Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2748. 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 14-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoma.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.47007 0.96737 0.67032 C -0.09625 1.06152 1.29712 C -0.09625 1.06152 -1.29712 C -1.47007 0.96737 -0.67032 H -2.3674 0.90825 1.27957 H -2.3674 0.90825 -1.27957 H -0.13172 1.03448 -2.38912 H -0.13172 1.03448 2.38912 C 0.58354 2.35954 -0.77929 H 1.60569 2.41887 -1.17242 H 0.04096 3.22632 -1.16864 C 0.58354 2.35954 0.77929 H 1.60569 2.41887 1.17242 H 0.04096 3.22632 1.16864 C 0.76399 -0.12747 0.76943 H 1.77126 -0.06284 1.19629 C 0.76399 -0.12747 -0.76943 H 1.77126 -0.06284 -1.19629 C 0.18042 -1.47976 1.14893 C 0.18042 -1.47976 -1.14893 O -0.11293 -2.20599 0. O -0.02961 -1.92354 2.24121 O -0.02961 -1.92354 -2.24121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 estimate D2E/DX2 ! ! R2 R(1,4) 1.3406 estimate D2E/DX2 ! ! R3 R(1,5) 1.0862 estimate D2E/DX2 ! ! R4 R(2,8) 1.0929 estimate D2E/DX2 ! ! R5 R(2,12) 1.5541 estimate D2E/DX2 ! ! R6 R(2,15) 1.5595 estimate D2E/DX2 ! ! R7 R(3,4) 1.513 estimate D2E/DX2 ! ! R8 R(3,7) 1.0929 estimate D2E/DX2 ! ! R9 R(3,9) 1.5541 estimate D2E/DX2 ! ! R10 R(3,17) 1.5595 estimate D2E/DX2 ! ! R11 R(4,6) 1.0862 estimate D2E/DX2 ! ! R12 R(9,10) 1.0967 estimate D2E/DX2 ! ! R13 R(9,11) 1.0942 estimate D2E/DX2 ! ! R14 R(9,12) 1.5586 estimate D2E/DX2 ! ! R15 R(12,13) 1.0967 estimate D2E/DX2 ! ! R16 R(12,14) 1.0942 estimate D2E/DX2 ! ! R17 R(15,16) 1.0959 estimate D2E/DX2 ! ! R18 R(15,17) 1.5389 estimate D2E/DX2 ! ! R19 R(15,19) 1.5209 estimate D2E/DX2 ! ! R20 R(17,18) 1.0959 estimate D2E/DX2 ! ! R21 R(17,20) 1.5209 estimate D2E/DX2 ! ! R22 R(19,21) 1.3905 estimate D2E/DX2 ! ! R23 R(19,22) 1.1975 estimate D2E/DX2 ! ! R24 R(20,21) 1.3905 estimate D2E/DX2 ! ! R25 R(20,23) 1.1975 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.474 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4087 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.1172 estimate D2E/DX2 ! ! A4 A(1,2,8) 112.5151 estimate D2E/DX2 ! ! A5 A(1,2,12) 108.1269 estimate D2E/DX2 ! ! A6 A(1,2,15) 108.2549 estimate D2E/DX2 ! ! A7 A(8,2,12) 111.5796 estimate D2E/DX2 ! ! A8 A(8,2,15) 109.7013 estimate D2E/DX2 ! ! A9 A(12,2,15) 106.425 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.5151 estimate D2E/DX2 ! ! A11 A(4,3,9) 108.1269 estimate D2E/DX2 ! ! A12 A(4,3,17) 108.2549 estimate D2E/DX2 ! ! A13 A(7,3,9) 111.5796 estimate D2E/DX2 ! ! A14 A(7,3,17) 109.7013 estimate D2E/DX2 ! ! A15 A(9,3,17) 106.425 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.474 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.1172 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.4087 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.4764 estimate D2E/DX2 ! ! A20 A(3,9,11) 109.0365 estimate D2E/DX2 ! ! A21 A(3,9,12) 109.4637 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9619 estimate D2E/DX2 ! ! A23 A(10,9,12) 111.0048 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8444 estimate D2E/DX2 ! ! A25 A(2,12,9) 109.4637 estimate D2E/DX2 ! ! A26 A(2,12,13) 109.4764 estimate D2E/DX2 ! ! A27 A(2,12,14) 109.0365 estimate D2E/DX2 ! ! A28 A(9,12,13) 111.0048 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8444 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.9619 estimate D2E/DX2 ! ! A31 A(2,15,16) 109.2832 estimate D2E/DX2 ! ! A32 A(2,15,17) 109.777 estimate D2E/DX2 ! ! A33 A(2,15,19) 112.4449 estimate D2E/DX2 ! ! A34 A(16,15,17) 112.9238 estimate D2E/DX2 ! ! A35 A(16,15,19) 107.9331 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.4487 estimate D2E/DX2 ! ! A37 A(3,17,15) 109.777 estimate D2E/DX2 ! ! A38 A(3,17,18) 109.2832 estimate D2E/DX2 ! ! A39 A(3,17,20) 112.4449 estimate D2E/DX2 ! ! A40 A(15,17,18) 112.9238 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.4487 estimate D2E/DX2 ! ! A42 A(18,17,20) 107.9331 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.8247 estimate D2E/DX2 ! ! A44 A(15,19,22) 128.6346 estimate D2E/DX2 ! ! A45 A(21,19,22) 121.5402 estimate D2E/DX2 ! ! A46 A(17,20,21) 109.8247 estimate D2E/DX2 ! ! A47 A(17,20,23) 128.6346 estimate D2E/DX2 ! ! A48 A(21,20,23) 121.5402 estimate D2E/DX2 ! ! A49 A(19,21,20) 111.4347 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -178.6065 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 57.708 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -57.2071 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 1.5397 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -122.1458 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 122.9391 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.8493 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.8493 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,12,9) -54.6879 estimate D2E/DX2 ! ! D12 D(1,2,12,13) -176.5738 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 66.723 estimate D2E/DX2 ! ! D14 D(8,2,12,9) -178.9358 estimate D2E/DX2 ! ! D15 D(8,2,12,13) 59.1783 estimate D2E/DX2 ! ! D16 D(8,2,12,14) -57.525 estimate D2E/DX2 ! ! D17 D(15,2,12,9) 61.4244 estimate D2E/DX2 ! ! D18 D(15,2,12,13) -60.4615 estimate D2E/DX2 ! ! D19 D(15,2,12,14) -177.1647 estimate D2E/DX2 ! ! D20 D(1,2,15,16) 178.7513 estimate D2E/DX2 ! ! D21 D(1,2,15,17) 54.3959 estimate D2E/DX2 ! ! D22 D(1,2,15,19) -61.416 estimate D2E/DX2 ! ! D23 D(8,2,15,16) -58.1282 estimate D2E/DX2 ! ! D24 D(8,2,15,17) 177.5164 estimate D2E/DX2 ! ! D25 D(8,2,15,19) 61.7045 estimate D2E/DX2 ! ! D26 D(12,2,15,16) 62.725 estimate D2E/DX2 ! ! D27 D(12,2,15,17) -61.6304 estimate D2E/DX2 ! ! D28 D(12,2,15,19) -177.4424 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 178.6065 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -1.5397 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -57.708 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 122.1458 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 57.2071 estimate D2E/DX2 ! ! D34 D(17,3,4,6) -122.9391 estimate D2E/DX2 ! ! D35 D(4,3,9,10) 176.5738 estimate D2E/DX2 ! ! D36 D(4,3,9,11) -66.723 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 54.6879 estimate D2E/DX2 ! ! D38 D(7,3,9,10) -59.1783 estimate D2E/DX2 ! ! D39 D(7,3,9,11) 57.525 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 178.9358 estimate D2E/DX2 ! ! D41 D(17,3,9,10) 60.4615 estimate D2E/DX2 ! ! D42 D(17,3,9,11) 177.1647 estimate D2E/DX2 ! ! D43 D(17,3,9,12) -61.4244 estimate D2E/DX2 ! ! D44 D(4,3,17,15) -54.3959 estimate D2E/DX2 ! ! D45 D(4,3,17,18) -178.7513 estimate D2E/DX2 ! ! D46 D(4,3,17,20) 61.416 estimate D2E/DX2 ! ! D47 D(7,3,17,15) -177.5164 estimate D2E/DX2 ! ! D48 D(7,3,17,18) 58.1282 estimate D2E/DX2 ! ! D49 D(7,3,17,20) -61.7045 estimate D2E/DX2 ! ! D50 D(9,3,17,15) 61.6304 estimate D2E/DX2 ! ! D51 D(9,3,17,18) -62.725 estimate D2E/DX2 ! ! D52 D(9,3,17,20) 177.4424 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 0.0 estimate D2E/DX2 ! ! D54 D(3,9,12,13) 120.9635 estimate D2E/DX2 ! ! D55 D(3,9,12,14) -120.3132 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -120.9635 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 118.7233 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 120.3132 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -118.7233 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D62 D(2,15,17,3) 0.0 estimate D2E/DX2 ! ! D63 D(2,15,17,18) 122.2147 estimate D2E/DX2 ! ! D64 D(2,15,17,20) -120.7721 estimate D2E/DX2 ! ! D65 D(16,15,17,3) -122.2147 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 117.0132 estimate D2E/DX2 ! ! D68 D(19,15,17,3) 120.7721 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -117.0132 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0 estimate D2E/DX2 ! ! D71 D(2,15,19,21) 119.7849 estimate D2E/DX2 ! ! D72 D(2,15,19,22) -59.9793 estimate D2E/DX2 ! ! D73 D(16,15,19,21) -119.6021 estimate D2E/DX2 ! ! D74 D(16,15,19,22) 60.6338 estimate D2E/DX2 ! ! D75 D(17,15,19,21) 0.806 estimate D2E/DX2 ! ! D76 D(17,15,19,22) -178.9582 estimate D2E/DX2 ! ! D77 D(3,17,20,21) -119.7849 estimate D2E/DX2 ! ! D78 D(3,17,20,23) 59.9793 estimate D2E/DX2 ! ! D79 D(15,17,20,21) -0.806 estimate D2E/DX2 ! ! D80 D(15,17,20,23) 178.9582 estimate D2E/DX2 ! ! D81 D(18,17,20,21) 119.6021 estimate D2E/DX2 ! ! D82 D(18,17,20,23) -60.6338 estimate D2E/DX2 ! ! D83 D(15,19,21,20) -1.3857 estimate D2E/DX2 ! ! D84 D(22,19,21,20) 178.3981 estimate D2E/DX2 ! ! D85 D(17,20,21,19) 1.3857 estimate D2E/DX2 ! ! D86 D(23,20,21,19) -178.3981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.470065 0.967371 0.670323 2 6 0 -0.096250 1.061518 1.297120 3 6 0 -0.096250 1.061518 -1.297120 4 6 0 -1.470065 0.967371 -0.670323 5 1 0 -2.367397 0.908248 1.279572 6 1 0 -2.367397 0.908248 -1.279572 7 1 0 -0.131719 1.034477 -2.389121 8 1 0 -0.131719 1.034477 2.389121 9 6 0 0.583539 2.359545 -0.779290 10 1 0 1.605690 2.418874 -1.172415 11 1 0 0.040964 3.226321 -1.168643 12 6 0 0.583539 2.359545 0.779290 13 1 0 1.605690 2.418874 1.172415 14 1 0 0.040964 3.226321 1.168643 15 6 0 0.763987 -0.127469 0.769434 16 1 0 1.771257 -0.062841 1.196290 17 6 0 0.763987 -0.127469 -0.769434 18 1 0 1.771257 -0.062841 -1.196290 19 6 0 0.180422 -1.479764 1.148930 20 6 0 0.180422 -1.479764 -1.148930 21 8 0 -0.112931 -2.205991 0.000000 22 8 0 -0.029608 -1.923540 2.241210 23 8 0 -0.029608 -1.923540 -2.241210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512979 0.000000 3 C 2.401470 2.594239 0.000000 4 C 1.340645 2.401470 1.512979 0.000000 5 H 1.086226 2.276381 3.438160 2.147275 0.000000 6 H 2.147275 3.438160 2.276381 1.086226 2.559145 7 H 3.340041 3.686511 1.092912 2.179436 4.298082 8 H 2.179436 1.092912 3.686511 3.340041 2.499058 9 C 2.873467 2.541350 1.554070 2.483407 3.879846 10 H 3.868179 3.292054 2.180497 3.437910 4.907103 11 H 3.281441 3.284080 2.172949 2.763039 4.143359 12 C 2.483407 1.554070 2.541350 2.873467 3.326345 13 H 3.437910 2.180497 3.292054 3.868179 4.251928 14 H 2.763039 2.172949 3.284080 3.281441 3.344544 15 C 2.489877 1.559535 2.534629 2.874468 3.337442 16 H 3.441533 2.182185 3.311927 3.879658 4.251871 17 C 2.874468 2.534629 1.559535 2.489877 3.882874 18 H 3.879658 3.311927 2.182185 3.441533 4.919489 19 C 2.990258 2.560590 3.538054 3.467313 3.494432 20 C 3.467313 3.538054 2.560590 2.990258 4.253424 21 O 3.515874 3.515595 3.515595 3.515874 4.051964 22 O 3.591653 3.131504 4.629772 4.348483 3.795923 23 O 4.348483 4.629772 3.131504 3.591653 5.087258 6 7 8 9 10 6 H 0.000000 7 H 2.499058 0.000000 8 H 4.298082 4.778243 0.000000 9 C 3.326345 2.204304 3.508023 0.000000 10 H 4.251928 2.532887 4.197581 1.096749 0.000000 11 H 3.344544 2.514670 4.182306 1.094205 1.760781 12 C 3.879846 3.508023 2.204304 1.558579 2.203965 13 H 4.907103 4.197581 2.532887 2.203965 2.344831 14 H 4.143359 4.182306 2.514670 2.200029 2.929316 15 C 3.882874 3.482654 2.185359 2.935361 3.311058 16 H 4.919489 4.204830 2.499653 3.343881 3.434689 17 C 3.337442 2.185359 3.482654 2.493571 2.711959 18 H 4.251871 2.499653 4.204830 2.729929 2.487346 19 C 4.253424 4.351626 2.820800 4.315186 4.755988 20 C 3.494432 2.820800 4.351626 3.878071 4.151063 21 O 4.051964 4.026026 4.026026 4.683639 5.071251 22 O 5.087258 5.495476 2.963472 5.276759 5.760521 23 O 3.795923 2.963472 5.495476 4.567053 4.761626 11 12 13 14 15 11 H 0.000000 12 C 2.200029 0.000000 13 H 2.929316 1.096749 0.000000 14 H 2.337286 1.094205 1.760781 0.000000 15 C 3.940408 2.493571 2.711959 3.453989 0.000000 16 H 4.405157 2.729929 2.487346 3.716620 1.095890 17 C 3.453989 2.935361 3.311058 3.940408 1.538868 18 H 3.716620 3.343881 3.434689 4.405157 2.209715 19 C 5.247650 3.878071 4.151063 4.708192 1.520943 20 C 4.708192 4.315186 4.755988 5.247650 2.418548 21 O 5.558724 4.683639 5.071251 5.558724 2.383540 22 O 6.176823 4.567053 4.761626 5.260841 2.453933 23 O 5.260841 5.276759 5.760521 6.176823 3.594391 16 17 18 19 20 16 H 0.000000 17 C 2.209715 0.000000 18 H 2.392580 1.095890 0.000000 19 C 2.130885 2.418548 3.168357 0.000000 20 C 3.168357 1.520943 2.130885 2.297861 0.000000 21 O 3.094247 2.383540 3.094247 1.390504 1.390504 22 O 2.792342 3.594391 4.303688 1.197550 3.425508 23 O 4.303688 2.453933 2.792342 3.425508 1.197550 21 22 23 21 O 0.000000 22 O 2.260475 0.000000 23 O 2.260475 4.482421 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470065 0.967371 0.670323 2 6 0 -0.096250 1.061518 1.297120 3 6 0 -0.096250 1.061518 -1.297120 4 6 0 -1.470065 0.967371 -0.670323 5 1 0 -2.367397 0.908248 1.279572 6 1 0 -2.367397 0.908248 -1.279572 7 1 0 -0.131719 1.034477 -2.389121 8 1 0 -0.131719 1.034477 2.389121 9 6 0 0.583539 2.359545 -0.779290 10 1 0 1.605690 2.418874 -1.172415 11 1 0 0.040964 3.226321 -1.168643 12 6 0 0.583539 2.359545 0.779290 13 1 0 1.605690 2.418874 1.172415 14 1 0 0.040964 3.226321 1.168643 15 6 0 0.763987 -0.127469 0.769434 16 1 0 1.771257 -0.062841 1.196290 17 6 0 0.763987 -0.127469 -0.769434 18 1 0 1.771257 -0.062841 -1.196290 19 6 0 0.180422 -1.479764 1.148930 20 6 0 0.180422 -1.479764 -1.148930 21 8 0 -0.112931 -2.205991 0.000000 22 8 0 -0.029608 -1.923540 2.241210 23 8 0 -0.029608 -1.923540 -2.241210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839351 0.8933064 0.6622024 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1495040069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.97D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758283634 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (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 -- -19.21859 -19.15858 -19.15858 -10.33442 -10.33440 Alpha occ. eigenvalues -- -10.22854 -10.22834 -10.21953 -10.21950 -10.20470 Alpha occ. eigenvalues -- -10.20452 -10.20036 -10.19952 -1.13676 -1.07137 Alpha occ. eigenvalues -- -1.03267 -0.89526 -0.79559 -0.78233 -0.76044 Alpha occ. eigenvalues -- -0.68878 -0.63581 -0.63396 -0.61024 -0.57183 Alpha occ. eigenvalues -- -0.54233 -0.51460 -0.50363 -0.48151 -0.46738 Alpha occ. eigenvalues -- -0.46278 -0.43887 -0.43654 -0.43341 -0.42075 Alpha occ. eigenvalues -- -0.41070 -0.40703 -0.39632 -0.37626 -0.37408 Alpha occ. eigenvalues -- -0.34265 -0.33578 -0.32729 -0.31774 -0.30085 Alpha occ. eigenvalues -- -0.27503 -0.26665 Alpha virt. eigenvalues -- -0.02561 -0.00594 -0.00237 0.06353 0.09584 Alpha virt. eigenvalues -- 0.10804 0.12210 0.12782 0.14496 0.14964 Alpha virt. eigenvalues -- 0.15152 0.16190 0.16750 0.17642 0.18435 Alpha virt. eigenvalues -- 0.19500 0.20693 0.21183 0.22553 0.24755 Alpha virt. eigenvalues -- 0.26459 0.26939 0.31860 0.32123 0.34127 Alpha virt. eigenvalues -- 0.37659 0.40285 0.40967 0.43954 0.47284 Alpha virt. eigenvalues -- 0.49233 0.51629 0.54417 0.54940 0.55513 Alpha virt. eigenvalues -- 0.57412 0.59236 0.59748 0.60795 0.61578 Alpha virt. eigenvalues -- 0.61906 0.65336 0.65420 0.65673 0.67691 Alpha virt. eigenvalues -- 0.68381 0.71089 0.72633 0.72677 0.77095 Alpha virt. eigenvalues -- 0.78403 0.79626 0.81182 0.81530 0.83190 Alpha virt. eigenvalues -- 0.83261 0.83630 0.84128 0.85981 0.86011 Alpha virt. eigenvalues -- 0.86806 0.87107 0.90213 0.92206 0.93306 Alpha virt. eigenvalues -- 0.93714 0.95967 0.96652 0.98309 0.99664 Alpha virt. eigenvalues -- 1.00700 1.03816 1.05273 1.08850 1.09475 Alpha virt. eigenvalues -- 1.15470 1.18949 1.19125 1.22738 1.24563 Alpha virt. eigenvalues -- 1.26232 1.33435 1.33848 1.39567 1.40161 Alpha virt. eigenvalues -- 1.42797 1.50630 1.53363 1.54946 1.60617 Alpha virt. eigenvalues -- 1.63234 1.64045 1.67584 1.68959 1.70044 Alpha virt. eigenvalues -- 1.71040 1.71613 1.72598 1.74067 1.74541 Alpha virt. eigenvalues -- 1.76105 1.78009 1.79752 1.80163 1.82489 Alpha virt. eigenvalues -- 1.84842 1.86163 1.87301 1.90076 1.90836 Alpha virt. eigenvalues -- 1.93879 1.96256 1.98055 1.98437 1.99014 Alpha virt. eigenvalues -- 2.01825 2.02792 2.05558 2.08294 2.10834 Alpha virt. eigenvalues -- 2.12776 2.15293 2.22667 2.24261 2.24373 Alpha virt. eigenvalues -- 2.27108 2.27289 2.35766 2.37510 2.40699 Alpha virt. eigenvalues -- 2.42206 2.43132 2.43838 2.46526 2.49468 Alpha virt. eigenvalues -- 2.52507 2.55812 2.61071 2.61473 2.63926 Alpha virt. eigenvalues -- 2.64715 2.68856 2.70864 2.71002 2.73571 Alpha virt. eigenvalues -- 2.74921 2.81110 2.81327 2.85049 2.87232 Alpha virt. eigenvalues -- 2.93586 2.98162 3.00521 3.14324 3.22823 Alpha virt. eigenvalues -- 4.01565 4.08072 4.13591 4.20133 4.28841 Alpha virt. eigenvalues -- 4.37297 4.43880 4.43923 4.54878 4.59494 Alpha virt. eigenvalues -- 4.60484 4.88950 4.94513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954962 0.386633 -0.049148 0.659860 0.370462 -0.044331 2 C 0.386633 4.928489 -0.001923 -0.049148 -0.043091 0.005357 3 C -0.049148 -0.001923 4.928489 0.386633 0.005357 -0.043091 4 C 0.659860 -0.049148 0.386633 4.954962 -0.044331 0.370462 5 H 0.370462 -0.043091 0.005357 -0.044331 0.568099 -0.006301 6 H -0.044331 0.005357 -0.043091 0.370462 -0.006301 0.568099 7 H 0.006274 -0.000126 0.372728 -0.034786 -0.000120 -0.005481 8 H -0.034786 0.372728 -0.000126 0.006274 -0.005481 -0.000120 9 C -0.029257 -0.037288 0.370309 -0.038075 -0.000126 0.003152 10 H 0.000903 0.001039 -0.034543 0.004999 0.000017 -0.000161 11 H 0.001976 0.001279 -0.030785 -0.003732 -0.000011 0.000458 12 C -0.038075 0.370309 -0.037288 -0.029257 0.003152 -0.000126 13 H 0.004999 -0.034543 0.001039 0.000903 -0.000161 0.000017 14 H -0.003732 -0.030785 0.001279 0.001976 0.000458 -0.000011 15 C -0.035966 0.343019 -0.035897 -0.031723 0.003276 -0.000145 16 H 0.004610 -0.024771 0.001757 0.000954 -0.000161 0.000018 17 C -0.031723 -0.035897 0.343019 -0.035966 -0.000145 0.003276 18 H 0.000954 0.001757 -0.024771 0.004610 0.000018 -0.000161 19 C -0.000074 -0.026435 0.000981 0.001965 0.000829 -0.000019 20 C 0.001965 0.000981 -0.026435 -0.000074 -0.000019 0.000829 21 O -0.000177 0.000157 0.000157 -0.000177 -0.000021 -0.000021 22 O -0.000994 0.000944 -0.000019 -0.000037 -0.000107 0.000000 23 O -0.000037 -0.000019 0.000944 -0.000994 0.000000 -0.000107 7 8 9 10 11 12 1 C 0.006274 -0.034786 -0.029257 0.000903 0.001976 -0.038075 2 C -0.000126 0.372728 -0.037288 0.001039 0.001279 0.370309 3 C 0.372728 -0.000126 0.370309 -0.034543 -0.030785 -0.037288 4 C -0.034786 0.006274 -0.038075 0.004999 -0.003732 -0.029257 5 H -0.000120 -0.005481 -0.000126 0.000017 -0.000011 0.003152 6 H -0.005481 -0.000120 0.003152 -0.000161 0.000458 -0.000126 7 H 0.579207 -0.000001 -0.034551 -0.001840 -0.002226 0.004966 8 H -0.000001 0.579207 0.004966 -0.000141 -0.000124 -0.034551 9 C -0.034551 0.004966 5.075210 0.362553 0.371563 0.350902 10 H -0.001840 -0.000141 0.362553 0.597719 -0.035062 -0.032223 11 H -0.002226 -0.000124 0.371563 -0.035062 0.572767 -0.029750 12 C 0.004966 -0.034551 