Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2120. 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 0.68509 2.33527 -0.66984 C 0.03854 1.11729 -1.29713 C 0.03854 1.11729 1.29713 C 0.68509 2.33527 0.66984 H 1.09411 3.13672 -1.27895 H 1.09411 3.13672 1.27895 C 0.82738 -0.12411 -0.76995 H 1.83668 -0.1111 -1.19286 C 0.82738 -0.12411 0.76995 H 1.83668 -0.1111 1.19286 H 0.06485 1.13339 2.38929 H 0.06485 1.13339 -2.38929 C -1.42496 1.0401 0.77792 H -1.91481 0.14405 1.17626 H -1.98104 1.89827 1.16681 C -1.42496 1.0401 -0.77792 H -1.91481 0.14405 -1.17626 H -1.98104 1.89827 -1.16681 C 0.18374 -1.44821 -1.1506 O -0.16317 -2.15247 0. O -0.03824 -1.88918 2.24176 O -0.03824 -1.88918 -2.24176 C 0.18374 -1.44821 1.1506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 estimate D2E/DX2 ! ! R2 R(1,4) 1.3397 estimate D2E/DX2 ! ! R3 R(1,5) 1.0866 estimate D2E/DX2 ! ! R4 R(2,7) 1.5624 estimate D2E/DX2 ! ! R5 R(2,12) 1.0926 estimate D2E/DX2 ! ! R6 R(2,16) 1.5548 estimate D2E/DX2 ! ! R7 R(3,4) 1.5149 estimate D2E/DX2 ! ! R8 R(3,9) 1.5624 estimate D2E/DX2 ! ! R9 R(3,11) 1.0926 estimate D2E/DX2 ! ! R10 R(3,13) 1.5548 estimate D2E/DX2 ! ! R11 R(4,6) 1.0866 estimate D2E/DX2 ! ! R12 R(7,8) 1.0944 estimate D2E/DX2 ! ! R13 R(7,9) 1.5399 estimate D2E/DX2 ! ! R14 R(7,19) 1.5207 estimate D2E/DX2 ! ! R15 R(9,10) 1.0944 estimate D2E/DX2 ! ! R16 R(9,23) 1.5207 estimate D2E/DX2 ! ! R17 R(13,14) 1.0961 estimate D2E/DX2 ! ! R18 R(13,15) 1.094 estimate D2E/DX2 ! ! R19 R(13,16) 1.5558 estimate D2E/DX2 ! ! R20 R(16,17) 1.0961 estimate D2E/DX2 ! ! R21 R(16,18) 1.094 estimate D2E/DX2 ! ! R22 R(19,20) 1.3929 estimate D2E/DX2 ! ! R23 R(19,22) 1.1977 estimate D2E/DX2 ! ! R24 R(20,23) 1.3929 estimate D2E/DX2 ! ! R25 R(21,23) 1.1977 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.4607 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.4367 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.0959 estimate D2E/DX2 ! ! A4 A(1,2,7) 106.4751 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.065 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.66 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.6832 estimate D2E/DX2 ! ! A8 A(7,2,16) 108.8517 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.9288 estimate D2E/DX2 ! ! A10 A(4,3,9) 106.4751 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.065 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.66 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.6832 estimate D2E/DX2 ! ! A14 A(9,3,13) 108.8517 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.9288 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.4607 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.0959 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.4367 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.0136 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.7187 estimate D2E/DX2 ! ! A21 A(2,7,19) 113.1829 estimate D2E/DX2 ! ! A22 A(8,7,9) 112.7322 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.6967 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.4961 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.7187 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.0136 estimate D2E/DX2 ! ! A27 A(3,9,23) 113.1829 estimate D2E/DX2 ! ! A28 A(7,9,10) 112.7322 estimate D2E/DX2 ! ! A29 A(7,9,23) 104.4961 estimate D2E/DX2 ! ! A30 A(10,9,23) 107.6967 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.8693 estimate D2E/DX2 ! ! A32 A(3,13,15) 108.7115 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.5081 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5524 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.3089 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.8219 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.5081 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.8693 estimate D2E/DX2 ! ! A39 A(2,16,18) 108.7115 estimate D2E/DX2 ! ! A40 A(13,16,17) 111.3089 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.8219 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5524 estimate D2E/DX2 ! ! A43 A(7,19,20) 109.8096 estimate D2E/DX2 ! ! A44 A(7,19,22) 128.8373 estimate D2E/DX2 ! ! A45 A(20,19,22) 121.3504 estimate D2E/DX2 ! ! A46 A(19,20,23) 111.3878 estimate D2E/DX2 ! ! A47 A(9,23,20) 109.8096 estimate D2E/DX2 ! ! A48 A(9,23,21) 128.8373 estimate D2E/DX2 ! ! A49 A(20,23,21) 121.3504 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -58.5957 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.1057 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 58.0053 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 122.3011 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 1.7912 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.0978 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0759 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0759 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -68.2776 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.6189 estimate D2E/DX2 ! ! D13 D(1,2,7,19) 171.8987 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 54.3853 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.2818 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -65.4384 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 175.9203 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -60.1833 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 56.0965 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.984 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.529 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.2245 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 60.0527 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4924 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.7388 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -179.1748 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.2801 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.9664 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 58.5957 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -122.3011 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.1057 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -1.7912 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -58.0053 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.0978 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.6189 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 68.2776 estimate D2E/DX2 ! ! D37 D(4,3,9,23) -171.8987 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.2818 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -54.3853 estimate D2E/DX2 ! ! D40 D(11,3,9,23) 65.4384 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 60.1833 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -175.9203 estimate D2E/DX2 ! ! D43 D(13,3,9,23) -56.0965 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.529 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.2245 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.984 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4924 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.7388 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -60.0527 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.2801 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.9664 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.1748 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -121.6953 estimate D2E/DX2 ! ! D55 D(2,7,9,23) 121.6418 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 121.6953 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D58 D(8,7,9,23) -116.6628 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -121.6418 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 116.6628 estimate D2E/DX2 ! ! D61 D(19,7,9,23) 0.0 estimate D2E/DX2 ! ! D62 D(2,7,19,20) -119.1495 estimate D2E/DX2 ! ! D63 D(2,7,19,22) 60.2497 estimate D2E/DX2 ! ! D64 D(8,7,19,20) 120.2759 estimate D2E/DX2 ! ! D65 D(8,7,19,22) -60.3248 estimate D2E/DX2 ! ! D66 D(9,7,19,20) 0.1798 estimate D2E/DX2 ! ! D67 D(9,7,19,22) 179.579 estimate D2E/DX2 ! ! D68 D(3,9,23,20) 119.1495 estimate D2E/DX2 ! ! D69 D(3,9,23,21) -60.2497 estimate D2E/DX2 ! ! D70 D(7,9,23,20) -0.1798 estimate D2E/DX2 ! ! D71 D(7,9,23,21) -179.579 estimate D2E/DX2 ! ! D72 D(10,9,23,20) -120.2759 estimate D2E/DX2 ! ! D73 D(10,9,23,21) 60.3248 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 121.6834 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -119.9243 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -121.6834 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.0 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.3923 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 119.9243 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.3923 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0 estimate D2E/DX2 ! ! D83 D(7,19,20,23) -0.3089 estimate D2E/DX2 ! ! D84 D(22,19,20,23) -179.7609 estimate D2E/DX2 ! ! D85 D(19,20,23,9) 0.3089 estimate D2E/DX2 ! ! D86 D(19,20,23,21) 179.7609 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 0.685093 2.335265 -0.669843 2 6 0 0.038537 1.117286 -1.297127 3 6 0 0.038537 1.117286 1.297127 4 6 0 0.685093 2.335265 0.669843 5 1 0 1.094108 3.136716 -1.278951 6 1 0 1.094108 3.136716 1.278951 7 6 0 0.827382 -0.124109 -0.769954 8 1 0 1.836682 -0.111098 -1.192856 9 6 0 0.827382 -0.124109 0.769954 10 1 0 1.836682 -0.111098 