Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7796. 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 16-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77939 -0.06096 0.02401 C 1.0094 -0.49746 -0.63982 C -0.1473 1.48747 0.54882 C -1.28621 -0.63564 -1.04991 C 1.42687 0.59462 -1.19642 H 2.16751 0.6688 -1.96509 C 0.65898 1.75857 -0.56573 H 0.74478 2.75134 -0.95551 H -0.60353 2.40129 0.8677 H 1.49855 -1.37685 -1.00354 C 0.81025 0.92789 1.5293 H 1.63923 1.60418 1.54759 H 0.44074 0.80631 2.52608 C 1.20364 -0.45075 0.93954 H 2.20971 -0.64655 1.24675 H 0.55311 -1.21621 1.30801 C -2.98737 0.78641 -0.36667 O -3.00274 1.02162 -1.78353 C -1.9834 0.09738 -2.21465 O -3.83223 1.2484 0.44349 O -1.70992 -0.11364 -3.42471 H -1.48712 -1.67962 -1.17091 H -2.01706 -0.80902 0.7512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3101 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3141 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5264 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.336 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2949 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.07 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.5919 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4021 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.4803 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.5427 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.5304 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5502 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4363 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4419 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 102.3353 calculate D2E/DX2 analytically ! ! A2 A(3,1,17) 104.1914 calculate D2E/DX2 analytically ! ! A3 A(3,1,23) 118.1081 calculate D2E/DX2 analytically ! ! A4 A(4,1,17) 109.3067 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 109.4531 calculate D2E/DX2 analytically ! ! A6 A(17,1,23) 112.7231 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 106.9329 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 109.9352 calculate D2E/DX2 analytically ! ! A9 A(4,2,14) 107.2058 calculate D2E/DX2 analytically ! ! A10 A(5,2,10) 113.5554 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 111.2452 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 107.7928 calculate D2E/DX2 analytically ! ! A13 A(1,3,7) 110.8114 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 109.8103 calculate D2E/DX2 analytically ! ! A15 A(1,3,11) 110.7377 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 108.48 calculate D2E/DX2 analytically ! ! A17 A(7,3,11) 103.1569 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 113.6561 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 101.5065 calculate D2E/DX2 analytically ! ! A20 A(1,4,19) 103.8631 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 116.656 calculate D2E/DX2 analytically ! ! A22 A(2,4,19) 123.2665 calculate D2E/DX2 analytically ! ! A23 A(2,4,22) 105.1939 calculate D2E/DX2 analytically ! ! A24 A(19,4,22) 107.0589 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 126.187 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 107.6089 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 126.2015 calculate D2E/DX2 analytically ! ! A28 A(3,7,5) 117.9742 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 121.0038 calculate D2E/DX2 analytically ! ! A30 A(5,7,8) 121.0172 