0.350902 -0.032223 -0.029750 5.075210 13 H -0.000141 -0.001840 -0.032223 -0.008193 0.004073 0.362553 14 H -0.000124 -0.002226 -0.029750 0.004073 -0.009635 0.371563 15 C 0.005750 -0.042493 -0.023828 0.001314 0.000344 -0.041393 16 H -0.000150 -0.002313 0.000269 -0.000438 0.000012 -0.005643 17 C -0.042493 0.005750 -0.041393 -0.005692 0.004861 -0.023828 18 H -0.002313 -0.000150 -0.005643 0.004899 0.000041 0.000269 19 C -0.000063 -0.002827 -0.000036 -0.000015 0.000009 0.004048 20 C -0.002827 -0.000063 0.004048 0.000097 -0.000107 -0.000036 21 O 0.000126 0.000126 -0.000095 0.000001 0.000001 -0.000095 22 O 0.000001 0.004532 -0.000004 0.000000 0.000000 0.000058 23 O 0.004532 0.000001 0.000058 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C 0.004999 -0.003732 -0.035966 0.004610 -0.031723 0.000954 2 C -0.034543 -0.030785 0.343019 -0.024771 -0.035897 0.001757 3 C 0.001039 0.001279 -0.035897 0.001757 0.343019 -0.024771 4 C 0.000903 0.001976 -0.031723 0.000954 -0.035966 0.004610 5 H -0.000161 0.000458 0.003276 -0.000161 -0.000145 0.000018 6 H 0.000017 -0.000011 -0.000145 0.000018 0.003276 -0.000161 7 H -0.000141 -0.000124 0.005750 -0.000150 -0.042493 -0.002313 8 H -0.001840 -0.002226 -0.042493 -0.002313 0.005750 -0.000150 9 C -0.032223 -0.029750 -0.023828 0.000269 -0.041393 -0.005643 10 H -0.008193 0.004073 0.001314 -0.000438 -0.005692 0.004899 11 H 0.004073 -0.009635 0.000344 0.000012 0.004861 0.000041 12 C 0.362553 0.371563 -0.041393 -0.005643 -0.023828 0.000269 13 H 0.597719 -0.035062 -0.005692 0.004899 0.001314 -0.000438 14 H -0.035062 0.572767 0.004861 0.000041 0.000344 0.000012 15 C -0.005692 0.004861 5.434755 0.346873 0.243328 -0.027280 16 H 0.004899 0.000041 0.346873 0.549625 -0.027280 -0.005486 17 C 0.001314 0.000344 0.243328 -0.027280 5.434755 0.346873 18 H -0.000438 0.000012 -0.027280 -0.005486 0.346873 0.549625 19 C 0.000097 -0.000107 0.293301 -0.026182 -0.041778 0.003361 20 C -0.000015 0.000009 -0.041778 0.003361 0.293301 -0.026182 21 O 0.000001 0.000001 -0.092869 0.001669 -0.092869 0.001669 22 O 0.000000 0.000000 -0.076009 -0.000820 0.003299 -0.000043 23 O 0.000000 0.000000 0.003299 -0.000043 -0.076009 -0.000820 19 20 21 22 23 1 C -0.000074 0.001965 -0.000177 -0.000994 -0.000037 2 C -0.026435 0.000981 0.000157 0.000944 -0.000019 3 C 0.000981 -0.026435 0.000157 -0.000019 0.000944 4 C 0.001965 -0.000074 -0.000177 -0.000037 -0.000994 5 H 0.000829 -0.000019 -0.000021 -0.000107 0.000000 6 H -0.000019 0.000829 -0.000021 0.000000 -0.000107 7 H -0.000063 -0.002827 0.000126 0.000001 0.004532 8 H -0.002827 -0.000063 0.000126 0.004532 0.000001 9 C -0.000036 0.004048 -0.000095 -0.000004 0.000058 10 H -0.000015 0.000097 0.000001 0.000000 0.000000 11 H 0.000009 -0.000107 0.000001 0.000000 0.000000 12 C 0.004048 -0.000036 -0.000095 0.000058 -0.000004 13 H 0.000097 -0.000015 0.000001 0.000000 0.000000 14 H -0.000107 0.000009 0.000001 0.000000 0.000000 15 C 0.293301 -0.041778 -0.092869 -0.076009 0.003299 16 H -0.026182 0.003361 0.001669 -0.000820 -0.000043 17 C -0.041778 0.293301 -0.092869 0.003299 -0.076009 18 H 0.003361 -0.026182 0.001669 -0.000043 -0.000820 19 C 4.354523 -0.018429 0.218407 0.607645 -0.000099 20 C -0.018429 4.354523 0.218407 -0.000099 0.607645 21 O 0.218407 0.218407 8.319019 -0.065033 -0.065033 22 O 0.607645 -0.000099 -0.065033 7.962171 -0.000029 23 O -0.000099 0.607645 -0.065033 -0.000029 7.962171 Mulliken charges: 1 1 C -0.125299 2 C -0.128668 3 C -0.128668 4 C -0.125299 5 H 0.148407 6 H 0.148407 7 H 0.153656 8 H 0.153656 9 C -0.270761 10 H 0.140694 11 H 0.154049 12 C -0.270761 13 H 0.140694 14 H 0.154049 15 C -0.225046 16 H 0.179198 17 C -0.225046 18 H 0.179198 19 C 0.630900 20 C 0.630900 21 O -0.443348 22 O -0.435455 23 O -0.435455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023108 2 C 0.024988 3 C 0.024988 4 C 0.023108 9 C 0.023981 12 C 0.023981 15 C -0.045848 17 C -0.045848 19 C 0.630900 20 C 0.630900 21 O -0.443348 22 O -0.435455 23 O -0.435455 Electronic spatial extent (au): = 1859.8089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4369 Y= 4.8091 Z= 0.0000 Tot= 5.0192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8016 YY= -82.8116 ZZ= -82.6964 XY= -2.1905 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3016 YY= -4.7084 ZZ= -4.5932 XY= -2.1905 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6128 YYY= 5.9004 ZZZ= 0.0000 XYY= 5.4691 XXY= -7.8141 XXZ= 0.0000 XZZ= -0.5298 YZZ= 23.7340 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.8270 YYYY= -1266.6564 ZZZZ= -841.8674 XXXY= -1.3114 XXXZ= 0.0000 YYYX= -8.4387 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -262.3370 XXZZ= -174.9659 YYZZ= -381.6837 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8207 N-N= 8.301495040069D+02 E-N=-3.087592976861D+03 KE= 6.071987663504D+02 Symmetry A' KE= 3.420288737394D+02 Symmetry A" KE= 2.651698926110D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000040504 -0.000000117 -0.001689829 2 6 -0.000539106 -0.000469622 0.000356776 3 6 -0.000539106 -0.000469622 -0.000356776 4 6 -0.000040504 -0.000000117 0.001689829 5 1 -0.000007031 -0.000003153 -0.000049720 6 1 -0.000007031 -0.000003153 0.000049720 7 1 0.000234639 0.000051388 0.000118739 8 1 0.000234639 0.000051388 -0.000118739 9 6 0.000267060 0.000308224 0.000715470 10 1 0.000065851 0.000070523 0.000137186 11 1 0.000020194 0.000017406 0.000058068 12 6 0.000267060 0.000308224 -0.000715470 13 1 0.000065851 0.000070523 -0.000137186 14 1 0.000020194 0.000017406 -0.000058068 15 6 0.000039914 0.000032821 0.000205867 16 1 -0.000014722 -0.000003532 0.000044465 17 6 0.000039914 0.000032821 -0.000205867 18 1 -0.000014722 -0.000003532 -0.000044465 19 6 -0.000042883 -0.000101012 -0.000165512 20 6 -0.000042883 -0.000101012 0.000165512 21 8 0.000064311 0.000209943 0.000000000 22 8 -0.000015567 -0.000007898 -0.000020432 23 8 -0.000015567 -0.000007898 0.000020432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689829 RMS 0.000356794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413242 RMS 0.000154422 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00334 0.00540 0.00727 0.00790 0.01178 Eigenvalues --- 0.01216 0.01636 0.01855 0.01956 0.02767 Eigenvalues --- 0.03048 0.03650 0.04162 0.04418 0.04564 Eigenvalues --- 0.04812 0.04922 0.04928 0.05027 0.05424 Eigenvalues --- 0.05669 0.06423 0.07460 0.07751 0.07752 Eigenvalues --- 0.08044 0.08120 0.08736 0.09380 0.10423 Eigenvalues --- 0.12209 0.16000 0.16000 0.16248 0.18602 Eigenvalues --- 0.21513 0.23361 0.24413 0.25000 0.25000 Eigenvalues --- 0.25566 0.25591 0.27029 0.27248 0.28159 Eigenvalues --- 0.29106 0.30050 0.30332 0.34044 0.34044 Eigenvalues --- 0.34141 0.34141 0.34331 0.34331 0.34478 Eigenvalues --- 0.34478 0.35252 0.35252 0.43330 0.45869 Eigenvalues --- 0.51003 1.06064 1.06064 RFO step: Lambda=-1.27009429D-05 EMin= 3.34463046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086572 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 5.88D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85912 0.00018 0.00000 0.00037 0.00037 2.85948 R2 2.53345 -0.00141 0.00000 -0.00276 -0.00276 2.53069 R3 2.05267 -0.00002 0.00000 -0.00006 -0.00006 2.05261 R4 2.06530 -0.00013 0.00000 -0.00037 -0.00037 2.06493 R5 2.93677 0.00052 0.00000 0.00190 0.00190 2.93866 R6 2.94709 -0.00008 0.00000 -0.00008 -0.00008 2.94701 R7 2.85912 0.00018 0.00000 0.00037 0.00037 2.85948 R8 2.06530 -0.00013 0.00000 -0.00037 -0.00037 2.06493 R9 2.93677 0.00052 0.00000 0.00190 0.00190 2.93866 R10 2.94709 -0.00008 0.00000 -0.00008 -0.00008 2.94701 R11 2.05267 -0.00002 0.00000 -0.00006 -0.00006 2.05261 R12 2.07256 0.00001 0.00000 0.00003 0.00003 2.07259 R13 2.06775 -0.00001 0.00000 -0.00004 -0.00004 2.06771 R14 2.94529 -0.00080 0.00000 -0.00298 -0.00298 2.94231 R15 2.07256 0.00001 0.00000 0.00003 0.00003 2.07259 R16 2.06775 -0.00001 0.00000 -0.00004 -0.00004 2.06771 R17 2.07093 0.00001 0.00000 0.00002 0.00002 2.07095 R18 2.90804 0.00000 0.00000 0.00068 0.00068 2.90872 R19 2.87417 -0.00001 0.00000 0.00000 0.00000 2.87416 R20 2.07093 0.00001 0.00000 0.00002 0.00002 2.07095 R21 2.87417 -0.00001 0.00000 0.00000 0.00000 2.87416 R22 2.62767 -0.00017 0.00000 -0.00042 -0.00042 2.62725 R23 2.26304 -0.00001 0.00000 -0.00001 -0.00001 2.26303 R24 2.62767 -0.00017 0.00000 -0.00042 -0.00042 2.62725 R25 2.26304 -0.00001 0.00000 -0.00001 -0.00001 2.26303 A1 1.99795 0.00014 0.00000 0.00035 0.00035 1.99830 A2 2.11898 -0.00002 0.00000 0.00012 0.00012 2.11910 A3 2.16625 -0.00012 0.00000 -0.00047 -0.00047 2.16578 A4 1.96376 0.00016 0.00000 0.00199 0.00199 1.96575 A5 1.88717 -0.00006 0.00000 0.00025 0.00025 1.88742 A6 1.88940 -0.00002 0.00000 -0.00004 -0.00004 1.88936 A7 1.94743 -0.00005 0.00000 -0.00104 -0.00104 1.94639 A8 1.91465 -0.00008 0.00000 -0.00066 -0.00066 1.91399 A9 1.85747 0.00005 0.00000 -0.00061 -0.00061 1.85685 A10 1.96376 0.00016 0.00000 0.00199 0.00199 1.96575 A11 1.88717 -0.00006 0.00000 0.00025 0.00025 1.88742 A12 1.88940 -0.00002 0.00000 -0.00004 -0.00004 1.88936 A13 1.94743 -0.00005 0.00000 -0.00104 -0.00104 1.94639 A14 1.91465 -0.00008 0.00000 -0.00066 -0.00066 1.91399 A15 1.85747 0.00005 0.00000 -0.00061 -0.00061 1.85685 A16 1.99795 0.00014 0.00000 0.00035 0.00035 1.99830 A17 2.16625 -0.00012 0.00000 -0.00047 -0.00047 2.16578 A18 2.11898 -0.00002 0.00000 0.00012 0.00012 2.11910 A19 