1.192856 11 1 0 0.064850 1.133391 2.389288 12 1 0 0.064850 1.133391 -2.389288 13 6 0 -1.424956 1.040105 0.777923 14 1 0 -1.914809 0.144054 1.176258 15 1 0 -1.981044 1.898269 1.166814 16 6 0 -1.424956 1.040105 -0.777923 17 1 0 -1.914809 0.144054 -1.176258 18 1 0 -1.981044 1.898269 -1.166814 19 6 0 0.183740 -1.448212 -1.150596 20 8 0 -0.163169 -2.152468 0.000000 21 8 0 -0.038236 -1.889184 2.241760 22 8 0 -0.038236 -1.889184 -2.241760 23 6 0 0.183740 -1.448212 1.150596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514923 0.000000 3 C 2.402182 2.594254 0.000000 4 C 1.339687 2.402182 1.514923 0.000000 5 H 1.086567 2.278740 3.439260 2.146489 0.000000 6 H 2.146489 3.439260 2.278740 1.086567 2.557903 7 C 2.465520 1.562450 2.536959 2.853381 3.311072 8 H 2.753978 2.180166 3.307910 3.283367 3.332735 9 C 2.853381 2.536959 1.562450 2.465520 3.860328 10 H 3.283367 3.307910 2.180166 2.753978 4.148438 11 H 3.344770 3.686544 1.092596 2.187623 4.304493 12 H 2.187623 1.092596 3.686544 3.344770 2.511081 13 C 2.868061 2.540394 1.554781 2.478191 3.869392 14 H 3.868977 3.298541 2.185715 3.437638 4.902821 15 H 3.266889 3.280190 2.169246 2.747041 4.119718 16 C 2.478191 1.554781 2.540394 2.868061 3.315493 17 H 3.437638 2.185715 3.298541 3.868977 4.245015 18 H 2.747041 2.169246 3.280190 3.266889 3.317060 19 C 3.846710 2.573778 3.548832 4.228481 4.676195 20 O 4.616057 3.523424 3.523424 4.616057 5.584973 21 O 5.181372 4.644188 3.152315 4.565096 6.239975 22 O 4.565096 3.152315 4.644188 5.181372 5.241076 23 C 4.228481 3.548832 2.573778 3.846710 5.268114 6 7 8 9 10 6 H 0.000000 7 C 3.860328 0.000000 8 H 4.148438 1.094396 0.000000 9 C 3.311072 1.539908 2.207142 0.000000 10 H 3.332735 2.207142 2.385712 1.094396 0.000000 11 H 2.511081 3.484762 4.185677 2.187465 2.473780 12 H 4.304493 2.187465 2.473780 3.484762 4.185677 13 C 3.315493 2.970579 3.980894 2.535445 3.483636 14 H 4.245015 3.373316 4.444264 2.785068 3.760194 15 H 3.317060 3.965897 4.917380 3.483500 4.314310 16 C 3.869392 2.535445 3.483636 2.970579 3.980894 17 H 4.902821 2.785068 3.760194 3.373316 4.444264 18 H 4.119718 3.483500 4.314310 3.965897 4.917380 19 C 5.268114 1.520661 2.126470 2.419924 3.164152 20 O 5.584973 2.385007 3.096692 2.385007 3.096692 21 O 5.241076 3.596555 4.298081 2.455809 2.788747 22 O 6.239975 2.455809 2.788747 3.596555 4.298081 23 C 4.676195 2.419924 3.164152 1.520661 2.126470 11 12 13 14 15 11 H 0.000000 12 H 4.778576 0.000000 13 C 2.196525 3.501349 0.000000 14 H 2.523743 4.196541 1.096145 0.000000 15 H 2.503032 4.173318 1.094037 1.755491 0.000000 16 C 3.501349 2.196525 1.555846 2.204923 2.197198 17 H 4.196541 2.523743 2.204923 2.352516 2.927737 18 H 4.173318 2.503032 2.197198 2.927737 2.333627 19 C 4.382873 2.865862 3.535365 3.514749 4.610381 20 O 4.069097 4.069097 3.519913 3.118627 4.590707 21 O 3.027928 5.531111 3.556198 2.964941 4.390309 22 O 5.531111 3.027928 4.429696 4.397548 5.453227 23 C 2.865862 4.382873 2.986387 2.634364 3.985660 16 17 18 19 20 16 C 0.000000 17 H 1.096145 0.000000 18 H 1.094037 1.755491 0.000000 19 C 2.986387 2.634364 3.985660 0.000000 20 O 3.519913 3.118627 4.590707 1.392908 0.000000 21 O 4.429696 4.397548 5.453227 3.428091 2.260623 22 O 3.556198 2.964941 4.390309 1.197652 2.260623 23 C 3.535365 3.514749 4.610381 2.301191 1.392908 21 22 23 21 O 0.000000 22 O 4.483521 0.000000 23 C 1.197652 3.428091 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 -0.685093 2.335265 0.669843 2 6 0 -0.038537 1.117286 1.297127 3 6 0 -0.038537 1.117286 -1.297127 4 6 0 -0.685093 2.335265 -0.669843 5 1 0 -1.094108 3.136716 1.278951 6 1 0 -1.094108 3.136716 -1.278951 7 6 0 -0.827382 -0.124109 0.769954 8 1 0 -1.836682 -0.111098 1.192856 9 6 0 -0.827382 -0.124109 -0.769954 10 1 0 -1.836682 -0.111098 -1.192856 11 1 0 -0.064850 1.133391 -2.389288 12 1 0 -0.064850 1.133391 2.389288 13 6 0 1.424956 1.040105 -0.777923 14 1 0 1.914809 0.144054 -1.176258 15 1 0 1.981044 1.898269 -1.166814 16 6 0 1.424956 1.040105 0.777923 17 1 0 1.914809 0.144054 1.176258 18 1 0 1.981044 1.898269 1.166814 19 6 0 -0.183740 -1.448212 1.150596 20 8 0 0.163169 -2.152468 0.000000 21 8 0 0.038236 -1.889184 -2.241760 22 8 0 0.038236 -1.889184 2.241760 23 6 0 -0.183740 -1.448212 -1.150596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701640 0.9074150 0.6735279 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 832.4092129801 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= 5.31D-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) = -612.755784075 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0091 ********************************************************************** 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 -- -19.22048 -19.16120 -19.16120 -10.33626 -10.33624 Alpha occ. eigenvalues -- -10.22814 -10.22793 -10.21944 -10.21941 -10.20136 Alpha occ. eigenvalues -- -10.20082 -10.20064 -10.20052 -1.13839 -1.07384 Alpha occ. eigenvalues -- -1.03469 -0.89382 -0.79618 -0.78110 -0.75875 Alpha occ. eigenvalues -- -0.68893 -0.63774 -0.63496 -0.60878 -0.56758 Alpha occ. eigenvalues -- -0.54157 -0.51267 -0.51212 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46037 -0.43992 -0.43841 -0.42615 -0.42171 Alpha occ. eigenvalues -- -0.40770 -0.40626 -0.40227 -0.37920 -0.37776 Alpha occ. eigenvalues -- -0.33374 -0.33010 -0.32993 -0.32218 -0.30392 Alpha occ. eigenvalues -- -0.27705 -0.26420 Alpha virt. eigenvalues -- -0.03120 -0.00781 0.00128 0.06851 0.09692 Alpha virt. eigenvalues -- 0.10864 0.12222 0.12628 0.14260 0.14452 Alpha virt. eigenvalues -- 0.15685 0.16552 0.17180 0.17868 0.18640 Alpha virt. eigenvalues -- 0.18923 0.20836 0.21275 0.22485 0.24734 Alpha virt. eigenvalues -- 0.25043 0.27227 0.33481 0.33963 0.34179 Alpha virt. eigenvalues -- 0.36546 0.39362 0.41755 0.45276 0.47237 Alpha virt. eigenvalues -- 0.49940 0.52040 0.53937 0.55519 0.57754 Alpha virt. eigenvalues -- 0.58027 0.59491 0.59955 0.61232 0.62188 Alpha virt. eigenvalues -- 0.62474 0.62546 0.63927 0.66096 0.67601 Alpha virt. eigenvalues -- 0.70101 0.70118 0.70218 0.74748 0.75641 Alpha virt. eigenvalues -- 0.77329 0.79160 0.80722 0.81529 0.82996 Alpha virt. eigenvalues -- 0.83149 0.83515 0.84019 0.85494 0.85851 Alpha virt. eigenvalues -- 0.85967 0.87650 0.89136 0.90617 0.94620 Alpha virt. eigenvalues -- 0.94715 0.97304 0.98019 1.00588 1.01371 Alpha virt. eigenvalues -- 1.02119 1.06456 1.07380 1.07656 1.11022 Alpha virt. eigenvalues -- 1.12744 1.17541 1.19626 1.22351 1.24069 Alpha virt. eigenvalues -- 1.28441 1.33071 1.36367 1.39458 1.39562 Alpha virt. eigenvalues -- 1.45509 1.48292 1.52918 1.56827 1.60447 Alpha virt. eigenvalues -- 1.60826 1.62729 1.66304 1.67762 1.68171 Alpha virt. eigenvalues -- 1.70416 1.71824 1.72569 1.72928 1.76185 Alpha virt. eigenvalues -- 1.76446 1.77680 1.78932 1.80583 1.84452 Alpha virt. eigenvalues -- 1.85313 1.86646 1.88099 1.89093 1.89857 Alpha virt. eigenvalues -- 1.95077 1.97353 1.98908 1.99856 2.00315 Alpha virt. eigenvalues -- 2.02199 2.04260 2.05546 2.05666 2.11066 Alpha virt. eigenvalues -- 2.14029 2.16941 2.20920 2.22360 2.24396 Alpha virt. eigenvalues -- 2.26594 2.31774 2.33371 2.34523 2.38626 Alpha virt. eigenvalues -- 2.41873 2.44100 2.44551 2.45637 2.49768 Alpha virt. eigenvalues -- 2.53179 2.58681 2.60781 2.61395 2.64863 Alpha virt. eigenvalues -- 2.65889 2.69552 2.71377 2.73228 2.73626 Alpha virt. eigenvalues -- 2.74181 2.80642 2.81062 2.84843 2.88726 Alpha virt. eigenvalues -- 2.95415 2.98656 3.00485 3.13792 3.22303 Alpha virt. eigenvalues -- 4.04330 4.11535 4.12401 4.23865 4.25441 Alpha virt. eigenvalues -- 4.34732 4.41136 4.43051 4.52482 4.59060 Alpha virt. eigenvalues -- 4.63928 4.87433 4.97911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942559 0.382152 -0.045181 0.662740 0.369355 -0.045072 2 C 0.382152 4.932079 -0.002566 -0.045181 -0.045113 0.005416 3 C -0.045181 -0.002566 4.932079 0.382152 0.005416 -0.045113 4 C 0.662740 -0.045181 0.382152 4.942559 -0.045072 0.369355 5 H 0.369355 -0.045113 0.005416 -0.045072 0.579879 -0.006412 6 H -0.045072 0.005416 -0.045113 0.369355 -0.006412 0.579879 7 C -0.038553 0.342000 -0.036465 -0.027317 0.003103 0.000051 8 H -0.003664 -0.024717 0.002398 0.000369 0.000684 -0.000010 9 C -0.027317 -0.036465 0.342000 -0.038553 0.000051 0.003103 10 H 0.000369 0.002398 -0.024717 -0.003664 -0.000010 0.000684 11 H 0.006237 -0.000121 0.371820 -0.032864 -0.000122 -0.005368 12 H -0.032864 0.371820 -0.000121 0.006237 -0.005368 -0.000122 13 C -0.031626 -0.039957 0.373648 -0.036301 -0.000170 0.003510 14 H 0.000993 0.001189 -0.031886 0.004625 0.000018 -0.000169 15 H 0.001937 0.001426 -0.030677 -0.003988 -0.000011 0.000545 16 C -0.036301 0.373648 -0.039957 -0.031626 0.003510 -0.000170 17 H 0.004625 -0.031886 0.001189 0.000993 -0.000169 0.000018 18 H -0.003988 -0.030677 0.001426 0.001937 0.000545 -0.000011 19 C 0.003907 -0.024667 0.000227 0.000899 -0.000113 0.000012 20 O -0.000119 0.000160 0.000160 -0.000119 0.000000 0.000000 21 O -0.000008 -0.000012 0.002076 0.000079 0.000000 0.000001 22 O 0.000079 0.002076 -0.000012 -0.000008 0.000001 0.000000 23 C 0.000899 0.000227 -0.024667 0.003907 0.000012 -0.000113 7 8 9 10 11 12 1 C -0.038553 -0.003664 -0.027317 0.000369 0.006237 -0.032864 2 C 0.342000 -0.024717 -0.036465 0.002398 -0.000121 0.371820 3 C -0.036465 0.002398 0.342000 -0.024717 0.371820 -0.000121 4 C -0.027317 0.000369 -0.038553 -0.003664 -0.032864 