Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3148. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product _optd.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; -------------------- JS_endo_product_optd -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.90239 -0.65996 1.46073 C 1.04007 -1.2937 0.0924 C 1.03992 1.2936 0.09266 C 0.90222 0.65956 1.46085 H 1.00868 2.3722 0.13165 H 1.00895 -2.37231 0.13118 C 2.35895 0.78064 -0.54472 H 2.44698 1.16411 -1.55483 H 3.19569 1.15827 0.02722 C 2.35897 -0.78044 -0.54499 H 2.44692 -1.16358 -1.55525 H 3.19579 -1.15822 0.02673 H 0.8156 -1.2616 2.3425 H 0.81532 1.261 2.34274 C -1.45779 -1.15055 -0.19116 C -0.11859 -0.76744 -0.79323 C -0.11852 0.76738 -0.79328 C -1.45799 1.15067 -0.19193 O -2.1685 0.00009 0.09126 O -1.88672 2.23514 0.04183 O -1.88713 -2.23501 0.04153 H -0.04666 -1.18999 -1.78652 H -0.04622 1.18985 -1.78657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,4) 1.3195 estimate D2E/DX2 ! ! R3 R(1,13) 1.071 estimate D2E/DX2 ! ! R4 R(2,6) 1.0798 estimate D2E/DX2 ! ! R5 R(2,10) 1.5522 estimate D2E/DX2 ! ! R6 R(2,16) 1.5504 estimate D2E/DX2 ! ! R7 R(3,4) 1.5142 estimate D2E/DX2 ! ! R8 R(3,5) 1.0798 estimate D2E/DX2 ! ! R9 R(3,7) 1.5522 estimate D2E/DX2 ! ! R10 R(3,17) 1.5504 estimate D2E/DX2 ! ! R11 R(4,14) 1.071 estimate D2E/DX2 ! ! R12 R(7,8) 1.084 estimate D2E/DX2 ! ! R13 R(7,9) 1.0816 estimate D2E/DX2 ! ! R14 R(7,10) 1.5611 estimate D2E/DX2 ! ! R15 R(10,11) 1.084 estimate D2E/DX2 ! ! R16 R(10,12) 1.0816 estimate D2E/DX2 ! ! R17 R(15,16) 1.5175 estimate D2E/DX2 ! ! R18 R(15,19) 1.3816 estimate D2E/DX2 ! ! R19 R(15,21) 1.1893 estimate D2E/DX2 ! ! R20 R(16,17) 1.5348 estimate D2E/DX2 ! ! R21 R(16,22) 1.0818 estimate D2E/DX2 ! ! R22 R(17,18) 1.5175 estimate D2E/DX2 ! ! R23 R(17,23) 1.0818 estimate D2E/DX2 ! ! R24 R(18,19) 1.3816 estimate D2E/DX2 ! ! R25 R(18,20) 1.1893 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.7472 estimate D2E/DX2 ! ! A2 A(2,1,13) 121.0811 estimate D2E/DX2 ! ! A3 A(4,1,13) 124.1715 estimate D2E/DX2 ! ! A4 A(1,2,6) 112.52 estimate D2E/DX2 ! ! A5 A(1,2,10) 108.0559 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.829 estimate D2E/DX2 ! ! A7 A(6,2,10) 111.6883 estimate D2E/DX2 ! ! A8 A(6,2,16) 109.7578 estimate D2E/DX2 ! ! A9 A(10,2,16) 106.7503 estimate D2E/DX2 ! ! A10 A(4,3,5) 112.5207 estimate D2E/DX2 ! ! A11 A(4,3,7) 108.0556 estimate D2E/DX2 ! ! A12 A(4,3,17) 107.833 estimate D2E/DX2 ! ! A13 A(5,3,7) 111.6875 estimate D2E/DX2 ! ! A14 A(5,3,17) 109.758 estimate D2E/DX2 ! ! A15 A(7,3,17) 106.7466 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.7477 estimate D2E/DX2 ! ! A17 A(1,4,14) 124.1713 estimate D2E/DX2 ! ! A18 A(3,4,14) 121.0809 estimate D2E/DX2 ! ! A19 A(3,7,8) 109.557 estimate D2E/DX2 ! ! A20 A(3,7,9) 108.959 estimate D2E/DX2 ! ! A21 A(3,7,10) 109.303 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.8423 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.7065 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.4398 estimate D2E/DX2 ! ! A25 A(2,10,7) 109.3045 estimate D2E/DX2 ! ! A26 A(2,10,11) 109.5579 estimate D2E/DX2 ! ! A27 A(2,10,12) 108.957 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.7076 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.4384 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.8423 estimate D2E/DX2 ! ! A31 A(16,15,19) 108.9546 estimate D2E/DX2 ! ! A32 A(16,15,21) 128.7854 estimate D2E/DX2 ! ! A33 A(19,15,21) 122.2557 estimate D2E/DX2 ! ! A34 A(2,16,15) 110.3158 estimate D2E/DX2 ! ! A35 A(2,16,17) 109.8413 estimate D2E/DX2 ! ! A36 A(2,16,22) 110.012 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.6265 estimate D2E/DX2 ! ! A38 A(15,16,22) 108.9263 estimate D2E/DX2 ! ! A39 A(17,16,22) 112.9889 estimate D2E/DX2 ! ! A40 A(3,17,16) 109.8416 estimate D2E/DX2 ! ! A41 A(3,17,18) 110.326 estimate D2E/DX2 ! ! A42 A(3,17,23) 110.01 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.6276 estimate D2E/DX2 ! ! A44 A(16,17,23) 112.989 estimate D2E/DX2 ! ! A45 A(18,17,23) 108.9171 estimate D2E/DX2 ! ! A46 A(17,18,19) 108.9544 estimate D2E/DX2 ! ! A47 A(17,18,20) 128.7848 estimate D2E/DX2 ! ! A48 A(19,18,20) 122.2548 estimate D2E/DX2 ! ! A49 A(15,19,18) 112.7756 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -178.4364 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 57.7872 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -57.254 estimate D2E/DX2 ! ! D4 D(13,1,2,6) 1.676 estimate D2E/DX2 ! ! D5 D(13,1,2,10) -122.1003 estimate D2E/DX2 ! ! D6 D(13,1,2,16) 122.8584 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0084 estimate D2E/DX2 ! ! D8 D(2,1,4,14) -179.8805 estimate D2E/DX2 ! ! D9 D(13,1,4,3) 179.8752 estimate D2E/DX2 ! ! D10 D(13,1,4,14) 0.0032 estimate D2E/DX2 ! ! D11 D(1,2,10,7) -54.4937 estimate D2E/DX2 ! ! D12 D(1,2,10,11) -175.9632 estimate D2E/DX2 ! ! D13 D(1,2,10,12) 66.2728 estimate D2E/DX2 ! ! D14 D(6,2,10,7) -178.7703 estimate D2E/DX2 ! ! D15 D(6,2,10,11) 59.7602 estimate D2E/DX2 ! ! D16 D(6,2,10,12) -58.0039 estimate D2E/DX2 ! ! D17 D(16,2,10,7) 61.2548 estimate D2E/DX2 ! ! D18 D(16,2,10,11) -60.2146 estimate D2E/DX2 ! ! D19 D(16,2,10,12) -177.9787 estimate D2E/DX2 ! ! D20 D(1,2,16,15) -60.5149 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 54.3103 estimate D2E/DX2 ! ! D22 D(1,2,16,22) 179.2911 estimate D2E/DX2 ! ! D23 D(6,2,16,15) 62.3745 estimate D2E/DX2 ! ! D24 D(6,2,16,17) 177.1997 estimate D2E/DX2 ! ! D25 D(6,2,16,22) -57.8195 estimate D2E/DX2 ! ! D26 D(10,2,16,15) -176.4152 estimate D2E/DX2 ! ! D27 D(10,2,16,17) -61.59 estimate D2E/DX2 ! ! D28 D(10,2,16,22) 63.3907 estimate D2E/DX2 ! ! D29 D(5,3,4,1) 178.4458 estimate D2E/DX2 ! ! D30 D(5,3,4,14) -1.6778 estimate D2E/DX2 ! ! D31 D(7,3,4,1) -57.7787 estimate D2E/DX2 ! ! D32 D(7,3,4,14) 122.0977 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 57.26 estimate D2E/DX2 ! ! D34 D(17,3,4,14) -122.8636 estimate D2E/DX2 ! ! D35 D(4,3,7,8) 175.9711 estimate D2E/DX2 ! ! D36 D(4,3,7,9) -66.2641 estimate D2E/DX2 ! ! D37 D(4,3,7,10) 54.5044 estimate D2E/DX2 ! ! D38 D(5,3,7,8) -59.7522 estimate D2E/DX2 ! ! D39 D(5,3,7,9) 58.0125 estimate D2E/DX2 ! ! D40 D(5,3,7,10) 178.7811 estimate D2E/DX2 ! ! D41 D(17,3,7,8) 60.2201 estimate D2E/DX2 ! ! D42 D(17,3,7,9) 177.9848 estimate D2E/DX2 ! ! D43 D(17,3,7,10) -61.2467 estimate D2E/DX2 ! ! D44 D(4,3,17,16) -54.2865 estimate D2E/DX2 ! ! D45 D(4,3,17,18) 60.5459 estimate D2E/DX2 ! ! D46 D(4,3,17,23) -179.2662 estimate D2E/DX2 ! ! D47 D(5,3,17,16) -177.1793 estimate D2E/DX2 ! ! D48 D(5,3,17,18) -62.3469 estimate D2E/DX2 ! ! D49 D(5,3,17,23) 57.841 estimate D2E/DX2 ! ! D50 D(7,3,17,16) 61.6135 estimate D2E/DX2 ! ! D51 D(7,3,17,18) 176.4459 estimate D2E/DX2 ! ! D52 D(7,3,17,23) -63.3661 estimate D2E/DX2 ! ! D53 D(3,7,10,2) -0.0086 estimate D2E/DX2 ! ! D54 D(3,7,10,11) 120.7627 estimate D2E/DX2 ! ! D55 D(3,7,10,12) -119.868 estimate D2E/DX2 ! ! D56 D(8,7,10,2) -120.7772 estimate D2E/DX2 ! ! D57 D(8,7,10,11) -0.0059 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 119.3634 estimate D2E/DX2 ! ! D59 D(9,7,10,2) 119.8532 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -119.3755 estimate D2E/DX2 ! ! D61 D(9,7,10,12) -0.0062 estimate D2E/DX2 ! ! D62 D(19,15,16,2) 119.5611 estimate D2E/DX2 ! ! D63 D(19,15,16,17) 1.4831 estimate D2E/DX2 ! ! D64 D(19,15,16,22) -119.5938 estimate D2E/DX2 ! ! D65 D(21,15,16,2) -59.6862 estimate D2E/DX2 ! ! D66 D(21,15,16,17) -177.7642 estimate D2E/DX2 ! ! D67 D(21,15,16,22) 61.1589 estimate D2E/DX2 ! ! D68 D(16,15,19,18) -2.5588 estimate D2E/DX2 ! ! D69 D(21,15,19,18) 176.7474 estimate D2E/DX2 ! ! D70 D(2,16,17,3) -0.017 estimate D2E/DX2 ! ! D71 D(2,16,17,18) -118.4305 estimate D2E/DX2 ! ! D72 D(2,16,17,23) 123.2301 estimate D2E/DX2 ! ! D73 D(15,16,17,3) 118.3839 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -0.0296 estimate D2E/DX2 ! ! D75 D(15,16,17,23) -118.369 estimate D2E/DX2 ! ! D76 D(22,16,17,3) -123.2664 estimate D2E/DX2 ! ! D77 D(22,16,17,18) 118.32 estimate D2E/DX2 ! ! D78 D(22,16,17,23) -0.0193 estimate D2E/DX2 ! ! D79 D(3,17,18,19) -119.5164 estimate D2E/DX2 ! ! D80 D(3,17,18,20) 59.5874 estimate D2E/DX2 ! ! D81 D(16,17,18,19) -1.4325 estimate D2E/DX2 ! ! D82 D(16,17,18,20) 177.6712 estimate D2E/DX2 ! ! D83 D(23,17,18,19) 119.6404 estimate D2E/DX2 ! ! D84 D(23,17,18,20) -61.2558 estimate D2E/DX2 ! ! D85 D(17,18,19,15) 2.5386 estimate D2E/DX2 ! ! D86 D(20,18,19,15) -176.6353 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 0.902390 -0.659962 1.460732 2 6 0 1.040067 -1.293699 0.092403 3 6 0 1.039924 1.293596 0.092663 4 6 0 0.902215 0.659557 1.460854 5 1 0 1.008675 2.372196 0.131646 6 1 0 1.008948 -2.372310 0.131177 7 6 0 2.358949 0.780639 -0.544716 8 1 0 2.446984 1.164114 -1.554834 9 1 0 3.195688 1.158269 0.027220 10 6 0 2.358973 -0.780440 -0.544990 11 1 0 2.446915 -1.163576 -1.555245 12 1 0 3.195792 -1.158220 0.026728 13 1 0 0.815603 -1.261597 2.342497 14 1 0 0.815317 1.261002 2.342737 15 6 0 -1.457790 -1.150552 -0.191155 16 6 0 -0.118585 -0.767444 -0.793227 17 6 0 -0.118516 0.767377 -0.793278 18 6 0 -1.457993 1.150673 -0.191926 19 8 0 -2.168503 0.000093 0.091264 20 8 0 -1.886723 2.235142 0.041831 21 8 0 -1.887128 -2.235011 0.041532 22 1 0 -0.046664 -1.189992 -1.786521 23 1 0 -0.046222 1.189853 -1.786572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514233 0.000000 3 C 2.388915 2.587295 0.000000 4 C 1.319519 2.388906 1.514238 0.000000 5 H 3.312363 3.666239 1.079757 2.170544 0.000000 6 H 2.170531 1.079756 3.666239 3.312348 4.744506 7 C 2.866830 2.539340 1.552161 2.481742 2.194028 8 H 3.847943 3.276225 2.170445 3.425677 2.524363 9 H 3.258855 3.265440 2.160999 2.750280 2.503507 10 C 2.481747 1.552165 2.539314 2.866905 3.495748 11 H 3.425683 2.170460 3.276113 3.847956 4.173226 12 H 2.750331 2.160976 3.265504 3.259068 4.154314 13 H 1.070984 2.261490 3.411903 2.115568 4.257886 14 H 2.115565 3.411893 2.261491 1.070983 2.482149 15 C 2.922304 2.517973 3.506136 3.402242 4.312471 16 C 2.476747 1.550406 2.524843 2.856439 3.461711 17 C 2.856590 2.524833 1.550413 2.476818 2.168291 18 C 3.403099 3.506580 2.518136 2.922920 2.771510 19 O 3.426587 3.459598 3.459358 3.426365 3.965219 20 O 4.263104 4.584907 3.074794 3.503465 2.900031 21 O 3.503758 3.075244 4.584901 4.263031 5.442440 22 H 3.424367 2.173038 3.298517 3.855729 4.181183 23 H 3.855731 3.298272 2.173016 3.424401 2.488032 6 7 8 9 10 6 H 0.000000 7 C 3.495772 0.000000 8 H 4.173353 1.084039 0.000000 9 H 4.154230 1.081595 1.750282 0.000000 10 C 2.194042 1.561079 2.192902 2.187718 0.000000 11 H 2.524442 2.192916 2.327690 2.907889 1.084040 12 H 2.503440 2.187699 2.907798 2.316489 1.081594 13 H 2.482137 3.858581 4.871824 4.108657 3.309242 14 H 4.257869 3.309219 4.226439 3.322400 3.858669 15 C 2.771532 4.292086 4.739679 5.199346 3.850956 16 C 2.168282 2.931978 3.300471 3.919937 2.489997 17 C 3.461709 2.489938 2.705394 3.436562 2.931780 18 C 4.312958 3.851030 4.136006 4.658844 4.292212 19 O 3.965613 4.638054 5.036596 5.488171 4.638113 20 O 5.442564 4.526074 4.741040 5.195264 5.240613 21 O 2.900714 5.240897 5.734716 6.111430 4.526495 22 H 2.487922 3.348498 3.437117 4.395092 2.737923 23 H 4.180927 2.737610 2.504085 3.714945 3.347916 11 12 13 14 15 11 H 0.000000 12 H 1.750281 0.000000 13 H 4.226485 3.322465 0.000000 14 H 4.871853 4.108916 2.522599 0.000000 15 C 4.136137 4.658686 3.405883 4.171716 0.000000 16 C 2.705436 3.436587 3.309027 3.849810 1.517476 17 C 3.300092 3.919818 3.849987 3.309124 2.415504 18 C 4.739482 5.199665 4.172719 3.406557 2.301225 19 O 5.036586 5.488307 3.945225 3.944896 1.381614 20 O 5.734314 6.111227 4.982250 3.680236 3.420700 21 O 4.741476 5.195746 3.680588 4.982054 1.189338 22 H 2.504421 3.715158 4.218699 4.878643 2.130264 23 H 3.436258 4.394560 4.878684 4.218827 3.164708 16 17 18 19 20 16 C 0.000000 17 C 1.534821 0.000000 18 C 2.415523 1.517478 0.000000 19 O 2.360848 2.360844 1.381613 0.000000 20 O 3.583177 2.445056 1.189338 2.253284 0.000000 21 O 2.445060 3.583187 3.420748 2.253294 4.470153 22 H 1.081828 2.196130 3.164379 3.073203 4.296537 23 H 2.196129 1.081825 2.130147 3.073414 2.796986 21 22 23 21 O 0.000000 22 H 2.796632 0.000000 23 H 4.296579 2.379845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902390 -0.659962 1.460732 2 6 0 1.040067 -1.293699 0.092403 3 6 0 1.039924 1.293596 0.092663 4 6 0 0.902215 0.659557 1.460854 5 1 0 1.008674 2.372196 0.131646 6 1 0 1.008948 -2.372310 0.131177 7 6 0 2.358949 0.780640 -0.544716 8 1 0 2.446984 1.164115 -1.554834 9 1 0 3.195688 1.158270 0.027220 10 6 0 2.358973 -0.780439 -0.544990 11 1 0 2.446915 -1.163575 -1.555245 12 1 0 3.195792 -1.158219 0.026728 13 1 0 0.815603 -1.261597 2.342497 14 1 0 0.815317 1.261002 2.342737 15 6 0 -1.457790 -1.150552 -0.191155 16 6 0 -0.118585 -0.767444 -0.793227 17 6 0 -0.118516 0.767377 -0.793278 18 6 0 -1.457993 1.150673 -0.191926 19 8 0 -2.168503 0.000092 0.091264 20 8 0 -1.886724 2.235142 0.041831 21 8 0 -1.887128 -2.235011 0.041532 22 1 0 -0.046664 -1.189992 -1.786521 23 1 0 -0.046222 1.189853 -1.786572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929875 0.9164458 0.6754895 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 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 836.2165460419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -612.755597744 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0085 ********************************************************************** 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 -- -19.21689 -19.15832 -19.15831 -10.33276 -10.33274 Alpha occ. eigenvalues -- -10.22390 -10.22370 -10.21523 -10.21520 -10.20038 Alpha occ. eigenvalues -- -10.20020 -10.19511 -10.19413 -1.14125 -1.07636 Alpha occ. eigenvalues -- -1.03745 -0.89735 -0.79607 -0.78394 -0.76319 Alpha occ. eigenvalues -- -0.69175 -0.63932 -0.63489 -0.61079 -0.57389 Alpha occ. eigenvalues -- -0.54525 -0.51497 -0.50638 -0.48263 -0.46994 Alpha occ. eigenvalues -- -0.46536 -0.43967 -0.43901 -0.43426 -0.42279 Alpha occ. eigenvalues -- -0.41059 -0.40714 -0.39691 -0.37749 -0.37374 Alpha occ. eigenvalues -- -0.34102 -0.33510 -0.32878 -0.31685 -0.30133 Alpha occ. eigenvalues -- -0.27488 -0.26938 Alpha virt. eigenvalues -- -0.02341 -0.00011 0.00317 0.06778 0.10001 Alpha virt. eigenvalues -- 0.11263 0.12621 0.13212 0.14887 0.15422 Alpha virt. eigenvalues -- 0.15498 0.16604 0.17032 0.18192 0.18998 Alpha virt. eigenvalues -- 0.19501 0.20902 0.21597 0.22763 0.25044 Alpha virt. eigenvalues -- 0.26908 0.27548 0.32184 0.32283 0.34740 Alpha virt. eigenvalues -- 0.38473 0.40897 0.41340 0.43979 0.47417 Alpha virt. eigenvalues -- 0.49073 0.51702 0.54428 0.55053 0.56429 Alpha virt. eigenvalues -- 0.57780 0.59597 0.59860 0.61146 0.61824 Alpha virt. eigenvalues -- 0.62090 0.65825 0.65926 0.66362 0.67739 Alpha virt. eigenvalues -- 0.68845 0.71425 0.72337 0.72980 0.77579 Alpha virt. eigenvalues -- 0.78692 0.79982 0.81463 0.82119 0.83796 Alpha virt. eigenvalues -- 0.83950 0.84211 0.84987 0.86450 0.86888 Alpha virt. eigenvalues -- 0.87434 0.87965 0.91016 0.92623 0.94332 Alpha virt. eigenvalues -- 0.94443 0.96979 0.97127 0.99255 0.99604 Alpha virt. eigenvalues -- 1.01511 1.04182 1.05460 1.09205 1.09964 Alpha virt. eigenvalues -- 1.16067 1.19070 1.20575 1.23677 1.24282 Alpha virt. eigenvalues -- 1.26685 1.33586 1.34614 1.39727 1.40581 Alpha virt. eigenvalues -- 1.43359 1.51468 1.54711 1.56431 1.60884 Alpha virt. eigenvalues -- 1.63507 1.65215 1.68160 1.69315 1.70818 Alpha virt. eigenvalues -- 1.71266 1.71775 1.73820 1.74758 1.75334 Alpha virt. eigenvalues -- 1.76532 1.77877 1.80325 1.80596 1.82636 Alpha virt. eigenvalues -- 1.85660 1.86453 1.87903 1.91660 1.91764 Alpha virt. eigenvalues -- 1.95096 1.97546 1.99280 1.99519 2.00576 Alpha virt. eigenvalues -- 2.03162 2.03930 2.06903 2.10459 2.12811 Alpha virt. eigenvalues -- 2.13804 2.16877 2.23972 2.25053 2.25088 Alpha virt. eigenvalues -- 2.27679 2.28475 2.36782 2.38920 2.41394 Alpha virt. eigenvalues -- 2.44018 2.44517 2.44725 2.48026 2.50821 Alpha virt. eigenvalues -- 2.53820 2.57165 2.62070 2.62737 2.64973 Alpha virt. eigenvalues -- 2.65362 2.70739 2.71704 2.72370 2.74836 Alpha virt. eigenvalues -- 2.76220 2.82931 2.83649 2.86039 2.88539 Alpha virt. eigenvalues -- 2.95770 2.99206 3.01999 3.16068 3.24386 Alpha virt. eigenvalues -- 4.03713 4.10033 4.15361 4.21260 4.30740 Alpha virt. eigenvalues -- 4.39280 4.45822 4.45849 4.55898 4.60249 Alpha virt. eigenvalues -- 4.61882 4.89772 4.95301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947887 0.386860 -0.049396 0.666599 0.006706 -0.035347 2 C 0.386860 4.925122 -0.001803 -0.049417 -0.000136 0.373997 3 C -0.049396 -0.001803 4.925109 0.386846 0.373991 -0.000137 4 C 0.666599 -0.049417 0.386846 4.947834 -0.035338 0.006708 5 H 0.006706 -0.000136 0.373991 -0.035338 0.578841 -0.000002 6 H -0.035347 0.373997 -0.000137 0.006708 -0.000002 0.578865 7 C -0.030169 -0.036991 0.373513 -0.036735 -0.034845 0.005104 8 H 0.000995 0.000932 -0.034503 0.005003 -0.001786 -0.000150 9 H 0.001985 0.001260 -0.031128 -0.003745 -0.002278 -0.000132 10 C -0.036718 0.373493 -0.036986 -0.030177 0.005104 -0.034845 11 H 0.005002 -0.034502 0.000930 0.000995 -0.000150 -0.001786 12 H -0.003748 -0.031124 0.001262 0.001985 -0.000132 -0.002278 13 H 0.373561 -0.044317 0.005846 -0.047321 -0.000131 -0.005716 14 H -0.047322 0.005846 -0.044314 0.373562 -0.005716 -0.000131 15 C 0.000288 -0.028858 0.001129 0.002052 -0.000068 -0.003164 16 C -0.033983 0.344817 -0.036400 -0.033939 0.006083 -0.043965 17 C -0.033950 -0.036388 0.344831 -0.033970 -0.043959 0.006086 18 C 0.002046 0.001142 -0.028857 0.000278 -0.003168 -0.000068 19 O -0.000288 -0.000066 -0.000082 -0.000274 0.000163 0.000163 20 O -0.000056 -0.000009 0.000994 -0.001216 0.005253 0.000001 21 O -0.001217 0.000995 -0.000009 -0.000056 0.000001 0.005246 22 H 0.004742 -0.024525 0.001698 0.001095 -0.000160 -0.002389 23 H 0.001094 0.001692 -0.024532 0.004742 -0.002384 -0.000160 7 8 9 10 11 12 1 C -0.030169 0.000995 0.001985 -0.036718 0.005002 -0.003748 2 C -0.036991 0.000932 0.001260 0.373493 -0.034502 -0.031124 3 C 0.373513 -0.034503 -0.031128 -0.036986 0.000930 0.001262 4 C -0.036735 0.005003 -0.003745 -0.030177 0.000995 0.001985 5 H -0.034845 -0.001786 -0.002278 0.005104 -0.000150 -0.000132 6 H 0.005104 -0.000150 -0.000132 -0.034845 -0.001786 -0.002278 7 C 5.069212 0.363854 0.372796 0.353457 -0.032325 -0.030068 8 H 0.363854 0.595856 -0.035016 -0.032327 -0.008366 0.004212 9 H 0.372796 -0.035016 0.571591 -0.030066 0.004213 -0.009822 10 C 0.353457 -0.032327 -0.030066 5.069212 0.363855 0.372795 11 H -0.032325 -0.008366 0.004213 0.363855 0.595862 -0.035017 12 H -0.030068 0.004212 -0.009822 0.372795 -0.035017 0.571598 13 H -0.000149 0.000020 -0.000015 0.003215 -0.000174 0.000504 14 H 0.003214 -0.000174 0.000504 -0.000149 0.000020 -0.000015 15 C -0.000046 -0.000015 0.000010 0.004259 0.000110 -0.000117 16 C -0.024381 0.001344 0.000368 -0.041700 -0.005801 0.005071 17 C -0.041711 -0.005803 0.005071 -0.024393 0.001343 0.000369 18 C 0.004261 0.000110 -0.000117 -0.000046 -0.000015 0.000010 19 O -0.000108 0.000001 0.000001 -0.000108 0.000001 0.000001 20 O 0.000081 0.000000 0.000000 -0.000005 0.000000 0.000000 21 O -0.000005 0.000000 0.000000 0.000080 0.000000 0.000000 22 H 0.000231 -0.000421 0.000012 -0.005772 0.004827 0.000036 23 H -0.005780 0.004830 0.000036 0.000232 -0.000422 0.000012 13 14 15 16 17 18 1 C 0.373561 -0.047322 0.000288 -0.033983 -0.033950 0.002046 