1.91072 0.00011 0.00000 0.00118 0.00118 1.91190 A20 1.90305 0.00002 0.00000 0.00035 0.00035 1.90339 A21 1.91050 -0.00002 0.00000 0.00020 0.00020 1.91070 A22 1.86684 0.00001 0.00000 0.00009 0.00009 1.86693 A23 1.93740 -0.00005 0.00000 -0.00127 -0.00127 1.93613 A24 1.93460 -0.00007 0.00000 -0.00051 -0.00051 1.93409 A25 1.91050 -0.00002 0.00000 0.00020 0.00020 1.91070 A26 1.91072 0.00011 0.00000 0.00118 0.00118 1.91190 A27 1.90305 0.00002 0.00000 0.00035 0.00035 1.90339 A28 1.93740 -0.00005 0.00000 -0.00127 -0.00127 1.93613 A29 1.93460 -0.00007 0.00000 -0.00051 -0.00051 1.93409 A30 1.86684 0.00001 0.00000 0.00009 0.00009 1.86693 A31 1.90735 0.00001 0.00000 -0.00007 -0.00007 1.90729 A32 1.91597 -0.00009 0.00000 -0.00022 -0.00022 1.91575 A33 1.96253 0.00007 0.00000 -0.00002 -0.00002 1.96252 A34 1.97089 0.00006 0.00000 0.00050 0.00050 1.97139 A35 1.88379 -0.00002 0.00000 0.00000 0.00000 1.88379 A36 1.82297 -0.00003 0.00000 -0.00019 -0.00019 1.82278 A37 1.91597 -0.00009 0.00000 -0.00022 -0.00022 1.91575 A38 1.90735 0.00001 0.00000 -0.00007 -0.00007 1.90729 A39 1.96253 0.00007 0.00000 -0.00002 -0.00002 1.96252 A40 1.97089 0.00006 0.00000 0.00050 0.00050 1.97139 A41 1.82297 -0.00003 0.00000 -0.00019 -0.00019 1.82278 A42 1.88379 -0.00002 0.00000 0.00000 0.00000 1.88379 A43 1.91680 0.00000 0.00000 0.00009 0.00009 1.91689 A44 2.24510 0.00002 0.00000 0.00003 0.00003 2.24513 A45 2.12128 -0.00002 0.00000 -0.00012 -0.00012 2.12115 A46 1.91680 0.00000 0.00000 0.00009 0.00009 1.91689 A47 2.24510 0.00002 0.00000 0.00003 0.00003 2.24513 A48 2.12128 -0.00002 0.00000 -0.00012 -0.00012 2.12115 A49 1.94490 0.00006 0.00000 0.00021 0.00021 1.94511 D1 -3.11727 -0.00003 0.00000 -0.00049 -0.00049 -3.11776 D2 1.00719 -0.00002 0.00000 -0.00068 -0.00068 1.00651 D3 -0.99845 -0.00004 0.00000 -0.00008 -0.00008 -0.99853 D4 0.02687 -0.00001 0.00000 -0.00077 -0.00077 0.02611 D5 -2.13185 -0.00001 0.00000 -0.00096 -0.00096 -2.13281 D6 2.14569 -0.00002 0.00000 -0.00035 -0.00035 2.14534 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13896 0.00002 0.00000 -0.00029 -0.00029 -3.13925 D9 3.13896 -0.00002 0.00000 0.00029 0.00029 3.13925 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95448 0.00012 0.00000 0.00074 0.00074 -0.95375 D12 -3.08179 0.00012 0.00000 0.00143 0.00143 -3.08036 D13 1.16454 0.00004 0.00000 0.00046 0.00045 1.16499 D14 -3.12302 -0.00001 0.00000 -0.00127 -0.00127 -3.12428 D15 1.03286 0.00000 0.00000 -0.00057 -0.00057 1.03228 D16 -1.00400 -0.00009 0.00000 -0.00155 -0.00155 -1.00555 D17 1.07206 0.00009 0.00000 0.00050 0.00050 1.07256 D18 -1.05525 0.00009 0.00000 0.00119 0.00119 -1.05406 D19 -3.09211 0.00001 0.00000 0.00022 0.00022 -3.09189 D20 3.11980 -0.00007 0.00000 0.00017 0.00017 3.11997 D21 0.94939 -0.00010 0.00000 -0.00027 -0.00027 0.94912 D22 -1.07191 -0.00004 0.00000 0.00012 0.00012 -1.07179 D23 -1.01453 0.00006 0.00000 0.00218 0.00218 -1.01235 D24 3.09825 0.00003 0.00000 0.00175 0.00175 3.09999 D25 1.07695 0.00009 0.00000 0.00213 0.00213 1.07908 D26 1.09476 -0.00001 0.00000 0.00021 0.00021 1.09497 D27 -1.07565 -0.00004 0.00000 -0.00023 -0.00023 -1.07588 D28 -3.09695 0.00002 0.00000 0.00016 0.00016 -3.09680 D29 3.11727 0.00003 0.00000 0.00049 0.00049 3.11776 D30 -0.02687 0.00001 0.00000 0.00077 0.00077 -0.02611 D31 -1.00719 0.00002 0.00000 0.00068 0.00068 -1.00651 D32 2.13185 0.00001 0.00000 0.00096 0.00096 2.13281 D33 0.99845 0.00004 0.00000 0.00008 0.00008 0.99853 D34 -2.14569 0.00002 0.00000 0.00035 0.00035 -2.14534 D35 3.08179 -0.00012 0.00000 -0.00143 -0.00143 3.08036 D36 -1.16454 -0.00004 0.00000 -0.00046 -0.00045 -1.16499 D37 0.95448 -0.00012 0.00000 -0.00074 -0.00074 0.95375 D38 -1.03286 0.00000 0.00000 0.00057 0.00057 -1.03228 D39 1.00400 0.00009 0.00000 0.00155 0.00155 1.00555 D40 3.12302 0.00001 0.00000 0.00127 0.00127 3.12428 D41 1.05525 -0.00009 0.00000 -0.00119 -0.00119 1.05406 D42 3.09211 -0.00001 0.00000 -0.00022 -0.00022 3.09189 D43 -1.07206 -0.00009 0.00000 -0.00050 -0.00050 -1.07256 D44 -0.94939 0.00010 0.00000 0.00027 0.00027 -0.94912 D45 -3.11980 0.00007 0.00000 -0.00017 -0.00017 -3.11997 D46 1.07191 0.00004 0.00000 -0.00012 -0.00012 1.07179 D47 -3.09825 -0.00003 0.00000 -0.00175 -0.00175 -3.09999 D48 1.01453 -0.00006 0.00000 -0.00218 -0.00218 1.01235 D49 -1.07695 -0.00009 0.00000 -0.00213 -0.00213 -1.07908 D50 1.07565 0.00004 0.00000 0.00023 0.00023 1.07588 D51 -1.09476 0.00001 0.00000 -0.00021 -0.00021 -1.09497 D52 3.09695 -0.00002 0.00000 -0.00016 -0.00016 3.09680 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11121 0.00010 0.00000 0.00079 0.00079 2.11200 D55 -2.09986 0.00003 0.00000 -0.00024 -0.00024 -2.10010 D56 -2.11121 -0.00010 0.00000 -0.00079 -0.00079 -2.11200 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07211 -0.00007 0.00000 -0.00103 -0.00103 2.07108 D59 2.09986 -0.00003 0.00000 0.00024 0.00024 2.10010 D60 -2.07211 0.00007 0.00000 0.00103 0.00103 -2.07108 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13305 -0.00001 0.00000 0.00010 0.00010 2.13315 D64 -2.10787 -0.00002 0.00000 0.00024 0.00024 -2.10763 D65 -2.13305 0.00001 0.00000 -0.00010 -0.00010 -2.13315 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04226 -0.00001 0.00000 0.00014 0.00014 2.04241 D68 2.10787 0.00002 0.00000 -0.00024 -0.00024 2.10763 D69 -2.04226 0.00001 0.00000 -0.00014 -0.00014 -2.04241 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.09064 -0.00008 0.00000 -0.00051 -0.00051 2.09013 D72 -1.04684 -0.00006 0.00000 -0.00006 -0.00006 -1.04690 D73 -2.08745 -0.00003 0.00000 -0.00060 -0.00060 -2.08805 D74 1.05826 -0.00001 0.00000 -0.00015 -0.00015 1.05811 D75 0.01407 0.00002 0.00000 -0.00012 -0.00012 0.01395 D76 -3.12341 0.00003 0.00000 0.00033 0.00033 -3.12308 D77 -2.09064 0.00008 0.00000 0.00051 0.00051 -2.09013 D78 1.04684 0.00006 0.00000 0.00006 0.00006 1.04690 D79 -0.01407 -0.00002 0.00000 0.00012 0.00012 -0.01395 D80 3.12341 -0.00003 0.00000 -0.00033 -0.00033 3.12308 D81 2.08745 0.00003 0.00000 0.00060 0.00060 2.08805 D82 -1.05826 0.00001 0.00000 0.00015 0.00015 -1.05811 D83 -0.02419 -0.00003 0.00000 0.00020 0.00020 -0.02398 D84 3.11363 -0.00004 0.00000 -0.00021 -0.00021 3.11342 D85 0.02419 0.00003 0.00000 -0.00020 -0.00020 0.02398 D86 -3.11363 0.00004 0.00000 0.00021 0.00021 -3.11342 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.003937 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-6.349776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470612 0.966728 0.669592 2 6 0 -0.096871 1.061299 1.296958 3 6 0 -0.096871 1.061299 -1.296958 4 6 0 -1.470612 0.966728 -0.669592 5 1 0 -2.368171 0.907050 1.278399 6 1 0 -2.368171 0.907050 -1.278399 7 1 0 -0.130582 1.034886 -2.388835 8 1 0 -0.130582 1.034886 2.388835 9 6 0 0.583844 2.359792 -0.778501 10 1 0 1.606484 2.419538 -1.170332 11 1 0 0.041737 3.227074 -1.167328 12 6 0 0.583844 2.359792 0.778501 13 1 0 1.606484 2.419538 1.170332 14 1 0 0.041737 3.227074 1.167328 15 6 0 0.763815 -0.127457 0.769613 16 1 0 1.770864 -0.062600 1.196979 17 6 0 0.763815 -0.127457 -0.769613 18 1 0 1.770864 -0.062600 -1.196979 19 6 0 0.180353 -1.479874 1.148828 20 6 0 0.180353 -1.479874 -1.148828 21 8 0 -0.112983 -2.205844 0.000000 22 8 0 -0.030015 -1.923770 2.240987 23 8 0 -0.030015 -1.923770 -2.240987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513174 0.000000 3 C 2.400714 2.593917 0.000000 4 C 1.339184 2.400714 1.513174 0.000000 5 H 1.086195 2.276607 3.437305 2.145657 0.000000 6 H 2.145657 3.437305 2.276607 1.086195 2.556799 7 H 3.339806 3.686042 1.092716 2.180854 4.297878 8 H 2.180854 1.092716 3.686042 3.339806 2.501242 9 C 2.873742 2.541060 1.555073 2.484608 3.880166 10 H 3.868397 3.291466 2.182261 3.439465 4.907319 11 H 3.281865 3.283672 2.174073 2.764797 4.143881 12 C 2.484608 1.555073 2.541060 2.873742 3.327874 13 H 3.439465 2.182261 3.291466 3.868397 4.254078 14 H 2.764797 2.174073 3.283672 3.281865 3.347014 15 C 2.489961 1.559491 2.534687 2.874233 3.337424 16 H 3.441631 2.182105 3.312296 3.879533 4.251878 17 C 2.874233 2.534687 1.559491 2.489961 3.882511 18 H 3.879533 3.312296 2.182105 3.441631 4.919282 19 C 2.990186 2.560538 3.537836 3.466727 3.494162 20 C 3.466727 3.537836 2.560538 2.990186 4.252507 21 O 3.515213 3.515193 3.515193 3.515213 4.050961 22 O 3.591598 3.131501 4.629488 4.347616 3.795667 23 O 4.347616 4.629488 3.131501 3.591598 5.085921 6 7 8 9 10 6 H 0.000000 7 H 2.501242 0.000000 8 H 4.297878 4.777670 0.000000 9 C 3.327874 2.204304 3.506822 0.000000 10 H 4.254078 2.533655 4.195513 1.096765 0.000000 11 H 3.347014 2.515444 4.181110 1.094187 1.760839 12 C 3.880166 3.506822 2.204304 1.557002 2.201661 13 H 4.907319 4.195513 2.533655 2.201661 2.340664 14 H 4.143881 4.181110 2.515444 2.198252 2.926636 15 C 3.882511 3.482353 2.184689 2.935209 3.310689 16 H 4.919282 4.204526 2.498099 3.343579 3.433976 17 C 3.337424 2.184689 3.482353 2.493767 2.712536 18 H 4.251878 2.498099 4.204526 2.729858 2.487718 19 C 4.252507 4.351524 2.821049 4.315140 4.755814 20 C 3.494162 2.821049 4.351524 3.878528 4.152075 21 O 4.050961 4.026062 4.026062 4.683659 5.071528 22 O 5.085921 5.495362 2.964054 5.276649 5.760169 23 O 3.795667 2.964054 5.495362 4.567777 4.763272 11 12 13 14 15 11 H 0.000000 12 C 2.198252 0.000000 13 H 2.926636 1.096765 0.000000 14 H 2.334657 1.094187 1.760839 0.000000 15 C 3.940306 2.493767 2.712536 3.454337 