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 105.8757 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 115.8863 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 104.3792 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 108.871 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 111.8382 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.937 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 111.8734 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 113.216 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 104.2686 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 106.9848 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.5433 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 109.9904 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 110.6006 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 124.7746 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 124.5949 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 100.51 calculate D2E/DX2 analytically ! ! A47 A(4,19,18) 113.4723 calculate D2E/DX2 analytically ! ! A48 A(4,19,21) 123.236 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 123.2728 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,7) 20.2341 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) 140.0587 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,11) -93.6124 calculate D2E/DX2 analytically ! ! D4 D(17,1,3,7) -93.6189 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,9) 26.2057 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,11) 152.5347 calculate D2E/DX2 analytically ! ! D7 D(23,1,3,7) 140.4521 calculate D2E/DX2 analytically ! ! D8 D(23,1,3,9) -99.7233 calculate D2E/DX2 analytically ! ! D9 D(23,1,3,11) 26.6056 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,2) 31.4785 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,19) -97.3374 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,22) 145.1479 calculate D2E/DX2 analytically ! ! D13 D(17,1,4,2) 141.5089 calculate D2E/DX2 analytically ! ! D14 D(17,1,4,19) 12.693 calculate D2E/DX2 analytically ! ! D15 D(17,1,4,22) -104.8217 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,2) -94.5867 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,19) 136.5974 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 19.0828 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,18) 92.2501 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -85.8345 calculate D2E/DX2 analytically ! ! D21 D(4,1,17,18) -16.5385 calculate D2E/DX2 analytically ! ! D22 D(4,1,17,20) 165.3769 calculate D2E/DX2 analytically ! ! D23 D(23,1,17,18) -138.4957 calculate D2E/DX2 analytically ! ! D24 D(23,1,17,20) 43.4197 calculate D2E/DX2 analytically ! ! D25 D(5,2,4,1) -92.7735 calculate D2E/DX2 analytically ! ! D26 D(5,2,4,19) 22.4399 calculate D2E/DX2 analytically ! ! D27 D(5,2,4,22) 145.2411 calculate D2E/DX2 analytically ! ! D28 D(10,2,4,1) 143.53 calculate D2E/DX2 analytically ! ! D29 D(10,2,4,19) -101.2566 calculate D2E/DX2 analytically ! ! D30 D(10,2,4,22) 21.5446 calculate D2E/DX2 analytically ! ! D31 D(14,2,4,1) 26.6198 calculate D2E/DX2 analytically ! ! D32 D(14,2,4,19) 141.8332 calculate D2E/DX2 analytically ! ! D33 D(14,2,4,22) -95.3656 calculate D2E/DX2 analytically ! ! D34 D(4,2,5,6) -120.0154 calculate D2E/DX2 analytically ! ! D35 D(4,2,5,7) 59.4227 calculate D2E/DX2 analytically ! ! D36 D(10,2,5,6) 1.4198 