345541 2.499736 0.000000 9 C 3.886261 3.332545 2.207715 0.000000 10 H 4.191813 3.395552 2.538535 1.121001 0.000000 11 H 4.925617 4.272237 2.538926 1.122567 1.804568 12 C 3.332376 3.886157 3.499292 1.527017 2.186288 13 H 3.395081 4.191378 4.193289 2.186689 2.307834 14 H 4.272043 4.925689 4.186980 2.183209 2.924702 15 C 4.617155 5.222931 4.370901 3.458900 4.557275 16 C 3.275005 3.838741 3.507054 2.948808 3.981589 17 C 3.839604 3.272120 2.209852 2.520052 3.507733 18 C 5.223811 4.613110 2.841226 2.911627 3.935922 19 O 5.553084 5.550439 4.060116 3.440849 4.527071 20 H 3.243511 4.106600 4.224756 3.971786 4.943958 21 H 4.105045 3.237075 2.473695 3.472517 4.337869 22 O 6.269356 5.264440 3.081197 3.537088 4.388941 23 O 5.269320 6.269026 5.550467 4.386658 5.427065 11 12 13 14 15 11 H 0.000000 12 C 2.183273 0.000000 13 H 2.925314 1.120989 0.000000 14 H 2.296214 1.122590 1.804526 0.000000 15 C 3.397467 2.913755 3.939294 2.513920 0.000000 16 C 3.327520 2.521565 3.509929 2.749383 1.509717 17 C 2.747715 2.950768 3.982997 3.330835 2.406570 18 C 2.511254 3.461947 4.559845 3.403190 2.286006 19 O 2.972600 3.443881 4.530572 2.978019 1.400400 20 H 4.421707 3.475204 4.341835 3.740637 2.177222 21 H 3.738707 3.972194 4.943379 4.424188 3.208913 22 O 2.875721 4.390414 5.430159 4.294530 3.403778 23 O 4.287578 3.538025 4.391938 2.876014 1.220064 16 17 18 19 20 16 C 0.000000 17 C 1.536838 0.000000 18 C 2.406516 1.509043 0.000000 19 O 2.398011 2.397686 1.400534 0.000000 20 H 1.116118 2.231070 3.207582 3.176471 0.000000 21 H 2.231231 1.115625 2.177230 3.177491 2.428928 22 O 3.618093 2.510159 1.220051 2.219039 4.375551 23 O 2.510830 3.618182 3.403867 2.219013 2.902774 21 22 23 21 H 0.000000 22 O 2.902184 0.000000 23 O 4.377310 4.417079 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 2.347145 -0.676059 -0.642450 2 6 0 1.142322 -1.298447 -0.004915 3 6 0 1.146700 1.297929 -0.007252 4 6 0 2.349887 0.670579 -0.643366 5 1 0 1.142486 2.413030 -0.043901 6 1 0 3.133024 1.304426 -1.072506 7 1 0 3.127928 -1.313304 -1.070732 8 1 0 1.134003 -2.413213 -0.039644 9 6 0 0.981078 -0.762048 1.417845 10 1 0 1.814880 -1.153720 2.056601 11 1 0 0.021386 -1.144286 1.857209 12 6 0 0.984549 0.764965 1.417027 13 1 0 1.820214 1.154108 2.054874 14 1 0 0.026655 1.151922 1.856243 15 6 0 -1.400611 1.143523 -0.213210 16 6 0 -0.090986 0.767956 -0.863654 17 6 0 -0.091849 -0.768881 -0.862384 18 6 0 -1.401357 -1.142482 -0.212137 19 8 0 -2.124907 0.001009 0.148972 20 1 0 -0.006060 1.212814 -1.883755 21 1 0 -0.004664 -1.216112 -1.880717 22 8 0 -1.939245 -2.207661 0.042015 23 8 0 -1.937237 2.209417 0.040676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866072 0.9067997 0.6780974 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 475.1571767595 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) = -0.155721103386 A.U. after 13 cycles Convg = 0.3479D-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 0.000619904 0.001628618 0.001821756 2 6 -0.022893288 0.011507188 -0.015932467 3 6 -0.023506089 -0.011597555 -0.016129834 4 6 0.000138465 -0.001607112 0.001773228 5 1 0.001806992 -0.000381444 0.001270566 6 1 -0.000640356 -0.000268178 0.001056666 7 1 -0.000600344 0.000233756 0.001033973 8 1 0.002018274 0.000001407 0.001402968 9 6 0.002278002 0.000196756 0.000035578 10 1 -0.000226717 0.000641437 -0.000876605 11 1 0.000564010 -0.000040543 -0.000740524 12 6 0.002034966 -0.000196345 -0.000385272 13 1 -0.000225731 -0.000664561 -0.000949220 14 1 0.000578017 0.000039490 -0.000755507 15 6 -0.000860450 -0.001115152 -0.001647483 16 6 0.021551307 0.010330409 0.017377267 17 6 0.021273085 -0.009717064 0.017183212 18 6 -0.001501350 0.001148726 -0.001656480 19 8 0.001372113 -0.000051010 -0.001185196 20 1 -0.002310902 -0.001454157 -0.000999243 21 1 -0.002518182 0.001416902 -0.001467152 22 8 0.000509679 -0.000076808 -0.000084385 23 8 0.000538594 0.000025240 -0.000145847 ------------------------------------------------------------------- Cartesian Forces: Max 0.023506089 RMS 0.007270149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024747610 RMS 0.002882676 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= -1.82D-02 DEPred=-2.03D-02 R= 8.97D-01 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9651D-01 Trust test= 8.97D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00717 0.00862 0.00899 0.01243 Eigenvalues --- 0.01441 0.01858 0.02096 0.02103 0.02860 Eigenvalues --- 0.02954 0.03500 0.03581 0.03711 0.04289 Eigenvalues --- 0.04912 0.04937 0.05105 0.05192 0.05383 Eigenvalues --- 0.05664 0.06490 0.07405 0.07653 0.07878 Eigenvalues --- 0.08024 0.08031 0.08860 0.09578 0.09661 Eigenvalues --- 0.12016 0.12992 0.15738 0.15982 0.16006 Eigenvalues --- 0.19246 0.19831 0.23075 0.24999 0.25036 Eigenvalues --- 0.25856 0.27367 0.27830 0.30190 0.30541 Eigenvalues --- 0.30649 0.31369 0.31379 0.31477 0.31506 Eigenvalues --- 0.32011 0.32490 0.32497 0.32618 0.32658 Eigenvalues --- 0.34199 0.34252 0.34441 0.42001 0.44157 Eigenvalues --- 0.50465 0.95313 0.95316 RFO step: Lambda=-1.06970746D-03 EMin= 5.27216869D-03 Quartic linear search produced a step of 0.47570. Iteration 1 RMS(Cart)= 0.01590656 RMS(Int)= 0.00034603 Iteration 2 RMS(Cart)= 0.00030591 RMS(Int)= 0.00023093 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83170 -0.00253 0.01086 -0.01104 -0.00023 2.83147 R2 2.54478 -0.00466 0.00082 -0.01076 -0.01000 2.53478 R3 2.06934 -0.00097 0.00013 -0.00421 -0.00407 2.06527 R4 2.10768 -0.00006 0.00406 -0.00092 0.00314 2.11082 R5 2.88947 -0.00276 0.00921 -0.01234 -0.00314 2.88633 R6 3.01106 -0.02361 -0.09584 -0.01014 -0.10597 2.90509 R7 2.83199 -0.00265 0.01106 -0.01116 -0.00010 2.83189 R8 2.10839 -0.00043 0.00447 -0.00210 0.00237 2.11076 R9 2.89005 -0.00302 0.00954 -0.01298 -0.00344 2.88662 R10 3.01538 -0.02475 -0.09505 -0.02236 -0.11737 2.89801 R11 2.06942 -0.00103 0.00016 -0.00442 -0.00426 2.06517 R12 2.11838 -0.00089 0.00013 -0.00415 -0.00403 2.11436 R13 2.12134 -0.00076 0.00058 -0.00361 -0.00303 2.11831 R14 2.88564 -0.00350 0.00161 -0.01077 -0.00917 2.87647 R15 2.11836 -0.00093 0.00011 -0.00439 -0.00428 2.11408 R16 2.12139 -0.00078 0.00059 -0.00366 -0.00307 2.11832 R17 2.85295 -0.00143 0.00638 -0.00680 -0.00038 2.85257 R18 2.64637 -0.00090 -0.00091 -0.00339 -0.00445 2.64192 R19 2.30559 -0.00024 -0.00009 -0.00038 -0.00046 2.30512 R20 2.90420 0.00180 0.01579 -0.00164 0.01440 2.91860 R21 2.10916 0.00018 0.00435 0.00068 0.00503 2.11419 R22 2.85168 -0.00095 0.00572 -0.00505 0.00071 2.85239 R23 2.10822 0.00060 0.00391 0.00192 0.00583 2.11405 R24 2.64663 -0.00103 -0.00077 -0.00347 -0.00439 2.64223 R25 2.30556 -0.00017 -0.00009 -0.00028 -0.00037 2.30519 A1 2.00124 -0.00066 -0.00538 -0.00146 -0.00717 1.99407 A2 2.09207 -0.00008 0.00247 -0.00281 -0.00021 2.09185 A3 2.18979 0.00073 0.00288 0.00446 0.00747 2.19726 A4 1.99093 -0.00075 -0.00655 -0.00868 -0.01625 1.97469 A5 1.91236 -0.00068 -0.00732 -0.01571 -0.02370 1.88867 A6 1.82944 0.00084 0.00709 0.01390 0.02124 1.85068 A7 1.95931 -0.00089 -0.00652 -0.00802 -0.01536 1.94395 A8 1.88562 0.00134 0.00814 0.01633 0.02466 1.91028 A9 1.87807 0.00038 0.00795 0.00541 0.01360 1.89167 A10 1.99049 -0.00071 -0.00695 -0.00820 -0.01617 1.97432 A11 1.91192 -0.00076 -0.00755 -0.01438 -0.02259 1.88932 A12 1.82957 0.00095 0.00711 0.01499 0.02236 1.85192 A13 1.95896 -0.00082 -0.00692 -0.00765 -0.01538 1.94358 A14 1.88745 0.00105 0.00918 0.01252 0.02190 1.90936 A15 1.87743 0.00053 0.00803 0.00584 0.01409 1.89152 A16 2.00060 -0.00042 -0.00572 -0.00018 -0.00619 1.99441 A17 2.19017 0.00061 0.00313 0.00385 0.00707 2.19724 A18 2.09231 -0.00020 0.00255 -0.00341 -0.00077 2.09154 A19 1.90625 0.00015 0.00243 -0.00325 -0.00070 1.90555 A20 1.91228 -0.00002 0.00157 -0.00532 -0.00366 1.90863 A21 1.92844 -0.00086 -0.00474 -0.00153 -0.00662 1.92182 A22 1.86909 0.00011 -0.00156 0.00758 0.00596 1.87505 A23 1.92624 0.00062 0.00320 0.00041 0.00367 1.92991 A24 1.92054 0.00003 -0.00075 0.00227 0.00163 1.92217 A25 1.92754 -0.00064 -0.00512 -0.00017 -0.00561 1.92194 A26 1.90699 0.00010 0.00276 -0.00451 -0.00164 1.90535 A27 1.91210 -0.00013 0.00145 -0.00517 -0.00365 1.90846 A28 1.92680 0.00049 0.00347 -0.00055 0.00297 1.92977 A29 1.92043 0.00004 -0.00082 0.00284 0.00212 1.92255 A30 1.86901 0.00016 -0.00157 0.00766 0.00603 1.87504 A31 1.93599 0.00014 0.00256 -0.00058 0.00210 1.93809 A32 2.33025 -0.00063 -0.00145 -0.00305 -0.00458 2.32567 A33 2.01690 0.00048 -0.00113 0.00355 0.00233 2.01923 A34 1.93799 0.00056 0.00764 0.00994 0.01747 1.95545 A35 1.90935 0.00094 0.00487 -0.00157 0.00333 1.91269 A36 1.87458 0.00058 0.00578 0.01547 0.02150 1.89608 A37 1.82133 -0.00034 -0.00343 0.00053 -0.00301 1.81833 A38 1.93974 -0.00076 -0.00708 -0.01343 -0.02106 1.91868 A39 1.98163 -0.00096 -0.00734 -0.01113 -0.01884 1.96279 A40 1.90960 0.00071 0.00479 -0.00258 0.00223 1.91183 A41 1.93689 0.00072 0.00717 0.01211 0.01916 1.95606 A42 1.87282 0.00075 0.00518 0.01768 0.02312 1.89594 A43 1.82184 -0.00035 -0.00313 -0.00026 -0.00348 1.81836 A44 1.98240 -0.00098 -0.00681 -0.01254 -0.01973 1.96267 A45 1.94109 -0.00083 -0.00674 -0.01459 -0.02192 1.91917 A46 1.93615 -0.00003 0.00262 -0.00081 0.00192 1.93807 A47 2.33020 -0.00052 -0.00144 -0.00270 -0.00422 2.32598 A48 2.01678 0.00055 -0.00119 0.00348 0.00222 2.01900 A49 1.90946 0.00058 0.00139 0.00115 0.00246 1.91193 D1 3.10801 0.00033 0.00377 0.01389 0.01736 3.12537 D2 -0.96194 -0.00201 -0.01685 -0.01659 -0.03313 -0.99507 D3 1.04905 -0.00144 -0.00727 -0.01036 -0.01767 1.03138 D4 -0.01989 0.00080 0.00726 -0.00079 0.00619 -0.01369 D5 2.19335 -0.00153 -0.01336 -0.03126 -0.04429 2.14905 D6 -2.07885 -0.00097 -0.00378 -0.02503 -0.02883 -2.10768 D7 -0.00068 -0.00001 -0.00040 0.00270 0.00229 0.00160 D8 -3.12689 0.00047 0.00382 -0.01700 -0.01323 -3.14012 D9 3.12633 -0.00052 -0.00412 0.01825 0.01416 3.14048 D10 0.00012 -0.00004 0.00010 -0.00145 -0.00136 -0.00124 D11 -1.20197 0.00148 0.01377 0.01781 0.03135 -1.17062 D12 3.03892 0.00127 0.01336 0.01359 0.02667 3.06559 D13 0.92006 0.00180 0.01633 0.01523 0.03123 0.95129 D14 1.02902 -0.00073 -0.00645 -0.01233 -0.01854 1.01047 D15 -1.01328 -0.00094 -0.00686 -0.01655 -0.02322 -1.03650 D16 -3.13214 -0.00041 -0.00389 -0.01491 -0.01866 3.13238 D17 3.10151 0.00063 0.00486 0.00652 0.01142 3.11293 D18 1.05922 0.00043 0.00445 0.00229 0.00674 1.06596 D19 -1.05965 0.00096 0.00742 0.00393 0.01130 -1.04834 D20 -0.98885 0.00036 0.00013 0.00657 0.00688 -0.98197 D21 -2.98999 -0.00003 -0.00279 0.00157 -0.00119 -2.99118 D22 1.16922 0.00008 -0.00206 0.00082 -0.00125 1.16797 D23 -3.11811 0.00009 -0.00010 0.00069 0.00064 -3.11748 D24 1.16393 -0.00031 -0.00302 -0.00432 -0.00743 1.15650 D25 -0.96004 -0.00020 -0.00230 -0.00506 -0.00749 -0.96754 D26 1.04589 0.00017 -0.00131 -0.00215 -0.00345 1.04244 D27 -0.95526 -0.00023 -0.00423 -0.00716 -0.01151 -0.96677 D28 -3.07923 -0.00012 -0.00350 -0.00790 -0.01158 -3.09080 D29 -3.10747 -0.00030 -0.00398 -0.01728 -0.02096 -3.12843 D30 0.01968 -0.00074 -0.00794 0.00129 -0.00639 0.01329 D31 0.96367 0.00196 0.01771 0.01117 0.02858 0.99225 D32 -2.19238 0.00152 0.01375 0.02974 0.04315 -2.14922 D33 -1.04643 0.00121 0.00814 0.00328 0.01146 -1.03497 D34 2.08072 0.00077 0.00418 0.02185 0.02603 2.10674 D35 -0.92223 -0.00175 -0.01721 -0.01036 -0.02727 -0.94950 D36 1.20040 -0.00147 -0.01435 -0.01409 -0.02821 1.17219 D37 -3.04027 -0.00130 -0.01383 -0.01042 -0.02397 -3.06423 D38 3.13118 0.00042 0.00406 0.01775 0.02166 -3.13035 D39 -1.02938 0.00069 0.00693 0.01402 0.02072 -1.00866 D40 1.01315 0.00086 0.00744 0.01770 0.02496 1.03810 D41 1.05705 -0.00073 -0.00835 0.00310 -0.00520 1.05185 D42 -3.10350 -0.00046 -0.00549 -0.00063 -0.00614 -3.10964 D43 -1.06098 -0.00029 -0.00497 0.00305 -0.00190 -1.06288 D44 2.98772 0.00013 0.00270 -0.00110 0.00163 2.98935 D45 0.98673 -0.00032 -0.00018 -0.00642 -0.00672 0.98000 D46 -1.17136 -0.00009 0.00223 -0.00162 0.00065 -1.17071 D47 -1.16571 0.00037 0.00301 0.00404 0.00716 -1.15855 D48 3.11648 -0.00009 0.00014 -0.00129 -0.00119 3.11529 D49 0.95840 0.00014 0.00255 0.00351 0.00618 0.96457 D50 0.95373 0.00030 0.00436 0.00540 0.00988 0.96361 D51 -1.04726 -0.00016 0.00149 0.00007 0.00153 -1.04573 D52 3.07783 0.00007 0.00390 0.00488 0.00890 3.08674 D53 0.00113 0.00001 0.00044 -0.00225 -0.00181 -0.00068 D54 -2.10974 -0.00002 -0.00196 0.00387 0.00198 -2.10776 D55 2.11422 -0.00054 -0.00165 -0.00696 -0.00861 2.10561 D56 2.11129 0.00005 0.00249 -0.00706 -0.00463 2.10667 D57 0.00042 0.00002 0.00010 -0.00094 -0.00084 -0.00042 D58 -2.05880 -0.00050 0.00041 -0.01177 -0.01142 -2.07023 D59 -2.11284 0.00058 0.00207 0.00391 0.00599 -2.10685 D60 2.05947 0.00055 -0.00032 0.01003 0.00977 2.06924 D61 0.00025 0.00003 -0.00001 -0.00080 -0.00081 -0.00057 D62 -2.05410 -0.00094 -0.00464 -0.00988 -0.01461 -2.06871 D63 0.00117 0.00025 0.00289 -0.00654 -0.00370 -0.00252 D64 2.14351 -0.00153 -0.01236 -0.02706 -0.03914 2.10437 D65 1.09861 -0.00049 -0.00214 -0.00106 -0.00333 1.09528 D66 -3.12931 0.00070 0.00539 0.00228 0.00758 -3.12172 D67 -0.98696 -0.00108 -0.00986 -0.01824 -0.02786 -1.01483 D68 -0.00234 -0.00047 -0.00435 0.00857 0.00429 0.00196 D69 3.13032 -0.00084 -0.00636 0.00144 -0.00487 3.12545 D70 0.00121 -0.00003 -0.00001 0.00055 0.00055 0.00176 D71 2.07518 0.00097 0.00897 0.01329 0.02213 2.09731 D72 -2.09082 -0.00084 -0.00556 -0.01191 -0.01739 -2.10821 D73 -2.07363 -0.00096 -0.00942 -0.01057 -0.01986 -2.09350 D74 0.00034 0.00004 -0.00044 0.00217 0.00172 0.00206 D75 2.11752 -0.00177 -0.01497 -0.02303 -0.03780 2.07972 D76 2.09481 0.00074 0.00603 0.01182 0.01777 2.11258 D77 -2.11441 0.00174 0.01501 0.02456 0.03936 -2.07505 D78 0.00277 -0.00007 0.00047 -0.00064 -0.00016 0.00261 D79 2.05357 0.00067 0.00523 0.00555 0.01086 2.06443 D80 -1.09987 0.00033 0.00229 0.00206 0.00448 -1.09540 D81 -0.00176 -0.00032 -0.00213 0.00278 0.00070 -0.00105 D82 3.12799 -0.00066 -0.00507 -0.00071 -0.00569 3.12230 D83 -2.14610 0.00154 0.01211 0.02621 0.03801 -2.10809 D84 0.98364 0.00120 0.00917 0.02272 0.03162 1.01527 D85 0.00257 0.00050 0.00405 -0.00706 -0.00308 -0.00051 D86 -3.12950 0.00077 0.00641 -0.00421 0.00213 -3.12737 Item Value Threshold Converged? Maximum Force 0.024748 0.000450 NO RMS Force 0.002883 0.000300 NO Maximum Displacement 0.071498 0.001800 NO RMS Displacement 0.016061 0.001200 NO Predicted change in Energy=-5.144154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335478 -0.674113 -0.658437 2 6 0 1.121376 -1.287890 -0.030515 3 6 0 1.122358 1.284889 -0.035464 4 6 0 2.335463 0.667228 -0.662031 5 1 0 1.136014 2.401486 -0.060766 6 1 0 3.121672 1.306842 -1.070767 7 1 0 3.121225 -1.315938 -1.064730 8 1 0 1.132940 -2.404619 -0.052234 9 6 0 1.004111 -0.759940 1.397913 10 1 0 1.857616 -1.151994 2.005937 11 1 0 0.058036 -1.144871 1.859786 12 6 0 1.004117 0.762219 1.394986 13 1 0 1.857302 1.156409 2.001808 14 1 0 0.057911 1.149330 1.854775 15 6 0 -1.392186 1.143342 -0.192953 16 6 0 -0.079206 0.771877 -0.838504 17 6 0 -0.080924 -0.772580 -0.838128 18 6 0 -1.395956 -1.140830 -0.195147 19 8 0 -2.118607 0.002212 0.160127 20 1 0 -0.027655 1.198974 -1.871267 21 1 0 -0.027630 -1.200152 -1.870530 22 8 0 -1.937396 -2.206039 0.050239 23 8 0 -1.930697 2.209997 0.052424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498350 0.000000 3 C 2.386932 2.572784 0.000000 4 C 1.341346 2.386484 1.498571 0.000000 5 H 3.354882 3.689529 1.116967 2.192680 0.000000 6 H 2.170783 3.437433 2.251575 1.092838 2.482173 7 H 1.092891 2.251618 3.437900 2.170838 4.332233 8 H 2.192768 1.117000 3.689562 3.354722 4.806114 9 C 2.451220 1.527380 2.499976 2.837724 3.484216 10 H 2.748747 2.169712 3.262869 3.264346 4.173630 11 H 3.427798 2.173564 3.260136 3.850965 4.174590 12 C 2.837625 2.499750 1.527531 2.452106 2.196316 13 H 3.264409 3.262900 2.169591 2.750267 2.514893 14 H 3.850778 3.259650 2.173575 3.428407 2.529723 15 C 4.173164 3.500753 2.523444 3.787094 2.827047 16 C 2.820285 2.517317 1.533561 2.423369 2.176524 17 C 2.425074 1.537306 2.515022 2.818330 3.487108 18 C 3.788939 2.526993 3.500217 4.172594 4.356252 19 O 4.578901 3.492592 3.491042 4.577874 4.049428 20 H 3.250201 3.300475 2.167967 2.707274 2.465375 21 H 2.707428 2.171076 3.296266 3.245272 4.195368 22 O 4.594178 3.194621 4.642845 5.198107 5.539626 23 O 5.198429 4.642978 3.191346 4.592461 3.074767 6 7 8 9 10 6 H 0.000000 7 H 2.622787 0.000000 8 H 4.332137 2.482670 0.000000 9 C 3.853575 3.294832 2.196473 0.000000 10 H 4.136401 3.324542 2.516007 1.118869 0.000000 11 H 4.897438 4.238535 2.529467 1.120962 1.805519 12 C 3.295541 3.853711 3.484237 1.522162 2.183101 13 H 3.325955 4.136865 4.174291 2.182892 2.308406 14 H 4.239132 4.897443 4.174078 2.179296 2.925385 15 C 4.601326 5.213341 4.357074 3.448997 4.545865 16 C 3.253575 3.827911 3.489649 2.919179 3.942512 17 C 3.825538 3.255817 2.180515 2.485426 3.462744 18 C 5.212175 4.603451 2.830707 2.905726 3.928183 19 O 5.538744 5.540184 4.050987 3.444468 4.533161 20 H 3.251260 4.109833 4.200208 3.948344 4.910600 21 H 4.103991 3.252385 2.470600 3.455575 4.310854 22 O 6.260284 5.255957 3.078457 3.543993 4.397485 23 O 5.253920 6.261163 5.539992 4.386795 5.428674 11 12 13 14 15 11 H 0.000000 12 C 2.179014 0.000000 13 H 2.924622 1.118724 0.000000 14 H 2.294206 1.120967 1.805402 0.000000 15 C 3.398941 2.899840 3.921265 2.509185 0.000000 16 C 3.312632 2.482369 3.459089 2.723055 1.509516 17 C 2.727022 2.918856 3.942455 3.311305 2.409651 18 C 2.517312 3.451154 4.548363 3.400109 2.284176 19 O 2.990387 3.442948 4.531204 2.987464 1.398046 20 H 4.407006 3.453073 4.307619 3.727355 2.163741 21 H 3.731709 3.947023 4.909312 4.405143 3.188768 22 O 2.895217 4.389919 5.432716 4.300709 3.402168 23 O 4.298460 3.537183 4.388517 2.885836 1.219819 16 17 18 19 20 16 C 0.000000 17 C 1.544459 0.000000 18 C 2.409604 1.509418 0.000000 19 O 2.397668 2.397701 1.398209 0.000000 20 H 1.118779 2.226485 3.186896 3.151330 0.000000 21 H 2.226351 1.118709 2.163964 3.153004 2.399126 22 O 3.620873 2.508085 1.219853 2.218397 4.351253 23 O 2.507979 3.620844 3.402247 2.218384 2.888654 21 22 23 21 H 0.000000 