0.000000 16 H 4.404746 2.729858 2.487718 3.716546 1.095900 17 C 3.454337 2.935209 3.310689 3.940306 1.539226 18 H 3.716546 3.343579 3.433976 4.404746 2.210394 19 C 5.247776 3.878528 4.152075 4.709024 1.520942 20 C 4.709024 4.315140 4.755814 5.247776 2.418652 21 O 5.559063 4.683659 5.071528 5.559063 2.383437 22 O 6.176807 4.567777 4.763272 5.262041 2.453945 23 O 5.262041 5.276649 5.760169 6.176807 3.594526 16 17 18 19 20 16 H 0.000000 17 C 2.210394 0.000000 18 H 2.393958 1.095900 0.000000 19 C 2.130894 2.418652 3.168786 0.000000 20 C 3.168786 1.520942 2.130894 2.297657 0.000000 21 O 3.094371 2.383437 3.094371 1.390282 1.390282 22 O 2.792324 3.594526 4.304268 1.197542 3.425222 23 O 4.304268 2.453945 2.792324 3.425222 1.197542 21 22 23 21 O 0.000000 22 O 2.260192 0.000000 23 O 2.260192 4.481973 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470636 0.966514 0.669592 2 6 0 -0.096915 1.061378 1.296958 3 6 0 -0.096915 1.061378 -1.296958 4 6 0 -1.470636 0.966514 -0.669592 5 1 0 -2.368182 0.906645 1.278399 6 1 0 -2.368182 0.906645 -1.278399 7 1 0 -0.130620 1.034957 -2.388835 8 1 0 -0.130620 1.034957 2.388835 9 6 0 0.583523 2.360015 -0.778501 10 1 0 1.606150 2.419979 -1.170332 11 1 0 0.041232 3.227181 -1.167328 12 6 0 0.583523 2.360015 0.778501 13 1 0 1.606150 2.419979 1.170332 14 1 0 0.041232 3.227181 1.167328 15 6 0 0.764024 -0.127195 0.769613 16 1 0 1.771060 -0.062124 1.196979 17 6 0 0.764024 -0.127195 -0.769613 18 1 0 1.771060 -0.062124 -1.196979 19 6 0 0.180850 -1.479736 1.148828 20 6 0 0.180850 -1.479736 -1.148828 21 8 0 -0.112331 -2.205769 0.000000 22 8 0 -0.029423 -1.923677 2.240987 23 8 0 -0.029423 -1.923677 -2.240987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841374 0.8931876 0.6622840 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1752215283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.97D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoma.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000111 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758289589 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000103412 0.000061401 0.000034949 2 6 -0.000128171 -0.000127317 0.000189616 3 6 -0.000128171 -0.000127317 -0.000189616 4 6 0.000103412 0.000061401 -0.000034949 5 1 -0.000001962 0.000004781 0.000026552 6 1 -0.000001962 0.000004781 -0.000026552 7 1 0.000020594 0.000027380 0.000015823 8 1 0.000020594 0.000027380 -0.000015823 9 6 0.000049760 0.000104543 0.000181601 10 1 -0.000026911 -0.000045187 -0.000061830 11 1 -0.000004999 -0.000029794 -0.000071673 12 6 0.000049760 0.000104543 -0.000181601 13 1 -0.000026911 -0.000045187 0.000061830 14 1 -0.000004999 -0.000029794 0.000071673 15 6 0.000041692 0.000013599 0.000034387 16 1 -0.000012962 -0.000001443 -0.000001357 17 6 0.000041692 0.000013599 -0.000034387 18 1 -0.000012962 -0.000001443 0.000001357 19 6 -0.000062281 -0.000033825 -0.000095167 20 6 -0.000062281 -0.000033825 0.000095167 21 8 0.000035533 0.000076884 0.000000000 22 8 0.000004060 -0.000012580 0.000038448 23 8 0.000004060 -0.000012580 -0.000038448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189616 RMS 0.000069793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097502 RMS 0.000025887 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.95D-06 DEPred=-6.35D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-03 DXNew= 5.0454D-01 2.9757D-02 Trust test= 9.38D-01 RLast= 9.92D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00334 0.00540 0.00727 0.00790 0.01176 Eigenvalues --- 0.01218 0.01636 0.01854 0.01956 0.02751 Eigenvalues --- 0.03050 0.03648 0.04162 0.04420 0.04425 Eigenvalues --- 0.04811 0.04910 0.04928 0.04990 0.05426 Eigenvalues --- 0.05668 0.06387 0.07458 0.07752 0.07967 Eigenvalues --- 0.08121 0.08282 0.09150 0.09271 0.10427 Eigenvalues --- 0.12203 0.16000 0.16060 0.16249 0.18605 Eigenvalues --- 0.21229 0.23360 0.24345 0.25000 0.25004 Eigenvalues --- 0.25334 0.25564 0.26565 0.27113 0.28158 Eigenvalues --- 0.29106 0.30054 0.30419 0.34044 0.34048 Eigenvalues --- 0.34141 0.34143 0.34331 0.34334 0.34422 Eigenvalues --- 0.34478 0.35252 0.35267 0.43179 0.45869 Eigenvalues --- 0.53433 1.06064 1.06113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.80918381D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96014 0.03986 Iteration 1 RMS(Cart)= 0.00035924 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 7.76D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85948 -0.00008 -0.00001 -0.00020 -0.00021 2.85927 R2 2.53069 0.00010 0.00011 -0.00014 -0.00003 2.53067 R3 2.05261 0.00002 0.00000 0.00004 0.00004 2.05265 R4 2.06493 -0.00002 0.00001 -0.00009 -0.00007 2.06486 R5 2.93866 0.00006 -0.00008 0.00042 0.00034 2.93901 R6 2.94701 0.00002 0.00000 0.00004 0.00004 2.94705 R7 2.85948 -0.00008 -0.00001 -0.00020 -0.00021 2.85927 R8 2.06493 -0.00002 0.00001 -0.00009 -0.00007 2.06486 R9 2.93866 0.00006 -0.00008 0.00042 0.00034 2.93901 R10 2.94701 0.00002 0.00000 0.00004 0.00004 2.94705 R11 2.05261 0.00002 0.00000 0.00004 0.00004 2.05265 R12 2.07259 -0.00001 0.00000 -0.00003 -0.00003 2.07255 R13 2.06771 0.00001 0.00000 0.00002 0.00002 2.06774 R14 2.94231 0.00004 0.00012 -0.00016 -0.00004 2.94227 R15 2.07259 -0.00001 0.00000 -0.00003 -0.00003 2.07255 R16 2.06771 0.00001 0.00000 0.00002 0.00002 2.06774 R17 2.07095 -0.00001 0.00000 -0.00003 -0.00003 2.07093 R18 2.90872 0.00006 -0.00003 0.00030 0.00027 2.90899 R19 2.87416 0.00001 0.00000 0.00004 0.00004 2.87420 R20 2.07095 -0.00001 0.00000 -0.00003 -0.00003 2.07093 R21 2.87416 0.00001 0.00000 0.00004 0.00004 2.87420 R22 2.62725 -0.00006 0.00002 -0.00018 -0.00016 2.62709 R23 2.26303 0.00004 0.00000 0.00003 0.00003 2.26306 R24 2.62725 -0.00006 0.00002 -0.00018 -0.00016 2.62709 R25 2.26303 0.00004 0.00000 0.00003 0.00003 2.26306 A1 1.99830 0.00002 -0.00001 0.00027 0.00026 1.99856 A2 2.11910 -0.00003 0.00000 -0.00023 -0.00023 2.11887 A3 2.16578 0.00001 0.00002 -0.00004 -0.00003 2.16575 A4 1.96575 0.00002 -0.00008 0.00057 0.00049 1.96624 A5 1.88742 -0.00004 -0.00001 -0.00043 -0.00044 1.88699 A6 1.88936 0.00001 0.00000 0.00006 0.00006 1.88942 A7 1.94639 0.00000 0.00004 -0.00017 -0.00013 1.94627 A8 1.91399 0.00001 0.00003 0.00019 0.00022 1.91421 A9 1.85685 -0.00001 0.00002 -0.00028 -0.00026 1.85660 A10 1.96575 0.00002 -0.00008 0.00057 0.00049 1.96624 A11 1.88742 -0.00004 -0.00001 -0.00043 -0.00044 1.88699 A12 1.88936 0.00001 0.00000 0.00006 0.00006 1.88942 A13 1.94639 0.00000 0.00004 -0.00017 -0.00013 1.94627 A14 1.91399 0.00001 0.00003 0.00019 0.00022 1.91421 A15 1.85685 -0.00001 0.00002 -0.00028 -0.00026 1.85660 A16 1.99830 0.00002 -0.00001 0.00027 0.00026 1.99856 A17 2.16578 0.00001 0.00002 -0.00004 -0.00003 2.16575 A18 2.11910 -0.00003 0.00000 -0.00023 -0.00023 2.11887 A19 1.91190 -0.00005 -0.00005 -0.00051 -0.00055 1.91135 A20 1.90339 -0.00004 -0.00001 -0.00048 -0.00049 1.90290 A21 1.91070 0.00001 -0.00001 0.00018 0.00017 1.91087 A22 1.86693 0.00000 0.00000 -0.00009 -0.00010 1.86683 A23 1.93613 0.00004 0.00005 0.00035 0.00040 1.93653 A24 1.93409 0.00004 0.00002 0.00052 0.00054 1.93463 A25 1.91070 0.00001 -0.00001 0.00018 0.00017 1.91087 A26 1.91190 -0.00005 -0.00005 -0.00051 -0.00055 1.91135 A27 1.90339 -0.00004 -0.00001 -0.00048 -0.00049 1.90290 A28 1.93613 0.00004 0.00005 0.00035 0.00040 1.93653 A29 1.93409 0.00004 0.00002 0.00052 0.00054 1.93463 A30 1.86693 0.00000 0.00000 -0.00009 -0.00010 1.86683 A31 1.90729 -0.00001 0.00000 -0.00008 -0.00007 1.90721 A32 1.91575 0.00001 0.00001 0.00014 0.00015 1.91590 A33 1.96252 0.00001 0.00000 -0.00002 -0.00002 1.96250 A34 1.97139 0.00000 -0.00002 0.00003 0.00001 1.97140 A35 1.88379 0.00001 0.00000 0.00001 0.00001 1.88380 A36 1.82278 -0.00002 0.00001 -0.00008 -0.00008 1.82271 A37 1.91575 0.00001 0.00001 0.00014 0.00015 1.91590 A38 1.90729 -0.00001 0.00000 -0.00008 -0.00007 1.90721 A39 1.96252 0.00001 0.00000 -0.00002 -0.00002 1.96250 A40 1.97139 0.00000 -0.00002 0.00003 0.00001 1.97140 A41 1.82278 -0.00002 0.00001 -0.00008 -0.00008 1.82271 A42 1.88379 0.00001 0.00000 0.00001 0.00001 1.88380 A43 1.91689 0.00000 0.00000 0.00003 0.00002 1.91692 A44 2.24513 -0.00001 0.00000 -0.00004 -0.00005 2.24508 A45 2.12115 0.00001 0.00000 0.00002 0.00003 2.12118 A46 1.91689 0.00000 0.00000 0.00003 0.00002 1.91692 A47 2.24513 -0.00001 0.00000 -0.00004 -0.00005 2.24508 A48 2.12115 0.00001 0.00000 0.00002 0.00003 2.12118 A49 1.94511 0.00003 -0.00001 0.00010 0.00009 1.94520 D1 -3.11776 0.00000 0.00002 -0.00024 -0.00022 -3.11798 D2 1.00651 0.00000 0.00003 -0.00010 -0.00007 1.00644 D3 -0.99853 0.00004 0.00000 0.00042 0.00042 -0.99811 D4 0.02611 -0.00001 0.00003 -0.00045 -0.00042 0.02569 D5 -2.13281 -0.00001 0.00004 -0.00031 -0.00027 -2.13308 D6 2.14534 0.00002 0.00001 0.00021 0.00022 2.14556 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13925 -0.00001 0.00001 -0.00022 -0.00020 -3.13945 D9 3.13925 0.00001 -0.00001 0.00022 0.00020 3.13945 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95375 0.00001 -0.00003 0.00017 0.00014 -0.95360 D12 -3.08036 -0.00002 -0.00006 -0.00005 -0.00010 -3.08047 D13 1.16499 0.00004 -0.00002 0.00063 0.00061 1.16560 D14 -3.12428 0.00000 0.00005 -0.00014 -0.00009 -3.12437 D15 1.03228 -0.00003 0.00002 -0.00036 -0.00034 1.03195 D16 -1.00555 0.00003 0.00006 0.00031 0.00037 -1.00517 D17 1.07256 -0.00001 -0.00002 -0.00011 -0.00013 1.07243 