calculate D2E/DX2 analytically ! ! D37 D(10,2,5,7) -179.1421 calculate D2E/DX2 analytically ! ! D38 D(14,2,5,6) 123.2331 calculate D2E/DX2 analytically ! ! D39 D(14,2,5,7) -57.3287 calculate D2E/DX2 analytically ! ! D40 D(4,2,14,11) -74.2796 calculate D2E/DX2 analytically ! ! D41 D(4,2,14,15) 164.7422 calculate D2E/DX2 analytically ! ! D42 D(4,2,14,16) 45.2104 calculate D2E/DX2 analytically ! ! D43 D(5,2,14,11) 42.3051 calculate D2E/DX2 analytically ! ! D44 D(5,2,14,15) -78.6732 calculate D2E/DX2 analytically ! ! D45 D(5,2,14,16) 161.795 calculate D2E/DX2 analytically ! ! D46 D(10,2,14,11) 167.4106 calculate D2E/DX2 analytically ! ! D47 D(10,2,14,15) 46.4324 calculate D2E/DX2 analytically ! ! D48 D(10,2,14,16) -73.0994 calculate D2E/DX2 analytically ! ! D49 D(1,3,7,5) -59.7756 calculate D2E/DX2 analytically ! ! D50 D(1,3,7,8) 121.0105 calculate D2E/DX2 analytically ! ! D51 D(9,3,7,5) 179.6069 calculate D2E/DX2 analytically ! ! D52 D(9,3,7,8) 0.393 calculate D2E/DX2 analytically ! ! D53 D(11,3,7,5) 58.7706 calculate D2E/DX2 analytically ! ! D54 D(11,3,7,8) -120.4433 calculate D2E/DX2 analytically ! ! D55 D(1,3,11,12) 167.4398 calculate D2E/DX2 analytically ! ! D56 D(1,3,11,13) -71.7778 calculate D2E/DX2 analytically ! ! D57 D(1,3,11,14) 49.2654 calculate D2E/DX2 analytically ! ! D58 D(7,3,11,12) 48.8423 calculate D2E/DX2 analytically ! ! D59 D(7,3,11,13) 169.6247 calculate D2E/DX2 analytically ! ! D60 D(7,3,11,14) -69.3321 calculate D2E/DX2 analytically ! ! D61 D(9,3,11,12) -68.4015 calculate D2E/DX2 analytically ! ! D62 D(9,3,11,13) 52.381 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,14) 173.4241 calculate D2E/DX2 analytically ! ! D64 D(1,4,19,18) -6.1456 calculate D2E/DX2 analytically ! ! D65 D(1,4,19,21) 175.3903 calculate D2E/DX2 analytically ! ! D66 D(2,4,19,18) -120.2022 calculate D2E/DX2 analytically ! ! D67 D(2,4,19,21) 61.3337 calculate D2E/DX2 analytically ! ! D68 D(22,4,19,18) 117.8471 calculate D2E/DX2 analytically ! ! D69 D(22,4,19,21) -60.617 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,3) 8.7067 calculate D2E/DX2 analytically ! ! D71 D(2,5,7,8) -172.0795 calculate D2E/DX2 analytically ! ! D72 D(6,5,7,3) -171.8553 calculate D2E/DX2 analytically ! ! D73 D(6,5,7,8) 7.3585 calculate D2E/DX2 analytically ! ! D74 D(3,11,14,2) 24.5829 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,15) 149.1084 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,16) -91.1432 calculate D2E/DX2 analytically ! ! D77 D(12,11,14,2) -89.4317 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,15) 35.0938 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,16) 154.8422 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,2) 149.5028 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,15) -85.9717 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,16) 33.7767 calculate D2E/DX2 analytically ! ! D83 D(1,17,18,19) 11.1585 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,19) -170.7527 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,4) -3.6387 calculate D2E/DX2 analytically ! ! D86 D(17,18,19,21) 174.8248 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779393 -0.060958 0.024009 2 6 0 1.009396 -0.497459 -0.639818 3 6 0 -0.147303 1.487467 0.548815 4 6 0 -1.286207 -0.635636 -1.049911 5 6 0 1.426872 0.594620 -1.196417 6 1 0 2.167511 0.668796 -1.965086 7 6 0 0.658981 1.758568 -0.565728 8 1 0 0.744777 2.751345 -0.955515 