Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Produ ct\JHooton_exo_ProductOpt.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- JHooton_exo_ProductOpt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20529 1.31265 0.01702 C -2.36151 0.67393 -0.65568 C -2.36117 -0.67235 -0.65711 C -1.2047 -1.31218 0.01435 H -1.18167 2.4208 -0.02856 H -3.13233 1.30104 -1.11634 H -3.13202 -1.2986 -1.11897 H -1.1822 -2.4204 -0.03266 C -1.01375 0.76146 1.41572 H -1.83818 1.14353 2.07264 H -0.0477 1.14561 1.83829 C -1.01485 -0.76356 1.41448 H -1.84129 -1.14543 2.069 H -0.05026 -1.14985 1.83829 C 0.15637 -0.75668 -0.91213 C 0.15671 0.75679 -0.91227 H 0.05905 -1.22747 -1.91204 H 0.05821 1.22884 -1.9113 O 2.14114 0.00003 0.17554 C 1.42792 1.14255 -0.21385 C 1.42771 -1.14244 -0.21354 O 1.9445 -2.21089 0.0699 O 1.94484 2.21098 0.06953 Add virtual bond connecting atoms C15 and C4 Dist= 3.28D+00. Add virtual bond connecting atoms C16 and C1 Dist= 3.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4823 estimate D2E/DX2 ! ! R2 R(1,5) 1.1093 estimate D2E/DX2 ! ! R3 R(1,9) 1.5155 estimate D2E/DX2 ! ! R4 R(1,16) 1.74 estimate D2E/DX2 ! ! R5 R(2,3) 1.3463 estimate D2E/DX2 ! ! R6 R(2,6) 1.0953 estimate D2E/DX2 ! ! R7 R(3,4) 1.4824 estimate D2E/DX2 ! ! R8 R(3,7) 1.0953 estimate D2E/DX2 ! ! R9 R(4,8) 1.1095 estimate D2E/DX2 ! ! R10 R(4,12) 1.5157 estimate D2E/DX2 ! ! R11 R(4,15) 1.7377 estimate D2E/DX2 ! ! R12 R(9,10) 1.1213 estimate D2E/DX2 ! ! R13 R(9,11) 1.1222 estimate D2E/DX2 ! ! R14 R(9,12) 1.525 estimate D2E/DX2 ! ! R15 R(12,13) 1.1213 estimate D2E/DX2 ! ! R16 R(12,14) 1.1222 estimate D2E/DX2 ! ! R17 R(15,16) 1.5135 estimate D2E/DX2 ! ! R18 R(15,17) 1.1095 estimate D2E/DX2 ! ! R19 R(15,21) 1.501 estimate D2E/DX2 ! ! R20 R(16,18) 1.1093 estimate D2E/DX2 ! ! R21 R(16,20) 1.5009 estimate D2E/DX2 ! ! R22 R(19,20) 1.402 estimate D2E/DX2 ! ! R23 R(19,21) 1.402 estimate D2E/DX2 ! ! R24 R(20,23) 1.2203 estimate D2E/DX2 ! ! R25 R(21,22) 1.2202 estimate D2E/DX2 ! ! A1 A(2,1,5) 115.3656 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.143 estimate D2E/DX2 ! ! A3 A(2,1,16) 103.3281 estimate D2E/DX2 ! ! A4 A(5,1,9) 113.4864 estimate D2E/DX2 ! ! A5 A(5,1,16) 106.2904 estimate D2E/DX2 ! ! A6 A(9,1,16) 106.1277 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5423 estimate D2E/DX2 ! ! A8 A(1,2,6) 119.5441 estimate D2E/DX2 ! ! A9 A(3,2,6) 124.9096 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.5509 estimate D2E/DX2 ! ! A11 A(2,3,7) 124.8917 estimate D2E/DX2 ! ! A12 A(4,3,7) 119.5536 estimate D2E/DX2 ! ! A13 A(3,4,8) 115.3255 estimate D2E/DX2 ! ! A14 A(3,4,12) 111.0936 estimate D2E/DX2 ! ! A15 A(3,4,15) 103.3898 estimate D2E/DX2 ! ! A16 A(8,4,12) 113.4624 estimate D2E/DX2 ! ! A17 A(8,4,15) 106.3109 estimate D2E/DX2 ! ! A18 A(12,4,15) 106.1825 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.8959 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.3792 estimate D2E/DX2 ! ! A21 A(1,9,12) 111.2751 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.1994 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.9193 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0748 estimate D2E/DX2 ! ! A25 A(4,12,9) 111.2722 estimate D2E/DX2 ! ! A26 A(4,12,13) 108.8827 estimate D2E/DX2 ! ! A27 A(4,12,14) 109.3867 estimate D2E/DX2 ! ! A28 A(9,12,13) 109.9152 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.078 estimate D2E/DX2 ! ! A30 A(13,12,14) 107.2094 estimate D2E/DX2 ! ! A31 A(4,15,16) 108.6569 estimate D2E/DX2 ! ! A32 A(4,15,17) 106.0312 estimate D2E/DX2 ! ! A33 A(4,15,21) 109.4579 estimate D2E/DX2 ! ! A34 A(16,15,17) 115.1048 estimate D2E/DX2 ! ! A35 A(16,15,21) 104.8831 estimate D2E/DX2 ! ! A36 A(17,15,21) 112.6245 estimate D2E/DX2 ! ! A37 A(1,16,15) 108.6172 estimate D2E/DX2 ! ! A38 A(1,16,18) 105.9931 estimate D2E/DX2 ! ! A39 A(1,16,20) 109.4114 estimate D2E/DX2 ! ! A40 A(15,16,18) 115.1885 estimate D2E/DX2 ! ! A41 A(15,16,20) 104.9026 estimate D2E/DX2 ! ! A42 A(18,16,20) 112.6381 estimate D2E/DX2 ! ! A43 A(20,19,21) 109.1551 estimate D2E/DX2 ! ! A44 A(16,20,19) 110.5272 estimate D2E/DX2 ! ! A45 A(16,20,23) 133.7814 estimate D2E/DX2 ! ! A46 A(19,20,23) 115.6912 estimate D2E/DX2 ! ! A47 A(15,21,19) 110.5317 estimate D2E/DX2 ! ! A48 A(15,21,22) 133.7749 estimate D2E/DX2 ! ! A49 A(19,21,22) 115.6932 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 177.0014 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -2.2994 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -51.9853 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 128.7139 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 61.4486 estimate D2E/DX2 ! ! D6 D(16,1,2,6) -117.8522 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -71.6625 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 171.4837 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 49.6512 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 60.3156 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -56.5382 estimate D2E/DX2 ! ! D12 D(5,1,9,12) -178.3707 estimate D2E/DX2 ! ! D13 D(16,1,9,10) 176.6763 estimate D2E/DX2 ! ! D14 D(16,1,9,11) 59.8225 estimate D2E/DX2 ! ! D15 D(16,1,9,12) -62.01 estimate D2E/DX2 ! ! D16 D(2,1,16,15) -56.8237 estimate D2E/DX2 ! ! D17 D(2,1,16,18) 67.4906 estimate D2E/DX2 ! ! D18 D(2,1,16,20) -170.8051 estimate D2E/DX2 ! ! D19 D(5,1,16,15) -178.6873 estimate D2E/DX2 ! ! D20 D(5,1,16,18) -54.373 estimate D2E/DX2 ! ! D21 D(5,1,16,20) 67.3314 estimate D2E/DX2 ! ! D22 D(9,1,16,15) 60.2007 estimate D2E/DX2 ! ! D23 D(9,1,16,18) -175.485 estimate D2E/DX2 ! ! D24 D(9,1,16,20) -53.7807 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0055 estimate D2E/DX2 ! ! D26 D(1,2,3,7) -179.2761 estimate D2E/DX2 ! ! D27 D(6,2,3,4) 179.2638 estimate D2E/DX2 ! ! D28 D(6,2,3,7) -0.0178 estimate D2E/DX2 ! ! D29 D(2,3,4,8) -177.0968 estimate D2E/DX2 ! ! D30 D(2,3,4,12) 52.0091 estimate D2E/DX2 ! ! D31 D(2,3,4,15) -61.4993 estimate D2E/DX2 ! ! D32 D(7,3,4,8) 2.2258 estimate D2E/DX2 ! ! D33 D(7,3,4,12) -128.6683 estimate D2E/DX2 ! ! D34 D(7,3,4,15) 117.8233 estimate D2E/DX2 ! ! D35 D(3,4,12,9) -49.7954 estimate D2E/DX2 ! ! D36 D(3,4,12,13) 71.5025 estimate D2E/DX2 ! ! D37 D(3,4,12,14) -171.635 estimate D2E/DX2 ! ! D38 D(8,4,12,9) 178.3512 estimate D2E/DX2 ! ! D39 D(8,4,12,13) -60.3509 estimate D2E/DX2 ! ! D40 D(8,4,12,14) 56.5115 estimate D2E/DX2 ! ! D41 D(15,4,12,9) 61.944 estimate D2E/DX2 ! ! D42 D(15,4,12,13) -176.7581 estimate D2E/DX2 ! ! D43 D(15,4,12,14) -59.8956 estimate D2E/DX2 ! ! D44 D(3,4,15,16) 56.736 estimate D2E/DX2 ! ! D45 D(3,4,15,17) -67.5235 estimate D2E/DX2 ! ! D46 D(3,4,15,21) 170.7401 estimate D2E/DX2 ! ! D47 D(8,4,15,16) 178.5937 estimate D2E/DX2 ! ! D48 D(8,4,15,17) 54.3341 estimate D2E/DX2 ! ! D49 D(8,4,15,21) -67.4023 estimate D2E/DX2 ! ! D50 D(12,4,15,16) -60.2833 estimate D2E/DX2 ! ! D51 D(12,4,15,17) 175.4571 estimate D2E/DX2 ! ! D52 D(12,4,15,21) 53.7207 estimate D2E/DX2 ! ! D53 D(1,9,12,4) 0.1032 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -120.5896 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 121.5404 estimate D2E/DX2 ! ! D56 D(10,9,12,4) 120.8171 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.1244 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -117.7457 estimate D2E/DX2 ! ! D59 D(11,9,12,4) -121.3244 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 117.9829 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.1128 estimate D2E/DX2 ! ! D62 D(4,15,16,1) 0.0606 estimate D2E/DX2 ! ! D63 D(4,15,16,18) -118.6067 estimate D2E/DX2 ! ! D64 D(4,15,16,20) 116.9685 estimate D2E/DX2 ! ! D65 D(17,15,16,1) 118.7514 estimate D2E/DX2 ! ! D66 D(17,15,16,18) 0.0841 estimate D2E/DX2 ! ! D67 D(17,15,16,20) -124.3407 estimate D2E/DX2 ! ! D68 D(21,15,16,1) -116.9096 estimate D2E/DX2 ! ! D69 D(21,15,16,18) 124.4231 estimate D2E/DX2 ! ! D70 D(21,15,16,20) -0.0017 estimate D2E/DX2 ! ! D71 D(4,15,21,19) -116.522 estimate D2E/DX2 ! ! D72 D(4,15,21,22) 63.6219 estimate D2E/DX2 ! ! D73 D(16,15,21,19) -0.1021 estimate D2E/DX2 ! ! D74 D(16,15,21,22) -179.9582 estimate D2E/DX2 ! ! D75 D(17,15,21,19) 125.7972 estimate D2E/DX2 ! ! D76 D(17,15,21,22) -54.0589 estimate D2E/DX2 ! ! D77 D(1,16,20,19) 116.4673 estimate D2E/DX2 ! ! D78 D(1,16,20,23) -63.6622 estimate D2E/DX2 ! ! D79 D(15,16,20,19) 0.1051 estimate D2E/DX2 ! ! D80 D(15,16,20,23) 179.9756 estimate D2E/DX2 ! ! D81 D(18,16,20,19) -125.9214 estimate D2E/DX2 ! ! D82 D(18,16,20,23) 53.949 estimate D2E/DX2 ! ! D83 D(21,19,20,16) -0.1734 estimate D2E/DX2 ! ! D84 D(21,19,20,23) 179.9304 estimate D2E/DX2 ! ! D85 D(20,19,21,15) 0.1722 estimate D2E/DX2 ! ! D86 D(20,19,21,22) -179.9431 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205293 1.312651 0.017018 2 6 0 -2.361508 0.673927 -0.655684 3 6 0 -2.361174 -0.672353 -0.657112 4 6 0 -1.204703 -1.312177 0.014347 5 1 0 -1.181666 2.420804 -0.028564 6 1 0 -3.132335 1.301037 -1.116342 7 1 0 -3.132020 -1.298602 -1.118971 8 1 0 -1.182196 -2.420404 -0.032655 9 6 0 -1.013745 0.761460 1.415723 10 1 0 -1.838178 1.143528 2.072639 11 1 0 -0.047700 1.145613 1.838291 12 6 0 -1.014852 -0.763560 1.414477 13 1 0 -1.841291 -1.145428 2.068999 14 1 0 -0.050264 -1.149846 1.838288 15 6 0 0.156374 -0.756681 -0.912131 16 6 0 0.156707 0.756785 -0.912265 17 1 0 0.059051 -1.227471 -1.912041 18 1 0 0.058205 1.228844 -1.911295 19 8 0 2.141136 0.000033 0.175536 20 6 0 1.427920 1.142553 -0.213848 21 6 0 1.427710 -1.142440 -0.213535 22 8 0 1.944499 -2.210894 0.069897 23 8 0 1.944837 2.210977 0.069532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482339 0.000000 3 C 2.393899 1.346281 0.000000 4 C 2.624829 2.394107 1.482450 0.000000 5 H 1.109342 2.199292 3.369560 3.733299 0.000000 6 H 2.235650 1.095284 2.167914 3.438475 2.498449 7 H 3.438225 2.167762 1.095311 2.235877 4.338992 8 H 3.733457 3.369544 2.199004 1.109452 4.841210 9 C 1.515545 2.472823 2.857976 2.510038 2.206260 10 H 2.157481 2.817472 3.320013 3.266243 2.545093 11 H 2.164477 3.434546 3.858004 3.272027 2.529257 12 C 2.509943 2.857520 2.472323 1.515714 3.500053 13 H 3.264548 3.317315 2.815273 2.157462 4.189616 14 H 3.273379 3.858483 3.434432 2.164680 4.185063 15 C 2.645674 2.907255 2.531836 1.737662 3.559136 16 C 1.739999 2.532609 2.906418 2.644362 2.311088 17 H 3.431043 3.324583 2.782174 2.305476 4.289146 18 H 2.306912 2.781996 3.322788 3.429260 2.550044 19 O 3.598150 4.628052 4.627764 3.597571 4.116164 20 C 2.648781 3.843773 4.224642 3.606727 2.911734 21 C 3.607400 4.225264 3.843616 2.647704 4.420381 22 O 4.726453 5.233580 4.629738 3.275401 5.588849 23 O 3.276136 4.629586 5.232909 4.726020 3.135071 6 7 8 9 10 6 H 0.000000 7 H 2.599640 0.000000 8 H 4.338956 2.498066 0.000000 9 C 3.345283 3.893022 3.500062 0.000000 10 H 3.445178 4.221895 4.190965 1.121251 0.000000 11 H 4.274223 4.922663 4.183778 1.122221 1.805750 12 C 3.892472 3.344702 2.206202 1.525021 2.178997 13 H 4.218813 3.442760 2.544979 2.178950 2.288961 14 H 4.922990 4.273725 2.529034 2.181730 2.917383 15 C 3.884780 3.339161 2.309377 3.015433 4.061759 16 C 3.340008 3.883693 3.558217 2.605668 3.610926 17 H 4.148667 3.288914 2.548701 4.022530 5.009869 18 H 3.288876 4.146480 4.287761 3.526553 4.413080 19 O 5.583105 5.582864 4.116600 3.474350 4.554286 20 C 4.651402 5.250861 4.420430 2.960146 3.986906 21 C 5.251633 4.651380 2.911618 3.498574 4.595461 22 O 6.286101 5.293083 3.135384 4.404242 5.437993 23 O 5.292633 6.285234 5.589138 3.559008 4.411699 11 12 13 14 15 11 H 0.000000 12 C 2.181729 0.000000 13 H 2.918744 1.121260 0.000000 14 H 2.295460 1.122169 1.805831 0.000000 15 C 3.350401 2.604788 3.609560 2.786051 0.000000 16 C 2.785413 3.016244 4.061816 3.353151 1.513466 17 H 4.439360 3.526217 4.412110 3.752725 1.109475 18 H 3.752005 4.022671 5.008792 4.441768 2.224921 19 O 2.977937 3.475386 4.555986 2.981476 2.386402 20 C 2.527595 3.500263 4.597172 3.413412 2.389878 21 C 3.409107 2.959744 3.987021 2.528723 1.501047 22 O 4.285115 3.558150 4.411783 2.869165 2.505295 23 O 2.869445 4.406417 5.440412 4.289995 3.601285 16 17 18 19 20 16 C 0.000000 17 H 2.224042 0.000000 18 H 1.109326 2.456315 0.000000 19 O 2.386198 3.193716 3.194283 0.000000 20 C 1.500862 3.220974 2.182863 1.402016 0.000000 21 C 2.389713 2.182975 3.221944 1.401998 2.284993 22 O 3.601106 2.906908 4.394886 2.222166 3.404845 23 O 2.505196 4.393830 2.906483 2.222171 1.220261 21 22 23 21 C 0.000000 22 O 1.220245 0.000000 23 O 3.404843 4.421871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205293 1.312651 0.017018 2 6 0 -2.361508 0.673927 -0.655684 3 6 0 -2.361174 -0.672353 -0.657112 4 6 0 -1.204703 -1.312177 0.014347 5 1 0 -1.181666 2.420804 -0.028564 6 1 0 -3.132335 1.301037 -1.116342 7 1 0 -3.132020 -1.298602 -1.118971 8 1 0 -1.182196 -2.420404 -0.032655 9 6 0 -1.013745 0.761460 1.415723 10 1 0 -1.838178 1.143528 2.072639 11 1 0 -0.047700 1.145613 1.838291 12 6 0 -1.014852 -0.763560 1.414477 13 1 0 -1.841291 -1.145428 2.068999 14 1 0 -0.050264 -1.149846 1.838288 15 6 0 0.156374 -0.756681 -0.912131 16 6 0 0.156707 0.756785 -0.912265 17 1 0 0.059051 -1.227471 -1.912041 18 1 0 0.058205 1.228844 -1.911295 19 8 0 2.141136 0.000033 0.175536 20 6 0 1.427920 1.142553 -0.213848 21 6 0 1.427710 -1.142440 -0.213535 22 8 0 1.944499 -2.210894 0.069897 23 8 0 1.944837 2.210977 0.069532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742567 0.8847308 0.6676578 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6907669611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.128686823316 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9973 ********************************************************************** 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 -- -1.56928 -1.46832 -1.44932 -1.37062 -1.21591 Alpha occ. eigenvalues -- -1.18530 -1.18349 -0.97522 -0.88946 -0.86918 Alpha occ. eigenvalues -- -0.84129 -0.79750 -0.68294 -0.66841 -0.66246 Alpha occ. eigenvalues -- -0.65951 -0.63094 -0.59387 -0.58454 -0.56288 Alpha occ. eigenvalues -- -0.55336 -0.54512 -0.53781 -0.52084 -0.51442 Alpha occ. eigenvalues -- -0.49616 -0.48020 -0.45730 -0.44771 -0.44485 Alpha occ. eigenvalues -- -0.43242 -0.42737 -0.40712 -0.38492 Alpha virt. eigenvalues -- -0.00043 0.02105 0.02940 0.06090 0.07145 Alpha virt. eigenvalues -- 0.08328 0.09958 0.10230 0.10796 0.11568 Alpha virt. eigenvalues -- 0.12223 0.12429 0.12950 0.13040 0.13517 Alpha virt. eigenvalues -- 0.13888 0.14571 0.15057 0.15598 0.15818 Alpha virt. eigenvalues -- 0.16018 0.16413 0.16659 0.17932 0.19047 Alpha virt. eigenvalues -- 0.19255 0.22278 0.22695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.043905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161120 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.044122 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875831 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856362 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 0.856383 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875896 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164005 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901145 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899060 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163974 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 0.901182 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899040 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.166861 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.167524 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853286 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.255397 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.691377 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.691394 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258830 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258868 Mulliken charges: 1 1 C -0.043905 2 C -0.161120 3 C -0.161053 4 C -0.044122 5 H 0.124169 6 H 0.143638 7 H 0.143617 8 H 0.124104 9 C -0.164005 10 H 0.098855 11 H 0.100940 12 C -0.163974 13 H 0.098818 14 H 0.100960 15 C -0.166861 16 C -0.167524 17 H 0.146614 18 H 0.146714 19 O -0.255397 20 C 0.308623 21 C 0.308606 22 O -0.258830 23 O -0.258868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080264 2 C -0.017482 3 C -0.017436 4 C 0.079982 9 C 0.035790 12 C 0.035804 15 C -0.020247 16 C -0.020809 19 O -0.255397 20 C 0.308623 21 C 0.308606 22 O -0.258830 23 O -0.258868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2262 Y= 0.0006 Z= -1.6857 Tot= 5.4913 N-N= 4.726907669611D+02 E-N=-8.473600437105D+02 KE=-4.725878835331D+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 0.049256514 -0.020069058 -0.033587787 2 6 0.000106129 0.000032077 0.000005491 3 6 -0.000004138 -0.000012085 -0.000056289 4 6 0.049165726 0.020011675 -0.033424818 5 1 0.000011333 0.000000607 -0.000033566 6 1 -0.000013252 -0.000001130 0.000013727 7 1 0.000017980 -0.000012181 0.000019928 8 1 0.000008984 -0.000001372 -0.000010055 9 6 0.000016023 0.000031738 0.000013123 10 1 -0.000025516 -0.000009588 -0.000014513 11 1 -0.000025548 -0.000008339 -0.000004425 12 6 0.000009581 -0.000034583 0.000009191 13 1 -0.000009255 0.000004689 -0.000008882 14 1 -0.000010806 0.000004009 -0.000003644 15 6 -0.049106914 -0.020064600 0.033402632 16 6 -0.049193010 0.020221389 0.033659646 17 1 -0.000074698 0.000027440 0.000007952 18 1 -0.000103789 -0.000092762 -0.000026113 19 8 0.000010031 -0.000017136 0.000016232 20 6 -0.000020777 -0.000020192 0.000024411 21 6 -0.000037633 0.000025215 0.000009568 22 8 0.000013516 -0.000019401 -0.000002196 23 8 0.000009521 0.000003585 -0.000009613 ------------------------------------------------------------------- Cartesian Forces: Max 0.049256514 RMS 0.015124489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061076081 RMS 0.006924501 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 --- 0.00542 0.00733 0.00880 0.00916 0.01249 Eigenvalues --- 0.01481 0.01881 0.02082 0.02122 0.03117 Eigenvalues --- 0.03222 0.03648 0.04141 0.04349 0.04423 Eigenvalues --- 0.05050 0.05074 0.05353 0.05385 0.05519 Eigenvalues --- 0.05760 0.06829 0.07638 0.07814 0.08159 Eigenvalues --- 0.08162 0.08229 0.09149 0.10039 0.10538 Eigenvalues --- 0.12109 0.15473 0.15999 0.16000 0.16179 Eigenvalues --- 0.16245 0.19362 0.22229 0.25000 0.25000 Eigenvalues --- 0.26049 0.27353 0.28087 0.30541 0.30626 Eigenvalues --- 0.30813 0.31340 0.31345 0.31436 0.31437 Eigenvalues --- 0.32106 0.32656 0.32658 0.32670 0.32672 Eigenvalues --- 0.33392 0.34206 0.34209 0.41871 0.44023 Eigenvalues --- 0.50427 0.95268 0.95275 RFO step: Lambda=-3.84401518D-02 EMin= 5.41919293D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.03670074 RMS(Int)= 0.00125777 Iteration 2 RMS(Cart)= 0.00204215 RMS(Int)= 0.00017939 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00017939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80122 -0.00134 0.00000 -0.00205 -0.00224 2.79897 R2 2.09635 0.00000 0.00000 0.00000 0.00000 2.09636 R3 2.86397 -0.00103 0.00000 -0.00134 -0.00150 2.86247 R4 3.28812 -0.06108 0.00000 -0.21158 -0.21128 3.07684 R5 2.54410 -0.00297 0.00000 -0.00289 -0.00334 2.54076 R6 2.06979 0.00000 0.00000 0.00001 0.00001 2.06979 R7 2.80142 -0.00131 0.00000 -0.00203 -0.00222 2.79920 R8 2.06984 -0.00001 0.00000 -0.00003 -0.00003 2.06981 R9 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 R10 2.86428 -0.00104 0.00000 -0.00138 -0.00154 2.86274 R11 3.28370 -0.06093 0.00000 -0.21022 -0.20992 3.07378 R12 2.11886 0.00001 0.00000 0.00001 0.00001 2.11887 R13 2.12069 -0.00003 0.00000 -0.00005 -0.00005 2.12064 R14 2.88187 -0.00281 0.00000 -0.00377 -0.00422 2.87765 R15 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 R16 2.12059 -0.00001 0.00000 -0.00002 -0.00002 2.12057 R17 2.86004 0.00586 0.00000 0.00917 0.01005 2.87009 R18 