D18 -1.05406 -0.00004 -0.00005 -0.00033 -0.00037 -1.05443 D19 -3.09189 0.00002 -0.00001 0.00035 0.00034 -3.09155 D20 3.11997 -0.00003 -0.00001 -0.00039 -0.00040 3.11957 D21 0.94912 -0.00004 0.00001 -0.00048 -0.00047 0.94865 D22 -1.07179 -0.00002 0.00000 -0.00045 -0.00045 -1.07225 D23 -1.01235 0.00001 -0.00009 0.00048 0.00039 -1.01196 D24 3.09999 0.00001 -0.00007 0.00039 0.00032 3.10031 D25 1.07908 0.00002 -0.00008 0.00042 0.00033 1.07941 D26 1.09497 0.00002 -0.00001 0.00022 0.00021 1.09517 D27 -1.07588 0.00001 0.00001 0.00013 0.00014 -1.07574 D28 -3.09680 0.00003 -0.00001 0.00016 0.00015 -3.09664 D29 3.11776 0.00000 -0.00002 0.00024 0.00022 3.11798 D30 -0.02611 0.00001 -0.00003 0.00045 0.00042 -0.02569 D31 -1.00651 0.00000 -0.00003 0.00010 0.00007 -1.00644 D32 2.13281 0.00001 -0.00004 0.00031 0.00027 2.13308 D33 0.99853 -0.00004 0.00000 -0.00042 -0.00042 0.99811 D34 -2.14534 -0.00002 -0.00001 -0.00021 -0.00022 -2.14556 D35 3.08036 0.00002 0.00006 0.00005 0.00010 3.08047 D36 -1.16499 -0.00004 0.00002 -0.00063 -0.00061 -1.16560 D37 0.95375 -0.00001 0.00003 -0.00017 -0.00014 0.95360 D38 -1.03228 0.00003 -0.00002 0.00036 0.00034 -1.03195 D39 1.00555 -0.00003 -0.00006 -0.00031 -0.00037 1.00517 D40 3.12428 0.00000 -0.00005 0.00014 0.00009 3.12437 D41 1.05406 0.00004 0.00005 0.00033 0.00037 1.05443 D42 3.09189 -0.00002 0.00001 -0.00035 -0.00034 3.09155 D43 -1.07256 0.00001 0.00002 0.00011 0.00013 -1.07243 D44 -0.94912 0.00004 -0.00001 0.00048 0.00047 -0.94865 D45 -3.11997 0.00003 0.00001 0.00039 0.00040 -3.11957 D46 1.07179 0.00002 0.00000 0.00045 0.00045 1.07225 D47 -3.09999 -0.00001 0.00007 -0.00039 -0.00032 -3.10031 D48 1.01235 -0.00001 0.00009 -0.00048 -0.00039 1.01196 D49 -1.07908 -0.00002 0.00008 -0.00042 -0.00033 -1.07941 D50 1.07588 -0.00001 -0.00001 -0.00013 -0.00014 1.07574 D51 -1.09497 -0.00002 0.00001 -0.00022 -0.00021 -1.09517 D52 3.09680 -0.00003 0.00001 -0.00016 -0.00015 3.09664 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11200 -0.00003 -0.00003 -0.00029 -0.00032 2.11168 D55 -2.10010 0.00002 0.00001 0.00015 0.00016 -2.09994 D56 -2.11200 0.00003 0.00003 0.00029 0.00032 -2.11168 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07108 0.00005 0.00004 0.00044 0.00048 2.07156 D59 2.10010 -0.00002 -0.00001 -0.00015 -0.00016 2.09994 D60 -2.07108 -0.00005 -0.00004 -0.00044 -0.00048 -2.07156 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13315 0.00000 0.00000 0.00003 0.00002 2.13317 D64 -2.10763 0.00000 -0.00001 0.00000 -0.00001 -2.10764 D65 -2.13315 0.00000 0.00000 -0.00003 -0.00002 -2.13317 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04241 0.00000 -0.00001 -0.00003 -0.00003 2.04237 D68 2.10763 0.00000 0.00001 0.00000 0.00001 2.10764 D69 -2.04241 0.00000 0.00001 0.00003 0.00003 -2.04237 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.09013 0.00001 0.00002 0.00051 0.00053 2.09065 D72 -1.04690 -0.00001 0.00000 -0.00112 -0.00112 -1.04802 D73 -2.08805 0.00001 0.00002 0.00040 0.00043 -2.08763 D74 1.05811 -0.00001 0.00001 -0.00122 -0.00122 1.05689 D75 0.01395 0.00000 0.00000 0.00040 0.00040 0.01435 D76 -3.12308 -0.00001 -0.00001 -0.00123 -0.00124 -3.12432 D77 -2.09013 -0.00001 -0.00002 -0.00051 -0.00053 -2.09065 D78 1.04690 0.00001 0.00000 0.00112 0.00112 1.04802 D79 -0.01395 0.00000 0.00000 -0.00040 -0.00040 -0.01435 D80 3.12308 0.00001 0.00001 0.00123 0.00124 3.12432 D81 2.08805 -0.00001 -0.00002 -0.00040 -0.00043 2.08763 D82 -1.05811 0.00001 -0.00001 0.00122 0.00122 -1.05689 D83 -0.02398 0.00000 -0.00001 -0.00069 -0.00069 -0.02468 D84 3.11342 0.00001 0.00001 0.00081 0.00081 3.11424 D85 0.02398 0.00000 0.00001 0.00069 0.00069 0.02468 D86 -3.11342 -0.00001 -0.00001 -0.00081 -0.00081 -3.11424 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-4.522956D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3392 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5551 -DE/DX = 0.0001 ! ! R6 R(2,15) 1.5595 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5132 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5551 -DE/DX = 0.0001 ! ! R10 R(3,17) 1.5595 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0968 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.557 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0968 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5392 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.5209 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0959 -DE/DX = 0.0 ! ! R21 R(17,20) 1.5209 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3903 -DE/DX = -0.0001 ! ! R23 R(19,22) 1.1975 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3903 -DE/DX = -0.0001 ! ! R25 R(20,23) 1.1975 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4943 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4155 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0901 -DE/DX = 0.0 ! ! A4 A(1,2,8) 112.6292 -DE/DX = 0.0 ! ! A5 A(1,2,12) 108.1413 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.2526 -DE/DX = 0.0 ! ! A7 A(8,2,12) 111.5202 -DE/DX = 0.0 ! ! A8 A(8,2,15) 109.6634 -DE/DX = 0.0 ! ! A9 A(12,2,15) 106.3899 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.6292 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.1413 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.2526 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.5202 -DE/DX = 0.0 ! ! A14 A(7,3,17) 109.6634 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.3899 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4943 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0901 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4155 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.544 -DE/DX = -0.0001 ! ! A20 A(3,9,11) 109.0563 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.4751 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9672 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.932 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8153 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.4751 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.544 -DE/DX = -0.0001 ! ! A27 A(2,12,14) 109.0563 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.932 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8153 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9672 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.2794 -DE/DX = 0.0 ! ! A32 A(2,15,17) 109.7643 -DE/DX = 0.0 ! ! A33 A(2,15,19) 112.4439 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9525 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.9333 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.4378 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.7643 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.2794 -DE/DX = 0.0 ! ! A39 A(3,17,20) 112.4439 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.9525 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.4378 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.9333 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.8299 -DE/DX = 0.0 ! ! A44 A(15,19,22) 128.6365 -DE/DX = 0.0 ! ! A45 A(21,19,22) 121.5331 -DE/DX = 0.0 ! ! A46 A(17,20,21) 109.8299 -DE/DX = 0.0 ! ! A47 A(17,20,23) 128.6365 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.5331 -DE/DX = 0.0 ! ! A49 A(19,21,20) 111.4466 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.6345 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.6688 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -57.2114 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.4958 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.2009 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 122.9189 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.8658 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.8658 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -54.6456 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -176.4918 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 66.749 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -179.0083 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 59.1454 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -57.6137 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 61.4532 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -60.393 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -177.1522 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 178.7609 -DE/DX = 0.0 ! ! D21 D(1,2,15,17) 54.3805 -DE/DX = 0.0 ! ! D22 D(1,2,15,19) -61.4093 -DE/DX = 0.0 ! ! D23 D(8,2,15,16) -58.0032 -DE/DX = 0.0 ! ! D24 D(8,2,15,17) 177.6164 -DE/DX = 0.0 ! ! D25 D(8,2,15,19) 61.8266 -DE/DX = 0.0 ! ! D26 D(12,2,15,16) 62.7369 -DE/DX = 0.0 ! ! D27 D(12,2,15,17) -61.6435 -DE/DX = 0.0 ! ! D28 D(12,2,15,19) -177.4333 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 178.6345 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.4958 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.6688 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 122.2009 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.2114 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -122.9189 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 176.4918 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -66.749 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 54.6456 