22 O 2.889354 0.000000 23 O 4.352991 4.416042 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 2.338620 -0.672219 -0.638697 2 6 0 1.120202 -1.286958 -0.020145 3 6 0 1.118822 1.285819 -0.025815 4 6 0 2.337381 0.669121 -0.642671 5 1 0 1.131635 2.402421 -0.051325 6 1 0 3.126176 1.309357 -1.045408 7 1 0 3.128129 -1.313421 -1.038632 8 1 0 1.132978 -2.403682 -0.041457 9 6 0 0.991242 -0.758724 1.407170 10 1 0 1.840316 -1.149811 2.021981 11 1 0 0.041932 -1.144412 1.861715 12 6 0 0.989850 0.763434 1.403811 13 1 0 1.837880 1.158588 2.017196 14 1 0 0.039706 1.149786 1.856054 15 6 0 -1.394275 1.141877 -0.202986 16 6 0 -0.075925 0.771463 -0.838112 17 6 0 -0.076205 -0.772996 -0.837312 18 6 0 -1.395897 -1.142298 -0.204562 19 8 0 -2.122379 0.000166 0.144708 20 1 0 -0.016672 1.198322 -1.870558 21 1 0 -0.014415 -1.200802 -1.869142 22 8 0 -1.938251 -2.207945 0.036871 23 8 0 -1.935690 2.208096 0.037857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984010 0.9156588 0.6816850 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 476.5702804583 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) = -0.159260423628 A.U. after 12 cycles Convg = 0.8265D-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 0.004773503 -0.003280445 -0.001357731 2 6 -0.002652665 -0.003235026 -0.002955416 3 6 -0.000980079 0.003873444 -0.002006219 4 6 0.005043754 0.003322359 -0.000980675 5 1 0.001524114 0.001402032 0.000985551 6 1 0.000457677 0.000521781 0.000162914 7 1 0.000450325 -0.000500247 0.000220651 8 1 0.001338482 -0.001198740 0.000877606 9 6 0.000708077 -0.001487805 0.004840963 10 1 0.000478709 0.000153464 0.000322864 11 1 -0.000189735 -0.000490119 0.000460495 12 6 0.001000717 0.001483812 0.004945482 13 1 0.000543956 -0.000123253 0.000397010 14 1 -0.000175802 0.000470674 0.000504983 15 6 -0.002836612 0.000413908 -0.001755791 16 6 -0.001848560 0.001736425 -0.000797357 17 6 -0.000344233 -0.002558485 0.000226960 18 6 -0.002421590 -0.000469741 -0.001225891 19 8 -0.000872409 -0.000070751 0.000033789 20 1 -0.002075338 -0.001145762 -0.001833394 21 1 -0.001960910 0.001084045 -0.001687742 22 8 0.000020910 -0.000374415 0.000227027 23 8 0.000017709 0.000472843 0.000393918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005043754 RMS 0.001848686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008342147 RMS 0.001465039 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.54D-03 DEPred=-5.14D-03 R= 6.88D-01 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4481D-01 Trust test= 6.88D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00723 0.00864 0.00901 0.01243 Eigenvalues --- 0.01448 0.01859 0.02105 0.02133 0.02846 Eigenvalues --- 0.03010 0.03590 0.03731 0.04128 0.04304 Eigenvalues --- 0.04820 0.04945 0.05101 0.05206 0.05432 Eigenvalues --- 0.05662 0.06429 0.07559 0.07835 0.07905 Eigenvalues --- 0.07962 0.07965 0.08716 0.09452 0.09557 Eigenvalues --- 0.12079 0.13004 0.15800 0.15976 0.16005 Eigenvalues --- 0.19192 0.21423 0.24572 0.24996 0.25131 Eigenvalues --- 0.25847 0.27795 0.27916 0.30116 0.30642 Eigenvalues --- 0.30977 0.31369 0.31380 0.31477 0.31503 Eigenvalues --- 0.32060 0.32490 0.32495 0.32612 0.32657 Eigenvalues --- 0.34252 0.34280 0.41857 0.44163 0.44892 Eigenvalues --- 0.52025 0.95314 0.95323 RFO step: Lambda=-1.48336057D-03 EMin= 5.31961722D-03 Quartic linear search produced a step of -0.05845. Iteration 1 RMS(Cart)= 0.01998294 RMS(Int)= 0.00018888 Iteration 2 RMS(Cart)= 0.00021257 RMS(Int)= 0.00007809 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83147 0.00518 0.00001 0.01758 0.01762 2.84909 R2 2.53478 0.00467 0.00058 0.00956 0.01012 2.54490 R3 2.06527 0.00054 0.00024 0.00129 0.00153 2.06679 R4 2.11082 0.00120 -0.00018 0.00474 0.00456 2.11538 R5 2.88633 0.00580 0.00018 0.01945 0.01967 2.90600 R6 2.90509 0.00628 0.00619 -0.02653 -0.02036 2.88473 R7 2.83189 0.00503 0.00001 0.01585 0.01582 2.84771 R8 2.11076 0.00140 -0.00014 0.00394 0.00380 2.11456 R9 2.88662 0.00585 0.00020 0.01788 0.01807 2.90469 R10 2.89801 0.00834 0.00686 0.00504 0.01191 2.90992 R11 2.06517 0.00057 0.00025 0.00129 0.00154 2.06670 R12 2.11436 0.00049 0.00024 0.00119 0.00143 2.11579 R13 2.11831 0.00052 0.00018 0.00146 0.00164 2.11995 R14 2.87647 0.00342 0.00054 0.01054 0.01113 2.88760 R15 2.11408 0.00059 0.00025 0.00153 0.00178 2.11586 R16 2.11832 0.00052 0.00018 0.00140 0.00158 2.11990 R17 2.85257 0.00227 0.00002 0.00610 0.00613 2.85871 R18 2.64192 0.00085 0.00026 0.00187 0.00205 2.64397 R19 2.30512 0.00048 0.00003 0.00043 0.00045 2.30558 R20 2.91860 0.00357 -0.00084 0.00865 0.00786 2.92647 R21 2.11419 0.00116 -0.00029 0.00328 0.00299 2.11717 R22 2.85239 0.00210 -0.00004 0.00775 0.00774 2.86013 R23 2.11405 0.00105 -0.00034 0.00456 0.00422 2.11828 R24 2.64223 0.00081 0.00026 0.00133 0.00152 2.64376 R25 2.30519 0.00036 0.00002 0.00034 0.00036 2.30555 A1 1.99407 -0.00018 0.00042 -0.00272 -0.00231 1.99176 A2 2.09185 -0.00015 0.00001 -0.00037 -0.00039 2.09147 A3 2.19726 0.00033 -0.00044 0.00312 0.00265 2.19991 A4 1.97469 -0.00051 0.00095 -0.01224 -0.01162 1.96307 A5 1.88867 -0.00117 0.00139 -0.01840 -0.01719 1.87148 A6 1.85068 0.00107 -0.00124 0.01346 0.01234 1.86303 A7 1.94395 -0.00029 0.00090 -0.01198 -0.01137 1.93258 A8 1.91028 0.00024 -0.00144 0.01670 0.01532 1.92561 A9 1.89167 0.00077 -0.00079 0.01465 0.01389 1.90556 A10 1.97432 -0.00057 0.00095 -0.00906 -0.00830 1.96602 A11 1.88932 -0.00101 0.00132 -0.01693 -0.01576 1.87356 A12 1.85192 0.00086 -0.00131 0.00817 0.00698 1.85891 A13 1.94358 -0.00035 0.00090 -0.00858 -0.00786 1.93573 A14 1.90936 0.00066 -0.00128 0.01751 0.01622 1.92558 A15 1.89152 0.00050 -0.00082 0.01036 0.00956 1.90108 A16 1.99441 -0.00036 0.00036 -0.00304 -0.00272 1.99169 A17 2.19724 0.00041 -0.00041 0.00300 0.00259 2.19983 A18 2.09154 -0.00006 0.00005 0.00004 0.00009 2.09162 A19 1.90555 0.00011 0.00004 -0.00038 -0.00036 1.90519 A20 1.90863 -0.00003 0.00021 0.00316 0.00337 1.91199 A21 1.92182 0.00010 0.00039 -0.00255 -0.00218 1.91964 A22 1.87505 -0.00006 -0.00035 -0.00083 -0.00117 1.87388 A23 1.92991 -0.00016 -0.00021 -0.00485 -0.00508 1.92483 A24 1.92217 0.00004 -0.00010 0.00555 0.00547 1.92765 A25 1.92194 -0.00008 0.00033 -0.00297 -0.00270 1.91923 A26 1.90535 0.00009 0.00010 -0.00036 -0.00026 1.90509 A27 1.90846 0.00014 0.00021 0.00374 0.00397 1.91242 A28 1.92977 0.00002 -0.00017 -0.00438 -0.00457 1.92520 A29 1.92255 -0.00006 -0.00012 0.00496 0.00488 1.92743 A30 1.87504 -0.00010 -0.00035 -0.00088 -0.00124 1.87381 A31 1.93809 0.00016 -0.00012 0.00043 0.00035 1.93844 A32 2.32567 -0.00017 0.00027 -0.00070 -0.00046 2.32521 A33 2.01923 0.00002 -0.00014 0.00036 0.00020 2.01943 A34 1.95545 0.00156 -0.00102 0.02127 0.02017 1.97563 A35 1.91269 -0.00041 -0.00019 -0.00111 -0.00136 1.91133 A36 1.89608 0.00080 -0.00126 0.01626 0.01507 1.91114 A37 1.81833 -0.00043 0.00018 -0.00076 -0.00060 1.81773 A38 1.91868 -0.00109 0.00123 -0.01691 -0.01595 1.90273 A39 1.96279 -0.00047 0.00110 -0.01953 -0.01850 1.94429 A40 1.91183 0.00005 -0.00013 0.00366 0.00346 1.91529 A41 1.95606 0.00133 -0.00112 0.02105 0.01985 1.97591 A42 1.89594 0.00059 -0.00135 0.01736 0.01615 1.91209 A43 1.81836 -0.00050 0.00020 -0.00177 -0.00164 1.81672 A44 1.96267 -0.00052 0.00115 -0.02237 -0.02134 1.94134 A45 1.91917 -0.00098 0.00128 -0.01884 -0.01789 1.90129 A46 1.93807 0.00029 -0.00011 0.00051 0.00048 1.93855 A47 2.32598 -0.00027 0.00025 -0.00099 -0.00079 2.32520 A48 2.01900 -0.00003 -0.00013 0.00046 0.00029 2.01929 A49 1.91193 0.00048 -0.00014 0.00160 0.00141 1.91334 D1 3.12537 0.00061 -0.00101 0.01938 0.01827 -3.13955 D2 -0.99507 -0.00096 0.00194 -0.01792 -0.01589 -1.01096 D3 1.03138 -0.00009 0.00103 -0.00299 -0.00198 1.02940 D4 -0.01369 0.00058 -0.00036 0.00610 0.00566 -0.00804 D5 2.14905 -0.00100 0.00259 -0.03120 -0.02850 2.12056 D6 -2.10768 -0.00013 0.00169 -0.01626 -0.01459 -2.12227 D7 0.00160 0.00003 -0.00013 -0.00107 -0.00119 0.00041 D8 -3.14012 0.00007 0.00077 -0.01147 -0.01070 3.13236 D9 3.14048 0.00007 -0.00083 0.01314 0.01233 -3.13037 D10 -0.00124 0.00010 0.00008 0.00274 0.00282 0.00158 D11 -1.17062 0.00111 -0.00183 0.02635 0.02443 -1.14619 D12 3.06559 0.00113 -0.00156 0.02576 0.02411 3.08970 D13 0.95129 0.00104 -0.00183 0.01848 0.01654 0.96783 D14 1.01047 -0.00056 0.00108 -0.01029 -0.00912 1.00135 D15 -1.03650 -0.00054 0.00136 -0.01088 -0.00944 -1.04594 D16 3.13238 -0.00063 0.00109 -0.01816 -0.01701 3.11538 D17 3.11293 0.00006 -0.00067 0.01253 0.01185 3.12479 D18 1.06596 0.00008 -0.00039 0.01194 0.01154 1.07750 D19 -1.04834 -0.00001 -0.00066 0.00466 0.00397 -1.04437 D20 -0.98197 0.00015 -0.00040 0.00455 0.00418 -0.97780 D21 -2.99118 -0.00005 0.00007 -0.00779 -0.00777 -2.99895 D22 1.16797 -0.00008 0.00007 -0.00959 -0.00962 1.15835 D23 -3.11748 -0.00002 -0.00004 0.00175 0.00178 -3.11570 D24 1.15650 -0.00021 0.00043 -0.01059 -0.01017 1.14633 D25 -0.96754 -0.00025 0.00044 -0.01239 -0.01201 -0.97955 D26 1.04244 -0.00029 0.00020 -0.00285 -0.00261 1.03983 D27 -0.96677 -0.00048 0.00067 -0.01518 -0.01455 -0.98132 D28 -3.09080 -0.00052 0.00068 -0.01699 -0.01640 -3.10720 D29 -3.12843 -0.00056 0.00123 -0.00993 -0.00866 -3.13708 D30 0.01329 -0.00060 0.00037 -0.00021 0.00021 0.01350 D31 0.99225 0.00101 -0.00167 0.01976 0.01804 1.01028 D32 -2.14922 0.00098 -0.00252 0.02948 0.02690 -2.12232 D33 -1.03497 0.00048 -0.00067 0.01179 0.01111 -1.02386 D34 2.10674 0.00045 -0.00152 0.02151 0.01998 2.12672 D35 -0.94950 -0.00111 0.00159 -0.01667 -0.01499 -0.96449 D36 1.17219 -0.00109 0.00165 -0.02421 -0.02251 1.14968 D37 -3.06423 -0.00108 0.00140 -0.02333 -0.02188 -3.08612 D38 -3.13035 0.00056 -0.00127 0.01260 0.01133 -3.11902 D39 -1.00866 0.00058 -0.00121 0.00507 0.00381 -1.00485 D40 1.03810 0.00059 -0.00146 0.00594 0.00444 1.04255 D41 1.05185 -0.00037 0.00030 -0.01050 -0.01014 1.04171 D42 -3.10964 -0.00034 0.00036 -0.01803 -0.01766 -3.12730 D43 -1.06288 -0.00033 0.00011 -0.01716 -0.01702 -1.07991 D44 2.98935 -0.00006 -0.00009 0.00741 0.00729 2.99664 D45 0.98000 -0.00019 0.00039 -0.00337 -0.00305 0.97696 D46 -1.17071 0.00013 -0.00004 0.01100 0.01102 -1.15969 D47 -1.15855 0.00014 -0.00042 0.01132 0.01090 -1.14765 D48 3.11529 0.00001 0.00007 0.00054 0.00056 3.11585 D49 0.96457 0.00033 -0.00036 0.01491 0.01463 0.97920 D50 0.96361 0.00043 -0.00058 0.01786 0.01735 0.98096 D51 -1.04573 0.00029 -0.00009 0.00707 0.00701 -1.03872 D52 3.08674 0.00062 -0.00052 0.02144 0.02108 3.10782 D53 -0.00068 -0.00005 0.00011 -0.00205 -0.00194 -0.00262 D54 -2.10776 -0.00011 -0.00012 0.00319 0.00308 -2.10469 D55 2.10561 0.00004 0.00050 0.00389 0.00440 2.11002 D56 2.10667 0.00005 0.00027 -0.00734 -0.00708 2.09959 D57 -0.00042 -0.00002 0.00005 -0.00211 -0.00205 -0.00247 D58 -2.07023 0.00013 0.00067 -0.00140 -0.00073 -2.07096 D59 -2.10685 -0.00010 -0.00035 -0.00790 -0.00827 -2.11512 D60 2.06924 -0.00017 -0.00057 -0.00267 -0.00325 2.06600 D61 -0.00057 -0.00002 0.00005 -0.00196 -0.00192 -0.00249 D62 -2.06871 0.00014 0.00085 -0.00967 -0.00887 -2.07758 D63 -0.00252 0.00019 0.00022 -0.00069 -0.00047 -0.00300 D64 2.10437 -0.00117 0.00229 -0.03277 -0.03033 2.07404 D65 1.09528 0.00014 0.00019 -0.01484 -0.01472 1.08056 D66 -3.12172 0.00019 -0.00044 -0.00586 -0.00632 -3.12805 D67 -1.01483 -0.00117 0.00163 -0.03794 -0.03618 -1.05100 D68 0.00196 -0.00026 -0.00025 0.00162 0.00140 0.00335 D69 3.12545 -0.00027 0.00028 0.00579 0.00612 3.13157 D70 0.00176 0.00004 -0.00003 -0.00197 -0.00202 -0.00026 D71 2.09731 0.00134 -0.00129 0.02354 0.02215 2.11946 D72 -2.10821 -0.00040 0.00102 -0.01175 -0.01072 -2.11893 D73 -2.09350 -0.00135 0.00116 -0.02593 -0.02470 -2.11820 D74 0.00206 -0.00004 -0.00010 -0.00042 -0.00054 0.00152 D75 2.07972 -0.00179 0.00221 -0.03571 -0.03341 2.04631 D76 2.11258 0.00046 -0.00104 0.00494 0.00391 2.11649 D77 -2.07505 0.00177 -0.00230 0.03045 0.02808 -2.04697 D78 0.00261 0.00002 0.00001 -0.00484 -0.00479 -0.00218 D79 2.06443 0.00032 -0.00064 0.01538 0.01479 2.07922 D80 -1.09540 0.00007 -0.00026 0.01335 0.01315 -1.08225 D81 -0.00105 -0.00011 -0.00004 0.00142 0.00141 0.00035 D82 3.12230 -0.00037 0.00033 -0.00062 -0.00024 3.12206 D83 -2.10809 0.00128 -0.00222 0.03843 0.03605 -2.07204 D84 1.01527 0.00103 -0.00185 0.03639 0.03441 1.04967 D85 -0.00051 0.00024 0.00018 -0.00192 -0.00177 -0.00228 D86 -3.12737 0.00045 -0.00012 -0.00026 -0.00043 -3.12780 Item Value Threshold Converged? Maximum Force 0.008342 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.066751 0.001800 NO RMS Displacement 0.019989 0.001200 NO Predicted change in Energy=-7.326290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338801 -0.675408 -0.657887 2 6 0 1.109806 -1.287674 -0.035171 3 6 0 1.119015 1.290807 -0.034230 4 6 0 2.343188 0.671288 -0.657512 5 1 0 1.146144 2.409328 -0.051077 6 1 0 3.137473 1.312281 -1.050337 7 1 0 3.129502 -1.321443 -1.049816 8 1 0 1.135745 -2.406712 -0.048135 9 6 0 1.020022 -0.761991 1.407187 10 1 0 1.889291 -1.152045 1.995227 11 1 0 0.086225 -1.151945 1.891401 12 6 0 1.023259 0.766057 1.407341 13 1 0 1.892625 1.152716 1.997549 14 1 0 0.089870 1.159635 1.889340 15 6 0 -1.418716 1.143058 -0.215005 16 6 0 -0.089656 0.772910 -0.835522 17 6 0 -0.088010 -0.775703 -0.831053 18 6 0 -1.418229 -1.143792 -0.209959 19 8 0 -2.149904 0.000156 0.126609 20 1 0 -0.048253 1.178730 -1.878978 21 1 0 -0.047949 -1.184586 -1.873994 22 8 0 -1.962860 -2.209214 0.028273 23 8 0 -1.962028 2.209387 0.022268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507671 0.000000 3 C 2.396420 2.578498 0.000000 4 C 1.346704 2.397097 1.506945 0.000000 5 H 3.362477 3.697215 1.118977 2.195782 0.000000 6 H 2.177798 3.449893 2.259891 1.093651 2.483430 7 H 1.093699 2.260490 3.449249 2.177882 4.341640 8 H 2.194664 1.119413 3.697582 3.362045 4.816052 9 C 2.451776 1.537791 2.510271 2.840430 3.492808 10 H 2.732811 2.179107 3.267957 3.250784 4.174088 11 H 3.435121 2.185823 3.277460 3.861997 4.192769 12 C 2.841415 2.511204 1.537094 2.452512 2.200551 13 H 3.254605 3.271125 2.178455 2.735714 2.516581 14 H 3.861792 3.276177 2.185512 3.435459 2.538241 15 C 4.197844 3.512012 2.548448 3.817106 2.865104 16 C 2.833123 2.515011 1.539861 2.441463 2.195546 17 C 2.435047 1.526534 2.522360 2.834541 3.503701 18 C 3.812518 2.538151 3.520761 4.200366 4.384736 19 O 4.606549 3.508616 3.518164 4.610112 4.086516 20 H 3.259896 3.289966 2.185903 2.732849 2.506427 21 H 2.726675 2.175384 3.297592 3.262152 4.202988 22 O 4.618189 3.208511 4.663905 5.225863 5.568046 23 O 5.223197 4.654987 3.215557 4.621984 3.115460 6 7 8 9 10 6 H 0.000000 7 H 2.633737 0.000000 8 H 4.340764 2.481176 0.000000 9 C 3.850406 3.286298 2.199196 0.000000 10 H 4.111730 3.292279 2.513434 1.119626 0.000000 11 H 4.902688 4.235684 2.537269 1.121830 1.806053 12 C 3.287620 3.851173 3.492496 1.528052 2.185117 13 H 3.296167 4.115551 4.174592 2.185421 2.304764 14 H 4.237084 4.902423 4.191241 2.188676 2.931381 15 C 4.635221 5.239939 4.376527 3.494018 4.592988 16 C 3.278937 3.846455 3.497368 2.935482 3.954089 17 C 3.848572 3.270791 2.184199 2.497527 3.469757 18 C 5.243372 4.628042 2.853758 2.950593 3.975249 19 O 5.573440 5.568009 4.076645 3.502739 4.597216 20 H 3.294440 4.127530 4.196336 3.963142 4.918949 21 H 4.130336 3.285452 2.495693 3.476392 4.327220 22 O 6.291083 5.280394 3.105833 3.590745 4.452593 23 O 5.287740 6.288068 5.559634 4.431672 5.479458 11 12 13 14 15 11 H 0.000000 12 C 2.188853 0.000000 13 H 2.930155 1.119664 0.000000 14 H 2.311584 1.121803 1.806013 0.000000 15 C 3.459600 2.955905 3.982520 2.589280 0.000000 16 C 3.342470 2.503809 3.478503 2.758016 1.512763 17 C 2.753847 2.936384 3.955086 3.343309 2.414941 18 C 2.584407 3.496290 4.594430 3.462252 2.286856 19 O 3.072800 3.506542 4.601179 3.077043 1.399129 20 H 4.434624 3.481139 4.335337 3.770896 2.155979 21 H 3.767927 3.964802 4.921144 4.435882 3.170044 22 O 2.964425 4.435197 5.481367 4.361928 3.404851 23 O 4.357471 3.593545 4.458322 2.966179 1.220059 16 17 18 19 20 16 C 0.000000 17 C 1.548620 0.000000 18 C 2.414576 1.513515 0.000000 19 O 2.401555 2.402183 1.399015 0.000000 20 H 1.120360 2.218003 3.171209 3.135020 0.000000 21 H 2.216293 1.120945 2.156002 3.134365 2.363322 22 O 3.626031 2.511665 1.220042 2.219453 4.333762 23 O 2.510985 3.626412 3.404917 2.219659 2.887823 21 22 23 21 H 0.000000 22 O 2.887104 0.000000 23 O 4.333424 4.418606 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 2.339415 -0.677990 -0.666064 2 6 0 1.113762 -1.289075 -0.035648 3 6 0 1.126375 1.289390 -0.032994 4 6 0 2.345578 0.668699 -0.664792 5 1 0 1.154866 2.407887 -0.049252 6 1 0 3.138091 1.308922 -1.062424 7 1 0 3.126653 -1.324789 -1.063662 8 1 0 1.138140 -2.408137 -0.049554 9 6 0 1.034219 -0.764280 1.407634 10 1 0 1.906846 -1.155884 1.989639 11 1 0 0.103134 -1.153344 1.897750 12 6 0 1.039470 0.763762 1.408817 13 1 0 1.913231 1.148868 1.993524 14 1 0 0.109810 1.158231 1.897254 15 6 0 -1.412689 1.145100 -0.197070 16 6 0 -0.088254 0.773639 -0.826625 17 6 0 -0.088619 -0.774977 -0.823232 18 6 0 -1.415182 -1.141752 -0.193601 19 8 0 -2.143106 0.002921 0.148590 20 1 0 -0.053223 1.180132 -1.870053 21 1 0 -0.056001 -1.183186 -1.866697 22 8 0 -1.959629 -2.206624 0.047498 23 8 0 -1.953014 2.211976 0.044527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941017 0.9007024 0.6732201 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 475.0674645833 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) = -0.159754068390 A.U. after 12 cycles Convg = 0.5279D-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 -0.001187352 0.003139581 0.000595899 2 6 0.006635768 -0.001527607 0.003896702 3 6 0.000087087 -0.001321724 -0.000215266 4 6 -0.001775268 -0.003084572 0.000561407 5 1 -0.000064405 -0.000836594 0.000017660 6 1 -0.000512084 -0.000192528 0.000400941 7 1 -0.000588309 0.000218376 0.000376561 8 1 0.000208410 0.000484621 0.000194172 9 6 -0.000623928 0.001278698 -0.000822727 10 1 -0.000127600 0.000137454 -0.000580797 11 1 0.000512549 0.000431352 -0.000977985 12 6 -0.000728763 -0.001215676 -0.001258576 13 1 -0.000127593 -0.000171722 -0.000556798 14 1 0.000488711 -0.000400881 -0.000998467 