2 C -0.044317 0.005846 -0.028858 0.344817 -0.036388 0.001142 3 C 0.005846 -0.044314 0.001129 -0.036400 0.344831 -0.028857 4 C -0.047321 0.373562 0.002052 -0.033939 -0.033970 0.000278 5 H -0.000131 -0.005716 -0.000068 0.006083 -0.043959 -0.003168 6 H -0.005716 -0.000131 -0.003164 -0.043965 0.006086 -0.000068 7 C -0.000149 0.003214 -0.000046 -0.024381 -0.041711 0.004261 8 H 0.000020 -0.000174 -0.000015 0.001344 -0.005803 0.000110 9 H -0.000015 0.000504 0.000010 0.000368 0.005071 -0.000117 10 C 0.003215 -0.000149 0.004259 -0.041700 -0.024393 -0.000046 11 H -0.000174 0.000020 0.000110 -0.005801 0.001343 -0.000015 12 H 0.000504 -0.000015 -0.000117 0.005071 0.000369 0.000010 13 H 0.571035 -0.007169 0.000945 0.003409 -0.000171 -0.000025 14 H -0.007169 0.571031 -0.000025 -0.000171 0.003410 0.000943 15 C 0.000945 -0.000025 4.340451 0.298203 -0.043257 -0.018058 16 C 0.003409 -0.000171 0.298203 5.434806 0.250285 -0.043246 17 C -0.000171 0.003410 -0.043257 0.250285 5.434953 0.298165 18 C -0.000025 0.000943 -0.018058 -0.043246 0.298165 4.340555 19 O -0.000028 -0.000028 0.221959 -0.097561 -0.097529 0.221964 20 O 0.000000 -0.000129 -0.000013 0.003218 -0.078114 0.613844 21 O -0.000129 0.000000 0.613845 -0.078083 0.003218 -0.000012 22 H -0.000180 0.000021 -0.024964 0.347655 -0.027473 0.003367 23 H 0.000021 -0.000180 0.003371 -0.027459 0.347597 -0.024952 19 20 21 22 23 1 C -0.000288 -0.000056 -0.001217 0.004742 0.001094 2 C -0.000066 -0.000009 0.000995 -0.024525 0.001692 3 C -0.000082 0.000994 -0.000009 0.001698 -0.024532 4 C -0.000274 -0.001216 -0.000056 0.001095 0.004742 5 H 0.000163 0.005253 0.000001 -0.000160 -0.002384 6 H 0.000163 0.000001 0.005246 -0.002389 -0.000160 7 C -0.000108 0.000081 -0.000005 0.000231 -0.005780 8 H 0.000001 0.000000 0.000000 -0.000421 0.004830 9 H 0.000001 0.000000 0.000000 0.000012 0.000036 10 C -0.000108 -0.000005 0.000080 -0.005772 0.000232 11 H 0.000001 0.000000 0.000000 0.004827 -0.000422 12 H 0.000001 0.000000 0.000000 0.000036 0.000012 13 H -0.000028 0.000000 -0.000129 -0.000180 0.000021 14 H -0.000028 -0.000129 0.000000 0.000021 -0.000180 15 C 0.221959 -0.000013 0.613845 -0.024964 0.003371 16 C -0.097561 0.003218 -0.078083 0.347655 -0.027459 17 C -0.097529 -0.078114 0.003218 -0.027473 0.347597 18 C 0.221964 0.613844 -0.000012 0.003367 -0.024952 19 O 8.320603 -0.065056 -0.065049 0.001771 0.001775 20 O -0.065056 7.953745 -0.000028 -0.000046 -0.000704 21 O -0.065049 -0.000028 7.953777 -0.000714 -0.000046 22 H 0.001771 -0.000046 -0.000714 0.548033 -0.005442 23 H 0.001775 -0.000704 -0.000046 -0.005442 0.548089 Mulliken charges: 1 1 C -0.125570 2 C -0.128020 3 C -0.128003 4 C -0.125510 5 H 0.154111 6 H 0.154101 7 C -0.272412 8 H 0.141404 9 H 0.154470 10 C -0.272408 11 H 0.141399 12 H 0.154466 13 H 0.146970 14 H 0.146971 15 C 0.631964 16 C -0.228568 17 C -0.228609 18 C 0.631880 19 O -0.442225 20 O -0.431760 21 O -0.431814 22 H 0.178597 23 H 0.178567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021400 2 C 0.026081 3 C 0.026108 4 C 0.021461 7 C 0.023462 10 C 0.023456 15 C 0.631964 16 C -0.049971 17 C -0.050042 18 C 0.631880 19 O -0.442225 20 O -0.431760 21 O -0.431814 Electronic spatial extent (au): = 1828.0292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6434 Y= 0.0000 Z= -1.4736 Tot= 4.8716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.2804 YY= -82.5119 ZZ= -68.6143 XY= -0.0016 XZ= 2.2431 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4782 YY= -4.7097 ZZ= 9.1879 XY= -0.0016 XZ= 2.2431 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7470 YYY= -0.0025 ZZZ= 0.3301 XYY= 22.7560 XXY= 0.0078 XXZ= -5.4255 XZZ= -7.7696 YZZ= 0.0003 YYZ= 0.1261 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.8865 YYYY= -835.2010 ZZZZ= -326.6744 XXXY= -0.0169 XXXZ= 9.8523 YYYX= -0.0024 YYYZ= -0.0024 ZZZX= 0.1521 ZZZY= 0.0043 XXYY= -373.2089 XXZZ= -255.6554 YYZZ= -173.5226 XXYZ= -0.0087 YYXZ= 6.1518 ZZXY= 0.0008 N-N= 8.362165460419D+02 E-N=-3.100050848256D+03 KE= 6.076031539955D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001703339 -0.017293967 -0.008022162 2 6 0.003541475 0.007220512 0.001004644 3 6 0.003516937 -0.007206721 0.001015164 4 6 0.001712123 0.017298337 -0.008019712 5 1 -0.000075807 0.008773756 0.000196363 6 1 -0.000073059 -0.008774974 0.000193260 7 6 -0.006484313 -0.008023694 0.003376760 8 1 0.001383544 0.003519094 -0.007420917 9 1 0.006871832 0.003552288 0.003465970 10 6 -0.006475108 0.008013403 0.003389040 11 1 0.001381423 -0.003515515 -0.007422412 12 1 0.006876403 -0.003554140 0.003460847 13 1 -0.000887460 -0.006368917 0.009170257 14 1 -0.000890428 0.006367365 0.009170646 15 6 0.007547874 0.013050556 -0.007414184 16 6 -0.000651885 0.001221524 0.007356839 17 6 -0.000706879 -0.001214799 0.007257027 18 6 0.007687856 -0.013066417 -0.007104122 19 8 -0.013666703 0.000001373 0.006448271 20 8 -0.006698903 0.013276567 0.003118988 21 8 -0.006649740 -0.013265802 0.003228063 22 1 0.000503880 -0.004103585 -0.008218743 23 1 0.000533598 0.004093756 -0.008229888 ------------------------------------------------------------------- Cartesian Forces: Max 0.017298337 RMS 0.006935757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020570641 RMS 0.003677905 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00350 0.00560 0.00788 0.00854 0.01239 Eigenvalues --- 0.01317 0.01701 0.01970 0.01977 0.02796 Eigenvalues --- 0.03083 0.03699 0.04171 0.04418 0.04529 Eigenvalues --- 0.04898 0.04943 0.04963 0.05071 0.05421 Eigenvalues --- 0.05688 0.06558 0.07461 0.07690 0.07692 Eigenvalues --- 0.08055 0.08224 0.08748 0.09418 0.10508 Eigenvalues --- 0.12153 0.15991 0.16000 0.16003 0.18654 Eigenvalues --- 0.21652 0.23789 0.24379 0.24997 0.24998 Eigenvalues --- 0.25679 0.25703 0.27360 0.27653 0.28047 Eigenvalues --- 0.29368 0.30081 0.30515 0.35511 0.35511 Eigenvalues --- 0.35774 0.35775 0.35802 0.35802 0.36024 Eigenvalues --- 0.36024 0.37106 0.37106 0.44542 0.47392 Eigenvalues --- 0.55140 1.10368 1.10368 RFO step: Lambda=-5.25251836D-03 EMin= 3.50368672D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02288072 RMS(Int)= 0.00016846 Iteration 2 RMS(Cart)= 0.00020245 RMS(Int)= 0.00004092 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86149 -0.00033 0.00000 0.00276 0.00278 2.86426 R2 2.49353 0.02057 0.00000 0.03744 0.03747 2.53100 R3 2.02387 0.01120 0.00000 0.02976 0.02976 2.05363 R4 2.04044 0.00877 0.00000 0.02401 0.02401 2.06445 R5 2.93317 0.00246 0.00000 0.00727 0.00726 2.94043 R6 2.92984 0.00639 0.00000 0.02081 0.02081 2.95066 R7 2.86149 -0.00033 0.00000 0.00275 0.00276 2.86425 R8 2.04044 0.00877 0.00000 0.02401 0.02401 2.06445 R9 2.93316 0.00246 0.00000 0.00728 0.00727 2.94043 R10 2.92986 0.00638 0.00000 0.02077 0.02077 2.95063 R11 2.02386 0.01120 0.00000 0.02976 0.02976 2.05363 R12 2.04854 0.00827 0.00000 0.02295 0.02295 2.07149 R13 2.04392 0.00839 0.00000 0.02310 0.02310 2.06702 R14 2.95001 0.00122 0.00000 -0.00024 -0.00028 2.94974 R15 2.04854 0.00827 0.00000 0.02295 0.02295 2.07149 R16 2.04392 0.00839 0.00000 0.02310 0.02310 2.06702 R17 2.86761 0.00450 0.00000 0.01416 0.01417 2.88179 R18 2.61087 0.00551 0.00000 0.01182 0.01176 2.62263 R19 2.24752 0.01513 0.00000 0.01364 0.01364 2.26117 R20 2.90039 0.00398 0.00000 0.00684 0.00692 2.90732 R21 2.04436 0.00918 0.00000 0.02530 0.02530 2.06966 R22 2.86762 0.00450 0.00000 0.01414 0.01416 2.88178 R23 2.04435 0.00919 0.00000 0.02532 0.02532 2.06967 R24 2.61087 0.00551 0.00000 0.01181 0.01176 2.62263 R25 2.24752 0.01513 0.00000 0.01365 0.01365 2.26117 A1 2.00272 -0.00199 0.00000 -0.00423 -0.00424 1.99848 A2 2.11326 0.00090 0.00000 0.00155 0.00155 2.11481 A3 2.16720 0.00109 0.00000 0.00269 0.00269 2.16989 A4 1.96384 -0.00114 0.00000 0.00041 0.00041 1.96426 A5 1.88593 0.00005 0.00000 -0.00335 -0.00335 1.88258 A6 1.88197 0.00190 0.00000 0.00814 0.00813 1.89010 A7 1.94933 0.00067 0.00000 -0.00243 -0.00245 1.94688 A8 1.91564 0.00009 0.00000 -0.00030 -0.00034 1.91530 A9 1.86314 -0.00155 0.00000 -0.00227 -0.00222 1.86092 A10 1.96386 -0.00114 0.00000 0.00037 0.00037 1.96422 A11 1.88593 0.00005 0.00000 -0.00336 -0.00337 1.88255 A12 1.88204 0.00190 0.00000 0.00803 0.00801 1.89005 A13 1.94932 0.00067 0.00000 -0.00237 -0.00239 1.94692 A14 1.91564 0.00010 0.00000 -0.00030 -0.00034 1.91530 A15 1.86308 -0.00156 0.00000 -0.00215 -0.00210 1.86098 A16 2.00272 -0.00199 0.00000 -0.00424 -0.00424 1.99848 A17 2.16720 0.00109 0.00000 0.00269 0.00270 2.16989 A18 2.11326 0.00090 0.00000 0.00154 0.00155 2.11481 A19 1.91213 -0.00041 0.00000 -0.00066 -0.00066 1.91147 A20 1.90169 -0.00022 0.00000 0.00298 0.00296 1.90466 A21 1.90770 0.00129 0.00000 0.00240 0.00239 1.91009 A22 1.88220 -0.00038 0.00000 -0.01020 -0.01019 1.87201 A23 1.93219 -0.00065 0.00000 0.00159 0.00159 1.93378 A24 1.92754 0.00034 0.00000 0.00377 0.00375 1.93129 A25 1.90772 0.00128 0.00000 0.00236 0.00235 1.91008 A26 1.91215 -0.00041 0.00000 -0.00071 -0.00072 1.91143 A27 1.90166 -0.00021 0.00000 0.00308 0.00306 1.90471 A28 1.93221 -0.00064 0.00000 0.00154 0.00154 1.93375 A29 1.92751 0.00034 0.00000 0.00383 0.00381 1.93133 A30 1.88220 -0.00038 0.00000 -0.01021 -0.01020 1.87200 A31 1.90162 0.00422 0.00000 0.01643 0.01649 1.91811 A32 2.24773 -0.00064 0.00000 -0.00244 -0.00247 2.24526 A33 2.13376 -0.00357 0.00000 -0.01395 -0.01399 2.11978 A34 1.92537 0.00310 0.00000 0.03041 0.03037 1.95574 A35 1.91709 0.00029 0.00000 -0.00060 -0.00062 1.91647 A36 1.92007 -0.00149 0.00000 -0.01009 -0.01004 1.91004 A37 1.82608 -0.00109 0.00000 -0.00485 -0.00494 1.82114 A38 1.90112 -0.00079 0.00000 -0.01114 -0.01112 1.89000 A39 1.97203 0.00014 0.00000 -0.00215 -0.00227 1.96976 A40 1.91710 0.00031 0.00000 -0.00057 -0.00058 1.91651 A41 1.92555 0.00306 0.00000 0.02983 0.02979 1.95534 A42 1.92004 -0.00149 0.00000 -0.01003 -0.00998 1.91006 A43 1.82610 -0.00109 0.00000 -0.00488 -0.00496 1.82113 A44 1.97203 0.00013 0.00000 -0.00224 -0.00236 1.96967 A45 1.90096 -0.00075 0.00000 -0.01055 -0.01054 1.89042 A46 1.90161 0.00422 0.00000 0.01644 0.01649 1.91811 A47 2.24772 -0.00064 0.00000 -0.00240 -0.00245 2.24527 A48 2.13375 -0.00357 0.00000 -0.01391 -0.01396 2.11979 A49 1.96831 -0.00622 0.00000 -0.02261 -0.02262 1.94568 D1 -3.11430 -0.00023 0.00000 -0.00302 -0.00306 -3.11736 D2 1.00858 -0.00035 0.00000 0.00219 0.00218 1.01075 D3 -0.99927 0.00047 0.00000 0.00239 0.00234 -0.99693 D4 0.02925 -0.00019 0.00000 -0.00289 -0.00291 0.02634 D5 -2.13105 -0.00032 0.00000 0.00232 0.00233 -2.12872 D6 2.14428 0.00050 0.00000 0.00252 0.00250 2.14678 D7 -0.00015 0.00000 0.00000 0.00021 0.00021 0.00006 D8 -3.13951 0.00003 0.00000 0.00005 0.00008 -3.13943 D9 3.13942 -0.00003 0.00000 0.00008 0.00005 3.13947 D10 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D11 -0.95109 -0.00161 0.00000 -0.00604 -0.00605 -0.95715 D12 -3.07114 -0.00136 0.00000 -0.00899 -0.00899 -3.08013 D13 1.15668 -0.00054 0.00000 0.00195 0.00195 1.15863 D14 -3.12013 -0.00064 0.00000 -0.00259 -0.00261 -3.12274 D15 1.04301 -0.00040 0.00000 -0.00554 -0.00554 1.03747 D16 -1.01236 0.00042 0.00000 0.00540 0.00540 -1.00696 D17 1.06910 -0.00016 0.00000 0.00061 0.00061 1.06971 D18 -1.05094 0.00008 0.00000 -0.00233 -0.00233 -1.05327 D19 -3.10631 0.00090 0.00000 0.00861 0.00861 -3.09770 D20 -1.05618 0.00040 0.00000 -0.01119 -0.01131 -1.06749 D21 0.94789 0.00101 0.00000 -0.00010 -0.00008 0.94782 D22 3.12922 0.00035 0.00000 -0.01026 -0.01026 3.11896 D23 1.08864 0.00027 0.00000 -0.00570 -0.00580 1.08284 D24 3.09272 0.00087 0.00000 0.00540 0.00543 3.09815 D25 -1.00914 0.00022 0.00000 -0.00477 -0.00476 -1.01390 D26 -3.07903 0.00019 0.00000 -0.01017 -0.01028 -3.08931 D27 -1.07495 0.00080 0.00000 0.00093 0.00095 -1.07400 D28 1.10638 0.00015 0.00000 -0.00924 -0.00923 1.09714 D29 3.11447 0.00023 0.00000 0.00275 0.00279 3.11726 D30 -0.02928 0.00019 0.00000 0.00291 0.00292 -0.02636 D31 -1.00843 0.00035 0.00000 -0.00242 -0.00241 -1.01084 D32 2.13101 0.00032 0.00000 -0.00227 -0.00228 2.12873 D33 0.99938 -0.00047 0.00000 -0.00255 -0.00250 0.99687 D34 -2.14437 -0.00050 0.00000 -0.00240 -0.00237 -2.14675 D35 3.07128 0.00136 0.00000 0.00891 0.00891 3.08019 D36 -1.15653 0.00054 0.00000 -0.00204 -0.00205 -1.15857 D37 0.95128 0.00161 0.00000 0.00584 0.00585 0.95713 D38 -1.04287 0.00040 0.00000 0.00543 0.00544 -1.03743 D39 1.01251 -0.00042 0.00000 -0.00552 -0.00552 1.00699 D40 3.12032 0.00065 0.00000 0.00237 0.00238 3.12270 D41 1.05104 -0.00008 0.00000 0.00234 0.00233 1.05337 D42 3.10642 -0.00090 0.00000 -0.00862 -0.00862 3.09780 D43 -1.06896 0.00016 0.00000 -0.00073 -0.00072 -1.06968 D44 -0.94748 -0.00100 0.00000 -0.00052 -0.00054 -0.94802 D45 1.05673 -0.00040 0.00000 0.01023 0.01034 1.06707 D46 -3.12878 -0.00034 0.00000 0.00970 0.00969 -3.11909 D47 -3.09236 -0.00087 0.00000 -0.00589 -0.00592 -3.09828 D48 -1.08816 -0.00027 0.00000 0.00486 0.00497 -1.08319 D49 1.00952 -0.00021 0.00000 0.00433 0.00432 1.01383 D50 1.07536 -0.00080 0.00000 -0.00157 -0.00159 1.07377 D51 3.07956 -0.00020 0.00000 0.00918 0.00930 3.08886 D52 -1.10595 -0.00014 0.00000 0.00865 0.00865 -1.09730 D53 -0.00015 0.00000 0.00000 0.00017 0.00017 0.00002 D54 2.10771 -0.00009 0.00000 0.00179 0.00179 2.10950 D55 -2.09209 -0.00076 0.00000 -0.00748 -0.00749 -2.09958 D56 -2.10796 0.00009 0.00000 -0.00158 -0.00158 -2.10954 D57 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D58 2.08328 -0.00067 0.00000 -0.00922 -0.00923 2.07405 D59 2.09183 0.00076 0.00000 0.00769 0.00770 2.09953 D60 -2.08350 0.00067 0.00000 0.00931 0.00932 -2.07418 D61 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00006 D62 2.08673 0.00095 0.00000 0.00461 0.00463 2.09136 D63 0.02589 -0.00031 0.00000 -0.00698 -0.00706 0.01882 D64 -2.08731 0.00054 0.00000 0.00395 0.00386 -2.08345 D65 -1.04172 0.00071 0.00000 0.00145 0.00149 -1.04023 D66 -3.10257 -0.00055 0.00000 -0.01014 -0.01020 -3.11277 D67 1.06742 0.00030 0.00000 0.00078 0.00072 1.06814 D68 -0.04466 0.00070 0.00000 0.01161 0.01157 -0.03309 D69 3.08482 0.00095 0.00000 0.01461 0.01452 3.09935 D70 -0.00030 0.00000 0.00000 0.00045 0.00044 0.00015 D71 -2.06700 -0.00314 0.00000 -0.03153 -0.03147 -2.09847 D72 2.15077 -0.00162 0.00000 -0.01458 -0.01454 2.13623 D73 2.06619 0.00317 0.00000 0.03310 0.03304 2.09922 D74 -0.00052 0.00003 0.00000 0.00113 0.00112 0.00060 D75 -2.06593 0.00155 0.00000 0.01807 0.01805 -2.04788 D76 -2.15140 0.00161 0.00000 0.01551 0.01547 -2.13594 D77 2.06507 -0.00153 0.00000 -0.01646 -0.01645 2.04862 D78 -0.00034 -0.00001 0.00000 0.00048 0.00048 0.00014 D79 -2.08595 -0.00100 0.00000 -0.00626 -0.00629 -2.09224 D80 1.04000 -0.00066 0.00000 0.00287 0.00284 1.04284 D81 -0.02500 0.00026 0.00000 0.00506 0.00514 -0.01987 D82 3.10095 0.00061 0.00000 0.01420 0.01426 3.11521 D83 2.08812 -0.00058 0.00000 -0.00569 -0.00561 2.08251 D84 -1.06912 -0.00024 0.00000 0.00345 0.00352 -1.06560 D85 0.04431 -0.00069 0.00000 -0.01084 -0.01080 0.03351 D86 -3.08287 -0.00103 0.00000 -0.01936 -0.01925 -3.10212 Item Value Threshold Converged? Maximum Force 0.020571 0.000450 NO RMS Force 0.003678 0.000300 NO Maximum Displacement 0.094089 0.001800 NO RMS Displacement 0.022889 0.001200 NO Predicted change in Energy=-2.679419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928073 -0.669787 1.478700 2 6 0 1.047351 -1.298341 0.104639 3 6 0 1.047409 1.298321 0.104841 4 6 0 0.928150 0.669560 1.478805 5 1 0 1.019789 2.389866 0.139958 6 1 0 1.019713 -2.389894 0.139553 7 6 0 2.363245 0.780471 -0.544439 8 1 0 2.445555 1.169760 -1.565859 9 1 0 3.217284 1.166251 0.019679 10 6 0 2.363222 -0.780462 -0.544548 11 1 0 2.445461 -1.169579 -1.566039 12 1 0 3.217276 -1.166381 0.019455 13 1 0 0.852358 -1.282657 2.372930 14 1 0 0.852482 1.282300 2.373127 15 6 0 -1.488427 -1.147067 -0.209666 16 6 0 -0.125502 -0.769164 -0.779906 17 6 0 -0.125529 0.769321 -0.779671 18 6 0 -1.488124 1.146993 -0.208495 19 8 0 -2.218293 -0.000083 0.069274 20 8 0 -1.932834 2.237175 0.004790 21 8 0 -1.932340 -2.237276 0.005124 22 1 0 -0.043910 -1.194460 -1.785870 23 1 0 -0.044094 1.194842 -1.785562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515702 0.000000 3 C 2.403160 2.596662 0.000000 4 C 1.339346 2.403159 1.515698 0.000000 5 H 3.340976 3.688479 1.092460 2.181826 0.000000 6 H 2.181853 1.092461 3.688482 3.340993 4.779760 7 C 2.873336 2.544473 1.556007 2.483006 2.205318 8 H 3.867302 3.291970 2.182333 3.438415 2.535997 9 H 3.277234 3.284820 2.175558 2.759690 2.518072 10 C 2.483029 1.556008 2.544486 2.873317 3.510604 11 H 3.438414 2.182305 3.291947 3.867265 4.196739 12 H 2.759792 2.175602 3.284870 3.277267 4.182149 13 H 1.086734 2.276710 3.441471 2.148571 4.301352 14 H 2.148571 3.441471 2.276702 1.086733 2.498347 15 C 2.986277 2.559656 3.536849 3.462789 4.350090 16 C 2.494233 1.561420 2.536333 2.877826 3.483864 17 C 2.877733 2.536312 1.561405 2.494174 2.187152 18 C 3.461983 3.536431 2.559298 2.985516 2.820599 19 O 3.512066 3.514421 3.514531 3.512164 4.025174 20 O 4.336776 4.625078 3.126229 3.579855 2.959656 21 O 3.579164 3.125710 4.624856 4.336339 5.490327 22 H 3.446368 2.185330 3.313566 3.882985 4.205670 23 H 3.882957 3.313620 2.185340 3.446342 2.503509 6 7 8 9 10 6 H 0.000000 7 C 3.510575 0.000000 8 H 4.196736 1.096184 0.000000 9 H 4.182087 1.093817 1.763379 0.000000 10 C 2.205285 1.560933 2.203003 2.199423 0.000000 11 H 2.535935 2.202980 2.339339 2.926826 1.096184 12 H 2.518072 2.199450 2.926829 2.332632 1.093819 13 H 2.498390 3.879474 4.905781 4.138576 3.323640 14 H 4.301375 3.323617 4.250430 3.338334 3.879452 15 C 2.820876 4.320053 4.762685 5.248595 3.883522 16 C 2.187165 2.941203 3.314737 3.944538 2.499853 17 C 3.483848 2.499891 2.718256 3.459900 2.941257 18 C 4.349708 3.883329 4.161344 4.710976 4.319824 19 O 4.025025 4.687899 5.078747 5.559522 4.687862 20 O 5.490489 4.569457 4.772484 5.260305 5.278636 21 O 2.959051 5.278340 5.765575 6.172749 4.569059 22 H 2.503520 3.351999 3.440259 4.412295 2.739810 23 H 4.205721 2.739959 2.499451 3.727774 3.352181 11 12 13 14 15 11 H 0.000000 12 H 1.763377 0.000000 13 H 4.250439 3.338443 0.000000 14 H 4.905743 4.138606 2.564958 0.000000 15 C 4.161217 4.711317 3.488188 4.248823 0.000000 16 C 2.718121 3.459902 3.340697 3.886717 1.524976 17 C 3.314769 3.944603 3.886614 3.340627 2.419699 18 C 4.762617 5.248281 4.247919 3.487337 2.294061 19 O 5.078638 5.559509 4.047311 4.047456 1.387835 20 O 5.765669 6.173171 5.074899 3.778728 3.420027 21 O 4.772177 5.259807 3.777876 5.074455 1.196557 22 H 2.499182 3.727642 4.255195 4.922917 2.138526 23 H 3.440430 4.412482 4.922874 4.255137 3.170818 16 17 18 19 20 16 C 0.000000 17 C 1.538485 0.000000 18 C 2.419691 1.524973 0.000000 19 O 2.385868 2.385865 1.387835 0.000000 20 O 3.594478 2.456893 1.196559 2.256317 0.000000 21 O 2.456887 3.594454 3.419976 2.256307 4.474451 22 H 1.095216 2.208061 3.171161 3.097747 4.307042 23 H 2.208006 1.095224 2.138844 3.097645 2.803419 21 22 23 21 O 0.000000 22 H 2.803800 0.000000 23 H 4.307141 2.389301 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960251 -0.669675 1.469087 2 6 0 1.059383 -1.298271 0.093444 3 6 0 1.059340 1.298391 0.093561 4 6 0 0.960275 0.669671 1.469147 5 1 0 1.032194 2.389937 0.129044 6 1 0 1.032305 -2.389823 0.128795 7 6 0 2.365530 0.780572 -0.574936 8 1 0 2.432832 1.169831 -1.597466 9 1 0 3.227737 1.166405 -0.023420 10 6 0 2.365568 -0.780361 -0.574993 11 1 0 2.432829 -1.169508 -1.597568 12 1 0 3.227820 -1.166227 -0.023568 13 1 0 0.897686 -1.282519 2.364351 14 1 0 0.897710 1.282438 2.364462 15 6 0 -1.480739 -1.147108 -0.183632 16 6 0 -0.126341 -0.769169 -0.773817 17 6 0 -0.126426 0.769316 -0.773632 18 6 0 -1.480511 1.146953 -0.182541 19 8 0 -2.206480 -0.000143 0.105948 20 8 0 -1.922088 2.237124 0.037211 21 8 0 -1.921409 -2.237327 0.037682 22 1 0 -0.059498 -1.194495 -1.780856 23 1 0 -0.059774 1.194806 -1.780623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857396 0.8929016 0.6625307 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 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 830.0710853593 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 8.