0.006237 5 H 0.003103 0.000684 0.000051 -0.000010 -0.000122 -0.005368 6 H 0.000051 -0.000010 0.003103 0.000684 -0.005368 -0.000122 7 C 5.427709 0.356983 0.242112 -0.028799 0.005691 -0.040432 8 H 0.356983 0.539870 -0.028799 -0.006640 -0.000129 -0.003497 9 C 0.242112 -0.028799 5.427709 0.356983 -0.040432 0.005691 10 H -0.028799 -0.006640 0.356983 0.539870 -0.003497 -0.000129 11 H 0.005691 -0.000129 -0.040432 -0.003497 0.582300 -0.000001 12 H -0.040432 -0.003497 0.005691 -0.000129 -0.000001 0.582300 13 C -0.022891 0.000050 -0.039349 0.004894 -0.037221 0.005095 14 H 0.001811 -0.000015 -0.010561 0.000080 -0.001357 -0.000129 15 H 0.000128 0.000012 0.005473 -0.000150 -0.002652 -0.000138 16 C -0.039349 0.004894 -0.022891 0.000050 0.005095 -0.037221 17 H -0.010561 0.000080 0.001811 -0.000015 -0.000129 -0.001357 18 H 0.005473 -0.000150 0.000128 0.000012 -0.000138 -0.002652 19 C 0.281871 -0.028597 -0.040003 0.003704 -0.000080 -0.002351 20 O -0.091163 0.001874 -0.091163 0.001874 0.000087 0.000087 21 O 0.003335 -0.000036 -0.075084 -0.000881 0.003684 0.000001 22 O -0.075084 -0.000881 0.003335 -0.000036 0.000001 0.003684 23 C -0.040003 0.003704 0.281871 -0.028597 -0.002351 -0.000080 13 14 15 16 17 18 1 C -0.031626 0.000993 0.001937 -0.036301 0.004625 -0.003988 2 C -0.039957 0.001189 0.001426 0.373648 -0.031886 -0.030677 3 C 0.373648 -0.031886 -0.030677 -0.039957 0.001189 0.001426 4 C -0.036301 0.004625 -0.003988 -0.031626 0.000993 0.001937 5 H -0.000170 0.000018 -0.000011 0.003510 -0.000169 0.000545 6 H 0.003510 -0.000169 0.000545 -0.000170 0.000018 -0.000011 7 C -0.022891 0.001811 0.000128 -0.039349 -0.010561 0.005473 8 H 0.000050 -0.000015 0.000012 0.004894 0.000080 -0.000150 9 C -0.039349 -0.010561 0.005473 -0.022891 0.001811 0.000128 10 H 0.004894 0.000080 -0.000150 0.000050 -0.000015 0.000012 11 H -0.037221 -0.001357 -0.002652 0.005095 -0.000129 -0.000138 12 H 0.005095 -0.000129 -0.000138 -0.037221 -0.001357 -0.002652 13 C 5.102500 0.364641 0.371883 0.344813 -0.032615 -0.029356 14 H 0.364641 0.566170 -0.032938 -0.032615 -0.007198 0.003828 15 H 0.371883 -0.032938 0.569844 -0.029356 0.003828 -0.010128 16 C 0.344813 -0.032615 -0.029356 5.102500 0.364641 0.371883 17 H -0.032615 -0.007198 0.003828 0.364641 0.566170 -0.032938 18 H -0.029356 0.003828 -0.010128 0.371883 -0.032938 0.569844 19 C 0.001738 -0.000544 -0.000042 -0.006728 0.009795 0.000106 20 O 0.001002 -0.000534 0.000015 0.001002 -0.000534 0.000015 21 O -0.002610 0.001693 -0.000007 0.000036 -0.000002 -0.000001 22 O 0.000036 -0.000002 -0.000001 -0.002610 0.001693 -0.000007 23 C -0.006728 0.009795 0.000106 0.001738 -0.000544 -0.000042 19 20 21 22 23 1 C 0.003907 -0.000119 -0.000008 0.000079 0.000899 2 C -0.024667 0.000160 -0.000012 0.002076 0.000227 3 C 0.000227 0.000160 0.002076 -0.000012 -0.024667 4 C 0.000899 -0.000119 0.000079 -0.000008 0.003907 5 H -0.000113 0.000000 0.000000 0.000001 0.000012 6 H 0.000012 0.000000 0.000001 0.000000 -0.000113 7 C 0.281871 -0.091163 0.003335 -0.075084 -0.040003 8 H -0.028597 0.001874 -0.000036 -0.000881 0.003704 9 C -0.040003 -0.091163 -0.075084 0.003335 0.281871 10 H 0.003704 0.001874 -0.000881 -0.000036 -0.028597 11 H -0.000080 0.000087 0.003684 0.000001 -0.002351 12 H -0.002351 0.000087 0.000001 0.003684 -0.000080 13 C 0.001738 0.001002 -0.002610 0.000036 -0.006728 14 H -0.000544 -0.000534 0.001693 -0.000002 0.009795 15 H -0.000042 0.000015 -0.000007 -0.000001 0.000106 16 C -0.006728 0.001002 0.000036 -0.002610 0.001738 17 H 0.009795 -0.000534 -0.000002 0.001693 -0.000544 18 H 0.000106 0.000015 -0.000001 -0.000007 -0.000042 19 C 4.385664 0.208932 -0.000013 0.598750 -0.015389 20 O 0.208932 8.336482 -0.064855 -0.064855 0.208932 21 O -0.000013 -0.064855 7.969883 -0.000031 0.598750 22 O 0.598750 -0.064855 -0.000031 7.969883 -0.000013 23 C -0.015389 0.208932 0.598750 -0.000013 4.385664 Mulliken charges: 1 1 C -0.111158 2 C -0.133232 3 C -0.133232 4 C -0.111158 5 H 0.139988 6 H 0.139988 7 C -0.219652 8 H 0.186215 9 C -0.219652 10 H 0.186215 11 H 0.151549 12 H 0.151549 13 C -0.294988 14 H 0.163104 15 H 0.154891 16 C -0.294988 17 H 0.163104 18 H 0.154891 19 C 0.622922 20 O -0.447282 21 O -0.435998 22 O -0.435998 23 C 0.622922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028830 2 C 0.018317 3 C 0.018317 4 C 0.028830 7 C -0.033436 9 C -0.033436 13 C 0.023007 16 C 0.023007 19 C 0.622922 20 O -0.447282 21 O -0.435998 22 O -0.435998 23 C 0.622922 Electronic spatial extent (au): = 1834.1272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3862 Y= 4.5522 Z= 0.0000 Tot= 4.7586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1473 YY= -81.1658 ZZ= -82.5513 XY= 2.0165 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8075 YY= -3.2110 ZZ= -4.5965 XY= 2.0165 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2637 YYY= 9.1093 ZZZ= 0.0000 XYY= -7.5333 XXY= -8.7787 XXZ= 0.0000 XZZ= -3.3418 YZZ= 25.4975 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.7801 YYYY= -1201.9761 ZZZZ= -841.3503 XXXY= 5.7449 XXXZ= 0.0000 YYYX= -5.3856 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.0667 XXZZ= -182.7291 YYZZ= -360.9364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5887 N-N= 8.324092129801D+02 E-N=-3.092090177476D+03 KE= 6.072025077019D+02 Symmetry A' KE= 3.420472763136D+02 Symmetry A" KE= 2.651552313883D+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 0.000011449 0.000017123 0.000929999 2 6 0.000284985 0.000126448 0.000015982 3 6 0.000284985 0.000126448 -0.000015982 4 6 0.000011449 0.000017123 -0.000929999 5 1 0.000006867 0.000003756 0.000027470 6 1 0.000006867 0.000003756 -0.000027470 7 6 -0.000016684 0.000004383 0.000063425 8 1 0.000000645 -0.000004181 0.000008017 9 6 -0.000016684 0.000004383 -0.000063425 10 1 0.000000645 -0.000004181 -0.000008017 11 1 -0.000075568 -0.000069222 0.000078216 12 1 -0.000075568 -0.000069222 -0.000078216 13 6 -0.000149676 -0.000048533 -0.000217497 14 1 -0.000038673 -0.000015415 -0.000056984 15 1 -0.000011231 -0.000006110 -0.000014302 16 6 -0.000149676 -0.000048533 0.000217497 17 1 -0.000038673 -0.000015415 0.000056984 18 1 -0.000011231 -0.000006110 0.000014302 19 6 0.000013459 0.000073930 -0.000081476 20 8 -0.000033477 -0.000098533 0.000000000 21 8 -0.000008835 -0.000032911 -0.000067547 22 8 -0.000008835 -0.000032911 0.000067547 23 6 0.000013459 0.000073930 0.000081476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929999 RMS 0.000177377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795347 RMS 0.000078107 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 --- 0.00333 0.00531 0.00722 0.00782 0.01163 Eigenvalues --- 0.01199 0.01643 0.01865 0.01927 0.02790 Eigenvalues --- 0.03061 0.03476 0.04121 0.04386 0.04438 Eigenvalues --- 0.04897 0.04943 0.05127 0.05146 0.05423 Eigenvalues --- 0.05647 0.06353 0.07550 0.07757 0.07773 Eigenvalues --- 0.07857 0.08257 0.08714 0.09270 0.10513 Eigenvalues --- 0.12064 0.15754 0.15998 0.16006 0.19091 Eigenvalues --- 0.21819 0.23193 0.24016 0.24998 0.24999 Eigenvalues --- 0.25526 0.25560 0.26805 0.27233 0.27994 Eigenvalues --- 0.29135 0.30140 0.30238 0.34112 0.34112 Eigenvalues --- 0.34310 0.34310 0.34350 0.34350 0.34514 Eigenvalues --- 0.34514 0.35212 0.35212 0.43023 0.45488 Eigenvalues --- 0.51394 1.06012 1.06012 RFO step: Lambda=-2.85847343D-06 EMin= 3.32690736D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039879 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 6.05D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86279 0.00009 0.00000 0.00015 0.00015 2.86295 R2 2.53164 -0.00080 0.00000 -0.00157 -0.00157 2.53007 R3 2.05331 -0.00001 0.00000 -0.00003 -0.00003 2.05329 R4 2.95260 -0.00004 0.00000 -0.00004 -0.00004 2.95256 R5 2.06471 0.00008 0.00000 0.00022 0.00022 2.06493 R6 2.93811 0.00019 0.00000 0.00072 0.00072 2.93883 R7 2.86279 0.00009 0.00000 0.00015 0.00015 2.86295 R8 2.95260 -0.00004 0.00000 -0.00004 -0.00004 2.95256 R9 2.06471 0.00008 0.00000 0.00022 0.00022 2.06493 R10 2.93811 0.00019 0.00000 0.00072 0.00072 2.93883 R11 2.05331 -0.00001 0.00000 -0.00003 -0.00003 2.05329 R12 2.06811 0.00000 0.00000 -0.00001 -0.00001 2.06810 R13 2.91000 -0.00014 0.00000 -0.00022 -0.00022 2.90979 R14 2.87363 0.00002 0.00000 0.00006 0.00006 2.87369 R15 2.06811 0.00000 0.00000 -0.00001 -0.00001 2.06810 R16 2.87363 0.00002 0.00000 0.00006 0.00006 2.87369 R17 2.07141 0.00001 0.00000 0.00003 0.00003 2.07144 R18 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06742 R19 2.94012 -0.00030 0.00000 -0.00100 -0.00100 2.93912 R20 2.07141 0.00001 0.00000 0.00003 0.00003 2.07144 R21 2.06743 0.00000 0.00000 -0.00001 -0.00001 2.06742 R22 2.63221 0.00003 0.00000 0.00005 0.00005 2.63227 R23 2.26323 -0.00005 0.00000 -0.00004 -0.00004 2.26319 R24 2.63221 0.00003 0.00000 0.00005 0.00005 2.63227 R25 2.26323 -0.00005 0.00000 -0.00004 -0.00004 2.26319 A1 1.99772 0.00007 0.00000 0.00014 0.00014 1.99786 A2 2.11947 -0.00001 0.00000 0.00010 0.00010 2.11957 A3 2.16588 -0.00006 0.00000 -0.00024 -0.00024 2.16564 A4 1.85834 -0.00002 0.00000 0.00010 0.00010 1.85844 A5 1.97336 0.00007 0.00000 0.00083 0.00083 1.97419 A6 1.87902 -0.00001 0.00000 0.00024 0.00024 1.87926 A7 1.91433 -0.00002 0.00000 -0.00015 -0.00015 1.91418 A8 1.89982 0.00003 0.00000 -0.00039 -0.00039 1.89943 A9 1.93607 -0.00005 0.00000 -0.00063 -0.00063 1.93544 A10 1.85834 -0.00002 0.00000 0.00010 0.00010 1.85844 A11 1.97336 0.00007 0.00000 