15 6 0.001147933 -0.000552460 0.000365482 16 6 0.000747302 0.001475084 0.002560664 17 6 -0.005415372 0.001475397 -0.001539372 18 6 0.000483557 0.000673827 -0.000045575 19 8 0.000772230 0.000026843 -0.001165954 20 1 -0.000205779 0.000015977 -0.000185358 21 1 -0.000530138 -0.000016725 -0.000439020 22 8 0.000459278 0.000573166 -0.000040264 23 8 0.000343767 -0.000609884 -0.000143328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635768 RMS 0.001469326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004315845 RMS 0.000752938 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 Update second derivatives using D2CorX and points 2 3 4 DE= -4.94D-04 DEPred=-7.33D-04 R= 6.74D-01 SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.2526D+00 4.8336D-01 Trust test= 6.74D-01 RLast= 1.61D-01 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00721 0.00864 0.00901 0.01190 Eigenvalues --- 0.01431 0.01863 0.02113 0.02167 0.02734 Eigenvalues --- 0.03060 0.03457 0.03665 0.04217 0.04295 Eigenvalues --- 0.04735 0.04784 0.05095 0.05185 0.05492 Eigenvalues --- 0.05702 0.06301 0.07543 0.07841 0.07940 Eigenvalues --- 0.07945 0.08291 0.08637 0.09312 0.10125 Eigenvalues --- 0.12186 0.14052 0.15898 0.15957 0.16017 Eigenvalues --- 0.19191 0.21632 0.24819 0.24998 0.25170 Eigenvalues --- 0.27502 0.27825 0.28609 0.30123 0.30666 Eigenvalues --- 0.30978 0.31369 0.31435 0.31477 0.31626 Eigenvalues --- 0.32174 0.32491 0.32537 0.32636 0.33020 Eigenvalues --- 0.34252 0.34448 0.41825 0.44167 0.45481 Eigenvalues --- 0.55909 0.95314 0.95461 RFO step: Lambda=-2.89244906D-04 EMin= 5.32844202D-03 Quartic linear search produced a step of -0.24699. Iteration 1 RMS(Cart)= 0.00593145 RMS(Int)= 0.00002987 Iteration 2 RMS(Cart)= 0.00002396 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84909 -0.00208 -0.00435 0.00001 -0.00435 2.84474 R2 2.54490 -0.00308 -0.00250 -0.00128 -0.00376 2.54114 R3 2.06679 -0.00069 -0.00038 -0.00095 -0.00133 2.06546 R4 2.11538 -0.00048 -0.00113 -0.00090 -0.00203 2.11336 R5 2.90600 -0.00262 -0.00486 -0.00041 -0.00527 2.90073 R6 2.88473 0.00432 0.00503 0.02881 0.03383 2.91856 R7 2.84771 -0.00183 -0.00391 0.00198 -0.00191 2.84580 R8 2.11456 -0.00084 -0.00094 0.00082 -0.00012 2.11444 R9 2.90469 -0.00254 -0.00446 0.00261 -0.00186 2.90283 R10 2.90992 -0.00248 -0.00294 -0.02410 -0.02705 2.88287 R11 2.06670 -0.00063 -0.00038 -0.00062 -0.00100 2.06570 R12 2.11579 -0.00045 -0.00035 -0.00041 -0.00077 2.11502 R13 2.11995 -0.00100 -0.00041 -0.00175 -0.00215 2.11780 R14 2.88760 -0.00230 -0.00275 -0.00090 -0.00365 2.88394 R15 2.11586 -0.00045 -0.00044 -0.00038 -0.00082 2.11504 R16 2.11990 -0.00098 -0.00039 -0.00159 -0.00198 2.11792 R17 2.85871 -0.00182 -0.00152 0.00031 -0.00119 2.85751 R18 2.64397 -0.00075 -0.00051 -0.00108 -0.00156 2.64241 R19 2.30558 -0.00071 -0.00011 -0.00032 -0.00043 2.30514 R20 2.92647 -0.00095 -0.00194 0.00294 0.00097 2.92744 R21 2.11717 0.00017 -0.00074 0.00298 0.00225 2.11942 R22 2.86013 -0.00173 -0.00191 -0.00321 -0.00514 2.85499 R23 2.11828 0.00040 -0.00104 0.00072 -0.00032 2.11795 R24 2.64376 -0.00086 -0.00038 -0.00053 -0.00090 2.64285 R25 2.30555 -0.00071 -0.00009 -0.00041 -0.00050 2.30505 A1 1.99176 0.00010 0.00057 0.00060 0.00118 1.99294 A2 2.09147 -0.00029 0.00010 -0.00182 -0.00172 2.08975 A3 2.19991 0.00019 -0.00066 0.00115 0.00049 2.20040 A4 1.96307 0.00020 0.00287 0.00068 0.00364 1.96671 A5 1.87148 0.00015 0.00425 -0.00211 0.00215 1.87363 A6 1.86303 -0.00017 -0.00305 0.00024 -0.00286 1.86017 A7 1.93258 0.00009 0.00281 0.00018 0.00306 1.93564 A8 1.92561 0.00050 -0.00378 0.00652 0.00272 1.92833 A9 1.90556 -0.00083 -0.00343 -0.00598 -0.00941 1.89615 A10 1.96602 0.00026 0.00205 -0.00638 -0.00431 1.96172 A11 1.87356 -0.00053 0.00389 -0.00730 -0.00340 1.87017 A12 1.85891 0.00066 -0.00172 0.00908 0.00734 1.86625 A13 1.93573 0.00021 0.00194 -0.00648 -0.00450 1.93122 A14 1.92558 -0.00068 -0.00401 0.00726 0.00326 1.92883 A15 1.90108 0.00009 -0.00236 0.00438 0.00201 1.90309 A16 1.99169 0.00072 0.00067 0.00062 0.00132 1.99301 A17 2.19983 -0.00014 -0.00064 0.00147 0.00082 2.20065 A18 2.09162 -0.00058 -0.00002 -0.00215 -0.00219 2.08943 A19 1.90519 -0.00030 0.00009 -0.00194 -0.00185 1.90334 A20 1.91199 -0.00010 -0.00083 -0.00168 -0.00251 1.90948 A21 1.91964 0.00001 0.00054 0.00013 0.00069 1.92033 A22 1.87388 0.00026 0.00029 0.00302 0.00331 1.87719 A23 1.92483 -0.00005 0.00126 -0.00106 0.00020 1.92502 A24 1.92765 0.00017 -0.00135 0.00153 0.00016 1.92781 A25 1.91923 0.00054 0.00067 0.00092 0.00161 1.92084 A26 1.90509 -0.00007 0.00006 -0.00112 -0.00105 1.90404 A27 1.91242 -0.00065 -0.00098 -0.00255 -0.00354 1.90889 A28 1.92520 -0.00058 0.00113 -0.00164 -0.00051 1.92469 A29 1.92743 0.00040 -0.00121 0.00162 0.00041 1.92785 A30 1.87381 0.00035 0.00031 0.00274 0.00304 1.87685 A31 1.93844 -0.00001 -0.00009 0.00017 0.00006 1.93850 A32 2.32521 -0.00003 0.00011 -0.00049 -0.00037 2.32484 A33 2.01943 0.00004 -0.00005 0.00027 0.00023 2.01966 A34 1.97563 -0.00010 -0.00498 0.00717 0.00222 1.97785 A35 1.91133 0.00031 0.00033 0.00391 0.00425 1.91558 A36 1.91114 0.00002 -0.00372 0.00964 0.00591 1.91706 A37 1.81773 -0.00011 0.00015 -0.00163 -0.00150 1.81623 A38 1.90273 0.00002 0.00394 -0.00963 -0.00564 1.89708 A39 1.94429 -0.00015 0.00457 -0.01051 -0.00594 1.93835 A40 1.91529 -0.00112 -0.00085 -0.00454 -0.00538 1.90990 A41 1.97591 0.00035 -0.00490 0.00524 0.00036 1.97627 A42 1.91209 0.00056 -0.00399 0.00694 0.00292 1.91501 A43 1.81672 0.00035 0.00041 0.00073 0.00115 1.81787 A44 1.94134 0.00010 0.00527 -0.00371 0.00159 1.94293 A45 1.90129 -0.00025 0.00442 -0.00522 -0.00071 1.90057 A46 1.93855 -0.00033 -0.00012 0.00001 -0.00017 1.93838 A47 2.32520 0.00005 0.00019 -0.00052 -0.00030 2.32489 A48 2.01929 0.00028 -0.00007 0.00037 0.00032 2.01961 A49 1.91334 0.00010 -0.00035 0.00068 0.00031 1.91365 D1 -3.13955 0.00020 -0.00451 0.00068 -0.00380 3.13983 D2 -1.01096 0.00054 0.00392 -0.00011 0.00380 -1.00716 D3 1.02940 -0.00044 0.00049 -0.00795 -0.00746 1.02194 D4 -0.00804 -0.00005 -0.00140 -0.00646 -0.00783 -0.01587 D5 2.12056 0.00029 0.00704 -0.00725 -0.00024 2.12032 D6 -2.12227 -0.00069 0.00360 -0.01510 -0.01149 -2.13376 D7 0.00041 -0.00029 0.00029 -0.00282 -0.00251 -0.00210 D8 3.13236 -0.00055 0.00264 -0.00996 -0.00731 3.12505 D9 -3.13037 -0.00002 -0.00304 0.00487 0.00184 -3.12854 D10 0.00158 -0.00028 -0.00070 -0.00227 -0.00296 -0.00138 D11 -1.14619 -0.00034 -0.00603 0.00019 -0.00583 -1.15202 D12 3.08970 -0.00042 -0.00596 -0.00138 -0.00731 3.08239 D13 0.96783 -0.00058 -0.00409 -0.00227 -0.00633 0.96150 D14 1.00135 0.00006 0.00225 -0.00024 0.00199 1.00334 D15 -1.04594 -0.00002 0.00233 -0.00180 0.00051 -1.04543 D16 3.11538 -0.00018 0.00420 -0.00270 0.00149 3.11687 D17 3.12479 0.00020 -0.00293 0.00406 0.00114 3.12593 D18 1.07750 0.00012 -0.00285 0.00250 -0.00034 1.07715 D19 -1.04437 -0.00004 -0.00098 0.00160 0.00063 -1.04374 D20 -0.97780 0.00050 -0.00103 0.00550 0.00445 -0.97335 D21 -2.99895 0.00059 0.00192 0.00436 0.00629 -2.99266 D22 1.15835 0.00027 0.00238 0.00245 0.00484 1.16319 D23 -3.11570 0.00006 -0.00044 0.00065 0.00020 -3.11550 D24 1.14633 0.00015 0.00251 -0.00048 0.00205 1.14838 D25 -0.97955 -0.00017 0.00297 -0.00239 0.00059 -0.97896 D26 1.03983 0.00017 0.00064 0.00016 0.00081 1.04064 D27 -0.98132 0.00025 0.00359 -0.00097 0.00265 -0.97867 D28 -3.10720 -0.00006 0.00405 -0.00289 0.00120 -3.10601 D29 -3.13708 -0.00035 0.00214 -0.01264 -0.01050 3.13560 D30 0.01350 -0.00011 -0.00005 -0.00601 -0.00606 0.00744 D31 1.01028 -0.00042 -0.00445 0.00459 0.00015 1.01043 D32 -2.12232 -0.00018 -0.00664 0.01123 0.00459 -2.11773 D33 -1.02386 -0.00060 -0.00274 -0.00143 -0.00417 -1.02803 D34 2.12672 -0.00036 -0.00493 0.00521 0.00028 2.12700 D35 -0.96449 0.00053 0.00370 -0.00629 -0.00261 -0.96710 D36 1.14968 0.00011 0.00556 -0.00845 -0.00290 1.14677 D37 -3.08612 0.00011 0.00540 -0.00726 -0.00187 -3.08798 D38 -3.11902 0.00043 -0.00280 0.01053 0.00773 -3.11129 D39 -1.00485 0.00000 -0.00094 0.00837 0.00743 -0.99741 D40 1.04255 0.00000 -0.00110 0.00956 0.00847 1.05102 D41 1.04171 0.00107 0.00250 0.00273 0.00522 1.04694 D42 -3.12730 0.00065 0.00436 0.00057 0.00493 -3.12237 D43 -1.07991 0.00065 0.00420 0.00176 0.00596 -1.07395 D44 2.99664 -0.00032 -0.00180 0.00328 0.00149 2.99813 D45 0.97696 -0.00032 0.00075 -0.00152 -0.00074 0.97621 D46 -1.15969 -0.00035 -0.00272 0.00279 0.00005 -1.15964 D47 -1.14765 0.00002 -0.00269 0.00550 0.00282 -1.14484 D48 3.11585 0.00001 -0.00014 0.00069 0.00058 3.11643 D49 0.97920 -0.00002 -0.00361 0.00501 0.00138 0.98058 D50 0.98096 -0.00009 -0.00429 0.00491 0.00061 0.98157 D51 -1.03872 -0.00010 -0.00173 0.00011 -0.00162 -1.04034 D52 3.10782 -0.00012 -0.00521 0.00442 -0.00083 3.10699 D53 -0.00262 0.00029 0.00048 0.00596 0.00645 0.00383 D54 -2.10469 0.00040 -0.00076 0.00780 0.00705 -2.09764 D55 2.11002 0.00009 -0.00109 0.00443 0.00335 2.11337 D56 2.09959 -0.00010 0.00175 0.00296 0.00471 2.10430 D57 -0.00247 0.00001 0.00051 0.00480 0.00531 0.00284 D58 -2.07096 -0.00030 0.00018 0.00143 0.00161 -2.06934 D59 -2.11512 0.00030 0.00204 0.00698 0.00903 -2.10609 D60 2.06600 0.00041 0.00080 0.00883 0.00963 2.07563 D61 -0.00249 0.00010 0.00047 0.00546 0.00593 0.00345 D62 -2.07758 -0.00036 0.00219 -0.01019 -0.00798 -2.08556 D63 -0.00300 -0.00010 0.00012 -0.00273 -0.00262 -0.00562 D64 2.07404 -0.00033 0.00749 -0.02042 -0.01297 2.06108 D65 1.08056 -0.00009 0.00364 -0.00593 -0.00227 1.07829 D66 -3.12805 0.00017 0.00156 0.00153 0.00309 -3.12495 D67 -1.05100 -0.00006 0.00894 -0.01616 -0.00725 -1.05826 D68 0.00335 0.00027 -0.00034 0.01163 0.01128 0.01463 D69 3.13157 0.00005 -0.00151 0.00817 0.00665 3.13822 D70 -0.00026 -0.00013 0.00050 -0.00107 -0.00055 -0.00081 D71 2.11946 -0.00010 -0.00547 0.00321 -0.00223 2.11723 D72 -2.11893 -0.00015 0.00265 -0.00430 -0.00165 -2.12058 D73 -2.11820 -0.00012 0.00610 -0.01059 -0.00450 -2.12270 D74 0.00152 -0.00008 0.00013 -0.00631 -0.00617 -0.00465 D75 2.04631 -0.00014 0.00825 -0.01382 -0.00559 2.04072 D76 2.11649 0.00000 -0.00097 0.00682 0.00584 2.12234 D77 -2.04697 0.00003 -0.00693 0.01109 0.00417 -2.04280 D78 -0.00218 -0.00002 0.00118 0.00359 0.00475 0.00257 D79 2.07922 -0.00070 -0.00365 0.01145 0.00777 2.08700 D80 -1.08225 -0.00060 -0.00325 0.00259 -0.00068 -1.08293 D81 0.00035 0.00025 -0.00035 0.01372 0.01336 0.01372 D82 3.12206 0.00035 0.00006 0.00486 0.00491 3.12697 D83 -2.07204 0.00007 -0.00890 0.02011 0.01125 -2.06079 D84 1.04967 0.00017 -0.00850 0.01125 0.00280 1.05247 D85 -0.00228 -0.00033 0.00044 -0.01607 -0.01562 -0.01791 D86 -3.12780 -0.00041 0.00011 -0.00889 -0.00878 -3.13658 Item Value Threshold Converged? Maximum Force 0.004316 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.024326 0.001800 NO RMS Displacement 0.005938 0.001200 NO Predicted change in Energy=-2.053739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343257 -0.675159 -0.654758 2 6 0 1.120590 -1.293506 -0.031163 3 6 0 1.112618 1.285059 -0.039278 4 6 0 2.339998 0.669547 -0.657758 5 1 0 1.143943 2.403461 -0.052034 6 1 0 3.132428 1.314483 -1.046376 7 1 0 3.138323 -1.317685 -1.041627 8 1 0 1.148618 -2.411426 -0.043578 9 6 0 1.022330 -0.764036 1.406277 10 1 0 1.890565 -1.149808 1.997886 11 1 0 0.087159 -1.155310 1.884092 12 6 0 1.020843 0.762075 1.402146 13 1 0 1.890109 1.152380 1.989268 14 1 0 0.086518 1.154178 1.881082 15 6 0 -1.415549 1.146773 -0.211517 16 6 0 -0.087315 0.774782 -0.831160 17 6 0 -0.093302 -0.774340 -0.832550 18 6 0 -1.419773 -1.139263 -0.208198 19 8 0 -2.152454 0.005736 0.120539 20 1 0 -0.052826 1.178599 -1.876919 21 1 0 -0.059346 -1.181056 -1.876371 22 8 0 -1.965202 -2.203608 0.031674 23 8 0 -1.956173 2.213962 0.026844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505370 0.000000 3 C 2.394941 2.578591 0.000000 4 C 1.344713 2.394401 1.505933 0.000000 5 H 3.358501 3.697100 1.118913 2.191782 0.000000 6 H 2.175967 3.446703 2.257155 1.093120 2.475614 7 H 1.092995 2.256739 3.447095 2.175723 4.336332 8 H 2.194385 1.118339 3.696663 3.359910 4.814897 9 C 2.449615 1.535001 2.509298 2.837543 3.489198 10 H 2.732534 2.174983 3.268611 3.250306 4.169573 11 H 3.430201 2.180660 3.272051 3.855695 4.186912 12 C 2.836419 2.507935 1.536111 2.447843 2.196347 13 H 3.245938 3.264454 2.176486 2.728053 2.507764 14 H 3.856142 3.273705 2.181236 3.429103 2.532941 15 C 4.200538 3.524130 2.537798 3.811956 2.855819 16 C 2.835688 2.525242 1.525549 2.435773 2.185321 17 C 2.445049 1.544437 2.514885 2.834839 3.498343 18 C 3.817748 2.551191 3.509825 4.196400 4.375834 19 O 4.612604 3.524749 3.510399 4.607441 4.079841 20 H 3.266696 3.300761 2.178651 2.733330 2.502549 21 H 2.742402 2.193099 3.290917 3.265976 4.198199 22 O 4.622787 3.217817 4.652828 5.221598 5.558676 23 O 5.224624 4.666066 3.206978 4.616382 3.106904 6 7 8 9 10 6 H 0.000000 7 H 2.632179 0.000000 8 H 4.338606 2.480181 0.000000 9 C 3.845551 3.282711 2.198163 0.000000 10 H 4.108830 3.289943 2.511919 1.119219 0.000000 11 H 4.895016 4.230343 2.533857 1.120690 1.807001 12 C 3.280123 3.844626 3.489634 1.526117 2.183258 13 H 3.284017 4.104337 4.169290 2.183018 2.302204 14 H 4.227680 4.895493 4.188783 2.186489 2.928580 15 C 4.627009 5.244081 4.389070 3.494525 4.591964 16 C 3.271750 3.850644 3.507098 2.933496 3.952159 17 C 3.848927 3.283647 2.201111 2.501417 3.476791 18 C 5.238888 4.637098 2.870911 2.951473 3.978097 19 O 5.568168 5.576234 4.094713 3.510688 4.604966 20 H 3.294558 4.136735 4.206291 3.963480 4.920606 21 H 4.135702 3.307650 2.516370 3.481337 4.337395 22 O 6.286891 5.289878 3.121655 3.589882 4.454596 23 O 5.277758 6.290314 5.571257 4.432019 5.476984 11 12 13 14 15 11 H 0.000000 12 C 2.186413 0.000000 13 H 2.930379 1.119229 0.000000 14 H 2.309491 1.120753 1.806833 0.000000 15 C 3.456776 2.947526 3.971254 2.575895 0.000000 16 C 3.335909 2.493157 3.465198 2.744160 1.512131 17 C 2.749154 2.931852 3.950800 3.333964 2.413441 18 C 2.578522 3.487821 4.586480 3.448750 2.286042 19 O 3.077989 3.504908 4.598832 3.071064 1.398305 20 H 4.428536 3.475418 4.327018 3.760663 2.152114 21 H 3.763404 3.961217 4.918176 4.426404 3.166988 22 O 2.956783 4.426052 5.473413 4.347942 3.403867 23 O 4.356211 3.586372 4.446566 2.955323 1.219829 16 17 18 19 20 16 C 0.000000 17 C 1.549135 0.000000 18 C 2.413937 1.510798 0.000000 19 O 2.400408 2.399375 1.398538 0.000000 20 H 1.121549 2.215021 3.166332 3.126321 0.000000 21 H 2.217781 1.120773 2.152977 3.126855 2.359664 22 O 3.625155 2.508725 1.219780 2.219045 4.328884 23 O 2.509988 3.624748 3.403981 2.218912 2.884272 21 22 23 21 H 0.000000 22 O 2.884187 0.000000 23 O 4.329703 4.417582 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 2.347310 -0.664713 -0.664139 2 6 0 1.131282 -1.289520 -0.034035 3 6 0 1.112665 1.289003 -0.036136 4 6 0 2.338508 0.679971 -0.664009 5 1 0 1.139312 2.407551 -0.046510 6 1 0 3.125734 1.329055 -1.056281 7 1 0 3.142472 -1.303070 -1.057656 8 1 0 1.163821 -2.407282 -0.049216 9 6 0 1.040214 -0.763745 1.405235 10 1 0 1.913862 -1.147285 1.990290 11 1 0 0.109791 -1.159963 1.888216 12 6 0 1.032432 0.762352 1.404641 13 1 0 1.903893 1.154895 1.986997 14 1 0 0.099644 1.149505 1.890550 15 6 0 -1.415981 1.140689 -0.192245 16 6 0 -0.090295 0.775594 -0.821373 17 6 0 -0.089927 -0.773532 -0.826306 18 6 0 -1.410792 -1.145347 -0.194184 19 8 0 -2.146014 -0.004133 0.141958 20 1 0 -0.064278 1.181938 -1.866399 21 1 0 -0.061101 -1.177718 -1.871263 22 8 0 -1.950271 -2.212477 0.046770 23 8 0 -1.959420 2.205092 0.052094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962113 0.9011947 0.6732478 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 475.2123527566 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) = -0.159778778192 A.U. after 12 cycles Convg = 0.3275D-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 -0.001256927 0.000708452 0.000219074 2 6 -0.002887280 0.001836827 -0.002499544 3 6 0.006097721 0.002312415 0.003540300 4 6 -0.000362859 -0.000978235 -0.000157789 5 1 -0.000075019 -0.000023249 -0.000048853 6 1 -0.000154586 0.000021498 -0.000000925 7 1 -0.000057435 -0.000096346 0.000003993 8 1 -0.000353270 0.000569362 -0.000320151 9 6 -0.000431982 0.000432441 -0.000444932 10 1 0.000007541 -0.000019194 -0.000037387 11 1 -0.000012876 0.000099179 -0.000201340 12 6 -0.000478629 -0.000481339 0.000203344 13 1 0.000000023 0.000045870 -0.000160611 14 1 0.000012224 -0.000137076 -0.000201824 15 6 0.000165974 -0.000185257 -0.000000256 16 6 -0.005052150 -0.002062144 -0.003014044 17 6 0.004047664 -0.002059958 0.003063553 18 6 0.000441785 0.000132027 -0.000561187 19 8 0.000013780 -0.000024154 -0.000053026 20 1 -0.000019059 0.000128930 -0.000115007 21 1 0.000276580 -0.000097287 0.000288381 22 8 0.000008595 -0.000140491 0.000387692 23 8 0.000070184 0.000017730 0.000110539 ------------------------------------------------------------------- Cartesian Forces: Max 0.006097721 RMS 0.001464203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004752057 RMS 0.000633274 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 2 3 4 5 DE= -2.47D-05 DEPred=-2.05D-04 R= 1.20D-01 Trust test= 1.20D-01 RLast= 7.28D-02 DXMaxT set to 7.45D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00533 0.00728 0.00840 0.00902 0.01103 Eigenvalues --- 0.01434 0.01868 0.02113 0.02181 0.02793 Eigenvalues --- 0.03178 0.03505 0.03649 0.04284 0.04455 Eigenvalues --- 0.04669 0.04934 0.05101 0.05186 0.05478 Eigenvalues --- 0.05715 0.06299 0.07680 0.07914 0.07935 Eigenvalues --- 0.07954 0.08435 0.08659 0.09252 0.10936 Eigenvalues --- 0.12168 0.15886 0.15909 0.16006 0.19181 Eigenvalues --- 0.21525 0.24263 0.24794 0.25072 0.25119 Eigenvalues --- 0.27166 0.27917 0.28632 0.30329 0.30792 Eigenvalues --- 0.31010 0.31369 0.31421 0.31479 0.31594 Eigenvalues --- 0.32027 0.32453 0.32492 0.32630 0.34134 Eigenvalues --- 0.34253 0.35123 0.41793 0.44228 0.45642 Eigenvalues --- 0.56345 0.95318 0.95442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.24909409D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53447 0.46553 Iteration 1 RMS(Cart)= 0.00411863 