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000016 -0.005029 -0.000039 Ang= 0.58 deg. 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. 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) = -612.758205146 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319346 -0.000683203 -0.000973548 2 6 0.000298964 0.001235116 0.000841499 3 6 0.000338451 -0.001265263 0.000823660 4 6 -0.000324693 0.000679804 -0.000971312 5 1 -0.000072206 0.000104429 -0.000136633 6 1 -0.000074333 -0.000102678 -0.000130908 7 6 -0.001168143 -0.002082773 -0.000119567 8 1 0.000339256 0.000337263 -0.000206501 9 1 0.000036881 0.000449998 -0.000141549 10 6 -0.001183657 0.002095067 -0.000133935 11 1 0.000341399 -0.000338713 -0.000206173 12 1 0.000030441 -0.000448836 -0.000136549 13 1 0.000042278 0.000528537 -0.000068444 14 1 0.000043864 -0.000528357 -0.000066096 15 6 0.002246681 0.000397122 -0.001157374 16 6 -0.000435528 -0.000443400 0.002033295 17 6 -0.000369454 0.000437011 0.002168169 18 6 0.002046945 -0.000380567 -0.001629490 19 8 -0.000432619 -0.000000440 0.000330742 20 8 -0.000410755 0.001916808 0.000127542 21 8 -0.000485947 -0.001931255 -0.000043371 22 1 -0.000218758 -0.000510096 -0.000114300 23 1 -0.000269720 0.000534425 -0.000089154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246681 RMS 0.000874715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930662 RMS 0.000450176 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 Update second derivatives using D2CorX and points 1 2 DE= -2.61D-03 DEPred=-2.68D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2862D-01 Trust test= 9.73D-01 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00558 0.00784 0.00851 0.01240 Eigenvalues --- 0.01302 0.01709 0.01963 0.01976 0.02786 Eigenvalues --- 0.03061 0.03680 0.04179 0.04434 0.04551 Eigenvalues --- 0.04838 0.04918 0.04942 0.05021 0.05449 Eigenvalues --- 0.05687 0.06448 0.07459 0.07726 0.07734 Eigenvalues --- 0.08028 0.08135 0.08671 0.09395 0.10456 Eigenvalues --- 0.12232 0.15998 0.16000 0.16219 0.18619 Eigenvalues --- 0.21624 0.23868 0.24594 0.24999 0.25099 Eigenvalues --- 0.25698 0.25717 0.27365 0.28021 0.28083 Eigenvalues --- 0.29363 0.30261 0.30813 0.35448 0.35511 Eigenvalues --- 0.35751 0.35775 0.35802 0.35846 0.36024 Eigenvalues --- 0.36098 0.37106 0.37871 0.44363 0.47348 Eigenvalues --- 0.55457 1.08310 1.10368 RFO step: Lambda=-1.43327508D-04 EMin= 3.49909010D-03 Quartic linear search produced a step of 0.00356. Iteration 1 RMS(Cart)= 0.00505895 RMS(Int)= 0.00002210 Iteration 2 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86426 -0.00110 0.00001 -0.00384 -0.00383 2.86043 R2 2.53100 -0.00026 0.00013 -0.00001 0.00013 2.53112 R3 2.05363 -0.00036 0.00011 -0.00030 -0.00020 2.05343 R4 2.06445 0.00010 0.00009 0.00081 0.00090 2.06535 R5 2.94043 -0.00053 0.00003 -0.00171 -0.00168 2.93875 R6 2.95066 -0.00130 0.00007 -0.00397 -0.00389 2.94676 R7 2.86425 -0.00108 0.00001 -0.00379 -0.00378 2.86047 R8 2.06445 0.00010 0.00009 0.00082 0.00090 2.06535 R9 2.94043 -0.00053 0.00003 -0.00175 -0.00173 2.93870 R10 2.95063 -0.00127 0.00007 -0.00388 -0.00381 2.94682 R11 2.05363 -0.00035 0.00011 -0.00030 -0.00019 2.05343 R12 2.07149 0.00033 0.00008 0.00145 0.00153 2.07302 R13 2.06702 0.00012 0.00008 0.00084 0.00093 2.06794 R14 2.94974 -0.00143 0.00000 -0.00526 -0.00527 2.94447 R15 2.07149 0.00033 0.00008 0.00145 0.00153 2.07302 R16 2.06702 0.00012 0.00008 0.00084 0.00092 2.06794 R17 2.88179 -0.00170 0.00005 -0.00562 -0.00556 2.87623 R18 2.62263 0.00116 0.00004 0.00339 0.00344 2.62606 R19 2.26117 0.00193 0.00005 0.00206 0.00211 2.26327 R20 2.90732 0.00066 0.00002 0.00172 0.00175 2.90907 R21 2.06966 0.00029 0.00009 0.00137 0.00146 2.07112 R22 2.88178 -0.00170 0.00005 -0.00561 -0.00557 2.87621 R23 2.06967 0.00027 0.00009 0.00132 0.00141 2.07109 R24 2.62263 0.00116 0.00004 0.00339 0.00343 2.62606 R25 2.26117 0.00192 0.00005 0.00205 0.00210 2.26327 A1 1.99848 -0.00001 -0.00002 0.00010 0.00008 1.99855 A2 2.11481 0.00041 0.00001 0.00249 0.00250 2.11731 A3 2.16989 -0.00040 0.00001 -0.00259 -0.00258 2.16731 A4 1.96426 0.00005 0.00000 0.00123 0.00123 1.96549 A5 1.88258 0.00031 -0.00001 0.00403 0.00401 1.88659 A6 1.89010 0.00000 0.00003 -0.00070 -0.00067 1.88944 A7 1.94688 -0.00001 -0.00001 0.00023 0.00021 1.94708 A8 1.91530 -0.00010 0.00000 -0.00091 -0.00091 1.91439 A9 1.86092 -0.00026 -0.00001 -0.00414 -0.00415 1.85677 A10 1.96422 0.00005 0.00000 0.00131 0.00130 1.96553 A11 1.88255 0.00031 -0.00001 0.00398 0.00396 1.88652 A12 1.89005 0.00000 0.00003 -0.00036 -0.00032 1.88973 A13 1.94692 -0.00002 -0.00001 0.00014 0.00012 1.94705 A14 1.91530 -0.00011 0.00000 -0.00092 -0.00093 1.91437 A15 1.86098 -0.00025 -0.00001 -0.00442 -0.00443 1.85655 A16 1.99848 0.00000 -0.00002 0.00013 0.00011 1.99859 A17 2.16989 -0.00041 0.00001 -0.00261 -0.00260 2.16729 A18 2.11481 0.00041 0.00001 0.00248 0.00249 2.11729 A19 1.91147 0.00005 0.00000 0.00096 0.00095 1.91242 A20 1.90466 -0.00021 0.00001 -0.00187 -0.00186 1.90280 A21 1.91009 0.00010 0.00001 0.00063 0.00063 1.91073 A22 1.87201 -0.00019 -0.00004 -0.00404 -0.00408 1.86793 A23 1.93378 0.00015 0.00001 0.00155 0.00156 1.93534 A24 1.93129 0.00008 0.00001 0.00265 0.00266 1.93395 A25 1.91008 0.00012 0.00001 0.00075 0.00076 1.91083 A26 1.91143 0.00005 0.00000 0.00104 0.00104 1.91247 A27 1.90471 -0.00022 0.00001 -0.00204 -0.00203 1.90268 A28 1.93375 0.00015 0.00001 0.00163 0.00164 1.93539 A29 1.93133 0.00008 0.00001 0.00253 0.00254 1.93387 A30 1.87200 -0.00018 -0.00004 -0.00404 -0.00408 1.86792 A31 1.91811 -0.00046 0.00006 -0.00221 -0.00217 1.91594 A32 2.24526 -0.00022 -0.00001 -0.00052 -0.00057 2.24469 A33 2.11978 0.00068 -0.00005 0.00287 0.00277 2.12255 A34 1.95574 0.00011 0.00011 0.00413 0.00422 1.95996 A35 1.91647 -0.00016 0.00000 -0.00028 -0.00029 1.91619 A36 1.91004 -0.00004 -0.00004 -0.00200 -0.00203 1.90801 A37 1.82114 0.00041 -0.00002 0.00153 0.00151 1.82265 A38 1.89000 -0.00043 -0.00004 -0.00509 -0.00512 1.88488 A39 1.96976 0.00013 -0.00001 0.00197 0.00196 1.97172 A40 1.91651 -0.00019 0.00000 -0.00031 -0.00032 1.91619 A41 1.95534 0.00016 0.00011 0.00512 0.00522 1.96056 A42 1.91006 -0.00003 -0.00004 -0.00215 -0.00218 1.90787 A43 1.82113 0.00040 -0.00002 0.00161 0.00159 1.82272 A44 1.96967 0.00015 -0.00001 0.00212 0.00212 1.97179 A45 1.89042 -0.00048 -0.00004 -0.00609 -0.00613 1.88430 A46 1.91811 -0.00046 0.00006 -0.00224 -0.00218 1.91592 A47 2.24527 -0.00022 -0.00001 -0.00056 -0.00057 2.24470 A48 2.11979 0.00068 -0.00005 0.00282 0.00277 2.12256 A49 1.94568 0.00011 -0.00008 0.00140 0.00133 1.94701 D1 -3.11736 -0.00013 -0.00001 0.00024 0.00023 -3.11713 D2 1.01075 -0.00037 0.00001 -0.00372 -0.00372 1.00704 D3 -0.99693 -0.00022 0.00001 -0.00059 -0.00059 -0.99752 D4 0.02634 0.00006 -0.00001 0.00149 0.00149 0.02783 D5 -2.12872 -0.00018 0.00001 -0.00247 -0.00246 -2.13119 D6 2.14678 -0.00003 0.00001 0.00066 0.00067 2.14745 D7 0.00006 0.00000 0.00000 -0.00046 -0.00046 -0.00039 D8 -3.13943 0.00020 0.00000 0.00144 0.00143 -3.13799 D9 3.13947 -0.00020 0.00000 -0.00175 -0.00175 3.13772 D10 -0.00002 0.00000 0.00000 0.00015 0.00014 0.00012 D11 -0.95715 0.00027 -0.00002 0.00358 0.00357 -0.95358 D12 -3.08013 -0.00002 -0.00003 0.00043 0.00040 -3.07972 D13 1.15863 0.00031 0.00001 0.00588 0.00589 1.16452 D14 -3.12274 0.00000 -0.00001 -0.00092 -0.00092 -3.12366 D15 1.03747 -0.00029 -0.00002 -0.00407 -0.00409 1.03338 D16 -1.00696 0.00004 0.00002 0.00138 0.00140 -1.00556 D17 1.06971 0.00029 0.00000 0.00265 0.00265 1.07236 D18 -1.05327 0.00001 -0.00001 -0.00050 -0.00051 -1.05378 D19 -3.09770 0.00033 0.00003 0.00495 0.00498 -3.09272 D20 -1.06749 -0.00035 -0.00004 -0.00286 -0.00290 -1.07039 D21 0.94782 0.00012 0.00000 0.00129 0.00129 0.94911 D22 3.11896 0.00014 -0.00004 0.00223 0.00219 3.12115 D23 1.08284 -0.00035 -0.00002 -0.00235 -0.00238 1.08046 D24 3.09815 0.00012 0.00002 0.00179 0.00181 3.09996 D25 -1.01390 0.00015 -0.00002 0.00273 0.00271 -1.01118 D26 -3.08931 -0.00058 -0.00004 -0.00507 -0.00511 -3.09442 D27 -1.07400 -0.00011 0.00000 -0.00092 -0.00092 -1.07492 D28 1.09714 -0.00008 -0.00003 0.00002 -0.00002 1.09713 D29 3.11726 0.00013 0.00001 0.00025 0.00027 3.11752 D30 -0.02636 -0.00006 0.00001 -0.00158 -0.00157 -0.02794 D31 -1.01084 0.00036 -0.00001 0.00413 0.00412 -1.00671 D32 2.12873 0.00017 -0.00001 0.00229 0.00228 2.13101 D33 0.99687 0.00023 -0.00001 0.00082 0.00082 0.99769 D34 -2.14675 0.00004 -0.00001 -0.00101 -0.00102 -2.14777 D35 3.08019 0.00001 0.00003 0.00007 0.00009 3.08028 D36 -1.15857 -0.00031 -0.00001 -0.00533 -0.00534 -1.16391 D37 0.95713 -0.00027 0.00002 -0.00286 -0.00284 0.95429 D38 -1.03743 0.00028 0.00002 0.00457 0.00459 -1.03285 D39 1.00699 -0.00004 -0.00002 -0.00083 -0.00085 1.00614 D40 3.12270 0.00000 0.00001 0.00165 0.00165 3.12435 D41 1.05337 -0.00001 0.00001 0.00076 0.00077 1.05414 D42 3.09780 -0.00033 -0.00003 -0.00464 -0.00467 3.09313 D43 -1.06968 -0.00029 0.00000 -0.00216 -0.00217 -1.07185 D44 -0.94802 -0.00012 0.00000 0.00046 0.00045 -0.94756 D45 1.06707 0.00035 0.00004 0.00527 0.00531 1.07238 D46 -3.11909 -0.00016 0.00003 -0.00054 -0.00051 -3.11960 D47 -3.09828 -0.00012 -0.00002 -0.00034 -0.00037 -3.09864 D48 -1.08319 0.00035 0.00002 0.00447 0.00449 -1.07870 D49 1.01383 -0.00016 0.00002 -0.00135 -0.00133 1.01250 D50 1.07377 0.00011 -0.00001 0.00265 0.00264 1.07641 D51 3.08886 0.00058 0.00003 0.00746 0.00749 3.09635 D52 -1.09730 0.00007 0.00003 0.00164 0.00167 -1.09563 D53 0.00002 0.00000 0.00000 -0.00057 -0.00057 -0.00055 D54 2.10950 0.00022 0.00001 0.00226 0.00227 2.11177 D55 -2.09958 0.00014 -0.00003 -0.00011 -0.00013 -2.09971 D56 -2.10954 -0.00023 -0.00001 -0.00316 -0.00317 -2.11271 D57 -0.00006 0.00000 0.00000 -0.00033 -0.00033 -0.00039 D58 2.07405 -0.00008 -0.00003 -0.00270 -0.00274 2.07132 D59 2.09953 -0.00015 0.00003 -0.00082 -0.00079 2.09874 D60 -2.07418 0.00008 0.00003 0.00202 0.00205 -2.07213 D61 -0.00006 0.00000 0.00000 -0.00036 -0.00036 -0.00042 D62 2.09136 0.00013 0.00002 0.00351 0.00353 2.09489 D63 0.01882 0.00002 -0.00003 0.00080 0.00077 0.01960 D64 -2.08345 -0.00014 0.00001 0.00019 0.00020 -2.08325 D65 -1.04023 0.00000 0.00001 -0.01197 -0.01195 -1.05218 D66 -3.11277 -0.00011 -0.00004 -0.01468 -0.01471 -3.12748 D67 1.06814 -0.00027 0.00000 -0.01529 -0.01528 1.05286 D68 -0.03309 0.00002 0.00004 0.00136 0.00140 -0.03169 D69 3.09935 0.00013 0.00005 0.01552 0.01559 3.11494 D70 0.00015 0.00001 0.00000 -0.00122 -0.00122 -0.00107 D71 -2.09847 -0.00032 -0.00011 -0.00799 -0.00810 -2.10658 D72 2.13623 -0.00006 -0.00005 -0.00274 -0.00280 2.13344 D73 2.09922 0.00028 0.00012 0.00436 0.00447 2.10370 D74 0.00060 -0.00004 0.00000 -0.00241 -0.00241 -0.00181 D75 -2.04788 0.00021 0.00006 0.00283 0.00289 -2.04498 D76 -2.13594 0.00008 0.00006 0.00019 0.00025 -2.13569 D77 2.04862 -0.00024 -0.00006 -0.00658 -0.00664 2.04199 D78 0.00014 0.00001 0.00000 -0.00133 -0.00133 -0.00119 D79 -2.09224 -0.00004 -0.00002 0.00016 0.00012 -2.09212 D80 1.04284 -0.00007 0.00001 0.00266 0.00266 1.04550 D81 -0.01987 0.00005 0.00002 0.00338 0.00339 -0.01647 D82 3.11521 0.00003 0.00005 0.00588 0.00594 3.12115 D83 2.08251 0.00021 -0.00002 0.00371 0.00369 2.08620 D84 -1.06560 0.00018 0.00001 0.00622 0.00623 -1.05937 D85 0.03351 -0.00005 -0.00004 -0.00303 -0.00307 0.03044 D86 -3.10212 -0.00002 -0.00007 -0.00531 -0.00539 -3.10751 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.027340 0.001800 NO RMS Displacement 0.005059 0.001200 NO Predicted change in Energy=-7.185686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929662 -0.670072 1.481640 2 6 0 1.048756 -1.297783 0.109414 3 6 0 1.048255 1.297532 0.109769 4 6 0 0.929127 0.669341 1.481797 5 1 0 1.020509 2.389590 0.143667 6 1 0 1.021504 -2.389862 0.143027 7 6 0 2.359484 0.779355 -0.546347 8 1 0 2.438849 1.170881 -1.568014 9 1 0 3.215972 1.167890 0.013097 10 6 0 2.359551 -0.778791 -0.546983 11 1 0 2.438550 -1.169523 -1.568982 12 1 0 3.216332 -1.167626 0.011800 13 1 0 0.855454 -1.280636 2.377446 14 1 0 0.854539 1.279616 2.377769 15 6 0 -1.486079 -1.148836 -0.209374 16 6 0 -0.123822 -0.769959 -0.772665 17 6 0 -0.123573 0.769453 -0.773206 18 6 0 -1.486694 1.149263 -0.212661 19 8 0 -2.217575 0.000415 0.064983 20 8 0 -1.932935 2.241828 -0.008745 21 8 0 -1.934599 -2.241189 -0.009344 22 1 0 -0.042266 -1.198058 -1.778285 23 1 0 -0.040687 1.196880 -1.778985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513674 0.000000 3 C 2.401574 2.595315 0.000000 4 C 1.339413 2.401525 1.513696 0.000000 5 H 3.340652 3.687640 1.092936 2.181330 0.000000 6 H 2.181283 1.092935 3.687640 3.340592 4.779452 7 C 2.873667 2.542152 1.555093 2.484228 2.204955 8 H 3.868739 3.292480 2.182830 3.439789 2.535111 9 H 3.280539 3.284151 2.173741 2.763203 2.515881 10 C 2.484293 1.555118 2.542034 2.873873 3.508371 11 H 3.439839 2.182886 3.292033 3.868724 4.196581 12 H 2.763485 2.173673 3.284381 3.281256 4.182441 13 H 1.086629 2.276319 3.438965 2.147097 4.299717 14 H 2.147086 3.438916 2.276328 1.086631 2.500160 15 C 2.987398 2.559140 3.536865 3.463964 4.350641 16 C 2.490321 1.559360 2.535147 2.874523 3.483088 17 C 2.875042 2.535121 1.559389 2.490630 2.185045 18 C 3.466903 3.538400 2.559671 2.989600 2.819831 19 O 3.515902 3.515140 3.514280 3.515189 4.024864 20 O 4.346823 4.629610 3.129414 3.589684 2.961062 21 O 3.591021 3.131218 4.629703 4.346908 5.495469 22 H 3.442460 2.182586 3.313903 3.880582 4.206496 23 H 3.880563 3.313047 2.182503 3.442606 2.499057 6 7 8 9 10 6 H 0.000000 7 C 3.508470 0.000000 8 H 4.197072 1.096993 0.000000 9 H 4.182125 1.094308 1.761772 0.000000 10 C 2.205002 1.558146 2.202274 2.199253 0.000000 11 H 2.535394 2.202308 2.340404 2.927602 1.096993 12 H 2.515622 2.199194 2.927269 2.335516 1.094305 13 H 2.500117 3.879979 4.907517 4.142157 3.326626 14 H 4.299654 3.326496 4.253359 3.343729 3.880242 15 C 2.819982 4.315069 4.757315 5.246522 3.878116 16 C 2.185028 2.935711 3.311604 3.940419 2.493622 17 C 3.483095 2.493418 2.712723 3.453923 2.934986 18 C 4.352352 3.878306 4.152991 4.708119 4.315410 19 O 4.026306 4.682941 5.071385 5.557798 4.683134 20 O 5.495843 4.566475 4.763479 5.259759 5.276293 21 O 2.963758 5.277424 5.761833 6.176625 4.568083 22 H 2.498688 3.346078 3.436861 4.407139 2.731413 23 H 4.205603 2.730301 2.488631 3.717288 3.343987 11 12 13 14 15 11 H 0.000000 12 H 1.761765 0.000000 13 H 4.253567 3.344069 0.000000 14 H 4.907568 4.143051 2.560253 0.000000 15 C 4.153514 4.707647 3.491674 4.250786 0.000000 16 C 2.712844 3.454006 3.338109 3.883708 1.522034 17 C 3.310191 3.939984 3.884323 3.338505 2.419537 18 C 4.756460 5.247553 4.254259 3.494094 2.298101 19 O 5.071301 5.558281 4.053651 4.052557 1.389653 20 O 5.760341 6.175738 5.086922 3.793588 3.425862 21 O 4.765015 5.261661 3.795237 5.086617 1.197672 22 H 2.489794 3.718036 4.252390 4.920967 2.132721 23 H 3.433742 4.405221 4.921085 4.252868 3.170996 16 17 18 19 20 16 C 0.000000 17 C 1.539412 0.000000 18 C 2.419594 1.522027 0.000000 19 O 2.383051 2.383028 1.389649 0.000000 20 O 3.595458 2.454807 1.197669 2.260616 0.000000 21 O 2.454810 3.595450 3.425948 2.260617 4.483017 22 H 1.095989 2.210858 3.169774 3.092886 4.305661 23 H 2.210892 1.095973 2.132270 3.093636 2.793970 21 22 23 21 O 0.000000 22 H 2.792525 0.000000 23 H 4.305676 2.394938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966142 -0.670353 1.470277 2 6 0 1.060942 -1.297882 0.096075 3 6 0 1.060536 1.297434 0.096790 4 6 0 0.965655 0.669060 1.470624 5 1 0 1.033430 2.389488 0.131321 6 1 0 1.034250 -2.389963 0.130016 7 6 0 2.359944 0.779305 -0.582470 8 1 0 2.421253 1.170967 -1.605327 9 1 0 3.226201 1.167736 -0.038199 10 6 0 2.359948 -0.778841 -0.583317 11 1 0 2.420858 -1.169437 -1.606606 12 1 0 3.226458 -1.167779 -0.039819 13 1 0 0.907758 -1.281036 2.367171 14 1 0 0.906936 1.279216 2.367858 15 6 0 -1.479127 -1.148810 -0.177840 16 6 0 -0.127026 -0.769900 -0.765070 17 6 0 -0.126734 0.769512 -0.765406 18 6 0 -1.479722 1.149289 -0.180805 19 8 0 -2.205620 0.000427 0.109559 20 8 0 -1.922251 2.241840 0.031115 21 8 0 -1.924078 -2.241176 0.029939 22 1 0 -0.063272 -1.197865 -1.772032 23 1 0 -0.061624 1.197073 -1.772436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835770 0.8934681 0.6622743 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 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 830.1154123047 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 -0.000753 0.000087 Ang= -0.09 deg. 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. 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) = -612.758278487 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036769 -0.000145130 -0.000098009 2 6 0.000056293 0.000179145 0.000097117 3 6 -0.000017738 -0.000121709 0.000139051 4 6 0.000055263 0.000157795 -0.000100709 5 1 0.000044871 -0.000177501 -0.000050669 6 1 0.000048521 0.000174143 -0.000057377 7 6 0.000152016 -0.000533586 -0.000053707 8 1 -0.000023794 0.000065571 0.000203979 9 1 -0.000029566 0.000018857 -0.000135960 10 6 0.000185254 0.000501263 -0.000021286 11 1 -0.000029811 -0.000063888 0.000203229 12 1 -0.000016986 -0.000021112 -0.000146816 13 1 -0.000007321 0.000290830 -0.000142343 14 1 -0.000011876 -0.000290155 -0.000147835 15 6 0.000192355 -0.000007834 -0.001730138 16 6 -0.000211341 -0.000175922 0.000724456 17 6 -0.000393914 0.000192860 0.000374792 18 6 0.000698875 -0.000036099 -0.000506603 19 8 -0.000655613 0.000006243 0.000792926 20 8 -0.000068309 -0.000323148 -0.000003651 21 8 0.000127640 0.000346901 0.000458135 22 1 -0.000115184 -0.000003327 0.000123052 23 1 -0.000016404 -0.000034198 0.000078366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730138 RMS 0.000328021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527114 RMS 0.000136123 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.33D-05 DEPred=-7.19D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 7.2085D-01 1.3808D-01 Trust test= 1.02D+00 RLast= 4.60D-02 DXMaxT set to 4.