9 1 0 -0.603532 2.401287 0.867703 10 1 0 1.498554 -1.376850 -1.003541 11 6 0 0.810252 0.927888 1.529296 12 1 0 1.639228 1.604175 1.547591 13 1 0 0.440740 0.806307 2.526080 14 6 0 1.203642 -0.450746 0.939538 15 1 0 2.209715 -0.646554 1.246745 16 1 0 0.553112 -1.216213 1.308010 17 6 0 -2.987375 0.786406 -0.366669 18 8 0 -3.002738 1.021617 -1.783535 19 6 0 -1.983401 0.097382 -2.214648 20 8 0 -3.832227 1.248401 0.443489 21 8 0 -1.709915 -0.113645 -3.424707 22 1 0 -1.487124 -1.679615 -1.170908 23 1 0 -2.017061 -0.809023 0.751204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.899749 0.000000 3 C 2.310143 2.586645 0.000000 4 C 1.314075 2.336035 2.891469 0.000000 5 C 3.492758 1.294884 2.514168 2.982581 0.000000 6 H 4.479631 2.111331 3.514013 3.803584 1.070000 7 C 3.099054 2.284281 1.402069 3.122564 1.530425 8 H 3.903838 3.274815 2.157824 3.950373 2.274808 9 H 2.856067 3.643745 1.070000 3.655980 3.412796 10 H 3.678637 1.070000 3.650065 2.882089 1.982179 11 C 3.154357 2.603138 1.480332 3.673153 2.814391 12 H 4.096455 3.098114 2.050090 4.507986 2.931531 13 H 3.455647 3.470747 2.172406 4.224838 3.856715 14 C 3.144618 1.591942 2.394658 3.192403 2.388498 15 H 4.213192 2.241008 3.255255 4.182848 2.849981 16 H 2.902388 2.125755 2.894278 3.046301 3.211654 17 C 1.526392 4.206791 3.065225 2.320129 4.495647 18 O 2.436341 4.439921 3.716233 2.496232 4.488706 19 C 2.253503 3.433767 3.597266 1.542728 3.593606 20 O 2.470731 5.259553 3.694173 3.501723 5.547508 21 O 3.449819 3.911212 4.560066 2.468130 3.912334 22 H 2.033052 2.812857 3.844864 1.070000 3.696508 23 H 1.070000 3.345363 2.968303 1.951467 4.198108 6 7 8 9 10 6 H 0.000000 7 C 2.328404 0.000000 8 H 2.716692 1.070000 0.000000 9 H 4.324916 2.015379 2.294472 0.000000 10 H 2.357274 3.275273 4.196723 4.711119 0.000000 11 C 3.757657 2.258769 3.082786 2.146484 3.492971 12 H 3.673271 2.334703 2.895096 2.475400 3.926140 13 H 4.813650 3.242485 3.999639 2.526792 4.282917 14 C 3.258721 2.728287 3.749022 3.377148 2.172602 15 H 3.470992 3.387395 4.306009 4.165016 2.470399 16 H 4.107639 3.517304 4.571848 3.823349 2.502585 17 C 5.398297 3.778973 4.258719 3.132766 5.020841 18 O 5.185453 3.928657 4.209685 3.832590 5.159716 19 C 4.197483 3.529966 4.008976 4.088142 3.970409 20 O 6.491073 4.631387 5.016475 3.454502 6.115805 21 O 4.216295 4.158199 4.508946 5.096446 4.213313 22 H 4.416119 4.097941 4.966003 4.646551 3.005653 23 H 5.203155 3.935484 4.818387 3.509662 3.970026 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.740807 0.000000 14 C 1.550226 2.186816 2.163173 0.000000 15 H 2.125371 2.341313 2.622361 1.070000 0.000000 16 H 2.170774 3.031771 2.363665 1.070000 1.752882 17 C 4.246960 5.073322 4.485573 4.560849 5.627275 18 O 5.051983 5.743138 5.520569 5.222702 6.255802 19 C 4.744613 5.435836 5.371549 4.517364 5.487887 20 O 4.778527 5.593071 4.773980 5.337897 6.382879 21 O 5.654926 6.236299 6.394021 5.258240 6.121271 22 H 4.400922 5.286549 4.854296 3.633776 4.536395 23 H 3.408223 4.452663 3.435151 3.246037 4.258825 16 17 18 19 20 16 H 0.000000 17 C 4.398872 0.000000 18 O 5.216282 1.436339 0.000000 19 C 4.535256 2.213085 1.441915 0.000000 20 O 5.104206 1.258400 2.387282 3.436378 0.000000 21 O 5.360556 3.434180 2.377742 1.258400 4.617610 22 H 3.243816 2.996467 3.157380 2.119765 4.084001 23 H 2.661132 2.176360 3.278369 3.101448 2.760890 21 22 23 21 O 0.000000 22 H 2.753454 0.000000 23 H 4.244541 2.175610 