2.09660 -0.00001 0.00000 -0.00002 -0.00002 2.09658 R19 2.83657 -0.00001 0.00000 0.00007 0.00007 2.83663 R20 2.09632 -0.00001 0.00000 -0.00001 -0.00001 2.09631 R21 2.83622 0.00000 0.00000 0.00012 0.00011 2.83633 R22 2.64943 0.00001 0.00000 -0.00021 -0.00020 2.64922 R23 2.64939 -0.00001 0.00000 -0.00025 -0.00024 2.64915 R24 2.30596 0.00000 0.00000 0.00000 0.00000 2.30596 R25 2.30593 0.00002 0.00000 0.00002 0.00002 2.30594 A1 2.01351 -0.00098 0.00000 -0.00252 -0.00266 2.01085 A2 1.93981 0.00250 0.00000 0.00397 0.00434 1.94415 A3 1.80341 -0.00130 0.00000 -0.00212 -0.00229 1.80112 A4 1.98071 -0.00108 0.00000 -0.00164 -0.00180 1.97891 A5 1.85512 0.00196 0.00000 0.00456 0.00483 1.85995 A6 1.85228 -0.00120 0.00000 -0.00230 -0.00246 1.84981 A7 2.01659 -0.00158 0.00000 -0.00634 -0.00659 2.01000 A8 2.08644 0.00080 0.00000 0.00316 0.00328 2.08971 A9 2.18008 0.00077 0.00000 0.00309 0.00320 2.18329 A10 2.01674 -0.00162 0.00000 -0.00648 -0.00673 2.01001 A11 2.17977 0.00082 0.00000 0.00327 0.00338 2.18315 A12 2.08660 0.00079 0.00000 0.00313 0.00325 2.08985 A13 2.01281 -0.00098 0.00000 -0.00245 -0.00260 2.01021 A14 1.93895 0.00252 0.00000 0.00409 0.00445 1.94340 A15 1.80449 -0.00132 0.00000 -0.00232 -0.00250 1.80199 A16 1.98029 -0.00109 0.00000 -0.00167 -0.00183 1.97846 A17 1.85548 0.00198 0.00000 0.00477 0.00505 1.86053 A18 1.85323 -0.00122 0.00000 -0.00250 -0.00266 1.85057 A19 1.90059 0.00044 0.00000 0.00266 0.00274 1.90333 A20 1.90903 0.00053 0.00000 0.00034 0.00041 1.90943 A21 1.94212 -0.00161 0.00000 -0.00601 -0.00626 1.93586 A22 1.87098 -0.00024 0.00000 0.00027 0.00024 1.87122 A23 1.91845 0.00155 0.00000 0.00516 0.00540 1.92385 A24 1.92117 -0.00061 0.00000 -0.00216 -0.00226 1.91891 A25 1.94207 -0.00163 0.00000 -0.00609 -0.00634 1.93572 A26 1.90036 0.00044 0.00000 0.00266 0.00274 1.90310 A27 1.90916 0.00055 0.00000 0.00040 0.00046 1.90962 A28 1.91838 0.00157 0.00000 0.00524 0.00548 1.92386 A29 1.92122 -0.00061 0.00000 -0.00217 -0.00227 1.91895 A30 1.87116 -0.00025 0.00000 0.00025 0.00022 1.87137 A31 1.89642 0.00334 0.00000 0.01412 0.01461 1.91103 A32 1.85059 -0.00113 0.00000 -0.00435 -0.00453 1.84607 A33 1.91040 -0.00137 0.00000 -0.00417 -0.00438 1.90603 A34 2.00896 -0.00069 0.00000 -0.00291 -0.00301 2.00594 A35 1.83056 -0.00086 0.00000 -0.00147 -0.00160 1.82896 A36 1.96567 0.00080 0.00000 -0.00063 -0.00054 1.96513 A37 1.89573 0.00338 0.00000 0.01433 0.01483 1.91056 A38 1.84993 -0.00113 0.00000 -0.00437 -0.00454 1.84539 A39 1.90959 -0.00136 0.00000 -0.00410 -0.00431 1.90528 A40 2.01042 -0.00073 0.00000 -0.00324 -0.00334 2.00708 A41 1.83090 -0.00087 0.00000 -0.00155 -0.00167 1.82922 A42 1.96591 0.00082 0.00000 -0.00048 -0.00039 1.96552 A43 1.90512 0.00073 0.00000 0.00085 0.00096 1.90608 A44 1.92906 0.00050 0.00000 0.00110 0.00117 1.93023 A45 2.33493 -0.00024 0.00000 -0.00055 -0.00058 2.33435 A46 2.01919 -0.00025 0.00000 -0.00056 -0.00059 2.01860 A47 1.92914 0.00050 0.00000 0.00108 0.00115 1.93029 A48 2.33481 -0.00025 0.00000 -0.00054 -0.00058 2.33424 A49 2.01923 -0.00025 0.00000 -0.00055 -0.00058 2.01865 D1 3.08926 -0.00133 0.00000 -0.00951 -0.00969 3.07957 D2 -0.04013 -0.00009 0.00000 -0.00243 -0.00244 -0.04257 D3 -0.90731 -0.00138 0.00000 -0.01036 -0.01057 -0.91788 D4 2.24648 -0.00015 0.00000 -0.00329 -0.00332 2.24316 D5 1.07248 -0.00239 0.00000 -0.01244 -0.01277 1.05971 D6 -2.05691 -0.00115 0.00000 -0.00536 -0.00552 -2.06243 D7 -1.25075 0.00023 0.00000 0.00605 0.00609 -1.24466 D8 2.99295 -0.00003 0.00000 0.00401 0.00401 2.99697 D9 0.86658 0.00144 0.00000 0.01043 0.01065 0.87722 D10 1.05271 0.00018 0.00000 0.00468 0.00471 1.05742 D11 -0.98678 -0.00008 0.00000 0.00265 0.00264 -0.98414 D12 -3.11316 0.00139 0.00000 0.00906 0.00927 -3.10389 D13 3.08358 0.00123 0.00000 0.00790 0.00807 3.09165 D14 1.04410 0.00097 0.00000 0.00586 0.00600 1.05010 D15 -1.08228 0.00243 0.00000 0.01228 0.01263 -1.06965 D16 -0.99176 -0.00090 0.00000 -0.00151 -0.00165 -0.99341 D17 1.17793 -0.00052 0.00000 0.00023 0.00015 1.17808 D18 -2.98111 -0.00096 0.00000 -0.00520 -0.00533 -2.98644 D19 -3.11868 -0.00005 0.00000 0.00030 0.00029 -3.11839 D20 -0.94899 0.00034 0.00000 0.00204 0.00209 -0.94690 D21 1.17515 -0.00011 0.00000 -0.00339 -0.00339 1.17176 D22 1.05070 0.00082 0.00000 0.00105 0.00117 1.05187 D23 -3.06279 0.00120 0.00000 0.00279 0.00298 -3.05982 D24 -0.93865 0.00076 0.00000 -0.00264 -0.00251 -0.94116 D25 0.00010 0.00001 0.00000 0.00001 0.00001 0.00011 D26 -3.12896 0.00132 0.00000 0.00761 0.00780 -3.12116 D27 3.12874 -0.00130 0.00000 -0.00750 -0.00769 3.12106 D28 -0.00031 0.00001 0.00000 0.00010 0.00010 -0.00021 D29 -3.09092 0.00133 0.00000 0.00965 0.00983 -3.08109 D30 0.90773 0.00138 0.00000 0.01038 0.01059 0.91832 D31 -1.07337 0.00240 0.00000 0.01273 0.01307 -1.06029 D32 0.03885 0.00009 0.00000 0.00249 0.00249 0.04134 D33 -2.24569 0.00015 0.00000 0.00322 0.00325 -2.24243 D34 2.05640 0.00117 0.00000 0.00558 0.00574 2.06214 D35 -0.86909 -0.00143 0.00000 -0.01038 -0.01059 -0.87969 D36 1.24795 -0.00022 0.00000 -0.00595 -0.00600 1.24196 D37 -2.99560 0.00003 0.00000 -0.00392 -0.00392 -2.99952 D38 3.11281 -0.00139 0.00000 -0.00918 -0.00938 3.10343 D39 -1.05332 -0.00018 0.00000 -0.00476 -0.00478 -1.05811 D40 0.98631 0.00008 0.00000 -0.00272 -0.00271 0.98361 D41 1.08113 -0.00245 0.00000 -0.01251 -0.01286 1.06826 D42 -3.08501 -0.00124 0.00000 -0.00809 -0.00826 -3.09328 D43 -1.04538 -0.00098 0.00000 -0.00605 -0.00619 -1.05156 D44 0.99023 0.00092 0.00000 0.00161 0.00175 0.99198 D45 -1.17851 0.00050 0.00000 -0.00041 -0.00033 -1.17884 D46 2.97998 0.00098 0.00000 0.00525 0.00538 2.98536 D47 3.11705 0.00007 0.00000 -0.00013 -0.00012 3.11693 D48 0.94831 -0.00035 0.00000 -0.00215 -0.00219 0.94612 D49 -1.17639 0.00013 0.00000 0.00351 0.00352 -1.17288 D50 -1.05214 -0.00081 0.00000 -0.00090 -0.00103 -1.05317 D51 3.06230 -0.00122 0.00000 -0.00292 -0.00310 3.05920 D52 0.93760 -0.00074 0.00000 0.00274 0.00261 0.94021 D53 0.00180 -0.00001 0.00000 -0.00009 -0.00009 0.00171 D54 -2.10469 -0.00055 0.00000 -0.00295 -0.00302 -2.10771 D55 2.12128 -0.00082 0.00000 -0.00512 -0.00523 2.11605 D56 2.10866 0.00053 0.00000 0.00279 0.00286 2.11151 D57 0.00217 0.00000 0.00000 -0.00008 -0.00008 0.00209 D58 -2.05505 -0.00028 0.00000 -0.00225 -0.00228 -2.05733 D59 -2.11751 0.00081 0.00000 0.00494 0.00505 -2.11246 D60 2.05919 0.00027 0.00000 0.00208 0.00211 2.06130 D61 0.00197 0.00000 0.00000 -0.00009 -0.00009 0.00188 D62 0.00106 0.00000 0.00000 -0.00003 -0.00003 0.00103 D63 -2.07008 -0.00051 0.00000 -0.00270 -0.00277 -2.07285 D64 2.04149 -0.00044 0.00000 0.00116 0.00111 2.04260 D65 2.07260 0.00052 0.00000 0.00269 0.00276 2.07537 D66 0.00147 0.00000 0.00000 0.00002 0.00002 0.00149 D67 -2.17015 0.00008 0.00000 0.00388 0.00390 -2.16625 D68 -2.04046 0.00045 0.00000 -0.00109 -0.00104 -2.04150 D69 2.17159 -0.00006 0.00000 -0.00376 -0.00378 2.16781 D70 -0.00003 0.00001 0.00000 0.00010 0.00010 0.00007 D71 -2.03369 -0.00231 0.00000 -0.01161 -0.01195 -2.04564 D72 1.11041 -0.00184 0.00000 -0.00910 -0.00936 1.10105 D73 -0.00178 0.00047 0.00000 0.00203 0.00210 0.00032 D74 -3.14086 0.00094 0.00000 0.00455 0.00469 -3.13618 D75 2.19558 -0.00050 0.00000 -0.00306 -0.00313 2.19244 D76 -0.94351 -0.00003 0.00000 -0.00054 -0.00055 -0.94406 D77 2.03274 0.00232 0.00000 0.01168 0.01201 2.04475 D78 -1.11112 0.00185 0.00000 0.00913 0.00939 -1.10172 D79 0.00183 -0.00049 0.00000 -0.00221 -0.00227 -0.00044 D80 3.14117 -0.00097 0.00000 -0.00476 -0.00489 3.13627 D81 -2.19774 0.00053 0.00000 0.00325 0.00333 -2.19442 D82 0.94159 0.00005 0.00000 0.00070 0.00071 0.94230 D83 -0.00303 0.00081 0.00000 0.00357 0.00368 0.00066 D84 3.14038 0.00119 0.00000 0.00561 0.00578 -3.13702 D85 0.00301 -0.00080 0.00000 -0.00350 -0.00362 -0.00061 D86 -3.14060 -0.00117 0.00000 -0.00551 -0.00569 3.13690 Item Value Threshold Converged? Maximum Force 0.061076 0.000450 NO RMS Force 0.006925 0.000300 NO Maximum Displacement 0.117049 0.001800 NO RMS Displacement 0.038716 0.001200 NO Predicted change in Energy=-1.916015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169379 1.302262 -0.005367 2 6 0 -2.332765 0.673005 -0.671987 3 6 0 -2.332641 -0.671507 -0.673335 4 6 0 -1.169121 -1.301947 -0.007798 5 1 0 -1.137046 2.409914 -0.057373 6 1 0 -3.101236 1.303084 -1.132536 7 1 0 -3.101174 -1.300685 -1.135035 8 1 0 -1.137980 -2.409683 -0.061092 9 6 0 -0.975710 0.760306 1.395794 10 1 0 -1.795706 1.148187 2.054865 11 1 0 -0.006170 1.142028 1.812446 12 6 0 -0.976945 -0.762482 1.394686 13 1 0 -1.798948 -1.149994 2.051475 14 1 0 -0.008856 -1.146410 1.812582 15 6 0 0.095477 -0.759254 -0.874993 16 6 0 0.095663 0.759532 -0.874921 17 1 0 -0.002608 -1.226882 -1.876298 18 1 0 -0.003734 1.228363 -1.875374 19 8 0 2.083750 0.000085 0.206334 20 6 0 1.370639 1.142915 -0.181942 21 6 0 1.370536 -1.142671 -0.181839 22 8 0 1.891633 -2.210504 0.096027 23 8 0 1.891834 2.210695 0.095984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481153 0.000000 3 C 2.386445 1.344512 0.000000 4 C 2.604210 2.386556 1.481274 0.000000 5 H 1.109344 2.196440 3.362144 3.712331 0.000000 6 H 2.236645 1.095287 2.168090 3.432826 2.497817 7 H 3.432683 2.168021 1.095297 2.236849 4.334478 8 H 3.712495 3.362092 2.196204 1.109454 4.819598 9 C 1.514752 2.474861 2.858784 2.502072 2.204298 10 H 2.158837 2.819566 3.323050 3.263486 2.547025 11 H 2.164064 3.435904 3.857523 3.261711 2.526388 12 C 2.502069 2.858323 2.474449 1.514898 3.492593 13 H 3.261980 3.320471 2.817511 2.158790 4.190262 14 H 3.263088 3.857967 3.435883 2.164299 4.173366 15 C 2.570206 2.826470 2.438057 1.626577 3.497319 16 C 1.628193 2.438428 2.825804 2.569295 2.216240 17 H 3.355340 3.238759 2.680412 2.204014 4.221578 18 H 2.204793 2.679729 3.237006 3.353869 2.446546 19 O 3.510461 4.553007 4.552951 3.510315 4.031172 20 C 2.551129 3.765124 4.153056 3.529597 2.812346 21 C 3.529874 4.153476 3.765247 2.550591 4.350209 22 O 4.660429 5.172041 4.561241 3.194443 5.526725 23 O 3.194769 4.560867 5.171569 4.660351 3.039296 6 7 8 9 10 6 H 0.000000 7 H 2.603771 0.000000 8 H 4.334398 2.497471 0.000000 9 C 3.347375 3.894917 3.492517 0.000000 10 H 3.447886 4.228082 4.191457 1.121258 0.000000 11 H 4.275312 4.922758 4.172024 1.122194 1.805892 12 C 3.894358 3.346864 2.204198 1.522789 2.181023 13 H 4.225100 3.445627 2.546886 2.181028 2.298186 14 H 4.923064 4.274889 2.526150 2.178092 2.918340 15 C 3.812944 3.252591 2.215348 2.934787 3.974792 16 C 3.252996 3.812076 3.496872 2.510774 3.508843 17 H 4.068833 3.186852 2.446030 3.949990 4.930536 18 H 3.186206 4.066733 4.220606 3.444466 4.320227 19 O 5.511303 5.511326 4.032126 3.369428 4.448077 20 C 4.574598 5.184272 4.350715 2.853242 3.876734 21 C 5.184813 4.574903 2.812926 3.408095 4.502884 22 O 6.227633 5.222203 3.040216 4.328598 5.358574 23 O 5.221472 6.226984 5.527416 3.466401 4.308606 11 12 13 14 15 11 H 0.000000 12 C 2.178093 0.000000 13 H 2.919683 1.121260 0.000000 14 H 2.288439 1.122156 1.805965 0.000000 15 C 3.293559 2.510288 3.507953 2.717322 0.000000 16 C 2.716361 2.935666 3.974875 3.296394 1.518786 17 H 4.383900 3.444465 4.319739 3.689763 1.109463 18 H 3.688831 3.950177 4.929454 4.386410 2.227381 19 O 2.872524 3.370690 4.450008 2.876367 2.387278 20 C 2.423465 3.409904 4.504648 3.334987 2.392614 21 C 3.330516 2.853181 3.877289 2.424964 1.501082 22 O 4.217489 3.465837 4.309158 2.773214 2.505032 23 O 2.773212 4.330855 5.360974 4.222497 3.604205 16 17 18 19 20 16 C 0.000000 17 H 2.226713 0.000000 18 H 1.109319 2.455246 0.000000 19 O 2.387124 3.193070 3.193708 0.000000 20 C 1.500922 3.220650 2.182640 1.401908 0.000000 21 C 2.392496 2.182615 3.221566 1.401872 2.285586 22 O 3.604075 2.906154 4.393705 2.221661 3.405013 23 O 2.504948 4.392692 2.905926 2.221667 1.220263 21 22 23 21 C 0.000000 22 O 1.220253 0.000000 23 O 3.404996 4.421198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155331 1.302360 0.018740 2 6 0 -2.336504 0.673199 -0.615925 3 6 0 -2.336544 -0.671313 -0.617242 4 6 0 -1.155385 -1.301849 0.016369 5 1 0 -1.124321 2.410008 -0.034155 6 1 0 -3.117176 1.303342 -1.055385 7 1 0 -3.117428 -1.300428 -1.057820 8 1 0 -1.125813 -2.409588 -0.037726 9 6 0 -0.923616 0.760418 1.414119 10 1 0 -1.725317 1.148392 2.095273 11 1 0 0.056951 1.142056 1.804196 12 6 0 -0.925025 -0.762371 1.413083 13 1 0 -1.728868 -1.149789 2.092030 14 1 0 0.054052 -1.146381 1.804463 15 6 0 0.085171 -0.759296 -0.884967 16 6 0 0.085503 0.759490 -0.884939 17 1 0 -0.040198 -1.226937 -1.883217 18 1 0 -0.041066 1.228309 -1.882324 19 8 0 2.102235 -0.000122 0.141777 20 6 0 1.378919 1.142767 -0.226957 21 6 0 1.378603 -1.142819 -0.226794 22 8 0 1.906975 -2.210695 0.036801 23 8 0 1.907593 2.210504 0.036641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869915 0.9254928 0.6883177 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7678364828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Product\JHooton_exo_ProductOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000002 -0.010956 0.000040 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.148767332284 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9969 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039579802 -0.012716866 -0.025902718 2 6 -0.011685795 0.000500666 -0.000830645 3 6 -0.011719494 -0.000479606 -0.000863830 4 6 0.039201401 0.012535060 -0.025587285 5 1 -0.003248348 0.003603524 0.002325224 6 1 -0.000168475 -0.000076109 0.000459161 7 1 -0.000147222 0.000067246 0.000462793 8 1 -0.003230401 -0.003588070 0.002318688 9 6 -0.004689589 0.001452018 0.007874609 10 1 0.000139289 -0.000476330 0.000209791 11 1 -0.000293699 0.000480233 0.001009813 12 6 -0.004684475 -0.001451828 0.007840046 13 1 0.000151608 0.000474474 0.000219622 14 1 -0.000283822 -0.000485906 0.000992746 15 6 -0.030686680 -0.020420273 0.021083735 16 6 -0.031028340 0.020635815 0.021475212 17 1 0.003762444 0.000859707 -0.004935850 18 1 0.003755884 -0.000899418 -0.004983655 19 8 0.000134554 -0.000000776 -0.000063791 20 6 0.007732535 -0.000323438 -0.001484085 21 6 0.007695070 0.000319165 -0.001483992 22 8 -0.000141064 0.000074189 -0.000064974 23 8 -0.000145181 -0.000083476 -0.000070615 ------------------------------------------------------------------- Cartesian Forces: Max 0.039579802 RMS 0.011491826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025548496 RMS 0.003702056 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= -2.01D-02 DEPred=-1.92D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1377D-01 Trust test= 1.05D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00740 0.00880 0.00917 0.01250 Eigenvalues --- 0.01481 0.01878 0.02082 0.02127 0.03069 Eigenvalues --- 0.03241 0.03684 0.04130 0.04152 0.04414 Eigenvalues --- 0.04889 0.05089 0.05297 0.05382 0.05518 Eigenvalues --- 0.05776 0.06662 0.07101 0.07793 0.08104 Eigenvalues --- 0.08106 0.08252 0.09096 0.09904 0.10543 Eigenvalues --- 0.11957 0.15395 0.15996 0.16000 0.16174 Eigenvalues --- 0.16684 0.19333 0.22785 0.25000 0.25000 Eigenvalues --- 0.25806 0.27641 0.28055 0.30511 0.30778 Eigenvalues --- 0.30979 0.31340 0.31345 0.31436 0.31437 Eigenvalues --- 0.32279 0.32657 0.32664 0.32671 0.32799 Eigenvalues --- 0.34206 0.34209 0.39425 0.41998 0.44027 Eigenvalues --- 0.50359 0.95268 0.95275 RFO step: Lambda=-1.13084952D-02 EMin= 5.50670062D-03 Quartic linear search produced a step of 0.42195. Iteration 1 RMS(Cart)= 0.03243461 RMS(Int)= 0.00130476 Iteration 2 RMS(Cart)= 0.00144404 RMS(Int)= 0.00068462 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00068462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79897 0.00910 -0.00095 0.03906 0.03812 2.83709 R2 2.09636 0.00339 0.00000 0.01392 0.01392 2.11028 R3 2.86247 0.00747 -0.00063 0.03396 0.03344 2.89591 R4 3.07684 -0.02555 -0.08915 -0.10604 -0.19530 2.88154 R5 2.54076 -0.00052 -0.00141 0.00346 0.00204 2.54280 R6 2.06979 -0.00012 0.00000 -0.00047 -0.00046 2.06933 R7 2.79920 0.00908 -0.00094 0.03900 0.03805 2.83725 R8 2.06981 -0.00013 -0.00001 -0.00050 -0.00052 2.06930 R9 2.09656 0.00338 0.00000 0.01387 0.01387 2.11043 R10 2.86274 0.00744 -0.00065 0.03385 0.03330 2.89604 R11 3.07378 -0.02522 -0.08858 -0.10313 -0.19181 2.88197 R12 2.11887 -0.00014 0.00001 -0.00061 -0.00061 2.11826 R13 2.12064 0.00028 -0.00002 0.00123 0.00121 2.12185 R14 2.87765 0.00055 -0.00178 0.00682 0.00536 2.88302 R15 2.11887 -0.00015 0.00000 -0.00062 -0.00062 2.11825 R16 2.12057 0.00029 -0.00001 0.00125 0.00124 2.12181 R17 2.87009 0.01195 0.00424 0.04050 0.04495 2.91504 R18 2.09658 0.00376 -0.00001 0.01543 0.01542 2.11200 R19 2.83663 0.00561 0.00003 0.02384 0.02399 2.86062 R20 2.09631 0.00378 -0.00001 0.01550 0.01549 2.11180 R21 2.83633 0.00564 0.00005 0.02392 0.02410 2.86043 R22 2.64922 0.00012 -0.00009 -0.00089 -0.00140 2.64782 R23 2.64915 0.00012 -0.00010 -0.00089 -0.00142 2.64774 R24 2.30596 -0.00015 0.00000 -0.00022 -0.00022 2.30575 R25 2.30594 -0.00014 0.00001 -0.00020 -0.00020 2.30575 A1 2.01085 -0.00120 -0.00112 -0.02764 -0.03140 1.97946 A2 1.94415 -0.00198 0.00183 -0.04275 -0.04347 1.90068 A3 1.80112 0.00170 -0.00097 0.03548 0.03571 1.83683 A4 1.97891 -0.00152 -0.00076 -0.02750 -0.03081 1.94810 A5 1.85995 0.00131 0.00204 0.03596 0.03844 1.89839 A6 1.84981 0.00266 -0.00104 0.04624 0.04576 1.89558 A7 2.01000 -0.00142 -0.00278 -0.01440 -0.01790 1.99211 A8 2.08971 0.00073 0.00138 0.00739 0.00912 2.09884 A9 2.18329 0.00066 0.00135 0.00700 0.00871 2.19200 A10 2.01001 -0.00144 -0.00284 -0.01453 -0.01810 1.99192 A11 2.18315 0.00069 0.00142 0.00717 0.00895 2.19210 A12 2.08985 0.00073 0.00137 0.00736 0.00908 2.09893 A13 2.01021 -0.00120 -0.00110 -0.02748 -0.03116 1.97905 A14 1.94340 -0.00194 0.00188 -0.04253 -0.04318 1.90022 A15 1.80199 0.00166 -0.00105 0.03499 0.03513 1.83712 A16 1.97846 -0.00153 -0.00077 -0.02739 -0.03067 1.94779 A17 1.86053 0.00136 0.00213 0.03610 0.03865 1.89917 A18 1.85057 0.00261 -0.00112 0.04572 0.04516 1.89574 A19 1.90333 0.00048 0.00116 0.00538 0.00680 1.91013 A20 1.90943 0.00073 0.00017 0.01039 0.01078 1.92021 A21 1.93586 -0.00110 -0.00264 -0.01263 -0.01609 1.91977 A22 1.87122 -0.00047 0.00010 -0.00629 -0.00637 1.86485 A23 1.92385 0.00125 0.00228 0.00200 0.00433 1.92819 A24 1.91891 -0.00085 -0.00095 0.00153 0.00109 1.92000 A25 1.93572 -0.00111 -0.00268 -0.01267 -0.01618 1.91955 A26 1.90310 0.00046 0.00116 0.00531 0.00673 1.90983 A27 1.90962 0.00075 0.00019 0.01041 0.01083 1.92044 A28 1.92386 0.00127 0.00231 0.00207 0.00444 1.92830 A29 1.91895 -0.00086 -0.00096 0.00153 0.00108 1.92003 A30 1.87137 -0.00047 0.00009 -0.00627 -0.00635 1.86502 A31 1.91103 0.00082 0.00617 -0.00147 0.00450 1.91554 A32 1.84607 0.00050 -0.00191 0.03138 0.03010 1.87617 A33 1.90603 0.00328 -0.00185 0.04591 0.04377 1.94980 A34 2.00594 -0.00062 -0.00127 -0.03093 -0.03294 1.97300 A35 1.82896 -0.00214 -0.00068 -0.00846 -0.00931 1.81965 A36 1.96513 -0.00150 -0.00023 -0.03236 -0.03420 1.93093 A37 1.91056 0.00089 0.00626 -0.00107 0.00499 1.91555 A38 1.84539 0.00049 -0.00192 0.03149 0.03022 1.87561 A39 1.90528 0.00328 -0.00182 0.04607 0.04396 1.94924 A40 2.00708 -0.00067 -0.00141 -0.03133 -0.03349 1.97359 A41 1.82922 -0.00217 -0.00071 -0.00855 -0.00945 1.81977 A42 1.96552 -0.00148 -0.00016 -0.03238 -0.03418 1.93133 A43 1.90608 0.00183 0.00041 0.00487 0.00496 1.91104 A44 1.93023 0.00124 0.00049 0.00608 0.00687 1.93710 A45 2.33435 -0.00073 -0.00025 -0.00366 -0.00409 2.33025 A46 2.01860 -0.00051 -0.00025 -0.00245 -0.00288 2.01572 A47 1.93029 0.00124 0.00048 0.00605 0.00683 1.93712 A48 2.33424 -0.00073 -0.00024 -0.00365 -0.00407 2.33017 A49 2.01865 -0.00051 -0.00024 -0.00245 -0.00287 2.01578 D1 3.07957 0.00070 -0.00409 0.03846 0.03381 3.11338 D2 -0.04257 0.00176 -0.00103 0.03850 0.03677 -0.00580 D3 -0.91788 -0.00451 -0.00446 -0.06805 -0.07143 -0.98931 D4 2.24316 -0.00345 -0.00140 -0.06801 -0.06847 2.17470 D5 1.05971 -0.00138 -0.00539 -0.01407 -0.01940 1.04030 D6 -2.06243 -0.00032 -0.00233 -0.01403 -0.01644 -2.07887 D7 -1.24466 0.00329 0.00257 0.06723 0.06900 -1.17565 D8 2.99697 0.00317 0.00169 0.06584 0.06655 3.06352 D9 0.87722 0.00446 0.00449 0.06519 0.06855 0.94577 D10 1.05742 -0.00165 0.00199 -0.03707 -0.03432 1.02310 D11 -0.98414 -0.00177 0.00111 -0.03847 -0.03677 -1.02091 D12 -3.10389 -0.00047 0.00391 -0.03912 -0.03477 -3.13866 D13 3.09165 0.00080 0.00341 0.02081 0.02426 3.11591 D14 1.05010 0.00068 0.00253 0.01942 0.02181 1.07191 D15 -1.06965 0.00197 0.00533 0.01877 0.02380 -1.04585 D16 -0.99341 -0.00027 -0.00070 0.00264 0.00215 -0.99126 D17 1.17808 -0.00026 0.00006 -0.01634 -0.01666 1.16142 D18 -2.98644 0.00004 -0.00225 -0.01165 -0.01406 -3.00050 D19 -3.11839 -0.00036 0.00012 0.00005 0.00055 -3.11784 D20 -0.94690 -0.00034 0.00088 -0.01893 -0.01825 -0.96515 D21 1.17176 -0.00004 -0.00143 -0.01424 -0.01566 1.15610 D22 1.05187 -0.00064 0.00050 -0.01048 -0.01003 1.04184 D23 -3.05982 -0.00063 0.00126 -0.02946 -0.02884 -3.08866 D24 -0.94116 -0.00032 -0.00106 -0.02477 -0.02624 -0.96740 D25 0.00011 0.00002 0.00001 0.00010 0.00011 0.00022 D26 -3.12116 0.00115 0.00329 0.00022 0.00338 -3.11778 D27 3.12106 -0.00111 -0.00324 0.00005 -0.00305 3.11801 D28 -0.00021 0.00002 0.00004 0.00017 0.00021 0.00000 D29 -3.08109 -0.00068 0.00415 -0.03779 -0.03311 -3.11420 D30 0.91832 0.00450 0.00447 0.06782 0.07122 0.98953 D31 -1.06029 0.00144 0.00552 0.01464 0.02010 -1.04020 D32 0.04134 -0.00174 0.00105 -0.03789 -0.03616 0.00519 D33 -2.24243 0.00343 0.00137 0.06772 0.06817 -2.17427 D34 2.06214 0.00037 0.00242 0.01454 0.01705 2.07919 D35 -0.87969 -0.00444 -0.00447 -0.06479 -0.06813 -0.94782 D36 1.24196 -0.00327 -0.00253 -0.06680 -0.06855 1.17340 D37 -2.99952 -0.00315 -0.00165 -0.06540 -0.06610 -3.06561 D38 3.10343 0.00045 -0.00396 0.03863 0.03425 3.13769 D39 -1.05811 0.00163 -0.00202 0.03661 0.03383 -1.02427 D40 0.98361 0.00175 -0.00114 0.03801 0.03629 1.01990 D41 1.06826 -0.00201 -0.00543 -0.01916 -0.02428 1.04398 D42 -3.09328 -0.00084 -0.00349 -0.02118 -0.02470 -3.11798 D43 -1.05156 -0.00072 -0.00261 -0.01978 -0.02224 -1.07381 D44 0.99198 0.00029 0.00074 -0.00257 -0.00206 0.98992 D45 -1.17884 0.00025 -0.00014 0.01622 0.01645 -1.16239 D46 2.98536 -0.00004 0.00227 0.01157 0.01397 2.99933 D47 3.11693 0.00037 -0.00005 0.00010 -0.00033 3.11661 D48 0.94612 0.00033 -0.00093 0.01890 0.01818 0.96430 D49 -1.17288 0.00005 0.00148 0.01424 0.01570 -1.15717 D50 -1.05317 0.00065 -0.00043 0.01065 0.01029 -1.04288 D51 3.05920 0.00062 -0.00131 0.02944 0.02879 3.08799 D52 0.94021 0.00033 0.00110 0.02478 0.02632 0.96653 D53 0.00171 -0.00002 -0.00004 -0.00030 -0.00035 0.00136 D54 -2.10771 -0.00072 -0.00128 -0.00002 -0.00108 -2.10879 D55 2.11605 -0.00038 -0.00221 0.00548 0.00336 2.11940 D56 2.11151 0.00069 0.00121 -0.00052 0.00046 2.11198 D57 0.00209 -0.00001 -0.00003 -0.00024 -0.00027 0.00182 D58 -2.05733 0.00033 -0.00096 0.00526 0.00417 -2.05317 D59 -2.11246 0.00035 0.00213 -0.00610 -0.00405 -2.11651 D60 2.06130 -0.00035 0.00089 -0.00581 -0.00479 2.05651 D61 0.00188 -0.00001 -0.00004 -0.00031 -0.00035 0.00153 D62 0.00103 0.00000 -0.00001 -0.00006 -0.00008 0.00095 D63 -2.07285 -0.00083 -0.00117 -0.01909 -0.02016 -2.09301 D64 2.04260 0.00308 0.00047 0.04846 0.04856 2.09115 D65 2.07537 0.00083 0.00117 0.01878 0.01986 2.09523 D66 0.00149 -0.00001 0.00001 -0.00025 -0.00023 0.00126 D67 -2.16625 0.00391 0.00165 0.06730 0.06849 -2.09776 D68 -2.04150 -0.00306 -0.00044 -0.04825 -0.04833 -2.08983 D69 2.16781 -0.00390 -0.00160 -0.06728 -0.06842 2.09939 D70 0.00007 0.00002 0.00004 0.00027 0.00030 0.00037 D71 -2.04564 -0.00083 -0.00504 -0.00888 -0.01401 -2.05965 D72 1.10105 -0.00024 -0.00395 0.00307 -0.00109 1.09996 D73 0.00032 0.00055 0.00089 0.00680 0.00753 0.00785 D74 -3.13618 0.00115 0.00198 0.01876 0.02045 -3.11573 D75 2.19244 -0.00267 -0.00132 -0.05792 -0.05842 2.13402 D76 -0.94406 -0.00207 -0.00023 -0.04596 -0.04549 -0.98955 D77 2.04475 0.00086 0.00507 0.00891 0.01407 2.05882 D78 -1.10172 0.00026 0.00396 -0.00295 0.00122 -1.10050 D79 -0.00044 -0.00058 -0.00096 -0.00726 -0.00806 -0.00850 D80 3.13627 -0.00119 -0.00207 -0.01912 -0.02090 3.11538 D81 -2.19442 0.00270 0.00140 0.05817 0.05875 -2.13567 D82 0.94230 0.00209 0.00030 0.04631 0.04591 0.98820 D83 0.00066 0.00095 0.00155 0.01184 0.01320 0.01385 D84 -3.13702 0.00144 0.00244 0.02134 0.02352 -3.11350 D85 -0.00061 -0.00094 -0.00153 -0.01165 -0.01298 -0.01359 D86 3.13690 -0.00142 -0.00240 -0.02124 -0.02338 3.11352 Item Value Threshold Converged? Maximum Force 0.025548 0.000450 NO RMS Force 0.003702 0.000300 NO Maximum Displacement 0.118836 0.001800 NO RMS Displacement 0.032766 0.001200 NO Predicted change in Energy=-1.234350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116954 1.286545 -0.029421 2 6 0 -2.328433 0.673436 -0.670041 3 6 0 -2.328789 -0.672158 -0.671192 4 6 0 -1.117605 -1.286775 -0.031261 5 1 0 -1.115497 2.402820 -0.060547 6 1 0 -3.105439 1.311340 -1.104154 7 1 0 -3.106062 -1.308988 -1.106362 8 1 0 -1.117335 -2.403096 -0.063676 9 6 0 -0.994675 0.761594 1.405109 10 1 0 -1.845755 1.154233 2.019923 11 1 0 -0.049692 1.144546 1.875331 12 6 0 -0.996212 -0.764032 1.404225 13 1 0 -1.849160 -1.155782 2.017002 14 1 0 -0.052749 -1.149453 1.875430 15 6 0 0.068581 -0.770972 -0.839197 16 6 0 0.068399 0.771599 -0.838696 17 1 0 -0.007954 -1.208140 -1.864920 18 1 0 -0.009508 1.209980 -1.863681 19 8 0 2.110392 0.000328 0.165873 20 6 0 1.387762 1.144529 -0.197280 21 6 0 1.387923 -1.143858 -0.197469 22 8 0 1.934248 -2.208153 0.042463 23 8 0 1.934027 2.208811 0.042846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501325 0.000000 3 C 2.391010 1.345594 0.000000 4 C 2.573320 2.390935 1.501410 0.000000 5 H 1.116710 2.198515 3.361614 3.689712 0.000000 6 H 2.260473 1.095041 2.173684 3.442787 2.498062 7 H 3.442839 2.173726 1.095024 2.260596 4.339769 8 H 3.689800 3.361471 2.198373 1.116792 4.805918 9 C 1.532450 2.468387 2.854213 2.504813 2.203718 10 H 2.179098 2.774897 3.288028 3.270486 2.533891 11 H 2.187989 3.448699 3.870333 3.269075 2.542995 12 C 2.504952 2.853717 2.468108 1.532519 3.491238 13 H 3.269393 3.285717 2.773144 2.178925 4.185466 14 H 3.270333 3.870540 3.448689 2.188206 4.182833 15 C 2.508905 2.803676 2.405279 1.525073 3.475815 16 C 1.524847 2.404763 2.803391 2.509075 2.160557 17 H 3.289741 3.217559 2.664308 2.144718 4.185863 18 H 2.144017 2.662719 3.216137 3.289290 2.428450 19 O 3.479692 4.566727 4.567192 3.480727 4.028597 20 C 2.514349 3.775650 4.163855 3.495091 2.805049 21 C 3.494210 4.163794 3.776355 2.515098 4.343361 22 O 4.639819 5.194388 4.587163 3.188758 5.529253 23 O 3.188148 4.586301 5.194365 4.640805 3.057439 6 7 8 9 10 6 H 0.000000 7 H 2.620328 0.000000 8 H 4.339607 2.497859 0.000000 9 C 3.324748 3.879788 3.491081 0.000000 10 H 3.372143 4.174864 4.186475 1.120937 0.000000 11 H 4.271153 4.924604 4.181552 1.122833 1.801900 12 C 3.879171 3.324377 2.203618 1.525628 2.186447 13 H 4.172115 3.370263 2.533887 2.186524 2.310019 14 H 4.924667 4.270744 2.542655 2.181864 2.922793 15 C 3.805342 3.230974 2.161402 2.918250 3.942799 16 C 3.230331 3.804956 3.476394 2.482919 3.461517 17 H 4.064599 3.191215 2.429636 3.942913 4.904114 18 H 3.189349 4.062927 4.185884 3.443340 4.296195 19 O 5.525995 5.526688 4.030802 3.428801 4.518861 20 C 4.586840 5.200060 4.344998 2.896601 3.920678 21 C 5.200036 4.587946 2.807116 3.446125 4.544747 22 O 6.253000 5.247191 3.059645 4.388029 5.431797 23 O 5.245692 6.252846 5.530990 3.539420 4.394056 11 12 13 14 15 11 H 0.000000 12 C 2.181860 0.000000 13 H 2.923981 1.120930 0.000000 14 H 2.294001 1.122812 1.801992 0.000000 15 C 3.324434 2.483298 3.461745 2.743568 0.000000 16 C 2.742075 2.919290 3.942948 3.327401 1.542572 17 H 4.418864 3.444008 4.296755 3.741079 1.117623 18 H 3.739801 3.943288 4.903147 4.421509 2.231555 19 O 2.982859 3.430562 4.521208 2.987267 2.402928 20 C 2.522299 3.448298 4.546663 3.410800 2.412766 21 C 3.405881 2.897204 3.922082 2.524376 1.513777 22 O 4.305347 3.539418 4.395505 2.903234 2.514663 23 O 2.902724 4.390610 5.434177 4.310868 3.624500 16 17 18 19 20 16 C 0.000000 17 H 2.231218 0.000000 18 H 1.117516 2.418121 0.000000 19 O 2.402863 3.173626 3.174322 0.000000 20 C 1.513673 3.203763 2.175669 1.401168 0.000000 21 C 2.412734 2.175545 3.204626 1.401121 2.288387 22 O 3.624466 2.900049 4.369806 2.218929 3.405378 23 O 2.514609 4.368800 2.899971 2.218927 1.220148 21 22 23 21 C 0.000000 22 O 1.220149 0.000000 23 O 3.405344 4.416964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113985 1.286956 -0.014712 2 6 0 -2.332535 0.674347 -0.642266 3 6 0 -2.333461 -0.671246 -0.643402 4 6 0 -1.115723 -1.286363 -0.016523 5 1 0 -1.112400 2.403231 -0.045862 6 1 0 -3.113898 1.312571 -1.068007 7 1 0 -3.115631 -1.307756 -1.070185 8 1 0 -1.116265 -2.402685 -0.048929 9 6 0 -0.976509 0.761961 1.418426 10 1 0 -1.820768 1.154955 2.042350 11 1 0 -0.026367 1.144522 1.878458 12 6 0 -0.978689 -0.763665 1.417570 13 1 0 -1.825163 -1.155058 2.039485 14 1 0 -0.030375 -1.149476 1.878610 15 6 0 0.061922 -0.771056 -0.837168 16 6 0 0.062387 0.771515 -0.836678 17 1 0 -0.025815 -1.208197 -1.862005 18 1 0 -0.026353 1.209924 -1.860770 19 8 0 2.114740 -0.000599 0.145887 20 6 0 1.388723 1.143900 -0.209486 21 6 0 1.387932 -1.144486 -0.209657 22 8 0 1.936363 -2.209008 0.024397 23 8 0 1.937980 2.207956 0.024744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930059 0.9181193 0.6839272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5544895049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Product\JHooton_exo_ProductOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000024 0.004835 0.000134 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.157958950196 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.004342835 0.003328690 0.003606486 2 6 -0.005580872 -0.001268904 0.000627570 3 6 -0.005451557 0.001289975 0.000639950 4 6 -0.004261997 -0.003339908 0.003546514 5 1 -0.002947174 0.001763342 0.002173607 6 1 0.000833611 -0.000085869 0.001666372 7 1 0.000833775 0.000081066 0.001665774 8 1 -0.002866690 -0.001687817 0.002120129 9 6 -0.002897552 0.000343506 0.002996759 10 1 0.000129049 -0.000618214 -0.001276034 11 1 -0.000581987 0.000275043 -0.001648346 12 6 -0.002847280 -0.000328244 0.002891823 13 1 0.000140492 0.000625002 -0.001252643 14 1 -0.000580208 -0.000275069 -0.001666311 15 6 0.010051864 -0.002178113 -0.001034733 16 6 0.010154989 0.002108662 -0.001035759 17 1 0.004340369 0.001843970 -0.003466350 18 1 0.004393896 -0.001866474 -0.003570342 19 8 -0.002915578 0.000015230 -0.002298104 20 6 0.003523298 -0.002782949 -0.002173642 21 6 0.003399880 0.002753030 -0.002181534 22 8 -0.001263490 0.000578871 -0.000162437 23 8 -0.001264001 -0.000574822 -0.000168749 ------------------------------------------------------------------- Cartesian Forces: Max 0.010154989 RMS 0.002911721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017409450 RMS 0.002366520 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.19D-03 DEPred=-1.23D-02 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 8.4853D-01 1.3817D+00 Trust test= 7.45D-01 RLast= 4.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00750 0.00881 0.00918 0.01252 Eigenvalues --- 0.01480 0.01876 0.02104 0.02186 0.02955 Eigenvalues --- 0.03210 0.03691 0.04201 0.04310 0.04552 Eigenvalues --- 0.04966 0.05116 0.05163 0.05313 0.05450 Eigenvalues --- 0.05689 0.06411 0.07698 0.07925 0.07971 Eigenvalues --- 0.08017 0.08143 0.08784 0.09563 0.10185 Eigenvalues --- 0.12113 0.15536 0.15998 0.16005 0.16353 Eigenvalues --- 0.19214 0.21940 0.24936 0.24996 0.25415 Eigenvalues --- 0.27373 0.27996 0.28983 0.30423 0.30731 Eigenvalues --- 0.30996 0.31342 0.31372 0.31437 0.31495 Eigenvalues --- 0.32445 0.32658 0.32664 0.32672 0.32878 Eigenvalues --- 0.34208 0.34252 0.39916 0.42104 0.44045 Eigenvalues --- 0.50289 0.95270 0.95285 RFO step: Lambda=-3.43635948D-03 EMin= 5.60977964D-03 Quartic linear search produced a step of -0.08519. Iteration 1 RMS(Cart)= 0.02444929 RMS(Int)= 0.00029516 Iteration 2 RMS(Cart)= 0.00029632 RMS(Int)= 0.00011971 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83709 0.00337 -0.00325 0.00948 0.00622 2.84331 R2 2.11028 0.00170 -0.00119 0.00515 0.00396 2.11424 R3 2.89591 -0.00016 -0.00285 0.00095 -0.00192 2.89399 R4 2.88154 0.01741 0.01664 0.00885 0.02551 2.90706 R5 2.54280 0.00000 -0.00017 -0.00090 -0.00112 2.54169 R6 2.06933 -0.00130 0.00004 -0.00341 -0.00337 2.06596 R7 2.83725 0.00333 -0.00324 0.00938 0.00613 2.84338 R8 2.06930 -0.00130 0.00004 -0.00342 -0.00338 2.06592 R9 2.11043 0.00162 -0.00118 0.00495 0.00377 2.11420 R10 2.89604 -0.00019 -0.00284 0.00086 -0.00198 2.89406 R11 2.88197 0.01714 0.01634 0.00742 0.02379 2.90576 R12 2.11826 -0.00101 0.00005 -0.00289 -0.00284 2.11542 R13 2.12185 -0.00109 -0.00010 -0.00306 -0.00316 2.11868 R14 2.88302 0.00019 -0.00046 0.00143 0.00094 2.88396 R15 2.11825 -0.00101 0.00005 -0.00289 -0.00283 2.11542 R16 2.12181 -0.00109 -0.00011 -0.00307 -0.00317 2.11863 R17 2.91504 0.00180 -0.00383 0.01018 0.00645 2.92149 R18 2.11200 0.00216 -0.00131 0.00647 0.00515 2.11715 R19 2.86062 -0.00136 -0.00204 -0.00238 -0.00442 2.85620 R20 2.11180 0.00224 -0.00132 0.00667 0.00535 2.11715 R21 2.86043 -0.00129 -0.00205 -0.00211 -0.00416 2.85627 R22 2.64782 -0.00217 0.00012 -0.00559 -0.00549 2.64234 R23 2.64774 -0.00214 0.00012 -0.00555 -0.00545 2.64228 R24 2.30575 -0.00110 0.00002 -0.00104 -0.00103 2.30472 R25 2.30575 -0.00110 0.00002 -0.00104 -0.00102 2.30472 A1 1.97946 -0.00028 0.00267 -0.01378 -0.01176 1.96770 A2 1.90068 -0.00363 0.00370 -0.02969 -0.02597 1.87471 A3 1.83683 0.00325 -0.00304 0.02700 0.02387 1.86070 A4 1.94810 -0.00020 0.00262 -0.01602 -0.01362 1.93447 A5 1.89839 0.00037 -0.00327 0.02744 0.02424 1.92263 A6 1.89558 0.00078 -0.00390 0.00902 0.00525 1.90083 A7 1.99211 0.00037 0.00152 -0.00153 -0.00001 1.99209 A8 2.09884 -0.00102 -0.00078 -0.00364 -0.00453 2.09431 A9 2.19200 0.00066 -0.00074 0.00563 0.00478 2.19678 A10 1.99192 0.00043 0.00154 -0.00136 0.00017 1.99209 A11 2.19210 0.00063 -0.00076 0.00560 0.00473 2.19682 A12 2.09893 -0.00105 -0.00077 -0.00378 -0.00466 2.09427 A13 1.97905 -0.00026 0.00265 -0.01348 -0.01145 1.96760 A14 1.90022 -0.00365 0.00368 -0.02945 -0.02576 1.87447 A15 1.83712 0.00328 -0.00299 0.02697 0.02390 1.86102 A16 1.94779 -0.00018 0.00261 -0.01581 -0.01342 1.93437 A17 1.89917 0.00029 -0.00329 0.02658 0.02336 1.92253 A18 1.89574 0.00081 -0.00385 0.00905 0.00533 1.90107 A19 1.91013 -0.00040 -0.00058 -0.00393 -0.00451 1.90562 A20 1.92021 -0.00117 -0.00092 -0.00803 -0.00894 1.91126 A21 1.91977 0.00085 0.00137 -0.00062 0.00074 1.92051 A22 1.86485 0.00060 0.00054 0.00683 0.00735 1.87220 A23 1.92819 -0.00054 -0.00037 -0.00112 -0.00147 1.92671 A24 1.92000 0.00064 -0.00009 0.00692 0.00680 1.92680 A25 1.91955 0.00089 0.00138 -0.00037 0.00100 1.92054 A26 1.90983 -0.00040 -0.00057 -0.00395 -0.00452 1.90530 A27 1.92044 -0.00120 -0.00092 -0.00808 -0.00899 1.91145 A28 1.92830 -0.00058 -0.00038 -0.00133 -0.00169 1.92661 A29 1.92003 0.00065 -0.00009 0.00701 0.00689 1.92692 A30 1.86502 0.00060 0.00054 0.00676 0.00727 1.87230 A31 1.91554 -0.00157 -0.00038 -0.00290 -0.00330 1.91223 A32 1.87617 0.00213 -0.00256 0.03182 0.02937 1.90554 A33 1.94980 0.00270 -0.00373 0.02224 0.01851 1.96831 A34 1.97300 -0.00081 0.00281 -0.02432 -0.02162 1.95138 A35 1.81965 -0.00056 0.00079 -0.00268 -0.00192 1.81773 A36 1.93093 -0.00194 0.00291 -0.02524 -0.02273 1.90820 A37 1.91555 -0.00163 -0.00043 -0.00312 -0.00356 1.91200 A38 1.87561 0.00217 -0.00257 0.03234 0.02988 1.90549 A39 1.94924 0.00275 -0.00375 0.02285 0.01910 1.96834 A40 1.97359 -0.00083 0.00285 -0.02494 -0.02220 1.95139 A41 1.81977 -0.00056 0.00081 -0.00283 -0.00206 1.81771 A42 1.93133 -0.00195 0.00291 -0.02534 -0.02286 1.90847 A43 1.91104 0.00102 -0.00042 0.00190 0.00148 1.91251 A44 1.93710 0.00003 -0.00059 0.00184 0.00128 1.93838 A45 2.33025 -0.00090 0.00035 -0.00412 -0.00378 2.32647 A46 2.01572 0.00087 0.00025 0.00224 0.00247 2.01819 A47 1.93712 0.00006 -0.00058 0.00184 0.00129 1.93841 A48 2.33017 -0.00091 0.00035 -0.00410 -0.00377 2.32640 A49 2.01578 0.00085 0.00024 0.00222 0.00245 2.01823 D1 3.11338 0.00189 -0.00288 0.02917 0.02604 3.13942 D2 -0.00580 0.00141 -0.00313 0.00796 0.00471 -0.00109 D3 -0.98931 -0.00136 0.00608 -0.02446 -0.01836 -1.00766 D4 2.17470 -0.00184 0.00583 -0.04568 -0.03968 2.13501 D5 1.04030 -0.00050 0.00165 -0.01412 -0.01266 1.02765 D6 -2.07887 -0.00098 0.00140 -0.03534 -0.03399 -2.11286 D7 -1.17565 0.00183 -0.00588 0.02755 0.02162 -1.15404 D8 3.06352 0.00203 -0.00567 0.02625 0.02053 3.08405 D9 0.94577 0.00144 -0.00584 0.02324 0.01737 0.96314 D10 1.02310 -0.00135 0.00292 -0.02353 -0.02056 1.00254 D11 -1.02091 -0.00116 0.00313 -0.02482 -0.02165 -1.04256 D12 -3.13866 -0.00175 0.00296 -0.02784 -0.02480 3.11972 D13 3.11591 -0.00052 -0.00207 0.00648 0.00445 3.12036 D14 1.07191 -0.00032 -0.00186 0.00519 0.00336 1.07527 D15 -1.04585 -0.00091 -0.00203 0.00217 0.00021 -1.04564 D16 -0.99126 0.00158 -0.00018 0.01328 0.01318 -0.97808 D17 1.16142 0.00094 0.00142 0.00137 0.00274 1.16416 D18 -3.00050 0.00165 0.00120 0.00532 0.00670 -2.99381 D19 -3.11784 -0.00014 -0.00005 -0.00038 -0.00056 -3.11840 D20 -0.96515 -0.00077 0.00156 -0.01229 -0.01101 -0.97616 D21 1.15610 -0.00007 0.00133 -0.00834 -0.00705 1.14905 D22 1.04184 -0.00058 0.00085 -0.00296 -0.00210 1.03975 D23 -3.08866 -0.00122 0.00246 -0.01487 -0.01254 -3.10120 D24 -0.96740 -0.00051 0.00224 -0.01092 -0.00858 -0.97598 D25 0.00022 0.00000 -0.00001 0.00017 0.00016 0.00038 D26 -3.11778 -0.00049 -0.00029 -0.02246 -0.02274 -3.14052 D27 3.11801 0.00048 0.00026 0.02256 0.02281 3.14082 D28 0.00000 -0.00001 -0.00002 -0.00007 -0.00009 -0.00009 D29 -3.11420 -0.00187 0.00282 -0.02899 -0.02592 -3.14012 D30 0.98953 0.00135 -0.00607 0.02387 0.01779 1.00732 D31 -1.04020 0.00045 -0.00171 0.01341 0.01189 -1.02831 D32 0.00519 -0.00139 0.00308 -0.00754 -0.00435 0.00083 D33 -2.17427 0.00183 -0.00581 0.04531 0.03935 -2.13492 D34 2.07919 0.00093 -0.00145 0.03485 0.03346 2.11264 D35 -0.94782 -0.00142 0.00580 -0.02217 -0.01635 -0.96417 D36 1.17340 -0.00182 0.00584 -0.02659 -0.02071 1.15270 D37 -3.06561 -0.00203 0.00563 -0.02543 -0.01975 -3.08536 D38 3.13769 0.00174 -0.00292 0.02809 0.02510 -3.12040 D39 -1.02427 0.00133 -0.00288 0.02367 0.02074 -1.00353 D40 1.01990 0.00113 -0.00309 0.02483 0.02170 1.04160 D41 1.04398 0.00097 0.00207 -0.00100 0.00100 1.04499 D42 -3.11798 0.00056 0.00210 -0.00543 -0.00336 -3.12133 D43 -1.07381 0.00035 0.00189 -0.00426 -0.00240 -1.07620 D44 0.98992 -0.00156 0.00018 -0.01269 -0.01258 0.97734 D45 -1.16239 -0.00096 -0.00140 -0.00134 -0.00268 -1.16507 D46 2.99933 -0.00163 -0.00119 -0.00475 -0.00610 2.99323 D47 3.11661 0.00015 0.00003 0.00092 0.00108 3.11768 D48 0.96430 0.00075 -0.00155 0.01227 0.01098 0.97527 D49 -1.15717 0.00009 -0.00134 0.00886 0.00756 -1.14961 D50 -1.04288 0.00060 -0.00088 0.00328 0.00238 -1.04050 D51 3.08799 0.00120 -0.00245 0.01462 0.01228 3.10028 D52 0.96653 0.00053 -0.00224 0.01121 0.00887 0.97540 D53 0.00136 0.00000 0.00003 -0.00062 -0.00059 0.00078 D54 -2.10879 0.00030 0.00009 0.00541 0.00549 -2.10330 D55 2.11940 -0.00049 -0.00029 -0.00638 -0.00669 2.11272 D56 2.11198 -0.00030 -0.00004 -0.00665 -0.00668 2.10530 D57 0.00182 -0.00001 0.00002 -0.00062 -0.00060 0.00122 D58 -2.05317 -0.00080 -0.00036 -0.01241 -0.01278 -2.06595 D59 -2.11651 0.00049 0.00035 0.00531 0.00568 -2.11084 D60 2.05651 0.00079 0.00041 0.01134 0.01176 2.06827 D61 0.00153 0.00000 0.00003 -0.00046 -0.00043 0.00110 D62 0.00095 -0.00002 0.00001 -0.00035 -0.00034 0.00061 D63 -2.09301 -0.00109 0.00172 -0.02283 -0.02111 -2.11412 D64 2.09115 0.00209 -0.00414 0.02333 0.01914 2.11030 D65 2.09523 0.00106 -0.00169 0.02202 