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -59.1454 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 57.6137 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 179.0083 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 60.393 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 177.1522 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -61.4532 -DE/DX = 0.0 ! ! D44 D(4,3,17,15) -54.3805 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) -178.7609 -DE/DX = 0.0 ! ! D46 D(4,3,17,20) 61.4093 -DE/DX = 0.0 ! ! D47 D(7,3,17,15) -177.6164 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) 58.0032 -DE/DX = 0.0 ! ! D49 D(7,3,17,20) -61.8266 -DE/DX = 0.0 ! ! D50 D(9,3,17,15) 61.6435 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) -62.7369 -DE/DX = 0.0 ! ! D52 D(9,3,17,20) 177.4333 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 121.0087 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -120.3269 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -121.0087 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.6644 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 120.3269 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.6644 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) 0.0 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) 122.2205 -DE/DX = 0.0 ! ! D64 D(2,15,17,20) -120.7582 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -122.2205 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 117.0213 -DE/DX = 0.0 ! ! D68 D(19,15,17,3) 120.7582 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -117.0213 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0 -DE/DX = 0.0 ! ! D71 D(2,15,19,21) 119.7555 -DE/DX = 0.0 ! ! D72 D(2,15,19,22) -59.9827 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -119.6366 -DE/DX = 0.0 ! ! D74 D(16,15,19,22) 60.6251 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 0.799 -DE/DX = 0.0 ! ! D76 D(17,15,19,22) -178.9392 -DE/DX = 0.0 ! ! D77 D(3,17,20,21) -119.7555 -DE/DX = 0.0 ! ! D78 D(3,17,20,23) 59.9827 -DE/DX = 0.0 ! ! D79 D(15,17,20,21) -0.799 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 178.9392 -DE/DX = 0.0 ! ! D81 D(18,17,20,21) 119.6366 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -60.6251 -DE/DX = 0.0 ! ! D83 D(15,19,21,20) -1.3741 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 178.386 -DE/DX = 0.0 ! ! D85 D(17,20,21,19) 1.3741 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -178.386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470612 0.966728 0.669592 2 6 0 -0.096871 1.061299 1.296958 3 6 0 -0.096871 1.061299 -1.296958 4 6 0 -1.470612 0.966728 -0.669592 5 1 0 -2.368171 0.907050 1.278399 6 1 0 -2.368171 0.907050 -1.278399 7 1 0 -0.130582 1.034886 -2.388835 8 1 0 -0.130582 1.034886 2.388835 9 6 0 0.583844 2.359792 -0.778501 10 1 0 1.606484 2.419538 -1.170332 11 1 0 0.041737 3.227074 -1.167328 12 6 0 0.583844 2.359792 0.778501 13 1 0 1.606484 2.419538 1.170332 14 1 0 0.041737 3.227074 1.167328 15 6 0 0.763815 -0.127457 0.769613 16 1 0 1.770864 -0.062600 1.196979 17 6 0 0.763815 -0.127457 -0.769613 18 1 0 1.770864 -0.062600 -1.196979 19 6 0 0.180353 -1.479874 1.148828 20 6 0 0.180353 -1.479874 -1.148828 21 8 0 -0.112983 -2.205844 0.000000 22 8 0 -0.030015 -1.923770 2.240987 23 8 0 -0.030015 -1.923770 -2.240987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513174 0.000000 3 C 2.400714 2.593917 0.000000 4 C 1.339184 2.400714 1.513174 0.000000 5 H 1.086195 2.276607 3.437305 2.145657 0.000000 6 H 2.145657 3.437305 2.276607 1.086195 2.556799 7 H 3.339806 3.686042 1.092716 2.180854 4.297878 8 H 2.180854 1.092716 3.686042 3.339806 2.501242 9 C 2.873742 2.541060 1.555073 2.484608 3.880166 10 H 3.868397 3.291466 2.182261 3.439465 4.907319 11 H 3.281865 3.283672 2.174073 2.764797 4.143881 12 C 2.484608 1.555073 2.541060 2.873742 3.327874 13 H 3.439465 2.182261 3.291466 3.868397 4.254078 14 H 2.764797 2.174073 3.283672 3.281865 3.347014 15 C 2.489961 1.559491 2.534687 2.874233 3.337424 16 H 3.441631 2.182105 3.312296 3.879533 4.251878 17 C 2.874233 2.534687 1.559491 2.489961 3.882511 18 H 3.879533 3.312296 2.182105 3.441631 4.919282 19 C 2.990186 2.560538 3.537836 3.466727 3.494162 20 C 3.466727 3.537836 2.560538 2.990186 4.252507 21 O 3.515213 3.515193 3.515193 3.515213 4.050961 22 O 3.591598 3.131501 4.629488 4.347616 3.795667 23 O 4.347616 4.629488 3.131501 3.591598 5.085921 6 7 8 9 10 6 H 0.000000 7 H 2.501242 0.000000 8 H 4.297878 4.777670 0.000000 9 C 3.327874 2.204304 3.506822 0.000000 10 H 4.254078 2.533655 4.195513 1.096765 0.000000 11 H 3.347014 2.515444 4.181110 1.094187 1.760839 12 C 3.880166 3.506822 2.204304 1.557002 2.201661 13 H 4.907319 4.195513 2.533655 2.201661 2.340664 14 H 4.143881 4.181110 2.515444 2.198252 2.926636 15 C 3.882511 3.482353 2.184689 2.935209 3.310689 16 H 4.919282 4.204526 2.498099 3.343579 3.433976 17 C 3.337424 2.184689 3.482353 2.493767 2.712536 18 H 4.251878 2.498099 4.204526 2.729858 2.487718 19 C 4.252507 4.351524 2.821049 4.315140 4.755814 20 C 3.494162 2.821049 4.351524 3.878528 4.152075 21 O 4.050961 4.026062 4.026062 4.683659 5.071528 22 O 5.085921 5.495362 2.964054 5.276649 5.760169 23 O 3.795667 2.964054 5.495362 4.567777 4.763272 11 12 13 14 15 11 H 0.000000 12 C 2.198252 0.000000 13 H 2.926636 1.096765 0.000000 14 H 2.334657 1.094187 1.760839 0.000000 15 C 3.940306 2.493767 2.712536 3.454337 0.000000 16 H 4.404746 2.729858 2.487718 3.716546 1.095900 17 C 3.454337 2.935209 3.310689 3.940306 1.539226 18 H 3.716546 3.343579 3.433976 4.404746 2.210394 19 C 5.247776 3.878528 4.152075 4.709024 1.520942 20 C 4.709024 4.315140 4.755814 5.247776 2.418652 21 O 5.559063 4.683659 5.071528 5.559063 2.383437 22 O 6.176807 4.567777 4.763272 5.262041 2.453945 23 O 5.262041 5.276649 5.760169 6.176807 3.594526 16 17 18 19 20 16 H 0.000000 17 C 2.210394 0.000000 18 H 2.393958 1.095900 0.000000 19 C 2.130894 2.418652 3.168786 0.000000 20 C 3.168786 1.520942 2.130894 2.297657 0.000000 21 O 3.094371 2.383437 3.094371 1.390282 1.390282 22 O 2.792324 3.594526 4.304268 1.197542 3.425222 23 O 4.304268 2.453945 2.792324 3.425222 1.197542 21 22 23 21 O 0.000000 22 O 2.260192 0.000000 23 O 2.260192 4.481973 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470636 0.966514 0.669592 2 6 0 -0.096915 1.061378 1.296958 3 6 0 -0.096915 1.061378 -1.296958 4 6 0 -1.470636 0.966514 -0.669592 5 1 0 -2.368182 0.906645 1.278399 6 1 0 -2.368182 0.906645 -1.278399 7 1 0 -0.130620 1.034957 -2.388835 8 1 0 -0.130620 1.034957 2.388835 9 6 0 0.583523 2.360015 -0.778501 10 1 0 1.606150 2.419979 -1.170332 11 1 0 0.041232 3.227181 -1.167328 12 6 0 0.583523 2.360015 0.778501 13 1 0 1.606150 2.419979 1.170332 14 1 0 0.041232 3.227181 1.167328 15 6 0 0.764024 -0.127195 0.769613 16 1 0 1.771060 -0.062124 1.196979 17 6 0 0.764024 -0.127195 -0.769613 18 1 0 1.771060 -0.062124 -1.196979 19 6 0 0.180850 -1.479736 1.148828 20 6 0 0.180850 -1.479736 -1.148828 21 8 0 -0.112331 -2.205769 0.000000 22 8 0 -0.029423 -1.923677 2.240987 23 8 0 -0.029423 -1.923677 -2.240987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841374 0.8931876 0.6622840 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (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 -- -19.21860 -19.15854 -19.15854 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22854 -10.22834 -10.21957 -10.21954 -10.20461 Alpha occ. eigenvalues -- -10.20443 -10.20025 -10.19941 -1.13686 -1.07136 Alpha occ. eigenvalues -- -1.03267 -0.89525 -0.79561 -0.78217 -0.76077 Alpha occ. eigenvalues -- -0.68874 -0.63580 -0.63419 -0.61007 -0.57177 Alpha occ. eigenvalues -- -0.54236 -0.51461 -0.50370 -0.48149 -0.46736 Alpha occ. eigenvalues -- -0.46285 -0.43893 -0.43653 -0.43349 -0.42070 Alpha occ. eigenvalues -- -0.41071 -0.40690 -0.39651 -0.37624 -0.37395 Alpha occ. eigenvalues -- -0.34246 -0.33590 -0.32729 -0.31770 -0.30081 Alpha occ. eigenvalues -- -0.27500 -0.26693 Alpha virt. eigenvalues -- -0.02559 -0.00591 -0.00214 0.06354 0.09580 Alpha virt. eigenvalues -- 0.10799 0.12218 0.12774 0.14504 0.14984 Alpha virt. eigenvalues -- 0.15138 0.16193 0.16734 0.17643 0.18462 Alpha virt. eigenvalues -- 0.19495 0.20685 0.21200 0.22577 0.24757 Alpha virt. eigenvalues -- 0.26468 0.26930 0.31852 0.32123 0.34134 Alpha virt. eigenvalues -- 0.37669 0.40316 0.40975 0.43947 0.47277 Alpha virt. eigenvalues -- 0.49226 0.51613 0.54387 0.54931 0.55526 Alpha virt. eigenvalues -- 0.57419 0.59237 0.59728 0.60799 0.61592 Alpha virt. eigenvalues -- 0.61903 0.65360 0.65422 0.65683 0.67677 Alpha virt. eigenvalues -- 0.68379 0.71097 0.72637 0.72680 0.77117 Alpha virt. eigenvalues -- 0.78410 0.79644 0.81196 0.81531 0.83183 Alpha virt. eigenvalues -- 0.83270 0.83633 0.84134 0.85958 0.86017 Alpha virt. eigenvalues -- 0.86833 0.87097 0.90230 0.92200 0.93314 Alpha virt. eigenvalues -- 0.93739 0.95988 0.96662 0.98312 0.99687 Alpha virt. eigenvalues -- 1.00708 1.03832 1.05282 1.08857 1.09466 Alpha virt. eigenvalues -- 1.15508 1.18960 1.19142 1.22728 1.24559 Alpha virt. eigenvalues -- 1.26238 1.33449 1.33854 1.39562 1.40173 Alpha virt. eigenvalues -- 1.42820 1.50634 1.53344 1.54962 1.60557 Alpha virt. eigenvalues -- 1.63212 1.64020 1.67566 1.68938 1.70050 Alpha virt. eigenvalues -- 1.71026 1.71603 1.72593 1.74041 1.74535 Alpha virt. eigenvalues -- 1.76095 1.78009 1.79775 1.80184 