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00350 0.00560 0.00821 0.00982 0.01232 Eigenvalues --- 0.01242 0.01709 0.01956 0.01970 0.02769 Eigenvalues --- 0.03073 0.03670 0.04165 0.04422 0.04481 Eigenvalues --- 0.04749 0.04833 0.04932 0.04981 0.05436 Eigenvalues --- 0.05695 0.06424 0.07358 0.07495 0.07751 Eigenvalues --- 0.07873 0.08139 0.08450 0.09605 0.10459 Eigenvalues --- 0.12228 0.15661 0.15999 0.16256 0.18630 Eigenvalues --- 0.21186 0.23873 0.24689 0.25000 0.25274 Eigenvalues --- 0.25690 0.25793 0.27212 0.28084 0.28165 Eigenvalues --- 0.29368 0.30048 0.31024 0.35511 0.35619 Eigenvalues --- 0.35773 0.35793 0.35803 0.35857 0.36024 Eigenvalues --- 0.36270 0.37106 0.37846 0.44048 0.47354 Eigenvalues --- 0.55723 1.10274 1.10379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.23874873D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99811 0.00189 Iteration 1 RMS(Cart)= 0.00272425 RMS(Int)= 0.00003702 Iteration 2 RMS(Cart)= 0.00002470 RMS(Int)= 0.00002955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86043 -0.00028 0.00001 -0.00226 -0.00225 2.85818 R2 2.53112 -0.00033 0.00000 -0.00015 -0.00015 2.53097 R3 2.05343 -0.00028 0.00000 -0.00055 -0.00055 2.05288 R4 2.06535 -0.00018 0.00000 0.00005 0.00005 2.06540 R5 2.93875 0.00008 0.00000 -0.00038 -0.00037 2.93838 R6 2.94676 0.00008 0.00001 -0.00093 -0.00092 2.94584 R7 2.86047 -0.00032 0.00001 -0.00240 -0.00239 2.85808 R8 2.06535 -0.00018 0.00000 0.00004 0.00004 2.06539 R9 2.93870 0.00008 0.00000 -0.00020 -0.00020 2.93850 R10 2.94682 0.00002 0.00001 -0.00106 -0.00106 2.94576 R11 2.05343 -0.00028 0.00000 -0.00056 -0.00056 2.05288 R12 2.07302 -0.00017 0.00000 0.00027 0.00027 2.07328 R13 2.06794 -0.00008 0.00000 0.00032 0.00032 2.06826 R14 2.94447 -0.00045 0.00001 -0.00368 -0.00367 2.94080 R15 2.07302 -0.00017 0.00000 0.00027 0.00027 2.07328 R16 2.06794 -0.00008 0.00000 0.00033 0.00033 2.06827 R17 2.87623 -0.00037 0.00001 -0.00315 -0.00311 2.87312 R18 2.62606 0.00013 -0.00001 0.00168 0.00170 2.62776 R19 2.26327 -0.00029 0.00000 0.00062 0.00062 2.26389 R20 2.90907 -0.00014 0.00000 0.00012 0.00011 2.90918 R21 2.07112 -0.00012 0.00000 0.00043 0.00043 2.07155 R22 2.87621 -0.00038 0.00001 -0.00313 -0.00315 2.87306 R23 2.07109 -0.00008 0.00000 0.00051 0.00050 2.07159 R24 2.62606 0.00012 -0.00001 0.00169 0.00167 2.62772 R25 2.26327 -0.00027 0.00000 0.00064 0.00063 2.26390 A1 1.99855 0.00003 0.00000 -0.00013 -0.00013 1.99842 A2 2.11731 0.00015 0.00000 0.00201 0.00201 2.11932 A3 2.16731 -0.00018 0.00000 -0.00189 -0.00188 2.16543 A4 1.96549 0.00003 0.00000 0.00071 0.00071 1.96620 A5 1.88659 -0.00002 -0.00001 0.00153 0.00152 1.88811 A6 1.88944 -0.00001 0.00000 0.00034 0.00034 1.88978 A7 1.94708 -0.00005 0.00000 -0.00071 -0.00072 1.94636 A8 1.91439 -0.00005 0.00000 -0.00053 -0.00053 1.91385 A9 1.85677 0.00011 0.00001 -0.00141 -0.00140 1.85537 A10 1.96553 0.00002 0.00000 0.00059 0.00059 1.96612 A11 1.88652 -0.00001 -0.00001 0.00167 0.00167 1.88818 A12 1.88973 0.00000 0.00000 -0.00059 -0.00059 1.88914 A13 1.94705 -0.00004 0.00000 -0.00057 -0.00057 1.94648 A14 1.91437 -0.00004 0.00000 -0.00055 -0.00055 1.91383 A15 1.85655 0.00008 0.00001 -0.00061 -0.00061 1.85595 A16 1.99859 0.00001 0.00000 -0.00026 -0.00026 1.99833 A17 2.16729 -0.00017 0.00000 -0.00180 -0.00180 2.16549 A18 2.11729 0.00016 0.00000 0.00207 0.00206 2.11936 A19 1.91242 -0.00008 0.00000 -0.00047 -0.00047 1.91195 A20 1.90280 0.00004 0.00000 -0.00030 -0.00030 1.90250 A21 1.91073 0.00000 0.00000 0.00031 0.00030 1.91103 A22 1.86793 -0.00005 0.00001 -0.00243 -0.00243 1.86551 A23 1.93534 0.00009 0.00000 0.00150 0.00150 1.93684 A24 1.93395 0.00000 -0.00001 0.00131 0.00131 1.93526 A25 1.91083 -0.00003 0.00000 -0.00003 -0.00003 1.91081 A26 1.91247 -0.00008 0.00000 -0.00068 -0.00068 1.91179 A27 1.90268 0.00006 0.00000 0.00010 0.00010 1.90278 A28 1.93539 0.00010 0.00000 0.00134 0.00134 1.93672 A29 1.93387 0.00000 0.00000 0.00160 0.00159 1.93547 A30 1.86792 -0.00005 0.00001 -0.00240 -0.00239 1.86553 A31 1.91594 0.00031 0.00000 0.00066 0.00052 1.91645 A32 2.24469 0.00006 0.00000 0.00005 -0.00018 2.24450 A33 2.12255 -0.00037 -0.00001 -0.00053 -0.00077 2.12178 A34 1.95996 0.00028 -0.00001 0.00497 0.00496 1.96492 A35 1.91619 -0.00010 0.00000 -0.00042 -0.00044 1.91575 A36 1.90801 -0.00003 0.00000 -0.00144 -0.00143 1.90658 A37 1.82265 -0.00005 0.00000 0.00045 0.00046 1.82312 A38 1.88488 -0.00015 0.00001 -0.00408 -0.00407 1.88081 A39 1.97172 0.00007 0.00000 0.00072 0.00071 1.97244 A40 1.91619 -0.00003 0.00000 -0.00049 -0.00048 1.91571 A41 1.96056 0.00015 -0.00001 0.00303 0.00303 1.96359 A42 1.90787 -0.00005 0.00000 -0.00111 -0.00110 1.90677 A43 1.82272 -0.00004 0.00000 0.00030 0.00028 1.82300 A44 1.97179 0.00002 0.00000 0.00059 0.00058 1.97237 A45 1.88430 -0.00003 0.00001 -0.00217 -0.00216 1.88214 A46 1.91592 0.00031 0.00000 0.00067 0.00063 1.91655 A47 2.24470 0.00006 0.00000 -0.00006 -0.00004 2.24465 A48 2.12256 -0.00036 -0.00001 -0.00064 -0.00063 2.12193 A49 1.94701 -0.00053 0.00000 -0.00147 -0.00146 1.94555 D1 -3.11713 -0.00003 0.00000 -0.00115 -0.00115 -3.11829 D2 1.00704 0.00003 0.00001 -0.00182 -0.00181 1.00522 D3 -0.99752 -0.00009 0.00000 -0.00113 -0.00113 -0.99865 D4 0.02783 -0.00002 0.00000 -0.00070 -0.00070 0.02713 D5 -2.13119 0.00004 0.00000 -0.00137 -0.00136 -2.13255 D6 2.14745 -0.00008 0.00000 -0.00068 -0.00068 2.14677 D7 -0.00039 0.00000 0.00000 0.00130 0.00130 0.00091 D8 -3.13799 0.00001 0.00000 0.00005 0.00005 -3.13794 D9 3.13772 -0.00001 0.00000 0.00084 0.00084 3.13856 D10 0.00012 0.00000 0.00000 -0.00040 -0.00040 -0.00028 D11 -0.95358 0.00000 -0.00001 -0.00011 -0.00011 -0.95369 D12 -3.07972 -0.00006 0.00000 -0.00131 -0.00132 -3.08104 D13 1.16452 0.00002 -0.00001 0.00190 0.00189 1.16641 D14 -3.12366 0.00001 0.00000 -0.00161 -0.00161 -3.12527 D15 1.03338 -0.00004 0.00001 -0.00282 -0.00281 1.03057 D16 -1.00556 0.00003 0.00000 0.00040 0.00040 -1.00516 D17 1.07236 0.00004 -0.00001 0.00032 0.00031 1.07267 D18 -1.05378 -0.00002 0.00000 -0.00089 -0.00089 -1.05467 D19 -3.09272 0.00006 -0.00001 0.00233 0.00232 -3.09040 D20 -1.07039 -0.00001 0.00001 -0.00511 -0.00512 -1.07551 D21 0.94911 0.00003 0.00000 -0.00185 -0.00185 0.94726 D22 3.12115 0.00002 0.00000 -0.00220 -0.00221 3.11894 D23 1.08046 -0.00001 0.00000 -0.00435 -0.00436 1.07610 D24 3.09996 0.00003 0.00000 -0.00109 -0.00109 3.09887 D25 -1.01118 0.00002 -0.00001 -0.00144 -0.00145 -1.01263 D26 -3.09442 -0.00004 0.00001 -0.00634 -0.00634 -3.10076 D27 -1.07492 0.00000 0.00000 -0.00308 -0.00307 -1.07798 D28 1.09713 -0.00001 0.00000 -0.00343 -0.00343 1.09370 D29 3.11752 0.00003 0.00000 -0.00021 -0.00021 3.11732 D30 -0.02794 0.00003 0.00000 0.00099 0.00099 -0.02694 D31 -1.00671 -0.00001 -0.00001 0.00067 0.00066 -1.00605 D32 2.13101 -0.00002 0.00000 0.00187 0.00187 2.13288 D33 0.99769 0.00007 0.00000 0.00051 0.00051 0.99820 D34 -2.14777 0.00006 0.00000 0.00171 0.00171 -2.14606 D35 3.08028 0.00006 0.00000 -0.00019 -0.00019 3.08009 D36 -1.16391 -0.00002 0.00001 -0.00355 -0.00354 -1.16746 D37 0.95429 0.00000 0.00001 -0.00194 -0.00194 0.95236 D38 -1.03285 0.00005 -0.00001 0.00136 0.00135 -1.03150 D39 1.00614 -0.00003 0.00000 -0.00201 -0.00200 1.00414 D40 3.12435 -0.00001 0.00000 -0.00039 -0.00040 3.12395 D41 1.05414 0.00003 0.00000 -0.00001 -0.00001 1.05413 D42 3.09313 -0.00006 0.00001 -0.00337 -0.00336 3.08977 D43 -1.07185 -0.00003 0.00000 -0.00176 -0.00175 -1.07360 D44 -0.94756 -0.00002 0.00000 -0.00312 -0.00311 -0.95068 D45 1.07238 0.00000 -0.00001 -0.00125 -0.00126 1.07111 D46 -3.11960 0.00001 0.00000 -0.00278 -0.00278 -3.12238 D47 -3.09864 -0.00002 0.00000 -0.00313 -0.00312 -3.10176 D48 -1.07870 -0.00001 -0.00001 -0.00125 -0.00127 -1.07997 D49 1.01250 0.00001 0.00000 -0.00279 -0.00279 1.00972 D50 1.07641 0.00000 0.00000 -0.00178 -0.00178 1.07463 D51 3.09635 0.00002 -0.00001 0.00009 0.00007 3.09643 D52 -1.09563 0.00004 0.00000 -0.00144 -0.00145 -1.09707 D53 -0.00055 0.00001 0.00000 0.00161 0.00161 0.00107 D54 2.11177 -0.00005 0.00000 0.00161 0.00160 2.11337 D55 -2.09971 -0.00005 0.00000 0.00050 0.00050 -2.09921 D56 -2.11271 0.00005 0.00001 0.00103 0.00104 -2.11167 D57 -0.00039 0.00000 0.00000 0.00103 0.00103 0.00064 D58 2.07132 0.00000 0.00001 -0.00008 -0.00007 2.07124 D59 2.09874 0.00005 0.00000 0.00226 0.00227 2.10101 D60 -2.07213 0.00000 0.00000 0.00226 0.00225 -2.06987 D61 -0.00042 0.00000 0.00000 0.00115 0.00115 0.00073 D62 2.09489 -0.00020 -0.00001 -0.01288 -0.01289 2.08200 D63 0.01960 -0.00019 0.00000 -0.01524 -0.01525 0.00435 D64 -2.08325 -0.00017 0.00000 -0.01432 -0.01433 -2.09757 D65 -1.05218 0.00022 0.00002 0.02486 0.02489 -1.02730 D66 -3.12748 0.00023 0.00003 0.02250 0.02253 -3.10495 D67 1.05286 0.00024 0.00003 0.02342 0.02345 1.07631 D68 -0.03169 0.00022 0.00000 0.01962 0.01961 -0.01208 D69 3.11494 -0.00016 -0.00003 -0.01501 -0.01504 3.09990 D70 -0.00107 -0.00001 0.00000 0.00343 0.00343 0.00236 D71 -2.10658 -0.00015 0.00002 -0.00006 -0.00005 -2.10663 D72 2.13344 -0.00009 0.00001 0.00206 0.00207 2.13550 D73 2.10370 0.00023 -0.00001 0.00934 0.00933 2.11303 D74 -0.00181 0.00010 0.00000 0.00584 0.00585 0.00404 D75 -2.04498 0.00015 -0.00001 0.00797 0.00797 -2.03702 D76 -2.13569 0.00006 0.00000 0.00510 0.00510 -2.13060 D77 2.04199 -0.00008 0.00001 0.00160 0.00161 2.04360 D78 -0.00119 -0.00002 0.00000 0.00372 0.00373 0.00254 D79 -2.09212 0.00000 0.00000 0.00398 0.00399 -2.08814 D80 1.04550 -0.00002 -0.00001 -0.00308 -0.00308 1.04241 D81 -0.01647 0.00002 -0.00001 0.00516 0.00516 -0.01131 D82 3.12115 -0.00001 -0.00001 -0.00190 -0.00191 3.11924 D83 2.08620 0.00000 -0.00001 0.00494 0.00493 2.09113 D84 -1.05937 -0.00002 -0.00001 -0.00213 -0.00214 -1.06150 D85 0.03044 -0.00015 0.00001 -0.01559 -0.01558 0.01486 D86 -3.10751 -0.00013 0.00001 -0.00911 -0.00909 -3.11660 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.021931 0.001800 NO RMS Displacement 0.002727 0.001200 NO Predicted change in Energy=-2.565176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927891 -0.669272 1.481817 2 6 0 1.048037 -1.296643 0.110840 3 6 0 1.049098 1.297035 0.110691 4 6 0 0.929081 0.670060 1.481800 5 1 0 1.022631 2.389181 0.143496 6 1 0 1.020574 -2.388764 0.143755 7 6 0 2.358647 0.777581 -0.547521 8 1 0 2.436502 1.169661 -1.569243 9 1 0 3.216428 1.167928 0.009002 10 6 0 2.358458 -0.778624 -0.546606 11 1 0 2.436876 -1.171805 -1.567863 12 1 0 3.215673 -1.168736 0.010960 13 1 0 0.851959 -1.277767 2.378532 14 1 0 0.853979 1.278767 2.378438 15 6 0 -1.487753 -1.149723 -0.220979 16 6 0 -0.123027 -0.769063 -0.772534 17 6 0 -0.123628 0.770407 -0.770971 18 6 0 -1.486425 1.148693 -0.213136 19 8 0 -2.216080 -0.001055 0.068391 20 8 0 -1.932787 2.241157 -0.006991 21 8 0 -1.928886 -2.242707 -0.006528 22 1 0 -0.037723 -1.196551 -1.778349 23 1 0 -0.041210 1.199947 -1.776179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512484 0.000000 3 C 2.400217 2.593678 0.000000 4 C 1.339332 2.400334 1.512429 0.000000 5 H 3.339792 3.686056 1.092959 2.180639 0.000000 6 H 2.180746 1.092962 3.686058 3.339931 4.777945 7 C 2.873788 2.540382 1.554989 2.484625 2.204471 8 H 3.868662 3.291378 2.182496 3.439591 2.533720 9 H 3.283578 3.284266 2.173551 2.765675 2.514416 10 C 2.484549 1.554922 2.540634 2.873367 3.506517 11 H 3.439494 2.182315 3.292208 3.868637 4.196362 12 H 2.765290 2.173702 3.283903 3.282232 4.181599 13 H 1.086337 2.276231 3.436797 2.145718 4.297792 14 H 2.145751 3.436916 2.276199 1.086335 2.501285 15 C 2.994276 2.561625 3.540091 3.471621 4.354160 16 C 2.489275 1.558872 2.534310 2.874027 3.482262 17 C 2.872877 2.534381 1.558830 2.488623 2.184167 18 C 3.465081 3.536684 2.560419 2.989410 2.821587 19 O 3.511245 3.512095 3.514003 3.512856 4.025930 20 O 4.344033 4.627659 3.129993 3.588194 2.962946 21 O 3.584975 3.125842 4.627300 4.343652 5.494392 22 H 3.440803 2.181268 3.311740 3.879114 4.204201 23 H 3.879134 3.313649 2.181393 3.440447 2.496234 6 7 8 9 10 6 H 0.000000 7 C 3.506286 0.000000 8 H 4.195426 1.097135 0.000000 9 H 4.182104 1.094475 1.760439 0.000000 10 C 2.204333 1.556206 2.201747 2.198609 0.000000 11 H 2.533088 2.201664 2.341466 2.927209 1.097135 12 H 2.514868 2.198760 2.927840 2.336666 1.094479 13 H 2.501394 3.880251 4.907709 4.145698 3.327930 14 H 4.297946 3.328130 4.254465 3.347787 3.879717 15 C 2.821339 4.314617 4.753644 5.249163 3.877768 16 C 2.184225 2.932822 3.308260 3.938870 2.491767 17 C 3.482281 2.492322 2.711255 3.452876 2.934380 18 C 4.350404 3.877385 4.150761 4.708135 4.313801 19 O 4.022780 4.681212 5.069412 5.557174 4.680730 20 O 5.493745 4.566249 4.762291 5.259894 5.274945 21 O 2.956896 5.272357 5.756991 6.173081 4.562515 22 H 2.497168 3.339869 3.429937 4.401691 2.726451 23 H 4.206231 2.728975 2.486522 3.714848 3.344398 11 12 13 14 15 11 H 0.000000 12 H 1.760459 0.000000 13 H 4.254083 3.347302 0.000000 14 H 4.907561 4.144011 2.556534 0.000000 15 C 4.149372 4.709179 3.499729 4.258901 0.000000 16 C 2.710692 3.452610 3.337453 3.882882 1.520391 17 C 3.311102 3.939876 3.881515 3.336603 2.418724 18 C 4.755237 5.246944 4.251176 3.494376 2.298430 19 O 5.069317 5.556142 4.047173 4.049632 1.390552 20 O 5.760085 6.175300 5.082161 3.792430 3.426648 21 O 4.758621 5.255493 3.788499 5.082635 1.197999 22 H 2.483657 3.713082 4.251799 4.919472 2.128422 23 H 3.436497 4.405884 4.919192 4.250696 3.167347 16 17 18 19 20 16 C 0.000000 17 C 1.539471 0.000000 18 C 2.418588 1.520360 0.000000 19 O 2.382826 2.382864 1.390531 0.000000 20 O 3.594817 2.453533 1.198003 2.261295 0.000000 21 O 2.453470 3.594744 3.426376 2.261215 4.483866 22 H 1.096215 2.211586 3.169984 3.095949 4.306601 23 H 2.211561 1.096240 2.129408 3.094335 2.791453 21 22 23 21 O 0.000000 22 H 2.794690 0.000000 23 H 4.306606 2.396502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963757 -0.668253 1.471004 2 6 0 1.060069 -1.296318 0.098464 3 6 0 1.060878 1.297360 0.096969 4 6 0 0.964818 0.671078 1.470281 5 1 0 1.034881 2.389520 0.129671 6 1 0 1.033288 -2.388424 0.132411 7 6 0 2.358815 0.777682 -0.583683 8 1 0 2.418826 1.169244 -1.606807 9 1 0 3.226120 1.168390 -0.042384 10 6 0 2.358791 -0.778522 -0.581970 11 1 0 2.419449 -1.172220 -1.604235 12 1 0 3.225624 -1.168274 -0.039218 13 1 0 0.903512 -1.276295 2.369217 14 1 0 0.905284 1.280239 2.367779 15 6 0 -1.481129 -1.149789 -0.189218 16 6 0 -0.126253 -0.769294 -0.764651 17 6 0 -0.126974 0.770177 -0.763866 18 6 0 -1.479886 1.148631 -0.182576 19 8 0 -2.204417 -0.001037 0.112205 20 8 0 -1.922695 2.241162 0.030753 21 8 0 -1.918356 -2.242701 0.033443 22 1 0 -0.058437 -1.197290 -1.771581 23 1 0 -0.062116 1.199209 -1.770577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834960 0.8943131 0.6628047 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 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 830.3033686540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 0.000108 -0.000205 Ang= 0.04 deg. 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. 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) = -612.758246682 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193440 0.000188986 0.000323076 2 6 -0.000338983 -0.000647790 0.000014338 3 6 -0.000169485 0.000521851 -0.000077480 4 6 0.000139324 -0.000218165 0.000329754 5 1 0.000058803 -0.000177037 -0.000008311 6 1 0.000045178 0.000185694 0.000005349 7 6 0.000511272 0.000412503 -0.000084525 8 1 -0.000143538 -0.000085585 0.000203843 9 1 -0.000108255 -0.000123690 -0.000034393 10 6 0.000442349 -0.000341054 -0.000153645 11 1 -0.000126674 0.000081428 0.000205966 12 1 -0.000133587 0.000131687 -0.000009983 13 1 -0.000029997 0.000019113 -0.000102589 14 1 -0.000019827 -0.000022259 -0.000090206 15 6 0.001073854 -0.000240952 0.003744626 16 6 -0.000635023 -0.000052657 -0.001732038 17 6 -0.000203151 0.000020062 -0.000928239 18 6 -0.000079598 0.000350981 0.000995507 19 8 -0.000562760 -0.000000253 -0.001072245 20 8 0.000052598 -0.000794192 -0.000309585 21 8 -0.000401003 0.000711275 -0.001345717 22 1 0.000330839 0.000304247 0.000019070 23 1 0.000104223 -0.000224194 0.000107426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744626 RMS 0.000635558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798962 RMS 0.000198389 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.18D-05 DEPred=-2.57D-05 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.30D-02 DXMaxT set to 2.14D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00352 0.00561 0.00797 0.01107 0.01237 Eigenvalues --- 0.01708 0.01946 0.01966 0.02411 0.02699 Eigenvalues --- 0.03246 0.03683 0.04038 0.04403 0.04508 Eigenvalues --- 0.04781 0.04870 0.04937 0.05022 0.05457 Eigenvalues --- 0.05716 0.06408 0.07115 0.07535 0.07759 Eigenvalues --- 0.07981 0.08266 0.08434 0.09632 0.10456 Eigenvalues --- 0.12203 0.15288 0.16000 0.16295 0.18655 Eigenvalues --- 0.20567 0.23893 0.24615 0.24831 0.24993 Eigenvalues --- 0.25685 0.25862 0.26944 0.27816 0.28087 Eigenvalues --- 0.29372 0.30300 0.31668 0.35393 0.35511 Eigenvalues --- 0.35695 0.35777 0.35802 0.35819 0.36024 Eigenvalues --- 0.36048 0.37106 0.37293 0.43556 0.47356 Eigenvalues --- 0.55018 1.09001 1.10370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.06680295D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30928 0.73951 -0.04880 Iteration 1 RMS(Cart)= 0.00236207 RMS(Int)= 0.00001823 Iteration 2 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85818 0.00024 0.00137 -0.00070 0.00066 2.85885 R2 2.53097 -0.00004 0.00011 -0.00032 -0.00021 2.53076 R3 2.05288 -0.00009 0.00037 -0.00058 -0.00021 2.05267 R4 2.06540 -0.00019 0.00001 -0.00041 -0.00040 2.06500 R5 2.93838 0.00020 0.00017 0.00032 0.00050 2.93887 R6 2.94584 0.00025 0.00045 0.00034 0.00079 2.94663 R7 2.85808 0.00031 0.00147 -0.00072 0.00075 2.85883 R8 2.06539 -0.00018 0.00001 -0.00041 -0.00040 2.06500 R9 2.93850 0.00017 0.00005 0.00034 0.00039 2.93890 R10 2.94576 0.00038 0.00054 0.00031 0.00086 2.94662 R11 2.05288 -0.00008 0.00038 -0.00058 -0.00021 2.05267 R12 2.07328 -0.00024 -0.00011 -0.00042 -0.00053 2.07275 R13 2.06826 -0.00014 -0.00017 -0.00017 -0.00034 2.06791 R14 2.94080 0.00027 0.00228 -0.00139 0.00089 2.94169 R15 2.07328 -0.00024 -0.00011 -0.00042 -0.00053 2.07275 R16 2.06827 -0.00015 -0.00018 -0.00017 -0.00035 2.06792 R17 2.87312 0.00027 0.00187 -0.00096 0.00091 2.87403 R18 2.62776 -0.00022 -0.00100 0.00030 -0.00071 2.62706 R19 2.26389 -0.00074 -0.00032 -0.00024 -0.00057 2.26332 R20 2.90918 -0.00025 0.00001 -0.00049 -0.00048 2.90870 R21 2.07155 -0.00011 -0.00022 -0.00019 -0.00041 2.07114 R22 2.87306 0.00029 0.00190 -0.00096 0.00095 2.87402 R23 2.07159 -0.00018 -0.00028 -0.00017 -0.00045 2.07114 R24 2.62772 -0.00022 -0.00098 0.00030 -0.00068 2.62704 R25 2.26390 -0.00080 -0.00033 -0.00024 -0.00058 2.26332 A1 1.99842 0.00001 0.00009 -0.00010 0.00000 1.99842 A2 2.11932 -0.00004 -0.00127 0.00093 -0.00033 2.11899 A3 2.16543 0.00004 0.00117 -0.00083 0.00034 2.16577 A4 1.96620 0.00002 -0.00043 0.00027 -0.00016 1.96604 A5 1.88811 -0.00010 -0.00086 -0.00003 -0.00089 1.88722 A6 1.88978 0.00000 -0.00027 0.00012 -0.00015 1.88963 A7 1.94636 0.00001 0.00051 -0.00058 -0.00008 1.94629 A8 1.91385 0.00006 0.00032 -0.00009 0.00024 1.91409 A9 1.85537 0.00001 0.00077 0.00033 0.00109 1.85647 A10 1.96612 0.00003 -0.00035 0.00026 -0.00009 1.96603 A11 1.88818 -0.00010 -0.00096 0.00001 -0.00095 1.88723 A12 1.88914 -0.00002 0.00039 -0.00001 0.00038 1.88952 A13 1.94648 -0.00001 0.00040 -0.00057 -0.00017 1.94631 A14 1.91383 0.00004 0.00033 -0.00008 0.00026 1.91408 A15 1.85595 0.00007 0.00020 0.00042 0.00062 1.85657 A16 1.99833 0.00004 0.00019 -0.00011 0.00007 1.99840 A17 2.16549 0.00001 0.00111 -0.00082 0.00029 2.16578 A18 2.11936 -0.00005 -0.00130 0.00094 -0.00036 2.11899 A19 1.91195 -0.00006 0.00037 -0.00087 -0.00050 1.91145 A20 1.90250 0.00005 0.00012 0.00036 0.00047 1.90297 A21 1.91103 -0.00004 -0.00018 -0.00003 -0.00020 1.91082 A22 1.86551 0.00004 0.00148 -0.00066 0.00082 1.86632 A23 1.93684 0.00001 -0.00096 0.00078 -0.00017 1.93666 A24 1.93526 0.00000 -0.00077 0.00039 -0.00039 1.93487 A25 1.91081 0.00002 0.00006 -0.00008 -0.00002 1.91078 A26 1.91179 -0.00005 0.00052 -0.00090 -0.00037 1.91141 A27 1.90278 0.00001 -0.00017 0.00042 0.00026 1.90303 A28 1.93672 -0.00001 -0.00084 0.00076 -0.00008 1.93664 A29 1.93547 -0.00001 -0.00098 0.00042 -0.00056 1.93491 A30 1.86553 0.00005 0.00145 -0.00066 0.00080 1.86633 A31 1.91645 0.00015 -0.00046 0.00109 0.00065 1.91711 A32 2.24450 0.00015 0.00010 0.00031 0.00044 2.24494 A33 2.12178 -0.00027 0.00067 -0.00134 -0.00065 2.12113 A34 1.96492 -0.00027 -0.00322 0.00166 -0.00156 