0.00083 0.00083 1.97419 A12 1.87902 -0.00001 0.00000 0.00024 0.00024 1.87926 A13 1.91433 -0.00002 0.00000 -0.00015 -0.00015 1.91418 A14 1.89982 0.00003 0.00000 -0.00039 -0.00039 1.89943 A15 1.93607 -0.00005 0.00000 -0.00063 -0.00063 1.93544 A16 1.99772 0.00007 0.00000 0.00014 0.00014 1.99786 A17 2.16588 -0.00006 0.00000 -0.00024 -0.00024 2.16564 A18 2.11947 -0.00001 0.00000 0.00010 0.00010 2.11957 A19 1.90265 0.00001 0.00000 0.00010 0.00010 1.90275 A20 1.91495 -0.00003 0.00000 -0.00008 -0.00008 1.91487 A21 1.97541 0.00001 0.00000 -0.00002 -0.00002 1.97539 A22 1.96755 -0.00001 0.00000 -0.00003 -0.00003 1.96751 A23 1.87966 -0.00001 0.00000 0.00002 0.00002 1.87968 A24 1.82380 0.00002 0.00000 0.00001 0.00001 1.82381 A25 1.91495 -0.00003 0.00000 -0.00008 -0.00008 1.91487 A26 1.90265 0.00001 0.00000 0.00010 0.00010 1.90275 A27 1.97541 0.00001 0.00000 -0.00002 -0.00002 1.97539 A28 1.96755 -0.00001 0.00000 -0.00003 -0.00003 1.96751 A29 1.82380 0.00002 0.00000 0.00001 0.00001 1.82381 A30 1.87966 -0.00001 0.00000 0.00002 0.00002 1.87968 A31 1.91758 0.00005 0.00000 0.00045 0.00045 1.91803 A32 1.89737 0.00002 0.00000 0.00020 0.00020 1.89758 A33 1.91128 -0.00003 0.00000 -0.00003 -0.00003 1.91124 A34 1.85969 0.00000 0.00000 0.00003 0.00003 1.85972 A35 1.94271 -0.00001 0.00000 -0.00057 -0.00057 1.94214 A36 1.93421 -0.00002 0.00000 -0.00006 -0.00006 1.93415 A37 1.91128 -0.00003 0.00000 -0.00003 -0.00003 1.91124 A38 1.91758 0.00005 0.00000 0.00045 0.00045 1.91803 A39 1.89737 0.00002 0.00000 0.00020 0.00020 1.89758 A40 1.94271 -0.00001 0.00000 -0.00057 -0.00057 1.94214 A41 1.93421 -0.00002 0.00000 -0.00006 -0.00006 1.93415 A42 1.85969 0.00000 0.00000 0.00003 0.00003 1.85972 A43 1.91654 0.00000 0.00000 0.00006 0.00006 1.91660 A44 2.24864 0.00007 0.00000 0.00024 0.00024 2.24887 A45 2.11796 -0.00007 0.00000 -0.00029 -0.00029 2.11767 A46 1.94408 -0.00004 0.00000 -0.00014 -0.00014 1.94395 A47 1.91654 0.00000 0.00000 0.00006 0.00006 1.91660 A48 2.24864 0.00007 0.00000 0.00024 0.00024 2.24887 A49 2.11796 -0.00007 0.00000 -0.00029 -0.00029 2.11767 D1 -1.02269 -0.00001 0.00000 0.00006 0.00006 -1.02263 D2 -3.12598 -0.00002 0.00000 -0.00032 -0.00032 -3.12630 D3 1.01238 0.00000 0.00000 -0.00023 -0.00023 1.01215 D4 2.13456 -0.00001 0.00000 -0.00007 -0.00007 2.13449 D5 0.03126 -0.00001 0.00000 -0.00044 -0.00044 0.03082 D6 -2.11356 0.00001 0.00000 -0.00036 -0.00036 -2.11391 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12546 0.00000 0.00000 -0.00013 -0.00013 -3.12560 D9 3.12546 0.00000 0.00000 0.00013 0.00013 3.12560 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19167 -0.00003 0.00000 -0.00016 -0.00016 -1.19183 D12 0.97073 -0.00005 0.00000 -0.00019 -0.00019 0.97055 D13 3.00020 -0.00004 0.00000 -0.00024 -0.00024 2.99996 D14 0.94920 0.00004 0.00000 0.00082 0.00082 0.95002 D15 3.11160 0.00001 0.00000 0.00079 0.00079 3.11239 D16 -1.14212 0.00003 0.00000 0.00074 0.00074 -1.14138 D17 3.07039 -0.00002 0.00000 -0.00030 -0.00030 3.07009 D18 -1.05040 -0.00004 0.00000 -0.00033 -0.00033 -1.05072 D19 0.97907 -0.00003 0.00000 -0.00038 -0.00038 0.97869 D20 -0.95965 0.00006 0.00000 0.00032 0.00032 -0.95934 D21 -3.09847 0.00006 0.00000 0.00075 0.00075 -3.09771 D22 1.15584 0.00002 0.00000 0.00035 0.00035 1.15618 D23 1.04812 0.00004 0.00000 0.00036 0.00036 1.04847 D24 -1.09070 0.00004 0.00000 0.00079 0.00079 -1.08991 D25 -3.11958 0.00001 0.00000 0.00039 0.00039 -3.11919 D26 -3.12719 0.00000 0.00000 -0.00048 -0.00048 -3.12767 D27 1.01718 0.00000 0.00000 -0.00004 -0.00004 1.01714 D28 -1.01170 -0.00003 0.00000 -0.00045 -0.00045 -1.01215 D29 1.02269 0.00001 0.00000 -0.00006 -0.00006 1.02263 D30 -2.13456 0.00001 0.00000 0.00007 0.00007 -2.13449 D31 3.12598 0.00002 0.00000 0.00032 0.00032 3.12630 D32 -0.03126 0.00001 0.00000 0.00044 0.00044 -0.03082 D33 -1.01238 0.00000 0.00000 0.00023 0.00023 -1.01215 D34 2.11356 -0.00001 0.00000 0.00036 0.00036 2.11391 D35 -0.97073 0.00005 0.00000 0.00019 0.00019 -0.97055 D36 1.19167 0.00003 0.00000 0.00016 0.00016 1.19183 D37 -3.00020 0.00004 0.00000 0.00024 0.00024 -2.99996 D38 -3.11160 -0.00001 0.00000 -0.00079 -0.00079 -3.11239 D39 -0.94920 -0.00004 0.00000 -0.00082 -0.00082 -0.95002 D40 1.14212 -0.00003 0.00000 -0.00074 -0.00074 1.14138 D41 1.05040 0.00004 0.00000 0.00033 0.00033 1.05072 D42 -3.07039 0.00002 0.00000 0.00030 0.00030 -3.07009 D43 -0.97907 0.00003 0.00000 0.00038 0.00038 -0.97869 D44 3.09847 -0.00006 0.00000 -0.00075 -0.00075 3.09771 D45 -1.15584 -0.00002 0.00000 -0.00035 -0.00035 -1.15618 D46 0.95965 -0.00006 0.00000 -0.00032 -0.00032 0.95934 D47 1.09070 -0.00004 0.00000 -0.00079 -0.00079 1.08991 D48 3.11958 -0.00001 0.00000 -0.00039 -0.00039 3.11919 D49 -1.04812 -0.00004 0.00000 -0.00036 -0.00036 -1.04847 D50 -1.01718 0.00000 0.00000 0.00004 0.00004 -1.01714 D51 1.01170 0.00003 0.00000 0.00045 0.00045 1.01215 D52 3.12719 0.00000 0.00000 0.00048 0.00048 3.12767 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12398 0.00001 0.00000 -0.00005 -0.00005 -2.12403 D55 2.12305 0.00001 0.00000 -0.00006 -0.00006 2.12299 D56 2.12398 -0.00001 0.00000 0.00005 0.00005 2.12403 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.03615 0.00000 0.00000 -0.00002 -0.00002 -2.03617 D59 -2.12305 -0.00001 0.00000 0.00006 0.00006 -2.12299 D60 2.03615 0.00000 0.00000 0.00002 0.00002 2.03617 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.07955 0.00001 0.00000 -0.00018 -0.00018 -2.07973 D63 1.05156 0.00002 0.00000 0.00055 0.00055 1.05211 D64 2.09921 -0.00001 0.00000 -0.00031 -0.00031 2.09891 D65 -1.05287 0.00000 0.00000 0.00042 0.00042 -1.05244 D66 0.00314 -0.00001 0.00000 -0.00028 -0.00028 0.00286 D67 3.13425 0.00000 0.00000 0.00045 0.00045 3.13469 D68 2.07955 -0.00001 0.00000 0.00018 0.00018 2.07973 D69 -1.05156 -0.00002 0.00000 -0.00055 -0.00055 -1.05211 D70 -0.00314 0.00001 0.00000 0.00028 0.00028 -0.00286 D71 -3.13425 0.00000 0.00000 -0.00045 -0.00045 -3.13469 D72 -2.09921 0.00001 0.00000 0.00031 0.00031 -2.09891 D73 1.05287 0.00000 0.00000 -0.00042 -0.00042 1.05244 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.12378 0.00004 0.00000 0.00017 0.00017 2.12394 D76 -2.09307 0.00001 0.00000 -0.00019 -0.00019 -2.09327 D77 -2.12378 -0.00004 0.00000 -0.00017 -0.00017 -2.12394 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06634 -0.00002 0.00000 -0.00036 -0.00036 2.06598 D80 2.09307 -0.00001 0.00000 0.00019 0.00019 2.09327 D81 -2.06634 0.00002 0.00000 0.00036 0.00036 -2.06598 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.00539 0.00001 0.00000 0.00049 0.00049 -0.00490 D84 -3.13742 0.00000 0.00000 -0.00018 -0.00018 -3.13760 D85 0.00539 -0.00001 0.00000 -0.00049 -0.00049 0.00490 D86 3.13742 0.00000 0.00000 0.00018 0.00018 3.13760 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.429167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685462 2.335551 -0.669427 2 6 0 0.038855 1.117616 -1.296942 3 6 0 0.038855 1.117616 1.296942 4 6 0 0.685462 2.335551 0.669427 5 1 0 1.094683 3.137046 -1.278310 6 1 0 1.094683 3.137046 1.278310 7 6 0 0.827449 -0.123962 -0.769897 8 1 0 1.836763 -0.111211 -1.192763 9 6 0 0.827449 -0.123962 0.769897 10 1 0 1.836763 -0.111211 1.192763 11 1 0 0.064536 1.133212 2.389241 12 1 0 0.064536 1.133212 -2.389241 13 6 0 -1.424989 1.039917 0.777658 14 1 0 -1.914802 0.143573 1.175421 15 1 0 -1.981544 1.897801 1.166484 16 6 0 -1.424989 1.039917 -0.777658 17 1 0 -1.914802 0.143573 -1.175421 18 1 0 -1.981544 1.897801 -1.166484 19 6 0 0.183433 -1.447912 -1.150563 20 8 0 -0.163379 -2.152322 0.000000 21 8 0 -0.038393 -1.889220 2.241597 22 8 0 -0.038393 -1.889220 -2.241597 23 6 0 0.183433 -1.447912 1.150563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515005 0.000000 3 C 2.401681 2.593885 0.000000 4 C 1.338854 2.401681 1.515005 0.000000 5 H 1.086552 2.278863 3.438720 2.145585 0.000000 6 H 2.145585 3.438720 2.278863 1.086552 2.556620 7 C 2.465656 1.562426 2.536774 2.853247 3.311204 8 H 2.754273 2.180217 3.307737 3.283275 3.333043 9 C 2.853247 2.536774 1.562426 2.465656 3.860148 10 H 3.283275 3.307737 2.180217 2.754273 4.148260 11 H 3.344640 3.686306 1.092712 2.188362 4.304357 12 H 2.188362 1.092712 3.686306 3.344640 2.512116 13 C 2.868227 2.540245 1.555163 2.478787 3.869587 14 H 3.869057 3.298198 2.186390 3.438338 4.902925 15 H 3.267279 3.280117 2.169728 2.748019 4.120185 16 C 2.478787 1.555163 2.540245 2.868227 3.316225 17 H 3.438338 2.186390 3.298198 3.869057 4.245994 18 H 2.748019 2.169728 3.280117 3.267279 3.318344 19 C 3.846832 2.573765 3.548679 4.228356 4.676381 20 O 4.616240 3.523558 3.523558 4.616240 5.585178 21 O 5.181382 4.644168 3.152683 4.565564 6.239949 22 O 4.565564 3.152683 4.644168 5.181382 5.241673 23 C 4.228356 3.548679 2.573765 3.846832 5.267983 6 7 8 9 10 6 H 0.000000 7 C 3.860148 0.000000 8 H 4.148260 1.094392 0.000000 9 C 3.311204 1.539794 2.207014 0.000000 10 H 3.333043 2.207014 2.385526 1.094392 0.000000 11 H 2.512116 3.484634 4.185705 2.187418 2.474053 12 H 4.304357 2.187418 2.474053 3.484634 4.185705 13 C 3.316225 2.970357 3.980789 2.535380 3.483738 14 H 4.245994 3.372800 4.443810 2.784953 3.760247 15 H 3.318344 3.965796 4.917483 3.483568 4.314660 16 C 3.869587 2.535380 3.483738 2.970357 3.980789 17 H 4.902925 2.784953 3.760247 3.372800 4.443810 18 H 4.120185 3.483568 4.314660 3.965796 4.917483 19 C 5.267983 1.520693 2.126512 2.419869 3.164087 20 O 5.585178 2.385105 3.096673 2.385105 