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 -0.578307 -0.687048 -0.803099 2 6 0 1.711650 1.080634 -0.603249 3 6 0 1.081313 -1.019342 0.769162 4 6 0 -0.547656 0.615688 -0.972600 5 6 0 1.835690 1.376087 0.651361 6 1 0 2.197811 2.300739 1.049841 7 6 0 1.357281 0.168595 1.460860 8 1 0 1.248972 0.225309 2.523852 9 1 0 0.768054 -1.758663 1.476391 10 1 0 2.035791 1.860470 -1.260279 11 6 0 2.370123 -1.334025 0.112408 12 1 0 3.115387 -1.251819 0.875771 13 1 0 2.440978 -2.302205 -0.337600 14 6 0 2.529237 -0.235287 -0.969562 15 1 0 3.578502 -0.061152 -1.086264 16 1 0 2.106600 -0.558487 -1.897905 17 6 0 -1.864492 -1.071304 -0.076498 18 8 0 -2.460746 0.081268 0.539238 19 6 0 -1.678460 1.133887 -0.060043 20 8 0 -2.320254 -2.241387 0.005706 21 8 0 -1.914153 2.356926 0.119389 22 1 0 -0.750503 0.976284 -1.959374 23 1 0 -0.478647 -1.172245 -1.751546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525945 0.6961059 0.5456554 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.0394199441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.162185277704 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.46D-04 Max=7.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=6.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.39D-06 Max=1.24D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.12D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.01D-07 Max=5.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 57 RMS=8.19D-08 Max=1.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.00D-08 Max=2.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.23D-09 Max=4.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53063 -1.47338 -1.41015 -1.35797 -1.28268 Alpha occ. eigenvalues -- -1.20922 -1.13986 -0.94496 -0.88277 -0.84920 Alpha occ. eigenvalues -- -0.82667 -0.81213 -0.67695 -0.67078 -0.66432 Alpha occ. eigenvalues -- -0.63656 -0.62142 -0.60204 -0.58560 -0.56364 Alpha occ. eigenvalues -- -0.55322 -0.53377 -0.52962 -0.51849 -0.50485 Alpha occ. eigenvalues -- -0.48108 -0.47042 -0.46051 -0.45469 -0.43274 Alpha occ. eigenvalues -- -0.42211 -0.42047 -0.36491 -0.34120 Alpha virt. eigenvalues -- -0.05441 -0.02576 0.01696 0.03417 0.04319 Alpha virt. eigenvalues -- 0.04709 0.08874 0.10010 0.11657 0.11777 Alpha virt. eigenvalues -- 0.12695 0.13635 0.14059 0.14772 0.14960 Alpha virt. eigenvalues -- 0.15101 0.15361 0.15877 0.16405 0.16515 Alpha virt. eigenvalues -- 0.16945 0.17051 0.17724 0.17905 0.18325 Alpha virt. eigenvalues -- 0.19412 0.21366 0.21713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146643 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.093660 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125483 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163536 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844843 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.131236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884412 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892176 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.128823 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912643 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900670 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.130919 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.899665 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.915090 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.701376 