1.96336 A35 1.91575 0.00014 0.00029 -0.00022 0.00007 1.91583 A36 1.90658 0.00002 0.00089 -0.00034 0.00054 1.90712 A37 1.82312 -0.00007 -0.00025 -0.00020 -0.00044 1.82268 A38 1.88081 0.00035 0.00256 -0.00034 0.00222 1.88303 A39 1.97244 -0.00017 -0.00040 -0.00051 -0.00091 1.97153 A40 1.91571 -0.00001 0.00032 -0.00021 0.00010 1.91581 A41 1.96359 0.00002 -0.00184 0.00137 -0.00047 1.96312 A42 1.90677 0.00006 0.00065 -0.00027 0.00038 1.90715 A43 1.82300 -0.00010 -0.00011 -0.00023 -0.00033 1.82266 A44 1.97237 -0.00007 -0.00030 -0.00055 -0.00085 1.97153 A45 1.88214 0.00009 0.00119 -0.00007 0.00112 1.88326 A46 1.91655 0.00016 -0.00054 0.00111 0.00057 1.91712 A47 2.24465 0.00012 0.00000 0.00029 0.00027 2.24492 A48 2.12193 -0.00028 0.00057 -0.00133 -0.00078 2.12115 A49 1.94555 -0.00015 0.00107 -0.00178 -0.00070 1.94485 D1 -3.11829 0.00002 0.00081 -0.00049 0.00031 -3.11797 D2 1.00522 0.00006 0.00107 0.00009 0.00116 1.00638 D3 -0.99865 0.00011 0.00075 -0.00034 0.00041 -0.99824 D4 0.02713 -0.00005 0.00056 -0.00149 -0.00093 0.02619 D5 -2.13255 -0.00001 0.00082 -0.00091 -0.00009 -2.13264 D6 2.14677 0.00004 0.00050 -0.00134 -0.00084 2.14593 D7 0.00091 0.00000 -0.00092 0.00016 -0.00075 0.00015 D8 -3.13794 -0.00007 0.00004 -0.00109 -0.00105 -3.13899 D9 3.13856 0.00007 -0.00067 0.00120 0.00053 3.13910 D10 -0.00028 0.00000 0.00029 -0.00005 0.00024 -0.00005 D11 -0.95369 -0.00005 0.00025 -0.00034 -0.00009 -0.95378 D12 -3.08104 0.00000 0.00093 -0.00067 0.00026 -3.08078 D13 1.16641 -0.00004 -0.00102 0.00039 -0.00063 1.16578 D14 -3.12527 -0.00001 0.00106 -0.00028 0.00079 -3.12448 D15 1.03057 0.00003 0.00174 -0.00060 0.00114 1.03171 D16 -1.00516 -0.00001 -0.00021 0.00045 0.00025 -1.00492 D17 1.07267 -0.00009 -0.00009 -0.00005 -0.00014 1.07254 D18 -1.05467 -0.00005 0.00059 -0.00037 0.00022 -1.05446 D19 -3.09040 -0.00009 -0.00136 0.00068 -0.00068 -3.09108 D20 -1.07551 0.00009 0.00339 -0.00072 0.00267 -1.07284 D21 0.94726 -0.00007 0.00134 -0.00010 0.00124 0.94850 D22 3.11894 -0.00018 0.00163 -0.00112 0.00051 3.11945 D23 1.07610 0.00015 0.00289 -0.00036 0.00253 1.07863 D24 3.09887 -0.00001 0.00084 0.00026 0.00109 3.09997 D25 -1.01263 -0.00012 0.00113 -0.00076 0.00037 -1.01226 D26 -3.10076 0.00020 0.00413 -0.00091 0.00322 -3.09754 D27 -1.07798 0.00004 0.00208 -0.00029 0.00178 -1.07620 D28 1.09370 -0.00007 0.00237 -0.00131 0.00106 1.09475 D29 3.11732 -0.00002 0.00016 0.00033 0.00049 3.11781 D30 -0.02694 0.00004 -0.00076 0.00154 0.00078 -0.02616 D31 -1.00605 -0.00009 -0.00026 -0.00021 -0.00047 -1.00652 D32 2.13288 -0.00003 -0.00118 0.00100 -0.00018 2.13270 D33 0.99820 -0.00007 -0.00031 0.00028 -0.00003 0.99817 D34 -2.14606 -0.00001 -0.00123 0.00149 0.00025 -2.14580 D35 3.08009 -0.00001 0.00014 0.00040 0.00054 3.08063 D36 -1.16746 0.00004 0.00219 -0.00068 0.00151 -1.16595 D37 0.95236 0.00005 0.00120 0.00001 0.00120 0.95356 D38 -1.03150 -0.00005 -0.00071 0.00035 -0.00035 -1.03185 D39 1.00414 0.00000 0.00134 -0.00073 0.00062 1.00476 D40 3.12395 0.00000 0.00035 -0.00004 0.00031 3.12426 D41 1.05413 0.00003 0.00004 0.00020 0.00025 1.05438 D42 3.08977 0.00008 0.00209 -0.00088 0.00122 3.09099 D43 -1.07360 0.00008 0.00111 -0.00019 0.00091 -1.07269 D44 -0.95068 0.00006 0.00217 -0.00058 0.00159 -0.94908 D45 1.07111 -0.00006 0.00113 -0.00017 0.00096 1.07208 D46 -3.12238 0.00011 0.00190 0.00044 0.00233 -3.12005 D47 -3.10176 0.00001 0.00214 -0.00084 0.00130 -3.10047 D48 -1.07997 -0.00011 0.00110 -0.00043 0.00067 -1.07930 D49 1.00972 0.00006 0.00186 0.00018 0.00204 1.01175 D50 1.07463 -0.00004 0.00136 -0.00036 0.00099 1.07562 D51 3.09643 -0.00015 0.00032 0.00004 0.00036 3.09679 D52 -1.09707 0.00001 0.00108 0.00065 0.00173 -1.09534 D53 0.00107 -0.00002 -0.00114 0.00025 -0.00089 0.00018 D54 2.11337 -0.00009 -0.00100 -0.00043 -0.00142 2.11195 D55 -2.09921 -0.00003 -0.00035 -0.00049 -0.00084 -2.10005 D56 -2.11167 0.00007 -0.00087 0.00086 -0.00002 -2.11168 D57 0.00064 0.00001 -0.00073 0.00018 -0.00055 0.00009 D58 2.07124 0.00006 -0.00008 0.00012 0.00003 2.07128 D59 2.10101 0.00002 -0.00160 0.00093 -0.00068 2.10033 D60 -2.06987 -0.00005 -0.00146 0.00025 -0.00121 -2.07108 D61 0.00073 0.00000 -0.00081 0.00019 -0.00063 0.00010 D62 2.08200 0.00045 0.00907 -0.00024 0.00884 2.09085 D63 0.00435 0.00047 0.01057 -0.00073 0.00984 0.01419 D64 -2.09757 0.00053 0.00991 0.00013 0.01004 -2.08753 D65 -1.02730 -0.00070 -0.01777 -0.00220 -0.01998 -1.04727 D66 -3.10495 -0.00068 -0.01628 -0.00269 -0.01897 -3.12392 D67 1.07631 -0.00061 -0.01694 -0.00183 -0.01878 1.05753 D68 -0.01208 -0.00055 -0.01347 0.00033 -0.01314 -0.02521 D69 3.09990 0.00051 0.01115 0.00216 0.01330 3.11319 D70 0.00236 0.00003 -0.00243 0.00047 -0.00196 0.00041 D71 -2.10663 0.00007 -0.00036 -0.00091 -0.00127 -2.10789 D72 2.13550 0.00005 -0.00156 -0.00042 -0.00198 2.13352 D73 2.11303 -0.00026 -0.00623 0.00221 -0.00402 2.10901 D74 0.00404 -0.00022 -0.00416 0.00083 -0.00333 0.00071 D75 -2.03702 -0.00023 -0.00536 0.00132 -0.00404 -2.04106 D76 -2.13060 0.00003 -0.00351 0.00143 -0.00208 -2.13268 D77 2.04360 0.00006 -0.00144 0.00004 -0.00139 2.04221 D78 0.00254 0.00005 -0.00264 0.00054 -0.00210 0.00044 D79 -2.08814 -0.00002 -0.00275 -0.00102 -0.00378 -2.09191 D80 1.04241 0.00027 0.00226 0.00541 0.00766 1.05008 D81 -0.01131 -0.00008 -0.00340 -0.00070 -0.00411 -0.01542 D82 3.11924 0.00020 0.00161 0.00573 0.00733 3.12657 D83 2.09113 -0.00017 -0.00323 -0.00148 -0.00472 2.08642 D84 -1.06150 0.00011 0.00178 0.00494 0.00672 -1.05478 D85 0.01486 0.00039 0.01061 0.00024 0.01084 0.02570 D86 -3.11660 0.00013 0.00602 -0.00566 0.00035 -3.11625 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.013854 0.001800 NO RMS Displacement 0.002360 0.001200 NO Predicted change in Energy=-4.379188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930443 -0.669661 1.482274 2 6 0 1.049030 -1.296974 0.110747 3 6 0 1.049203 1.296997 0.110898 4 6 0 0.930640 0.669562 1.482362 5 1 0 1.022435 2.388915 0.144027 6 1 0 1.022099 -2.388892 0.143747 7 6 0 2.359461 0.778275 -0.546969 8 1 0 2.436970 1.170653 -1.568300 9 1 0 3.216976 1.167938 0.010084 10 6 0 2.359433 -0.778401 -0.546923 11 1 0 2.437020 -1.170822 -1.568232 12 1 0 3.216864 -1.168101 0.010234 13 1 0 0.855175 -1.278528 2.378656 14 1 0 0.855507 1.278341 2.378815 15 6 0 -1.487045 -1.148733 -0.213648 16 6 0 -0.123786 -0.769457 -0.771074 17 6 0 -0.123899 0.769760 -0.770703 18 6 0 -1.486817 1.148545 -0.212128 19 8 0 -2.218752 -0.000201 0.065773 20 8 0 -1.935778 2.240862 -0.012734 21 8 0 -1.935065 -2.241171 -0.012798 22 1 0 -0.040590 -1.196750 -1.776912 23 1 0 -0.041206 1.197549 -1.776375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512836 0.000000 3 C 2.400525 2.593971 0.000000 4 C 1.339223 2.400543 1.512827 0.000000 5 H 3.339799 3.686135 1.092748 2.180767 0.000000 6 H 2.180782 1.092749 3.686135 3.339820 4.777807 7 C 2.873402 2.540959 1.555197 2.484257 2.204377 8 H 3.868124 3.291620 2.182102 3.438992 2.533207 9 H 3.282126 3.284191 2.173951 2.764655 2.514904 10 C 2.484246 1.555185 2.541006 2.873333 3.506689 11 H 3.438971 2.182063 3.291754 3.868116 4.195785 12 H 2.764610 2.173986 3.284143 3.281918 4.181601 13 H 1.086225 2.276255 3.437107 2.145714 4.297870 14 H 2.145720 3.437126 2.276250 1.086225 2.501103 15 C 2.991639 2.561032 3.538287 3.468118 4.352054 16 C 2.489766 1.559288 2.534564 2.874120 3.482320 17 C 2.873930 2.534582 1.559285 2.489658 2.184600 18 C 3.466989 3.537702 2.560817 2.990789 2.821650 19 O 3.517396 3.515970 3.516289 3.517666 4.027318 20 O 4.349875 4.630401 3.133094 3.594530 2.966060 21 O 3.593886 3.132347 4.630312 4.349728 5.496280 22 H 3.441369 2.181874 3.312138 3.879340 4.204406 23 H 3.879352 3.312475 2.181899 3.441312 2.497725 6 7 8 9 10 6 H 0.000000 7 C 3.506647 0.000000 8 H 4.195632 1.096853 0.000000 9 H 4.181673 1.094293 1.760600 0.000000 10 C 2.204352 1.556677 2.201826 2.198607 0.000000 11 H 2.533094 2.201811 2.341475 2.927322 1.096853 12 H 2.514986 2.198635 2.927418 2.336039 1.094294 13 H 2.501118 3.879768 4.907039 4.144085 3.327451 14 H 4.297893 3.327485 4.253509 3.346583 3.879681 15 C 2.821618 4.315098 4.755263 5.248317 3.878609 16 C 2.184609 2.934657 3.310147 3.940102 2.493331 17 C 3.482328 2.493433 2.711997 3.453928 2.934930 18 C 4.351409 3.878540 4.151602 4.709079 4.314956 19 O 4.026790 4.684176 5.071178 5.560107 4.684097 20 O 5.496193 4.568768 4.762989 5.263322 5.277323 21 O 2.964987 5.276869 5.759759 6.177870 4.568117 22 H 2.497887 3.342713 3.433137 4.404185 2.729102 23 H 4.204765 2.729548 2.487042 3.715921 3.343501 11 12 13 14 15 11 H 0.000000 12 H 1.760603 0.000000 13 H 4.253441 3.346520 0.000000 14 H 4.907012 4.143822 2.556869 0.000000 15 C 4.151345 4.709274 3.496124 4.254304 0.000000 16 C 2.711878 3.453882 3.337412 3.882563 1.520871 17 C 3.310621 3.940287 3.882336 3.337268 2.418489 18 C 4.755520 5.247943 4.252972 3.495185 2.297278 19 O 5.071147 5.559946 4.053711 4.054121 1.390178 20 O 5.760253 6.178291 5.088641 3.799635 3.425066 21 O 4.762368 5.262546 3.798839 5.088622 1.197700 22 H 2.486518 3.715606 4.251803 4.919262 2.130336 23 H 3.434255 4.404917 4.919222 4.251615 3.168218 16 17 18 19 20 16 C 0.000000 17 C 1.539217 0.000000 18 C 2.418472 1.520865 0.000000 19 O 2.383474 2.383472 1.390171 0.000000 20 O 3.594498 2.453887 1.197698 2.260221 0.000000 21 O 2.453906 3.594502 3.425030 2.260221 4.482033 22 H 1.095998 2.210556 3.168679 3.093801 4.303631 23 H 2.210558 1.096001 2.130507 3.093513 2.790758 21 22 23 21 O 0.000000 22 H 2.791406 0.000000 23 H 4.303685 2.394300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968431 -0.669404 1.470574 2 6 0 1.061629 -1.296890 0.097167 3 6 0 1.061743 1.297081 0.096984 4 6 0 0.968598 0.669819 1.470487 5 1 0 1.035567 2.389002 0.130462 6 1 0 1.035339 -2.388805 0.130800 7 6 0 2.359613 0.778302 -0.584955 8 1 0 2.418197 1.170550 -1.607596 9 1 0 3.227282 1.168054 -0.043919 10 6 0 2.359622 -0.778375 -0.584709 11 1 0 2.418302 -1.170925 -1.607230 12 1 0 3.227228 -1.167984 -0.043467 13 1 0 0.909781 -1.278157 2.368274 14 1 0 0.910056 1.278712 2.368099 15 6 0 -1.480019 -1.148745 -0.180252 16 6 0 -0.127320 -0.769512 -0.762863 17 6 0 -0.127462 0.769705 -0.762687 18 6 0 -1.479818 1.148533 -0.179031 19 8 0 -2.206456 -0.000193 0.112517 20 8 0 -1.925037 2.240866 0.028498 21 8 0 -1.924220 -2.241167 0.028995 22 1 0 -0.062745 -1.196933 -1.770014 23 1 0 -0.063407 1.197367 -1.769772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842345 0.8928486 0.6620774 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 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 830.1434527126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000141 -0.000356 0.000117 Ang= -0.05 deg. 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) = -612.758289179 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022117 0.000001767 0.000071777 2 6 -0.000073815 -0.000221138 0.000014655 3 6 -0.000044551 0.000197775 -0.000003738 4 6 0.000012937 -0.000006299 0.000072675 5 1 0.000030651 -0.000038741 -0.000011583 6 1 0.000028008 0.000040151 -0.000009496 7 6 0.000181287 0.000094368 -0.000067641 8 1 -0.000052107 -0.000020279 0.000043866 9 1 -0.000052647 -0.000032476 -0.000003832 10 6 0.000168394 -0.000081306 -0.000081086 11 1 -0.000048591 0.000019815 0.000044013 12 1 -0.000057874 0.000033642 0.000001027 13 1 0.000003870 -0.000002469 -0.000003472 14 1 0.000005795 0.000002005 -0.000001248 15 6 -0.000149695 -0.000249292 0.000104811 16 6 -0.000053778 -0.000038831 -0.000159423 17 6 0.000029111 0.000032008 -0.000012795 18 6 -0.000351871 0.000263832 -0.000397513 19 8 0.000160462 -0.000004437 0.000127251 20 8 0.000160383 -0.000194587 0.000175020 21 8 0.000085099 0.000190524 -0.000016453 22 1 0.000018559 0.000052705 0.000048549 23 1 -0.000021743 -0.000038736 0.000064636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397513 RMS 0.000113466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210057 RMS 0.000042344 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.25D-05 DEPred=-4.38D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 3.6043D-01 1.4171D-01 Trust test= 9.70D-01 RLast= 4.72D-02 DXMaxT set to 2.14D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00561 0.00962 0.01145 0.01239 Eigenvalues --- 0.01709 0.01956 0.01967 0.02704 0.02979 Eigenvalues --- 0.03536 0.03810 0.04348 0.04420 0.04496 Eigenvalues --- 0.04809 0.04878 0.04939 0.04983 0.05467 Eigenvalues --- 0.05710 0.06456 0.07339 0.07538 0.07756 Eigenvalues --- 0.08035 0.08231 0.08615 0.09601 0.10454 Eigenvalues --- 0.12214 0.15393 0.16000 0.16288 0.18645 Eigenvalues --- 0.21308 0.23887 0.24618 0.25000 0.25680 Eigenvalues --- 0.25692 0.25890 0.26839 0.28072 0.28127 Eigenvalues --- 0.29369 0.30337 0.31858 0.34949 0.35511 Eigenvalues --- 0.35708 0.35777 0.35802 0.35814 0.35967 Eigenvalues --- 0.36024 0.37052 0.37106 0.43886 0.47351 Eigenvalues --- 0.55020 1.09889 1.10370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.66811235D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59892 0.11438 0.28442 0.00228 Iteration 1 RMS(Cart)= 0.00089147 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85885 0.00008 0.00039 -0.00026 0.00012 2.85897 R2 2.53076 0.00006 0.00013 -0.00015 -0.00002 2.53074 R3 2.05267 0.00000 0.00024 -0.00035 -0.00011 2.05256 R4 2.06500 -0.00004 0.00015 -0.00031 -0.00017 2.06483 R5 2.93887 0.00009 -0.00009 0.00037 0.00028 2.93915 R6 2.94663 0.00008 -0.00004 0.00030 0.00026 2.94689 R7 2.85883 0.00010 0.00039 -0.00022 0.00018 2.85900 R8 2.06500 -0.00004 0.00015 -0.00031 -0.00017 2.06483 R9 2.93890 0.00008 -0.00010 0.00031 0.00021 2.93911 R10 2.94662 0.00011 -0.00003 0.00033 0.00030 2.94692 R11 2.05267 0.00000 0.00024 -0.00035 -0.00011 2.05256 R12 2.07275 -0.00006 0.00013 -0.00034 -0.00021 2.07255 R13 2.06791 -0.00005 0.00005 -0.00020 -0.00015 2.06776 R14 2.94169 0.00009 0.00071 -0.00063 0.00008 2.94177 R15 2.07275 -0.00006 0.00013 -0.00034 -0.00021 2.07255 R16 2.06792 -0.00005 0.00004 -0.00020 -0.00016 2.06776 R17 2.87403 0.00004 0.00054 -0.00052 0.00001 2.87404 R18 2.62706 0.00000 -0.00021 0.00018 -0.00003 2.62702 R19 2.26332 -0.00021 0.00004 -0.00024 -0.00019 2.26313 R20 2.90870 0.00008 0.00016 -0.00004 0.00011 2.90881 R21 2.07114 -0.00006 0.00004 -0.00022 -0.00018 2.07096 R22 2.87402 0.00004 0.00053 -0.00052 0.00002 2.87404 R23 2.07114 -0.00007 0.00003 -0.00023 -0.00020 2.07094 R24 2.62704 0.00000 -0.00021 0.00018 -0.00003 2.62702 R25 2.26332 -0.00021 0.00005 -0.00024 -0.00020 2.26312 A1 1.99842 0.00001 0.00004 -0.00001 0.00003 1.99845 A2 2.11899 -0.00001 -0.00045 0.00050 0.00006 2.11904 A3 2.16577 0.00000 0.00041 -0.00049 -0.00008 2.16569 A4 1.96604 0.00001 -0.00014 0.00024 0.00009 1.96614 A5 1.88722 -0.00002 -0.00009 -0.00008 -0.00017 1.88705 A6 1.88963 -0.00001 -0.00004 -0.00017 -0.00021 1.88943 A7 1.94629 0.00000 0.00024 -0.00038 -0.00014 1.94615 A8 1.91409 0.00001 0.00006 0.00007 0.00013 1.91422 A9 1.85647 0.00000 -0.00003 0.00033 0.00030 1.85677 A10 1.96603 0.00001 -0.00014 0.00027 0.00014 1.96617 A11 1.88723 -0.00002 -0.00010 -0.00011 -0.00021 1.88702 A12 1.88952 -0.00001 0.00002 0.00010 0.00012 1.88964 A13 1.94631 -0.00001 0.00023 -0.00043 -0.00020 1.94611 A14 1.91408 0.00001 0.00006 0.00009 0.00014 1.91422 A15 1.85657 0.00002 -0.00007 0.00008 0.00001 1.85658 A16 1.99840 0.00001 0.00005 0.00003 0.00007 1.99848 A17 2.16578 0.00000 0.00040 -0.00052 -0.00011 2.16567 A18 2.11899 -0.00001 -0.00045 0.00049 0.00004 2.11903 A19 1.91145 -0.00002 0.00033 -0.00065 -0.00031 1.91114 A20 1.90297 0.00000 -0.00010 0.00012 0.00001 1.90299 A21 1.91082 0.00000 -0.00001 -0.00003 -0.00003 1.91079 A22 1.86632 0.00002 0.00038 -0.00016 0.00022 1.86654 A23 1.93666 0.00001 -0.00036 0.00046 0.00010 1.93677 A24 1.93487 0.00000 -0.00023 0.00023 0.00001 1.93488 A25 1.91078 0.00001 0.00002 0.00006 0.00008 1.91086 A26 1.91141 -0.00002 0.00034 -0.00057 -0.00023 1.91118 A27 1.90303 -0.00001 -0.00013 0.00000 -0.00013 1.90291 A28 1.93664 0.00000 -0.00035 0.00052 0.00016 1.93680 A29 1.93491 0.00000 -0.00024 0.00014 -0.00010 1.93481 A30 1.86633 0.00002 0.00038 -0.00017 0.00021 1.86654 A31 1.91711 -0.00005 -0.00041 0.00045 0.00005 1.91716 A32 2.24494 0.00002 -0.00012 0.00019 0.00009 2.24503 A33 2.12113 0.00003 0.00047 -0.00063 -0.00013 2.12100 A34 1.96336 -0.00006 -0.00081 0.00026 -0.00054 1.96282 A35 1.91583 0.00002 0.00010 -0.00010 0.00000 1.91583 A36 1.90712 0.00001 0.00020 -0.00009 0.00010 1.90722 A37 1.82268 0.00001 0.00004 -0.00009 -0.00005 1.82263 A38 1.88303 0.00004 0.00029 0.00034 0.00063 1.88366 A39 1.97153 -0.00002 0.00015 -0.00031 -0.00016 1.97137 A40 1.91581 -0.00001 0.00010 -0.00007 0.00002 1.91583 A41 1.96312 -0.00001 -0.00069 0.00086 0.00017 1.96329 A42 1.90715 0.00001 0.00017 -0.00018 -0.00001 1.90714 A43 1.82266 0.00000 0.00005 -0.00005 0.00001 1.82267 A44 1.97153 0.00000 0.00017 -0.00028 -0.00011 1.97141 A45 1.88326 0.00000 0.00018 -0.00025 -0.00007 1.88319 A46 1.91712 -0.00005 -0.00040 0.00043 0.00003 1.91715 A47 2.24492 0.00002 -0.00009 0.00019 0.00008 2.24500 A48 2.12115 0.00003 0.00049 -0.00062 -0.00015 2.12100 A49 1.94485 0.00009 0.00070 -0.00066 0.00003 1.94489 D1 -3.11797 -0.00001 0.00020 -0.00015 0.00005 -3.11792 D2 1.00638 0.00000 0.00006 0.00023 0.00029 1.00667 D3 -0.99824 0.00001 0.00016 -0.00003 0.00013 -0.99811 D4 0.02619 -0.00001 0.00057 -0.00109 -0.00052 0.02568 D5 -2.13264 0.00000 0.00043 -0.00071 -0.00028 -2.13291 D6 2.14593 0.00001 0.00053 -0.00097 -0.00044 2.14549 D7 0.00015 0.00000 -0.00007 -0.00040 -0.00046 -0.00031 D8 -3.13899 0.00000 0.00040 -0.00084 -0.00044 -3.13943 D9 3.13910 0.00000 -0.00045 0.00057 0.00012 3.13921 D10 -0.00005 0.00000 0.00002 0.00012 0.00015 0.00010 D11 -0.95378 0.00000 0.00006 0.00023 0.00030 -0.95349 D12 -3.08078 0.00000 0.00027 -0.00008 0.00019 -3.08059 D13 1.16578 0.00000 -0.00030 0.00045 0.00014 1.16593 D14 -3.12448 0.00000 0.00015 0.00024 0.00039 -3.12409 D15 1.03171 0.00001 0.00036 -0.00007 0.00029 1.03200 D16 -1.00492 0.00000 -0.00022 0.00046 0.00024 -1.00468 D17 1.07254 -0.00002 -0.00004 0.00017 0.00013 1.07267 D18 -1.05446 -0.00001 0.00017 -0.00014 0.00002 -1.05443 D19 -3.09108 -0.00002 -0.00040 0.00038 -0.00003 -3.09111 D20 -1.07284 0.00000 0.00040 0.00082 0.00122 -1.07162 D21 0.94850 -0.00001 0.00003 0.00080 0.00083 0.94933 D22 3.11945 -0.00002 0.00042 0.00028 0.00071 3.12016 D23 1.07863 0.00002 0.00024 0.00104 0.00129 1.07992 D24 3.09997 0.00001 -0.00013 0.00103 0.00090 3.10086 D25 -1.01226 0.00000 0.00026 0.00051 0.00077 -1.01149 D26 -3.09754 0.00003 0.00054 0.00083 0.00137 -3.09617 D27 -1.07620 0.00002 0.00017 0.00081 0.00098 -1.07522 D28 1.09475 0.00001 0.00056 0.00029 0.00085 1.09560 D29 3.11781 0.00001 -0.00014 0.00059 0.00045 3.11826 D30 -0.02616 0.00001 -0.00059 0.00102 0.00042 -0.02574 D31 -1.00652 0.00000 -0.00001 0.00014 0.00013 -1.00639 D32 2.13270 0.00000 -0.00047 0.00057 0.00011 2.13280 D33 0.99817 0.00000 -0.00013 0.00023 0.00010 0.99826 D34 -2.14580 0.00000 -0.00059 0.00066 0.00007 -2.14573 D35 3.08063 -0.00001 -0.00016 0.00046 0.00030 3.08093 D36 -1.16595 0.00000 0.00042 -0.00002 0.00040 -1.16555 D37 0.95356 0.00000 0.00008 0.00032 0.00040 0.95396 D38 -1.03185 -0.00001 -0.00026 0.00045 0.00019 -1.03166 D39 1.00476 0.00000 0.00033 -0.00004 0.00029 1.00505 D40 3.12426 0.00000 -0.00001 0.00030 0.00029 3.12455 D41 1.05438 0.00001 -0.00010 0.00036 0.00026 1.05464 D42 3.09099 0.00002 0.00049 -0.00013 0.00036 3.09134 D43 -1.07269 0.00001 0.00014 0.00021 0.00036 -1.07234 D44 -0.94908 0.00001 0.00025 0.00066 0.00091 -0.94817 D45 1.07208 