0.02033 2.11556 D66 0.00126 -0.00002 0.00002 -0.00046 -0.00044 0.00083 D67 -2.09776 0.00316 -0.00583 0.04570 0.03982 -2.05794 D68 -2.08983 -0.00209 0.00412 -0.02351 -0.01934 -2.10917 D69 2.09939 -0.00317 0.00583 -0.04599 -0.04011 2.05928 D70 0.00037 0.00001 -0.00003 0.00017 0.00014 0.00051 D71 -2.05965 0.00087 0.00119 -0.00901 -0.00784 -2.06749 D72 1.09996 0.00105 0.00009 -0.00620 -0.00616 1.09380 D73 0.00785 0.00005 -0.00064 -0.00282 -0.00348 0.00436 D74 -3.11573 0.00022 -0.00174 0.00000 -0.00180 -3.11753 D75 2.13402 -0.00230 0.00498 -0.04690 -0.04171 2.09231 D76 -0.98955 -0.00212 0.00388 -0.04409 -0.04003 -1.02958 D77 2.05882 -0.00094 -0.00120 0.00868 0.00750 2.06632 D78 -1.10050 -0.00109 -0.00010 0.00566 0.00562 -1.09488 D79 -0.00850 -0.00007 0.00069 0.00253 0.00324 -0.00526 D80 3.11538 -0.00022 0.00178 -0.00049 0.00136 3.11673 D81 -2.13567 0.00231 -0.00500 0.04756 0.04233 -2.09334 D82 0.98820 0.00216 -0.00391 0.04455 0.04044 1.02865 D83 0.01385 0.00011 -0.00112 -0.00440 -0.00558 0.00827 D84 -3.11350 0.00025 -0.00200 -0.00191 -0.00400 -3.11750 D85 -0.01359 -0.00010 0.00111 0.00452 0.00568 -0.00791 D86 3.11352 -0.00026 0.00199 0.00218 0.00426 3.11778 Item Value Threshold Converged? Maximum Force 0.017409 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.101119 0.001800 NO RMS Displacement 0.024513 0.001200 NO Predicted change in Energy=-1.746737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115663 1.287949 -0.033332 2 6 0 -2.340802 0.673202 -0.653802 3 6 0 -2.340729 -0.671801 -0.655149 4 6 0 -1.115728 -1.287669 -0.035426 5 1 0 -1.139059 2.406434 -0.046534 6 1 0 -3.130916 1.314094 -1.054038 7 1 0 -3.130770 -1.312004 -1.056577 8 1 0 -1.139418 -2.406106 -0.050280 9 6 0 -1.015626 0.762069 1.401499 10 1 0 -1.879383 1.152069 1.997279 11 1 0 -0.079041 1.152028 1.878716 12 6 0 -1.016325 -0.764054 1.400313 13 1 0 -1.881200 -1.154076 1.994451 14 1 0 -0.080686 -1.155726 1.877923 15 6 0 0.090057 -0.772605 -0.838665 16 6 0 0.090186 0.773380 -0.838107 17 1 0 0.044665 -1.188396 -1.878012 18 1 0 0.044003 1.189939 -1.877108 19 8 0 2.139163 -0.000182 0.142691 20 6 0 1.414043 1.142461 -0.209033 21 6 0 1.413492 -1.142388 -0.209200 22 8 0 1.959004 -2.207466 0.026317 23 8 0 1.960250 2.207204 0.026379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504614 0.000000 3 C 2.393337 1.345003 0.000000 4 C 2.575619 2.393368 1.504652 0.000000 5 H 1.118808 2.194780 3.360054 3.694194 0.000000 6 H 2.259152 1.093257 2.174233 3.444956 2.485109 7 H 3.444916 2.174240 1.093238 2.259145 4.337498 8 H 3.694170 3.360015 2.194728 1.118786 4.812542 9 C 1.531436 2.447090 2.835786 2.505234 2.194532 10 H 2.173732 2.733213 3.251879 3.266096 2.509717 11 H 2.179218 3.429065 3.855134 3.269676 2.530565 12 C 2.505179 2.835371 2.446933 1.531470 3.487180 13 H 3.265185 3.250142 2.732057 2.173521 4.170566 14 H 3.270416 3.855222 3.429057 2.179364 4.184814 15 C 2.519565 2.834362 2.439787 1.537661 3.499213 16 C 1.538348 2.440022 2.833967 2.519216 2.191916 17 H 3.298710 3.264152 2.729903 2.179792 4.204559 18 H 2.180354 2.729613 3.262853 3.297774 2.496097 19 O 3.504877 4.599776 4.599680 3.504806 4.071160 20 C 2.539971 3.810103 4.193910 3.512181 2.853483 21 C 3.511993 4.193896 3.809790 2.539342 4.374485 22 O 4.655649 5.220071 4.616316 3.209956 5.558001 23 O 3.210894 4.616802 5.220304 4.656136 3.106561 6 7 8 9 10 6 H 0.000000 7 H 2.626100 0.000000 8 H 4.337451 2.484991 0.000000 9 C 3.287681 3.849383 3.487164 0.000000 10 H 3.301987 4.118697 4.171409 1.119433 0.000000 11 H 4.235712 4.899026 4.183986 1.121158 1.804241 12 C 3.848900 3.287467 2.194471 1.526123 2.184666 13 H 4.116666 3.300779 2.509729 2.184587 2.306147 14 H 4.899011 4.235414 2.530283 2.186099 2.928391 15 C 3.843874 3.272944 2.191229 2.931909 3.952929 16 C 3.273300 3.843321 3.498818 2.497755 3.473042 17 H 4.126222 3.282289 2.495091 3.960268 4.919107 18 H 3.282220 4.124582 4.203490 3.472052 4.325704 19 O 5.561764 5.561593 4.071216 3.481137 4.573389 20 C 4.626029 5.234316 4.374665 2.939694 3.964159 21 C 5.234472 4.625704 2.852996 3.481654 4.579968 22 O 6.282980 5.280182 3.105728 4.422407 5.468490 23 O 5.280617 6.283002 5.558457 3.582626 4.443032 11 12 13 14 15 11 H 0.000000 12 C 2.186033 0.000000 13 H 2.929041 1.119431 0.000000 14 H 2.307754 1.121133 1.804281 0.000000 15 C 3.334212 2.497434 3.472452 2.748779 0.000000 16 C 2.748298 2.932336 3.952826 3.335786 1.545986 17 H 4.427854 3.471769 4.325055 3.758169 1.120350 18 H 3.758031 3.960287 4.918310 4.429215 2.220825 19 O 3.043321 3.481698 4.574254 3.045331 2.399694 20 C 2.566728 3.483028 4.581272 3.445470 2.411816 21 C 3.442585 2.938992 3.963736 2.566871 1.511439 22 O 4.344101 3.581046 4.441886 2.948719 2.509977 23 O 2.950129 4.424485 5.470671 4.347750 3.622870 16 17 18 19 20 16 C 0.000000 17 H 2.220820 0.000000 18 H 1.120347 2.378335 0.000000 19 O 2.399723 3.143567 3.144149 0.000000 20 C 1.511473 3.177040 2.159106 1.398264 0.000000 21 C 2.411811 2.158875 3.177605 1.398235 2.284850 22 O 3.622866 2.886117 4.339656 2.217679 3.402115 23 O 2.510045 4.338925 2.886191 2.217678 1.219606 21 22 23 21 C 0.000000 22 O 1.219607 0.000000 23 O 3.402090 4.414670 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120368 1.288162 -0.030361 2 6 0 -2.343318 0.673580 -0.655298 3 6 0 -2.343472 -0.671423 -0.656545 4 6 0 -1.120871 -1.287456 -0.032266 5 1 0 -1.143522 2.406650 -0.043732 6 1 0 -3.131840 1.314579 -1.058491 7 1 0 -3.132139 -1.311520 -1.060836 8 1 0 -1.144698 -2.405890 -0.047123 9 6 0 -1.025712 0.762371 1.404867 10 1 0 -1.891592 1.152565 1.997430 11 1 0 -0.090825 1.152204 1.885506 12 6 0 -1.026670 -0.763751 1.403791 13 1 0 -1.893796 -1.153580 1.994766 14 1 0 -0.092866 -1.155549 1.884877 15 6 0 0.087957 -0.772660 -0.831092 16 6 0 0.088350 0.773325 -0.830647 17 1 0 0.046324 -1.188520 -1.870569 18 1 0 0.046070 1.189815 -1.869843 19 8 0 2.133564 -0.000517 0.157754 20 6 0 1.409943 1.142225 -0.196725 21 6 0 1.408998 -1.142625 -0.196725 22 8 0 1.953455 -2.207779 0.040879 23 8 0 1.955463 2.206891 0.040620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970502 0.9040638 0.6752692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5011168752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Product\JHooton_exo_ProductOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000042 0.005819 -0.000058 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159793490865 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000583199 0.001327823 -0.001674101 2 6 0.000379258 -0.001158833 -0.001051880 3 6 0.000345642 0.001167251 -0.001009485 4 6 -0.000879107 -0.001431350 -0.001492308 5 1 -0.000218236 -0.000290964 -0.000165359 6 1 0.000172601 0.000302490 0.000612876 7 1 0.000163847 -0.000308145 0.000604777 8 1 -0.000240293 0.000245747 -0.000149769 9 6 0.000693391 -0.000764684 0.002431295 10 1 -0.000225466 -0.000211523 -0.000217686 11 1 0.000099318 -0.000191076 -0.000351967 12 6 0.000643743 0.000762823 0.002455591 13 1 -0.000220980 0.000205222 -0.000191197 14 1 0.000106464 0.000193456 -0.000357609 15 6 -0.000835996 -0.001939888 0.001099290 16 6 -0.001085851 0.002084227 0.001298327 17 1 0.000829079 0.000529349 -0.000461119 18 1 0.000826602 -0.000519129 -0.000421541 19 8 0.000391839 0.000013273 -0.000852418 20 6 -0.000160366 -0.000275314 -0.000281188 21 6 -0.000091098 0.000265143 -0.000284354 22 8 -0.000050476 -0.000740057 0.000232117 23 8 -0.000060716 0.000734161 0.000227709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455591 RMS 0.000838930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038879 RMS 0.000348091 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= -1.83D-03 DEPred=-1.75D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.4270D+00 5.8980D-01 Trust test= 1.05D+00 RLast= 1.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00749 0.00881 0.00920 0.01215 Eigenvalues --- 0.01454 0.01877 0.02106 0.02199 0.02865 Eigenvalues --- 0.03200 0.03664 0.03814 0.04306 0.04596 Eigenvalues --- 0.04793 0.05105 0.05177 0.05302 0.05502 Eigenvalues --- 0.05726 0.06319 0.07686 0.07962 0.07983 Eigenvalues --- 0.08002 0.08397 0.08720 0.09374 0.10110 Eigenvalues --- 0.12201 0.15619 0.15969 0.16000 0.16421 Eigenvalues --- 0.19203 0.21911 0.24912 0.24995 0.25386 Eigenvalues --- 0.27450 0.28003 0.29666 0.30412 0.30727 Eigenvalues --- 0.30982 0.31342 0.31382 0.31437 0.31568 Eigenvalues --- 0.32500 0.32654 0.32664 0.32669 0.32994 Eigenvalues --- 0.34208 0.34258 0.40487 0.42928 0.44047 Eigenvalues --- 0.50314 0.95271 0.95429 RFO step: Lambda=-1.98476087D-04 EMin= 5.60094809D-03 Quartic linear search produced a step of 0.06193. Iteration 1 RMS(Cart)= 0.00524102 RMS(Int)= 0.00005359 Iteration 2 RMS(Cart)= 0.00004764 RMS(Int)= 0.00002486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84331 -0.00004 0.00038 0.00013 0.00052 2.84383 R2 2.11424 -0.00028 0.00025 -0.00062 -0.00038 2.11386 R3 2.89399 0.00203 -0.00012 0.00798 0.00786 2.90186 R4 2.90706 -0.00044 0.00158 -0.00769 -0.00612 2.90094 R5 2.54169 -0.00035 -0.00007 -0.00147 -0.00153 2.54016 R6 2.06596 -0.00017 -0.00021 -0.00062 -0.00082 2.06513 R7 2.84338 -0.00005 0.00038 0.00009 0.00048 2.84386 R8 2.06592 -0.00016 -0.00021 -0.00058 -0.00079 2.06513 R9 2.11420 -0.00024 0.00023 -0.00047 -0.00024 2.11396 R10 2.89406 0.00204 -0.00012 0.00799 0.00787 2.90193 R11 2.90576 -0.00010 0.00147 -0.00492 -0.00345 2.90231 R12 2.11542 -0.00002 -0.00018 -0.00012 -0.00029 2.11513 R13 2.11868 -0.00013 -0.00020 -0.00050 -0.00069 2.11799 R14 2.88396 -0.00048 0.00006 -0.00095 -0.00089 2.88307 R15 2.11542 0.00000 -0.00018 -0.00007 -0.00025 2.11517 R16 2.11863 -0.00013 -0.00020 -0.00049 -0.00069 2.11795 R17 2.92149 0.00124 0.00040 0.00625 0.00665 2.92814 R18 2.11715 0.00020 0.00032 0.00103 0.00135 2.11850 R19 2.85620 -0.00020 -0.00027 -0.00024 -0.00051 2.85570 R20 2.11715 0.00016 0.00033 0.00092 0.00125 2.11840 R21 2.85627 -0.00026 -0.00026 -0.00049 -0.00074 2.85553 R22 2.64234 0.00051 -0.00034 0.00098 0.00063 2.64296 R23 2.64228 0.00051 -0.00034 0.00102 0.00066 2.64294 R24 2.30472 0.00066 -0.00006 0.00073 0.00066 2.30539 R25 2.30472 0.00067 -0.00006 0.00074 0.00068 2.30540 A1 1.96770 -0.00002 -0.00073 -0.00271 -0.00350 1.96420 A2 1.87471 0.00025 -0.00161 0.00191 0.00029 1.87499 A3 1.86070 -0.00016 0.00148 -0.00072 0.00077 1.86147 A4 1.93447 0.00005 -0.00084 0.00093 0.00006 1.93453 A5 1.92263 0.00009 0.00150 0.00319 0.00470 1.92732 A6 1.90083 -0.00022 0.00033 -0.00276 -0.00243 1.89840 A7 1.99209 0.00024 0.00000 0.00125 0.00124 1.99333 A8 2.09431 -0.00063 -0.00028 -0.00419 -0.00455 2.08977 A9 2.19678 0.00040 0.00030 0.00296 0.00318 2.19996 A10 1.99209 0.00020 0.00001 0.00110 0.00110 1.99319 A11 2.19682 0.00041 0.00029 0.00302 0.00324 2.20007 A12 2.09427 -0.00061 -0.00029 -0.00410 -0.00446 2.08981 A13 1.96760 -0.00002 -0.00071 -0.00261 -0.00338 1.96423 A14 1.87447 0.00029 -0.00160 0.00183 0.00021 1.87468 A15 1.86102 -0.00020 0.00148 -0.00108 0.00041 1.86143 A16 1.93437 0.00004 -0.00083 0.00099 0.00014 1.93451 A17 1.92253 0.00015 0.00145 0.00370 0.00515 1.92769 A18 1.90107 -0.00027 0.00033 -0.00303 -0.00269 1.89838 A19 1.90562 0.00001 -0.00028 -0.00077 -0.00105 1.90458 A20 1.91126 -0.00011 -0.00055 -0.00144 -0.00199 1.90928 A21 1.92051 -0.00001 0.00005 0.00014 0.00017 1.92069 A22 1.87220 0.00021 0.00046 0.00404 0.00449 1.87669 A23 1.92671 -0.00028 -0.00009 -0.00143 -0.00152 1.92519 A24 1.92680 0.00018 0.00042 -0.00047 -0.00005 1.92675 A25 1.92054 -0.00005 0.00006 -0.00006 -0.00001 1.92054 A26 1.90530 0.00001 -0.00028 -0.00048 -0.00076 1.90455 A27 1.91145 -0.00008 -0.00056 -0.00154 -0.00209 1.90935 A28 1.92661 -0.00025 -0.00010 -0.00126 -0.00136 1.92525 A29 1.92692 0.00017 0.00043 -0.00059 -0.00017 1.92675 A30 1.87230 0.00020 0.00045 0.00400 0.00445 1.87674 A31 1.91223 -0.00009 -0.00020 0.00033 0.00013 1.91236 A32 1.90554 0.00038 0.00182 0.00802 0.00987 1.91541 A33 1.96831 0.00025 0.00115 0.00483 0.00598 1.97429 A34 1.95138 -0.00030 -0.00134 -0.00703 -0.00840 1.94298 A35 1.81773 0.00004 -0.00012 -0.00040 -0.00055 1.81718 A36 1.90820 -0.00030 -0.00141 -0.00642 -0.00792 1.90028 A37 1.91200 -0.00002 -0.00022 0.00065 0.00043 1.91242 A38 1.90549 0.00035 0.00185 0.00777 0.00965 1.91514 A39 1.96834 0.00022 0.00118 0.00456 0.00575 1.97408 A40 1.95139 -0.00031 -0.00137 -0.00687 -0.00828 1.94311 A41 1.81771 0.00003 -0.00013 -0.00027 -0.00043 1.81728 A42 1.90847 -0.00030 -0.00142 -0.00648 -0.00799 1.90048 A43 1.91251 0.00032 0.00009 0.00169 0.00169 1.91420 A44 1.93838 -0.00018 0.00008 -0.00039 -0.00037 1.93801 A45 2.32647 -0.00028 -0.00023 -0.00153 -0.00175 2.32472 A46 2.01819 0.00045 0.00015 0.00180 0.00197 2.02016 A47 1.93841 -0.00021 0.00008 -0.00043 -0.00041 1.93800 A48 2.32640 -0.00025 -0.00023 -0.00147 -0.00168 2.32472 A49 2.01823 0.00046 0.00015 0.00179 0.00196 2.02018 D1 3.13942 0.00008 0.00161 0.00188 0.00346 -3.14031 D2 -0.00109 -0.00023 0.00029 -0.01368 -0.01339 -0.01448 D3 -1.00766 0.00031 -0.00114 0.00265 0.00152 -1.00615 D4 2.13501 -0.00001 -0.00246 -0.01291 -0.01533 2.11968 D5 1.02765 0.00009 -0.00078 0.00003 -0.00077 1.02687 D6 -2.11286 -0.00022 -0.00210 -0.01553 -0.01762 -2.13048 D7 -1.15404 -0.00009 0.00134 -0.00062 0.00072 -1.15332 D8 3.08405 -0.00028 0.00127 -0.00422 -0.00295 3.08110 D9 0.96314 -0.00044 0.00108 -0.00279 -0.00172 0.96142 D10 1.00254 0.00009 -0.00127 -0.00212 -0.00339 0.99915 D11 -1.04256 -0.00011 -0.00134 -0.00573 -0.00706 -1.04962 D12 3.11972 -0.00026 -0.00154 -0.00430 -0.00583 3.11389 D13 3.12036 0.00008 0.00028 0.00062 0.00090 3.12126 D14 1.07527 -0.00011 0.00021 -0.00298 -0.00278 1.07249 D15 -1.04564 -0.00027 0.00001 -0.00156 -0.00154 -1.04718 D16 -0.97808 0.00012 0.00082 0.00126 0.00209 -0.97599 D17 1.16416 -0.00005 0.00017 -0.00182 -0.00167 1.16249 D18 -2.99381 -0.00004 0.00041 -0.00152 -0.00108 -2.99489 D19 -3.11840 0.00019 -0.00003 0.00313 0.00309 -3.11531 D20 -0.97616 0.00002 -0.00068 0.00005 -0.00067 -0.97683 D21 1.14905 0.00004 -0.00044 0.00035 -0.00008 1.14898 D22 1.03975 0.00022 -0.00013 0.00175 0.00162 1.04137 D23 -3.10120 0.00005 -0.00078 -0.00133 -0.00213 -3.10333 D24 -0.97598 0.00006 -0.00053 -0.00103 -0.00154 -0.97752 D25 0.00038 0.00001 0.00001 -0.00058 -0.00058 -0.00019 D26 -3.14052 -0.00032 -0.00141 -0.01628 -0.01774 3.12492 D27 3.14082 0.00034 0.00141 0.01604 0.01751 -3.12486 D28 -0.00009 0.00002 -0.00001 0.00035 0.00034 0.00025 D29 -3.14012 -0.00007 -0.00161 -0.00085 -0.00242 3.14065 D30 1.00732 -0.00030 0.00110 -0.00170 -0.00060 1.00672 D31 -1.02831 -0.00003 0.00074 0.00145 0.00221 -1.02610 D32 0.00083 0.00024 -0.00027 0.01384 0.01357 0.01440 D33 -2.13492 0.00000 0.00244 0.01299 0.01539 -2.11952 D34 2.11264 0.00027 0.00207 0.01614 0.01819 2.13084 D35 -0.96417 0.00043 -0.00101 0.00264 0.00162 -0.96254 D36 1.15270 0.00010 -0.00128 0.00074 -0.00054 1.15216 D37 -3.08536 0.00030 -0.00122 0.00440 0.00319 -3.08217 D38 -3.12040 0.00025 0.00155 0.00404 0.00558 -3.11482 D39 -1.00353 -0.00008 0.00128 0.00214 0.00342 -1.00012 D40 1.04160 0.00012 0.00134 0.00581 0.00714 1.04874 D41 1.04499 0.00021 0.00006 0.00079 0.00085 1.04584 D42 -3.12133 -0.00013 -0.00021 -0.00111 -0.00131 -3.12265 D43 -1.07620 0.00007 -0.00015 0.00256 0.00241 -1.07379 D44 0.97734 -0.00012 -0.00078 -0.00105 -0.00184 0.97549 D45 -1.16507 0.00006 -0.00017 0.00227 0.00212 -1.16295 D46 2.99323 0.00002 -0.00038 0.00153 0.00113 2.99435 D47 3.11768 -0.00019 0.00007 -0.00273 -0.00265 3.11503 D48 0.97527 0.00000 0.00068 0.00060 0.00131 0.97659 D49 -1.14961 -0.00005 0.00047 -0.00014 0.00031 -1.14929 D50 -1.04050 -0.00022 0.00015 -0.00112 -0.00097 -1.04147 D51 3.10028 -0.00003 0.00076 0.00221 0.00299 3.10327 D52 0.97540 -0.00008 0.00055 0.00147 0.00200 0.97739 D53 0.00078 -0.00001 -0.00004 -0.00007 -0.00011 0.00067 D54 -2.10330 0.00017 0.00034 0.00137 0.00171 -2.10159 D55 2.11272 -0.00003 -0.00041 -0.00242 -0.00284 2.10988 D56 2.10530 -0.00019 -0.00041 -0.00187 -0.00228 2.10302 D57 0.00122 -0.00001 -0.00004 -0.00042 -0.00046 0.00077 D58 -2.06595 -0.00021 -0.00079 -0.00421 -0.00501 -2.07095 D59 -2.11084 0.00001 0.00035 0.00194 0.00229 -2.10855 D60 2.06827 0.00019 0.00073 0.00338 0.00411 2.07238 D61 0.00110 -0.00001 -0.00003 -0.00041 -0.00044 0.00066 D62 0.00061 0.00000 -0.00002 -0.00033 -0.00035 0.00026 D63 -2.11412 -0.00022 -0.00131 -0.00607 -0.00737 -2.12149 D64 2.11030 0.00027 0.00119 0.00520 0.00638 2.11668 D65 2.11556 0.00022 0.00126 0.00540 0.00665 2.12221 D66 0.00083 0.00000 -0.00003 -0.00034 -0.00037 0.00046 D67 -2.05794 0.00049 0.00247 0.01093 0.01338 -2.04456 D68 -2.10917 -0.00027 -0.00120 -0.00595 -0.00714 -2.11632 D69 2.05928 -0.00049 -0.00248 -0.01169 -0.01416 2.04512 D70 0.00051 0.00000 0.00001 -0.00042 -0.00041 0.00010 D71 -2.06749 -0.00015 -0.00049 -0.01532 -0.01580 -2.08329 D72 1.09380 0.00000 -0.00038 -0.00785 -0.00824 1.08556 D73 0.00436 -0.00010 -0.00022 -0.01267 -0.01288 -0.00851 D74 -3.11753 0.00005 -0.00011 -0.00520 -0.00532 -3.12285 D75 2.09231 -0.00058 -0.00258 -0.02423 -0.02677 2.06555 D76 -1.02958 -0.00043 -0.00248 -0.01677 -0.01921 -1.04879 D77 2.06632 0.00021 0.00046 0.01636 0.01682 2.08314 D78 -1.09488 0.00004 0.00035 0.00827 0.00863 -1.08625 D79 -0.00526 0.00010 0.00020 0.01339 0.01359 0.00834 D80 3.11673 -0.00007 0.00008 0.00530 0.00540 3.12213 D81 -2.09334 0.00059 0.00262 0.02474 0.02731 -2.06603 D82 1.02865 0.00042 0.00250 0.01665 0.01911 1.04776 D83 0.00827 -0.00017 -0.00035 -0.02205 -0.02242 -0.01415 D84 -3.11750 -0.00002 -0.00025 -0.01548 -0.01575 -3.13325 D85 -0.00791 0.00017 0.00035 0.02176 0.02213 0.01422 D86 3.11778 0.00004 0.00026 0.01569 0.01598 3.13376 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.034148 0.001800 NO RMS Displacement 0.005243 0.001200 NO Predicted change in Energy=-1.050291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116187 1.288978 -0.035599 2 6 0 -2.339670 0.672644 -0.658422 3 6 0 -2.340189 -0.671550 -0.659094 4 6 0 -1.116970 -1.289261 -0.037077 5 1 0 -1.145393 2.407130 -0.048633 6 1 0 -3.133552 1.316238 -1.045455 7 1 0 -3.134410 -1.314234 -1.046943 8 1 0 -1.146719 -2.407432 -0.051453 9 6 0 -1.017339 0.761792 1.403275 10 1 0 -1.883225 1.150492 1.996519 11 1 0 -0.080260 1.151497 1.878863 12 6 0 -1.018366 -0.763861 1.402508 13 1 0 -1.885226 -1.152061 1.994697 14 1 0 -0.082147 -1.155299 1.878317 15 6 0 0.090185 -0.774323 -0.834828 16 6 0 0.090173 0.775180 -0.833889 17 1 0 0.055739 -1.181364 -1.878819 18 1 0 0.055246 1.183609 -1.877264 19 8 0 2.148619 -0.000043 0.124620 20 6 0 1.415523 1.143500 -0.208468 21 6 0 1.415587 -1.143265 -0.209668 22 8 0 1.958982 -2.209435 0.027651 23 8 0 1.959113 2.209423 0.029467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504888 0.000000 3 C 2.393867 1.344194 0.000000 4 C 2.578240 2.393770 1.504905 0.000000 5 H 1.118609 2.192391 3.358343 3.696518 0.000000 6 H 2.256173 1.092821 2.174857 3.445586 2.477191 7 H 3.445687 2.174913 1.092821 2.256218 4.336054 8 H 3.696570 3.358334 2.192461 1.118658 4.814562 9 C 1.535596 2.450938 2.838620 2.508258 2.198084 10 H 2.176471 2.735944 3.252835 3.267271 2.511211 11 H 2.181103 3.431042 3.856424 3.271528 2.535027 12 C 2.508359 2.838454 2.450702 1.535635 3.489574 13 H 3.266832 3.251939 2.735049 2.176499 4.170178 14 H 3.272125 3.856531 3.430922 2.181179 4.187425 15 C 2.520181 2.833554 2.438885 1.535835 3.502342 16 C 1.535109 2.438327 2.833768 2.520718 2.192376 17 H 3.297494 3.265685 2.736442 2.186070 4.203521 18 H 2.185197 2.735376 3.265526 3.297796 2.506477 19 O 3.513717 4.605475 4.605923 3.514584 4.083505 20 C 2.541772 3.811251 4.195574 3.515853 2.860175 21 C 3.515108 4.195338 3.811870 2.542626 4.380622 22 O 4.658279 5.220679 4.617314 3.211291 5.563779 23 O 3.210752 4.616754 5.220932 4.659132 3.111776 6 7 8 9 10 6 H 0.000000 7 H 2.630473 0.000000 8 H 4.336042 2.477296 0.000000 9 C 3.283603 3.846484 3.489549 0.000000 