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84474 -0.00069 0.00202 -0.00378 -0.00175 2.84299 R2 2.54114 -0.00066 0.00175 -0.00347 -0.00172 2.53942 R3 2.06546 0.00001 0.00062 -0.00078 -0.00016 2.06530 R4 2.11336 -0.00057 0.00094 -0.00115 -0.00020 2.11315 R5 2.90073 -0.00025 0.00245 -0.00328 -0.00083 2.89990 R6 2.91856 -0.00475 -0.01575 0.00016 -0.01558 2.90298 R7 2.84580 -0.00073 0.00089 -0.00362 -0.00274 2.84306 R8 2.11444 -0.00002 0.00006 -0.00133 -0.00128 2.11316 R9 2.90283 -0.00049 0.00086 -0.00388 -0.00301 2.89982 R10 2.88287 0.00461 0.01259 0.00869 0.02127 2.90414 R11 2.06570 -0.00010 0.00047 -0.00085 -0.00038 2.06532 R12 2.11502 -0.00001 0.00036 -0.00056 -0.00021 2.11481 R13 2.11780 -0.00011 0.00100 -0.00149 -0.00048 2.11731 R14 2.88394 -0.00055 0.00170 -0.00342 -0.00172 2.88223 R15 2.11504 -0.00007 0.00038 -0.00060 -0.00022 2.11481 R16 2.11792 -0.00014 0.00092 -0.00151 -0.00059 2.11733 R17 2.85751 -0.00038 0.00056 -0.00307 -0.00252 2.85499 R18 2.64241 -0.00008 0.00072 -0.00081 -0.00009 2.64233 R19 2.30514 0.00001 0.00020 -0.00031 -0.00011 2.30504 R20 2.92744 -0.00017 -0.00045 0.00035 -0.00010 2.92734 R21 2.11942 0.00015 -0.00105 0.00021 -0.00084 2.11858 R22 2.85499 -0.00033 0.00239 -0.00234 0.00005 2.85505 R23 2.11795 -0.00022 0.00015 0.00049 0.00064 2.11860 R24 2.64285 0.00008 0.00042 -0.00093 -0.00050 2.64235 R25 2.30505 0.00019 0.00023 -0.00023 0.00000 2.30505 A1 1.99294 0.00058 -0.00055 0.00117 0.00063 1.99356 A2 2.08975 -0.00040 0.00080 -0.00162 -0.00081 2.08893 A3 2.20040 -0.00019 -0.00023 0.00042 0.00020 2.20060 A4 1.96671 0.00010 -0.00169 0.00008 -0.00161 1.96510 A5 1.87363 -0.00022 -0.00100 0.00144 0.00045 1.87408 A6 1.86017 0.00047 0.00133 0.00094 0.00228 1.86245 A7 1.93564 0.00019 -0.00142 0.00020 -0.00122 1.93442 A8 1.92833 -0.00091 -0.00127 0.00037 -0.00090 1.92743 A9 1.89615 0.00041 0.00438 -0.00312 0.00126 1.89741 A10 1.96172 0.00012 0.00201 0.00157 0.00358 1.96529 A11 1.87017 0.00072 0.00158 0.00237 0.00395 1.87411 A12 1.86625 -0.00077 -0.00342 -0.00037 -0.00379 1.86246 A13 1.93122 0.00001 0.00210 0.00118 0.00326 1.93448 A14 1.92883 0.00070 -0.00152 0.00015 -0.00135 1.92748 A15 1.90309 -0.00085 -0.00094 -0.00513 -0.00606 1.89703 A16 1.99301 -0.00033 -0.00062 0.00127 0.00065 1.99366 A17 2.20065 0.00027 -0.00038 0.00023 -0.00014 2.20051 A18 2.08943 0.00006 0.00102 -0.00154 -0.00052 2.08892 A19 1.90334 0.00012 0.00086 -0.00089 -0.00002 1.90331 A20 1.90948 -0.00044 0.00117 -0.00253 -0.00136 1.90812 A21 1.92033 0.00041 -0.00032 0.00114 0.00082 1.92114 A22 1.87719 0.00012 -0.00154 0.00231 0.00077 1.87796 A23 1.92502 -0.00044 -0.00009 0.00032 0.00022 1.92525 A24 1.92781 0.00022 -0.00008 -0.00037 -0.00044 1.92737 A25 1.92084 -0.00033 -0.00075 0.00096 0.00021 1.92105 A26 1.90404 -0.00022 0.00049 -0.00112 -0.00064 1.90340 A27 1.90889 0.00030 0.00165 -0.00245 -0.00080 1.90809 A28 1.92469 0.00029 0.00024 0.00043 0.00067 1.92535 A29 1.92785 -0.00005 -0.00019 -0.00033 -0.00053 1.92732 A30 1.87685 0.00002 -0.00142 0.00250 0.00109 1.87794 A31 1.93850 -0.00026 -0.00003 -0.00003 -0.00006 1.93844 A32 2.32484 0.00010 0.00017 -0.00010 0.00008 2.32492 A33 2.01966 0.00016 -0.00011 0.00005 -0.00005 2.01961 A34 1.97785 0.00014 -0.00104 -0.00143 -0.00247 1.97538 A35 1.91558 -0.00103 -0.00198 -0.00134 -0.00332 1.91226 A36 1.91706 0.00031 -0.00275 0.00134 -0.00141 1.91564 A37 1.81623 0.00041 0.00070 0.00015 0.00085 1.81708 A38 1.89708 -0.00004 0.00263 0.00030 0.00293 1.90001 A39 1.93835 0.00022 0.00277 0.00096 0.00373 1.94208 A40 1.90990 0.00090 0.00251 0.00008 0.00259 1.91249 A41 1.97627 -0.00029 -0.00017 -0.00026 -0.00043 1.97584 A42 1.91501 -0.00040 -0.00136 0.00189 0.00053 1.91554 A43 1.81787 -0.00029 -0.00053 -0.00026 -0.00079 1.81707 A44 1.94293 -0.00011 -0.00074 -0.00017 -0.00092 1.94201 A45 1.90057 0.00020 0.00033 -0.00142 -0.00109 1.89948 A46 1.93838 0.00014 0.00008 -0.00004 0.00005 1.93842 A47 2.32489 0.00001 0.00014 0.00000 0.00012 2.32501 A48 2.01961 -0.00016 -0.00015 0.00020 0.00002 2.01964 A49 1.91365 -0.00001 -0.00014 0.00006 -0.00006 1.91358 D1 3.13983 0.00005 0.00177 0.00130 0.00307 -3.14028 D2 -1.00716 0.00020 -0.00177 0.00260 0.00083 -1.00633 D3 1.02194 0.00080 0.00347 0.00017 0.00364 1.02558 D4 -0.01587 0.00002 0.00365 -0.00001 0.00364 -0.01223 D5 2.12032 0.00017 0.00011 0.00129 0.00139 2.12171 D6 -2.13376 0.00077 0.00535 -0.00115 0.00420 -2.12956 D7 -0.00210 0.00046 0.00117 0.00132 0.00248 0.00038 D8 3.12505 0.00034 0.00340 -0.00147 0.00192 3.12698 D9 -3.12854 0.00049 -0.00085 0.00274 0.00188 -3.12665 D10 -0.00138 0.00037 0.00138 -0.00005 0.00133 -0.00006 D11 -1.15202 -0.00005 0.00271 -0.00337 -0.00065 -1.15268 D12 3.08239 -0.00001 0.00340 -0.00419 -0.00079 3.08160 D13 0.96150 -0.00026 0.00295 -0.00283 0.00011 0.96161 D14 1.00334 0.00005 -0.00093 -0.00219 -0.00312 1.00022 D15 -1.04543 0.00009 -0.00024 -0.00301 -0.00326 -1.04869 D16 3.11687 -0.00016 -0.00069 -0.00166 -0.00235 3.11451 D17 3.12593 -0.00069 -0.00053 -0.00365 -0.00419 3.12174 D18 1.07715 -0.00065 0.00016 -0.00447 -0.00432 1.07283 D19 -1.04374 -0.00090 -0.00030 -0.00311 -0.00342 -1.04716 D20 -0.97335 -0.00012 -0.00207 0.00010 -0.00197 -0.97532 D21 -2.99266 -0.00017 -0.00293 0.00053 -0.00240 -2.99506 D22 1.16319 0.00007 -0.00225 0.00116 -0.00109 1.16210 D23 -3.11550 -0.00001 -0.00009 -0.00081 -0.00091 -3.11641 D24 1.14838 -0.00006 -0.00095 -0.00038 -0.00134 1.14703 D25 -0.97896 0.00018 -0.00027 0.00025 -0.00003 -0.97899 D26 1.04064 0.00006 -0.00038 0.00074 0.00035 1.04099 D27 -0.97867 0.00001 -0.00123 0.00116 -0.00008 -0.97875 D28 -3.10601 0.00025 -0.00056 0.00180 0.00123 -3.10477 D29 3.13560 0.00015 0.00489 -0.00039 0.00450 3.14010 D30 0.00744 0.00026 0.00282 0.00219 0.00501 0.01245 D31 1.01043 -0.00042 -0.00007 -0.00444 -0.00451 1.00592 D32 -2.11773 -0.00031 -0.00214 -0.00185 -0.00400 -2.12172 D33 -1.02803 0.00059 0.00194 0.00051 0.00245 -1.02557 D34 2.12700 0.00069 -0.00013 0.00309 0.00296 2.12997 D35 -0.96710 0.00043 0.00121 0.00403 0.00525 -0.96185 D36 1.14677 0.00044 0.00135 0.00444 0.00580 1.15258 D37 -3.08798 0.00051 0.00087 0.00541 0.00629 -3.08169 D38 -3.11129 -0.00019 -0.00360 -0.00016 -0.00377 -3.11505 D39 -0.99741 -0.00018 -0.00346 0.00025 -0.00322 -1.00063 D40 1.05102 -0.00011 -0.00394 0.00122 -0.00273 1.04829 D41 1.04694 -0.00052 -0.00243 0.00226 -0.00018 1.04676 D42 -3.12237 -0.00051 -0.00229 0.00267 0.00037 -3.12200 D43 -1.07395 -0.00043 -0.00278 0.00364 0.00086 -1.07309 D44 2.99813 -0.00025 -0.00069 -0.00406 -0.00475 2.99338 D45 0.97621 -0.00017 0.00035 -0.00250 -0.00215 0.97406 D46 -1.15964 0.00002 -0.00002 -0.00369 -0.00371 -1.16335 D47 -1.14484 -0.00016 -0.00131 -0.00228 -0.00360 -1.14843 D48 3.11643 -0.00009 -0.00027 -0.00072 -0.00100 3.11543 D49 0.98058 0.00011 -0.00064 -0.00191 -0.00256 0.97802 D50 0.98157 -0.00026 -0.00028 -0.00407 -0.00436 0.97721 D51 -1.04034 -0.00018 0.00076 -0.00251 -0.00176 -1.04211 D52 3.10699 0.00001 0.00039 -0.00370 -0.00332 3.10367 D53 0.00383 -0.00042 -0.00300 -0.00056 -0.00357 0.00026 D54 -2.09764 -0.00011 -0.00328 -0.00005 -0.00334 -2.10098 D55 2.11337 -0.00029 -0.00156 -0.00321 -0.00477 2.10859 D56 2.10430 -0.00028 -0.00219 -0.00074 -0.00293 2.10137 D57 0.00284 0.00002 -0.00247 -0.00023 -0.00270 0.00013 D58 -2.06934 -0.00015 -0.00075 -0.00338 -0.00414 -2.07348 D59 -2.10609 -0.00027 -0.00420 0.00209 -0.00212 -2.10821 D60 2.07563 0.00003 -0.00448 0.00260 -0.00189 2.07374 D61 0.00345 -0.00014 -0.00276 -0.00056 -0.00332 0.00012 D62 -2.08556 0.00068 0.00371 -0.00533 -0.00162 -2.08718 D63 -0.00562 -0.00023 0.00122 -0.00762 -0.00640 -0.01201 D64 2.06108 0.00022 0.00604 -0.00630 -0.00026 2.06082 D65 1.07829 0.00047 0.00105 -0.00090 0.00016 1.07845 D66 -3.12495 -0.00045 -0.00144 -0.00318 -0.00462 -3.12957 D67 -1.05826 0.00000 0.00338 -0.00186 0.00152 -1.05674 D68 0.01463 0.00012 -0.00525 0.00921 0.00396 0.01859 D69 3.13822 0.00030 -0.00310 0.00561 0.00252 3.14074 D70 -0.00081 0.00016 0.00026 0.00137 0.00162 0.00081 D71 2.11723 0.00011 0.00104 0.00096 0.00199 2.11922 D72 -2.12058 0.00013 0.00077 -0.00095 -0.00019 -2.12077 D73 -2.12270 0.00029 0.00209 0.00366 0.00575 -2.11694 D74 -0.00465 0.00024 0.00287 0.00325 0.00612 0.00147 D75 2.04072 0.00026 0.00260 0.00134 0.00394 2.04466 D76 2.12234 0.00000 -0.00272 0.00278 0.00006 2.12239 D77 -2.04280 -0.00005 -0.00194 0.00237 0.00043 -2.04238 D78 0.00257 -0.00003 -0.00221 0.00046 -0.00175 0.00081 D79 2.08700 0.00057 -0.00362 0.00176 -0.00185 2.08514 D80 -1.08293 0.00064 0.00032 0.00879 0.00911 -1.07382 D81 0.01372 -0.00019 -0.00622 0.00196 -0.00426 0.00946 D82 3.12697 -0.00012 -0.00229 0.00899 0.00671 3.13368 D83 -2.06079 0.00000 -0.00524 0.00298 -0.00226 -2.06305 D84 1.05247 0.00007 -0.00130 0.01001 0.00871 1.06118 D85 -0.01791 0.00004 0.00727 -0.00692 0.00036 -0.01755 D86 -3.13658 -0.00001 0.00409 -0.01261 -0.00852 3.13809 Item Value Threshold Converged? Maximum Force 0.004752 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.014948 0.001800 NO RMS Displacement 0.004121 0.001200 NO Predicted change in Energy=-1.298826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340897 -0.674656 -0.655657 2 6 0 1.116927 -1.289855 -0.033739 3 6 0 1.119773 1.288603 -0.036708 4 6 0 2.342246 0.669145 -0.657437 5 1 0 1.149875 2.406341 -0.051184 6 1 0 3.136251 1.311468 -1.046603 7 1 0 3.133528 -1.319676 -1.043131 8 1 0 1.144798 -2.407679 -0.045457 9 6 0 1.018315 -0.761397 1.403581 10 1 0 1.884504 -1.150218 1.995985 11 1 0 0.081123 -1.150791 1.878362 12 6 0 1.020217 0.763810 1.401844 13 1 0 1.887422 1.151928 1.993224 14 1 0 0.084035 1.156567 1.875863 15 6 0 -1.414318 1.143740 -0.208660 16 6 0 -0.089403 0.774004 -0.833484 17 6 0 -0.090374 -0.775075 -0.832055 18 6 0 -1.416696 -1.141996 -0.208488 19 8 0 -2.150211 0.001670 0.121894 20 1 0 -0.055470 1.179765 -1.878032 21 1 0 -0.056100 -1.182744 -1.875859 22 8 0 -1.957292 -2.207184 0.038477 23 8 0 -1.954689 2.210072 0.033785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504444 0.000000 3 C 2.393455 2.578461 0.000000 4 C 1.343803 2.393342 1.504484 0.000000 5 H 3.358045 3.696384 1.118237 2.192520 0.000000 6 H 2.174883 3.445351 2.255348 1.092919 2.476953 7 H 1.092910 2.255314 3.445463 2.174924 4.336132 8 H 2.192342 1.118233 3.696377 3.357864 4.814027 9 C 2.448919 1.534561 2.507434 2.836730 3.488297 10 H 2.732335 2.174500 3.265654 3.249655 4.168896 11 H 3.428488 2.179073 3.270616 3.854234 4.185519 12 C 2.836668 2.507546 1.534520 2.448951 2.196819 13 H 3.249403 3.265661 2.174531 2.732389 2.509409 14 H 3.854269 3.270844 2.179016 3.428513 2.532086 15 C 4.196189 3.515705 2.544046 3.812927 2.862525 16 C 2.834889 2.520781 1.536806 2.440267 2.193702 17 C 2.439729 1.536192 2.521071 2.834414 3.502768 18 C 3.812856 2.543943 3.517243 4.196597 4.382092 19 O 4.607824 3.516596 3.517691 4.608150 4.086926 20 H 3.267362 3.297720 2.187126 2.738544 2.508928 21 H 2.737268 2.186520 3.297380 3.265900 4.203017 22 O 4.615722 3.208977 4.657736 5.219539 5.563015 23 O 5.220061 4.657131 3.210357 4.616914 3.111922 6 7 8 9 10 6 H 0.000000 7 H 2.631147 0.000000 8 H 4.335923 2.476722 0.000000 9 C 3.845234 3.282103 2.196805 0.000000 10 H 4.109028 3.290137 2.509155 1.119111 0.000000 11 H 4.894073 4.228572 2.532243 1.120434 1.807213 12 C 3.282137 3.845114 3.488344 1.525209 2.182544 13 H 3.290225 4.108657 4.168755 2.182622 2.302150 14 H 4.228572 4.894048 4.185754 2.185066 2.928715 15 C 4.630114 5.239051 4.380443 3.485192 4.583113 16 C 3.277061 3.848991 3.502477 2.930691 3.950295 17 C 3.848480 3.276384 2.193122 2.495485 3.469681 18 C 5.239394 4.629551 2.861780 2.944978 3.969595 19 O 5.570245 5.569662 4.085346 3.502077 4.595430 20 H 3.300864 4.136904 4.203419 3.961074 4.919383 21 H 4.135198 3.299381 2.508583 3.476582 4.331071 22 O 6.285100 5.279583 3.109695 3.578832 4.439415 23 O 5.281325 6.285604 5.562079 4.420941 5.466368 11 12 13 14 15 11 H 0.000000 12 C 2.185100 0.000000 13 H 2.928895 1.119112 0.000000 14 H 2.307361 1.120441 1.807207 0.000000 15 C 3.443381 2.943642 3.968607 2.567190 0.000000 16 C 3.329868 2.495606 3.470006 2.741714 1.510797 17 C 2.741703 2.931191 3.950597 3.330837 2.413151 18 C 2.568751 3.487665 4.585501 3.446753 2.285737 19 O 3.064668 3.502961 4.596460 3.066276 1.398259 20 H 4.422742 3.476738 4.331539 3.756558 2.152805 21 H 3.756864 3.961170 4.919123 4.423509 3.168097 22 O 2.942155 4.421665 5.466854 4.342559 3.403613 23 O 4.340783 3.579570 4.440820 2.942706 1.219773 16 17 18 19 20 16 C 0.000000 17 C 1.549080 0.000000 18 C 2.413169 1.510826 0.000000 19 O 2.399203 2.399224 1.398273 0.000000 20 H 1.121104 2.217360 3.167158 3.126588 0.000000 21 H 2.217322 1.121114 2.152442 3.127164 2.362510 22 O 3.624473 2.508813 1.219779 2.218830 4.331438 23 O 2.508732 3.624424 3.403600 2.218791 2.885067 21 22 23 21 H 0.000000 22 O 2.885947 0.000000 23 O 4.331580 4.417259 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 2.342858 -0.672704 -0.660348 2 6 0 1.122108 -1.289209 -0.033418 3 6 0 1.123291 1.289251 -0.034239 4 6 0 2.343339 0.671099 -0.661009 5 1 0 1.152611 2.407021 -0.047915 6 1 0 3.135165 1.314257 -1.053223 7 1 0 3.134142 -1.316889 -1.051943 8 1 0 1.150640 -2.407005 -0.046199 9 6 0 1.029658 -0.762015 1.404775 10 1 0 1.898766 -1.150773 1.992931 11 1 0 0.094872 -1.152409 1.883463 12 6 0 1.030576 0.763193 1.404308 13 1 0 1.900198 1.151376 1.992086 14 1 0 0.096297 1.154952 1.882884 15 6 0 -1.411459 1.142901 -0.194853 16 6 0 -0.089147 0.774540 -0.825971 17 6 0 -0.089121 -0.774540 -0.825835 18 6 0 -1.412374 -1.142835 -0.196585 19 8 0 -2.145119 0.000082 0.138069 20 1 0 -0.060198 1.181194 -1.870321 21 1 0 -0.059306 -1.181316 -1.870124 22 8 0 -1.951166 -2.208576 0.051930 23 8 0 -1.951410 2.208682 0.050926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966707 0.9027953 0.6741439 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 475.3657507311 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) = -0.159903268933 A.U. after 11 cycles Convg = 0.5954D-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 -0.000153000 -0.000226068 -0.000151313 2 6 0.000170460 -0.000277474 -0.000262652 3 6 -0.000048122 0.000120219 -0.000498465 4 6 -0.000175206 0.000280310 -0.000106261 5 1 -0.000155301 -0.000068807 -0.000158794 6 1 0.000056908 0.000142281 -0.000093616 7 1 0.000063315 -0.000140367 -0.000094045 8 1 -0.000149656 0.000032087 -0.000136195 9 6 -0.000151716 0.000013787 0.000346915 10 1 0.000051395 -0.000061159 0.000056107 11 1 -0.000146586 -0.000030177 0.000074029 12 6 -0.000175326 -0.000021618 0.000328031 13 1 0.000052078 0.000054016 0.000051411 14 1 -0.000142351 0.000033103 0.000084136 15 6 0.000026519 0.000039689 -0.000329528 16 6 0.000654207 0.000267641 0.000255037 17 6 0.000213943 -0.000156310 -0.000175723 18 6 0.000312854 -0.000025341 0.000356358 19 8 -0.000323112 -0.000018337 0.000000694 20 1 0.000115491 0.000014711 0.000127724 21 1 0.000145139 0.000002498 0.000075790 22 8 -0.000168271 -0.000209514 0.000003188 23 8 -0.000073661 0.000234829 0.000247173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654207 RMS 0.000191599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000663204 RMS 0.000126113 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 2 3 4 5 6 DE= -1.24D-04 DEPred=-1.30D-04 R= 9.58D-01 SS= 1.41D+00 RLast= 4.44D-02 DXNew= 1.2526D+00 1.3313D-01 Trust test= 9.58D-01 RLast= 4.44D-02 DXMaxT set to 7.45D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00535 0.00730 0.00834 0.00936 0.01128 Eigenvalues --- 0.01449 0.01868 0.02112 0.02168 0.02833 Eigenvalues --- 0.03209 0.03649 0.04165 0.04283 0.04449 Eigenvalues --- 0.04763 0.04954 0.05101 0.05189 0.05421 Eigenvalues --- 0.05713 0.06330 0.07697 0.07925 0.07942 Eigenvalues --- 0.07954 0.08256 0.08634 0.09232 0.10951 Eigenvalues --- 0.11994 0.15852 0.15878 0.16005 0.19193 Eigenvalues --- 0.21679 0.24829 0.24896 0.25117 0.25711 Eigenvalues --- 0.27711 0.28437 0.29342 0.30378 0.30627 Eigenvalues --- 0.31054 0.31370 0.31446 0.31479 0.31728 Eigenvalues --- 0.32262 0.32476 0.32494 0.33302 0.34248 Eigenvalues --- 0.34683 0.35039 0.42107 0.44231 0.45559 Eigenvalues --- 0.58209 0.95320 0.95810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.03392829D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86674 0.05973 0.07353 Iteration 1 RMS(Cart)= 0.00188904 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84299 0.00005 0.00055 -0.00068 -0.00012 2.84286 R2 2.53942 0.00044 0.00051 -0.00012 0.00039 2.53981 R3 2.06530 0.00016 0.00012 0.00022 0.00034 2.06564 R4 2.11315 -0.00003 0.00018 -0.00037 -0.00020 2.11296 R5 2.89990 0.00050 0.00050 0.00060 0.00109 2.90100 R6 2.90298 -0.00039 -0.00041 0.00012 -0.00029 2.90269 R7 2.84306 0.00000 0.00051 -0.00079 -0.00029 2.84277 R8 2.11316 -0.00007 0.00018 -0.00040 -0.00022 2.11294 R9 2.89982 0.00053 0.00054 0.00071 0.00125 2.90107 R10 2.90414 -0.00066 -0.00085 -0.00015 -0.00099 2.90315 R11 2.06532 0.00016 0.00012 0.00020 0.00032 2.06564 R12 2.11481 0.00009 0.00008 0.00011 0.00019 2.11500 R13 2.11731 0.00016 0.00022 0.00013 0.00035 2.11767 R14 2.88223 0.00024 0.00050 -0.00006 0.00044 2.88266 R15 2.11481 0.00009 0.00009 0.00008 0.00017 2.11498 R16 2.11733 0.00017 0.00022 0.00013 0.00035 2.11768 R17 2.85499 0.00018 0.00042 -0.00013 0.00030 2.85529 R18 2.64233 0.00023 0.00013 0.00027 0.00040 2.64272 R19 2.30504 0.00029 0.00005 0.00019 0.00024 2.30527 R20 2.92734 0.00023 -0.00006 0.00067 0.00062 2.92795 R21 2.11858 -0.00011 -0.00005 -0.00018 -0.00023 2.11835 R22 2.85505 0.00017 0.00037 -0.00009 0.00028 2.85533 R23 2.11860 -0.00007 -0.00006 -0.00012 -0.00018 2.11842 R24 2.64235 0.00021 0.00013 0.00025 0.00038 2.64274 R25 2.30505 0.00026 0.00004 0.00018 0.00022 2.30527 A1 1.99356 -0.00003 -0.00017 0.00040 0.00023 1.99379 A2 2.08893 -0.00004 0.00023 -0.00071 -0.00047 2.08846 A3 2.20060 0.00007 -0.00006 0.00032 0.00026 2.20086 A4 1.96510 0.00002 -0.00005 0.00074 0.00068 1.96578 A5 1.87408 0.00025 -0.00022 0.00212 0.00191 1.87598 A6 1.86245 -0.00019 -0.00009 -0.00091 -0.00101 1.86144 A7 1.93442 0.00002 -0.00006 0.00112 0.00106 1.93547 A8 1.92743 0.00001 -0.00008 -0.00130 -0.00138 1.92605 A9 1.89741 -0.00011 0.00052 -0.00185 -0.00132 1.89609 A10 1.96529 0.00000 -0.00016 0.00066 0.00049 1.96579 A11 1.87411 0.00022 -0.00028 0.00214 0.00187 1.87598 A12 1.86246 -0.00013 -0.00003 -0.00135 -0.00138 1.86107 A13 1.93448 0.00004 -0.00010 0.00120 0.00110 1.93558 A14 1.92748 -0.00005 -0.00006 -0.00137 -0.00143 1.92605 A15 1.89703 -0.00008 0.00066 -0.00137 -0.00071 1.89632 A16 1.99366 -0.00001 -0.00018 0.00025 0.00006 1.99373 A17 2.20051 0.00007 -0.00004 0.00042 0.00038 2.20089 A18 2.08892 -0.00006 0.00023 -0.00065 -0.00042 2.08850 A19 1.90331 0.00001 0.00014 0.00002 0.00016 1.90347 A20 1.90812 0.00004 0.00037 -0.00059 -0.00022 1.90790 A21 1.92114 -0.00006 -0.00016 0.00004 -0.00012 1.92102 A22 1.87796 -0.00001 -0.00035 0.00045 0.00011 1.87807 A23 1.92525 0.00004 -0.00004 0.00054 0.00050 1.92574 A24 1.92737 -0.00001 0.00005 -0.00046 -0.00042 1.92695 A25 1.92105 -0.00003 -0.00015 0.00017 0.00002 1.92108 A26 1.90340 0.00001 0.00016 -0.00023 -0.00006 1.90334 A27 1.90809 0.00002 0.00037 -0.00041 -0.00004 1.90805 A28 1.92535 0.00002 -0.00005 0.00034 0.00029 1.92564 A29 1.92732 0.00000 0.00004 -0.00033 -0.00029 1.92702 A30 1.87794 -0.00001 -0.00037 0.00045 0.00008 1.87802 A31 1.93844 0.00001 0.00000 -0.00004 -0.00004 1.93840 A32 2.32492 0.00004 0.00002 0.00020 0.00020 2.32512 A33 2.01961 -0.00005 -0.00001 -0.00001 -0.00003 2.01958 A34 1.97538 -0.00004 0.00017 -0.00004 0.00012 1.97550 A35 1.91226 0.00010 0.00013 0.00011 0.00024 1.91249 A36 1.91564 -0.00009 -0.00025 -0.00073 -0.00098 1.91466 A37 1.81708 -0.00001 0.00000 0.00001 0.00001 1.81709 A38 1.90001 0.00004 0.00002 0.00017 0.00019 1.90020 A39 1.94208 0.00001 -0.00006 0.00056 0.00050 1.94257 A40 1.91249 0.00007 0.00005 0.00000 0.00005 1.91255 A41 1.97584 -0.00011 0.00003 -0.00101 -0.00098 1.97486 A42 1.91554 -0.00007 -0.00029 -0.00050 -0.00078 1.91476 A43 1.81707 0.00002 0.00002 -0.00006 -0.00004 1.81703 A44 1.94201 0.00000 0.00000 0.00048 0.00048 1.94249 A45 1.89948 0.00010 0.00020 0.00115 0.00135 1.90083 A46 1.93842 0.00000 0.00001 -0.00002 -0.00001 1.93841 A47 2.32501 0.00004 0.00001 0.00007 0.00008 2.32509 A48 2.01964 -0.00004 -0.00003 -0.00012 -0.00016 2.01948 A49 1.91358 -0.00002 -0.00001 0.00003 0.00003 1.91361 D1 -3.14028 -0.00011 -0.00013 -0.00112 -0.00126 -3.14154 D2 -1.00633 0.00010 -0.00039 0.00221 0.00182 -1.00451 D3 1.02558 0.00000 0.00006 0.00066 0.00072 1.02630 D4 -0.01223 -0.00009 0.00009 -0.00042 -0.00033 -0.01256 D5 2.12171 0.00012 -0.00017 0.00292 0.00275 2.12446 D6 -2.12956 0.00002 0.00029 0.00137 0.00165 -2.12790 D7 0.00038 -0.00002 -0.00015 -0.00060 -0.00074 -0.00037 D8 3.12698 0.00001 0.00028 0.00091 0.00120 3.12817 D9 -3.12665 -0.00004 -0.00039 -0.00135 -0.00174 -3.12839 D10 -0.00006 -0.00001 0.00004 0.00016 0.00020 0.00015 D11 -1.15268 -0.00012 0.00052 -0.00228 -0.00176 -1.15444 D12 3.08160 -0.00013 0.00064 -0.00250 -0.00185 3.07975 D13 0.96161 -0.00011 0.00045 -0.00157 -0.00112 0.96049 D14 1.00022 0.00008 0.00027 0.00074 0.00101 1.00123 D15 -1.04869 0.00007 0.00040 0.00052 0.00092 -1.04777 D16 3.11451 0.00009 0.00020 0.00145 0.00165 3.11616 D17 3.12174 0.00003 0.00047 -0.00138 -0.00091 3.12083 D18 1.07283 0.00002 0.00060 -0.00160 -0.00100 1.07184 D19 -1.04716 0.00004 0.00041 -0.00068 -0.00027 -1.04742 D20 -0.97532 -0.00007 -0.00006 0.00091 0.00084 -0.97447 D21 -2.99506 -0.00007 -0.00014 0.00160 0.00145 -2.99361 D22 1.16210 -0.00008 -0.00021 0.00118 0.00097 1.16307 D23 -3.11641 0.00003 0.00011 0.00137 0.00147 -3.11493 D24 1.14703 0.00002 0.00003 0.00205 0.00208 1.14912 D25 -0.97899 0.00002 -0.00004 0.00164 0.00160 -0.97739 D26 1.04099 0.00007 -0.00011 0.00200 0.00189 1.04288 D27 -0.97875 0.00006 -0.00018 0.00268 0.00250 -0.97625 D28 -3.10477 0.00006 -0.00025 0.00227 0.00201 -3.10276 D29 3.14010 0.00011 0.00017 0.00180 0.00197 -3.14111 D30 0.01245 0.00008 -0.00022 0.00039 0.00016 0.01262 D31 1.00592 -0.00009 0.00059 -0.00160 -0.00101 1.00491 D32 -2.12172 -0.00012 0.00019 -0.00302 -0.00282 -2.12455 D33 -1.02557 -0.00004 -0.00002 -0.00040 -0.00042 -1.02599 D34 2.12997 -0.00007 -0.00042 -0.00182 -0.00223 2.12773 D35 -0.96185 0.00009 -0.00051 0.00220 0.00169 -0.96016 D36 1.15258 0.00010 -0.00056 0.00259 0.00203 1.15460 D37 -3.08169 0.00010 -0.00070 0.00276 0.00206 -3.07963 D38 -3.11505 -0.00008 -0.00007 -0.00078 -0.00085 -3.11590 D39 -1.00063 -0.00007 -0.00012 -0.00040 -0.00052 -1.00115 D40 1.04829 -0.00007 -0.00026 -0.00022 -0.00048 1.04781 D41 1.04676 0.00001 -0.00036 0.00105 0.00069 1.04745 D42 -3.12200 0.00002 -0.00041 0.00144 0.00102 -3.12098 D43 -1.07309 0.00002 -0.00055 0.00161 0.00106 -1.07202 D44 2.99338 0.00011 0.00052 0.00154 0.00207 2.99545 D45 0.97406 0.00008 0.00034 0.00148 0.00182 0.97589 D46 -1.16335 0.00006 0.00049 0.00120 0.00169 -1.16166 D47 -1.14843 0.00000 0.00027 0.00067 0.00095 -1.14749 D48 3.11543 -0.00003 0.00009 0.00062 0.00071 3.11614 D49 0.97802 -0.00005 0.00024 0.00033 0.00057 0.97859 D50 0.97721 -0.00004 0.00054 0.00042 0.00095 0.97817 D51 -1.04211 -0.00006 0.00035 0.00036 0.00071 -1.04140 D52 3.10367 -0.00008 0.00050 0.00007 0.00057 3.10424 D53 0.00026 0.00001 0.00000 -0.00058 -0.00058 -0.00032 D54 -2.10098 0.00001 -0.00007 -0.00063 -0.00070 -2.10168 D55 2.10859 0.00001 0.00039 -0.00119 -0.00080 2.10779 D56 2.10137 0.00000 0.00004 -0.00019 -0.00014 2.10123 D57 0.00013 0.00000 -0.00003 -0.00023 -0.00026 -0.00013 D58 -2.07348 0.00001 0.00043 -0.00080 -0.00036 -2.07384 D59 -2.10821 0.00001 -0.00038 0.00043 0.00004 -2.10817 D60 2.07374 0.00000 -0.00046 0.00038 -0.00008 2.07366 D61 0.00012 0.00001 0.00001 -0.00018 -0.00018 -0.00005 D62 -2.08718 -0.00005 0.00080 0.00011 0.00091 -2.08626 D63 -0.01201 0.00004 0.00105 0.00022 0.00127 -0.01075 D64 2.06082 0.00007 0.00099 0.00096 0.00195 2.06276 D65 1.07845 -0.00016 0.00015 -0.00824 -0.00810 1.07036 D66 -3.12957 -0.00006 0.00039 -0.00813 -0.00774 -3.13731 D67 -1.05674 -0.00004 0.00033 -0.00740 -0.00707 -1.06380 D68 0.01859 0.00001 -0.00136 0.00282 0.00146 0.02005 D69 3.14074 0.00009 -0.00082 0.00958 0.00875 -3.13370 D70 0.00081 0.00000 -0.00018 -0.00163 -0.00181 -0.00100 D71 2.11922 -0.00008 -0.00010 -0.00286 -0.00296 2.11626 D72 -2.12077 0.00005 0.00015 -0.00132 -0.00117 -2.12194 D73 -2.11694 0.00001 -0.00044 -0.00164 -0.00208 -2.11902 D74 0.00147 -0.00007 -0.00036 -0.00287 -0.00323 -0.00176 D75 2.04466 0.00006 -0.00011 -0.00133 -0.00144 2.04322 D76 2.12239 -0.00004 -0.00044 -0.00211 -0.00255 2.11984 D77 -2.04238 -0.00012 -0.00036 -0.00334 -0.00371 -2.04608 D78 0.00081 0.00001 -0.00012 -0.00180 -0.00192 -0.00110 D79 2.08514 0.00012 -0.00032 0.00420 0.00388 2.08902 D80 -1.07382 0.00001 -0.00116 -0.00100 -0.00217 -1.07598 D81 0.00946 0.00008 -0.00042 0.00477 0.00436 0.01381 D82 3.13368 -0.00002 -0.00126 -0.00043 -0.00169 3.13199 D83 -2.06305 0.00002 -0.00053 0.00371 0.00318 -2.05987 D84 1.06118 -0.00008 -0.00137 -0.00150 -0.00286 1.05831 D85 -0.01755 -0.00006 0.00110 -0.00484 -0.00374 -0.02129 D86 3.13809 0.00003 0.00178 -0.00063 0.00115 3.13924 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.007135 0.001800 NO RMS Displacement 0.001889 0.001200 NO Predicted change in Energy=-7.259719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340881 -0.674289 -0.657141 2 6 0 1.118118 -1.290285 -0.033799 3 6 0 1.120075 1.288692 -0.036354 4 6 0 2.342018 0.669719 -0.658237 5 1 0 1.148634 2.406342 -0.051879 6 1 0 3.134779 1.312798 -1.049162 7 1 0 3.132628 -1.319319 -1.046907 8 1 0 1.145105 -2.408009 -0.047056 9 6 0 1.017521 -0.762063 1.404088 10 1 0 1.882975 -1.150944 1.997719 11 1 0 0.079470 -1.151778 1.877347 12 6 0 1.018406 0.763376 1.402562 13 1 0 1.884258 1.152331 1.995542 14 1 0 0.080801 1.155200 1.874981 15 6 0 -1.413663 1.144523 -0.210992 16 6 0 -0.087884 0.773888 -0.833828 17 6 0 -0.089410 -0.775515 -0.831484 18 6 0 -1.414852 -1.141564 -0.205180 19 8 0 -2.149803 0.002702 0.120758 20 1 0 -0.051878 1.179495 -1.878237 21 1 0 -0.055354 -1.184280 -1.874764 22 8 0 -1.956184 -2.206431 0.042134 23 8 0 -1.951283 2.211251 0.036409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504379 0.000000 3 C 2.393541 2.578979 0.000000 4 C 1.344009 2.393631 1.504331 0.000000 5 H 3.358285 3.696797 1.118122 2.192645 0.000000 6 H 2.175424 3.445856 2.255082 1.093089 2.476930 7 H 1.093089 2.255101 3.445767 2.175408 4.336687 8 H 2.192686 1.118129 3.696802 3.358356 4.814355 9 C 2.451050 1.535141 2.508184 2.838570 3.489387 10 H 2.735902 2.175199 3.266695 3.252636 4.170659 11 H 3.430103 2.179554 3.271240 3.855666 4.186316 12 C 2.838696 2.508106 1.535179 2.451043 2.198112 13 H 3.252964 3.266737 2.175126 2.735873 2.511099 14 H 3.855727 3.271064 2.179704 3.430158 2.533459 15 C 4.195680 3.517044 2.543838 3.811904 2.860572 16 C 2.833255 2.520971 1.536279 2.438464 2.192106 17 C 2.438639 1.536038 2.521119 2.833825 3.502107 18 C 3.811581 2.543114 3.515751 4.195246 4.379795 19 O 4.607569 3.517813 3.517181 4.607408 4.084970 20 H 3.263876 3.297067 2.185848 2.734778 2.506385 21 H 2.735807 2.185732 3.298026 3.265677 4.202982 22 O 4.615324 3.208804 4.656761 5.218937 5.561152 23 O 5.218240 4.656920 3.207749 4.614249 3.107305 6 7 8 9 10 6 H 0.000000 7 H 2.632119 0.000000 8 H 4.336753 2.476932 0.000000 9 C 3.847891 3.285054 2.198006 0.000000 10 H 4.113457 3.295410 2.511129 1.119212 0.000000 11 H 4.896275 4.230969 2.533184 1.120621 1.807517 12 C 3.285096 3.848045 3.489287 1.525440 2.183189 13 H 3.295418 4.113876 4.170681 2.183108 2.303277 14 H 4.231103 4.896357 4.186099 2.185196 2.929368 15 C 4.628085 5.238133 4.381171 3.486289 4.584255 16 C 3.274500 3.846897 3.501962 2.930757 3.950560 17 C 3.847575 3.274700 2.191892 2.494646 3.469242 18 C 5.237876 4.628140 2.860467 2.941123 3.965919 19 O 5.568831 5.569135 4.086088 3.501963 4.595343 20 H 3.295439 4.132343 4.201926 3.960671 4.919109 21 H 4.134485 3.296485 2.505820 3.475658 4.330630 22 O 6.284410 5.279109 3.109113 3.575478 4.435934 23 O 5.277662 6.283681 5.561668 4.418704 5.463756 11 12 13 14 15 11 H 0.000000 12 C 2.185140 0.000000 13 H 2.929189 1.119201 0.000000 14 H 2.306980 1.120628 1.807484 0.000000 15 C 3.444359 2.943432 3.968014 2.566090 0.000000 16 C 3.329665 2.495081 3.469568 2.740711 1.510955 17 C 2.740048 2.930257 3.950195 3.328902 2.413546 18 C 2.563206 3.483443 4.581404 3.440810 2.286095 19 O 3.063999 3.501313 4.594574 3.062865 1.398469 20 H 4.422273 3.475961 4.330765 3.755640 2.152995 21 H 3.754674 3.960706 4.919463 4.421797 3.168038 22 O 2.936697 4.417998 5.463157 4.336957 3.404011 23 O 4.338546 3.575160 4.435188 2.936828 1.219898 16 17 18 19 20 16 C 0.000000 17 C 1.549406 0.000000 18 C 2.413504 1.510975 0.000000 19 O 2.399474 2.399502 1.398476 0.000000 20 H 1.120983 2.217919 3.169248 3.127637 0.000000 21 H 2.217888 1.121018 2.153503 3.126941 2.363780 22 O 3.624935 2.509098 1.219896 2.218995 4.333440 23 O 2.509100 3.624995 3.404041 2.219057 2.887582 21 22 23 21 H 0.000000 22 O 2.886598 0.000000 23 O 4.333216 4.417689 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 2.343176 -0.671269 -0.660359 2 6 0 1.123235 -1.289440 -0.033649 3 6 0 1.122601 1.289539 -0.032291 4 6 0 2.342964 0.672740 -0.659417 5 1 0 1.149987 2.407239 -0.046219 6 1 0 3.133697 1.317208 -1.052156 7 1 0 3.134189 -1.314910 -1.053893 8 1 0 1.151295 -2.407115 -0.048699 9 6 0 1.027181 -0.763501 1.405385 10 1 0 1.895111 -1.152410 1.995370 11 1 0 0.091195 -1.154877 1.881354 12 6 0 1.026532 0.761939 1.406174 13 1 0 1.894080 1.150867 1.996690 14 1 0 0.090207 1.152103 1.882489 15 6 0 -1.411591 1.143084 -0.198217 16 6 0 -0.087646 0.774728 -0.826285 17 6 0 -0.087612 -0.774677 -0.826290 18 6 0 -1.410471 -1.143010 -0.195875 19 8 0 -2.145413 0.000021 0.134390 20 1 0 -0.055729 1.181955 -1.870196 21 1 0 -0.056825 -1.181825 -1.870304 22 8 0 -1.949861 -2.208795 0.051726 23 8 0 -1.949404 2.208894 0.052698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961005 0.9033832 0.6744841 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 475.3846522034 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) = -0.159907786836 A.U. after 11 cycles Convg = 0.4054D-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 0.000004948 -0.000071745 0.000088447 2 6 0.000054385 0.000032247 -0.000011185 3 6 -0.000129457 -0.000061287 -0.000018930 4 6 -0.000004253 0.000042531 0.000036438 5 1 -0.000018305 0.000001647 0.000021086 6 1 0.000016306 0.000023368 -0.000025493 7 1 0.000013381 -0.000024690 -0.000029998 8 1 -0.000003464 -0.000007885 0.000013343 9 6 0.000079852 0.000024829 -0.000020026 10 1 -0.000023018 0.000013152 -0.000021651 11 1 -0.000016875 -0.000022261 0.000028310 12 6 0.000080110 -0.000000606 -0.000052869 13 1 -0.000015295 -0.000004032 -0.000013096 14 1 -0.000017607 0.000015786 -0.000002631 15 6 0.000248248 -0.000017709 0.000473600 16 6 -0.000055579 -0.000003589 -0.000132249 17 6 0.000024497 0.000066877 0.000090872 18 6 -0.000180447 0.000014399 -0.000398120 19 8 -0.000063473 0.000008996 -0.000061694 20 1 0.000048403 -0.000048531 -0.000005570 21 1 -0.000022683 0.000035153 0.000039343 22 8 0.000058812 0.000037857 0.000151098 23 8 -0.000078484 -0.000054508 -0.000149023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473600 RMS 0.000097216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104715 RMS 0.000033408 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 2 3 4 5 6 7 DE= -4.52D-06 DEPred=-7.26D-06 R= 6.22D-01 SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.2526D+00 6.9198D-02 Trust test= 6.22D-01 RLast= 2.31D-02 DXMaxT set to 7.45D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00551 0.00735 0.00789 0.01034 0.01324 Eigenvalues --- 0.01441 0.01870 0.02114 0.02192 0.02858 Eigenvalues --- 0.03276 0.03657 0.04042 0.04390 0.04469 Eigenvalues --- 0.04742 0.04995 0.05102 0.05184 0.05383 Eigenvalues --- 0.05740 0.06329 0.07727 0.07920 0.07941 Eigenvalues --- 0.07954 0.08390 0.08669 0.09236 0.10972 Eigenvalues --- 0.12037 0.15756 0.15920 0.16007 0.19201 Eigenvalues --- 0.21643 0.24878 0.24963 0.25147 0.25843 Eigenvalues --- 0.27760 0.28546 0.29428 0.30377 0.30582 Eigenvalues --- 0.31127 0.31370 0.31424 0.31482 0.31785 Eigenvalues --- 0.32231 0.32486 0.32496 0.33243 0.34249 Eigenvalues --- 0.34477 0.34917 0.41955 0.44231 0.45386 Eigenvalues --- 0.58473 0.95318 0.95838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.49533913D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72560 0.26116 0.00511 0.00814 Iteration 1 RMS(Cart)= 0.00093690 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84286 -0.00004 0.00009 -0.00019 -0.00009 2.84277 R2 2.53981 0.00004 -0.00005 0.00027 0.00022 2.54003 R3 2.06564 0.00003 -0.00008 0.00025 0.00017 2.06580 R4 2.11296 0.00001 0.00007 -0.00012 -0.00004 2.11291 R5 2.90100 -0.00002 -0.00025 0.00060 0.00035 2.90134 R6 2.90269 0.00010 0.00001 -0.00002 -0.00001 2.90268 R7 2.84277 0.00000 0.00013 -0.00009 0.00004 2.84281 R8 2.11294 0.00000 0.00008 -0.00013 -0.00005 2.11290 R9 2.90107 -0.00007 -0.00029 0.00048 0.00019 2.90126 R10 2.90315 -0.00008 0.00021 -0.00066 -0.00044 2.90270 R11 2.06564 0.00003 -0.00007 0.00023 0.00016 2.06580 R12 2.11500 -0.00003 -0.00004 0.00002 -0.00002 2.11498 R13 2.11767 0.00003 -0.00007 0.00024 0.00016 2.11783 R14 2.88266 -0.00001 -0.00007 0.00013 0.00007 2.88273 R15 2.11498 -0.00002 -0.00004 0.00004 0.00000 2.11499 R16 2.11768 0.00002 -0.00007 0.00020 0.00013 2.11781 R17 2.85529 0.00000 -0.00004 0.00014 0.00011 2.85540 R18 2.64272 -0.00004 -0.00009 0.00016 0.00006 2.64279 R19 2.30527 -0.00004 -0.00006 0.00009 0.00003 2.30531 R20 2.92795 -0.00007 -0.00018 0.00015 -0.00002 2.92793 R21 2.11835 -0.00001 0.00006 -0.00011 -0.00005 2.11830 R22 2.85533 0.00002 -0.00004 0.00012 0.00008 2.85541 R23 2.11842 -0.00005 0.00004 -0.00019 -0.00014 2.11827 R24 2.64274 -0.00004 -0.00009 0.00014 0.00005 2.64279 R25 2.30527 -0.00003 -0.00006 0.00010 0.00004 2.30531 A1 1.99379 -0.00002 -0.00008 0.00002 -0.00006 1.99373 A2 2.08846 0.00000 0.00015 -0.00027 -0.00012 2.08834 A3 2.20086 0.00001 -0.00008 0.00027 0.00019 2.20105 A4 1.96578 -0.00001 -0.00019 0.00037 0.00017 1.96595 A5 1.87598 -0.00002 -0.00055 0.00080 0.00026 1.87624 A6 1.86144 0.00002 0.00027 -0.00076 -0.00049 1.86095 A7 1.93547 0.00000 -0.00030 0.00052 0.00023 1.93570 A8 1.92605 0.00001 0.00037 -0.00069 -0.00032 1.92573 A9 1.89609 0.00001 0.00042 -0.00029 0.00014 1.89622 A10 1.96579 0.00000 -0.00015 0.00037 0.00023 1.96601 A11 1.87598 -0.00002 -0.00054 0.00085 0.00031 1.87629 A12 1.86107 0.00001 0.00037 -0.00035 0.00002 1.86109 A13 1.93558 -0.00001 -0.00031 0.00040 0.00009 1.93567 A14 1.92605 -0.00001 0.00038 -0.00075 -0.00036 1.92569 A15 1.89632 0.00003 0.00026 -0.00054 -0.00029 1.89603 A16 1.99373 -0.00001 -0.00004 0.00007 0.00003 1.99376 A17 2.20089 0.00001 -0.00011 0.00025 0.00014 2.20103 A18 2.08850 0.00000 0.00014 -0.00031 -0.00017 2.08833 A19 1.90347 0.00000 -0.00003 -0.00009 -0.00011 1.90336 A20 1.90790 0.00001 0.00010 -0.00005 0.00005 1.90795 A21 1.92102 -0.00001 0.00002 0.00000 0.00001 1.92104 A22 1.87807 -0.00001 -0.00007 0.00007 0.00000 1.87807 A23 1.92574 0.00002 -0.00014 0.00016 0.00002 1.92576 A24 1.92695 -0.00001 0.00012 -0.00009 0.00003 1.92698 A25 1.92108 0.00001 -0.00002 -0.00004 -0.00006 1.92102 A26 1.90334 0.00000 0.00003 -0.00001 0.00002 1.90336 A27 1.90805 -0.00001 0.00005 -0.00021 -0.00016 1.90789 A28 1.92564 0.00001 -0.00009 0.00025 0.00017 1.92581 A29 1.92702 0.00000 0.00008 -0.00014 -0.00005 1.92697 A30 1.87802 0.00000 -0.00006 0.00015 0.00009 1.87811 A31 1.93840 0.00004 0.00001 0.00005 0.00006 1.93846 A32 2.32512 0.00002 -0.00005 0.00012 0.00006 2.32518 A33 2.01958 -0.00006 0.00001 -0.00022 -0.00022 2.01936 A34 1.97550 -0.00004 -0.00002 -0.00031 -0.00032 1.97518 A35 1.91249 0.00004 -0.00006 0.00013 0.00008 1.91257 A36 1.91466 -0.00002 0.00024 -0.00039 -0.00015 1.91451 A37 1.81709 -0.00001 0.00000 -0.00005 -0.00006 1.81703 A38 1.90020 0.00005 -0.00005 0.00074 0.00070 1.90090 A39 1.94257 -0.00002 -0.00014 -0.00010 -0.00024 1.94234 A40 1.91255 -0.00003 -0.00001 0.00004 0.00003 1.91258 A41 1.97486 0.00007 0.00027 0.00041 0.00068 