0.00000 -0.00004 0.00107 0.00104 1.07312 D46 -3.12005 0.00001 -0.00014 0.00118 0.00105 -3.11900 D47 -3.10047 -0.00001 0.00037 0.00021 0.00058 -3.09989 D48 -1.07930 -0.00001 0.00009 0.00061 0.00070 -1.07860 D49 1.01175 -0.00001 -0.00001 0.00073 0.00071 1.01246 D50 1.07562 -0.00001 0.00011 0.00063 0.00073 1.07636 D51 3.09679 -0.00002 -0.00018 0.00104 0.00086 3.09765 D52 -1.09534 -0.00002 -0.00028 0.00115 0.00087 -1.09447 D53 0.00018 0.00000 -0.00010 -0.00045 -0.00055 -0.00037 D54 2.11195 -0.00002 0.00011 -0.00079 -0.00068 2.11127 D55 -2.10005 0.00001 0.00019 -0.00057 -0.00038 -2.10043 D56 -2.11168 0.00002 -0.00028 0.00008 -0.00020 -2.11188 D57 0.00009 0.00000 -0.00007 -0.00026 -0.00033 -0.00024 D58 2.07128 0.00003 0.00001 -0.00004 -0.00003 2.07125 D59 2.10033 -0.00001 -0.00038 -0.00017 -0.00055 2.09978 D60 -2.07108 -0.00003 -0.00017 -0.00051 -0.00068 -2.07176 D61 0.00010 0.00000 -0.00008 -0.00030 -0.00038 -0.00027 D62 2.09085 -0.00001 0.00014 -0.00013 0.00001 2.09086 D63 0.01419 0.00000 0.00042 -0.00010 0.00033 0.01452 D64 -2.08753 -0.00001 0.00008 0.00014 0.00023 -2.08731 D65 -1.04727 0.00001 0.00090 -0.00216 -0.00126 -1.04853 D66 -3.12392 0.00002 0.00118 -0.00212 -0.00094 -3.12486 D67 1.05753 0.00001 0.00084 -0.00188 -0.00104 1.05649 D68 -0.02521 0.00005 -0.00036 0.00218 0.00182 -0.02339 D69 3.11319 0.00003 -0.00106 0.00404 0.00298 3.11617 D70 0.00041 0.00001 -0.00020 -0.00101 -0.00121 -0.00080 D71 -2.10789 0.00001 0.00054 -0.00196 -0.00142 -2.10932 D72 2.13352 0.00002 0.00021 -0.00149 -0.00128 2.13224 D73 2.10901 -0.00005 -0.00107 -0.00081 -0.00188 2.10713 D74 0.00071 -0.00004 -0.00034 -0.00176 -0.00209 -0.00138 D75 -2.04106 -0.00004 -0.00067 -0.00128 -0.00195 -2.04301 D76 -2.13268 0.00000 -0.00063 -0.00061 -0.00123 -2.13391 D77 2.04221 0.00001 0.00011 -0.00156 -0.00145 2.04076 D78 0.00044 0.00001 -0.00022 -0.00108 -0.00131 -0.00087 D79 -2.09191 0.00008 0.00037 0.00280 0.00317 -2.08875 D80 1.05008 -0.00009 -0.00220 -0.00440 -0.00659 1.04348 D81 -0.01542 0.00007 0.00016 0.00313 0.00328 -0.01213 D82 3.12657 -0.00010 -0.00241 -0.00407 -0.00648 3.12010 D83 2.08642 0.00007 0.00047 0.00265 0.00312 2.08954 D84 -1.05478 -0.00011 -0.00210 -0.00454 -0.00664 -1.06142 D85 0.02570 -0.00008 0.00012 -0.00339 -0.00326 0.02244 D86 -3.11625 0.00009 0.00248 0.00320 0.00568 -3.11057 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004814 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-2.404496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930326 -0.669922 1.481897 2 6 0 1.049142 -1.297183 0.110293 3 6 0 1.048768 1.296980 0.110622 4 6 0 0.929913 0.669290 1.482046 5 1 0 1.021946 2.388809 0.143759 6 1 0 1.022669 -2.389027 0.143164 7 6 0 2.359601 0.778577 -0.546614 8 1 0 2.437393 1.171374 -1.567646 9 1 0 3.216660 1.168082 0.011092 10 6 0 2.359669 -0.778139 -0.547100 11 1 0 2.437245 -1.170332 -1.568381 12 1 0 3.216936 -1.167846 0.010143 13 1 0 0.854853 -1.278758 2.378212 14 1 0 0.854148 1.277861 2.378517 15 6 0 -1.486795 -1.148479 -0.212233 16 6 0 -0.124054 -0.769812 -0.771353 17 6 0 -0.123862 0.769463 -0.771722 18 6 0 -1.487266 1.148798 -0.214675 19 8 0 -2.218120 0.000311 0.067045 20 8 0 -1.933981 2.241061 -0.010620 21 8 0 -1.935240 -2.240586 -0.011140 22 1 0 -0.041402 -1.197410 -1.777005 23 1 0 -0.040233 1.196597 -1.777479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512901 0.000000 3 C 2.400652 2.594163 0.000000 4 C 1.339212 2.400611 1.512920 0.000000 5 H 3.339886 3.686244 1.092661 2.180878 0.000000 6 H 2.180837 1.092659 3.686243 3.339836 4.777835 7 C 2.873297 2.541183 1.555308 2.484234 2.204265 8 H 3.867988 3.291883 2.181889 3.438780 2.532695 9 H 3.281592 3.284129 2.174000 2.764365 2.514865 10 C 2.484263 1.555331 2.541098 2.873445 3.506615 11 H 3.438809 2.181941 3.291587 3.867992 4.195471 12 H 2.764520 2.173957 3.284268 3.282079 4.181582 13 H 1.086166 2.276300 3.437149 2.145609 4.297877 14 H 2.145598 3.437109 2.276311 1.086168 2.501300 15 C 2.990246 2.560686 3.537455 3.466315 4.351197 16 C 2.489745 1.559425 2.534763 2.873964 3.482475 17 C 2.874359 2.534741 1.559444 2.489969 2.184780 18 C 3.468552 3.538614 2.561103 2.991914 2.821746 19 O 3.516209 3.515730 3.515083 3.515661 4.026020 20 O 4.348067 4.629558 3.130939 3.591713 2.963641 21 O 3.592716 3.132297 4.629633 4.348112 5.495474 22 H 3.441357 2.182002 3.312640 3.879360 4.204879 23 H 3.879357 3.312002 2.181955 3.441474 2.498150 6 7 8 9 10 6 H 0.000000 7 C 3.506693 0.000000 8 H 4.195804 1.096744 0.000000 9 H 4.181394 1.094212 1.760591 0.000000 10 C 2.204312 1.556717 2.201853 2.198588 0.000000 11 H 2.532909 2.201881 2.341706 2.927524 1.096744 12 H 2.514714 2.198537 2.927295 2.335928 1.094211 13 H 2.501259 3.879627 4.906870 4.143478 3.327543 14 H 4.297821 3.327472 4.253259 3.346373 3.879816 15 C 2.821822 4.315104 4.755851 5.247744 3.878734 16 C 2.184759 2.935398 3.311087 3.940561 2.493840 17 C 3.482472 2.493661 2.712021 3.454097 2.934869 18 C 4.352473 3.878871 4.151384 4.709381 4.315380 19 O 4.027088 4.683781 5.071233 5.559105 4.683942 20 O 5.495738 4.567384 4.762087 5.261260 5.276250 21 O 2.965648 5.277095 5.760564 6.177506 4.568615 22 H 2.497848 3.344130 3.435025 4.405430 2.730128 23 H 4.204203 2.729281 2.486624 3.715798 3.342596 11 12 13 14 15 11 H 0.000000 12 H 1.760585 0.000000 13 H 4.253388 3.346564 0.000000 14 H 4.906918 4.144086 2.556620 0.000000 15 C 4.151832 4.709025 3.494380 4.251956 0.000000 16 C 2.712180 3.454183 3.337221 3.882207 1.520878 17 C 3.310097 3.940230 3.882676 3.337511 2.418495 18 C 4.755278 5.248514 4.254599 3.496216 2.297278 19 O 5.071237 5.559466 4.052242 4.051403 1.390162 20 O 5.759499 6.176813 5.086574 3.795971 3.424851 21 O 4.763304 5.262712 3.797200 5.086317 1.197597 22 H 2.487559 3.716388 4.251554 4.919079 2.130743 23 H 3.432779 4.404013 4.919180 4.251921 3.168899 16 17 18 19 20 16 C 0.000000 17 C 1.539276 0.000000 18 C 2.418533 1.520877 0.000000 19 O 2.383509 2.383493 1.390157 0.000000 20 O 3.594427 2.453855 1.197594 2.260028 0.000000 21 O 2.453873 3.594436 3.424913 2.260034 4.481647 22 H 1.095904 2.210426 3.167978 3.094052 4.304074 23 H 2.210448 1.095894 2.130386 3.094602 2.792665 21 22 23 21 O 0.000000 22 H 2.791615 0.000000 23 H 4.304094 2.394007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967527 -0.670108 1.470300 2 6 0 1.061523 -1.297248 0.096717 3 6 0 1.061214 1.296915 0.097284 4 6 0 0.967146 0.669104 1.470576 5 1 0 1.035020 2.388741 0.130998 6 1 0 1.035625 -2.389094 0.129964 7 6 0 2.359945 0.778543 -0.583578 8 1 0 2.419283 1.171430 -1.605814 9 1 0 3.226951 1.167980 -0.041415 10 6 0 2.359970 -0.778173 -0.584204 11 1 0 2.419069 -1.170275 -1.606755 12 1 0 3.227157 -1.167947 -0.042578 13 1 0 0.908248 -1.279023 2.367778 14 1 0 0.907607 1.277597 2.368324 15 6 0 -1.479824 -1.148462 -0.179918 16 6 0 -0.127400 -0.769774 -0.763539 17 6 0 -0.127181 0.769502 -0.763773 18 6 0 -1.480288 1.148814 -0.182147 19 8 0 -2.205957 0.000318 0.112632 20 8 0 -1.923217 2.241069 0.030044 21 8 0 -1.924586 -2.240578 0.029148 22 1 0 -0.062944 -1.197283 -1.770558 23 1 0 -0.061730 1.196723 -1.770839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842709 0.8930686 0.6622252 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 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 830.1733458918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000123 0.000073 Ang= -0.02 deg. 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) = -612.758288592 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004198 0.000001899 0.000009626 2 6 -0.000011932 -0.000064145 0.000022721 3 6 -0.000071278 0.000106736 0.000053265 4 6 0.000014278 0.000008314 0.000007536 5 1 0.000003721 0.000009652 -0.000000458 6 1 0.000008348 -0.000012705 -0.000005597 7 6 0.000023483 0.000023844 -0.000057867 8 1 -0.000013498 -0.000008936 -0.000023237 9 1 -0.000022241 -0.000007007 0.000019312 10 6 0.000046706 -0.000048141 -0.000034978 11 1 -0.000018489 0.000010738 -0.000024111 12 1 -0.000014025 0.000004038 0.000011377 13 1 0.000009688 -0.000029940 0.000028010 14 1 0.000006310 0.000030894 0.000023767 15 6 -0.000208923 -0.000120495 -0.000177171 16 6 0.000053392 0.000005362 -0.000020087 17 6 -0.000091494 0.000005803 -0.000288917 18 6 0.000179347 0.000088297 0.000748386 19 8 0.000070638 0.000002495 -0.000140707 20 8 -0.000076635 0.000010142 -0.000247776 21 8 0.000075457 0.000011878 0.000099654 22 1 -0.000018060 -0.000000110 0.000014569 23 1 0.000059405 -0.000028611 -0.000017318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748386 RMS 0.000116681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125765 RMS 0.000035937 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 5.87D-07 DEPred=-2.40D-06 R=-2.44D-01 Trust test=-2.44D-01 RLast= 1.62D-02 DXMaxT set to 1.07D-01 ITU= -1 1 -1 1 1 0 Eigenvalues --- 0.00358 0.00565 0.01101 0.01232 0.01702 Eigenvalues --- 0.01957 0.01966 0.02033 0.02746 0.03393 Eigenvalues --- 0.03702 0.03796 0.04397 0.04412 0.04739 Eigenvalues --- 0.04865 0.04886 0.04918 0.05135 0.05475 Eigenvalues --- 0.05795 0.06467 0.07353 0.07630 0.07759 Eigenvalues --- 0.08041 0.08513 0.08596 0.09715 0.10465 Eigenvalues --- 0.12199 0.15268 0.16000 0.16334 0.18730 Eigenvalues --- 0.21494 0.23931 0.24453 0.24999 0.25688 Eigenvalues --- 0.25694 0.26322 0.26412 0.28092 0.28489 Eigenvalues --- 0.29369 0.30061 0.32051 0.35218 0.35511 Eigenvalues --- 0.35730 0.35784 0.35803 0.35820 0.36002 Eigenvalues --- 0.36024 0.37106 0.37419 0.43990 0.47352 Eigenvalues --- 0.56204 1.08744 1.10373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.45442474D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39301 0.48381 0.03981 0.04983 0.03354 Iteration 1 RMS(Cart)= 0.00044093 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85897 0.00006 0.00016 0.00005 0.00021 2.85918 R2 2.53074 0.00008 0.00005 0.00003 0.00008 2.53082 R3 2.05256 0.00004 0.00015 -0.00006 0.00009 2.05264 R4 2.06483 0.00001 0.00012 -0.00010 0.00002 2.06485 R5 2.93915 0.00002 -0.00014 0.00019 0.00005 2.93920 R6 2.94689 0.00003 -0.00005 0.00012 0.00008 2.94696 R7 2.85900 0.00004 0.00013 0.00005 0.00017 2.85918 R8 2.06483 0.00001 0.00012 -0.00010 0.00002 2.06485 R9 2.93911 0.00003 -0.00010 0.00019 0.00009 2.93920 R10 2.94692 -0.00001 -0.00007 0.00012 0.00005 2.94697 R11 2.05256 0.00004 0.00014 -0.00006 0.00008 2.05264 R12 2.07255 0.00001 0.00012 -0.00011 0.00001 2.07255 R13 2.06776 -0.00001 0.00008 -0.00010 -0.00002 2.06774 R14 2.94177 0.00005 0.00033 -0.00006 0.00027 2.94204 R15 2.07255 0.00001 0.00012 -0.00011 0.00001 2.07255 R16 2.06776 0.00000 0.00008 -0.00010 -0.00002 2.06774 R17 2.87404 0.00004 0.00033 -0.00015 0.00018 2.87422 R18 2.62702 0.00002 -0.00015 0.00011 -0.00004 2.62698 R19 2.26313 -0.00002 0.00007 -0.00010 -0.00003 2.26310 R20 2.90881 0.00005 -0.00008 0.00024 0.00016 2.90897 R21 2.07096 -0.00001 0.00007 -0.00011 -0.00004 2.07092 R22 2.87404 0.00003 0.00032 -0.00014 0.00018 2.87422 R23 2.07094 0.00001 0.00009 -0.00011 -0.00002 2.07092 R24 2.62702 0.00002 -0.00015 0.00011 -0.00004 2.62698 R25 2.26312 -0.00001 0.00007 -0.00010 -0.00003 2.26310 A1 1.99845 0.00001 -0.00001 0.00007 0.00007 1.99851 A2 2.11904 -0.00001 -0.00024 0.00010 -0.00015 2.11890 A3 2.16569 0.00001 0.00025 -0.00017 0.00008 2.16578 A4 1.96614 0.00001 -0.00014 0.00018 0.00004 1.96618 A5 1.88705 0.00000 -0.00005 -0.00004 -0.00008 1.88697 A6 1.88943 0.00000 0.00014 -0.00005 0.00008 1.88951 A7 1.94615 0.00000 0.00015 -0.00014 0.00001 1.94616 A8 1.91422 0.00001 -0.00003 0.00012 0.00009 1.91430 A9 1.85677 -0.00001 -0.00006 -0.00008 -0.00015 1.85662 A10 1.96617 0.00000 -0.00017 0.00018 0.00001 1.96618 A11 1.88702 0.00000 -0.00003 -0.00003 -0.00006 1.88696 A12 1.88964 0.00000 -0.00006 -0.00006 -0.00012 1.88952 A13 1.94611 0.00001 0.00019 -0.00014 0.00005 1.94616 A14 1.91422 0.00002 -0.00004 0.00012 0.00008 1.91430 A15 1.85658 -0.00003 0.00011 -0.00008 0.00004 1.85662 A16 1.99848 -0.00001 -0.00003 0.00007 0.00004 1.99851 A17 2.16567 0.00001 0.00027 -0.00017 0.00010 2.16578 A18 2.11903 -0.00001 -0.00023 0.00010 -0.00014 2.11890 A19 1.91114 0.00000 0.00026 -0.00018 0.00008 1.91121 A20 1.90299 -0.00003 0.00002 -0.00021 -0.00019 1.90280 A21 1.91079 0.00002 0.00000 0.00007 0.00007 1.91086 A22 1.86654 0.00002 0.00010 0.00012 0.00022 1.86677 A23 1.93677 -0.00001 -0.00022 0.00016 -0.00006 1.93670 A24 1.93488 0.00000 -0.00016 0.00003 -0.00012 1.93476 A25 1.91086 0.00000 -0.00007 0.00007 0.00000 1.91086 A26 1.91118 0.00000 0.00021 -0.00018 0.00003 1.91121 A27 1.90291 -0.00001 0.00011 -0.00021 -0.00010 1.90280 A28 1.93680 -0.00001 -0.00025 0.00015 -0.00010 1.93670 A29 1.93481 0.00000 -0.00009 0.00004 -0.00005 1.93476 A30 1.86654 0.00001 0.00011 0.00012 0.00023 1.86677 A31 1.91716 -0.00007 -0.00008 -0.00014 -0.00022 1.91694 A32 2.24503 0.00000 -0.00007 0.00006 0.00000 2.24502 A33 2.12100 0.00006 0.00013 0.00008 0.00022 2.12122 A34 1.96282 0.00000 -0.00003 -0.00015 -0.00018 1.96263 A35 1.91583 -0.00002 0.00004 0.00002 0.00006 1.91588 A36 1.90722 0.00002 0.00006 -0.00002 0.00004 1.90726 A37 1.82263 0.00001 -0.00001 0.00006 0.00005 1.82268 A38 1.88366 -0.00002 -0.00015 0.00017 0.00003 1.88369 A39 1.97137 0.00000 0.00008 -0.00008 0.00000 1.97137 A40 1.91583 0.00004 0.00002 0.00002 0.00005 1.91588 A41 1.96329 -0.00010 -0.00047 -0.00017 -0.00064 1.96264 A42 1.90714 0.00000 0.00012 -0.00001 0.00011 1.90726 A43 1.82267 0.00002 -0.00004 0.00005 0.00001 1.82268 A44 1.97141 -0.00004 0.00005 -0.00009 -0.00004 1.97137 A45 1.88319 0.00007 0.00029 0.00020 0.00049 1.88368 A46 1.91715 -0.00007 -0.00007 -0.00014 -0.00020 1.91694 A47 2.24500 0.00001 -0.00006 0.00007 0.00001 2.24502 A48 2.12100 0.00006 0.00015 0.00007 0.00022 2.12122 A49 1.94489 0.00010 0.00014 0.00019 0.00033 1.94522 D1 -3.11792 0.00000 0.00002 -0.00020 -0.00018 -3.11810 D2 1.00667 -0.00001 -0.00004 -0.00012 -0.00016 1.00651 D3 -0.99811 0.00001 -0.00002 0.00003 0.00001 -0.99809 D4 0.02568 0.00000 0.00044 -0.00036 0.00008 0.02575 D5 -2.13291 -0.00001 0.00037 -0.00028 0.00010 -2.13282 D6 2.14549 0.00001 0.00040 -0.00013 0.00027 2.14576 D7 -0.00031 0.00000 0.00028 0.00002 0.00030 -0.00001 D8 -3.13943 0.00000 0.00034 -0.00017 0.00017 -3.13926 D9 3.13921 0.00000 -0.00015 0.00018 0.00003 3.13925 D10 0.00010 0.00000 -0.00009 -0.00001 -0.00009 0.00000 D11 -0.95349 0.00001 -0.00028 0.00010 -0.00018 -0.95367 D12 -3.08059 0.00001 -0.00005 -0.00002 -0.00008 -3.08066 D13 1.16593 0.00000 -0.00036 0.00005 -0.00031 1.16561 D14 -3.12409 0.00000 -0.00017 -0.00001 -0.00018 -3.12427 D15 1.03200 0.00001 0.00006 -0.00013 -0.00008 1.03192 D16 -1.00468 0.00000 -0.00026 -0.00006 -0.00032 -1.00499 D17 1.07267 0.00000 -0.00018 -0.00003 -0.00020 1.07246 D18 -1.05443 0.00000 0.00005 -0.00015 -0.00010 -1.05453 D19 -3.09111 -0.00001 -0.00026 -0.00007 -0.00033 -3.09144 D20 -1.07162 -0.00001 -0.00055 -0.00009 -0.00063 -1.07225 D21 0.94933 0.00000 -0.00055 -0.00009 -0.00064 0.94869 D22 3.12016 0.00000 -0.00038 -0.00020 -0.00058 3.11958 D23 1.07992 0.00000 -0.00065 0.00017 -0.00047 1.07944 D24 3.10086 0.00000 -0.00065 0.00017 -0.00048 3.10038 D25 -1.01149 0.00001 -0.00048 0.00006 -0.00042 -1.01191 D26 -3.09617 0.00000 -0.00053 0.00003 -0.00050 -3.09667 D27 -1.07522 0.00000 -0.00053 0.00002 -0.00051 -1.07574 D28 1.09560 0.00001 -0.00036 -0.00009 -0.00045 1.09516 D29 3.11826 0.00000 -0.00032 0.00018 -0.00014 3.11811 D30 -0.02574 0.00000 -0.00038 0.00036 -0.00002 -0.02576 D31 -1.00639 0.00002 -0.00021 0.00010 -0.00011 -1.00650 D32 2.13280 0.00002 -0.00027 0.00028 0.00001 2.13281 D33 0.99826 -0.00002 -0.00013 -0.00004 -0.00016 0.99810 D34 -2.14573 -0.00002 -0.00018 0.00014 -0.00004 -2.14577 D35 3.08093 -0.00001 -0.00024 0.00000 -0.00024 3.08069 D36 -1.16555 0.00000 0.00005 -0.00008 -0.00003 -1.16558 D37 0.95396 -0.00001 -0.00013 -0.00012 -0.00026 0.95370 D38 -1.03166 0.00000 -0.00034 0.00011 -0.00023 -1.03189 D39 1.00505 0.00001 -0.00006 0.00003 -0.00003 1.00502 D40 3.12455 0.00000 -0.00024 -0.00002 -0.00025 3.12430 D41 1.05464 0.00000 -0.00021 0.00013 -0.00009 1.05455 D42 3.09134 0.00001 0.00007 0.00005 0.00012 3.09146 D43 -1.07234 0.00001 -0.00011 0.00001 -0.00010 -1.07244 D44 -0.94817 0.00001 -0.00051 0.00003 -0.00047 -0.94864 D45 1.07312 0.00000 -0.00082 0.00001 -0.00081 1.07230 D46 -3.11900 0.00003 -0.00067 0.00014 -0.00053 -3.11954 D47 -3.09989 0.00000 -0.00024 -0.00022 -0.00046 -3.10034 D48 -1.07860 -0.00001 -0.00055 -0.00024 -0.00080 -1.07940 D49 1.01246 0.00001 -0.00041 -0.00011 -0.00052 1.01195 D50 1.07636 -0.00001 -0.00051 -0.00008 -0.00058 1.07577 D51 3.09765 -0.00001 -0.00082 -0.00010 -0.00092 3.09672 D52 -1.09447 0.00001 -0.00068 0.00003 -0.00064 -1.09512 D53 -0.00037 0.00001 0.00033 0.00002 0.00035 -0.00002 D54 2.11127 0.00001 0.00038 -0.00006 0.00032 2.11159 D55 -2.10043 0.00002 0.00030 0.00022 0.00051 -2.09992 D56 -2.11188 0.00000 0.00014 0.00011 0.00025 -2.11164 D57 -0.00024 0.00000 0.00020 0.00003 0.00022 -0.00002 D58 2.07125 0.00001 0.00011 0.00030 0.00041 2.07166 D59 2.09978 -0.00001 0.00025 -0.00017 0.00009 2.09987 D60 -2.07176 -0.00001 0.00031 -0.00025 0.00006 -2.07170 D61 -0.00027 0.00000 0.00022 0.00003 0.00025 -0.00002 D62 2.09086 -0.00005 -0.00014 -0.00034 -0.00048 2.09038 D63 0.01452 -0.00004 -0.00017 -0.00032 -0.00048 0.01404 D64 -2.08731 -0.00004 -0.00019 -0.00034 -0.00052 -2.08783 D65 -1.04853 0.00003 0.00155 -0.00018 0.00137 -1.04716 D66 -3.12486 0.00004 0.00152 -0.00016 0.00137 -3.12349 D67 1.05649 0.00004 0.00150 -0.00017 0.00133 1.05782 D68 -0.02339 -0.00002 -0.00117 0.00047 -0.00070 -0.02409 D69 3.11617 -0.00009 -0.00272 0.00032 -0.00240 3.11378 D70 -0.00080 -0.00001 0.00073 0.00004 0.00077 -0.00003 D71 -2.10932 0.00008 0.00129 0.00020 0.00150 -2.10782 D72 2.13224 0.00000 0.00094 -0.00002 0.00092 2.13317 D73 2.10713 -0.00001 0.00071 -0.00010 0.00061 2.10774 D74 -0.00138 0.00008 0.00127 0.00007 0.00134 -0.00004 D75 -2.04301 -0.00001 0.00092 -0.00016 0.00077 -2.04225 D76 -2.13391 -0.00003 0.00057 0.00011 0.00068 -2.13323 D77 2.04076 0.00006 0.00114 0.00027 0.00140 2.04217 D78 -0.00087 -0.00002 0.00079 0.00005 0.00083 -0.00004 D79 -2.08875 -0.00010 -0.00179 0.00023 -0.00156 -2.09031 D80 1.04348 0.00012 0.00323 0.00037 0.00359 1.04708 D81 -0.01213 -0.00009 -0.00203 0.00020 -0.00183 -0.01396 D82 3.12010 0.00012 0.00299 0.00034 0.00332 3.12342 D83 2.08954 -0.00009 -0.00185 0.00022 -0.00163 2.08791 D84 -1.06142 0.00013 0.00317 0.00035 0.00352 -1.05789 D85 0.02244 0.00007 0.00205 -0.00042 0.00163 0.02406 D86 -3.11057 -0.00012 -0.00255 -0.00055 -0.00310 -3.11367 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003300 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.608050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930107 -0.669768 1.481924 2 6 0 1.048936 -1.297242 0.110296 3 6 0 1.048912 1.297186 0.110507 4 6 0 0.930087 0.669486 1.482032 5 1 0 1.022271 2.389028 0.143629 6 1 0 1.022316 -2.389090 0.143240 7 6 0 2.359632 0.778468 -0.546819 8 1 0 2.437390 1.170976 -1.567968 9 1 0 3.216675 1.167931 0.010916 10 6 0 2.359638 -0.778390 -0.546963 11 1 0 2.437374 -1.170709 -1.568187 12 1 0 3.216697 -1.167950 0.010679 13 1 0 0.854569 -1.278654 2.378255 14 1 0 0.854533 1.278224 2.378462 15 6 0 -1.486867 -1.148754 -0.213023 16 6 0 -0.123956 -0.769647 -0.771692 17 6 0 -0.123956 0.769713 -0.771589 18 6 0 -1.486890 1.148747 -0.212929 19 8 0 -2.217983 -0.000020 0.066918 20 8 0 -1.934684 2.240937 -0.010945 21 8 0 -1.934685 -2.240968 -0.011226 22 1 0 -0.040920 -1.196917 -1.777431 23 1 0 -0.040882 1.197121 -1.777265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513013 0.000000 3 C 2.400793 2.594428 0.000000 4 C 1.339254 2.400792 1.513013 0.000000 5 H 3.340025 3.686517 1.092669 2.180974 0.000000 6 H 2.180973 1.092669 3.686517 3.340023 4.778118 7 C 2.873452 2.541317 1.555356 2.484293 2.204350 8 H 3.868085 3.291880 2.181990 3.438889 2.532939 9 H 3.281676 3.284212 2.173895 2.764257 2.514777 10 C 2.484298 1.555357 2.541316 2.873462 3.506852 11 H 3.438891 2.181989 3.291861 3.868083 4.195779 12 H 2.764280 2.173897 3.284228 3.281713 4.181540 13 H 1.086212 2.276348 3.437353 2.145732 4.298089 14 H 2.145732 3.437353 2.276348 1.086212 2.501299 15 C 2.990658 2.560641 3.538004 3.467114 4.351882 16 C 2.489942 1.559466 2.534896 2.874263 3.482654 17 C 2.874278 2.534896 1.559469 2.489952 2.184866 18 C 3.467189 3.538044 2.560653 2.990713 2.821581 19 O 3.515861 3.515313 3.515288 3.515840 4.026498 20 O 4.348320 4.629838 3.131655 3.592402 2.964693 21 O 3.592381 3.131674 4.629817 4.348274 5.495856 22 H 3.441536 2.182055 3.312490 3.879486 4.204741 23 H 3.879486 3.312467 2.182052 3.441540 2.498153 6 7 8 9 10 6 H 0.000000 7 C 3.506853 0.000000 8 H 4.195800 1.096748 0.000000 9 H 4.181522 1.094199 1.760730 0.000000 10 C 2.204351 1.556858 2.201937 2.198615 0.000000 11 H 2.532948 2.201937 2.341685 2.927475 1.096748 12 H 2.514769 2.198614 2.927460 2.335881 1.094199 13 H 2.501299 3.879822 4.907003 4.143624 3.327520 14 H 4.298088 3.327513 4.253381 3.346215 3.879834 15 C 2.821587 4.315224 4.755714 5.247903 3.878696 16 C 2.184865 2.935207 3.310675 3.940368 2.493756 17 C 3.482655 2.493754 2.712144 3.454086 2.935187 18 C 4.351926 3.878702 4.151698 4.708928 4.315231 19 O 4.026539 4.683725 5.071152 5.559025 4.683730 20 O 5.495887 4.568055 4.762790 5.261969 5.276822 21 O 2.964735 5.276838 5.760195 6.177184 4.568081 22 H 2.498144 3.343531 3.434066 4.404840 2.729816 23 H 4.204717 2.729787 2.487232 3.716197 3.343469 11 12 13 14 15 11 H 0.000000 12 H 1.760730 0.000000 13 H 4.253390 3.346240 0.000000 14 H 4.907005 4.143668 2.556878 0.000000 15 C 4.151701 4.708920 3.494841 4.253019 0.000000 16 C 2.712134 3.454087 3.337478 3.882614 1.520973 17 C 3.310622 3.940361 3.882632 3.337490 2.418685 18 C 4.755676 5.247935 4.253110 3.494901 2.297501 19 O 5.071138 5.559045 4.051883 4.051851 1.390140 20 O 5.760141 6.177193 5.086819 3.796816 3.425111 21 O 4.762824 5.261995 3.796789 5.086754 1.197579 22 H 2.487250 3.716214 4.251858 4.919309 2.130834 23 H 3.433961 4.404785 4.919313 4.251871 3.168731 16 17 18 19 20 16 C 0.000000 17 C 1.539361 0.000000 18 C 2.418686 1.520972 0.000000 19 O 2.383389 2.383387 1.390136 0.000000 20 O 3.594592 2.453938 1.197579 2.260135 0.000000 21 O 2.453942 3.594592 3.425109 2.260136 4.481905 22 H 1.095885 2.210485 3.168696 3.094154 4.304144 23 H 2.210488 1.095885 2.130827 3.094176 2.792117 21 22 23 21 O 0.000000 22 H 2.792108 0.000000 23 H 4.304166 2.394038 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967309 -0.669659 1.470444 2 6 0 1.061341 -1.297215 0.096931 3 6 0 1.061313 1.297213 0.096987 4 6 0 0.967287 0.669595 1.470472 5 1 0 1.035271 2.389057 0.130519 6 1 0 1.035324 -2.389061 0.130416 7 6 0 2.359946 0.778458 -0.583880 8 1 0 2.419241 1.170904 -1.606291 9 1 0 3.226924 1.167956 -0.041743 10 6 0 2.359953 -0.778400 -0.583931 11 1 0 2.419229 -1.170780 -1.606369 12 1 0 3.226948 -1.167925 -0.041840 13 1 0 0.907978 -1.278492 2.368029 14 1 0 0.907938 1.278387 2.368084 15 6 0 -1.479890 -1.148752 -0.180533 16 6 0 -0.127295 -0.769676 -0.763756 17 6 0 -0.127298 0.769685 -0.763745 18 6 0 -1.479919 1.148749 -0.180577 19 8 0 -2.205833 -0.000002 0.112502 20 8 0 -1.923993 2.240951 0.029399 21 8 0 -1.923986 -2.240955 0.029387 22 1 0 -0.062441 -1.197005 -1.770805 23 1 0 -0.062408 1.197033 -1.770783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841374 0.8930897 0.6622032 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 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 830.1573969636 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000002 -0.000045 Ang= 0.01 deg. 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) = -612.758290228 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005626 -0.000006055 -0.000016501 2 6 -0.000012702 0.000002609 0.000026993 3 6 -0.000014280 -0.000001776 0.000027229 4 6 0.000005743 0.000006222 -0.000016455 5 1 0.000002356 0.000001798 -0.000003323 6 1 0.000002431 -0.000001849 -0.000003433 7 6 0.000015866 -0.000017787 -0.000018546 8 1 -0.000008649 -0.000002013 -0.000012432 9 1 -0.000000062 -0.000000916 -0.000003754 10 6 0.000016142 0.000017371 -0.000018034 11 1 -0.000008690 0.000002077 -0.000012356 12 1 0.000000076 0.000000847 -0.000003774 13 1 0.000008904 -0.000002398 0.000008135 14 1 0.000008834 0.000002358 0.000008055 15 6 -0.000006574 -0.000019729 -0.000000375 16 6 -0.000007347 0.000004518 -0.000012147 17 6 -0.000009535 -0.000004614 -0.000017253 18 6 0.000002796 0.000020825 0.000018365 19 8 -0.000006068 -0.000000998 0.000025607 20 8 0.000001200 -0.000010514 0.000006368 21 8 0.000004875 0.000010745 0.000013211 22 1 -0.000001162 0.000002128 0.000002576 23 1 0.000000224 -0.000002848 0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027229 RMS 0.000010896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018677 RMS 0.000003972 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.64D-06 DEPred=-1.61D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-03 DXNew= 1.8021D-01 2.8307D-02 Trust test= 1.02D+00 RLast= 9.44D-03 DXMaxT set to 1.07D-01 ITU= 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00358 0.00565 0.01102 0.01232 0.01702 Eigenvalues --- 0.01957 0.01966 0.02037 0.02739 0.03395 Eigenvalues --- 0.03791 0.03802 0.04396 0.04412 0.04745 Eigenvalues --- 0.04791 0.04872 0.04906 0.05120 0.05473 Eigenvalues --- 0.05796 0.06469 0.07334 0.07631 0.07759 Eigenvalues --- 0.07963 0.08509 0.08597 0.09691 0.10466 Eigenvalues --- 0.12201 0.15242 0.16000 0.16331 0.18731 Eigenvalues --- 0.21426 0.23930 0.24257 0.25000 0.25688 Eigenvalues --- 0.25696 0.26038 0.26512 0.28092 0.28400 Eigenvalues --- 0.29369 0.30142 0.32502 0.35364 0.35511 Eigenvalues --- 0.35723 0.35784 0.35803 0.35836 0.36019 Eigenvalues --- 0.36024 0.37106 0.37467 0.44047 0.47352 Eigenvalues --- 0.56255 1.08317 1.10373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09730 -0.04149 -0.04610 -0.00097 -0.00875 Iteration 1 RMS(Cart)= 0.00006059 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85918 -0.00001 0.00001 -0.00004 -0.00003 2.85915 R2 2.53082 0.00000 0.00000 0.00000 0.00000 2.53083 R3 2.05264 0.00001 0.00000 0.00003 0.00002 2.05267 R4 2.06485 0.00000 -0.00001 0.00001 0.00000 2.06485 R5 2.93920 0.00002 0.00002 0.00006 0.00008 2.93928 R6 2.94696 0.00001 0.00002 0.00001 0.00004 2.94700 R7 2.85918 -0.00001 0.00001 -0.00004 -0.00003 2.85915 R8 2.06485 0.00000 -0.00001 0.00001 0.00000 2.06485 R9 2.93920 0.00002 0.00002 0.00006 0.00008 2.93928 R10 2.94697 0.00001 0.00002 0.00001 0.00003 2.94700 R11 2.05264 0.00001 0.00000 0.00003 0.00002 2.05267 R12 2.07255 0.00000 -0.00001 0.00002 0.00001 2.07256 R13 2.06774 0.00000 -0.00001 0.00002 0.00000 2.06774 R14 2.94204 -0.00002 0.00001 -0.00008 -0.00007 2.94196 R15 2.07255 0.00000 -0.00001 0.00002 0.00001 2.07256 R16 2.06774 0.00000 -0.00001 0.00002 0.00000 2.06774 R17 2.87422 0.00001 0.00000 0.00001 0.00001 2.87424 R18 2.62698 0.00001 0.00000 0.00002 0.00002 2.62700 R19 2.26310 -0.00001 -0.00001 0.00000 -0.00001 2.26308 R20 2.90897 -0.00001 0.00002 -0.00002 0.00000 2.90897 R21 2.07092 0.00000 -0.00001 0.00001 0.00000 2.07092 R22 2.87422 0.00001 0.00000 0.00001 0.00002 2.87424 R23 2.07092 0.00000 -0.00001 0.00001 0.00000 2.07092 R24 2.62698 0.00001 0.00000 0.00002 0.00002 2.62700 R25 2.26310 -0.00001 -0.00001 0.00000 -0.00001 2.26308 A1 1.99851 0.00000 0.00001 -0.00001 -0.00001 1.99850 A2 2.11890 0.00000 0.00000 0.00003 0.00003 2.11893 A3 2.16578 0.00000 -0.00001 -0.00001 -0.00002 2.16575 A4 1.96618 0.00000 0.00001 0.00000 0.00001 1.96619 A5 1.88697 0.00000 -0.00001 0.00003 0.00002 1.88699 A6 1.88951 0.00000 0.00000 0.00001 0.00001 1.88952 A7 1.94616 0.00000 -0.00001 -0.00002 -0.00004 1.94612 A8 1.91430 0.00000 0.00001 -0.00002 -0.00001 1.91430 A9 1.85662 0.00000 0.00000 -0.00001 -0.00001 1.85662 A10 1.96618 0.00000 0.00001 0.00000 0.00001 1.96619 A11 1.88696 0.00000 -0.00001 0.00004 0.00003 1.88699 A12 1.88952 0.00000 -0.00001 0.00001 0.00001 1.88952 A13 1.94616 0.00000 -0.00001 -0.00002 -0.00003 1.94612 A14 1.91430 0.00000 0.00001 -0.00002 -0.00001 1.91430 A15 1.85662 0.00000 0.00001 -0.00001 0.00000 1.85662 A16 1.99851 0.00000 0.00001 -0.00001 -0.00001 1.99850 A17 2.16578 0.00000 -0.00001 -0.00001 -0.00002 2.16575 A18 2.11890 0.00000 0.00000 0.00003 0.00003 2.11893 A19 1.91121 0.00000 -0.00002 0.00002 0.00000 1.91121 A20 1.90280 0.00000 -0.00002 -0.00002 -0.00003 1.90277 A21 1.91086 0.00000 0.00001 -0.00001 -0.00001 1.91085 A22 1.86677 0.00000 0.00002 0.00004 0.00006 1.86683 A23 1.93670 0.00000 0.00001 -0.00002 -0.00001 1.93669 A24 1.93476 0.00000 0.00000 -0.00001 -0.00001 1.93475 A25 1.91086 0.00000 0.00000 -0.00001 -0.00001 1.91085 A26 1.91121 0.00000 -0.00002 0.00002 0.00000 1.91121 A27 1.90280 0.00000 -0.00001 -0.00002 -0.00003 1.90277 A28 1.93670 0.00000 0.00001 -0.00002 -0.00001 1.93669 A29 1.93476 0.00000 0.00000 -0.00001 -0.00001 1.93475 A30 1.86677 0.00000 0.00002 0.00004 0.00006 1.86683 A31 1.91694 0.00000 -0.00001 0.00001 0.00000 1.91694 A32 2.24502 0.00000 0.00001 0.00000 0.00001 2.24503 A33 2.12122 0.00000 0.00000 -0.00001 -0.00001 2.12120 A34 1.96263 -0.00001 -0.00002 -0.00006 -0.00008 1.96255 A35 1.91588 0.00000 0.00000 -0.00002 -0.00001 1.91587 A36 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A37 1.82268 0.00000 0.00000 0.00000 0.00001 1.82268 A38 1.88369 0.00000 0.00002 0.00007 0.00010 1.88379 A39 1.97137 0.00000 -0.00001 0.00000 -0.00001 1.97136 A40 1.91588 0.00000 0.00000 -0.00002 -0.00001 1.91587 A41 1.96264 -0.00001 -0.00003 -0.00006 -0.00010 1.96255 A42 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A43 1.82268 0.00000 0.00000 0.00000 0.00000 1.82269 A44 1.97137 0.00000 -0.00001 0.00000 -0.00001 1.97136 A45 1.88368 0.00001 0.00004 0.00007 0.00011 1.88379 A46 1.91694 0.00000 -0.00001 0.00001 0.00000 1.91694 A47 2.24502 0.00000 0.00001 0.00001 0.00001 2.24503 A48 2.12122 0.00000 0.00000 -0.00001 -0.00001 2.12121 A49 1.94522 0.00000 0.00001 -0.00002 0.00000 1.94522 D1 -3.11810 0.00000 -0.00002 -0.00001 -0.00003 -3.11813 D2 1.00651 0.00000 0.00000 0.00000 -0.00001 1.00650 D3 -0.99809 0.00000 0.00000 -0.00002 -0.00002 -0.99811 D4 0.02575 0.00000 -0.00004 0.00002 -0.00002 0.02574 D5 -2.13282 0.00000 -0.00002 0.00002 0.00000 -2.13282 D6 2.14576 0.00000 -0.00001 0.00000 -0.00001 2.14575 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 -3.13926 0.00000 -0.00002 0.00003 0.00001 -3.13925 D9 3.13925 0.00000 0.00002 -0.00002 0.00000 3.13925 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95367 0.00000 0.00000 0.00000 -0.00001 -0.95368 D12 -3.08066 0.00000 -0.00001 0.00002 0.00001 -3.08065 D13 1.16561 0.00000 -0.00001 -0.00003 -0.00004 1.16557 D14 -3.12427 0.00000 0.00000 -0.00001 -0.00002 -3.12429 D15 1.03192 0.00000 0.00000 0.00001 0.00001 1.03193 D16 -1.00499 0.00000 -0.00001 -0.00004 -0.00005 -1.00504 D17 1.07246 0.00000 -0.00001 0.00003 0.00001 1.07248 D18 -1.05453 0.00000 -0.00001 0.00005 0.00004 -1.05449 D19 -3.09144 0.00000 -0.00002 0.00000 -0.00002 -3.09146 D20 -1.07225 0.00000 -0.00001 0.00006 0.00005 -1.07220 D21 0.94869 0.00000 -0.00002 0.00001 -0.00001 0.94868 D22 3.11958 0.00000 -0.00003 0.00001 -0.00002 3.11956 D23 1.07944 0.00000 0.00001 0.00006 0.00007 1.07951 D24 3.10038 0.00000 0.00000 0.00001 0.00001 3.10040 D25 -1.01191 0.00000 -0.00001 0.00000 0.00000 -1.01192 D26 -3.09667 0.00000 0.00000 0.00002 0.00002 -3.09666 D27 -1.07574 0.00000 0.00000 -0.00003 -0.00003 -1.07577 D28 1.09516 0.00000 -0.00002 -0.00004 -0.00005 1.09511 D29 3.11811 0.00000 0.00001 0.00001 0.00002 3.11813 D30 -0.02576 0.00000 0.00004 -0.00002 0.00002 -0.02574 D31 -1.00650 0.00000 0.00000 0.00000 0.00000 -1.00650 D32 2.13281 0.00000 0.00002 -0.00002 0.00000 2.13281 D33 0.99810 0.00000 -0.00001 0.00002 0.00002 0.99811 D34 -2.14577 0.00000 0.00002 0.00000 0.00002 -2.14575 D35 3.08069 0.00000 0.00000 -0.00003 -0.00003 3.08066 D36 -1.16558 0.00000 0.00000 0.00002 0.00002 -1.16556 D37 0.95370 0.00000 -0.00001 -0.00001 -0.00001 0.95369 D38 -1.03189 0.00000 0.00000 -0.00002 -0.00002 -1.03192 D39 1.00502 0.00000 0.00000 0.00003 0.00003 1.00505 D40 3.12430 0.00000 -0.00001 0.00000 0.00000 3.12430 D41 1.05455 0.00000 0.00001 -0.00006 -0.00005 1.05450 D42 3.09146 0.00000 0.00001 -0.00001 0.00000 3.09147 D43 -1.07244 0.00000 0.00000 -0.00003 -0.00003 -1.07247 D44 -0.94864 0.00000 -0.00001 -0.00002 -0.00003 -0.94867 D45 1.07230 0.00000 -0.00002 -0.00007 -0.00009 1.07221 D46 -3.11954 0.00000 0.00000 -0.00002 -0.00001 -3.11955 D47 -3.10034 0.00000 -0.00003 -0.00002 -0.00004 -3.10039 D48 -1.07940 0.00000 -0.00004 -0.00006 -0.00010 -1.07950 D49 1.01195 0.00000 -0.00002 -0.00001 -0.00003 1.01192 D50 1.07577 0.00000 -0.00002 0.00002 0.00000 1.07578 D51 3.09672 0.00000 -0.00004 -0.00002 -0.00006 3.09666 D52 -1.09512 0.00000 -0.00001 0.00003 0.00002 -1.09510 D53 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D54 2.11159 0.00000 -0.00001 0.00001 0.00000 2.11159 D55 -2.09992 0.00000 0.00002 0.00004 0.00006 -2.09985 D56 -2.11164 0.00000 0.00002 0.00001 0.00003 -2.11161 D57 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D58 2.07166 0.00000 0.00004 0.00004 0.00008 2.07173 D59 2.09987 0.00000 -0.00001 -0.00003 -0.00003 2.09984 D60 -2.07170 0.00000 -0.00002 -0.00003 -0.00005 -2.07175 D61 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D62 2.09038 -0.00001 -0.00007 -0.00014 -0.00021 2.09016 D63 0.01404 0.00000 -0.00007 -0.00009 -0.00016 0.01388 D64 -2.08783 0.00000 -0.00007 -0.00013 -0.00020 -2.08803 D65 -1.04716 0.00000 0.00009 -0.00012 -0.00003 -1.04718 D66 -3.12349 0.00000 0.00009 -0.00006 0.00003 -3.12347 D67 1.05782 0.00000 0.00009 -0.00011 -0.00001 1.05781 D68 -0.02409 0.00000 0.00008 0.00015 0.00022 -0.02387 D69 3.11378 0.00000 -0.00007 0.00012 0.00006 3.11383 D70 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 D71 -2.10782 0.00001 0.00005 0.00009 0.00014 -2.10768 D72 2.13317 0.00000 0.00002 0.00000 0.00001 2.13318 D73 2.10774 -0.00001 0.00000 -0.00008 -0.00008 2.10766 D74 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00001 D75 -2.04225 -0.00001 0.00000 -0.00009 -0.00009 -2.04234 D76 -2.13323 0.00000 0.00002 0.00002 0.00004 -2.13319 D77 2.04217 0.00001 0.00006 0.00010 0.00016 2.04232 D78 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D79 -2.09031 0.00000 0.00002 0.00013 0.00015 -2.09015 D80 1.04708 0.00000 0.00003 0.00010 0.00013 1.04721 D81 -0.01396 0.00000 0.00001 0.00008 0.00009 -0.01387 D82 3.12342 0.00000 0.00002 0.00005 0.00007 3.12349 D83 2.08791 0.00000 0.00001 0.00012 0.00013 2.08804 D84 -1.05789 0.00000 0.00002 0.00009 0.00011 -1.05778 D85 0.02406 0.00000 -0.00005 -0.00014 -0.00020 0.02387 D86 -3.11367 0.00000 -0.00006 -0.00012 -0.00018 -3.11385 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-9.707966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5554 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5595 -DE/DX = 0.0 ! ! R7 R(3,4) 1.513 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5554 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5595 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0862 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0967 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0942 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5569 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0967 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.521 -DE/DX = 0.0 ! ! R18 R(15,19) 1.3901 -DE/DX = 0.0 ! ! R19 R(15,21) 1.1976 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5394 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0959 -DE/DX = 0.0 ! ! R22 R(17,18) 1.521 -DE/DX = 0.0 ! ! R23 R(17,23) 1.0959 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3901 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5063 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.4038 -DE/DX = 0.0 ! ! A3 A(4,1,13) 124.0898 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.6537 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.1151 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2609 -DE/DX = 0.0 ! ! A7 A(6,2,10) 111.5067 -DE/DX = 0.0 ! ! A8 A(6,2,16) 109.6815 -DE/DX = 0.0 ! ! A9 A(10,2,16) 106.3766 -DE/DX = 0.0 ! ! A10 A(4,3,5) 112.6538 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.1148 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.2614 -DE/DX = 0.0 ! ! A13 A(5,3,7) 111.5067 -DE/DX = 0.0 ! ! A14 A(5,3,17) 109.6815 -DE/DX = 0.0 ! ! A15 A(7,3,17) 106.3764 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5063 -DE/DX = 0.0 ! ! A17 A(1,4,14) 124.0898 -DE/DX = 0.0 ! ! A18 A(3,4,14) 121.4038 -DE/DX = 0.0 ! ! A19 A(3,7,8) 109.5045 -DE/DX = 0.0 ! ! A20 A(3,7,9) 109.0226 -DE/DX = 0.0 ! ! A21 A(3,7,10) 109.4842 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9579 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.965 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.8535 -DE/DX = 0.0 ! ! A25 A(2,10,7) 109.4843 -DE/DX = 0.0 ! ! A26 A(2,10,11) 109.5044 -DE/DX = 0.0 ! ! A27 A(2,10,12) 109.0227 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.965 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.8534 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9579 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.8326 -DE/DX = 0.0 ! ! A32 A(16,15,21) 128.6303 -DE/DX = 0.0 ! ! A33 A(19,15,21) 121.5367 -DE/DX = 0.0 ! ! A34 A(2,16,15) 112.4505 -DE/DX = 0.0 ! ! A35 A(2,16,17) 109.7721 -DE/DX = 0.0 ! ! A36 A(2,16,22) 109.2781 -DE/DX = 0.0 ! ! A37 A(15,16,17) 104.4318 -DE/DX = 0.0 ! ! A38 A(15,16,22) 107.9274 -DE/DX = 0.0 ! ! A39 A(17,16,22) 112.9512 -DE/DX = 0.0 ! ! A40 A(3,17,16) 109.7719 -DE/DX = 0.0 ! ! A41 A(3,17,18) 112.4511 -DE/DX = 0.0 ! ! A42 A(3,17,23) 109.2778 -DE/DX = 0.0 ! ! A43 A(16,17,18) 104.4319 -DE/DX = 0.0 ! ! A44 A(16,17,23) 112.9514 -DE/DX = 0.0 ! ! A45 A(18,17,23) 107.927 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.8327 -DE/DX = 0.0 ! ! A47 A(17,18,20) 128.6299 -DE/DX = 0.0 ! ! A48 A(19,18,20) 121.5369 -DE/DX = 0.0 ! ! A49 A(15,19,18) 111.4527 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -178.654 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 57.6688 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -57.1866 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) 1.4756 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -122.2015 -DE/DX = 0.0 ! ! D6 D(13,1,2,16) 122.9431 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -179.8662 -DE/DX = 0.0 ! ! D9 D(13,1,4,3) 179.8657 -DE/DX = 0.0 ! ! D10 D(13,1,4,14) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,10,7) -54.6414 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) -176.5089 -DE/DX = 0.0 ! ! D13 D(1,2,10,12) 66.7847 -DE/DX = 0.0 ! ! D14 D(6,2,10,7) -179.0078 -DE/DX = 0.0 ! ! D15 D(6,2,10,11) 59.1247 -DE/DX = 0.0 ! ! D16 D(6,2,10,12) -57.5817 -DE/DX = 0.0 ! ! D17 D(16,2,10,7) 61.4475 -DE/DX = 0.0 ! ! D18 D(16,2,10,11) -60.42 -DE/DX = 0.0 ! ! D19 D(16,2,10,12) -177.1264 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -61.4355 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 