10 H 3.293083 4.111326 4.170786 1.119278 0.000000 11 H 4.231001 4.895713 4.186816 1.120791 1.806800 12 C 3.846212 3.283347 2.198136 1.525653 2.183020 13 H 4.110152 3.292163 2.511589 2.183080 2.302555 14 H 4.895714 4.230688 2.534791 2.185289 2.928229 15 C 3.848024 3.276356 2.193320 2.931785 3.951682 16 C 3.275654 3.848244 3.503016 2.496330 3.470787 17 H 4.135710 3.299504 2.507671 3.962259 4.920913 18 H 3.298170 4.135524 4.204031 3.477111 4.331854 19 O 5.568034 5.568667 4.084823 3.498377 4.591677 20 C 4.628657 5.238834 4.381650 2.943168 3.967840 21 C 5.238546 4.629550 2.861567 3.485678 4.583747 22 O 6.286162 5.281930 3.113012 4.424818 5.470658 23 O 5.280955 6.286398 5.564899 3.583609 4.444569 11 12 13 14 15 11 H 0.000000 12 C 2.185303 0.000000 13 H 2.928770 1.119301 0.000000 14 H 2.306797 1.120770 1.806834 0.000000 15 C 3.331960 2.496931 3.471476 2.745177 0.000000 16 C 2.744027 2.932400 3.951880 3.333542 1.549503 17 H 4.425033 3.477804 4.332705 3.759756 1.121065 18 H 3.758707 3.962598 4.920657 4.426483 2.218420 19 O 3.061260 3.499458 4.593064 3.063721 2.399417 20 C 2.567953 3.486701 4.584591 3.447051 2.413896 21 C 3.444626 2.944008 3.969215 2.569636 1.511170 22 O 4.345268 3.583925 4.445812 2.949978 2.509148 23 O 2.949325 4.426177 5.471805 4.348143 3.625279 16 17 18 19 20 16 C 0.000000 17 H 2.218362 0.000000 18 H 1.121011 2.364973 0.000000 19 O 2.399356 3.128807 3.129022 0.000000 20 C 1.511080 3.169239 2.153332 1.398595 0.000000 21 C 2.413877 2.153301 3.169502 1.398585 2.286765 22 O 3.625275 2.883382 4.331935 2.219634 3.404889 23 O 2.509059 4.331493 2.883163 2.219619 1.219958 21 22 23 21 C 0.000000 22 O 1.219966 0.000000 23 O 3.404867 4.418858 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121371 1.289262 -0.033491 2 6 0 -2.341832 0.672997 -0.662283 3 6 0 -2.342666 -0.671197 -0.662490 4 6 0 -1.122755 -1.288978 -0.034076 5 1 0 -1.150246 2.407416 -0.047063 6 1 0 -3.133594 1.316642 -1.053553 7 1 0 -3.135065 -1.313830 -1.054129 8 1 0 -1.152696 -2.407146 -0.048213 9 6 0 -1.029929 0.762555 1.406047 10 1 0 -1.898714 1.151666 1.994767 11 1 0 -0.095177 1.152207 1.886235 12 6 0 -1.031312 -0.763097 1.405806 13 1 0 -1.901250 -1.150887 1.993737 14 1 0 -0.097605 -1.154589 1.886483 15 6 0 0.088542 -0.774601 -0.825888 16 6 0 0.088892 0.774902 -0.825488 17 1 0 0.059284 -1.181999 -1.869898 18 1 0 0.059341 1.182974 -1.869168 19 8 0 2.142278 -0.000469 0.143694 20 6 0 1.411147 1.143129 -0.193498 21 6 0 1.410677 -1.143635 -0.193900 22 8 0 1.952613 -2.209850 0.046537 23 8 0 1.953779 2.209008 0.046814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955673 0.9027364 0.6741163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3143485585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Product\JHooton_exo_ProductOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000561 -0.000002 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159894585850 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 -0.001058397 0.000419998 0.000350313 2 6 0.000232751 -0.000318032 0.000405315 3 6 0.000352651 0.000314617 0.000346530 4 6 -0.000750901 -0.000290906 0.000182692 5 1 0.000149390 -0.000257070 -0.000019223 6 1 -0.000003766 0.000221056 -0.000154458 7 1 -0.000006100 -0.000214935 -0.000145415 8 1 0.000198945 0.000329383 -0.000053295 9 6 0.000136485 -0.000161126 -0.000170051 10 1 -0.000005551 0.000030436 -0.000196789 11 1 -0.000020034 0.000001450 -0.000212048 12 6 0.000189893 0.000157377 -0.000247798 13 1 0.000008430 -0.000024861 -0.000205210 14 1 -0.000013449 -0.000004605 -0.000216017 15 6 0.000073545 -0.000045314 0.000421844 16 6 0.000319371 -0.000147526 0.000237235 17 1 -0.000052071 0.000081171 0.000084247 18 1 -0.000003359 -0.000088318 0.000010710 19 8 0.000120078 -0.000001452 0.000071120 20 6 0.000305924 -0.000216541 -0.000589585 21 6 0.000172357 0.000192776 -0.000533823 22 8 -0.000173326 0.000328770 0.000303606 23 8 -0.000172866 -0.000306349 0.000330099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058397 RMS 0.000275225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604656 RMS 0.000134470 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.01D-04 DEPred=-1.05D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 1.4270D+00 2.8148D-01 Trust test= 9.63D-01 RLast= 9.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00560 0.00749 0.00757 0.00921 0.01234 Eigenvalues --- 0.01575 0.01878 0.02108 0.02207 0.02834 Eigenvalues --- 0.03204 0.03655 0.04093 0.04294 0.04595 Eigenvalues --- 0.04736 0.05106 0.05178 0.05302 0.05360 Eigenvalues --- 0.05765 0.06319 0.07680 0.07954 0.07996 Eigenvalues --- 0.08020 0.08232 0.08713 0.09282 0.10143 Eigenvalues --- 0.12002 0.15634 0.15751 0.16005 0.16505 Eigenvalues --- 0.19234 0.21888 0.24991 0.25162 0.25427 Eigenvalues --- 0.27745 0.28008 0.29373 0.30414 0.30729 Eigenvalues --- 0.31238 0.31342 0.31407 0.31437 0.32415 Eigenvalues --- 0.32587 0.32656 0.32665 0.32842 0.33649 Eigenvalues --- 0.34208 0.34359 0.41269 0.43074 0.44050 Eigenvalues --- 0.50322 0.95271 0.95818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.64945208D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96533 0.03467 Iteration 1 RMS(Cart)= 0.00338604 RMS(Int)= 0.00002561 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84383 -0.00030 -0.00002 -0.00086 -0.00088 2.84294 R2 2.11386 -0.00026 0.00001 -0.00087 -0.00086 2.11301 R3 2.90186 -0.00057 -0.00027 -0.00025 -0.00052 2.90133 R4 2.90094 0.00037 0.00021 0.00201 0.00223 2.90316 R5 2.54016 -0.00003 0.00005 -0.00044 -0.00039 2.53976 R6 2.06513 0.00019 0.00003 0.00040 0.00043 2.06556 R7 2.84386 -0.00030 -0.00002 -0.00088 -0.00090 2.84296 R8 2.06513 0.00018 0.00003 0.00039 0.00042 2.06555 R9 2.11396 -0.00033 0.00001 -0.00106 -0.00105 2.11291 R10 2.90193 -0.00060 -0.00027 -0.00034 -0.00061 2.90132 R11 2.90231 -0.00006 0.00012 -0.00060 -0.00048 2.90183 R12 2.11513 -0.00009 0.00001 -0.00031 -0.00030 2.11483 R13 2.11799 -0.00011 0.00002 -0.00044 -0.00041 2.11758 R14 2.88307 -0.00016 0.00003 -0.00049 -0.00046 2.88261 R15 2.11517 -0.00011 0.00001 -0.00035 -0.00035 2.11483 R16 2.11795 -0.00010 0.00002 -0.00042 -0.00039 2.11755 R17 2.92814 -0.00027 -0.00023 0.00045 0.00022 2.92836 R18 2.11850 -0.00011 -0.00005 -0.00010 -0.00015 2.11836 R19 2.85570 -0.00006 0.00002 -0.00024 -0.00023 2.85547 R20 2.11840 -0.00004 -0.00004 0.00007 0.00003 2.11843 R21 2.85553 0.00002 0.00003 0.00001 0.00004 2.85557 R22 2.64296 -0.00026 -0.00002 -0.00044 -0.00046 2.64251 R23 2.64294 -0.00024 -0.00002 -0.00043 -0.00045 2.64249 R24 2.30539 -0.00028 -0.00002 -0.00015 -0.00018 2.30521 R25 2.30540 -0.00031 -0.00002 -0.00018 -0.00020 2.30520 A1 1.96420 0.00005 0.00012 0.00076 0.00088 1.96508 A2 1.87499 0.00003 -0.00001 0.00043 0.00042 1.87541 A3 1.86147 0.00006 -0.00003 0.00038 0.00036 1.86183 A4 1.93453 0.00007 0.00000 0.00073 0.00072 1.93526 A5 1.92732 -0.00001 -0.00016 0.00001 -0.00015 1.92717 A6 1.89840 -0.00021 0.00008 -0.00243 -0.00235 1.89605 A7 1.99333 -0.00002 -0.00004 0.00042 0.00038 1.99372 A8 2.08977 -0.00013 0.00016 -0.00173 -0.00158 2.08819 A9 2.19996 0.00015 -0.00011 0.00133 0.00122 2.20118 A10 1.99319 0.00005 -0.00004 0.00067 0.00063 1.99382 A11 2.20007 0.00011 -0.00011 0.00118 0.00106 2.20113 A12 2.08981 -0.00016 0.00015 -0.00184 -0.00168 2.08813 A13 1.96423 0.00006 0.00012 0.00080 0.00092 1.96514 A14 1.87468 -0.00001 -0.00001 0.00078 0.00077 1.87545 A15 1.86143 0.00011 -0.00001 0.00060 0.00059 1.86202 A16 1.93451 0.00009 0.00000 0.00079 0.00078 1.93529 A17 1.92769 -0.00010 -0.00018 -0.00073 -0.00091 1.92678 A18 1.89838 -0.00015 0.00009 -0.00233 -0.00223 1.89614 A19 1.90458 -0.00011 0.00004 -0.00137 -0.00133 1.90324 A20 1.90928 -0.00010 0.00007 -0.00173 -0.00166 1.90762 A21 1.92069 0.00004 -0.00001 0.00031 0.00031 1.92100 A22 1.87669 0.00007 -0.00016 0.00196 0.00180 1.87850 A23 1.92519 0.00005 0.00005 0.00043 0.00048 1.92567 A24 1.92675 0.00005 0.00000 0.00038 0.00039 1.92713 A25 1.92054 0.00009 0.00000 0.00055 0.00055 1.92109 A26 1.90455 -0.00011 0.00003 -0.00148 -0.00146 1.90309 A27 1.90935 -0.00014 0.00007 -0.00174 -0.00167 1.90768 A28 1.92525 0.00001 0.00005 0.00027 0.00031 1.92556 A29 1.92675 0.00006 0.00001 0.00046 0.00047 1.92722 A30 1.87674 0.00008 -0.00015 0.00192 0.00177 1.87851 A31 1.91236 0.00004 0.00000 0.00025 0.00024 1.91260 A32 1.91541 -0.00009 -0.00034 0.00092 0.00058 1.91598 A33 1.97429 0.00010 -0.00021 0.00170 0.00148 1.97577 A34 1.94298 0.00001 0.00029 -0.00165 -0.00136 1.94162 A35 1.81718 -0.00009 0.00002 -0.00034 -0.00031 1.81687 A36 1.90028 0.00003 0.00027 -0.00100 -0.00073 1.89955 A37 1.91242 -0.00005 -0.00001 0.00003 0.00001 1.91243 A38 1.91514 -0.00004 -0.00033 0.00132 0.00099 1.91613 A39 1.97408 0.00015 -0.00020 0.00214 0.00193 1.97602 A40 1.94311 0.00002 0.00029 -0.00186 -0.00157 1.94154 A41 1.81728 -0.00008 0.00001 -0.00050 -0.00047 1.81680 A42 1.90048 0.00001 0.00028 -0.00130 -0.00102 1.89946 A43 1.91420 -0.00023 -0.00006 -0.00081 -0.00083 1.91337 A44 1.93801 0.00018 0.00001 0.00083 0.00081 1.93882 A45 2.32472 0.00007 0.00006 0.00009 0.00008 2.32481 A46 2.02016 -0.00025 -0.00007 -0.00049 -0.00062 2.01954 A47 1.93800 0.00022 0.00001 0.00083 0.00082 1.93882 A48 2.32472 0.00005 0.00006 0.00007 0.00008 2.32480 A49 2.02018 -0.00027 -0.00007 -0.00052 -0.00064 2.01954 D1 -3.14031 -0.00005 -0.00012 -0.00089 -0.00101 -3.14132 D2 -0.01448 0.00002 0.00046 0.00033 0.00079 -0.01368 D3 -1.00615 0.00010 -0.00005 0.00080 0.00074 -1.00541 D4 2.11968 0.00016 0.00053 0.00202 0.00255 2.12223 D5 1.02687 -0.00011 0.00003 -0.00162 -0.00159 1.02528 D6 -2.13048 -0.00004 0.00061 -0.00040 0.00021 -2.13027 D7 -1.15332 -0.00007 -0.00002 -0.00065 -0.00067 -1.15399 D8 3.08110 -0.00004 0.00010 -0.00123 -0.00113 3.07997 D9 0.96142 -0.00006 0.00006 -0.00079 -0.00074 0.96069 D10 0.99915 0.00005 0.00012 0.00103 0.00114 1.00030 D11 -1.04962 0.00009 0.00024 0.00045 0.00069 -1.04893 D12 3.11389 0.00006 0.00020 0.00088 0.00108 3.11498 D13 3.12126 -0.00005 -0.00003 -0.00009 -0.00012 3.12114 D14 1.07249 -0.00002 0.00010 -0.00067 -0.00058 1.07191 D15 -1.04718 -0.00004 0.00005 -0.00024 -0.00018 -1.04737 D16 -0.97599 0.00008 -0.00007 0.00116 0.00109 -0.97490 D17 1.16249 0.00004 0.00006 -0.00027 -0.00022 1.16227 D18 -2.99489 0.00012 0.00004 0.00048 0.00051 -2.99437 D19 -3.11531 -0.00002 -0.00011 -0.00001 -0.00011 -3.11543 D20 -0.97683 -0.00006 0.00002 -0.00145 -0.00142 -0.97825 D21 1.14898 0.00002 0.00000 -0.00069 -0.00069 1.14829 D22 1.04137 0.00003 -0.00006 0.00066 0.00061 1.04198 D23 -3.10333 -0.00001 0.00007 -0.00078 -0.00070 -3.10404 D24 -0.97752 0.00007 0.00005 -0.00002 0.00003 -0.97750 D25 -0.00019 -0.00001 0.00002 0.00055 0.00057 0.00038 D26 3.12492 0.00005 0.00062 0.00086 0.00147 3.12639 D27 -3.12486 -0.00007 -0.00061 -0.00073 -0.00134 -3.12620 D28 0.00025 -0.00002 -0.00001 -0.00042 -0.00043 -0.00018 D29 3.14065 0.00004 0.00008 0.00012 0.00021 3.14085 D30 1.00672 -0.00011 0.00002 -0.00191 -0.00189 1.00484 D31 -1.02610 0.00002 -0.00008 0.00010 0.00002 -1.02607 D32 0.01440 -0.00001 -0.00047 -0.00019 -0.00066 0.01374 D33 -2.11952 -0.00016 -0.00053 -0.00222 -0.00276 -2.12228 D34 2.13084 -0.00003 -0.00063 -0.00022 -0.00085 2.12999 D35 -0.96254 0.00008 -0.00006 0.00191 0.00186 -0.96069 D36 1.15216 0.00007 0.00002 0.00164 0.00166 1.15382 D37 -3.08217 0.00003 -0.00011 0.00211 0.00200 -3.08017 D38 -3.11482 -0.00005 -0.00019 -0.00009 -0.00028 -3.11510 D39 -1.00012 -0.00006 -0.00012 -0.00036 -0.00048 -1.00059 D40 1.04874 -0.00010 -0.00025 0.00011 -0.00014 1.04860 D41 1.04584 0.00012 -0.00003 0.00185 0.00182 1.04766 D42 -3.12265 0.00012 0.00005 0.00158 0.00163 -3.12102 D43 -1.07379 0.00007 -0.00008 0.00204 0.00196 -1.07183 D44 0.97549 -0.00006 0.00006 -0.00095 -0.00089 0.97461 D45 -1.16295 -0.00004 -0.00007 0.00035 0.00028 -1.16267 D46 2.99435 -0.00009 -0.00004 -0.00019 -0.00023 2.99413 D47 3.11503 0.00002 0.00009 -0.00003 0.00006 3.11510 D48 0.97659 0.00004 -0.00005 0.00127 0.00123 0.97781 D49 -1.14929 -0.00001 -0.00001 0.00073 0.00072 -1.14857 D50 -1.04147 -0.00003 0.00003 -0.00103 -0.00099 -1.04246 D51 3.10327 -0.00001 -0.00010 0.00027 0.00017 3.10344 D52 0.97739 -0.00006 -0.00007 -0.00027 -0.00033 0.97706 D53 0.00067 0.00001 0.00000 -0.00056 -0.00056 0.00011 D54 -2.10159 0.00008 -0.00006 0.00076 0.00070 -2.10089 D55 2.10988 -0.00006 0.00010 -0.00208 -0.00198 2.10790 D56 2.10302 -0.00007 0.00008 -0.00179 -0.00171 2.10131 D57 0.00077 0.00000 0.00002 -0.00047 -0.00046 0.00031 D58 -2.07095 -0.00014 0.00017 -0.00330 -0.00313 -2.07408 D59 -2.10855 0.00008 -0.00008 0.00114 0.00106 -2.10748 D60 2.07238 0.00015 -0.00014 0.00246 0.00232 2.07470 D61 0.00066 0.00001 0.00002 -0.00037 -0.00036 0.00031 D62 0.00026 -0.00001 0.00001 0.00003 0.00004 0.00030 D63 -2.12149 0.00007 0.00026 -0.00043 -0.00018 -2.12167 D64 2.11668 0.00010 -0.00022 0.00228 0.00205 2.11873 D65 2.12221 -0.00009 -0.00023 0.00026 0.00003 2.12224 D66 0.00046 -0.00001 0.00001 -0.00019 -0.00018 0.00028 D67 -2.04456 0.00002 -0.00046 0.00251 0.00205 -2.04251 D68 -2.11632 -0.00010 0.00025 -0.00191 -0.00166 -2.11797 D69 2.04512 -0.00002 0.00049 -0.00236 -0.00187 2.04325 D70 0.00010 0.00001 0.00001 0.00034 0.00036 0.00046 D71 -2.08329 -0.00003 0.00055 -0.00090 -0.00036 -2.08365 D72 1.08556 -0.00019 0.00029 -0.01964 -0.01936 1.06620 D73 -0.00851 0.00002 0.00045 0.00007 0.00051 -0.00800 D74 -3.12285 -0.00015 0.00018 -0.01867 -0.01848 -3.14134 D75 2.06555 0.00000 0.00093 -0.00250 -0.00157 2.06397 D76 -1.04879 -0.00017 0.00067 -0.02124 -0.02057 -1.06936 D77 2.08314 -0.00006 -0.00058 0.00017 -0.00041 2.08273 D78 -1.08625 0.00015 -0.00030 0.02047 0.02017 -1.06608 D79 0.00834 -0.00003 -0.00047 -0.00067 -0.00114 0.00720 D80 3.12213 0.00018 -0.00019 0.01963 0.01944 3.14157 D81 -2.06603 -0.00001 -0.00095 0.00237 0.00142 -2.06461 D82 1.04776 0.00020 -0.00066 0.02266 0.02200 1.06977 D83 -0.01415 0.00004 0.00078 0.00075 0.00152 -0.01263 D84 -3.13325 -0.00013 0.00055 -0.01568 -0.01513 3.13481 D85 0.01422 -0.00004 -0.00077 -0.00051 -0.00127 0.01295 D86 3.13376 0.00010 -0.00055 0.01467 0.01411 -3.13532 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.023097 0.001800 NO RMS Displacement 0.003389 0.001200 NO Predicted change in Energy=-1.827522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117658 1.289718 -0.035893 2 6 0 -2.340938 0.672725 -0.657331 3 6 0 -2.340822 -0.671260 -0.658550 4 6 0 -1.117717 -1.289311 -0.037799 5 1 0 -1.146432 2.407425 -0.049116 6 1 0 -3.134268 1.317313 -1.044485 7 1 0 -3.134135 -1.315233 -1.046743 8 1 0 -1.146546 -2.406943 -0.052651 9 6 0 -1.015691 0.761877 1.402228 10 1 0 -1.881041 1.150369 1.996090 11 1 0 -0.077456 1.152343 1.874387 12 6 0 -1.015821 -0.763534 1.401073 13 1 0 -1.881455 -1.152659 1.994103 14 1 0 -0.077838 -1.154960 1.872909 15 6 0 0.089423 -0.774462 -0.835144 16 6 0 0.089693 0.775157 -0.834461 17 1 0 0.055137 -1.180219 -1.879557 18 1 0 0.055256 1.181781 -1.878574 19 8 0 2.149501 -0.000511 0.121987 20 6 0 1.416416 1.142651 -0.211419 21 6 0 1.415662 -1.143056 -0.211848 22 8 0 1.952507 -2.209120 0.039874 23 8 0 1.953737 2.208263 0.041221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504420 0.000000 3 C 2.393589 1.343986 0.000000 4 C 2.579029 2.393674 1.504428 0.000000 5 H 1.118156 2.192249 3.358017 3.696865 0.000000 6 H 2.254935 1.093048 2.175528 3.445922 2.476004 7 H 3.445833 2.175495 1.093042 2.254901 4.336405 8 H 3.696812 3.358060 2.192260 1.118103 4.814369 9 C 1.535319 2.450716 2.838425 2.508278 2.198027 10 H 2.175115 2.735011 3.252205 3.266711 2.510519 11 H 2.179464 3.429720 3.855402 3.271127 2.533338 12 C 2.508204 2.838274 2.450753 1.535310 3.489282 13 H 3.266416 3.251653 2.734836 2.174993 4.170036 14 H 3.271269 3.855408 3.429773 2.179496 4.186485 15 C 2.521247 2.834188 2.438837 1.535583 3.502797 16 C 1.536288 2.439229 2.833808 2.520821 2.192960 17 H 3.297747 3.266254 2.736881 2.186221 4.203031 18 H 2.186973 2.737210 3.265488 3.297061 2.508620 19 O 3.516240 4.607019 4.606749 3.515857 4.085414 20 C 2.544399 3.812792 4.196074 3.516591 2.862549 21 C 3.516683 4.196137 3.812257 2.543560 4.381407 22 O 4.655483 5.217739 4.613619 3.205988 5.560920 23 O 3.206733 4.614118 5.217717 4.655437 3.107873 6 7 8 9 10 6 H 0.000000 7 H 2.632547 0.000000 8 H 4.336456 2.475997 0.000000 9 C 3.283790 3.847031 3.489300 0.000000 10 H 3.292953 4.111966 4.170286 1.119120 0.000000 11 H 4.229790 4.895429 4.186281 1.120573 1.807688 12 C 3.846881 3.283813 2.197999 1.525411 2.183042 13 H 4.111364 3.292777 2.510482 2.182960 2.303029 14 H 4.895414 4.229776 2.533255 2.185262 2.929378 15 C 3.848574 3.275444 2.192010 2.930434 3.950137 16 C 3.275968 3.848099 3.502181 2.494960 3.469380 17 H 4.136098 3.298979 2.507285 3.960873 4.919457 18 H 3.299566 4.135123 4.202054 3.476622 4.331657 19 O 5.569158 5.568773 4.084769 3.498384 4.591519 20 C 4.629603 5.238939 4.381050 2.943465 3.968170 21 C 5.239137 4.628969 2.861409 3.485037 4.582907 22 O 6.283855 5.277661 3.106739 4.415091 5.459765 23 O 5.278290 6.283720 5.560638 3.572376 4.432400 11 12 13 14 15 11 H 0.000000 12 C 2.185210 0.000000 13 H 2.929468 1.119118 0.000000 14 H 2.307304 1.120561 1.807686 0.000000 15 C 3.328961 2.494464 3.468722 2.739763 0.000000 16 C 2.740085 2.930417 3.950022 3.329155 1.549619 17 H 4.421597 3.476077 4.330865 3.754906 1.120988 18 H 3.755422 3.960750 4.919155 4.421730 2.217386 19 O 3.059299 3.498218 4.591391 3.059333 2.399796 20 C 2.565605 3.485606 4.583528 3.443288 2.413559 21 C 3.442475 2.942391 3.967026 2.564546 1.511049 22 O 4.334238 3.571213 4.431071 2.931480 2.508980 23 O 2.932781 4.415773 5.460608 4.335164 3.624959 16 17 18 19 20 16 C 0.000000 17 H 2.217411 0.000000 18 H 1.121026 2.362000 0.000000 19 O 2.399846 3.127979 3.128245 0.000000 20 C 1.511101 3.167253 2.152601 1.398353 0.000000 21 C 2.413583 2.152595 3.167577 1.398347 2.285707 22 O 3.624975 2.888402 4.333383 2.218897 3.403661 23 O 2.509038 4.333114 2.888513 2.218902 1.219864 21 22 23 21 C 0.000000 22 O 1.219860 0.000000 23 O 3.403661 4.417383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122538 1.289658 -0.032777 2 6 0 -2.343802 0.672291 -0.657799 3 6 0 -2.343513 -0.671694 -0.658545 4 6 0 -1.122268 -1.289371 -0.033774 5 1 0 -1.151411 2.407357 -0.046483 6 1 0 -3.136004 1.316642 -1.047646 7 1 0 -3.135534 -1.315904 -1.048976 8 1 0 -1.150910 -2.407012 -0.048322 9 6 0 -1.024979 0.762336 1.405840 10 1 0 -1.892221 1.150927 1.996870 11 1 0 -0.088266 1.153088 1.880778 12 6 0 -1.024914 -0.763075 1.405223 13 1 0 -1.892340 -1.152101 1.995693 14 1 0 -0.088354 -1.154216 1.880111 15 6 0 0.087282 -0.774650 -0.827541 16 6 0 0.087356 0.774969 -0.827404 17 1 0 0.056296 -1.180779 -1.871913 18 1 0 0.056116 1.181221 -1.871762 19 8 0 2.144276 -0.000101 0.135720 20 6 0 1.412088 1.142851 -0.200367 21 6 0 1.411622 -1.142857 -0.199993 22 8 0 1.947816 -2.208764 0.053772 23 8 0 1.948487 2.208619 0.053567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962028 0.9037977 0.6747423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4163945920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Product\JHooton_exo_ProductOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000628 -0.000123 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159897615068 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.000130273 -0.000077439 -0.000008655 2 6 0.000110044 0.000036788 0.000069960 3 6 0.000017949 -0.000044754 0.000127266 4 6 -0.000164149 -0.000022325 0.000153953 5 1 0.000128926 -0.000031561 -0.000030546 6 1 -0.000020790 0.000018624 -0.000095472 7 1 -0.000022755 -0.000023366 -0.000103344 8 1 0.000074937 -0.000037821 0.000001128 9 6 -0.000012158 -0.000005186 -0.000161935 10 1 0.000002224 0.000016244 0.000027586 11 1 0.000029348 0.000018157 0.000055641 12 6 -0.000082872 0.000006823 -0.000104147 13 1 0.000001604 -0.000022403 