1.97554 A42 1.91476 0.00001 0.00018 -0.00043 -0.00025 1.91451 A43 1.81703 -0.00001 0.00001 0.00001 0.00002 1.81705 A44 1.94249 0.00001 -0.00013 -0.00006 -0.00019 1.94231 A45 1.90083 -0.00005 -0.00035 0.00006 -0.00029 1.90053 A46 1.93841 0.00003 0.00000 0.00004 0.00004 1.93845 A47 2.32509 0.00002 -0.00002 0.00017 0.00014 2.32523 A48 2.01948 -0.00005 0.00004 -0.00013 -0.00010 2.01938 A49 1.91361 -0.00004 -0.00001 -0.00011 -0.00012 1.91349 D1 -3.14154 -0.00001 0.00033 -0.00110 -0.00076 3.14089 D2 -1.00451 -0.00002 -0.00054 0.00036 -0.00019 -1.00470 D3 1.02630 -0.00002 -0.00019 0.00004 -0.00015 1.02616 D4 -0.01256 0.00001 0.00010 0.00027 0.00037 -0.01219 D5 2.12446 0.00000 -0.00077 0.00172 0.00095 2.12541 D6 -2.12790 0.00000 -0.00042 0.00140 0.00099 -2.12692 D7 -0.00037 0.00000 0.00019 0.00044 0.00063 0.00027 D8 3.12817 0.00002 -0.00029 0.00128 0.00098 3.12916 D9 -3.12839 -0.00002 0.00044 -0.00102 -0.00058 -3.12897 D10 0.00015 0.00000 -0.00005 -0.00018 -0.00023 -0.00008 D11 -1.15444 0.00002 0.00054 -0.00088 -0.00034 -1.15478 D12 3.07975 0.00002 0.00058 -0.00089 -0.00031 3.07944 D13 0.96049 0.00003 0.00036 -0.00074 -0.00039 0.96011 D14 1.00123 0.00000 -0.00025 0.00044 0.00019 1.00142 D15 -1.04777 0.00000 -0.00021 0.00044 0.00022 -1.04754 D16 3.11616 0.00001 -0.00043 0.00058 0.00014 3.11631 D17 3.12083 0.00001 0.00029 -0.00027 0.00002 3.12086 D18 1.07184 0.00001 0.00033 -0.00028 0.00006 1.07189 D19 -1.04742 0.00002 0.00011 -0.00013 -0.00002 -1.04744 D20 -0.97447 0.00000 -0.00024 -0.00100 -0.00124 -0.97571 D21 -2.99361 -0.00001 -0.00042 -0.00128 -0.00170 -2.99530 D22 1.16307 -0.00001 -0.00029 -0.00132 -0.00161 1.16146 D23 -3.11493 -0.00001 -0.00039 -0.00056 -0.00096 -3.11589 D24 1.14912 -0.00001 -0.00057 -0.00084 -0.00141 1.14771 D25 -0.97739 -0.00001 -0.00044 -0.00088 -0.00133 -0.97872 D26 1.04288 -0.00002 -0.00053 -0.00059 -0.00112 1.04176 D27 -0.97625 -0.00002 -0.00071 -0.00087 -0.00158 -0.97783 D28 -3.10276 -0.00002 -0.00058 -0.00092 -0.00150 -3.10425 D29 -3.14111 0.00000 -0.00052 0.00047 -0.00005 -3.14116 D30 0.01262 -0.00001 -0.00006 -0.00031 -0.00038 0.01224 D31 1.00491 0.00003 0.00034 -0.00086 -0.00053 1.00438 D32 -2.12455 0.00001 0.00079 -0.00164 -0.00085 -2.12540 D33 -1.02599 -0.00001 0.00012 -0.00047 -0.00035 -1.02635 D34 2.12773 -0.00002 0.00057 -0.00125 -0.00068 2.12705 D35 -0.96016 -0.00003 -0.00051 0.00044 -0.00007 -0.96023 D36 1.15460 -0.00001 -0.00061 0.00072 0.00011 1.15472 D37 -3.07963 -0.00002 -0.00063 0.00077 0.00014 -3.07949 D38 -3.11590 -0.00001 0.00022 -0.00084 -0.00062 -3.11652 D39 -1.00115 0.00000 0.00012 -0.00056 -0.00043 -1.00158 D40 1.04781 0.00000 0.00010 -0.00051 -0.00041 1.04740 D41 1.04745 -0.00001 -0.00023 0.00019 -0.00003 1.04742 D42 -3.12098 0.00000 -0.00033 0.00048 0.00015 -3.12083 D43 -1.07202 0.00000 -0.00035 0.00052 0.00017 -1.07185 D44 2.99545 0.00000 -0.00052 -0.00068 -0.00119 2.99426 D45 0.97589 0.00001 -0.00047 -0.00051 -0.00098 0.97491 D46 -1.16166 0.00002 -0.00041 -0.00022 -0.00063 -1.16229 D47 -1.14749 0.00000 -0.00024 -0.00089 -0.00112 -1.14861 D48 3.11614 0.00001 -0.00019 -0.00072 -0.00091 3.11523 D49 0.97859 0.00002 -0.00013 -0.00043 -0.00056 0.97803 D50 0.97817 0.00000 -0.00021 -0.00121 -0.00142 0.97675 D51 -1.04140 0.00001 -0.00016 -0.00105 -0.00121 -1.04260 D52 3.10424 0.00003 -0.00011 -0.00075 -0.00086 3.10338 D53 -0.00032 0.00001 0.00015 0.00031 0.00046 0.00014 D54 -2.10168 0.00000 0.00018 0.00018 0.00036 -2.10131 D55 2.10779 -0.00001 0.00026 -0.00007 0.00018 2.10798 D56 2.10123 0.00001 0.00004 0.00030 0.00034 2.10157 D57 -0.00013 0.00000 0.00006 0.00018 0.00024 0.00011 D58 -2.07384 -0.00001 0.00014 -0.00008 0.00006 -2.07378 D59 -2.10817 0.00001 -0.00006 0.00042 0.00037 -2.10780 D60 2.07366 0.00000 -0.00003 0.00030 0.00027 2.07393 D61 -0.00005 -0.00001 0.00004 0.00005 0.00009 0.00004 D62 -2.08626 -0.00010 -0.00016 -0.00360 -0.00376 -2.09003 D63 -0.01075 -0.00008 -0.00024 -0.00363 -0.00388 -0.01462 D64 2.06276 -0.00009 -0.00042 -0.00343 -0.00385 2.05891 D65 1.07036 0.00006 0.00224 0.00145 0.00369 1.07404 D66 -3.13731 0.00008 0.00216 0.00142 0.00358 -3.13373 D67 -1.06380 0.00008 0.00198 0.00162 0.00360 -1.06020 D68 0.02005 0.00005 -0.00054 0.00398 0.00344 0.02349 D69 -3.13370 -0.00008 -0.00249 -0.00010 -0.00259 -3.13628 D70 -0.00100 -0.00001 0.00048 0.00109 0.00156 0.00057 D71 2.11626 0.00005 0.00080 0.00159 0.00240 2.11866 D72 -2.12194 -0.00001 0.00034 0.00164 0.00197 -2.11997 D73 -2.11902 0.00002 0.00053 0.00141 0.00194 -2.11708 D74 -0.00176 0.00008 0.00086 0.00192 0.00277 0.00101 D75 2.04322 0.00003 0.00039 0.00196 0.00235 2.04557 D76 2.11984 -0.00002 0.00065 0.00061 0.00127 2.12111 D77 -2.04608 0.00004 0.00098 0.00112 0.00210 -2.04398 D78 -0.00110 -0.00002 0.00051 0.00117 0.00168 0.00058 D79 2.08902 -0.00007 -0.00110 0.00056 -0.00054 2.08848 D80 -1.07598 0.00005 0.00048 0.00441 0.00489 -1.07109 D81 0.01381 -0.00006 -0.00125 0.00030 -0.00095 0.01286 D82 3.13199 0.00006 0.00033 0.00415 0.00448 3.13647 D83 -2.05987 -0.00004 -0.00094 0.00033 -0.00060 -2.06047 D84 1.05831 0.00008 0.00065 0.00418 0.00483 1.06314 D85 -0.02129 0.00000 0.00115 -0.00263 -0.00148 -0.02277 D86 3.13924 -0.00009 -0.00013 -0.00575 -0.00588 3.13336 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004801 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-2.255386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340822 -0.674771 -0.656945 2 6 0 1.118019 -1.290292 -0.033332 3 6 0 1.120482 1.288752 -0.036423 4 6 0 2.342021 0.669351 -0.658727 5 1 0 1.148914 2.406372 -0.052391 6 1 0 3.134418 1.312369 -1.050725 7 1 0 3.132030 -1.320256 -1.047298 8 1 0 1.144366 -2.408008 -0.046599 9 6 0 1.017236 -0.761648 1.404584 10 1 0 1.882399 -1.150813 1.998429 11 1 0 0.078854 -1.150900 1.877772 12 6 0 1.018813 0.763826 1.402744 13 1 0 1.884833 1.152687 1.995542 14 1 0 0.081261 1.156143 1.875022 15 6 0 -1.412980 1.144047 -0.208451 16 6 0 -0.087786 0.774119 -0.833086 17 6 0 -0.088986 -0.775273 -0.831635 18 6 0 -1.415385 -1.142002 -0.207649 19 8 0 -2.150651 0.001913 0.118928 20 1 0 -0.052385 1.180077 -1.877349 21 1 0 -0.053614 -1.183206 -1.875115 22 8 0 -1.955312 -2.207096 0.041849 23 8 0 -1.952012 2.210447 0.037377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504329 0.000000 3 C 2.393679 2.579046 0.000000 4 C 1.344124 2.393637 1.504352 0.000000 5 H 3.358507 3.696842 1.118096 2.192804 0.000000 6 H 2.175679 3.445982 2.255061 1.093173 2.477042 7 H 1.093177 2.255053 3.446028 2.175692 4.337089 8 H 2.192747 1.118105 3.696850 3.358454 4.814385 9 C 2.451393 1.535325 2.508246 2.839025 3.489479 10 H 2.736380 2.175266 3.266897 3.253417 4.171023 11 H 3.430450 2.179819 3.271242 3.856042 4.186256 12 C 2.838941 2.508297 1.535280 2.451421 2.198250 13 H 3.253185 3.266876 2.175230 2.736380 2.511440 14 H 3.855997 3.271349 2.179722 3.430435 2.533353 15 C 4.195268 3.516053 2.543415 3.811576 2.860265 16 C 2.833451 2.520985 1.536044 2.438306 2.191612 17 C 2.438152 1.536031 2.520986 2.833131 3.501783 18 C 3.811727 2.543719 3.516888 4.195541 4.380718 19 O 4.607950 3.518121 3.518579 4.608071 4.086307 20 H 3.264550 3.297418 2.185506 2.734787 2.505472 21 H 2.734185 2.185487 3.296948 3.263531 4.201603 22 O 4.614445 3.208044 4.656994 5.218412 5.561402 23 O 5.218715 4.656743 3.208612 4.615003 3.108406 6 7 8 9 10 6 H 0.000000 7 H 2.632628 0.000000 8 H 4.337024 2.476975 0.000000 9 C 3.848706 3.285744 2.198317 0.000000 10 H 4.114870 3.296473 2.511448 1.119200 0.000000 11 H 4.896963 4.231618 2.533543 1.120707 1.807577 12 C 3.285756 3.848608 3.489540 1.525476 2.183224 13 H 3.296468 4.114586 4.170993 2.183262 2.303504 14 H 4.231568 4.896906 4.186405 2.185242 2.929398 15 C 4.627805 5.237706 4.379876 3.484179 4.582164 16 C 3.274092 3.847012 3.501813 2.930328 3.950250 17 C 3.846632 3.273905 2.191634 2.494912 3.469387 18 C 5.237883 4.627717 2.860251 2.943061 3.967649 19 O 5.569321 5.569104 4.085615 3.503062 4.596389 20 H 3.294923 4.132934 4.202167 3.960488 4.919155 21 H 4.131714 3.294296 2.505746 3.475753 4.330535 22 O 6.283765 5.277668 3.107442 3.575250 4.435309 23 O 5.278473 6.284096 5.561001 4.418035 5.463195 11 12 13 14 15 11 H 0.000000 12 C 2.185257 0.000000 13 H 2.929495 1.119202 0.000000 14 H 2.307045 1.120697 1.807597 0.000000 15 C 3.441609 2.941790 3.966513 2.563935 0.000000 16 C 3.328996 2.494715 3.469247 2.740141 1.511011 17 C 2.740465 2.930612 3.950432 3.329466 2.413526 18 C 2.565504 3.485808 4.583785 3.443681 2.286050 19 O 3.064833 3.503454 4.596856 3.065542 1.398502 20 H 4.421720 3.475591 4.330455 3.754826 2.153540 21 H 3.755363 3.960479 4.918939 4.422022 3.168873 22 O 2.936664 4.418578 5.463678 4.338148 3.403959 23 O 4.337063 3.575295 4.435610 2.936443 1.219916 16 17 18 19 20 16 C 0.000000 17 C 1.549393 0.000000 18 C 2.413547 1.511020 0.000000 19 O 2.399593 2.399594 1.398502 0.000000 20 H 1.120955 2.217713 3.168235 3.126646 0.000000 21 H 2.217682 1.120943 2.153267 3.127024 2.363285 22 O 3.625025 2.509236 1.219917 2.218968 4.333289 23 O 2.509200 3.624993 3.403956 2.218948 2.887286 21 22 23 21 H 0.000000 22 O 2.887829 0.000000 23 O 4.333408 4.417547 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 2.342889 -0.672592 -0.659909 2 6 0 1.122794 -1.289574 -0.032447 3 6 0 1.123340 1.289472 -0.033248 4 6 0 2.343087 0.671531 -0.660497 5 1 0 1.150888 2.407127 -0.048323 6 1 0 3.133592 1.315485 -1.054773 7 1 0 3.133163 -1.317142 -1.053683 8 1 0 1.149920 -2.407258 -0.046805 9 6 0 1.026800 -0.762283 1.406293 10 1 0 1.894383 -1.151334 1.996672 11 1 0 0.090416 -1.152652 1.882510 12 6 0 1.027242 0.763192 1.405807 13 1 0 1.895103 1.152170 1.995829 14 1 0 0.091107 1.154393 1.881807 15 6 0 -1.410617 1.143039 -0.196283 16 6 0 -0.087408 0.774650 -0.826015 17 6 0 -0.087457 -0.774743 -0.825939 18 6 0 -1.411329 -1.143011 -0.197509 19 8 0 -2.146260 0.000067 0.132732 20 1 0 -0.056067 1.181562 -1.870036 21 1 0 -0.055541 -1.181723 -1.869903 22 8 0 -1.949567 -2.208727 0.052982 23 8 0 -1.949549 2.208820 0.052435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960685 0.9032873 0.6744500 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 475.3760960935 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) = -0.159908642940 A.U. after 11 cycles Convg = 0.2961D-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 0.000042363 0.000065584 0.000036122 2 6 -0.000050504 0.000077175 0.000122995 3 6 -0.000026572 -0.000096193 0.000068963 4 6 0.000042884 -0.000047978 0.000077627 5 1 0.000032405 0.000021952 0.000044414 6 1 -0.000010001 -0.000031421 0.000011188 7 1 -0.000010081 0.000034127 0.000014598 8 1 0.000022603 -0.000016661 0.000051225 9 6 0.000074299 -0.000006585 -0.000132108 10 1 -0.000023254 0.000014828 -0.000021318 11 1 0.000031563 -0.000001007 -0.000020574 12 6 0.000086621 -0.000008382 -0.000114096 13 1 -0.000025756 -0.000019810 -0.000017277 14 1 0.000029104 0.000003705 -0.000002283 15 6 -0.000160663 0.000015099 -0.000315284 16 6 -0.000055666 -0.000069191 0.000107897 17 6 -0.000172009 0.000066323 -0.000054985 18 6 0.000068211 -0.000007066 0.000153721 19 8 0.000077416 -0.000005210 0.000013129 20 1 -0.000043990 -0.000008508 -0.000005367 21 1 -0.000006066 0.000011656 -0.000029936 22 8 0.000004188 0.000072779 -0.000075942 23 8 0.000072907 -0.000065218 0.000087293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315284 RMS 0.000072419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000190885 RMS 0.000037566 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 2 3 4 5 6 7 8 DE= -8.56D-07 DEPred=-2.26D-06 R= 3.80D-01 Trust test= 3.80D-01 RLast= 1.68D-02 DXMaxT set to 7.45D-01 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00556 0.00718 0.00737 0.01040 0.01408 Eigenvalues --- 0.01771 0.01889 0.02132 0.02196 0.02847 Eigenvalues --- 0.03391 0.03926 0.03997 0.04397 0.04562 Eigenvalues --- 0.04752 0.05093 0.05156 0.05192 0.05453 Eigenvalues --- 0.05799 0.06323 0.07800 0.07922 0.07951 Eigenvalues --- 0.08093 0.08463 0.08736 0.09274 0.10983 Eigenvalues --- 0.12145 0.15827 0.15954 0.16013 0.19209 Eigenvalues --- 0.21682 0.24821 0.24919 0.25171 0.25792 Eigenvalues --- 0.27787 0.28612 0.29932 0.30392 0.30889 Eigenvalues --- 0.31121 0.31372 0.31383 0.31482 0.31841 Eigenvalues --- 0.32375 0.32487 0.32505 0.33833 0.34248 Eigenvalues --- 0.34783 0.35882 0.42693 0.44229 0.45138 Eigenvalues --- 0.59656 0.95324 0.96417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.86047333D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53530 0.34415 0.11494 0.00731 -0.00169 Iteration 1 RMS(Cart)= 0.00044539 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84277 0.00000 0.00006 -0.00001 0.00005 2.84282 R2 2.54003 -0.00012 -0.00014 0.00006 -0.00009 2.53994 R3 2.06580 -0.00003 -0.00012 0.00006 -0.00006 2.06574 R4 2.11291 0.00002 0.00004 0.00000 0.00004 2.11296 R5 2.90134 -0.00019 -0.00030 -0.00011 -0.00041 2.90094 R6 2.90268 0.00011 0.00019 -0.00005 0.00014 2.90281 R7 2.84281 -0.00003 0.00003 -0.00003 0.00000 2.84282 R8 2.11290 0.00002 0.00006 0.00000 0.00006 2.11295 R9 2.90126 -0.00015 -0.00023 -0.00010 -0.00032 2.90094 R10 2.90270 0.00013 0.00016 -0.00006 0.00010 2.90281 R11 2.06580 -0.00003 -0.00011 0.00006 -0.00005 2.06574 R12 2.11498 -0.00003 -0.00001 -0.00006 -0.00007 2.11491 R13 2.11783 -0.00003 -0.00012 0.00005 -0.00007 2.11776 R14 2.88273 -0.00007 -0.00008 -0.00008 -0.00016 2.88257 R15 2.11499 -0.00004 -0.00002 -0.00005 -0.00007 2.11492 R16 2.11781 -0.00002 -0.00010 0.00005 -0.00005 2.11776 R17 2.85540 -0.00005 -0.00007 -0.00002 -0.00009 2.85531 R18 2.64279 -0.00006 -0.00008 -0.00001 -0.00009 2.64269 R19 2.30531 -0.00007 -0.00004 -0.00001 -0.00006 2.30525 R20 2.92793 -0.00007 -0.00006 -0.00015 -0.00021 2.92772 R21 2.11830 0.00000 0.00006 -0.00005 0.00001 2.11831 R22 2.85541 -0.00007 -0.00008 -0.00003 -0.00011 2.85530 R23 2.11827 0.00002 0.00008 -0.00005 0.00004 2.11831 R24 2.64279 -0.00006 -0.00007 -0.00002 -0.00009 2.64270 R25 2.30531 -0.00008 -0.00005 -0.00001 -0.00006 2.30525 A1 1.99373 0.00000 0.00000 -0.00004 -0.00004 1.99370 A2 2.08834 0.00002 0.00011 -0.00001 0.00011 2.08845 A3 2.20105 -0.00002 -0.00012 0.00004 -0.00007 2.20097 A4 1.96595 0.00000 -0.00015 0.00011 -0.00004 1.96591 A5 1.87624 -0.00007 -0.00035 -0.00011 -0.00046 1.87578 A6 1.86095 0.00004 0.00033 0.00002 0.00035 1.86130 A7 1.93570 -0.00002 -0.00022 -0.00009 -0.00031 1.93539 A8 1.92573 0.00000 0.00032 -0.00006 0.00026 1.92599 A9 1.89622 0.00004 0.00007 0.00014 0.00021 1.89644 A10 1.96601 0.00000 -0.00019 0.00009 -0.00010 1.96591 A11 1.87629 -0.00007 -0.00040 -0.00012 -0.00051 1.87578 A12 1.86109 0.00005 0.00019 0.00003 0.00022 1.86131 A13 1.93567 -0.00001 -0.00020 -0.00008 -0.00029 1.93539 A14 1.92569 0.00000 0.00035 -0.00006 0.00030 1.92599 A15 1.89603 0.00003 0.00026 0.00015 0.00040 1.89644 A16 1.99376 0.00000 -0.00002 -0.00005 -0.00007 1.99369 A17 2.20103 -0.00002 -0.00011 0.00006 -0.00005 2.20098 A18 2.08833 0.00002 0.00013 0.00000 0.00012 2.08845 A19 1.90336 -0.00001 0.00003 -0.00005 -0.00002 1.90334 A20 1.90795 -0.00001 0.00001 -0.00002 -0.00001 1.90794 A21 1.92104 0.00002 0.00001 0.00000 0.00000 1.92104 A22 1.87807 0.00000 -0.00001 -0.00001 -0.00002 1.87805 A23 1.92576 0.00000 -0.00007 0.00001 -0.00006 1.92571 A24 1.92698 0.00000 0.00004 0.00006 0.00010 1.92708 A25 1.92102 0.00001 0.00003 -0.00001 0.00002 1.92104 A26 1.90336 0.00000 0.00000 -0.00003 -0.00003 1.90333 A27 1.90789 0.00000 0.00008 -0.00002 0.00006 1.90794 A28 1.92581 0.00000 -0.00012 0.00001 -0.00011 1.92570 A29 1.92697 0.00000 0.00006 0.00005 0.00011 1.92708 A30 1.87811 0.00000 -0.00005 0.00000 -0.00005 1.87805 A31 1.93846 0.00000 -0.00002 0.00002 0.00000 1.93846 A32 2.32518 0.00001 -0.00005 0.00010 0.00005 2.32522 A33 2.01936 0.00000 0.00011 -0.00010 0.00001 2.01936 A34 1.97518 0.00005 0.00015 0.00019 0.00034 1.97552 A35 1.91257 -0.00004 -0.00004 0.00001 -0.00003 1.91254 A36 1.91451 0.00002 0.00021 -0.00007 0.00013 1.91464 A37 1.81703 0.00000 0.00002 0.00000 0.00002 1.81705 A38 1.90090 -0.00005 -0.00037 0.00005 -0.00033 1.90057 A39 1.94234 0.00001 0.00002 -0.00017 -0.00015 1.94218 A40 1.91258 -0.00001 -0.00005 0.00000 -0.00005 1.91254 A41 1.97554 -0.00001 -0.00020 0.00018 -0.00002 1.97553 A42 1.91451 0.00001 0.00021 -0.00008 0.00014 1.91465 A43 1.81705 0.00000 0.00000 0.00001 0.00001 1.81706 A44 1.94231 0.00000 0.00004 -0.00016 -0.00012 1.94218 A45 1.90053 0.00001 -0.00002 0.00005 0.00003 1.90056 A46 1.93845 0.00000 -0.00002 0.00002 0.00001 1.93846 A47 2.32523 0.00000 -0.00008 0.00008 0.00000 2.32523 A48 2.01938 -0.00001 0.00006 -0.00009 -0.00003 2.01936 A49 1.91349 0.00000 0.00005 -0.00007 -0.00002 1.91348 D1 3.14089 0.00003 0.00048 0.00004 0.00052 3.14141 D2 -1.00470 -0.00003 -0.00013 -0.00009 -0.00022 -1.00492 D3 1.02616 0.00000 -0.00005 0.00003 -0.00002 1.02614 D4 -0.01219 0.00002 -0.00017 0.00037 0.00020 -0.01199 D5 2.12541 -0.00004 -0.00078 0.00024 -0.00054 2.12488 D6 -2.12692 0.00000 -0.00070 0.00036 -0.00034 -2.12726 D7 0.00027 -0.00001 -0.00022 -0.00004 -0.00027 0.00000 D8 3.12916 0.00000 -0.00062 0.00037 -0.00025 3.12891 D9 -3.12897 0.00000 0.00047 -0.00040 0.00007 -3.12890 D10 -0.00008 0.00000 0.00007 0.00002 0.00009 0.00001 D11 -1.15478 0.00003 0.00037 0.00014 0.00051 -1.15427 D12 3.07944 0.00004 0.00036 0.00019 0.00055 3.07999 D13 0.96011 0.00003 0.00030 0.00013 0.00043 0.96054 D14 1.00142 -0.00002 -0.00019 0.00015 -0.00004 1.00138 D15 -1.04754 -0.00001 -0.00019 0.00020 0.00000 -1.04754 D16 3.11631 -0.00002 -0.00025 0.00013 -0.00012 3.11619 D17 3.12086 0.00000 0.00012 0.00011 0.00023 3.12109 D18 1.07189 0.00000 0.00012 0.00016 0.00027 1.07217 D19 -1.04744 0.00000 0.00006 0.00009 0.00015 -1.04729 D20 -0.97571 0.00002 0.00049 -0.00001 0.00049 -0.97523 D21 -2.99530 0.00002 0.00064 -0.00012 0.00051 -2.99479 D22 1.16146 0.00001 0.00065 -0.00026 0.00039 1.16185 D23 -3.11589 -0.00001 0.00027 -0.00012 0.00015 -3.11573 D24 1.14771 -0.00001 0.00042 -0.00023 0.00018 1.14789 D25 -0.97872 -0.00002 0.00043 -0.00037 0.00006 -0.97866 D26 1.04176 -0.00002 0.00029 -0.00006 0.00024 1.04200 D27 -0.97783 -0.00002 0.00044 -0.00017 0.00027 -0.97757 D28 -3.10425 -0.00003 0.00045 -0.00031 0.00014 -3.10411 D29 -3.14116 -0.00003 -0.00026 0.00002 -0.00024 -3.14141 D30 0.01224 -0.00003 0.00012 -0.00037 -0.00026 0.01198 D31 1.00438 0.00004 0.00039 0.00015 0.00054 1.00492 D32 -2.12540 0.00003 0.00077 -0.00024 0.00052 -2.12488 D33 -1.02635 0.00001 0.00019 0.00002 0.00021 -1.02614 D34 2.12705 0.00000 0.00057 -0.00037 0.00020 2.12725 D35 -0.96023 -0.00004 -0.00021 -0.00013 -0.00034 -0.96056 D36 1.15472 -0.00004 -0.00033 -0.00014 -0.00048 1.15424 D37 -3.07949 -0.00004 -0.00035 -0.00017 -0.00053 -3.08002 D38 -3.11652 0.00002 0.00042 -0.00011 0.00031 -3.11621 D39 -1.00158 0.00002 0.00029 -0.00012 0.00017 -1.00141 D40 1.04740 0.00002 0.00028 -0.00016 0.00012 1.04752 D41 1.04742 0.00000 -0.00006 -0.00009 -0.00015 1.04727 D42 -3.12083 0.00000 -0.00019 -0.00010 -0.00028 -3.12111 D43 -1.07185 0.00000 -0.00020 -0.00013 -0.00033 -1.07219 D44 2.99426 -0.00001 0.00033 0.00018 0.00052 2.99477 D45 0.97491 -0.00002 0.00024 0.00006 0.00031 0.97522 D46 -1.16229 -0.00002 0.00011 0.00032 0.00043 -1.16186 D47 -1.14861 0.00002 0.00043 0.00028 0.00071 -1.14790 D48 3.11523 0.00001 0.00034 0.00016 0.00050 3.11573 D49 0.97803 0.00001 0.00021 0.00041 0.00062 0.97865 D50 0.97675 0.00003 0.00057 0.00023 0.00081 0.97755 D51 -1.04260 0.00002 0.00048 0.00011 0.00059 -1.04201 D52 3.10338 0.00002 0.00035 0.00037 0.00072 3.10410 D53 0.00014 0.00000 -0.00011 -0.00001 -0.00012 0.00002 D54 -2.10131 0.00000 -0.00005 0.00002 -0.00003 -2.10134 D55 2.10798 0.00000 0.00004 -0.00001 0.00003 2.10801 D56 2.10157 0.00000 -0.00012 -0.00007 -0.00018 2.10138 D57 0.00011 0.00000 -0.00006 -0.00004 -0.00009 0.00002 D58 -2.07378 0.00000 0.00004 -0.00007 -0.00003 -2.07381 D59 -2.10780 0.00001 -0.00015 -0.00003 -0.00018 -2.10798 D60 2.07393 0.00000 -0.00009 0.00000 -0.00009 2.07385 D61 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00002 D62 -2.09003 0.00007 0.00164 -0.00041 0.00122 -2.08880 D63 -0.01462 0.00005 0.00168 -0.00030 0.00138 -0.01324 D64 2.05891 0.00004 0.00153 -0.00048 0.00106 2.05997 D65 1.07404 -0.00003 -0.00074 -0.00121 -0.00195 1.07209 D66 -3.13373 -0.00005 -0.00070 -0.00110 -0.00180 -3.13553 D67 -1.06020 -0.00006 -0.00084 -0.00127 -0.00212 -1.06232 D68 0.02349 -0.00003 -0.00178 0.00056 -0.00122 0.02227 D69 -3.13628 0.00005 0.00014 0.00121 0.00135 -3.13493 D70 0.00057 0.00001 -0.00052 -0.00004 -0.00056 0.00001 D71 2.11866 0.00000 -0.00077 0.00018 -0.00059 2.11807 D72 -2.11997 0.00000 -0.00078 0.00017 -0.00061 -2.12058 D73 -2.11708 -0.00004 -0.00069 -0.00027 -0.00096 -2.11804 D74 0.00101 -0.00005 -0.00094 -0.00005 -0.00099 0.00002 D75 2.04557 -0.00004 -0.00095 -0.00006 -0.00101 2.04456 D76 2.12111 0.00001 -0.00027 -0.00024 -0.00051 2.12060 D77 -2.04398 0.00000 -0.00053 -0.00002 -0.00055 -2.04453 D78 0.00058 0.00001 -0.00053 -0.00004 -0.00057 0.00001 D79 2.08848 0.00002 -0.00019 0.00048 0.00029 2.08877 D80 -1.07109 -0.00004 -0.00206 0.00110 -0.00096 -1.07206 D81 0.01286 0.00003 -0.00004 0.00039 0.00035 0.01321 D82 3.13647 -0.00002 -0.00191 0.00100 -0.00091 3.13557 D83 -2.06047 0.00003 -0.00007 0.00055 0.00048 -2.06000 D84 1.06314 -0.00002 -0.00194 0.00116 -0.00078 1.06236 D85 -0.02277 0.00000 0.00111 -0.00060 0.00052 -0.02226 D86 3.13336 0.00004 0.00263 -0.00110 0.00153 3.13489 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002419 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-7.590337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340846 -0.674596 -0.656729 2 6 0 1.117897 -1.290224 -0.033446 3 6 0 1.120133 1.288636 -0.036374 4 6 0 2.342011 0.669480 -0.658257 5 1 0 1.148688 2.406291 -0.051911 6 1 0 3.134576 1.312527 -1.049788 7 1 0 3.132297 -1.319902 -1.046793 8 1 0 1.144519 -2.407959 -0.046445 9 6 0 1.017618 -0.761769 1.404345 10 1 0 1.883104 -1.150769 1.997757 11 1 0 0.079578 -1.151297 1.877896 12 6 0 1.018955 0.763622 1.402613 13 1 0 1.885137 1.152451 1.995125 14 1 0 0.081608 1.155866 1.875292 15 6 0 -1.413546 1.144178 -0.209731 16 6 0 -0.087998 0.773989 -0.833341 17 6 0 -0.089340 -0.775292 -0.831591 18 6 0 -1.415534 -1.141778 -0.207175 19 8 0 -2.150786 0.002208 0.118980 20 1 0 -0.052289 1.179585 -1.877742 21 1 0 -0.054326 -1.183305 -1.875072 22 8 0 -1.955809 -2.206748 0.041948 23 8 0 -1.951980 2.210646 0.036961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504355 0.000000 3 C 2.393587 2.578863 0.000000 4 C 1.344077 2.393593 1.504353 0.000000 5 H 3.358409 3.696689 1.118127 2.192758 0.000000 6 H 2.175582 3.445904 2.255118 1.093144 2.477061 7 H 1.093145 2.255119 3.445899 2.175581 4.336935 8 H 2.192760 1.118128 3.696690 3.358413 4.814255 9 C 2.450828 1.535110 2.508056 2.838453 3.489192 10 H 2.735428 2.175034 3.266575 3.252432 4.170513 11 H 3.430000 2.179595 3.271156 3.855633 4.186118 12 C 2.838442 2.508054 1.535109 2.450821 2.197915 13 H 3.252399 3.266561 2.175032 2.735403 2.510941 14 H 3.855629 3.271167 2.179594 3.429995 2.533048 15 C 4.195617 3.516475 2.543708 3.811919 2.860573 16 C 2.833526 2.520911 1.536099 2.438549 2.191902 17 C 2.438548 1.536103 2.520911 2.833527 3.501868 18 C 3.811922 2.543716 3.516490 4.195627 4.380427 19 O 4.608096 3.518225 3.518231 4.608099 4.085994 20 H 3.264345 3.297078 2.185658 2.734963 2.506155 21 H 2.734958 2.185664 3.297068 3.264336 4.201947 22 O 4.614854 3.208328 4.656744 5.218643 5.561190 23 O 5.218637 4.656736 3.208327 4.614854 3.108105 6 7 8 9 10 6 H 0.000000 7 H 2.632431 0.000000 8 H 4.336939 2.477060 0.000000 9 C 3.847984 3.285035 2.197916 0.000000 10 H 4.113580 3.295205 2.510936 1.119162 0.000000 11 H 4.896404 4.230996 2.533059 1.120671 1.807505 12 C 3.285029 3.847970 3.489192 1.525393 2.183081 13 H 3.295181 4.113539 4.170497 2.183083 2.303223 14 H 4.230987 4.896397 4.186132 2.185230 2.929325 15 C 4.628115 5.238039 4.380416 3.485461 4.583414 16 C 3.274424 3.847108 3.501870 2.930559 3.950323 17 C 3.847106 3.274424 2.191909 2.494984 3.469399 18 C 5.238045 4.628116 2.860580 2.943065 3.967722 19 O 5.569381 5.569378 4.085989 3.503514 4.596893 20 H 3.295343 4.132735 4.201960 3.960512 4.918922 21 H 4.132719 3.295341 2.506170 3.475821 4.330532 22 O 6.284043 5.278321 3.108107 3.575662 4.435936 23 O 5.278323 6.284040 5.561185 4.418541 5.463671 11 12 13 14 15 11 H 0.000000 12 C 2.185232 0.000000 13 H 2.929342 1.119165 0.000000 14 H 2.307165 1.120669 1.807508 0.000000 15 C 3.443373 2.943049 3.967716 2.565725 0.000000 16 C 3.329507 2.494983 3.469397 2.740674 1.510962 17 C 2.740663 2.930569 3.950326 3.329536 2.413420 18 C 2.565730 3.485499 4.583453 3.443439 2.285959 19 O 3.065760 3.503530 4.596918 3.065802 1.398453 20 H 4.422128 3.475819 4.330526 3.755497 2.153262 21 H 3.755493 3.960515 4.918913 4.422153 3.168283 22 O 2.937257 4.418566 5.463697 4.338133 3.403836 23 O 4.338079 3.575659 4.435949 2.937261 1.219886 16 17 18 19 20 16 C 0.000000 17 C 1.549282 0.000000 18 C 2.413421 1.510960 0.000000 19 O 2.399512 2.399511 1.398456 0.000000 20 H 1.120962 2.217509 3.168275 3.126789 0.000000 21 H 2.217507 1.120961 2.153252 3.126793 2.362892 22 O 3.624864 2.509152 1.219885 2.218883 4.333111 23 O 2.509151 3.624864 3.403840 2.218885 2.887560 21 22 23 21 H 0.000000 22 O 2.887566 0.000000 23 O 4.333113 4.417399 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 2.342980 -0.672055 -0.660224 2 6 0 1.122926 -1.289438 -0.033015 3 6 0 1.122944 1.289425 -0.033036 4 6 0 2.342990 0.672022 -0.660236 5 1 0 1.150483 2.407121 -0.047416 6 1 0 3.133516 1.316191 -1.054036 7 1 0 3.133501 -1.316241 -1.054009 8 1 0 1.150455 -2.407134 -0.047379 9 6 0 1.027637 -0.762691 1.405741 10 1 0 1.895695 -1.151615 1.995435 11 1 0 0.091729 -1.153559 1.882398 12 6 0 1.027662 0.762702 1.405729 13 1 0 1.895747 1.151608 1.995399 14 1 0 0.091776 1.153606 1.882395 15 6 0 -1.411248 1.142984 -0.196968 16 6 0 -0.087753 0.774638 -0.826007 17 6 0 -0.087762 -0.774644 -0.826004 18 6 0 -1.411271 -1.142975 -0.196989 19 8 0 -2.146262 0.000010 0.133239 20 1 0 -0.056344 1.181442 -1.870076 21 1 0 -0.056350 -1.181451 -1.870071 22 8 0 -1.949686 -2.208690 0.052971 23 8 0 -1.949657 2.208709 0.052966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962201 0.9032100 0.6744115 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 475.3771808658 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) = -0.159909394436 A.U. after 10 cycles Convg = 0.4039D-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 0.000016106 0.000007453 -0.000013420 2 6 -0.000015142 -0.000001745 0.000007001 3 6 -0.000013993 0.000003110 0.000008631 4 6 0.000015615 -0.000008988 -0.000014279 5 1 0.000000783 0.000009651 0.000004615 6 1 -0.000001572 -0.000010027 0.000006037 7 1 -0.000001914 0.000010034 0.000005901 8 1 0.000000486 -0.000008964 0.000004513 9 6 0.000000352 -0.000008350 -0.000006099 10 1 0.000001654 -0.000001824 0.000006203 11 1 0.000003537 -0.000001044 0.000002735 12 6 0.000001806 0.000008502 -0.000004876 13 1 0.000000093 0.000001277 0.000005715 14 1 0.000002935 0.000001512 0.000003355 15 6 0.000025160 0.000024652 0.000025768 16 6 -0.000023399 0.000002518 -0.000004162 17 6 -0.000022555 -0.000002998 -0.000006044 18 6 0.000027772 -0.000021784 0.000034017 19 8 -0.000006700 -0.000000607 -0.000027171 20 1 0.000000162 0.000005393 -0.000009259 21 1 0.000001389 -0.000005819 -0.000010067 22 8 -0.000007027 -0.000004635 -0.000010732 23 8 -0.000005551 0.000002685 -0.000008382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034017 RMS 0.000011529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020961 RMS 0.000005368 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 2 3 4 5 6 7 8 9 DE= -7.51D-07 DEPred=-7.59D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 6.27D-03 DXMaxT set to 7.45D-01 ITU= 0 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00555 0.00737 0.00742 0.01028 0.01435 Eigenvalues --- 0.01804 0.01900 0.02137 0.02193 0.02835 Eigenvalues --- 0.03391 0.03931 0.04259 0.04402 0.04561 Eigenvalues --- 0.04791 0.05093 0.05148 0.05191 0.05394 Eigenvalues --- 0.05796 0.06331 0.07799 0.07925 0.07952 Eigenvalues --- 0.08087 0.08416 0.08724 0.09243 0.10982 Eigenvalues --- 0.12096 0.15786 0.15953 0.16013 0.19210 Eigenvalues --- 0.21653 0.24873 0.24912 0.25367 0.25818 Eigenvalues --- 0.27888 0.28621 0.30072 0.30392 0.30868 Eigenvalues --- 0.31135 0.31373 0.31406 0.31482 0.32063 Eigenvalues --- 0.32306 0.32503 0.32504 0.33879 0.34249 Eigenvalues --- 0.34771 0.35300 0.42649 0.44231 0.45795 Eigenvalues --- 0.59931 0.95325 0.96546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.36800094D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72629 0.13076 0.09894 0.04031 0.00370 Iteration 1 RMS(Cart)= 0.00013105 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84282 0.00002 0.00001 0.00003 0.00004 2.84286 R2 2.53994 -0.00001 -0.00002 0.00000 -0.00002 2.53992 R3 2.06574 -0.00001 -0.00002 0.00000 -0.00002 2.06572 R4 2.11296 0.00001 0.00000 0.00002 0.00002 2.11298 R5 2.90094 0.00000 0.00002 -0.00004 -0.00002 2.90092 R6 2.90281 0.00001 0.00004 -0.00005 -0.00002 2.90280 R7 2.84282 0.00002 0.00002 0.00002 0.00004 2.84286 R8 2.11295 0.00001 0.00001 0.00002 0.00002 2.11298 R9 2.90094 0.00000 0.00002 -0.00003 -0.00002 2.90092 R10 2.90281 0.00001 0.00000 0.00004 0.00004 2.90284 R11 2.06574 -0.00001 -0.00002 0.00000 -0.00002 2.06572 R12 2.11491 0.00001 0.00002 -0.00001 0.00001 2.11492 R13 2.11776 0.00000 -0.00002 0.00001 -0.00001 2.11775 R14 2.88257 0.00001 0.00002 -0.00001 0.00001 2.88259 R15 2.11492 0.00000 0.00001 -0.00001 0.00000 2.11492 R16 2.11776 0.00000 -0.00002 0.00001 0.00000 2.11775 R17 2.85531 -0.00001 0.00001 -0.00004 -0.00004 2.85527 R18 2.64269 0.00001 0.00000 0.00002 0.00002 2.64271 R19 2.30525 0.00000 0.00000 0.00000 0.00000 2.30525 R20 2.92772 0.00002 0.00003 0.00000 0.00003 2.92775 R21 2.11831 0.00001 0.00002 0.00001 0.00002 2.11834 R22 2.85530 -0.00001 0.00001 -0.00004 -0.00003 2.85527 R23 2.11831 0.00001 0.00002 0.00001 0.00003 2.11834 R24 2.64270 0.00001 0.00000 0.00002 0.00002 2.64272 R25 2.30525 0.00000 0.00000 0.00000 0.00000 2.30525 A1 1.99370 0.00000 0.00001 0.00000 0.00000 1.99370 A2 2.08845 0.00000 0.00001 0.00002 0.00003 2.08848 A3 2.20097 -0.00001 -0.00002 -0.00001 -0.00003 2.20094 A4 1.96591 0.00000 -0.00004 0.00005 0.00001 1.96592 A5 1.87578 0.00000 0.00000 -0.00006 -0.00006 1.87573 A6 1.86130 0.00000 0.00001 0.00001 0.00002 1.86132 A7 1.93539 0.00000 0.00001 -0.00006 -0.00005 1.93534 A8 1.92599 0.00000 0.00004 0.00000 0.00004 1.92603 A9 1.89644 0.00000 -0.00002 0.00007 0.00004 1.89648 A10 1.96591 0.00000 -0.00004 0.00005 0.00001 1.96593 A11 1.87578 0.00000 0.00000 -0.00005 -0.00005 1.87572 A12 1.86131 0.00000 0.00001 -0.00001 0.00000 1.86131 A13 1.93539 0.00000 0.00000 -0.00005 -0.00004 1.93534 A14 1.92599 0.00000 0.00004 0.00000 0.00004 1.92603 A15 1.89644 0.00000 -0.00002 0.00006 0.00004 1.89648 A16 1.99369 0.00000 0.00001 -0.00001 0.00000 1.99369 A17 2.20098 -0.00001 -0.00002 -0.00001 -0.00003 2.20094 A18 2.08845 0.00000 0.00001 0.00002 0.00003 2.08848 A19 1.90334 0.00000 0.00002 0.00000 0.00001 1.90335 A20 1.90794 0.00000 0.00001 0.00000 0.00001 1.90795 A21 1.92104 0.00000 0.00000 0.00001 0.00001 1.92104 A22 1.87805 0.00000 0.00000 -0.00003 -0.00003 1.87802 A23 1.92571 0.00000 -0.00001 0.00000 -0.00001 1.92570 A24 1.92708 0.00000 -0.00001 0.00003 0.00001 1.92710 A25 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A26 1.90333 0.00000 0.00001 0.00000 0.00001 1.90334 A27 1.90794 0.00000 0.00001 0.00000 0.00001 1.90796 A28 1.92570 0.00000 -0.00001 0.00000 -0.00001 1.92569 A29 1.92708 0.00000 -0.00001 0.00002 0.00001 1.92710 A30 1.87805 0.00000 0.00000 -0.00003 -0.00003 1.87802 A31 1.93846 -0.00001 -0.00001 -0.00004 -0.00005 1.93841 A32 2.32522 0.00001 -0.00003 0.00005 0.00002 2.32524 A33 2.01936 0.00001 0.00003 -0.00002 0.00001 2.01938 A34 1.97552 0.00000 -0.00004 0.00007 0.00002 1.97554 A35 1.91254 0.00000 0.00000 -0.00001 -0.00001 1.91253 A36 1.91464 0.00000 0.00003 -0.00003 0.00001 1.91465 A37 1.81705 0.00001 0.00000 0.00002 0.00002 1.81707 A38 1.90057 0.00000 -0.00003 0.00000 -0.00003 1.90055 A39 1.94218 0.00000 0.00004 -0.00005 -0.00001 1.94217 A40 1.91254 0.00000 0.00000 0.00001 0.00000 1.91254 A41 1.97553 0.00000 -0.00005 0.00005 0.00000 1.97552 A42 1.91465 0.00000 0.00003 -0.00002 0.00001 1.91465 A43 1.81706 0.00000 0.00000 0.00001 0.00001 1.81707 A44 1.94218 0.00000 0.00004 -0.00006 -0.00002 1.94217 A45 1.90056 0.00000 -0.00002 0.00002 0.00000 1.90056 A46 1.93846 -0.00001 -0.00001 -0.00004 -0.00004 1.93841 A47 2.32523 0.00001 -0.00002 0.00004 0.00002 2.32525 A48 2.01936 0.00001 0.00003 -0.00001 0.00001 2.01937 A49 1.91348 0.00001 0.00002 0.00003 0.00005 1.91352 D1 3.14141 0.00000 0.00001 0.00006 0.00007 3.14148 D2 -1.00492 0.00000 0.00000 -0.00003 -0.00003 -1.00494 D3 1.02614 0.00000 -0.00002 0.00002 0.00000 1.02614 D4 -0.01199 0.00000 -0.00011 0.00006 -0.00004 -0.01203 D5 2.12488 0.00000 -0.00012 -0.00003 -0.00014 2.12473 D6 -2.12726 0.00000 -0.00014 0.00002 -0.00011 -2.12737 D7 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D8 3.12891 0.00000 -0.00013 0.00001 -0.00012 3.12878 D9 -3.12890 0.00000 0.00013 -0.00002 0.00011 -3.12879 D10 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D11 -1.15427 0.00000 -0.00001 0.00006 0.00005 -1.15422 D12 3.07999 0.00000 -0.00002 0.00009 0.00007 3.08006 D13 0.96054 0.00000 -0.00001 0.00006 0.00005 0.96058 D14 1.00138 0.00000 -0.00005 0.00003 -0.00002 1.00137 D15 -1.04754 0.00000 -0.00006 0.00007 0.00001 -1.04753 D16 3.11619 0.00000 -0.00005 0.00004 -0.00002 3.11617 D17 3.12109 0.00000 -0.00001 0.00004 0.00003 3.12112 D18 1.07217 0.00000 -0.00002 0.00007 0.00005 1.07222 D19 -1.04729 0.00000 -0.00001 0.00004 0.00003 -1.04726 D20 -0.97523 0.00000 0.00001 0.00002 0.00003 -0.97519 D21 -2.99479 0.00000 0.00005 -0.00003 0.00002 -2.99477 D22 1.16185 0.00000 0.00009 -0.00006 0.00002 1.16187 D23 -3.11573 0.00000 0.00003 -0.00005 -0.00002 -3.11575 D24 1.14789 0.00000 0.00007 -0.00010 -0.00003 1.14786 D25 -0.97866 0.00000 0.00010 -0.00013 -0.00003 -0.97869 D26 1.04200 0.00000 0.00001 -0.00001 0.00000 1.04200 D27 -0.97757 0.00000 0.00004 -0.00006 -0.00002 -0.97758 D28 -3.10411 0.00000 0.00008 -0.00010 -0.00001 -3.10413 D29 -3.14141 0.00000 -0.00003 -0.00002 -0.00005 -3.14145 D30 0.01198 0.00000 0.00010 -0.00004 0.00006 0.01204 D31 1.00492 0.00000 -0.00001 0.00005 0.00004 1.00496 D32 -2.12488 0.00000 0.00012 0.00002 0.00014 -2.12474 D33 -1.02614 0.00000 0.00000 0.00001 0.00002 -1.02612 D34 2.12725 0.00000 0.00013 -0.00001 0.00012 2.12737 D35 -0.96056 0.00000 0.00001 -0.00003 -0.00002 -0.96058 D36 1.15424 0.00000 0.00000 -0.00003 -0.00002 1.15422 D37 -3.08002 0.00000 0.00001 -0.00006 -0.00005 -3.08007 D38 -3.11621 0.00000 0.00005 -0.00002 0.00003 -3.11618 D39 -1.00141 0.00000 0.00005 -0.00003 0.00002 -1.00138 D40 1.04752 0.00000 0.00006 -0.00006 0.00000 1.04752 D41 1.04727 0.00000 0.00002 -0.00004 -0.00002 1.04725 D42 -3.12111 0.00000 0.00001 -0.00004 -0.00003 -3.12114 D43 -1.07219 0.00000 0.00002 -0.00007 -0.00005 -1.07224 D44 2.99477 0.00000 -0.00004 0.00009 0.00005 2.99482 D45 0.97522 0.00000 -0.00002 0.00003 0.00002 0.97523 D46 -1.16186 0.00000 -0.00009 0.00012 0.00003 -1.16183 D47 -1.14790 0.00000 -0.00006 0.00015 0.00009 -1.14781 D48 3.11573 0.00000 -0.00003 0.00009 0.00006 3.11579 D49 0.97865 0.00000 -0.00011 0.00018 0.00008 0.97873 D50 0.97755 0.00000 -0.00004 0.00013 0.00009 0.97764 D51 -1.04201 0.00000 -0.00001 0.00007 0.00006 -1.04195 D52 3.10410 0.00000 -0.00009 0.00016 0.00008 3.10418 D53 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D54 -2.10134 0.00000 0.00000 -0.00003 -0.00003 -2.10138 D55 2.10801 0.00000 0.00002 -0.00001 0.00001 2.10802 D56 2.10138 0.00000 0.00002 -0.00003 -0.00001 2.10138 D57 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D58 -2.07381 0.00000 0.00003 -0.00001 0.00002 -2.07378 D59 -2.10798 0.00000 0.00000 -0.00004 -0.00004 -2.10802 D60 2.07385 0.00000 0.00000 -0.00005 -0.00005 2.07379 D61 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D62 -2.08880 