54.3558 -DE/DX = 0.0 ! ! D22 D(1,2,16,22) 178.7388 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 61.8475 -DE/DX = 0.0 ! ! D24 D(6,2,16,17) 177.6387 -DE/DX = 0.0 ! ! D25 D(6,2,16,22) -57.9782 -DE/DX = 0.0 ! ! D26 D(10,2,16,15) -177.4264 -DE/DX = 0.0 ! ! D27 D(10,2,16,17) -61.6351 -DE/DX = 0.0 ! ! D28 D(10,2,16,22) 62.748 -DE/DX = 0.0 ! ! D29 D(5,3,4,1) 178.6547 -DE/DX = 0.0 ! ! D30 D(5,3,4,14) -1.4757 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) -57.6684 -DE/DX = 0.0 ! ! D32 D(7,3,4,14) 122.2012 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.1869 -DE/DX = 0.0 ! ! D34 D(17,3,4,14) -122.9435 -DE/DX = 0.0 ! ! D35 D(4,3,7,8) 176.5107 -DE/DX = 0.0 ! ! D36 D(4,3,7,9) -66.7829 -DE/DX = 0.0 ! ! D37 D(4,3,7,10) 54.6431 -DE/DX = 0.0 ! ! D38 D(5,3,7,8) -59.1231 -DE/DX = 0.0 ! ! D39 D(5,3,7,9) 57.5834 -DE/DX = 0.0 ! ! D40 D(5,3,7,10) 179.0093 -DE/DX = 0.0 ! ! D41 D(17,3,7,8) 60.4214 -DE/DX = 0.0 ! ! D42 D(17,3,7,9) 177.1278 -DE/DX = 0.0 ! ! D43 D(17,3,7,10) -61.4462 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -54.3533 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 61.4384 -DE/DX = 0.0 ! ! D46 D(4,3,17,23) -178.7363 -DE/DX = 0.0 ! ! D47 D(5,3,17,16) -177.6367 -DE/DX = 0.0 ! ! D48 D(5,3,17,18) -61.845 -DE/DX = 0.0 ! ! D49 D(5,3,17,23) 57.9803 -DE/DX = 0.0 ! ! D50 D(7,3,17,16) 61.6373 -DE/DX = 0.0 ! ! D51 D(7,3,17,18) 177.429 -DE/DX = 0.0 ! ! D52 D(7,3,17,23) -62.7456 -DE/DX = 0.0 ! ! D53 D(3,7,10,2) -0.0012 -DE/DX = 0.0 ! ! D54 D(3,7,10,11) 120.9852 -DE/DX = 0.0 ! ! D55 D(3,7,10,12) -120.3163 -DE/DX = 0.0 ! ! D56 D(8,7,10,2) -120.9878 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0013 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.6972 -DE/DX = 0.0 ! ! D59 D(9,7,10,2) 120.3137 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.6999 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0014 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) 119.7698 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.8043 -DE/DX = 0.0 ! ! D64 D(19,15,16,22) -119.6238 -DE/DX = 0.0 ! ! D65 D(21,15,16,2) -59.9976 -DE/DX = 0.0 ! ! D66 D(21,15,16,17) -178.9631 -DE/DX = 0.0 ! ! D67 D(21,15,16,22) 60.6088 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -1.3805 -DE/DX = 0.0 ! ! D69 D(21,15,19,18) 178.4064 -DE/DX = 0.0 ! ! D70 D(2,16,17,3) -0.0017 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -120.769 -DE/DX = 0.0 ! ! D72 D(2,16,17,23) 122.2214 -DE/DX = 0.0 ! ! D73 D(15,16,17,3) 120.7648 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0025 -DE/DX = 0.0 ! ! D75 D(15,16,17,23) -117.0121 -DE/DX = 0.0 ! ! D76 D(22,16,17,3) -122.2253 -DE/DX = 0.0 ! ! D77 D(22,16,17,18) 117.0075 -DE/DX = 0.0 ! ! D78 D(22,16,17,23) -0.0021 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -119.7657 -DE/DX = 0.0 ! ! D80 D(3,17,18,20) 59.9932 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.8 -DE/DX = 0.0 ! ! D82 D(16,17,18,20) 178.9589 -DE/DX = 0.0 ! ! D83 D(23,17,18,19) 119.6282 -DE/DX = 0.0 ! ! D84 D(23,17,18,20) -60.6129 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 1.3787 -DE/DX = 0.0 ! ! D86 D(20,18,19,15) -178.4003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930107 -0.669768 1.481924 2 6 0 1.048936 -1.297242 0.110296 3 6 0 1.048912 1.297186 0.110507 4 6 0 0.930087 0.669486 1.482032 5 1 0 1.022271 2.389028 0.143629 6 1 0 1.022316 -2.389090 0.143240 7 6 0 2.359632 0.778468 -0.546819 8 1 0 2.437390 1.170976 -1.567968 9 1 0 3.216675 1.167931 0.010916 10 6 0 2.359638 -0.778390 -0.546963 11 1 0 2.437374 -1.170709 -1.568187 12 1 0 3.216697 -1.167950 0.010679 13 1 0 0.854569 -1.278654 2.378255 14 1 0 0.854533 1.278224 2.378462 15 6 0 -1.486867 -1.148754 -0.213023 16 6 0 -0.123956 -0.769647 -0.771692 17 6 0 -0.123956 0.769713 -0.771589 18 6 0 -1.486890 1.148747 -0.212929 19 8 0 -2.217983 -0.000020 0.066918 20 8 0 -1.934684 2.240937 -0.010945 21 8 0 -1.934685 -2.240968 -0.011226 22 1 0 -0.040920 -1.196917 -1.777431 23 1 0 -0.040882 1.197121 -1.777265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513013 0.000000 3 C 2.400793 2.594428 0.000000 4 C 1.339254 2.400792 1.513013 0.000000 5 H 3.340025 3.686517 1.092669 2.180974 0.000000 6 H 2.180973 1.092669 3.686517 3.340023 4.778118 7 C 2.873452 2.541317 1.555356 2.484293 2.204350 8 H 3.868085 3.291880 2.181990 3.438889 2.532939 9 H 3.281676 3.284212 2.173895 2.764257 2.514777 10 C 2.484298 1.555357 2.541316 2.873462 3.506852 11 H 3.438891 2.181989 3.291861 3.868083 4.195779 12 H 2.764280 2.173897 3.284228 3.281713 4.181540 13 H 1.086212 2.276348 3.437353 2.145732 4.298089 14 H 2.145732 3.437353 2.276348 1.086212 2.501299 15 C 2.990658 2.560641 3.538004 3.467114 4.351882 16 C 2.489942 1.559466 2.534896 2.874263 3.482654 17 C 2.874278 2.534896 1.559469 2.489952 2.184866 18 C 3.467189 3.538044 2.560653 2.990713 2.821581 19 O 3.515861 3.515313 3.515288 3.515840 4.026498 20 O 4.348320 4.629838 3.131655 3.592402 2.964693 21 O 3.592381 3.131674 4.629817 4.348274 5.495856 22 H 3.441536 2.182055 3.312490 3.879486 4.204741 23 H 3.879486 3.312467 2.182052 3.441540 2.498153 6 7 8 9 10 6 H 0.000000 7 C 3.506853 0.000000 8 H 4.195800 1.096748 0.000000 9 H 4.181522 1.094199 1.760730 0.000000 10 C 2.204351 1.556858 2.201937 2.198615 0.000000 11 H 2.532948 2.201937 2.341685 2.927475 1.096748 12 H 2.514769 2.198614 2.927460 2.335881 1.094199 13 H 2.501299 3.879822 4.907003 4.143624 3.327520 14 H 4.298088 3.327513 4.253381 3.346215 3.879834 15 C 2.821587 4.315224 4.755714 5.247903 3.878696 16 C 2.184865 2.935207 3.310675 3.940368 2.493756 17 C 3.482655 2.493754 2.712144 3.454086 2.935187 18 C 4.351926 3.878702 4.151698 4.708928 4.315231 19 O 4.026539 4.683725 5.071152 5.559025 4.683730 20 O 5.495887 4.568055 4.762790 5.261969 5.276822 21 O 2.964735 5.276838 5.760195 6.177184 4.568081 22 H 2.498144 3.343531 3.434066 4.404840 2.729816 23 H 4.204717 2.729787 2.487232 3.716197 3.343469 11 12 13 14 15 11 H 0.000000 12 H 1.760730 0.000000 13 H 4.253390 3.346240 0.000000 14 H 4.907005 4.143668 2.556878 0.000000 15 C 4.151701 4.708920 3.494841 4.253019 0.000000 16 C 2.712134 3.454087 3.337478 3.882614 1.520973 17 C 3.310622 3.940361 3.882632 3.337490 2.418685 18 C 4.755676 5.247935 4.253110 3.494901 2.297501 19 O 5.071138 5.559045 4.051883 4.051851 1.390140 20 O 5.760141 6.177193 5.086819 3.796816 3.425111 21 O 4.762824 5.261995 3.796789 5.086754 1.197579 22 H 2.487250 3.716214 4.251858 4.919309 2.130834 23 H 3.433961 4.404785 4.919313 4.251871 3.168731 16 17 18 19 20 16 C 0.000000 17 C 1.539361 0.000000 18 C 2.418686 1.520972 0.000000 19 O 2.383389 2.383387 1.390136 0.000000 20 O 3.594592 2.453938 1.197579 2.260135 0.000000 21 O 2.453942 3.594592 3.425109 2.260136 4.481905 22 H 1.095885 2.210485 3.168696 3.094154 4.304144 23 H 2.210488 1.095885 2.130827 3.094176 2.792117 21 22 23 21 O 0.000000 22 H 2.792108 0.000000 23 H 4.304166 2.394038 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967309 -0.669659 1.470444 2 6 0 1.061341 -1.297215 0.096931 3 6 0 1.061313 1.297213 0.096987 4 6 0 0.967287 0.669595 1.470472 5 1 0 1.035271 2.389057 0.130519 6 1 0 1.035324 -2.389061 0.130416 7 6 0 2.359946 0.778458 -0.583880 8 1 0 2.419241 1.170904 -1.606291 9 1 0 3.226924 1.167956 -0.041743 10 6 0 2.359953 -0.778400 -0.583931 11 1 0 2.419229 -1.170780 -1.606369 12 1 0 3.226948 -1.167925 -0.041840 13 1 0 0.907978 -1.278492 2.368029 14 1 0 0.907938 1.278387 2.368084 15 6 0 -1.479890 -1.148752 -0.180533 16 6 0 -0.127295 -0.769676 -0.763756 17 6 0 -0.127298 0.769685 -0.763745 18 6 0 -1.479919 1.148749 -0.180577 19 8 0 -2.205833 -0.000002 0.112502 20 8 0 -1.923993 2.240951 0.029399 21 8 0 -1.923986 -2.240955 0.029387 22 1 0 -0.062441 -1.197005 -1.770805 23 1 0 -0.062408 1.197033 -1.770783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841374 0.8930897 0.6622032 ********************************************************************** 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 -- -19.21865 -19.15853 -19.15853 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22834 -10.21957 -10.21954 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20025 -10.19940 -1.13694 -1.07134 Alpha occ. eigenvalues -- -1.03268 -0.89523 -0.79560 -0.78219 -0.76074 Alpha occ. eigenvalues -- -0.68878 -0.63586 -0.63418 -0.61010 -0.57176 Alpha occ. eigenvalues -- -0.54237 -0.51462 -0.50370 -0.48149 -0.46735 Alpha occ. eigenvalues -- -0.46284 -0.43888 -0.43652 -0.43350 -0.42072 Alpha occ. eigenvalues -- -0.41073 -0.40693 -0.39652 -0.37625 -0.37395 Alpha occ. eigenvalues -- -0.34238 -0.33600 -0.32730 -0.31771 -0.30080 Alpha occ. eigenvalues -- -0.27500 -0.26688 Alpha virt. eigenvalues -- -0.02560 -0.00590 -0.00214 0.06354 0.09581 Alpha virt. eigenvalues -- 0.10799 0.12214 0.12779 0.14500 0.14984 Alpha virt. eigenvalues -- 0.15140 0.16193 0.16722 0.17642 0.18463 Alpha virt. eigenvalues -- 0.19496 0.20692 0.21198 0.22587 0.24758 Alpha virt. eigenvalues -- 0.26469 0.26922 0.31844 0.32122 0.34137 Alpha virt. eigenvalues -- 0.37677 0.40318 0.40976 0.43944 0.47276 Alpha virt. eigenvalues -- 0.49225 0.51613 0.54387 0.54931 0.55520 Alpha virt. eigenvalues -- 0.57421 0.59236 0.59726 0.60800 0.61591 Alpha virt. eigenvalues -- 0.61902 0.65359 0.65418 0.65684 0.67675 Alpha virt. eigenvalues -- 0.68374 0.71093 0.72637 0.72686 0.77112 Alpha virt. eigenvalues -- 0.78410 0.79634 0.81195 0.81532 0.83184 Alpha virt. eigenvalues -- 0.83271 0.83637 0.84134 0.85961 0.86016 Alpha virt. eigenvalues -- 0.86835 0.87097 0.90223 0.92205 0.93313 Alpha virt. eigenvalues -- 0.93735 0.95989 0.96660 0.98313 0.99695 Alpha virt. eigenvalues -- 1.00712 1.03832 1.05285 1.08855 1.09465 Alpha virt. eigenvalues -- 1.15509 1.18944 1.19131 1.22721 1.24559 Alpha virt. eigenvalues -- 1.26234 1.33444 1.33857 1.39560 1.40170 Alpha virt. eigenvalues -- 1.42816 1.50633 1.53341 1.54951 1.60566 Alpha virt. eigenvalues -- 1.63224 1.64016 1.67558 1.68946 1.70046 Alpha virt. eigenvalues -- 1.71026 1.71607 1.72593 1.74027 1.74534 Alpha virt. eigenvalues -- 1.76088 1.78012 1.79772 1.80188 1.82493 Alpha virt. eigenvalues -- 1.84847 1.86179 1.87323 1.90040 1.90874 Alpha virt. eigenvalues -- 1.93899 1.96296 1.98086 1.98459 1.98982 Alpha virt. eigenvalues -- 2.01819 2.02796 2.05568 2.08297 2.10851 Alpha virt. eigenvalues -- 2.12832 2.15291 2.22655 2.24259 2.24370 Alpha virt. eigenvalues -- 2.27138 2.27286 2.35812 2.37471 2.40721 Alpha virt. eigenvalues -- 2.42218 2.43186 2.43856 2.46561 2.49488 Alpha virt. eigenvalues -- 2.52523 2.55819 2.61070 2.61472 2.63914 Alpha virt. eigenvalues -- 2.64665 2.68868 2.70881 2.71000 2.73569 Alpha virt. eigenvalues -- 2.74907 2.81120 2.81360 2.85073 2.87277 Alpha virt. eigenvalues -- 2.93682 2.98162 3.00550 3.14365 3.22835 Alpha virt. eigenvalues -- 4.01584 4.08057 4.13594 4.20162 4.28859 Alpha virt. eigenvalues -- 4.37321 4.43848 4.43925 4.54879 4.59483 Alpha virt. eigenvalues -- 4.60474 4.88950 4.94497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953931 0.386727 -0.049122 0.660282 0.006277 -0.034672 2 C 0.386727 4.928581 -0.002066 -0.049124 -0.000123 0.372725 3 C -0.049122 -0.002066 4.928582 0.386726 0.372724 -0.000124 4 C 0.660282 -0.049124 0.386726 4.953929 -0.034671 0.006277 5 H 0.006277 -0.000123 0.372724 -0.034671 0.579109 -0.000001 6 H -0.034672 0.372725 -0.000124 0.006277 -0.000001 0.579111 7 C -0.029238 -0.037324 0.370138 -0.037965 -0.034554 0.004968 8 H 0.000901 0.001056 -0.034428 0.004975 -0.001828 -0.000141 9 H 0.001976 0.001290 -0.030736 -0.003730 -0.002219 -0.000124 10 C -0.037964 0.370136 -0.037325 -0.029238 0.004968 -0.034554 11 H 0.004975 -0.034428 0.001056 0.000901 -0.000141 -0.001828 12 H -0.003730 -0.030735 0.001291 0.001976 -0.000124 -0.002219 13 H 0.370514 -0.043107 0.005372 -0.044425 -0.000120 -0.005465 14 H -0.044425 0.005372 -0.043107 0.370514 -0.005465 -0.000120 15 C -0.000095 -0.026483 0.000979 0.001969 -0.000063 -0.002827 16 C -0.035873 0.343022 -0.035845 -0.031773 0.005752 -0.042521 17 C -0.031774 -0.035844 0.343023 -0.035872 -0.042521 0.005752 18 C 0.001969 0.000980 -0.026482 -0.000096 -0.002827 -0.000063 19 O -0.000175 0.000161 0.000160 -0.000174 0.000126 0.000126 20 O -0.000037 -0.000019 0.000953 -0.000993 0.004519 0.000001 21 O -0.000993 0.000953 -0.000019 -0.000037 0.000001 0.004519 22 H 0.004607 -0.024783 0.001755 0.000955 -0.000150 -0.002317 23 H 0.000955 0.001755 -0.024783 0.004607 -0.002316 -0.000150 7 8 9 10 11 12 1 C -0.029238 0.000901 0.001976 -0.037964 0.004975 -0.003730 2 C -0.037324 0.001056 0.001290 0.370136 -0.034428 -0.030735 3 C 0.370138 -0.034428 -0.030736 -0.037325 0.001056 0.001291 4 C -0.037965 0.004975 -0.003730 -0.029238 0.000901 0.001976 5 H -0.034554 -0.001828 -0.002219 0.004968 -0.000141 -0.000124 6 H 0.004968 -0.000141 -0.000124 -0.034554 -0.001828 -0.002219 7 C 5.075281 0.362647 0.371596 0.351041 -0.032365 -0.029842 8 H 0.362647 0.597742 -0.035077 -0.032366 -0.008282 0.004097 9 H 0.371596 -0.035077 0.572867 -0.029842 0.004098 -0.009699 10 C 0.351041 -0.032366 -0.029842 5.075280 0.362647 0.371596 11 H -0.032365 -0.008282 0.004098 0.362647 0.597743 -0.035077 12 H -0.029842 0.004097 -0.009699 0.371596 -0.035077 0.572867 13 H -0.000127 0.000017 -0.000011 0.003147 -0.000160 0.000454 14 H 0.003147 -0.000160 0.000454 -0.000127 0.000017 -0.000011 15 C -0.000037 -0.000015 0.000009 0.004051 0.000096 -0.000107 16 C -0.023836 0.001311 0.000344 -0.041349 -0.005684 0.004847 17 C -0.041350 -0.005684 0.004847 -0.023837 0.001311 0.000344 18 C 0.004051 0.000096 -0.000107 -0.000037 -0.000015 0.000009 19 O -0.000095 0.000001 0.000001 -0.000095 0.000001 0.000001 20 O 0.000058 0.000000 0.000000 -0.000004 0.000000 0.000000 21 O -0.000004 0.000000 0.000000 0.000058 0.000000 0.000000 22 H 0.000270 -0.000438 0.000011 -0.005647 0.004896 0.000042 23 H -0.005647 0.004896 0.000042 0.000270 -0.000438 0.000011 13 14 15 16 17 18 1 C 0.370514 -0.044425 -0.000095 -0.035873 -0.031774 0.001969 2 C -0.043107 0.005372 -0.026483 0.343022 -0.035844 0.000980 3 C 0.005372 -0.043107 0.000979 -0.035845 0.343023 -0.026482 4 C -0.044425 0.370514 0.001969 -0.031773 -0.035872 -0.000096 5 H -0.000120 -0.005465 -0.000063 0.005752 -0.042521 -0.002827 6 H -0.005465 -0.000120 -0.002827 -0.042521 0.005752 -0.000063 7 C -0.000127 0.003147 -0.000037 -0.023836 -0.041350 0.004051 8 H 0.000017 -0.000160 -0.000015 0.001311 -0.005684 0.000096 9 H -0.000011 0.000454 0.000009 0.000344 0.004847 -0.000107 10 C 0.003147 -0.000127 0.004051 -0.041349 -0.023837 -0.000037 11 H -0.000160 0.000017 0.000096 -0.005684 0.001311 -0.000015 12 H 0.000454 -0.000011 -0.000107 0.004847 0.000344 0.000009 13 H 0.568233 -0.006346 0.000830 0.003275 -0.000146 -0.000019 14 H -0.006346 0.568233 -0.000019 -0.000146 0.003275 0.000830 15 C 0.000830 -0.000019 4.354616 0.293288 -0.041767 -0.018455 16 C 0.003275 -0.000146 0.293288 5.434725 0.243342 -0.041766 17 C -0.000146 0.003275 -0.041767 0.243342 5.434733 0.293286 18 C -0.000019 0.000830 -0.018455 -0.041766 0.293286 4.354619 19 O -0.000021 -0.000021 0.218488 -0.092898 -0.092897 0.218490 20 O 0.000000 -0.000106 -0.000100 0.003296 -0.076035 0.607689 21 O -0.000106 0.000000 0.607689 -0.076033 0.003296 -0.000100 22 H -0.000161 0.000018 -0.026197 0.346893 -0.027230 0.003359 23 H 0.000018 -0.000161 0.003360 -0.027229 0.346890 -0.026197 19 20 21 22 23 1 C -0.000175 -0.000037 -0.000993 0.004607 0.000955 2 C 0.000161 -0.000019 0.000953 -0.024783 0.001755 3 C 0.000160 0.000953 -0.000019 0.001755 -0.024783 4 C -0.000174 -0.000993 -0.000037 0.000955 0.004607 5 H 0.000126 0.004519 0.000001 -0.000150 -0.002316 6 H 0.000126 0.000001 0.004519 -0.002317 -0.000150 7 C -0.000095 0.000058 -0.000004 0.000270 -0.005647 8 H 0.000001 0.000000 0.000000 -0.000438 0.004896 9 H 0.000001 0.000000 0.000000 0.000011 0.000042 10 C -0.000095 -0.000004 0.000058 -0.005647 0.000270 11 H 0.000001 0.000000 0.000000 0.004896 -0.000438 12 H 0.000001 0.000000 0.000000 0.000042 0.000011 13 H -0.000021 0.000000 -0.000106 -0.000161 0.000018 14 H -0.000021 -0.000106 0.000000 0.000018 -0.000161 15 C 0.218488 -0.000100 0.607689 -0.026197 0.003360 16 C -0.092898 0.003296 -0.076033 0.346893 -0.027229 17 C -0.092897 -0.076035 0.003296 -0.027230 0.346890 18 C 0.218490 0.607689 -0.000100 0.003359 -0.026197 19 O 8.318643 -0.065084 -0.065084 0.001669 0.001670 20 O -0.065084 7.962261 -0.000029 -0.000043 -0.000819 21 O -0.065084 -0.000029 7.962261 -0.000820 -0.000043 22 H 0.001669 -0.000043 -0.000820 0.549575 -0.005469 23 H 0.001670 -0.000819 -0.000043 -0.005469 0.549579 Mulliken charges: 1 1 C -0.125015 2 C -0.128720 3 C -0.128721 4 C -0.125012 5 H 0.153649 6 H 0.153648 7 C -0.270810 8 H 0.140680 9 H 0.154010 10 C -0.270809 11 H 0.140680 12 H 0.154010 13 H 0.148356 14 H 0.148356 15 C 0.630791 16 C -0.225139 17 C -0.225139 18 C 0.630786 19 O -0.442991 20 O -0.435506 21 O -0.435507 22 H 0.179202 23 H 0.179200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023341 2 C 0.024928 3 C 0.024929 4 C 0.023344 7 C 0.023881 10 C 0.023881 15 C 0.630791 16 C -0.045936 17 C -0.045940 18 C 0.630786 19 O -0.442991 20 O -0.435506 21 O -0.435507 Electronic spatial extent (au): = 1859.8877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8101 Y= 0.0000 Z= -1.4362 Tot= 5.0199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8104 YY= -82.7033 ZZ= -68.7948 XY= 0.0000 XZ= 2.1837 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7075 YY= -4.6005 ZZ= 9.3080 XY= 0.0000 XZ= 2.1837 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9235 YYY= -0.0002 ZZZ= 0.6253 XYY= 23.7330 XXY= 0.0000 XXZ= -5.4753 XZZ= -7.8067 YZZ= 0.0000 YYZ= 0.5120 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.8627 YYYY= -841.5894 ZZZZ= -330.8765 XXXY= -0.0002 XXXZ= 8.4042 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= 1.3074 ZZZY= 0.0003 XXYY= -381.7546 XXZZ= -262.3590 YYZZ= -174.9675 XXYZ= -0.0004 YYXZ= 5.8034 ZZXY= 0.0001 N-N= 8.301573969636D+02 E-N=-3.087611615982D+03 KE= 6.072025873474D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C10H10O3|JS4211|29 -Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||JS_endo_product_o ptd||0,1|C,0.9301071136,-0.6697681542,1.4819239715|C,1.0489360974,-1.2 972418473,0.1102959382|C,1.0489124847,1.2971859799,0.1105074995|C,0.93 00872492,0.6694858052,1.4820322032|H,1.0222710297,2.3890282896,0.14362 87775|H,1.0223158296,-2.3890899702,0.1432404938|C,2.359632382,0.778467 539,-0.5468186605|H,2.4373897591,1.1709755756,-1.5679684443|H,3.216675 4418,1.167931008,0.0109155446|C,2.3596379849,-0.7783904704,-0.54696274 72|H,2.4373744977,-1.1707089244,-1.5681871215|H,3.2166974078,-1.167950 1324,0.010678798|H,0.8545689355,-1.2786540045,2.3782545008|H,0.8545332 897,1.2782244765,2.3784615171|C,-1.4868669679,-1.148754089,-0.21302334 44|C,-0.1239559467,-0.7696474939,-0.7716920945|C,-0.1239559941,0.76971 31829,-0.7715889135|C,-1.4868903564,1.1487471037,-0.2129294016|O,-2.21 79831941,-0.0000198154,0.0669182887|O,-1.9346835805,2.2409373402,-0.01 09452062|O,-1.9346854011,-2.2409680552,-0.0112262447|H,-0.0409197579,- 1.1969167978,-1.7774306034|H,-0.0408823041,1.1971214542,-1.777264751|| Version=EM64W-G09RevD.01|State=1-A|HF=-612.7582902|RMSD=4.770e-009|RMS F=1.090e-005|Dipole=1.9023389,0.0000265,-0.5307687|Quadrupole=-3.55517 23,-3.4203518,6.9755241,-0.0000985,1.4342539,-0.0006911|PG=C01 [X(C10H 10O3)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 8 minutes 30.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 11:58:42 2013.