0.000042585 14 1 0.000034427 -0.000015933 0.000057610 15 6 0.000460823 0.000283730 -0.000553900 16 6 0.000222542 -0.000110671 -0.000403183 17 1 -0.000160721 -0.000021490 0.000001321 18 1 -0.000198406 0.000027194 0.000061970 19 8 0.000366928 0.000006008 -0.000728607 20 6 -0.000763700 0.000104045 0.001186263 21 6 -0.000626774 -0.000090539 0.001070144 22 8 0.000232195 -0.000063237 -0.000312564 23 8 0.000240107 0.000049111 -0.000353076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186263 RMS 0.000286470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312601 RMS 0.000079943 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.03D-06 DEPred=-1.83D-05 R= 1.66D-01 Trust test= 1.66D-01 RLast= 5.49D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00558 0.00649 0.00750 0.00919 0.01564 Eigenvalues --- 0.01873 0.02077 0.02182 0.02346 0.02818 Eigenvalues --- 0.03208 0.03655 0.04170 0.04294 0.04599 Eigenvalues --- 0.04853 0.05105 0.05155 0.05292 0.05305 Eigenvalues --- 0.05775 0.06313 0.07683 0.07939 0.07959 Eigenvalues --- 0.08007 0.08163 0.08731 0.09274 0.10235 Eigenvalues --- 0.12000 0.15592 0.15724 0.16006 0.16742 Eigenvalues --- 0.19244 0.21984 0.24999 0.25152 0.25420 Eigenvalues --- 0.27753 0.28014 0.28903 0.30418 0.30737 Eigenvalues --- 0.31240 0.31342 0.31404 0.31437 0.32383 Eigenvalues --- 0.32584 0.32662 0.32665 0.32829 0.34007 Eigenvalues --- 0.34208 0.34375 0.40091 0.43273 0.44049 Eigenvalues --- 0.50326 0.95271 0.95943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.78465831D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55020 0.49390 -0.04410 Iteration 1 RMS(Cart)= 0.00172246 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84294 -0.00004 0.00042 -0.00073 -0.00031 2.84263 R2 2.11301 -0.00003 0.00037 -0.00068 -0.00031 2.11270 R3 2.90133 -0.00005 0.00058 -0.00095 -0.00036 2.90097 R4 2.90316 -0.00029 -0.00127 0.00155 0.00027 2.90344 R5 2.53976 0.00003 0.00011 -0.00011 0.00000 2.53977 R6 2.06556 0.00006 -0.00023 0.00045 0.00022 2.06578 R7 2.84296 -0.00005 0.00043 -0.00076 -0.00033 2.84262 R8 2.06555 0.00007 -0.00022 0.00045 0.00023 2.06578 R9 2.11291 0.00004 0.00046 -0.00073 -0.00026 2.11264 R10 2.90132 -0.00002 0.00062 -0.00098 -0.00035 2.90096 R11 2.90183 0.00012 0.00006 0.00086 0.00093 2.90276 R12 2.11483 0.00002 0.00012 -0.00018 -0.00005 2.11478 R13 2.11758 0.00005 0.00015 -0.00018 -0.00003 2.11755 R14 2.88261 0.00005 0.00017 -0.00028 -0.00012 2.88249 R15 2.11483 0.00003 0.00014 -0.00020 -0.00005 2.11478 R16 2.11755 0.00006 0.00015 -0.00016 -0.00001 2.11754 R17 2.92836 -0.00009 0.00019 -0.00053 -0.00034 2.92802 R18 2.11836 0.00001 0.00012 -0.00018 -0.00006 2.11830 R19 2.85547 -0.00001 0.00008 -0.00018 -0.00010 2.85537 R20 2.11843 -0.00004 0.00004 -0.00013 -0.00008 2.11835 R21 2.85557 -0.00007 -0.00005 -0.00009 -0.00014 2.85542 R22 2.64251 0.00006 0.00023 -0.00026 -0.00003 2.64247 R23 2.64249 0.00006 0.00023 -0.00025 -0.00002 2.64247 R24 2.30521 0.00008 0.00011 -0.00013 -0.00002 2.30519 R25 2.30520 0.00009 0.00012 -0.00014 -0.00002 2.30518 A1 1.96508 0.00003 -0.00055 0.00126 0.00072 1.96579 A2 1.87541 0.00000 -0.00018 0.00047 0.00029 1.87571 A3 1.86183 -0.00003 -0.00013 -0.00004 -0.00017 1.86166 A4 1.93526 0.00002 -0.00032 0.00067 0.00034 1.93560 A5 1.92717 -0.00008 0.00027 -0.00101 -0.00073 1.92644 A6 1.89605 0.00006 0.00095 -0.00143 -0.00048 1.89557 A7 1.99372 0.00002 -0.00012 0.00029 0.00018 1.99389 A8 2.08819 0.00001 0.00051 -0.00088 -0.00037 2.08782 A9 2.20118 -0.00003 -0.00041 0.00063 0.00022 2.20140 A10 1.99382 -0.00003 -0.00023 0.00036 0.00012 1.99394 A11 2.20113 -0.00001 -0.00034 0.00058 0.00024 2.20137 A12 2.08813 0.00004 0.00056 -0.00090 -0.00034 2.08779 A13 1.96514 0.00002 -0.00056 0.00125 0.00069 1.96583 A14 1.87545 0.00003 -0.00034 0.00060 0.00026 1.87572 A15 1.86202 -0.00007 -0.00025 -0.00003 -0.00028 1.86174 A16 1.93529 0.00000 -0.00034 0.00068 0.00034 1.93562 A17 1.92678 0.00001 0.00064 -0.00119 -0.00055 1.92623 A18 1.89614 0.00001 0.00089 -0.00139 -0.00050 1.89564 A19 1.90324 0.00001 0.00055 -0.00093 -0.00038 1.90286 A20 1.90762 0.00001 0.00066 -0.00102 -0.00036 1.90726 A21 1.92100 0.00001 -0.00013 0.00031 0.00018 1.92118 A22 1.87850 -0.00001 -0.00061 0.00094 0.00033 1.87883 A23 1.92567 0.00001 -0.00028 0.00042 0.00014 1.92581 A24 1.92713 -0.00002 -0.00018 0.00026 0.00008 1.92721 A25 1.92109 -0.00003 -0.00025 0.00039 0.00014 1.92123 A26 1.90309 0.00001 0.00062 -0.00093 -0.00031 1.90278 A27 1.90768 0.00004 0.00066 -0.00104 -0.00039 1.90730 A28 1.92556 0.00004 -0.00020 0.00038 0.00018 1.92574 A29 1.92722 -0.00003 -0.00022 0.00027 0.00005 1.92726 A30 1.87851 -0.00002 -0.00060 0.00092 0.00032 1.87883 A31 1.91260 -0.00002 -0.00010 0.00015 0.00005 1.91265 A32 1.91598 -0.00003 0.00017 -0.00057 -0.00039 1.91559 A33 1.97577 -0.00006 -0.00040 0.00068 0.00029 1.97606 A34 1.94162 0.00001 0.00024 -0.00061 -0.00036 1.94125 A35 1.81687 0.00005 0.00012 -0.00011 -0.00001 1.81686 A36 1.89955 0.00006 -0.00002 0.00047 0.00045 1.90000 A37 1.91243 0.00006 0.00001 0.00010 0.00012 1.91255 A38 1.91613 -0.00007 -0.00002 -0.00044 -0.00046 1.91567 A39 1.97602 -0.00011 -0.00062 0.00074 0.00013 1.97614 A40 1.94154 0.00000 0.00034 -0.00066 -0.00032 1.94122 A41 1.81680 0.00004 0.00019 -0.00016 0.00002 1.81683 A42 1.89946 0.00009 0.00011 0.00043 0.00053 1.89999 A43 1.91337 0.00002 0.00045 -0.00061 -0.00020 1.91317 A44 1.93882 -0.00004 -0.00038 0.00036 -0.00004 1.93878 A45 2.32481 0.00006 -0.00011 0.00025 0.00014 2.32495 A46 2.01954 -0.00002 0.00037 -0.00065 -0.00027 2.01927 A47 1.93882 -0.00007 -0.00039 0.00037 -0.00004 1.93878 A48 2.32480 0.00008 -0.00011 0.00026 0.00015 2.32495 A49 2.01954 -0.00001 0.00037 -0.00066 -0.00027 2.01927 D1 -3.14132 -0.00004 0.00061 -0.00102 -0.00041 3.14145 D2 -0.01368 -0.00001 -0.00095 0.00204 0.00110 -0.01259 D3 -1.00541 0.00000 -0.00027 0.00094 0.00068 -1.00473 D4 2.12223 0.00004 -0.00182 0.00401 0.00219 2.12442 D5 1.02528 0.00005 0.00068 -0.00051 0.00018 1.02546 D6 -2.13027 0.00009 -0.00087 0.00256 0.00169 -2.12858 D7 -1.15399 -0.00003 0.00033 -0.00085 -0.00052 -1.15451 D8 3.07997 -0.00002 0.00038 -0.00087 -0.00049 3.07948 D9 0.96069 -0.00001 0.00026 -0.00073 -0.00048 0.96021 D10 1.00030 0.00003 -0.00066 0.00145 0.00078 1.00108 D11 -1.04893 0.00004 -0.00062 0.00143 0.00081 -1.04812 D12 3.11498 0.00005 -0.00074 0.00157 0.00082 3.11580 D13 3.12114 -0.00002 0.00009 -0.00032 -0.00023 3.12091 D14 1.07191 -0.00001 0.00014 -0.00034 -0.00020 1.07171 D15 -1.04737 0.00000 0.00001 -0.00020 -0.00019 -1.04755 D16 -0.97490 -0.00003 -0.00040 0.00062 0.00022 -0.97468 D17 1.16227 -0.00003 0.00002 -0.00043 -0.00040 1.16187 D18 -2.99437 -0.00005 -0.00028 0.00031 0.00003 -2.99434 D19 -3.11543 -0.00001 0.00019 -0.00030 -0.00012 -3.11554 D20 -0.97825 -0.00001 0.00061 -0.00135 -0.00074 -0.97899 D21 1.14829 -0.00003 0.00031 -0.00061 -0.00030 1.14799 D22 1.04198 -0.00002 -0.00020 0.00043 0.00023 1.04221 D23 -3.10404 -0.00002 0.00022 -0.00061 -0.00039 -3.10442 D24 -0.97750 -0.00004 -0.00008 0.00013 0.00005 -0.97745 D25 0.00038 0.00001 -0.00028 0.00006 -0.00022 0.00015 D26 3.12639 0.00006 -0.00145 0.00317 0.00172 3.12812 D27 -3.12620 -0.00003 0.00137 -0.00322 -0.00185 -3.12804 D28 -0.00018 0.00002 0.00021 -0.00011 0.00010 -0.00008 D29 3.14085 0.00005 -0.00020 0.00090 0.00070 3.14156 D30 1.00484 0.00001 0.00082 -0.00117 -0.00034 1.00449 D31 -1.02607 0.00003 0.00009 0.00016 0.00025 -1.02583 D32 0.01374 0.00000 0.00090 -0.00201 -0.00111 0.01263 D33 -2.12228 -0.00004 0.00192 -0.00407 -0.00216 -2.12444 D34 2.12999 -0.00002 0.00118 -0.00275 -0.00157 2.12843 D35 -0.96069 -0.00001 -0.00076 0.00124 0.00047 -0.96022 D36 1.15382 0.00003 -0.00077 0.00136 0.00059 1.15440 D37 -3.08017 0.00003 -0.00076 0.00133 0.00057 -3.07960 D38 -3.11510 -0.00006 0.00037 -0.00114 -0.00077 -3.11587 D39 -1.00059 -0.00002 0.00037 -0.00102 -0.00065 -1.00125 D40 1.04860 -0.00002 0.00038 -0.00105 -0.00067 1.04793 D41 1.04766 -0.00008 -0.00078 0.00081 0.00003 1.04769 D42 -3.12102 -0.00004 -0.00079 0.00093 0.00014 -3.12088 D43 -1.07183 -0.00004 -0.00078 0.00091 0.00013 -1.07170 D44 0.97461 0.00002 0.00032 -0.00028 0.00004 0.97465 D45 -1.16267 0.00004 -0.00003 0.00075 0.00072 -1.16196 D46 2.99413 0.00003 0.00015 0.00009 0.00023 2.99436 D47 3.11510 0.00001 -0.00015 0.00052 0.00037 3.11547 D48 0.97781 0.00003 -0.00049 0.00155 0.00105 0.97887 D49 -1.14857 0.00001 -0.00031 0.00088 0.00057 -1.14800 D50 -1.04246 0.00002 0.00040 -0.00028 0.00012 -1.04234 D51 3.10344 0.00004 0.00005 0.00075 0.00080 3.10425 D52 0.97706 0.00002 0.00024 0.00008 0.00032 0.97738 D53 0.00011 -0.00001 0.00025 -0.00031 -0.00006 0.00005 D54 -2.10089 -0.00003 -0.00024 0.00035 0.00012 -2.10078 D55 2.10790 0.00000 0.00076 -0.00119 -0.00042 2.10748 D56 2.10131 0.00001 0.00067 -0.00100 -0.00033 2.10098 D57 0.00031 0.00000 0.00018 -0.00033 -0.00015 0.00016 D58 -2.07408 0.00002 0.00119 -0.00188 -0.00069 -2.07477 D59 -2.10748 -0.00001 -0.00038 0.00060 0.00022 -2.10726 D60 2.07470 -0.00003 -0.00086 0.00126 0.00040 2.07510 D61 0.00031 -0.00001 0.00014 -0.00028 -0.00014 0.00017 D62 0.00030 0.00001 -0.00003 -0.00019 -0.00022 0.00007 D63 -2.12167 0.00005 -0.00025 0.00073 0.00049 -2.12118 D64 2.11873 -0.00007 -0.00064 0.00064 0.00000 2.11873 D65 2.12224 -0.00003 0.00028 -0.00120 -0.00093 2.12131 D66 0.00028 0.00001 0.00007 -0.00028 -0.00022 0.00006 D67 -2.04251 -0.00011 -0.00033 -0.00038 -0.00070 -2.04322 D68 -2.11797 0.00007 0.00043 -0.00101 -0.00058 -2.11855 D69 2.04325 0.00011 0.00022 -0.00009 0.00013 2.04338 D70 0.00046 -0.00001 -0.00018 -0.00018 -0.00036 0.00010 D71 -2.08365 -0.00014 -0.00054 -0.00682 -0.00736 -2.09101 D72 1.06620 0.00022 0.00834 -0.00172 0.00663 1.07283 D73 -0.00800 -0.00017 -0.00080 -0.00636 -0.00716 -0.01516 D74 -3.14134 0.00019 0.00808 -0.00125 0.00683 -3.13451 D75 2.06397 -0.00011 -0.00047 -0.00690 -0.00737 2.05660 D76 -1.06936 0.00025 0.00841 -0.00179 0.00661 -1.06275 D77 2.08273 0.00024 0.00093 0.00708 0.00800 2.09073 D78 -1.06608 -0.00018 -0.00869 0.00158 -0.00712 -1.07320 D79 0.00720 0.00019 0.00111 0.00667 0.00778 0.01498 D80 3.14157 -0.00022 -0.00851 0.00117 -0.00734 3.13423 D81 -2.06461 0.00013 0.00057 0.00732 0.00788 -2.05673 D82 1.06977 -0.00029 -0.00905 0.00182 -0.00724 1.06253 D83 -0.01263 -0.00031 -0.00167 -0.01102 -0.01269 -0.02532 D84 3.13481 0.00002 0.00611 -0.00657 -0.00046 3.13434 D85 0.01295 0.00030 0.00155 0.01090 0.01244 0.02539 D86 -3.13532 0.00001 -0.00564 0.00677 0.00113 -3.13419 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.012130 0.001800 NO RMS Displacement 0.001723 0.001200 NO Predicted change in Energy=-1.325488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118415 1.289791 -0.035059 2 6 0 -2.340952 0.672646 -0.657411 3 6 0 -2.340984 -0.671340 -0.658386 4 6 0 -1.118600 -1.289509 -0.036761 5 1 0 -1.146318 2.407352 -0.048616 6 1 0 -3.133177 1.317513 -1.046689 7 1 0 -3.133285 -1.315579 -1.048544 8 1 0 -1.146647 -2.407019 -0.051791 9 6 0 -1.016858 0.761878 1.402859 10 1 0 -1.882454 1.150566 1.996181 11 1 0 -0.078651 1.152456 1.874950 12 6 0 -1.017008 -0.763469 1.401837 13 1 0 -1.882796 -1.152712 1.994515 14 1 0 -0.078980 -1.154914 1.873549 15 6 0 0.089369 -0.774349 -0.833594 16 6 0 0.089640 0.775092 -0.832753 17 1 0 0.054948 -1.179607 -1.878165 18 1 0 0.055296 1.181475 -1.876914 19 8 0 2.153084 -0.000546 0.115568 20 6 0 1.415926 1.142538 -0.208938 21 6 0 1.415426 -1.142984 -0.210060 22 8 0 1.954954 -2.208946 0.036252 23 8 0 1.955996 2.208022 0.038271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504256 0.000000 3 C 2.393585 1.343987 0.000000 4 C 2.579301 2.393617 1.504252 0.000000 5 H 1.117991 2.192484 3.358182 3.696983 0.000000 6 H 2.254646 1.093166 2.175749 3.446018 2.476188 7 H 3.445984 2.175734 1.093164 2.254626 4.336831 8 H 3.696956 3.358196 2.192483 1.117963 4.814372 9 C 1.535126 2.450693 2.838337 2.508196 2.197981 10 H 2.174644 2.734991 3.252126 3.266542 2.510499 11 H 2.179014 3.429442 3.855149 3.270982 2.532742 12 C 2.508153 2.838267 2.450698 1.535124 3.489218 13 H 3.266385 3.251854 2.734875 2.174579 4.170233 14 H 3.271054 3.855159 3.429461 2.179039 4.186128 15 C 2.521324 2.833954 2.438836 1.536073 3.502332 16 C 1.536433 2.439060 2.833814 2.521115 2.192426 17 H 3.297234 3.265183 2.736181 2.186335 4.201971 18 H 2.186724 2.736439 3.264949 3.296961 2.507853 19 O 3.519994 4.609451 4.609297 3.519736 4.087906 20 C 2.544563 3.812618 4.196013 3.516862 2.861914 21 C 3.517012 4.196071 3.812356 2.544167 4.381037 22 O 4.657451 5.219153 4.615392 3.208961 5.561951 23 O 3.209443 4.615746 5.219204 4.657412 3.109925 6 7 8 9 10 6 H 0.000000 7 H 2.633093 0.000000 8 H 4.336849 2.476184 0.000000 9 C 3.284481 3.847657 3.489235 0.000000 10 H 3.294122 4.113004 4.170373 1.119091 0.000000 11 H 4.230053 4.895794 4.186025 1.120559 1.807873 12 C 3.847589 3.284482 2.197975 1.525348 2.183065 13 H 4.112711 3.294004 2.510492 2.183017 2.303279 14 H 4.895795 4.230038 2.532709 2.185236 2.929641 15 C 3.847869 3.274848 2.191931 2.930095 3.949811 16 C 3.275139 3.847689 3.502019 2.494488 3.468862 17 H 4.134139 3.297209 2.507193 3.960209 4.918719 18 H 3.297596 4.133826 4.201551 3.475987 4.330901 19 O 5.570697 5.570472 4.087462 3.505273 4.598623 20 C 4.628907 5.238568 4.380734 2.942997 3.967610 21 C 5.238681 4.628565 2.861302 3.485114 4.583000 22 O 6.284724 5.278737 3.109166 4.418719 5.463821 23 O 5.279187 6.284720 5.561754 3.576492 4.436815 11 12 13 14 15 11 H 0.000000 12 C 2.185204 0.000000 13 H 2.929681 1.119091 0.000000 14 H 2.307370 1.120553 1.807869 0.000000 15 C 3.328216 2.494262 3.468544 2.738941 0.000000 16 C 2.739047 2.930057 3.949731 3.328277 1.549441 17 H 4.420660 3.475727 4.330500 3.754185 1.120958 18 H 3.754367 3.960159 4.918597 4.420715 2.216962 19 O 3.066835 3.505143 4.598506 3.066785 2.399708 20 C 2.564459 3.485202 4.583115 3.442351 2.413380 21 C 3.442177 2.942615 3.967180 2.564141 1.510998 22 O 4.337670 3.575862 4.436074 2.936585 2.509006 23 O 2.937244 4.419031 5.464225 4.338054 3.624773 16 17 18 19 20 16 C 0.000000 17 H 2.216966 0.000000 18 H 1.120982 2.361082 0.000000 19 O 2.399735 3.125273 3.125359 0.000000 20 C 1.511025 3.167165 2.152899 1.398337 0.000000 21 C 2.413394 2.152862 3.167249 1.398335 2.285523 22 O 3.624783 2.886963 4.331727 2.218689 3.403398 23 O 2.509035 4.331597 2.886935 2.218691 1.219854 21 22 23 21 C 0.000000 22 O 1.219851 0.000000 23 O 3.403399 4.416969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123635 1.289727 -0.033034 2 6 0 -2.343423 0.672096 -0.660278 3 6 0 -2.343260 -0.671891 -0.660585 4 6 0 -1.123446 -1.289574 -0.033453 5 1 0 -1.151639 2.407276 -0.047267 6 1 0 -3.134075 1.316655 -1.053248 7 1 0 -3.133801 -1.316438 -1.053792 8 1 0 -1.151270 -2.407095 -0.048044 9 6 0 -1.028127 0.762544 1.405566 10 1 0 -1.896296 1.151402 1.995003 11 1 0 -0.091994 1.153491 1.881453 12 6 0 -1.028056 -0.762804 1.405303 13 1 0 -1.896304 -1.151877 1.994483 14 1 0 -0.091989 -1.153878 1.881200 15 6 0 0.087831 -0.774636 -0.825391 16 6 0 0.087878 0.774805 -0.825321 17 1 0 0.057916 -1.180419 -1.869897 18 1 0 0.057923 1.180663 -1.869821 19 8 0 2.147376 -0.000063 0.132164 20 6 0 1.411444 1.142752 -0.196048 21 6 0 1.411273 -1.142770 -0.196033 22 8 0 1.949900 -2.208532 0.053105 23 8 0 1.950305 2.208437 0.052927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965505 0.9029246 0.6742161 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3683908079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Product\JHooton_exo_ProductOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000307 -0.000013 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159907594719 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.000325500 -0.000225570 -0.000135589 2 6 -0.000025495 0.000112337 -0.000046430 3 6 -0.000075524 -0.000112299 -0.000025584 4 6 0.000182440 0.000171842 -0.000047294 5 1 0.000041332 0.000068669 -0.000008556 6 1 -0.000014967 -0.000057503 -0.000030462 7 1 -0.000015601 0.000055523 -0.000033708 8 1 0.000013714 -0.000105020 0.000009020 9 6 -0.000041250 0.000044274 -0.000078192 10 1 0.000003149 0.000005112 0.000088521 11 1 0.000019439 0.000012536 0.000115162 12 6 -0.000076849 -0.000045096 -0.000048634 13 1 0.000002815 -0.000008958 0.000096017 14 1 0.000022534 -0.000010949 0.000114207 15 6 0.000016104 0.000151703 0.000008752 16 6 -0.000120744 -0.000063022 0.000107435 17 1 -0.000066074 -0.000091026 0.000012663 18 1 -0.000080588 0.000093564 0.000048197 19 8 -0.000096140 0.000002233 0.000158591 20 6 -0.000043321 0.000177274 -0.000250418 21 6 -0.000004506 -0.000166701 -0.000245312 22 8 0.000020484 -0.000122323 0.000095041 23 8 0.000013548 0.000113403 0.000096573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325500 RMS 0.000101804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264813 RMS 0.000053903 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -9.98D-06 DEPred=-1.33D-05 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 1.4270D+00 9.4852D-02 Trust test= 7.53D-01 RLast= 3.16D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00559 0.00732 0.00751 0.00921 0.01516 Eigenvalues --- 0.01879 0.02110 0.02213 0.02811 0.03114 Eigenvalues --- 0.03210 0.03656 0.03889 0.04295 0.04599 Eigenvalues --- 0.04816 0.05105 0.05198 0.05294 0.05414 Eigenvalues --- 0.05773 0.06294 0.07683 0.07956 0.07995 Eigenvalues --- 0.08049 0.08439 0.08835 0.09454 0.10258 Eigenvalues --- 0.12198 0.15637 0.15828 0.16005 0.16779 Eigenvalues --- 0.19249 0.22091 0.24994 0.25096 0.25444 Eigenvalues --- 0.27893 0.28018 0.29291 0.30419 0.30734 Eigenvalues --- 0.31256 0.31342 0.31402 0.31437 0.32387 Eigenvalues --- 0.32622 0.32658 0.32665 0.32918 0.34203 Eigenvalues --- 0.34207 0.35183 0.39957 0.44041 0.44270 Eigenvalues --- 0.50334 0.95271 0.96341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.11102506D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69187 0.16374 0.10396 0.04043 Iteration 1 RMS(Cart)= 0.00068303 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84263 0.00005 0.00020 -0.00003 0.00018 2.84281 R2 2.11270 0.00007 0.00023 -0.00004 0.00019 2.11289 R3 2.90097 0.00012 -0.00013 0.00019 0.00006 2.90103 R4 2.90344 -0.00026 -0.00016 -0.00059 -0.00075 2.90269 R5 2.53977 -0.00001 0.00012 0.00002 0.00014 2.53990 R6 2.06578 -0.00001 -0.00010 0.00007 -0.00002 2.06576 R7 2.84262 0.00006 0.00021 -0.00003 0.00019 2.84281 R8 2.06578 -0.00001 -0.00010 0.00008 -0.00002 2.06576 R9 2.11264 0.00010 0.00024 0.00005 0.00029 2.11293 R10 2.90096 0.00013 -0.00012 0.00021 0.00009 2.90105 R11 2.90276 -0.00006 -0.00008 0.00063 0.00056 2.90331 R12 2.11478 0.00005 0.00007 0.00006 0.00013 2.11491 R13 2.11755 0.00007 0.00010 0.00011 0.00020 2.11775 R14 2.88249 0.00005 0.00014 -0.00008 0.00006 2.88255 R15 2.11478 0.00005 0.00008 0.00007 0.00015 2.11492 R16 2.11754 0.00007 0.00009 0.00012 0.00021 2.11775 R17 2.92802 0.00008 -0.00020 0.00000 -0.00020 2.92782 R18 2.11830 0.00002 -0.00002 0.00003 0.00002 2.11832 R19 2.85537 -0.00003 0.00008 -0.00015 -0.00006 2.85531 R20 2.11835 -0.00001 -0.00003 -0.00004 -0.00007 2.11828 R21 2.85542 -0.00006 0.00007 -0.00025 -0.00018 2.85524 R22 2.64247 0.00012 0.00005 0.00022 0.00027 2.64275 R23 2.64247 0.00012 0.00005 0.00023 0.00028 2.64275 R24 2.30519 0.00012 0.00000 0.00009 0.00009 2.30528 R25 2.30518 0.00014 0.00001 0.00009 0.00010 2.30528 A1 1.96579 0.00000 -0.00021 0.00035 0.00015 1.96594 A2 1.87571 0.00001 -0.00016 0.00032 0.00016 1.87587 A3 1.86166 -0.00004 -0.00003 -0.00032 -0.00035 1.86131 A4 1.93560 -0.00002 -0.00021 0.00009 -0.00012 1.93548 A5 1.92644 -0.00004 0.00006 -0.00065 -0.00060 1.92584 A6 1.89557 0.00009 0.00059 0.00022 0.00080 1.89637 A7 1.99389 0.00000 -0.00016 0.00003 -0.00013 1.99376 A8 2.08782 0.00006 0.00053 0.00001 0.00054 2.08836 A9 2.20140 -0.00007 -0.00037 -0.00003 -0.00040 2.20100 A10 