1.82493 Alpha virt. eigenvalues -- 1.84839 1.86175 1.87316 1.90056 1.90876 Alpha virt. eigenvalues -- 1.93897 1.96306 1.98095 1.98458 1.98986 Alpha virt. eigenvalues -- 2.01833 2.02804 2.05562 2.08313 2.10862 Alpha virt. eigenvalues -- 2.12834 2.15292 2.22654 2.24263 2.24360 Alpha virt. eigenvalues -- 2.27133 2.27287 2.35814 2.37481 2.40698 Alpha virt. eigenvalues -- 2.42231 2.43165 2.43847 2.46554 2.49490 Alpha virt. eigenvalues -- 2.52521 2.55829 2.61068 2.61485 2.63916 Alpha virt. eigenvalues -- 2.64664 2.68876 2.70885 2.71002 2.73573 Alpha virt. eigenvalues -- 2.74917 2.81118 2.81377 2.85080 2.87275 Alpha virt. eigenvalues -- 2.93664 2.98166 3.00549 3.14352 3.22834 Alpha virt. eigenvalues -- 4.01585 4.08063 4.13600 4.20166 4.28842 Alpha virt. eigenvalues -- 4.37314 4.43850 4.43936 4.54889 4.59483 Alpha virt. eigenvalues -- 4.60468 4.88956 4.94507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953995 0.386696 -0.049148 0.660245 0.370520 -0.044434 2 C 0.386696 4.928483 -0.002055 -0.049148 -0.043082 0.005373 3 C -0.049148 -0.002055 4.928483 0.386696 0.005373 -0.043082 4 C 0.660245 -0.049148 0.386696 4.953995 -0.044434 0.370520 5 H 0.370520 -0.043082 0.005373 -0.044434 0.568190 -0.006345 6 H -0.044434 0.005373 -0.043082 0.370520 -0.006345 0.568190 7 H 0.006280 -0.000124 0.372715 -0.034690 -0.000120 -0.005464 8 H -0.034690 0.372715 -0.000124 0.006280 -0.005464 -0.000120 9 C -0.029213 -0.037353 0.370199 -0.037915 -0.000127 0.003144 10 H 0.000899 0.001057 -0.034396 0.004969 0.000017 -0.000160 11 H 0.001978 0.001291 -0.030709 -0.003728 -0.000011 0.000453 12 C -0.037915 0.370199 -0.037353 -0.029213 0.003144 -0.000127 13 H 0.004969 -0.034396 0.001057 0.000899 -0.000160 0.000017 14 H -0.003728 -0.030709 0.001291 0.001978 0.000453 -0.000011 15 C -0.035863 0.343049 -0.035879 -0.031779 0.003273 -0.000146 16 H 0.004607 -0.024783 0.001756 0.000955 -0.000160 0.000018 17 C -0.031779 -0.035879 0.343049 -0.035863 -0.000146 0.003273 18 H 0.000955 0.001756 -0.024783 0.004607 0.000018 -0.000160 19 C -0.000093 -0.026488 0.000981 0.001966 0.000830 -0.000019 20 C 0.001966 0.000981 -0.026488 -0.000093 -0.000019 0.000830 21 O -0.000174 0.000157 0.000157 -0.000174 -0.000021 -0.000021 22 O -0.000994 0.000948 -0.000019 -0.000037 -0.000107 0.000000 23 O -0.000037 -0.000019 0.000948 -0.000994 0.000000 -0.000107 7 8 9 10 11 12 1 C 0.006280 -0.034690 -0.029213 0.000899 0.001978 -0.037915 2 C -0.000124 0.372715 -0.037353 0.001057 0.001291 0.370199 3 C 0.372715 -0.000124 0.370199 -0.034396 -0.030709 -0.037353 4 C -0.034690 0.006280 -0.037915 0.004969 -0.003728 -0.029213 5 H -0.000120 -0.005464 -0.000127 0.000017 -0.000011 0.003144 6 H -0.005464 -0.000120 0.003144 -0.000160 0.000453 -0.000127 7 H 0.579161 -0.000001 -0.034561 -0.001829 -0.002220 0.004972 8 H -0.000001 0.579161 0.004972 -0.000142 -0.000124 -0.034561 9 C -0.034561 0.004972 5.075304 0.362673 0.371606 0.350947 10 H -0.001829 -0.000142 0.362673 0.597726 -0.035066 -0.032401 11 H -0.002220 -0.000124 0.371606 -0.035066 0.572872 -0.029878 12 C 0.004972 -0.034561 0.350947 -0.032401 -0.029878 5.075304 13 H -0.000142 -0.001829 -0.032401 -0.008295 0.004104 0.362673 14 H -0.000124 -0.002220 -0.029878 0.004104 -0.009716 0.371606 15 C 0.005757 -0.042540 -0.023836 0.001312 0.000344 -0.041339 16 H -0.000150 -0.002319 0.000269 -0.000437 0.000011 -0.005643 17 C -0.042540 0.005757 -0.041339 -0.005681 0.004846 -0.023836 18 H -0.002319 -0.000150 -0.005643 0.004892 0.000042 0.000269 19 C -0.000063 -0.002830 -0.000037 -0.000015 0.000009 0.004050 20 C -0.002830 -0.000063 0.004050 0.000097 -0.000106 -0.000037 21 O 0.000126 0.000126 -0.000095 0.000001 0.000001 -0.000095 22 O 0.000001 0.004527 -0.000004 0.000000 0.000000 0.000058 23 O 0.004527 0.000001 0.000058 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C 0.004969 -0.003728 -0.035863 0.004607 -0.031779 0.000955 2 C -0.034396 -0.030709 0.343049 -0.024783 -0.035879 0.001756 3 C 0.001057 0.001291 -0.035879 0.001756 0.343049 -0.024783 4 C 0.000899 0.001978 -0.031779 0.000955 -0.035863 0.004607 5 H -0.000160 0.000453 0.003273 -0.000160 -0.000146 0.000018 6 H 0.000017 -0.000011 -0.000146 0.000018 0.003273 -0.000160 7 H -0.000142 -0.000124 0.005757 -0.000150 -0.042540 -0.002319 8 H -0.001829 -0.002220 -0.042540 -0.002319 0.005757 -0.000150 9 C -0.032401 -0.029878 -0.023836 0.000269 -0.041339 -0.005643 10 H -0.008295 0.004104 0.001312 -0.000437 -0.005681 0.004892 11 H 0.004104 -0.009716 0.000344 0.000011 0.004846 0.000042 12 C 0.362673 0.371606 -0.041339 -0.005643 -0.023836 0.000269 13 H 0.597726 -0.035066 -0.005681 0.004892 0.001312 -0.000437 14 H -0.035066 0.572872 0.004846 0.000042 0.000344 0.000011 15 C -0.005681 0.004846 5.434747 0.346884 0.243333 -0.027234 16 H 0.004892 0.000042 0.346884 0.549582 -0.027234 -0.005470 17 C 0.001312 0.000344 0.243333 -0.027234 5.434747 0.346884 18 H -0.000437 0.000011 -0.027234 -0.005470 0.346884 0.549582 19 C 0.000097 -0.000106 0.293283 -0.026184 -0.041768 0.003358 20 C -0.000015 0.000009 -0.041768 0.003358 0.293283 -0.026184 21 O 0.000001 0.000001 -0.092891 0.001670 -0.092891 0.001670 22 O 0.000000 0.000000 -0.076026 -0.000819 0.003295 -0.000043 23 O 0.000000 0.000000 0.003295 -0.000043 -0.076026 -0.000819 19 20 21 22 23 1 C -0.000093 0.001966 -0.000174 -0.000994 -0.000037 2 C -0.026488 0.000981 0.000157 0.000948 -0.000019 3 C 0.000981 -0.026488 0.000157 -0.000019 0.000948 4 C 0.001966 -0.000093 -0.000174 -0.000037 -0.000994 5 H 0.000830 -0.000019 -0.000021 -0.000107 0.000000 6 H -0.000019 0.000830 -0.000021 0.000000 -0.000107 7 H -0.000063 -0.002830 0.000126 0.000001 0.004527 8 H -0.002830 -0.000063 0.000126 0.004527 0.000001 9 C -0.000037 0.004050 -0.000095 -0.000004 0.000058 10 H -0.000015 0.000097 0.000001 0.000000 0.000000 11 H 0.000009 -0.000106 0.000001 0.000000 0.000000 12 C 0.004050 -0.000037 -0.000095 0.000058 -0.000004 13 H 0.000097 -0.000015 0.000001 0.000000 0.000000 14 H -0.000106 0.000009 0.000001 0.000000 0.000000 15 C 0.293283 -0.041768 -0.092891 -0.076026 0.003295 16 H -0.026184 0.003358 0.001670 -0.000819 -0.000043 17 C -0.041768 0.293283 -0.092891 0.003295 -0.076026 18 H 0.003358 -0.026184 0.001670 -0.000043 -0.000819 19 C 4.354599 -0.018442 0.218460 0.607706 -0.000098 20 C -0.018442 4.354599 0.218460 -0.000098 0.607706 21 O 0.218460 0.218460 8.318827 -0.065084 -0.065084 22 O 0.607706 -0.000098 -0.065084 7.962190 -0.000029 23 O -0.000098 0.607706 -0.065084 -0.000029 7.962190 Mulliken charges: 1 1 C -0.125042 2 C -0.128668 3 C -0.128668 4 C -0.125042 5 H 0.148379 6 H 0.148379 7 H 0.153638 8 H 0.153638 9 C -0.270819 10 H 0.140676 11 H 0.154003 12 C -0.270819 13 H 0.140676 14 H 0.154003 15 C -0.225142 16 H 0.179197 17 C -0.225142 18 H 0.179197 19 C 0.630806 20 C 0.630806 21 O -0.443128 22 O -0.435464 23 O -0.435464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023336 2 C 0.024970 3 C 0.024970 4 C 0.023336 9 C 0.023860 12 C 0.023860 15 C -0.045944 17 C -0.045944 19 C 0.630806 20 C 0.630806 21 O -0.443128 22 O -0.435464 23 O -0.435464 Electronic spatial extent (au): = 1859.7424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4367 Y= 4.8099 Z= 0.0000 Tot= 5.0199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7905 YY= -82.8053 ZZ= -82.7082 XY= -2.1823 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3108 YY= -4.7040 ZZ= -4.6069 XY= -2.1823 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6262 YYY= 5.9417 ZZZ= 0.0000 XYY= 5.4850 XXY= -7.8032 XXZ= 0.0000 XZZ= -0.5141 YZZ= 23.7078 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.8872 YYYY= -1266.5795 ZZZZ= -841.5698 XXXY= -1.2836 XXXZ= 0.0000 YYYX= -8.3882 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -262.3264 XXZZ= -174.9646 YYZZ= -381.7319 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8082 N-N= 8.301752215283D+02 E-N=-3.087647908652D+03 KE= 6.072028438708D+02 Symmetry A' KE= 3.420334540290D+02 Symmetry A" KE= 2.651693898418D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C10H10O3|PTF11|14- Feb-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,-1.4706121177,0.9667278369,0.669592239|C,-0.0968710592,1.0612 992215,1.2969582771|C,-0.0968710592,1.0612992196,-1.2969582787|C,-1.47 06121177,0.966727836,-0.6695922403|H,-2.3681708987,0.9070504609,1.2783 994309|H,-2.3681708987,0.9070504591,-1.2783994322|H,-0.1305819716,1.03 48860771,-2.3888351381|H,-0.1305819716,1.0348860805,2.3888351366|C,0.5 838438739,2.3597917031,-0.7785011235|H,1.6064836838,2.4195383564,-1.17 03318276|H,0.0417368963,3.2270735874,-1.1673283954|C,0.5838438739,2.35 97917042,0.7785011202|H,1.6064836838,2.4195383581,1.1703318242|H,0.041 7368963,3.2270735891,1.1673283908|C,0.7638145589,-0.1274566045,0.76961 31463|H,1.7708644756,-0.0626002677,1.1969787532|C,0.7638145589,-0.1274 566056,-0.7696131461|H,1.7708644756,-0.0626002694,-1.1969787531|C,0.18 03526012,-1.4798738686,1.1488283618|C,0.1803526012,-1.4798738703,-1.14 88283597|O,-0.1129828388,-2.2058437396,0.0000000016|O,-0.0300150961,-1 .9237698101,2.2409865598|O,-0.0300150961,-1.9237698133,-2.2409865571|| Version=EM64W-G09RevD.01|State=1-A'|HF=-612.7582896|RMSD=5.406e-009|RM SF=6.979e-005|Dipole=0.5656285,1.8922583,0.|Quadrupole=6.9216932,-3.49 66031,-3.4250901,-1.6246771,0.,0.|PG=CS [SG(O1),X(C10H10O2)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 08:17:45 2014.