3.096673 21 O 5.241673 3.596514 4.297948 2.455956 2.788831 22 O 6.239949 2.455956 2.788831 3.596514 4.297948 23 C 4.676381 2.419869 3.164087 1.520693 2.126512 11 12 13 14 15 11 H 0.000000 12 H 4.778482 0.000000 13 C 2.196494 3.500948 0.000000 14 H 2.523989 4.195709 1.096158 0.000000 15 H 2.503233 4.173035 1.094031 1.755519 0.000000 16 C 3.500948 2.196494 1.555317 2.204057 2.196681 17 H 4.195709 2.523989 2.204057 2.350842 2.926822 18 H 4.173035 2.503233 2.196681 2.926822 2.332968 19 C 4.382528 2.865425 3.534735 3.513633 4.609732 20 O 4.068802 4.068802 3.519489 3.117729 4.590197 21 O 3.027786 5.530854 3.556066 2.964775 4.390129 22 O 5.530854 3.027786 4.429266 4.396495 5.452740 23 C 2.865425 4.382528 2.985862 2.633635 3.985119 16 17 18 19 20 16 C 0.000000 17 H 1.096158 0.000000 18 H 1.094031 1.755519 0.000000 19 C 2.985862 2.633635 3.985119 0.000000 20 O 3.519489 3.117729 4.590197 1.392935 0.000000 21 O 4.429266 4.396495 5.452740 3.427930 2.260442 22 O 3.556066 2.964775 4.390129 1.197628 2.260442 23 C 3.534735 3.513633 4.609732 2.301126 1.392935 21 22 23 21 O 0.000000 22 O 4.483193 0.000000 23 C 1.197628 3.427930 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 -0.684930 2.335607 0.669427 2 6 0 -0.038598 1.117527 1.296942 3 6 0 -0.038598 1.117527 -1.296942 4 6 0 -0.684930 2.335607 -0.669427 5 1 0 -1.093971 3.137194 1.278310 6 1 0 -1.093971 3.137194 -1.278310 7 6 0 -0.827472 -0.123874 0.769897 8 1 0 -1.836783 -0.110896 1.192763 9 6 0 -0.827472 -0.123874 -0.769897 10 1 0 -1.836783 -0.110896 -1.192763 11 1 0 -0.064275 1.133128 -2.389241 12 1 0 -0.064275 1.133128 2.389241 13 6 0 1.425228 1.039497 -0.777658 14 1 0 1.914839 0.143043 -1.175421 15 1 0 1.981977 1.897256 -1.166484 16 6 0 1.425228 1.039497 0.777658 17 1 0 1.914839 0.143043 1.175421 18 1 0 1.981977 1.897256 1.166484 19 6 0 -0.183754 -1.447969 1.150563 20 8 0 0.162899 -2.152458 0.000000 21 8 0 0.037972 -1.889327 -2.241597 22 8 0 0.037972 -1.889327 2.241597 23 6 0 -0.183754 -1.447969 -1.150563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703211 0.9073517 0.6735779 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 832.4284172752 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= 5.30D-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 0.000085 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) = -612.755785387 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 -0.000039851 -0.000034359 -0.000028563 2 6 0.000073559 0.000022914 -0.000080922 3 6 0.000073559 0.000022914 0.000080922 4 6 -0.000039851 -0.000034359 0.000028563 5 1 0.000001439 -0.000000560 -0.000015992 6 1 0.000001439 -0.000000560 0.000015992 7 6 -0.000037540 0.000013638 0.000015303 8 1 0.000001493 -0.000009448 -0.000002799 9 6 -0.000037540 0.000013638 -0.000015303 10 1 0.000001493 -0.000009448 0.000002799 11 1 -0.000014789 -0.000002213 -0.000002240 12 1 -0.000014789 -0.000002213 0.000002240 13 6 -0.000046581 0.000006282 -0.000054378 14 1 0.000018409 0.000008224 0.000022664 15 1 0.000010815 -0.000000733 0.000025082 16 6 -0.000046581 0.000006282 0.000054378 17 1 0.000018409 0.000008224 -0.000022664 18 1 0.000010815 -0.000000733 -0.000025082 19 6 0.000068788 -0.000026076 -0.000053451 20 8 -0.000031458 0.000016349 0.000000000 21 8 -0.000020013 0.000014157 -0.000002253 22 8 -0.000020013 0.000014157 0.000002253 23 6 0.000068788 -0.000026076 0.000053451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080922 RMS 0.000031769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055199 RMS 0.000012422 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= -1.31D-06 DEPred=-1.43D-06 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-03 DXNew= 5.0454D-01 1.3947D-02 Trust test= 9.18D-01 RLast= 4.65D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00333 0.00531 0.00745 0.00782 0.01160 Eigenvalues --- 0.01206 0.01643 0.01864 0.01929 0.02772 Eigenvalues --- 0.03062 0.03475 0.04121 0.04332 0.04388 Eigenvalues --- 0.04897 0.04945 0.05095 0.05124 0.05442 Eigenvalues --- 0.05646 0.06400 0.07550 0.07757 0.07857 Eigenvalues --- 0.08074 0.08199 0.08942 0.09244 0.10515 Eigenvalues --- 0.12058 0.15753 0.16006 0.16088 0.19093 Eigenvalues --- 0.21820 0.23192 0.24003 0.24809 0.24999 Eigenvalues --- 0.25526 0.25590 0.26659 0.26999 0.27993 Eigenvalues --- 0.29135 0.30198 0.30227 0.34112 0.34118 Eigenvalues --- 0.34310 0.34310 0.34350 0.34351 0.34514 Eigenvalues --- 0.34522 0.35212 0.35227 0.42981 0.45488 Eigenvalues --- 0.53517 1.05980 1.06012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.11764356D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91723 0.08277 Iteration 1 RMS(Cart)= 0.00028554 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 7.18D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86295 -0.00004 -0.00001 -0.00008 -0.00009 2.86286 R2 2.53007 0.00006 0.00013 -0.00020 -0.00007 2.52999 R3 2.05329 0.00001 0.00000 0.00002 0.00002 2.05331 R4 2.95256 0.00001 0.00000 0.00001 0.00001 2.95257 R5 2.06493 0.00000 -0.00002 0.00004 0.00002 2.06494 R6 2.93883 0.00003 -0.00006 0.00024 0.00018 2.93901 R7 2.86295 -0.00004 -0.00001 -0.00008 -0.00009 2.86286 R8 2.95256 0.00001 0.00000 0.00001 0.00001 2.95257 R9 2.06493 0.00000 -0.00002 0.00004 0.00002 2.06494 R10 2.93883 0.00003 -0.00006 0.00024 0.00018 2.93901 R11 2.05329 0.00001 0.00000 0.00002 0.00002 2.05331 R12 2.06810 0.00000 0.00000 0.00000 0.00000 2.06811 R13 2.90979 0.00004 0.00002 0.00002 0.00004 2.90983 R14 2.87369 -0.00001 0.00000 -0.00001 -0.00001 2.87368 R15 2.06810 0.00000 0.00000 0.00000 0.00000 2.06811 R16 2.87369 -0.00001 0.00000 -0.00001 -0.00001 2.87368 R17 2.07144 -0.00001 0.00000 -0.00001 -0.00002 2.07142 R18 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 R19 2.93912 0.00003 0.00008 -0.00009 -0.00001 2.93911 R20 2.07144 -0.00001 0.00000 -0.00001 -0.00002 2.07142 R21 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 R22 2.63227 0.00003 0.00000 0.00007 0.00007 2.63233 R23 2.26319 0.00000 0.00000 -0.00001 -0.00001 2.26318 R24 2.63227 0.00003 0.00000 0.00007 0.00007 2.63233 R25 2.26319 0.00000 0.00000 -0.00001 -0.00001 2.26318 A1 1.99786 0.00001 -0.00001 0.00013 0.00012 1.99798 A2 2.11957 -0.00002 -0.00001 -0.00011 -0.00012 2.11945 A3 2.16564 0.00001 0.00002 -0.00002 0.00000 2.16564 A4 1.85844 0.00000 -0.00001 -0.00001 -0.00002 1.85842 A5 1.97419 0.00001 -0.00007 0.00031 0.00024 1.97443 A6 1.87926 -0.00002 -0.00002 -0.00016 -0.00018 1.87908 A7 1.91418 0.00001 0.00001 0.00009 0.00011 1.91429 A8 1.89943 0.00000 0.00003 -0.00010 -0.00007 1.89936 A9 1.93544 0.00000 0.00005 -0.00015 -0.00009 1.93535 A10 1.85844 0.00000 -0.00001 -0.00001 -0.00002 1.85842 A11 1.97419 0.00001 -0.00007 0.00031 0.00024 1.97443 A12 1.87926 -0.00002 -0.00002 -0.00016 -0.00018 1.87908 A13 1.91418 0.00001 0.00001 0.00009 0.00011 1.91429 A14 1.89943 0.00000 0.00003 -0.00010 -0.00007 1.89936 A15 1.93544 0.00000 0.00005 -0.00015 -0.00009 1.93535 A16 1.99786 0.00001 -0.00001 0.00013 0.00012 1.99798 A17 2.16564 0.00001 0.00002 -0.00002 0.00000 2.16564 A18 2.11957 -0.00002 -0.00001 -0.00011 -0.00012 2.11945 A19 1.90275 0.00000 -0.00001 0.00000 0.00000 1.90274 A20 1.91487 0.00000 0.00001 0.00007 0.00007 1.91494 A21 1.97539 0.00000 0.00000 0.00003 0.00003 1.97542 A22 1.96751 0.00000 0.00000 -0.00002 -0.00001 1.96750 A23 1.87968 -0.00001 0.00000 -0.00012 -0.00013 1.87956 A24 1.82381 0.00001 0.00000 0.00003 0.00003 1.82384 A25 1.91487 0.00000 0.00001 0.00007 0.00007 1.91494 A26 1.90275 0.00000 -0.00001 0.00000 0.00000 1.90274 A27 1.97539 0.00000 0.00000 0.00003 0.00003 1.97542 A28 1.96751 0.00000 0.00000 -0.00002 -0.00001 1.96750 A29 1.82381 0.00001 0.00000 0.00003 0.00003 1.82384 A30 1.87968 -0.00001 0.00000 -0.00012 -0.00013 1.87956 A31 1.91803 -0.00002 -0.00004 -0.00013 -0.00016 1.91786 A32 1.89758 -0.00002 -0.00002 -0.00014 -0.00015 1.89742 A33 1.91124 0.00000 0.00000 0.00006 0.00006 1.91131 A34 1.85972 0.00000 0.00000 -0.00004 -0.00005 1.85968 A35 1.94214 0.00001 0.00005 0.00007 0.00011 1.94225 A36 1.93415 0.00002 0.00001 0.00017 0.00018 1.93432 A37 1.91124 0.00000 0.00000 0.00006 0.00006 1.91131 A38 1.91803 -0.00002 -0.00004 -0.00013 -0.00016 1.91786 A39 1.89758 -0.00002 -0.00002 -0.00014 -0.00015 1.89742 A40 1.94214 0.00001 0.00005 0.00007 0.00011 1.94225 A41 1.93415 0.00002 0.00001 0.00017 0.00018 1.93432 A42 1.85972 0.00000 0.00000 -0.00004 -0.00005 1.85968 A43 1.91660 -0.00002 0.00000 -0.00007 -0.00007 1.91652 A44 2.24887 0.00001 -0.00002 0.00007 0.00005 2.24892 A45 2.11767 0.00001 0.00002 -0.00002 0.00001 2.11768 A46 1.94395 0.00002 0.00001 0.00006 0.00007 1.94402 A47 1.91660 -0.00002 0.00000 -0.00007 -0.00007 1.91652 A48 2.24887 0.00001 -0.00002 0.00007 0.00005 2.24892 A49 2.11767 0.00001 0.00002 -0.00002 0.00001 2.11768 D1 -1.02263 0.00001 0.00000 0.00016 0.00015 -1.02248 D2 -3.12630 0.00000 0.00003 -0.00014 -0.00011 -3.12641 D3 1.01215 0.00000 0.00002 -0.00004 -0.00002 1.01213 D4 2.13449 0.00001 0.00001 0.00004 0.00004 2.13453 D5 0.03082 -0.00001 0.00004 -0.00026 -0.00022 0.03060 D6 -2.11391 0.00000 0.00003 -0.00016 -0.00013 -2.11405 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12560 0.00000 0.00001 -0.00012 -0.00011 -3.12571 D9 3.12560 0.00000 -0.00001 0.00012 0.00011 3.12571 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19183 -0.00001 0.00001 -0.00022 -0.00020 -1.19203 D12 0.97055 -0.00001 0.00002 -0.00019 -0.00017 0.97037 D13 2.99996 0.00000 