1.99394 -0.00003 -0.00017 -0.00006 -0.00024 1.99370 A11 2.20137 -0.00005 -0.00036 0.00001 -0.00034 2.20103 A12 2.08779 0.00008 0.00053 0.00006 0.00059 2.08839 A13 1.96583 0.00000 -0.00021 0.00032 0.00012 1.96595 A14 1.87572 0.00003 -0.00020 0.00024 0.00004 1.87576 A15 1.86174 -0.00006 -0.00001 -0.00045 -0.00047 1.86127 A16 1.93562 -0.00003 -0.00022 0.00007 -0.00015 1.93547 A17 1.92623 0.00000 0.00009 -0.00031 -0.00022 1.92601 A18 1.89564 0.00007 0.00059 0.00013 0.00071 1.89636 A19 1.90286 0.00004 0.00035 0.00007 0.00043 1.90329 A20 1.90726 0.00005 0.00043 0.00022 0.00065 1.90790 A21 1.92118 -0.00002 -0.00011 0.00002 -0.00008 1.92109 A22 1.87883 -0.00004 -0.00054 -0.00014 -0.00069 1.87814 A23 1.92581 0.00000 -0.00005 -0.00010 -0.00015 1.92566 A24 1.92721 -0.00003 -0.00008 -0.00007 -0.00015 1.92707 A25 1.92123 -0.00004 -0.00012 -0.00008 -0.00020 1.92103 A26 1.90278 0.00004 0.00034 0.00019 0.00052 1.90330 A27 1.90730 0.00007 0.00044 0.00018 0.00062 1.90792 A28 1.92574 0.00002 -0.00005 -0.00001 -0.00005 1.92569 A29 1.92726 -0.00003 -0.00008 -0.00013 -0.00020 1.92706 A30 1.87883 -0.00004 -0.00053 -0.00015 -0.00068 1.87815 A31 1.91265 -0.00002 -0.00005 -0.00008 -0.00014 1.91251 A32 1.91559 -0.00003 -0.00036 -0.00049 -0.00085 1.91474 A33 1.97606 -0.00005 -0.00054 0.00005 -0.00050 1.97556 A34 1.94125 0.00004 0.00065 0.00025 0.00090 1.94215 A35 1.81686 0.00006 0.00007 0.00012 0.00020 1.81706 A36 1.90000 0.00000 0.00029 0.00020 0.00049 1.90049 A37 1.91255 0.00002 -0.00006 0.00005 -0.00001 1.91254 A38 1.91567 -0.00005 -0.00039 -0.00064 -0.00103 1.91463 A39 1.97614 -0.00007 -0.00055 -0.00012 -0.00068 1.97547 A40 1.94122 0.00004 0.00066 0.00034 0.00100 1.94222 A41 1.81683 0.00005 0.00008 0.00019 0.00027 1.81710 A42 1.89999 0.00001 0.00031 0.00025 0.00056 1.90055 A43 1.91317 0.00010 0.00011 0.00027 0.00039 1.91357 A44 1.93878 -0.00009 -0.00009 -0.00032 -0.00039 1.93839 A45 2.32495 0.00004 0.00001 0.00021 0.00022 2.32517 A46 2.01927 0.00006 0.00009 0.00012 0.00022 2.01948 A47 1.93878 -0.00011 -0.00009 -0.00032 -0.00039 1.93838 A48 2.32495 0.00005 0.00001 0.00021 0.00022 2.32517 A49 2.01927 0.00006 0.00010 0.00012 0.00022 2.01949 D1 3.14145 -0.00002 0.00013 -0.00015 -0.00002 3.14143 D2 -0.01259 -0.00001 0.00009 0.00047 0.00055 -0.01203 D3 -1.00473 -0.00003 -0.00038 0.00041 0.00004 -1.00469 D4 2.12442 -0.00002 -0.00042 0.00103 0.00061 2.12503 D5 1.02546 0.00006 0.00021 0.00066 0.00087 1.02633 D6 -2.12858 0.00007 0.00016 0.00128 0.00144 -2.12714 D7 -1.15451 0.00001 0.00023 -0.00019 0.00003 -1.15447 D8 3.07948 0.00001 0.00043 -0.00019 0.00025 3.07973 D9 0.96021 0.00002 0.00032 -0.00026 0.00007 0.96028 D10 1.00108 0.00001 -0.00027 0.00052 0.00025 1.00133 D11 -1.04812 0.00000 -0.00006 0.00053 0.00046 -1.04766 D12 3.11580 0.00002 -0.00017 0.00045 0.00028 3.11608 D13 3.12091 0.00000 0.00005 -0.00010 -0.00004 3.12087 D14 1.07171 0.00000 0.00026 -0.00009 0.00017 1.07188 D15 -1.04755 0.00001 0.00015 -0.00016 -0.00001 -1.04757 D16 -0.97468 -0.00005 -0.00031 -0.00025 -0.00056 -0.97524 D17 1.16187 -0.00001 0.00022 -0.00021 0.00001 1.16188 D18 -2.99434 -0.00008 -0.00004 -0.00044 -0.00049 -2.99483 D19 -3.11554 0.00000 -0.00007 -0.00009 -0.00016 -3.11570 D20 -0.97899 0.00003 0.00046 -0.00005 0.00041 -0.97858 D21 1.14799 -0.00004 0.00019 -0.00028 -0.00009 1.14790 D22 1.04221 -0.00001 -0.00022 0.00007 -0.00016 1.04205 D23 -3.10442 0.00002 0.00031 0.00011 0.00041 -3.10401 D24 -0.97745 -0.00005 0.00004 -0.00013 -0.00009 -0.97753 D25 0.00015 0.00000 0.00001 -0.00029 -0.00028 -0.00013 D26 3.12812 0.00002 -0.00003 0.00083 0.00081 3.12893 D27 -3.12804 -0.00001 0.00005 -0.00096 -0.00090 -3.12895 D28 -0.00008 0.00001 0.00002 0.00017 0.00018 0.00010 D29 3.14156 0.00002 -0.00015 0.00055 0.00040 -3.14123 D30 1.00449 0.00004 0.00040 0.00009 0.00049 1.00498 D31 -1.02583 -0.00002 -0.00017 0.00005 -0.00012 -1.02595 D32 0.01263 0.00000 -0.00011 -0.00050 -0.00061 0.01202 D33 -2.12444 0.00002 0.00044 -0.00096 -0.00052 -2.12495 D34 2.12843 -0.00004 -0.00013 -0.00100 -0.00113 2.12730 D35 -0.96022 -0.00003 -0.00048 0.00005 -0.00043 -0.96065 D36 1.15440 -0.00001 -0.00040 0.00011 -0.00029 1.15412 D37 -3.07960 0.00000 -0.00059 0.00014 -0.00045 -3.08005 D38 -3.11587 -0.00002 0.00005 -0.00056 -0.00051 -3.11638 D39 -1.00125 0.00000 0.00013 -0.00049 -0.00036 -1.00161 D40 1.04793 0.00001 -0.00006 -0.00046 -0.00053 1.04740 D41 1.04769 -0.00005 -0.00031 -0.00029 -0.00060 1.04709 D42 -3.12088 -0.00003 -0.00023 -0.00023 -0.00046 -3.12133 D43 -1.07170 -0.00002 -0.00042 -0.00020 -0.00062 -1.07232 D44 0.97465 0.00004 0.00019 0.00030 0.00049 0.97514 D45 -1.16196 0.00002 -0.00035 0.00036 0.00001 -1.16194 D46 2.99436 0.00007 -0.00008 0.00043 0.00035 2.99471 D47 3.11547 0.00000 -0.00002 0.00022 0.00021 3.11567 D48 0.97887 -0.00002 -0.00055 0.00028 -0.00027 0.97859 D49 -1.14800 0.00003 -0.00029 0.00035 0.00006 -1.14794 D50 -1.04234 0.00001 0.00014 0.00019 0.00034 -1.04200 D51 3.10425 -0.00001 -0.00039 0.00025 -0.00014 3.10410 D52 0.97738 0.00004 -0.00013 0.00032 0.00019 0.97757 D53 0.00005 -0.00001 0.00010 0.00005 0.00015 0.00020 D54 -2.10078 -0.00004 -0.00021 -0.00013 -0.00033 -2.10111 D55 2.10748 0.00003 0.00053 0.00014 0.00067 2.10815 D56 2.10098 0.00003 0.00044 0.00009 0.00053 2.10151 D57 0.00016 0.00000 0.00013 -0.00009 0.00004 0.00020 D58 -2.07477 0.00006 0.00087 0.00018 0.00105 -2.07373 D59 -2.10726 -0.00004 -0.00031 -0.00019 -0.00051 -2.10777 D60 2.07510 -0.00007 -0.00062 -0.00037 -0.00100 2.07410 D61 0.00017 0.00000 0.00011 -0.00011 0.00001 0.00017 D62 0.00007 0.00000 0.00008 -0.00012 -0.00004 0.00003 D63 -2.12118 0.00002 0.00017 0.00043 0.00060 -2.12058 D64 2.11873 -0.00004 -0.00055 -0.00013 -0.00069 2.11804 D65 2.12131 -0.00001 0.00001 -0.00063 -0.00062 2.12070 D66 0.00006 0.00000 0.00011 -0.00008 0.00003 0.00009 D67 -2.04322 -0.00006 -0.00062 -0.00064 -0.00126 -2.04448 D68 -2.11855 0.00004 0.00071 -0.00020 0.00050 -2.11805 D69 2.04338 0.00006 0.00080 0.00035 0.00115 2.04453 D70 0.00010 0.00000 0.00007 -0.00022 -0.00014 -0.00004 D71 -2.09101 0.00005 0.00296 -0.00080 0.00216 -2.08885 D72 1.07283 -0.00005 0.00109 -0.00178 -0.00069 1.07213 D73 -0.01516 0.00003 0.00265 -0.00080 0.00185 -0.01330 D74 -3.13451 -0.00007 0.00078 -0.00178 -0.00100 -3.13551 D75 2.05660 0.00011 0.00358 -0.00035 0.00323 2.05984 D76 -1.06275 0.00001 0.00171 -0.00133 0.00038 -1.06237 D77 2.09073 -0.00001 -0.00309 0.00129 -0.00180 2.08894 D78 -1.07320 0.00008 -0.00107 0.00189 0.00082 -1.07238 D79 0.01498 -0.00003 -0.00278 0.00117 -0.00161 0.01337 D80 3.13423 0.00006 -0.00076 0.00177 0.00101 3.13524 D81 -2.05673 -0.00011 -0.00374 0.00056 -0.00317 -2.05990 D82 1.06253 -0.00002 -0.00172 0.00116 -0.00056 1.06197 D83 -0.02532 0.00005 0.00460 -0.00174 0.00286 -0.02246 D84 3.13434 -0.00002 0.00297 -0.00222 0.00074 3.13508 D85 0.02539 -0.00005 -0.00454 0.00159 -0.00296 0.02243 D86 -3.13419 0.00003 -0.00303 0.00238 -0.00065 -3.13484 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-1.800067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117769 1.289461 -0.035087 2 6 0 -2.340454 0.672606 -0.657663 3 6 0 -2.340800 -0.671453 -0.658351 4 6 0 -1.118319 -1.289491 -0.036548 5 1 0 -1.145127 2.407135 -0.048770 6 1 0 -3.132418 1.317212 -1.047866 7 1 0 -3.133037 -1.315283 -1.049289 8 1 0 -1.146096 -2.407163 -0.051527 9 6 0 -1.016490 0.761818 1.402984 10 1 0 -1.881944 1.150643 1.996556 11 1 0 -0.078419 1.152129 1.875823 12 6 0 -1.016985 -0.763562 1.402157 13 1 0 -1.882806 -1.152507 1.995130 14 1 0 -0.079250 -1.154982 1.874735 15 6 0 0.089397 -0.774275 -0.834293 16 6 0 0.089549 0.775061 -0.833327 17 1 0 0.053764 -1.180396 -1.878496 18 1 0 0.053901 1.182555 -1.876972 19 8 0 2.151889 -0.000359 0.116843 20 6 0 1.415595 1.142938 -0.209488 21 6 0 1.415439 -1.143139 -0.210945 22 8 0 1.954740 -2.209116 0.036063 23 8 0 1.955154 2.208523 0.038635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504350 0.000000 3 C 2.393626 1.344060 0.000000 4 C 2.578952 2.393579 1.504350 0.000000 5 H 1.118093 2.192748 3.358411 3.696743 0.000000 6 H 2.255062 1.093153 2.175585 3.445905 2.476984 7 H 3.445954 2.175606 1.093155 2.255082 4.336959 8 H 3.696768 3.358402 2.192770 1.118117 4.814298 9 C 1.535159 2.450939 2.838515 2.508086 2.198000 10 H 2.175042 2.735622 3.252556 3.266633 2.510982 11 H 2.179607 3.430057 3.855627 3.271095 2.533173 12 C 2.508133 2.838487 2.450850 1.535169 3.489259 13 H 3.266537 3.252351 2.735348 2.175068 4.170461 14 H 3.271275 3.855665 3.430004 2.179624 4.186244 15 C 2.520909 2.833521 2.438726 1.536367 3.501780 16 C 1.536037 2.438497 2.833657 2.521146 2.191716 17 H 3.297096 3.264404 2.735272 2.185967 4.201859 18 H 2.185585 2.734904 3.264502 3.297313 2.505911 19 O 3.518150 4.608024 4.608204 3.518473 4.085801 20 C 2.543583 3.811820 4.195711 3.516723 2.860301 21 C 3.516477 4.195619 3.812085 2.543967 4.380325 22 O 4.656760 5.218646 4.615006 3.208531 5.561128 23 O 3.208265 4.614771 5.218742 4.657037 3.107866 6 7 8 9 10 6 H 0.000000 7 H 2.632495 0.000000 8 H 4.336950 2.477028 0.000000 9 C 3.285161 3.848085 3.489246 0.000000 10 H 3.295442 4.113781 4.170623 1.119162 0.000000 11 H 4.231090 4.896436 4.186068 1.120668 1.807562 12 C 3.848025 3.285066 2.198020 1.525380 2.183035 13 H 4.113498 3.295157 2.511116 2.183066 2.303150 14 H 4.896445 4.230984 2.533101 2.185198 2.929240 15 C 3.847080 3.274598 2.192143 2.930525 3.950342 16 C 3.274298 3.847237 3.502081 2.494912 3.469306 17 H 4.132765 3.295676 2.506479 3.960525 4.919018 18 H 3.295175 4.132895 4.202180 3.475755 4.330443 19 O 5.569241 5.569500 4.086289 3.503384 4.596731 20 C 4.627923 5.238145 4.380688 2.942848 3.967424 21 C 5.238012 4.628292 2.860880 3.485385 4.583365 22 O 6.284033 5.278484 3.108388 4.418499 5.463667 23 O 5.278097 6.284144 5.561514 3.575622 4.435751 11 12 13 14 15 11 H 0.000000 12 C 2.185208 0.000000 13 H 2.929401 1.119170 0.000000 14 H 2.307111 1.120663 1.807571 0.000000 15 C 3.329252 2.495176 3.469622 2.740841 0.000000 16 C 2.740417 2.930727 3.950426 3.329737 1.549335 17 H 4.421884 3.476053 4.330826 3.755673 1.120966 18 H 3.755250 3.960663 4.918995 4.422342 2.217571 19 O 3.065373 3.503751 4.597191 3.066157 2.399474 20 C 2.565285 3.485625 4.583541 3.443687 2.413480 21 C 3.443032 2.943274 3.968031 2.565988 1.510964 22 O 4.337790 3.575890 4.436341 2.937521 2.509142 23 O 2.937116 4.418833 5.463911 4.338574 3.624932 16 17 18 19 20 16 C 0.000000 17 H 2.217537 0.000000 18 H 1.120945 2.362952 0.000000 19 O 2.399447 3.126659 3.126681 0.000000 20 C 1.510929 3.168289 2.153203 1.398481 0.000000 21 C 2.413469 2.153201 3.168325 1.398481 2.286077 22 O 3.624926 2.887475 4.333165 2.219009 3.404003 23 O 2.509106 4.333065 2.887373 2.219005 1.219902 21 22 23 21 C 0.000000 22 O 1.219904 0.000000 23 O 3.404001 4.417640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122759 1.289505 -0.033006 2 6 0 -2.342830 0.672273 -0.660318 3 6 0 -2.343140 -0.671787 -0.660262 4 6 0 -1.123240 -1.289447 -0.033039 5 1 0 -1.150088 2.407171 -0.047423 6 1 0 -3.133181 1.316641 -1.054169 7 1 0 -3.133729 -1.315854 -1.054133 8 1 0 -1.150927 -2.407127 -0.047512 9 6 0 -1.027448 0.762664 1.405766 10 1 0 -1.895371 1.151794 1.995519 11 1 0 -0.091360 1.153262 1.882285 12 6 0 -1.027901 -0.762717 1.405784 13 1 0 -1.896171 -1.151356 1.995367 14 1 0 -0.092130 -1.153849 1.882473 15 6 0 0.087770 -0.774641 -0.826040 16 6 0 0.087880 0.774695 -0.825933 17 1 0 0.056489 -1.181342 -1.870157 18 1 0 0.056562 1.181609 -1.869944 19 8 0 2.146270 -0.000142 0.133233 20 6 0 1.411311 1.142954 -0.196791 21 6 0 1.411218 -1.143123 -0.196980 22 8 0 1.949513 -2.208949 0.052860 23 8 0 1.949808 2.208691 0.052982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961305 0.9031976 0.6743861 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3717088488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\Opt_Exo_Product\JHooton_exo_ProductOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000033 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.159909312067 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.000004292 -0.000033184 0.000035418 2 6 -0.000033413 0.000022260 0.000005922 3 6 0.000014828 -0.000020645 -0.000024688 4 6 0.000144081 0.000085324 -0.000040439 5 1 -0.000014375 0.000033009 0.000019555 6 1 0.000001397 -0.000016312 0.000004664 7 1 0.000001877 0.000018994 0.000009091 8 1 0.000008154 -0.000000120 0.000004435 9 6 -0.000025513 0.000024674 -0.000035276 10 1 0.000003304 0.000006443 0.000009745 11 1 -0.000007352 0.000005203 0.000007502 12 6 0.000002040 -0.000025651 -0.000066608 13 1 0.000007932 -0.000003757 0.000004608 14 1 -0.000005712 -0.000006292 0.000005885 15 6 -0.000091230 -0.000022422 0.000072211 16 6 0.000019180 -0.000060823 -0.000006358 17 1 -0.000019272 -0.000006591 0.000007127 18 1 0.000000941 0.000001946 -0.000024406 19 8 0.000014609 -0.000001924 -0.000004591 20 6 0.000021527 0.000005587 -0.000005794 21 6 -0.000040169 -0.000012457 0.000029284 22 8 -0.000002504 0.000058226 -0.000010779 23 8 -0.000004625 -0.000051487 0.000003491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144081 RMS 0.000032826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155359 RMS 0.000018699 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.72D-06 DEPred=-1.80D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 9.36D-03 DXNew= 1.4270D+00 2.8076D-02 Trust test= 9.54D-01 RLast= 9.36D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00559 0.00752 0.00770 0.00921 0.01540 Eigenvalues --- 0.01885 0.02124 0.02201 0.02818 0.03167 Eigenvalues --- 0.03221 0.03654 0.03974 0.04306 0.04605 Eigenvalues --- 0.04794 0.05106 0.05157 0.05269 0.05307 Eigenvalues --- 0.05785 0.06302 0.07686 0.07955 0.07984 Eigenvalues --- 0.08051 0.08140 0.08805 0.09261 0.10581 Eigenvalues --- 0.11977 0.15631 0.15865 0.16009 0.18327 Eigenvalues --- 0.19249 0.22336 0.24995 0.25011 0.25751 Eigenvalues --- 0.27948 0.28151 0.29176 0.30431 0.30760 Eigenvalues --- 0.31195 0.31342 0.31410 0.31438 0.32405 Eigenvalues --- 0.32592 0.32664 0.32685 0.32930 0.34207 Eigenvalues --- 0.34309 0.35934 0.41399 0.44041 0.45362 Eigenvalues --- 0.50305 0.95271 0.97603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17362985D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78050 0.14574 0.03682 0.01941 0.01753 Iteration 1 RMS(Cart)= 0.00018880 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84281 0.00000 0.00001 0.00004 0.00005 2.84286 R2 2.11289 0.00003 0.00002 0.00009 0.00011 2.11300 R3 2.90103 -0.00004 -0.00011 0.00004 -0.00007 2.90096 R4 2.90269 0.00004 0.00017 0.00011 0.00028 2.90297 R5 2.53990 -0.00001 0.00001 0.00000 0.00001 2.53992 R6 2.06576 -0.00001 -0.00001 -0.00002 -0.00004 2.06572 R7 2.84281 0.00000 0.00001 0.00005 0.00006 2.84287 R8 2.06576 -0.00002 -0.00001 -0.00003 -0.00004 2.06572 R9 2.11293 0.00000 0.00000 0.00004 0.00004 2.11297 R10 2.90105 -0.00005 -0.00011 0.00002 -0.00009 2.90096 R11 2.90331 -0.00016 -0.00011 -0.00061 -0.00072 2.90259 R12 2.11491 0.00000 -0.00001 0.00003 0.00002 2.11493 R13 2.11775 0.00000 -0.00002 0.00003 0.00001 2.11777 R14 2.88255 0.00001 0.00003 0.00001 0.00004 2.88259 R15 2.11492 0.00000 -0.00001 0.00002 0.00001 2.11493 R16 2.11775 0.00000 -0.00002 0.00004 0.00002 2.11776 R17 2.92782 -0.00003 -0.00006 -0.00001 -0.00007 2.92775 R18 2.11832 0.00000 -0.00002 0.00002 0.00001 2.11833 R19 2.85531 -0.00002 0.00004 -0.00010 -0.00007 2.85524 R20 2.11828 0.00002 0.00000 0.00007 0.00006 2.11834 R21 2.85524 0.00001 0.00006 -0.00003 0.00003 2.85527 R22 2.64275 -0.00003 -0.00005 0.00002 -0.00003 2.64272 R23 2.64275 -0.00003 -0.00005 0.00002 -0.00003 2.64271 R24 2.30528 -0.00005 -0.00002 -0.00001 -0.00003 2.30525 R25 2.30528 -0.00005 -0.00003 -0.00001 -0.00003 2.30525 A1 1.96594 0.00000 -0.00006 0.00004 -0.00001 1.96593 A2 1.87587 0.00001 -0.00008 -0.00004 -0.00012 1.87575 A3 1.86131 -0.00001 0.00006 -0.00012 -0.00005 1.86125 A4 1.93548 -0.00001 -0.00003 -0.00011 -0.00014 1.93534 A5 1.92584 0.00003 0.00011 0.00008 0.00019 1.92604 A6 1.89637 -0.00001 -0.00001 0.00015 0.00014 1.89651 A7 1.99376 -0.00002 -0.00002 -0.00007 -0.00009 1.99367 A8 2.08836 0.00002 0.00005 0.00009 0.00014 2.08850 A9 2.20100 0.00000 -0.00003 -0.00002 -0.00005 2.20095 A10 1.99370 0.00001 0.00000 0.00000 0.00000 1.99370 A11 2.20103 -0.00002 -0.00004 -0.00006 -0.00010 2.20093 A12 2.08839 0.00001 0.00004 0.00006 0.00010 2.08848 A13 1.96595 0.00000 -0.00005 0.00005 0.00000 1.96594 A14 1.87576 -0.00001 -0.00006 0.00006 0.00000 1.87576 A15 1.86127 0.00001 0.00009 -0.00005 0.00005 1.86132 A16 1.93547 0.00000 -0.00002 -0.00010 -0.00012 1.93535 A17 1.92601 -0.00001 0.00003 -0.00011 -0.00007 1.92593 A18 1.89636 0.00002 0.00001 0.00016 0.00017 1.89653 A19 1.90329 0.00000 0.00000 0.00010 0.00010 1.90339 A20 1.90790 0.00001 -0.00002 0.00009 0.00007 1.90798 A21 1.92109 -0.00001 -0.00001 -0.00007 -0.00007 1.92102 A22 1.87814 -0.00001 -0.00002 -0.00012 -0.00014 1.87800 A23 1.92566 0.00002 0.00003 0.00001 0.00005 1.92570 A24 1.92707 0.00000 0.00001 -0.00002 0.00000 1.92707 A25 1.92103 0.00001 0.00001 0.00000 0.00001 1.92104 A26 1.90330 0.00000 -0.00002 0.00007 0.00004 1.90335 A27 1.90792 -0.00001 -0.00001 0.00009 0.00008 1.90800 A28 1.92569 0.00000 0.00001 -0.00003 -0.00002 1.92568 A29 1.92706 0.00000 0.00003 0.00000 0.00003 1.92709 A30 1.87815 0.00000 -0.00002 -0.00013 -0.00014 1.87800 A31 1.91251 0.00003 0.00002 0.00003 0.00005 1.91255 A32 1.91474 -0.00002 0.00002 -0.00018 -0.00016 1.91458 A33 1.97556 -0.00001 -0.00007 -0.00004 -0.00011 1.97544 A34 1.94215 0.00000 0.00003 0.00007 0.00010 1.94225 A35 1.81706 -0.00001 -0.00002 0.00005 0.00003 1.81709 A36 1.90049 0.00001 0.00003 0.00009 0.00011 1.90060 A37 1.91254 -0.00001 -0.00002 -0.00002 -0.00004 1.91251 A38 1.91463 0.00000 0.00005 -0.00007 -0.00002 1.91462 A39 1.97547 0.00001 -0.00003 0.00009 0.00006 1.97552 A40 1.94222 0.00000 0.00001 0.00001 0.00002 1.94224 A41 1.81710 -0.00001 -0.00004 0.00000 -0.00003 1.81707 A42 1.90055 0.00000 0.00002 -0.00001 0.00001 1.90056 A43 1.91357 -0.00002 -0.00007 0.00004 -0.00003 1.91354 A44 1.93839 0.00001 0.00007 -0.00006 0.00001 1.93840 A45 2.32517 0.00002 -0.00003 0.00010 0.00007 2.32524 A46 2.01948 -0.00003 -0.00004 -0.00004 -0.00008 2.01940 A47 1.93838 0.00003 0.00007 -0.00005 0.00002 1.93840 A48 2.32517 0.00001 -0.00003 0.00010 0.00006 2.32524 A49 2.01949 -0.00004 -0.00004 -0.00005 -0.00009 2.01940 D1 3.14143 0.00000 0.00001 -0.00009 -0.00008 3.14135 D2 -0.01203 0.00000 0.00000 0.00001 0.00001 -0.01202 D3 -1.00469 -0.00001 -0.00011 -0.00024 -0.00035 -1.00504 D4 2.12503 -0.00001 -0.00012 -0.00013 -0.00025 2.12477 D5 1.02633 -0.00002 -0.00013 -0.00015 -0.00028 1.02605 D6 -2.12714 -0.00002 -0.00014 -0.00004 -0.00018 -2.12732 D7 -1.15447 0.00000 0.00004 0.00018 0.00022 -1.15426 D8 3.07973 0.00000 0.00008 0.00021 0.00029 3.08001 D9 0.96028 0.00001 0.00008 0.00022 0.00029 0.96057 D10 1.00133 -0.00001 -0.00010 0.00013 0.00004 1.00136 D11 -1.04766 0.00000 -0.00006 0.00017 0.00011 -1.04755 D12 3.11608 0.00001 -0.00006 0.00017 0.00011 3.11619 D13 3.12087 0.00002 0.00002 0.00026 0.00028 3.12114 D14 1.07188 0.00002 0.00005 0.00030 0.00035 1.07223 D15 -1.04757 0.00003 0.00005 0.00030 0.00035 -1.04721 D16 -0.97524 0.00000 0.00003 -0.00010 -0.00007 -0.97531 D17 1.16188 0.00000 0.00006 -0.00015 -0.00008 1.16180 D18 -2.99483 0.00001 0.00010 -0.00014 -0.00004 -2.99487 D19 -3.11570 -0.00001 -0.00001 -0.00013 -0.00013 -3.11583 D20 -0.97858 -0.00001 0.00003 -0.00018 -0.00015 -0.97873 D21 1.14790 0.00000 0.00007 -0.00017 -0.00010 1.14779 D22 1.04205 0.00000 -0.00003 -0.00014 -0.00017 1.04188 D23 -3.10401 0.00000 0.00000 -0.00019 -0.00019 -3.10420 D24 -0.97753 0.00001 0.00004 -0.00018 -0.00014 -0.97768 D25 -0.00013 0.00000 0.00007 0.00018 0.00025 0.00012 D26 3.12893 -0.00001 -0.00005 -0.00001 -0.00006 