0.00000 0.00017 -0.00051 -0.00034 -2.08914 D63 -0.01324 -0.00001 0.00014 -0.00047 -0.00033 -0.01357 D64 2.05997 0.00000 0.00018 -0.00052 -0.00035 2.05962 D65 1.07209 0.00001 0.00036 0.00004 0.00040 1.07249 D66 -3.13553 0.00000 0.00034 0.00008 0.00042 -3.13512 D67 -1.06232 0.00001 0.00037 0.00003 0.00040 -1.06192 D68 0.02227 0.00001 -0.00024 0.00086 0.00063 0.02290 D69 -3.13493 0.00000 -0.00039 0.00042 0.00003 -3.13490 D70 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D71 2.11807 0.00000 -0.00006 0.00002 -0.00004 2.11803 D72 -2.12058 0.00000 -0.00006 0.00002 -0.00004 -2.12062 D73 -2.11804 0.00000 0.00005 -0.00013 -0.00007 -2.11811 D74 0.00002 0.00000 -0.00001 -0.00006 -0.00007 -0.00005 D75 2.04456 0.00000 -0.00001 -0.00007 -0.00008 2.04448 D76 2.12060 0.00000 0.00007 -0.00012 -0.00004 2.12055 D77 -2.04453 0.00000 0.00001 -0.00005 -0.00004 -2.04457 D78 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00004 D79 2.08877 0.00001 -0.00017 0.00062 0.00046 2.08923 D80 -1.07206 -0.00001 -0.00037 -0.00024 -0.00062 -1.07267 D81 0.01321 0.00001 -0.00014 0.00058 0.00045 0.01366 D82 3.13557 -0.00001 -0.00034 -0.00028 -0.00062 3.13495 D83 -2.06000 0.00000 -0.00018 0.00064 0.00046 -2.05954 D84 1.06236 -0.00001 -0.00038 -0.00023 -0.00061 1.06175 D85 -0.02226 -0.00001 0.00023 -0.00091 -0.00068 -0.02293 D86 3.13489 0.00000 0.00040 -0.00021 0.00019 3.13508 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.650676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3441 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1181 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5351 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5361 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1181 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5351 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5361 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1192 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1207 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5254 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1192 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1207 -DE/DX = 0.0 ! ! R17 R(15,16) 1.511 -DE/DX = 0.0 ! ! R18 R(15,19) 1.3985 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2199 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5493 -DE/DX = 0.0 ! ! R21 R(16,20) 1.121 -DE/DX = 0.0 ! ! R22 R(17,18) 1.511 -DE/DX = 0.0 ! ! R23 R(17,21) 1.121 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3985 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2304 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6593 -DE/DX = 0.0 ! ! A3 A(4,1,7) 126.1064 -DE/DX = 0.0 ! ! A4 A(1,2,8) 112.6385 -DE/DX = 0.0 ! ! A5 A(1,2,9) 107.4745 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.6447 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.8896 -DE/DX = 0.0 ! ! A8 A(8,2,17) 110.3512 -DE/DX = 0.0 ! ! A9 A(9,2,17) 108.6578 -DE/DX = 0.0 ! ! A10 A(4,3,5) 112.6385 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.4742 -DE/DX = 0.0 ! ! A12 A(4,3,16) 106.6451 -DE/DX = 0.0 ! ! A13 A(5,3,12) 110.8896 -DE/DX = 0.0 ! ! A14 A(5,3,16) 110.351 -DE/DX = 0.0 ! ! A15 A(12,3,16) 108.6579 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2301 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.1066 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6594 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.0531 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.3171 -DE/DX = 0.0 ! ! A21 A(2,9,12) 110.0674 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6041 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3348 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4138 -DE/DX = 0.0 ! ! A25 A(3,12,9) 110.0675 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.0528 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.3171 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.3348 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.4137 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.6044 -DE/DX = 0.0 ! ! A31 A(16,15,19) 111.0655 -DE/DX = 0.0 ! ! A32 A(16,15,23) 133.2255 -DE/DX = 0.0 ! ! A33 A(19,15,23) 115.701 -DE/DX = 0.0 ! ! A34 A(3,16,15) 113.1889 -DE/DX = 0.0 ! ! A35 A(3,16,17) 109.5804 -DE/DX = 0.0 ! ! A36 A(3,16,20) 109.7009 -DE/DX = 0.0 ! ! A37 A(15,16,17) 104.1095 -DE/DX = 0.0 ! ! A38 A(15,16,20) 108.8949 -DE/DX = 0.0 ! ! A39 A(17,16,20) 111.2789 -DE/DX = 0.0 ! ! A40 A(2,17,16) 109.5802 -DE/DX = 0.0 ! ! A41 A(2,17,18) 113.1894 -DE/DX = 0.0 ! ! A42 A(2,17,21) 109.7012 -DE/DX = 0.0 ! ! A43 A(16,17,18) 104.1097 -DE/DX = 0.0 ! ! A44 A(16,17,21) 111.2788 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.8943 -DE/DX = 0.0 ! ! A46 A(17,18,19) 111.0654 -DE/DX = 0.0 ! ! A47 A(17,18,22) 133.2259 -DE/DX = 0.0 ! ! A48 A(19,18,22) 115.7007 -DE/DX = 0.0 ! ! A49 A(15,19,18) 109.6341 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.9893 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -57.5774 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.7933 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.6869 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 121.7464 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) -121.8828 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.2731 -DE/DX = 0.0 ! ! D9 D(7,1,4,3) -179.2727 -DE/DX = 0.0 ! ! D10 D(7,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -66.1348 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 176.4705 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) 55.0347 -DE/DX = 0.0 ! ! D14 D(8,2,9,10) 57.3749 -DE/DX = 0.0 ! ! D15 D(8,2,9,11) -60.0198 -DE/DX = 0.0 ! ! D16 D(8,2,9,12) 178.5444 -DE/DX = 0.0 ! ! D17 D(17,2,9,10) 178.8252 -DE/DX = 0.0 ! ! D18 D(17,2,9,11) 61.4305 -DE/DX = 0.0 ! ! D19 D(17,2,9,12) -60.0053 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -55.8764 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -171.5888 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) 66.569 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) -178.5184 -DE/DX = 0.0 ! ! D24 D(8,2,17,18) 65.7691 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) -56.0731 -DE/DX = 0.0 ! ! D26 D(9,2,17,16) 59.7021 -DE/DX = 0.0 ! ! D27 D(9,2,17,18) -56.0104 -DE/DX = 0.0 ! ! D28 D(9,2,17,21) -177.8526 -DE/DX = 0.0 ! ! D29 D(5,3,4,1) -179.9893 -DE/DX = 0.0 ! ! D30 D(5,3,4,6) 0.6866 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) 57.5777 -DE/DX = 0.0 ! ! D32 D(12,3,4,6) -121.7465 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) -58.7933 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) 121.8826 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) -55.0362 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 66.1331 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -176.4721 -DE/DX = 0.0 ! ! D38 D(5,3,12,9) -178.5458 -DE/DX = 0.0 ! ! D39 D(5,3,12,13) -57.3764 -DE/DX = 0.0 ! ! D40 D(5,3,12,14) 60.0184 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) 60.0041 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) -178.8265 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) -61.4317 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) 171.5879 -DE/DX = 0.0 ! ! D45 D(4,3,16,17) 55.8757 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) -66.5697 -DE/DX = 0.0 ! ! D47 D(5,3,16,15) -65.7698 -DE/DX = 0.0 ! ! D48 D(5,3,16,17) 178.518 -DE/DX = 0.0 ! ! D49 D(5,3,16,20) 56.0726 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 56.0095 -DE/DX = 0.0 ! ! D51 D(12,3,16,17) -59.7027 -DE/DX = 0.0 ! ! D52 D(12,3,16,20) 177.8519 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0009 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.3982 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.7802 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.4004 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0012 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.8204 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.7782 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.8226 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.001 -DE/DX = 0.0 ! ! D62 D(19,15,16,3) -119.6796 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.7588 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 118.0275 -DE/DX = 0.0 ! ! D65 D(23,15,16,3) 61.4264 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.6527 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) -60.8664 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 1.276 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) -179.6184 -DE/DX = 0.0 ! ! D70 D(3,16,17,2) 0.0006 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) 121.3562 -DE/DX = 0.0 ! ! D72 D(3,16,17,21) -121.5003 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) -121.3546 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0011 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) 117.1446 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) 121.5013 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) -117.143 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0005 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) 119.6778 -DE/DX = 0.0 ! ! D80 D(2,17,18,22) -61.4243 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.7569 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.6549 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) -118.0291 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) 60.8689 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -1.2753 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) 179.6159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340846 -0.674596 -0.656729 2 6 0 1.117897 -1.290224 -0.033446 3 6 0 1.120133 1.288636 -0.036374 4 6 0 2.342011 0.669480 -0.658257 5 1 0 1.148688 2.406291 -0.051911 6 1 0 3.134576 1.312527 -1.049788 7 1 0 3.132297 -1.319902 -1.046793 8 1 0 1.144519 -2.407959 -0.046445 9 6 0 1.017618 -0.761769 1.404345 10 1 0 1.883104 -1.150769 1.997757 11 1 0 0.079578 -1.151297 1.877896 12 6 0 1.018955 0.763622 1.402613 13 1 0 1.885137 1.152451 1.995125 14 1 0 0.081608 1.155866 1.875292 15 6 0 -1.413546 1.144178 -0.209731 16 6 0 -0.087998 0.773989 -0.833341 17 6 0 -0.089340 -0.775292 -0.831591 18 6 0 -1.415534 -1.141778 -0.207175 19 8 0 -2.150786 0.002208 0.118980 20 1 0 -0.052289 1.179585 -1.877742 21 1 0 -0.054326 -1.183305 -1.875072 22 8 0 -1.955809 -2.206748 0.041948 23 8 0 -1.951980 2.210646 0.036961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504355 0.000000 3 C 2.393587 2.578863 0.000000 4 C 1.344077 2.393593 1.504353 0.000000 5 H 3.358409 3.696689 1.118127 2.192758 0.000000 6 H 2.175582 3.445904 2.255118 1.093144 2.477061 7 H 1.093145 2.255119 3.445899 2.175581 4.336935 8 H 2.192760 1.118128 3.696690 3.358413 4.814255 9 C 2.450828 1.535110 2.508056 2.838453 3.489192 10 H 2.735428 2.175034 3.266575 3.252432 4.170513 11 H 3.430000 2.179595 3.271156 3.855633 4.186118 12 C 2.838442 2.508054 1.535109 2.450821 2.197915 13 H 3.252399 3.266561 2.175032 2.735403 2.510941 14 H 3.855629 3.271167 2.179594 3.429995 2.533048 15 C 4.195617 3.516475 2.543708 3.811919 2.860573 16 C 2.833526 2.520911 1.536099 2.438549 2.191902 17 C 2.438548 1.536103 2.520911 2.833527 3.501868 18 C 3.811922 2.543716 3.516490 4.195627 4.380427 19 O 4.608096 3.518225 3.518231 4.608099 4.085994 20 H 3.264345 3.297078 2.185658 2.734963 2.506155 21 H 2.734958 2.185664 3.297068 3.264336 4.201947 22 O 4.614854 3.208328 4.656744 5.218643 5.561190 23 O 5.218637 4.656736 3.208327 4.614854 3.108105 6 7 8 9 10 6 H 0.000000 7 H 2.632431 0.000000 8 H 4.336939 2.477060 0.000000 9 C 3.847984 3.285035 2.197916 0.000000 10 H 4.113580 3.295205 2.510936 1.119162 0.000000 11 H 4.896404 4.230996 2.533059 1.120671 1.807505 12 C 3.285029 3.847970 3.489192 1.525393 2.183081 13 H 3.295181 4.113539 4.170497 2.183083 2.303223 14 H 4.230987 4.896397 4.186132 2.185230 2.929325 15 C 4.628115 5.238039 4.380416 3.485461 4.583414 16 C 3.274424 3.847108 3.501870 2.930559 3.950323 17 C 3.847106 3.274424 2.191909 2.494984 3.469399 18 C 5.238045 4.628116 2.860580 2.943065 3.967722 19 O 5.569381 5.569378 4.085989 3.503514 4.596893 20 H 3.295343 4.132735 4.201960 3.960512 4.918922 21 H 4.132719 3.295341 2.506170 3.475821 4.330532 22 O 6.284043 5.278321 3.108107 3.575662 4.435936 23 O 5.278323 6.284040 5.561185 4.418541 5.463671 11 12 13 14 15 11 H 0.000000 12 C 2.185232 0.000000 13 H 2.929342 1.119165 0.000000 14 H 2.307165 1.120669 1.807508 0.000000 15 C 3.443373 2.943049 3.967716 2.565725 0.000000 16 C 3.329507 2.494983 3.469397 2.740674 1.510962 17 C 2.740663 2.930569 3.950326 3.329536 2.413420 18 C 2.565730 3.485499 4.583453 3.443439 2.285959 19 O 3.065760 3.503530 4.596918 3.065802 1.398453 20 H 4.422128 3.475819 4.330526 3.755497 2.153262 21 H 3.755493 3.960515 4.918913 4.422153 3.168283 22 O 2.937257 4.418566 5.463697 4.338133 3.403836 23 O 4.338079 3.575659 4.435949 2.937261 1.219886 16 17 18 19 20 16 C 0.000000 17 C 1.549282 0.000000 18 C 2.413421 1.510960 0.000000 19 O 2.399512 2.399511 1.398456 0.000000 20 H 1.120962 2.217509 3.168275 3.126789 0.000000 21 H 2.217507 1.120961 2.153252 3.126793 2.362892 22 O 3.624864 2.509152 1.219885 2.218883 4.333111 23 O 2.509151 3.624864 3.403840 2.218885 2.887560 21 22 23 21 H 0.000000 22 O 2.887566 0.000000 23 O 4.333113 4.417399 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 2.342980 -0.672055 -0.660224 2 6 0 1.122926 -1.289438 -0.033015 3 6 0 1.122944 1.289425 -0.033036 4 6 0 2.342990 0.672022 -0.660236 5 1 0 1.150483 2.407121 -0.047416 6 1 0 3.133516 1.316191 -1.054036 7 1 0 3.133501 -1.316241 -1.054009 8 1 0 1.150455 -2.407134 -0.047379 9 6 0 1.027637 -0.762691 1.405741 10 1 0 1.895695 -1.151615 1.995435 11 1 0 0.091729 -1.153559 1.882398 12 6 0 1.027662 0.762702 1.405729 13 1 0 1.895747 1.151608 1.995399 14 1 0 0.091776 1.153606 1.882395 15 6 0 -1.411248 1.142984 -0.196968 16 6 0 -0.087753 0.774638 -0.826007 17 6 0 -0.087762 -0.774644 -0.826004 18 6 0 -1.411271 -1.142975 -0.196989 19 8 0 -2.146262 0.000010 0.133239 20 1 0 -0.056344 1.181442 -1.870076 21 1 0 -0.056350 -1.181451 -1.870071 22 8 0 -1.949686 -2.208690 0.052971 23 8 0 -1.949657 2.208709 0.052966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962201 0.9032100 0.6744115 ********************************************************************** 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 -- -1.59343 -1.48293 -1.45386 -1.37369 -1.21543 Alpha occ. eigenvalues -- -1.21099 -1.17972 -0.97500 -0.90160 -0.87238 Alpha occ. eigenvalues -- -0.84118 -0.79483 -0.69155 -0.68124 -0.66653 Alpha occ. eigenvalues -- -0.66010 -0.63041 -0.59974 -0.58577 -0.56732 Alpha occ. eigenvalues -- -0.55266 -0.54984 -0.53139 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50697 -0.48909 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05510 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12026 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066978 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163542 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877491 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877491 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164492 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901348 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902759 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901348 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902759 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.694793 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136893 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694793 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.249312 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857648 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857649 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254960 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254962 Mulliken atomic charges: 1 1 C -0.163542 2 C -0.066975 3 C -0.066978 4 C -0.163542 5 H 0.122509 6 H 0.145560 7 H 0.145560 8 H 0.122509 9 C -0.164492 10 H 0.098652 11 H 0.097241 12 C -0.164492 13 H 0.098652 14 H 0.097241 15 C 0.305207 16 C -0.136893 17 C -0.136894 18 C 0.305207 19 O -0.249312 20 H 0.142352 21 H 0.142351 22 O -0.254960 23 O -0.254962 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017983 2 C 0.055534 3 C 0.055532 4 C -0.017981 9 C 0.031401 12 C 0.031401 15 C 0.305207 16 C 0.005459 17 C 0.005457 18 C 0.305207 19 O -0.249312 22 O -0.254960 23 O -0.254962 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9898 Y= -0.0001 Z= -1.6554 Tot= 5.2572 N-N= 4.753771808658D+02 E-N=-8.523646226639D+02 KE=-4.740255277917D+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,2 .34084552,-0.6745957376,-0.6567293807\C,1.1178970192,-1.290224067,-0.0 334458343\C,1.1201332955,1.2886362302,-0.0363744231\C,2.3420114183,0.6 694800961,-0.6582567217\H,1.1486877838,2.406290892,-0.0519105967\H,3.1 345758761,1.3125266344,-1.0497879585\H,3.1322969734,-1.3199020009,-1.0 467927606\H,1.1445187081,-2.4079593512,-0.0464450297\C,1.0176183064,-0 .7617692274,1.4043446102\H,1.8831035565,-1.1507691556,1.9977571892\H,0 .0795776309,-1.1512972164,1.8778960054\C,1.0189547122,0.7636218952,1.4 026125764\H,1.8851368397,1.1524513502,1.9951247761\H,0.0816084503,1.15 58657439,1.8752922372\C,-1.413545908,1.1441784914,-0.2097313029\C,-0.0 879979319,0.7739887392,-0.8333413105\C,-0.0893395265,-0.7752916052,-0. 8315911975\C,-1.4155344884,-1.1417784768,-0.2071747292\O,-2.1507862501 ,0.0022082802,0.118980266\H,-0.0522886757,1.179584979,-1.8777422752\H, -0.0543264664,-1.1833050631,-1.8750724872\O,-1.9558085864,-2.206748438 5,0.0419477621\O,-1.9519797669,2.2106462879,0.0369611851\\Version=EM64 L-G09RevC.01\State=1-A\HF=-0.1599094\RMSD=4.039e-09\RMSF=1.153e-05\Dip ole=1.9655809,-0.0024382,-0.6438345\PG=C01 [X(C10H10O3)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 1 minutes 7.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 05:30:26 2012.