0.00002 -0.00008 -0.00006 2.99989 D14 0.95002 0.00000 -0.00007 0.00021 0.00014 0.95016 D15 3.11239 0.00000 -0.00007 0.00024 0.00017 3.11256 D16 -1.14138 0.00001 -0.00006 0.00034 0.00028 -1.14110 D17 3.07009 0.00001 0.00002 0.00003 0.00005 3.07014 D18 -1.05072 0.00001 0.00003 0.00005 0.00008 -1.05064 D19 0.97869 0.00002 0.00003 0.00016 0.00019 0.97888 D20 -0.95934 0.00000 -0.00003 0.00009 0.00007 -0.95927 D21 -3.09771 -0.00001 -0.00006 0.00005 -0.00001 -3.09772 D22 1.15618 0.00001 -0.00003 0.00025 0.00023 1.15641 D23 1.04847 -0.00001 -0.00003 -0.00006 -0.00009 1.04839 D24 -1.08991 -0.00002 -0.00007 -0.00010 -0.00016 -1.09007 D25 -3.11919 0.00000 -0.00003 0.00010 0.00007 -3.11912 D26 -3.12767 0.00000 0.00004 -0.00010 -0.00006 -3.12773 D27 1.01714 -0.00001 0.00000 -0.00014 -0.00013 1.01700 D28 -1.01215 0.00001 0.00004 0.00007 0.00010 -1.01205 D29 1.02263 -0.00001 0.00000 -0.00016 -0.00015 1.02248 D30 -2.13449 -0.00001 -0.00001 -0.00004 -0.00004 -2.13453 D31 3.12630 0.00000 -0.00003 0.00014 0.00011 3.12641 D32 -0.03082 0.00001 -0.00004 0.00026 0.00022 -0.03060 D33 -1.01215 0.00000 -0.00002 0.00004 0.00002 -1.01213 D34 2.11391 0.00000 -0.00003 0.00016 0.00013 2.11405 D35 -0.97055 0.00001 -0.00002 0.00019 0.00017 -0.97037 D36 1.19183 0.00001 -0.00001 0.00022 0.00020 1.19203 D37 -2.99996 0.00000 -0.00002 0.00008 0.00006 -2.99989 D38 -3.11239 0.00000 0.00007 -0.00024 -0.00017 -3.11256 D39 -0.95002 0.00000 0.00007 -0.00021 -0.00014 -0.95016 D40 1.14138 -0.00001 0.00006 -0.00034 -0.00028 1.14110 D41 1.05072 -0.00001 -0.00003 -0.00005 -0.00008 1.05064 D42 -3.07009 -0.00001 -0.00002 -0.00003 -0.00005 -3.07014 D43 -0.97869 -0.00002 -0.00003 -0.00016 -0.00019 -0.97888 D44 3.09771 0.00001 0.00006 -0.00005 0.00001 3.09772 D45 -1.15618 -0.00001 0.00003 -0.00025 -0.00023 -1.15641 D46 0.95934 0.00000 0.00003 -0.00009 -0.00007 0.95927 D47 1.08991 0.00002 0.00007 0.00010 0.00016 1.09007 D48 3.11919 0.00000 0.00003 -0.00010 -0.00007 3.11912 D49 -1.04847 0.00001 0.00003 0.00006 0.00009 -1.04839 D50 -1.01714 0.00001 0.00000 0.00014 0.00013 -1.01700 D51 1.01215 -0.00001 -0.00004 -0.00007 -0.00010 1.01205 D52 3.12767 0.00000 -0.00004 0.00010 0.00006 3.12773 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12403 0.00000 0.00000 -0.00004 -0.00004 -2.12407 D55 2.12299 0.00000 0.00001 0.00009 0.00010 2.12308 D56 2.12403 0.00000 0.00000 0.00004 0.00004 2.12407 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.03617 0.00001 0.00000 0.00013 0.00014 -2.03603 D59 -2.12299 0.00000 -0.00001 -0.00009 -0.00010 -2.12308 D60 2.03617 -0.00001 0.00000 -0.00013 -0.00014 2.03603 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.07973 0.00000 0.00001 0.00063 0.00065 -2.07908 D63 1.05211 -0.00002 -0.00005 -0.00172 -0.00176 1.05034 D64 2.09891 0.00001 0.00003 0.00070 0.00072 2.09963 D65 -1.05244 -0.00001 -0.00004 -0.00166 -0.00169 -1.05413 D66 0.00286 0.00001 0.00002 0.00075 0.00078 0.00363 D67 3.13469 -0.00001 -0.00004 -0.00160 -0.00163 3.13306 D68 2.07973 0.00000 -0.00001 -0.00063 -0.00065 2.07908 D69 -1.05211 0.00002 0.00005 0.00172 0.00176 -1.05034 D70 -0.00286 -0.00001 -0.00002 -0.00075 -0.00078 -0.00363 D71 -3.13469 0.00001 0.00004 0.00160 0.00163 -3.13306 D72 -2.09891 -0.00001 -0.00003 -0.00070 -0.00072 -2.09963 D73 1.05244 0.00001 0.00004 0.00166 0.00169 1.05413 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.12394 -0.00001 -0.00001 -0.00008 -0.00009 2.12386 D76 -2.09327 0.00001 0.00002 0.00002 0.00004 -2.09323 D77 -2.12394 0.00001 0.00001 0.00008 0.00009 -2.12386 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.06598 0.00002 0.00003 0.00010 0.00013 2.06610 D80 2.09327 -0.00001 -0.00002 -0.00002 -0.00004 2.09323 D81 -2.06598 -0.00002 -0.00003 -0.00010 -0.00013 -2.06610 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -0.00490 -0.00002 -0.00004 -0.00130 -0.00134 -0.00624 D84 -3.13760 0.00000 0.00002 0.00085 0.00086 -3.13674 D85 0.00490 0.00002 0.00004 0.00130 0.00134 0.00624 D86 3.13760 0.00000 -0.00002 -0.00085 -0.00086 3.13674 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001663 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.731421D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5552 -DE/DX = 0.0 ! ! R7 R(3,4) 1.515 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5552 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5398 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5207 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,23) 1.5207 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0962 -DE/DX = 0.0 ! ! R18 R(13,15) 1.094 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5553 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(16,18) 1.094 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3929 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,23) 1.3929 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.469 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4424 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0822 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.4807 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1126 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.674 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.6745 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8292 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8927 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.4807 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1126 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.674 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.6745 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8292 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8927 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.469 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0822 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4424 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0194 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.714 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.1816 -DE/DX = 0.0 ! ! A22 A(8,7,9) 112.7303 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.698 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.4967 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.714 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.0194 -DE/DX = 0.0 ! ! A27 A(3,9,23) 113.1816 -DE/DX = 0.0 ! ! A28 A(7,9,10) 112.7303 -DE/DX = 0.0 ! ! A29 A(7,9,23) 104.4967 -DE/DX = 0.0 ! ! A30 A(10,9,23) 107.698 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.8949 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.7232 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.5063 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5543 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.2765 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8184 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.5063 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.8949 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.7232 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.2765 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5543 -DE/DX = 0.0 ! ! A43 A(7,19,20) 109.813 -DE/DX = 0.0 ! ! A44 A(7,19,22) 128.851 -DE/DX = 0.0 ! ! A45 A(20,19,22) 121.3337 -DE/DX = 0.0 ! ! A46 A(19,20,23) 111.3799 -DE/DX = 0.0 ! ! A47 A(9,23,20) 109.813 -DE/DX = 0.0 ! ! A48 A(9,23,21) 128.851 -DE/DX = 0.0 ! ! A49 A(20,23,21) 121.3337 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.5925 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.1237 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.9921 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2971 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.7659 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.1183 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0836 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0836 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.2867 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.6081 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.8849 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 54.4322 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.327 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.3963 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 175.9031 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.2021 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.0747 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.9659 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.486 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.2443 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.0732 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.447 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.7167 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -179.2023 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 58.2776 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.9921 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.5925 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.2971 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.1237 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.7659 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.9921 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.1183 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.6081 