3.12886 D27 -3.12895 0.00000 0.00008 0.00007 0.00014 -3.12881 D28 0.00010 -0.00001 -0.00004 -0.00013 -0.00016 -0.00006 D29 -3.14123 -0.00001 -0.00010 -0.00017 -0.00027 -3.14150 D30 1.00498 0.00000 0.00000 -0.00011 -0.00011 1.00487 D31 -1.02595 -0.00002 -0.00003 -0.00030 -0.00033 -1.02628 D32 0.01202 0.00000 0.00000 0.00002 0.00002 0.01204 D33 -2.12495 0.00001 0.00010 0.00007 0.00018 -2.12478 D34 2.12730 -0.00001 0.00008 -0.00012 -0.00004 2.12726 D35 -0.96065 0.00000 -0.00004 0.00009 0.00005 -0.96060 D36 1.15412 0.00000 -0.00003 0.00010 0.00006 1.15418 D37 -3.08005 -0.00001 -0.00007 0.00003 -0.00004 -3.08010 D38 -3.11638 0.00000 0.00008 0.00005 0.00013 -3.11624 D39 -1.00161 0.00000 0.00009 0.00006 0.00015 -1.00146 D40 1.04740 0.00000 0.00004 0.00000 0.00004 1.04745 D41 1.04709 0.00001 0.00005 0.00014 0.00019 1.04728 D42 -3.12133 0.00001 0.00005 0.00015 0.00020 -3.12113 D43 -1.07232 0.00001 0.00001 0.00009 0.00010 -1.07222 D44 0.97514 0.00001 -0.00005 0.00009 0.00005 0.97519 D45 -1.16194 0.00000 -0.00010 0.00010 -0.00001 -1.16195 D46 2.99471 0.00001 -0.00010 0.00015 0.00004 2.99475 D47 3.11567 0.00001 -0.00003 0.00006 0.00003 3.11571 D48 0.97859 0.00000 -0.00009 0.00006 -0.00002 0.97857 D49 -1.14794 0.00000 -0.00009 0.00011 0.00003 -1.14792 D50 -1.04200 0.00000 -0.00003 -0.00003 -0.00006 -1.04206 D51 3.10410 -0.00001 -0.00009 -0.00002 -0.00011 3.10399 D52 0.97757 0.00000 -0.00009 0.00003 -0.00006 0.97751 D53 0.00020 0.00000 -0.00001 -0.00014 -0.00015 0.00005 D54 -2.10111 0.00000 0.00001 -0.00021 -0.00020 -2.10131 D55 2.10815 0.00000 0.00001 -0.00004 -0.00003 2.10812 D56 2.10151 0.00001 0.00001 -0.00005 -0.00004 2.10147 D57 0.00020 0.00000 0.00003 -0.00012 -0.00009 0.00011 D58 -2.07373 0.00001 0.00002 0.00005 0.00008 -2.07365 D59 -2.10777 0.00000 0.00002 -0.00021 -0.00019 -2.10796 D60 2.07410 0.00000 0.00003 -0.00027 -0.00024 2.07386 D61 0.00017 0.00000 0.00003 -0.00010 -0.00007 0.00010 D62 0.00003 0.00000 0.00003 0.00005 0.00008 0.00011 D63 -2.12058 0.00000 -0.00003 0.00015 0.00012 -2.12046 D64 2.11804 0.00000 -0.00004 0.00015 0.00011 2.11816 D65 2.12070 -0.00001 0.00009 -0.00010 -0.00002 2.12068 D66 0.00009 -0.00001 0.00002 0.00000 0.00002 0.00011 D67 -2.04448 0.00000 0.00002 0.00000 0.00001 -2.04446 D68 -2.11805 0.00000 0.00012 0.00006 0.00018 -2.11787 D69 2.04453 0.00000 0.00006 0.00016 0.00021 2.04474 D70 -0.00004 0.00000 0.00005 0.00016 0.00021 0.00017 D71 -2.08885 -0.00002 0.00036 -0.00058 -0.00022 -2.08907 D72 1.07213 -0.00001 0.00052 -0.00024 0.00029 1.07242 D73 -0.01330 -0.00001 0.00033 -0.00054 -0.00021 -0.01351 D74 -3.13551 0.00001 0.00049 -0.00019 0.00030 -3.13521 D75 2.05984 0.00000 0.00036 -0.00038 -0.00002 2.05981 D76 -1.06237 0.00001 0.00053 -0.00004 0.00048 -1.06188 D77 2.08894 -0.00002 -0.00048 0.00028 -0.00019 2.08874 D78 -1.07238 -0.00001 -0.00055 0.00067 0.00012 -1.07226 D79 0.01337 0.00000 -0.00042 0.00026 -0.00016 0.01321 D80 3.13524 0.00001 -0.00049 0.00065 0.00016 3.13539 D81 -2.05990 0.00000 -0.00042 0.00025 -0.00017 -2.06007 D82 1.06197 0.00001 -0.00049 0.00064 0.00015 1.06212 D83 -0.02246 0.00000 0.00065 -0.00061 0.00003 -0.02243 D84 3.13508 -0.00001 0.00071 -0.00093 -0.00022 3.13486 D85 0.02243 0.00000 -0.00061 0.00073 0.00012 0.02255 D86 -3.13484 -0.00001 -0.00074 0.00045 -0.00029 -3.13513 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.465568D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1181 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5352 -DE/DX = 0.0 ! ! R4 R(1,16) 1.536 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3441 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5043 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1181 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5352 -DE/DX = 0.0 ! ! R11 R(4,15) 1.5364 -DE/DX = -0.0002 ! ! 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) 1.5493 -DE/DX = 0.0 ! ! R18 R(15,17) 1.121 -DE/DX = 0.0 ! ! R19 R(15,21) 1.511 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1209 -DE/DX = 0.0 ! ! R21 R(16,20) 1.5109 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3985 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3985 -DE/DX = 0.0 ! ! R24 R(20,23) 1.2199 -DE/DX = 0.0 ! ! R25 R(21,22) 1.2199 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 112.6401 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.4794 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.6451 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.8949 -DE/DX = 0.0 ! ! A5 A(5,1,16) 110.3427 -DE/DX = 0.0 ! ! A6 A(9,1,16) 108.654 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2343 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.654 -DE/DX = 0.0 ! ! A9 A(3,2,6) 126.1078 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.2308 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.1097 -DE/DX = 0.0 ! ! A12 A(4,3,7) 119.6557 -DE/DX = 0.0 ! ! A13 A(3,4,8) 112.6404 -DE/DX = 0.0 ! ! A14 A(3,4,12) 107.4731 -DE/DX = 0.0 ! ! A15 A(3,4,15) 106.6428 -DE/DX = 0.0 ! ! A16 A(8,4,12) 110.8943 -DE/DX = 0.0 ! ! A17 A(8,4,15) 110.352 -DE/DX = 0.0 ! ! A18 A(12,4,15) 108.6532 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.0505 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.3148 -DE/DX = 0.0 ! ! A21 A(1,9,12) 110.0705 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6094 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3321 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4129 -DE/DX = 0.0 ! ! A25 A(4,12,9) 110.0669 -DE/DX = 0.0 ! ! A26 A(4,12,13) 109.0513 -DE/DX = 0.0 ! ! A27 A(4,12,14) 109.3157 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.3341 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.4124 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.61 -DE/DX = 0.0 ! ! A31 A(4,15,16) 109.5786 -DE/DX = 0.0 ! ! A32 A(4,15,17) 109.7064 -DE/DX = 0.0 ! ! A33 A(4,15,21) 113.1912 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.2772 -DE/DX = 0.0 ! ! A35 A(16,15,21) 104.1099 -DE/DX = 0.0 ! ! A36 A(17,15,21) 108.8899 -DE/DX = 0.0 ! ! A37 A(1,16,15) 109.5807 -DE/DX = 0.0 ! ! A38 A(1,16,18) 109.7004 -DE/DX = 0.0 ! ! A39 A(1,16,20) 113.1858 -DE/DX = 0.0 ! ! A40 A(15,16,18) 111.2811 -DE/DX = 0.0 ! ! A41 A(15,16,20) 104.1122 -DE/DX = 0.0 ! ! A42 A(18,16,20) 108.8936 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.6394 -DE/DX = 0.0 ! ! A44 A(16,20,19) 111.0613 -DE/DX = 0.0 ! ! A45 A(16,20,23) 133.2224 -DE/DX = 0.0 ! ! A46 A(19,20,23) 115.7078 -DE/DX = 0.0 ! ! A47 A(15,21,19) 111.0612 -DE/DX = 0.0 ! ! A48 A(15,21,22) 133.2226 -DE/DX = 0.0 ! ! A49 A(19,21,22) 115.7081 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9909 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.6894 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -57.5647 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 121.755 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 58.8042 -DE/DX = 0.0 ! ! D6 D(16,1,2,6) -121.8761 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -66.1465 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 176.4553 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 55.0199 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 57.3718 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -60.0264 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 178.5382 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) 178.8124 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) 61.4142 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) -60.0211 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) -55.8771 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) 66.5709 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) -171.5909 -DE/DX = 0.0 ! ! D19 D(5,1,16,15) -178.5165 -DE/DX = 0.0 ! ! D20 D(5,1,16,18) -56.0685 -DE/DX = 0.0 ! ! D21 D(5,1,16,20) 65.7697 -DE/DX = 0.0 ! ! D22 D(9,1,16,15) 59.7053 -DE/DX = 0.0 ! ! D23 D(9,1,16,18) -177.8467 -DE/DX = 0.0 ! ! D24 D(9,1,16,20) -56.0085 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0074 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 179.2742 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -179.2756 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.006 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -179.9793 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) 57.5813 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) -58.7825 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 0.6886 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) -121.7509 -DE/DX = 0.0 ! ! D34 D(7,3,4,15) 121.8853 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) -55.0411 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 66.126 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -176.4741 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -178.5552 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -57.3881 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 60.0118 -DE/DX = 0.0 ! ! D41 D(15,4,12,9) 59.9936 -DE/DX = 0.0 ! ! D42 D(15,4,12,13) -178.8393 -DE/DX = 0.0 ! ! D43 D(15,4,12,14) -61.4394 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 55.8713 -DE/DX = 0.0 ! ! D45 D(3,4,15,17) -66.5744 -DE/DX = 0.0 ! ! D46 D(3,4,15,21) 171.5841 -DE/DX = 0.0 ! ! D47 D(8,4,15,16) 178.5149 -DE/DX = 0.0 ! ! D48 D(8,4,15,17) 56.0693 -DE/DX = 0.0 ! ! D49 D(8,4,15,21) -65.7723 -DE/DX = 0.0 ! ! D50 D(12,4,15,16) -59.7023 -DE/DX = 0.0 ! ! D51 D(12,4,15,17) 177.852 -DE/DX = 0.0 ! ! D52 D(12,4,15,21) 56.0105 -DE/DX = 0.0 ! ! D53 D(1,9,12,4) 0.0115 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.3848 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 120.7878 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) 120.4079 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0116 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.8158 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) -120.7664 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.8373 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0099 -DE/DX = 0.0 ! ! D62 D(4,15,16,1) 0.0017 -DE/DX = 0.0 ! ! D63 D(4,15,16,18) -121.5 -DE/DX = 0.0 ! ! D64 D(4,15,16,20) 121.3548 -DE/DX = 0.0 ! ! D65 D(17,15,16,1) 121.5069 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0052 -DE/DX = 0.0 ! ! D67 D(17,15,16,20) -117.1399 -DE/DX = 0.0 ! ! D68 D(21,15,16,1) -121.3554 -DE/DX = 0.0 ! ! D69 D(21,15,16,18) 117.1429 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) -0.0022 -DE/DX = 0.0 ! ! D71 D(4,15,21,19) -119.6822 -DE/DX = 0.0 ! ! D72 D(4,15,21,22) 61.4286 -DE/DX = 0.0 ! ! D73 D(16,15,21,19) -0.7621 -DE/DX = 0.0 ! ! D74 D(16,15,21,22) -179.6513 -DE/DX = 0.0 ! ! D75 D(17,15,21,19) 118.02 -DE/DX = 0.0 ! ! D76 D(17,15,21,22) -60.8692 -DE/DX = 0.0 ! ! D77 D(1,16,20,19) 119.6872 -DE/DX = 0.0 ! ! D78 D(1,16,20,23) -61.4429 -DE/DX = 0.0 ! ! D79 D(15,16,20,19) 0.766 -DE/DX = 0.0 ! ! D80 D(15,16,20,23) 179.6359 -DE/DX = 0.0 ! ! D81 D(18,16,20,19) -118.0236 -DE/DX = 0.0 ! ! D82 D(18,16,20,23) 60.8463 -DE/DX = 0.0 ! ! D83 D(21,19,20,16) -1.287 -DE/DX = 0.0 ! ! D84 D(21,19,20,23) 179.6269 -DE/DX = 0.0 ! ! D85 D(20,19,21,15) 1.2854 -DE/DX = 0.0 ! ! D86 D(20,19,21,22) -179.6129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117769 1.289461 -0.035087 2 6 0 -2.340454 0.672606 -0.657663 3 6 0 -2.340800 -0.671453 -0.658351 4 6 0 -1.118319 -1.289491 -0.036548 5 1 0 -1.145127 2.407135 -0.048770 6 1 0 -3.132418 1.317212 -1.047866 7 1 0 -3.133037 -1.315283 -1.049289 8 1 0 -1.146096 -2.407163 -0.051527 9 6 0 -1.016490 0.761818 1.402984 10 1 0 -1.881944 1.150643 1.996556 11 1 0 -0.078419 1.152129 1.875823 12 6 0 -1.016985 -0.763562 1.402157 13 1 0 -1.882806 -1.152507 1.995130 14 1 0 -0.079250 -1.154982 1.874735 15 6 0 0.089397 -0.774275 -0.834293 16 6 0 0.089549 0.775061 -0.833327 17 1 0 0.053764 -1.180396 -1.878496 18 1 0 0.053901 1.182555 -1.876972 19 8 0 2.151889 -0.000359 0.116843 20 6 0 1.415595 1.142938 -0.209488 21 6 0 1.415439 -1.143139 -0.210945 22 8 0 1.954740 -2.209116 0.036063 23 8 0 1.955154 2.208523 0.038635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504350 0.000000 3 C 2.393626 1.344060 0.000000 4 C 2.578952 2.393579 1.504350 0.000000 5 H 1.118093 2.192748 3.358411 3.696743 0.000000 6 H 2.255062 1.093153 2.175585 3.445905 2.476984 7 H 3.445954 2.175606 1.093155 2.255082 4.336959 8 H 3.696768 3.358402 2.192770 1.118117 4.814298 9 C 1.535159 2.450939 2.838515 2.508086 2.198000 10 H 2.175042 2.735622 3.252556 3.266633 2.510982 11 H 2.179607 3.430057 3.855627 3.271095 2.533173 12 C 2.508133 2.838487 2.450850 1.535169 3.489259 13 H 3.266537 3.252351 2.735348 2.175068 4.170461 14 H 3.271275 3.855665 3.430004 2.179624 4.186244 15 C 2.520909 2.833521 2.438726 1.536367 3.501780 16 C 1.536037 2.438497 2.833657 2.521146 2.191716 17 H 3.297096 3.264404 2.735272 2.185967 4.201859 18 H 2.185585 2.734904 3.264502 3.297313 2.505911 19 O 3.518150 4.608024 4.608204 3.518473 4.085801 20 C 2.543583 3.811820 4.195711 3.516723 2.860301 21 C 3.516477 4.195619 3.812085 2.543967 4.380325 22 O 4.656760 5.218646 4.615006 3.208531 5.561128 23 O 3.208265 4.614771 5.218742 4.657037 3.107866 6 7 8 9 10 6 H 0.000000 7 H 2.632495 0.000000 8 H 4.336950 2.477028 0.000000 9 C 3.285161 3.848085 3.489246 0.000000 10 H 3.295442 4.113781 4.170623 1.119162 0.000000 11 H 4.231090 4.896436 4.186068 1.120668 1.807562 12 C 3.848025 3.285066 2.198020 1.525380 2.183035 13 H 4.113498 3.295157 2.511116 2.183066 2.303150 14 H 4.896445 4.230984 2.533101 2.185198 2.929240 15 C 3.847080 3.274598 2.192143 2.930525 3.950342 16 C 3.274298 3.847237 3.502081 2.494912 3.469306 17 H 4.132765 3.295676 2.506479 3.960525 4.919018 18 H 3.295175 4.132895 4.202180 3.475755 4.330443 19 O 5.569241 5.569500 4.086289 3.503384 4.596731 20 C 4.627923 5.238145 4.380688 2.942848 3.967424 21 C 5.238012 4.628292 2.860880 3.485385 4.583365 22 O 6.284033 5.278484 3.108388 4.418499 5.463667 23 O 5.278097 6.284144 5.561514 3.575622 4.435751 11 12 13 14 15 11 H 0.000000 12 C 2.185208 0.000000 13 H 2.929401 1.119170 0.000000 14 H 2.307111 1.120663 1.807571 0.000000 15 C 3.329252 2.495176 3.469622 2.740841 0.000000 16 C 2.740417 2.930727 3.950426 3.329737 1.549335 17 H 4.421884 3.476053 4.330826 3.755673 1.120966 18 H 3.755250 3.960663 4.918995 4.422342 2.217571 19 O 3.065373 3.503751 4.597191 3.066157 2.399474 20 C 2.565285 3.485625 4.583541 3.443687 2.413480 21 C 3.443032 2.943274 3.968031 2.565988 1.510964 22 O 4.337790 3.575890 4.436341 2.937521 2.509142 23 O 2.937116 4.418833 5.463911 4.338574 3.624932 16 17 18 19 20 16 C 0.000000 17 H 2.217537 0.000000 18 H 1.120945 2.362952 0.000000 19 O 2.399447 3.126659 3.126681 0.000000 20 C 1.510929 3.168289 2.153203 1.398481 0.000000 21 C 2.413469 2.153201 3.168325 1.398481 2.286077 22 O 3.624926 2.887475 4.333165 2.219009 3.404003 23 O 2.509106 4.333065 2.887373 2.219005 1.219902 21 22 23 21 C 0.000000 22 O 1.219904 0.000000 23 O 3.404001 4.417640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122759 1.289505 -0.033006 2 6 0 -2.342830 0.672273 -0.660318 3 6 0 -2.343140 -0.671787 -0.660262 4 6 0 -1.123240 -1.289447 -0.033039 5 1 0 -1.150088 2.407171 -0.047423 6 1 0 -3.133181 1.316641 -1.054169 7 1 0 -3.133729 -1.315854 -1.054133 8 1 0 -1.150927 -2.407127 -0.047512 9 6 0 -1.027448 0.762664 1.405766 10 1 0 -1.895371 1.151794 1.995519 11 1 0 -0.091360 1.153262 1.882285 12 6 0 -1.027901 -0.762717 1.405784 13 1 0 -1.896171 -1.151356 1.995367 14 1 0 -0.092130 -1.153849 1.882473 15 6 0 0.087770 -0.774641 -0.826040 16 6 0 0.087880 0.774695 -0.825933 17 1 0 0.056489 -1.181342 -1.870157 18 1 0 0.056562 1.181609 -1.869944 19 8 0 2.146270 -0.000142 0.133233 20 6 0 1.411311 1.142954 -0.196791 21 6 0 1.411218 -1.143123 -0.196980 22 8 0 1.949513 -2.208949 0.052860 23 8 0 1.949808 2.208691 0.052982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961305 0.9031976 0.6743861 ********************************************************************** 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 -- -1.59338 -1.48289 -1.45385 -1.37369 -1.21541 Alpha occ. eigenvalues -- -1.21096 -1.17973 -0.97502 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84118 -0.79482 -0.69154 -0.68123 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59974 -0.58576 -0.56732 Alpha occ. eigenvalues -- -0.55266 -0.54984 -0.53139 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03489 0.05509 0.07888 Alpha virt. eigenvalues -- 0.08988 0.09105 0.10257 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17932 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066989 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.066946 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854447 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 0.854439 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877485 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164486 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901349 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902762 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164485 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 0.901345 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902758 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136928 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857651 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857646 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.249345 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694761 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.694768 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254961 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254963 Mulliken charges: 1 1 C -0.066989 2 C -0.163532 3 C -0.163538 4 C -0.066946 5 H 0.122506 6 H 0.145553 7 H 0.145561 8 H 0.122515 9 C -0.164486 10 H 0.098651 11 H 0.097238 12 C -0.164485 13 H 0.098655 14 H 0.097242 15 C -0.136928 16 C -0.136923 17 H 0.142349 18 H 0.142354 19 O -0.249345 20 C 0.305239 21 C 0.305232 22 O -0.254961 23 O -0.254963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055517 2 C -0.017979 3 C -0.017976 4 C 0.055569 9 C 0.031403 12 C 0.031412 15 C 0.005421 16 C 0.005432 19 O -0.249345 20 C 0.305239 21 C 0.305232 22 O -0.254961 23 O -0.254963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9897 Y= 0.0003 Z= -1.6549 Tot= 5.2570 N-N= 4.753717088488D+02 E-N=-8.523544207065D+02 KE=-4.740225113774D+01 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RAM1|ZDO|C10H10O3|JRH111|01-Nov-20 13|0||# opt am1 geom=connectivity||JHooton_exo_ProductOpt||0,1|C,-1.11 77689846,1.2894606161,-0.0350870712|C,-2.3404538389,0.6726061441,-0.65 7662591|C,-2.3407996934,-0.6714534539,-0.6583511386|C,-1.1183192445,-1 .2894912814,-0.0365482678|H,-1.145127235,2.4071348098,-0.0487698997|H, -3.1324182472,1.3172119242,-1.0478664062|H,-3.1330367403,-1.3152825466 ,-1.0492888554|H,-1.1460957615,-2.4071625983,-0.0515267771|C,-1.016490 0965,0.7618184844,1.4029842528|H,-1.8819438784,1.1506429566,1.99655627 61|H,-0.0784192322,1.1521288596,1.8758230609|C,-1.016984554,-0.7635616 109,1.4021574503|H,-1.8828058468,-1.1525065178,1.9951295165|H,-0.07925 02241,-1.1549815959,1.8747346576|C,0.0893973834,-0.774274648,-0.834292 7213|C,0.089548816,0.7750605271,-0.8333266582|H,0.0537639157,-1.180396 2511,-1.8784962416|H,0.0539009413,1.1825547719,-1.8769720884|O,2.15188 89313,-0.0003588867,0.116842779|C,1.4155947495,1.1429379028,-0.2094880 318|C,1.41543941,-1.1431387819,-0.2109448721|O,1.9547397241,-2.2091160 731,0.0360631223|O,1.9551537062,2.2085232489,0.0386345047||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.1599093|RMSD=7.606e-009|RMSF=3.283e-005| Dipole=-1.9657764,0.0005391,-0.6429373|PG=C01 [X(C10H10O3)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 14:30:24 2013.