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.2867 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -171.8849 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.327 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -54.4322 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 65.3963 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.2021 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -175.9031 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -56.0747 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.486 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.2443 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.9659 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.447 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7167 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.0732 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -58.2776 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.9921 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 179.2023 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.6981 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 121.6382 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.6981 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -116.6637 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.6382 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 116.6637 -DE/DX = 0.0 ! ! D61 D(19,7,9,23) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,19,20) -119.1597 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 60.2812 -DE/DX = 0.0 ! ! D64 D(8,7,19,20) 120.2585 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -60.3006 -DE/DX = 0.0 ! ! D66 D(9,7,19,20) 0.1636 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 179.6046 -DE/DX = 0.0 ! ! D68 D(3,9,23,20) 119.1597 -DE/DX = 0.0 ! ! D69 D(3,9,23,21) -60.2812 -DE/DX = 0.0 ! ! D70 D(7,9,23,20) -0.1636 -DE/DX = 0.0 ! ! D71 D(7,9,23,21) -179.6046 -DE/DX = 0.0 ! ! D72 D(10,9,23,20) -120.2585 -DE/DX = 0.0 ! ! D73 D(10,9,23,21) 60.3006 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 121.6931 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.9353 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -121.6931 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.3717 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.9353 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.3717 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D83 D(7,19,20,23) -0.281 -DE/DX = 0.0 ! ! D84 D(22,19,20,23) -179.7713 -DE/DX = 0.0 ! ! D85 D(19,20,23,9) 0.281 -DE/DX = 0.0 ! ! D86 D(19,20,23,21) 179.7713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685462 2.335551 -0.669427 2 6 0 0.038855 1.117616 -1.296942 3 6 0 0.038855 1.117616 1.296942 4 6 0 0.685462 2.335551 0.669427 5 1 0 1.094683 3.137046 -1.278310 6 1 0 1.094683 3.137046 1.278310 7 6 0 0.827449 -0.123962 -0.769897 8 1 0 1.836763 -0.111211 -1.192763 9 6 0 0.827449 -0.123962 0.769897 10 1 0 1.836763 -0.111211 1.192763 11 1 0 0.064536 1.133212 2.389241 12 1 0 0.064536 1.133212 -2.389241 13 6 0 -1.424989 1.039917 0.777658 14 1 0 -1.914802 0.143573 1.175421 15 1 0 -1.981544 1.897801 1.166484 16 6 0 -1.424989 1.039917 -0.777658 17 1 0 -1.914802 0.143573 -1.175421 18 1 0 -1.981544 1.897801 -1.166484 19 6 0 0.183433 -1.447912 -1.150563 20 8 0 -0.163379 -2.152322 0.000000 21 8 0 -0.038393 -1.889220 2.241597 22 8 0 -0.038393 -1.889220 -2.241597 23 6 0 0.183433 -1.447912 1.150563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515005 0.000000 3 C 2.401681 2.593885 0.000000 4 C 1.338854 2.401681 1.515005 0.000000 5 H 1.086552 2.278863 3.438720 2.145585 0.000000 6 H 2.145585 3.438720 2.278863 1.086552 2.556620 7 C 2.465656 1.562426 2.536774 2.853247 3.311204 8 H 2.754273 2.180217 3.307737 3.283275 3.333043 9 C 2.853247 2.536774 1.562426 2.465656 3.860148 10 H 3.283275 3.307737 2.180217 2.754273 4.148260 11 H 3.344640 3.686306 1.092712 2.188362 4.304357 12 H 2.188362 1.092712 3.686306 3.344640 2.512116 13 C 2.868227 2.540245 1.555163 2.478787 3.869587 14 H 3.869057 3.298198 2.186390 3.438338 4.902925 15 H 3.267279 3.280117 2.169728 2.748019 4.120185 16 C 2.478787 1.555163 2.540245 2.868227 3.316225 17 H 3.438338 2.186390 3.298198 3.869057 4.245994 18 H 2.748019 2.169728 3.280117 3.267279 3.318344 19 C 3.846832 2.573765 3.548679 4.228356 4.676381 20 O 4.616240 3.523558 3.523558 4.616240 5.585178 21 O 5.181382 4.644168 3.152683 4.565564 6.239949 22 O 4.565564 3.152683 4.644168 5.181382 5.241673 23 C 4.228356 3.548679 2.573765 3.846832 5.267983 6 7 8 9 10 6 H 0.000000 7 C 3.860148 0.000000 8 H 4.148260 1.094392 0.000000 9 C 3.311204 1.539794 2.207014 0.000000 10 H 3.333043 2.207014 2.385526 1.094392 0.000000 11 H 2.512116 3.484634 4.185705 2.187418 2.474053 12 H 4.304357 2.187418 2.474053 3.484634 4.185705 13 C 3.316225 2.970357 3.980789 2.535380 3.483738 14 H 4.245994 3.372800 4.443810 2.784953 3.760247 15 H 3.318344 3.965796 4.917483 3.483568 4.314660 16 C 3.869587 2.535380 3.483738 2.970357 3.980789 17 H 4.902925 2.784953 3.760247 3.372800 4.443810 18 H 4.120185 3.483568 4.314660 3.965796 4.917483 19 C 5.267983 1.520693 2.126512 2.419869 3.164087 20 O 5.585178 2.385105 3.096673 2.385105 3.096673 21 O 5.241673 3.596514 4.297948 2.455956 2.788831 22 O 6.239949 2.455956 2.788831 3.596514 4.297948 23 C 4.676381 2.419869 3.164087 1.520693 2.126512 11 12 13 14 15 11 H 0.000000 12 H 4.778482 0.000000 13 C 2.196494 3.500948 0.000000 14 H 2.523989 4.195709 1.096158 0.000000 15 H 2.503233 4.173035 1.094031 1.755519 0.000000 16 C 3.500948 2.196494 1.555317 2.204057 2.196681 17 H 4.195709 2.523989 2.204057 2.350842 2.926822 18 H 4.173035 2.503233 2.196681 2.926822 2.332968 19 C 4.382528 2.865425 3.534735 3.513633 4.609732 20 O 4.068802 4.068802 3.519489 3.117729 4.590197 21 O 3.027786 5.530854 3.556066 2.964775 4.390129 22 O 5.530854 3.027786 4.429266 4.396495 5.452740 23 C 2.865425 4.382528 2.985862 2.633635 3.985119 16 17 18 19 20 16 C 0.000000 17 H 1.096158 0.000000 18 H 1.094031 1.755519 0.000000 19 C 2.985862 2.633635 3.985119 0.000000 20 O 3.519489 3.117729 4.590197 1.392935 0.000000 21 O 4.429266 4.396495 5.452740 3.427930 2.260442 22 O 3.556066 2.964775 4.390129 1.197628 2.260442 23 C 3.534735 3.513633 4.609732 2.301126 1.392935 21 22 23 21 O 0.000000 22 O 4.483193 0.000000 23 C 1.197628 3.427930 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 -0.684930 2.335607 0.669427 2 6 0 -0.038598 1.117527 1.296942 3 6 0 -0.038598 1.117527 -1.296942 4 6 0 -0.684930 2.335607 -0.669427 5 1 0 -1.093971 3.137194 1.278310 6 1 0 -1.093971 3.137194 -1.278310 7 6 0 -0.827472 -0.123874 0.769897 8 1 0 -1.836783 -0.110896 1.192763 9 6 0 -0.827472 -0.123874 -0.769897 10 1 0 -1.836783 -0.110896 -1.192763 11 1 0 -0.064275 1.133128 -2.389241 12 1 0 -0.064275 1.133128 2.389241 13 6 0 1.425228 1.039497 -0.777658 14 1 0 1.914839 0.143043 -1.175421 15 1 0 1.981977 1.897256 -1.166484 16 6 0 1.425228 1.039497 0.777658 17 1 0 1.914839 0.143043 1.175421 18 1 0 1.981977 1.897256 1.166484 19 6 0 -0.183754 -1.447969 1.150563 20 8 0 0.162899 -2.152458 0.000000 21 8 0 0.037972 -1.889327 -2.241597 22 8 0 0.037972 -1.889327 2.241597 23 6 0 -0.183754 -1.447969 -1.150563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703211 0.9073517 0.6735779 ********************************************************************** 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 -- -19.22045 -19.16119 -19.16118 -10.33625 -10.33623 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21948 -10.21945 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20046 -1.13838 -1.07384 Alpha occ. eigenvalues -- -1.03466 -0.89386 -0.79623 -0.78103 -0.75891 Alpha occ. eigenvalues -- -0.68886 -0.63768 -0.63505 -0.60872 -0.56760 Alpha occ. eigenvalues -- -0.54156 -0.51264 -0.51216 -0.48319 -0.46839 Alpha occ. eigenvalues -- -0.46036 -0.43990 -0.43849 -0.42619 -0.42170 Alpha occ. eigenvalues -- -0.40776 -0.40618 -0.40228 -0.37927 -0.37770 Alpha occ. eigenvalues -- -0.33375 -0.33008 -0.32989 -0.32215 -0.30394 Alpha occ. eigenvalues -- -0.27703 -0.26437 Alpha virt. eigenvalues -- -0.03116 -0.00783 0.00139 0.06852 0.09687 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14255 0.14454 Alpha virt. eigenvalues -- 0.15695 0.16544 0.17182 0.17865 0.18641 Alpha virt. eigenvalues -- 0.18917 0.20842 0.21270 0.22499 0.24734 Alpha virt. eigenvalues -- 0.25037 0.27226 0.33491 0.33963 0.34174 Alpha virt. eigenvalues -- 0.36546 0.39369 0.41768 0.45281 0.47233 Alpha virt. eigenvalues -- 0.49939 0.52030 0.53935 0.55500 0.57754 Alpha virt. eigenvalues -- 0.58036 0.59495 0.59961 0.61230 0.62185 Alpha virt. eigenvalues -- 0.62475 0.62549 0.63937 0.66102 0.67601 Alpha virt. eigenvalues -- 0.70110 0.70120 0.70215 0.74755 0.75653 Alpha virt. eigenvalues -- 0.77334 0.79172 0.80722 0.81537 0.82989 Alpha virt. eigenvalues -- 0.83152 0.83517 0.84014 0.85493 0.85846 Alpha virt. eigenvalues -- 0.85970 0.87643 0.89152 0.90609 0.94619 Alpha virt. eigenvalues -- 0.94735 0.97310 0.98025 1.00595 1.01373 Alpha virt. eigenvalues -- 1.02122 1.06458 1.07396 1.07654 1.11047 Alpha virt. eigenvalues -- 1.12721 1.17551 1.19636 1.22352 1.24055 Alpha virt. eigenvalues -- 1.28449 1.33085 1.36364 1.39467 1.39557 Alpha virt. eigenvalues -- 1.45515 1.48294 1.52909 1.56846 1.60436 Alpha virt. eigenvalues -- 1.60809 1.62709 1.66307 1.67768 1.68148 Alpha virt. eigenvalues -- 1.70416 1.71799 1.72572 1.72917 1.76190 Alpha virt. eigenvalues -- 1.76451 1.77688 1.78929 1.80600 1.84451 Alpha virt. eigenvalues -- 1.85317 1.86654 1.88111 1.89114 1.89881 Alpha virt. eigenvalues -- 1.95071 1.97362 1.98930 1.99850 2.00292 Alpha virt. eigenvalues -- 2.02226 2.04299 2.05558 2.05650 2.11061 Alpha virt. eigenvalues -- 2.14020 2.16967 2.20945 2.22366 2.24398 Alpha virt. eigenvalues -- 2.26597 2.31770 2.33410 2.34514 2.38653 Alpha virt. eigenvalues -- 2.41860 2.44124 2.44566 2.45632 2.49754 Alpha virt. eigenvalues -- 2.53186 2.58689 2.60773 2.61410 2.64845 Alpha virt. eigenvalues -- 2.65894 2.69563 2.71384 2.73218 2.73643 Alpha virt. eigenvalues -- 2.74194 2.80630 2.81075 2.84861 2.88760 Alpha virt. eigenvalues -- 2.95463 2.98662 3.00503 3.13799 3.22300 Alpha virt. eigenvalues -- 4.04338 4.11545 4.12409 4.23886 4.25442 Alpha virt. eigenvalues -- 4.34748 4.41112 4.43045 4.52477 4.59073 Alpha virt. eigenvalues -- 4.63946 4.87449 4.97925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941956 0.382183 -0.045191 0.663002 0.369385 -0.045129 2 C 0.382183 4.932251 -0.002641 -0.045191 -0.045109 0.005427 3 C -0.045191 -0.002641 4.932251 0.382183 0.005427 -0.045109 4 C 0.663002 -0.045191 0.382183 4.941956 -0.045129 0.369385 5 H 0.369385 -0.045109 0.005427 -0.045129 0.579938 -0.006437 6 H -0.045129 0.005427 -0.045109 0.369385 -0.006437 0.579938 7 C -0.038504 0.341975 -0.036452 -0.027338 0.003102 0.000050 8 H -0.003664 -0.024723 0.002398 0.000372 0.000684 -0.000010 9 C -0.027338 -0.036452 0.341975 -0.038504 0.000050 0.003102 10 H 0.000372 0.002398 -0.024723 -0.003664 -0.000010 0.000684 11 H 0.006240 -0.000119 0.371793 -0.032820 -0.000122 -0.005361 12 H -0.032820 0.371793 -0.000119 0.006240 -0.005361 -0.000122 13 C -0.031606 -0.039988 0.373597 -0.036215 -0.000171 0.003506 14 H 0.000992 0.001196 -0.031840 0.004611 0.000018 -0.000169 15 H 0.001937 0.001431 -0.030645 -0.003985 -0.000011 0.000542 16 C -0.036215 0.373597 -0.039988 -0.031606 0.003506 -0.000171 17 H 0.004611 -0.031840 0.001196 0.000992 -0.000169 0.000018 18 H -0.003985 -0.030645 0.001431 0.001937 0.000542 -0.000011 19 C 0.003903 -0.024664 0.000226 0.000899 -0.000113 0.000012 20 O -0.000119 0.000163 0.000163 -0.000119 0.000000 0.000000 21 O -0.000008 -0.000012 0.002070 0.000078 0.000000 0.000001 22 O 0.000078 0.002070 -0.000012 -0.000008 0.000001 0.000000 23 C 0.000899 0.000226 -0.024664 0.003903 0.000012 -0.000113 7 8 9 10 11 12 1 C -0.038504 -0.003664 -0.027338 0.000372 0.006240 -0.032820 2 C 0.341975 -0.024723 -0.036452 0.002398 -0.000119 0.371793 3 C -0.036452 0.002398 0.341975 -0.024723 0.371793 -0.000119 4 C -0.027338 0.000372 -0.038504 -0.003664 -0.032820 0.006240 5 H 0.003102 0.000684 0.000050 -0.000010 -0.000122 -0.005361 6 H 0.000050 -0.000010 0.003102 0.000684 -0.005361 -0.000122 7 C 5.427701 0.357006 0.242057 -0.028816 0.005694 -0.040450 8 H 0.357006 0.539868 -0.028816 -0.006644 -0.000129 -0.003496 9 C 0.242057 -0.028816 5.427701 0.357006 -0.040450 0.005694 10 H -0.028816 -0.006644 0.357006 0.539868 -0.003496 -0.000129 11 H 0.005694 -0.000129 -0.040450 -0.003496 0.582298 -0.000001 12 H -0.040450 -0.003496 0.005694 -0.000129 -0.000001 0.582298 13 C -0.022902 0.000050 -0.039341 0.004894 -0.037234 0.005097 14 H 0.001812 -0.000015 -0.010561 0.000081 -0.001352 -0.000129 15 H 0.000128 0.000012 0.005468 -0.000150 -0.002651 -0.000138 16 C -0.039341 0.004894 -0.022902 0.000050 0.005097 -0.037234 17 H -0.010561 0.000081 0.001812 -0.000015 -0.000129 -0.001352 18 H 0.005468 -0.000150 0.000128 0.000012 -0.000138 -0.002651 19 C 0.281861 -0.028598 -0.039994 0.003706 -0.000080 -0.002350 20 O -0.091149 0.001872 -0.091149 0.001872 0.000087 0.000087 21 O 0.003334 -0.000036 -0.075050 -0.000883 0.003687 0.000001 22 O -0.075050 -0.000883 0.003334 -0.000036 0.000001 0.003687 23 C -0.039994 0.003706 0.281861 -0.028598 -0.002350 -0.000080 13 14 15 16 17 18 1 C -0.031606 0.000992 0.001937 -0.036215 0.004611 -0.003985 2 C -0.039988 0.001196 0.001431 0.373597 -0.031840 -0.030645 3 C 0.373597 -0.031840 -0.030645 -0.039988 0.001196 0.001431 4 C -0.036215 0.004611 -0.003985 -0.031606 0.000992 0.001937 5 H -0.000171 0.000018 -0.000011 0.003506 -0.000169 0.000542 6 H 0.003506 -0.000169 0.000542 -0.000171 0.000018 -0.000011 7 C -0.022902 0.001812 0.000128 -0.039341 -0.010561 0.005468 8 H 0.000050 -0.000015 0.000012 0.004894 0.000081 -0.000150 9 C -0.039341 -0.010561 0.005468 -0.022902 0.001812 0.000128 10 H 0.004894 0.000081 -0.000150 0.000050 -0.000015 0.000012 11 H -0.037234 -0.001352 -0.002651 0.005097 -0.000129 -0.000138 12 H 0.005097 -0.000129 -0.000138 -0.037234 -0.001352 -0.002651 13 C 5.102632 0.364695 0.371890 0.344777 -0.032688 -0.029391 14 H 0.364695 0.566155 -0.032934 -0.032688 -0.007232 0.003837 15 H 0.371890 -0.032934 0.569862 -0.029391 0.003837 -0.010151 16 C 0.344777 -0.032688 -0.029391 5.102632 0.364695 0.371890 17 H -0.032688 -0.007232 0.003837 0.364695 0.566155 -0.032934 18 H -0.029391 0.003837 -0.010151 0.371890 -0.032934 0.569862 19 C 0.001738 -0.000545 -0.000042 -0.006734 0.009807 0.000107 20 O 0.001000 -0.000534 0.000015 0.001000 -0.000534 0.000015 21 O -0.002610 0.001689 -0.000007 0.000036 -0.000002 -0.000001 22 O 0.000036 -0.000002 -0.000001 -0.002610 0.001689 -0.000007 23 C -0.006734 0.009807 0.000107 0.001738 -0.000545 -0.000042 19 20 21 22 23 1 C 0.003903 -0.000119 -0.000008 0.000078 0.000899 2 C -0.024664 0.000163 -0.000012 0.002070 0.000226 3 C 0.000226 0.000163 0.002070 -0.000012 -0.024664 4 C 0.000899 -0.000119 0.000078 -0.000008 0.003903 5 H -0.000113 0.000000 0.000000 0.000001 0.000012 6 H 0.000012 0.000000 0.000001 0.000000 -0.000113 7 C 0.281861 -0.091149 0.003334 -0.075050 -0.039994 8 H -0.028598 0.001872 -0.000036 -0.000883 0.003706 9 C -0.039994 -0.091149 -0.075050 0.003334 0.281861 10 H 0.003706 0.001872 -0.000883 -0.000036 -0.028598 11 H -0.000080 0.000087 0.003687 0.000001 -0.002350 12 H -0.002350 0.000087 0.000001 0.003687 -0.000080 13 C 0.001738 0.001000 -0.002610 0.000036 -0.006734 14 H -0.000545 -0.000534 0.001689 -0.000002 0.009807 15 H -0.000042 0.000015 -0.000007 -0.000001 0.000107 16 C -0.006734 0.001000 0.000036 -0.002610 0.001738 17 H 0.009807 -0.000534 -0.000002 0.001689 -0.000545 18 H 0.000107 0.000015 -0.000001 -0.000007 -0.000042 19 C 4.385669 0.208932 -0.000012 0.598809 -0.015406 20 O 0.208932 8.336539 -0.064905 -0.064905 0.208932 21 O -0.000012 -0.064905 7.969837 -0.000031 0.598809 22 O 0.598809 -0.064905 -0.000031 7.969837 -0.000012 23 C -0.015406 0.208932 0.598809 -0.000012 4.385669 Mulliken charges: 1 1 C -0.110980 2 C -0.133325 3 C -0.133325 4 C -0.110980 5 H 0.139969 6 H 0.139969 7 C -0.219632 8 H 0.186224 9 C -0.219632 10 H 0.186224 11 H 0.151538 12 H 0.151538 13 C -0.295033 14 H 0.163109 15 H 0.154877 16 C -0.295033 17 H 0.163109 18 H 0.154877 19 C 0.622869 20 O -0.447265 21 O -0.435984 22 O -0.435984 23 C 0.622869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028989 2 C 0.018213 3 C 0.018213 4 C 0.028989 7 C -0.033408 9 C -0.033408 13 C 0.022953 16 C 0.022953 19 C 0.622869 20 O -0.447265 21 O -0.435984 22 O -0.435984 23 C 0.622869 Electronic spatial extent (au): = 1834.0579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3853 Y= 4.5540 Z= 0.0000 Tot= 4.7600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1410 YY= -81.1672 ZZ= -82.5567 XY= 2.0112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8140 YY= -3.2122 ZZ= -4.6018 XY= 2.0112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2633 YYY= 9.1401 ZZZ= 0.0000 XYY= -7.5348 XXY= -8.7732 XXZ= 0.0000 XZZ= -3.3377 YZZ= 25.4827 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.8022 YYYY= -1201.9301 ZZZZ= -841.1761 XXXY= 5.7472 XXXZ= 0.0000 YYYX= -5.4236 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -248.0637 XXZZ= -182.7247 YYZZ= -360.9455 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5906 N-N= 8.324284172752D+02 E-N=-3.092130184156D+03 KE= 6.072044396585D+02 Symmetry A' KE= 3.420493895084D+02 Symmetry A" KE= 2.651550501501D+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,0.6854615904,2.3355510672,-0.6694267957|C,0.0388547215,1.1176 16412,-1.2969422522|C,0.0388547215,1.1176164129,1.2969422514|C,0.68546 15904,2.3355510677,0.6694267941|H,1.0946832614,3.1370462349,-1.2783101 193|H,1.0946832614,3.1370462358,1.2783101172|C,0.8274492196,-0.1239622 206,-0.7698968333|H,1.8367630084,-0.1112113063,-1.192763066|C,0.827449 2196,-0.1239622201,0.7698968334|H,1.8367630084,-0.1112113055,1.1927630 661|H,0.0645357976,1.1332115632,2.3892409362|H,0.0645357976,1.13321156 16,-2.3892409369|C,-1.4249887605,1.0399169122,0.7776583722|H,-1.914801 8006,0.1435734104,1.1754207627|H,-1.9815439741,1.8978005849,1.16648402 42|C,-1.4249887605,1.0399169116,-0.7776583729|H,-1.9148018006,0.143573 4096,-1.1754207628|H,-1.9815439741,1.8978005841,-1.1664840255|C,0.1834 327668,-1.4479123243,-1.1505629365|O,-0.1633788748,-2.1523224054,0.000 0000007|O,-0.0383929711,-1.889220452,2.2415965933|O,-0.0383929711,-1.8 892204535,-2.241596592|C,0.1834327668,-1.4479123235,1.1505629375||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=-612.7557854|RMSD=7.402e-009|RMSF=3 .177e-005|Dipole=0.5454166,1.7915449,0.|Quadrupole=5.8088348,-2.387535 9,-3.4212989,-1.4970918,0.,0.|PG=CS [SG(O1),X(C10H10O2)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 08:12:12 2014.