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.201161 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.729235 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.260514 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263918 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.836135 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847268 Mulliken charges: 1 1 C -0.146643 2 C -0.093660 3 C -0.125483 4 C -0.163536 5 C -0.131081 6 H 0.155157 7 C -0.131236 8 H 0.140486 9 H 0.115588 10 H 0.107824 11 C -0.128823 12 H 0.087357 13 H 0.099330 14 C -0.130919 15 H 0.100335 16 H 0.084910 17 C 0.298624 18 O -0.201161 19 C 0.270765 20 O -0.260514 21 O -0.263918 22 H 0.163865 23 H 0.152732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006089 2 C 0.014164 3 C -0.009895 4 C 0.000329 5 C 0.024076 7 C 0.009250 11 C 0.057865 14 C 0.054326 17 C 0.298624 18 O -0.201161 19 C 0.270765 20 O -0.260514 21 O -0.263918 APT charges: 1 1 C -0.146643 2 C -0.093660 3 C -0.125483 4 C -0.163536 5 C -0.131081 6 H 0.155157 7 C -0.131236 8 H 0.140486 9 H 0.115588 10 H 0.107824 11 C -0.128823 12 H 0.087357 13 H 0.099330 14 C -0.130919 15 H 0.100335 16 H 0.084910 17 C 0.298624 18 O -0.201161 19 C 0.270765 20 O -0.260514 21 O -0.263918 22 H 0.163865 23 H 0.152732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006089 2 C 0.014164 3 C -0.009895 4 C 0.000329 5 C 0.024076 7 C 0.009250 11 C 0.057865 14 C 0.054326 17 C 0.298624 18 O -0.201161 19 C 0.270765 20 O -0.260514 21 O -0.263918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1939 Y= -0.1036 Z= -1.5793 Tot= 5.4297 N-N= 4.540394199441D+02 E-N=-8.106248554069D+02 KE=-4.667153192743D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.285 15.285 116.218 9.589 -0.214 72.896 Calling FoFJK, ICntrl= 100147 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 -0.057157762 0.046859965 0.064165181 2 6 0.028449485 -0.095366464 0.096924345 3 6 0.032449456 0.035826008 -0.018049605 4 6 -0.001805139 -0.004356413 -0.101294585 5 6 -0.045131085 0.171103297 0.003013188 6 1 0.000779399 0.010683783 -0.021093057 7 6 0.030773819 -0.057879363 -0.058960244 8 1 -0.004003048 0.012451475 -0.017553265 9 1 -0.036094576 0.011789202 0.013456641 10 1 -0.009459906 -0.037860214 -0.012067920 11 6 -0.022842589 -0.072479173 -0.016261415 12 1 0.033947249 0.019859858 0.008513279 13 1 -0.015369003 -0.003732488 0.030516307 14 6 -0.045626106 0.024377406 -0.032448414 15 1 0.032812726 -0.009903480 -0.003527798 16 1 -0.020653001 -0.023904103 0.017626514 17 6 -0.018640526 0.052553150 0.055845649 18 8 0.029845654 -0.045202438 0.030720598 19 6 0.040447824 -0.009618482 -0.081887587 20 8 0.043363933 -0.024110857 -0.069251759 21 8 -0.034647730 0.028277265 0.070532367 22 1 0.032834262 -0.033002850 -0.008820783 23 1 0.005726665 0.003634918 0.049902364 ------------------------------------------------------------------- Cartesian Forces: Max 0.171103297 RMS 0.044699973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.125660761 RMS 0.023042592 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08114 -0.00117 0.00147 0.00364 0.00661 Eigenvalues --- 0.00723 0.00884 0.01010 0.01235 0.01596 Eigenvalues --- 0.01747 0.01985 0.02324 0.02492 0.02844 Eigenvalues --- 0.03040 0.03177 0.03455 0.03568 0.03763 Eigenvalues --- 0.03853 0.03907 0.04165 0.04346 0.04599 Eigenvalues --- 0.04909 0.06226 0.06616 0.06688 0.07113 Eigenvalues --- 0.08142 0.09228 0.09791 0.10168 0.10610 Eigenvalues --- 0.11906 0.13134 0.15144 0.17256 0.22046 Eigenvalues --- 0.23178 0.23608 0.25678 0.29911 0.32074 Eigenvalues --- 0.33191 0.39298 0.39835 0.39976 0.40119 Eigenvalues --- 0.40494 0.40533 0.40781 0.40958 0.41280 Eigenvalues --- 0.41683 0.44430 0.46373 0.59019 0.77472 Eigenvalues --- 0.85129 0.94694 0.95874 Eigenvectors required to have negative eigenvalues: R1 R5 R15 R9 D15 1 -0.64292 -0.60859 -0.18111 0.12613 0.10565 R2 D54 D12 D53 R6 1 0.09131 0.08976 0.08136 0.08064 0.07838 RFO step: Lambda0=1.231830193D-02 Lambda=-1.62879134D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.04153307 RMS(Int)= 0.00123232 Iteration 2 RMS(Cart)= 0.00134071 RMS(Int)= 0.00059579 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00059579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36554 -0.02106 0.00000 -0.04116 -0.04194 4.32360 R2 2.48324 0.10795 0.00000 0.03498 0.03514 2.51838 R3 2.88446 -0.02399 0.00000 -0.01164 -0.01152 2.87294 R4 2.02201 0.03010 0.00000 0.01665 0.01665 2.03866 R5 4.41447 -0.02578 0.00000 0.18205 0.18249 4.59695 R6 2.44698 0.12566 0.00000 0.03735 0.03824 2.48521 R7 2.02201 0.03089 0.00000 0.01792 0.01792 2.03993 R8 3.00833 -0.02096 0.00000 -0.05362 -0.05387 2.95446 R9 2.64953 0.03530 0.00000 -0.00322 -0.00404 2.64548 R10 2.02201 0.02947 0.00000 0.01869 0.01869 2.04070 R11 2.79742 0.03300 0.00000 0.01124 0.01176 2.80918 R12 2.91533 -0.01499 0.00000 -0.02344 -0.02365 2.89168 R13 2.02201 0.02703 0.00000 0.01273 0.01273 2.03474 R14 2.02201 0.01643 0.00000 0.01121 0.01121 2.03322 R15 2.89208 -0.06681 0.00000 -0.04589 -0.04599 2.84609 R16 2.02201 0.01763 0.00000 0.01309 0.01309 2.03509 R17 2.02201 0.03900 0.00000 0.02537 0.02537 2.04738 R18 2.02201 0.03416 0.00000 0.02170 0.02170 2.04371 R19 2.92950 0.00729 0.00000 -0.00708 -0.00687 2.92263 R20 2.02201 0.03165 0.00000 0.02301 0.02301 2.04502 R21 2.02201 0.03573 0.00000 0.02451 0.02451 2.04652 R22 2.71429 -0.02173 0.00000 -0.02055 -0.02038 2.69391 R23 2.37803 -0.08255 0.00000 -0.02916 -0.02916 2.34887 R24 2.72482 -0.02533 0.00000 -0.01645 -0.01656 2.70826 R25 2.37803 -0.08009 0.00000 -0.02886 -0.02886 2.34917 A1 1.78609 -0.00769 0.00000 0.04850 0.04870 1.83479 A2 1.81848 -0.00414 0.00000 0.01288 0.01272 1.83121 A3 2.06138 -0.00812 0.00000 -0.09114 -0.09162 1.96975 A4 1.90776 -0.01102 0.00000 -0.01096 -0.01157 1.89619 A5 1.91032 0.01811 0.00000 0.03128 0.03249 1.94280 A6 1.96739 0.00966 0.00000 0.01341 0.01251 1.97990 A7 1.86633 -0.02714 0.00000 -0.06901 -0.06780 1.79854 A8 1.91873 -0.00946 0.00000 -0.00960 -0.00957 1.90916 A9 1.87109 0.00119 0.00000 -0.00975 -0.00962 1.86147 A10 1.98191 0.02080 0.00000 0.02854 0.02625 2.00817 A11 1.94159 0.01305 0.00000 0.04123 0.03977 1.98137 A12 1.88134 0.00030 0.00000 0.01578 0.01521 1.89655 A13 1.93402 0.00738 0.00000 -0.02312 -0.02365 1.91038 A14 1.91655 -0.00809 0.00000 -0.01789 -0.01778 1.89877 A15 1.93274 -0.03624 0.00000 -0.01376 -0.01298 1.91976 A16 1.89333 -0.00366 0.00000 0.00613 0.00581 1.89914 A17 1.80043 0.02157 0.00000 0.03440 0.03377 1.83420 A18 1.98367 0.02159 0.00000 0.01645 0.01583 1.99951 A19 1.77162 -0.01391 0.00000 -0.05667 -0.05616 1.71546 A20 1.81275 -0.00268 0.00000 0.01182 0.01219 1.82494 A21 2.03603 0.01784 0.00000 0.03406 0.03151 2.06754 A22 2.15141 0.00934 0.00000 0.03869 0.03847 2.18987 A23 1.83598 -0.01522 0.00000 -0.04736 -0.04667 1.78931 A24 1.86853 0.00716 0.00000 0.02383 0.02329 1.89182 A25 2.20238 0.00645 0.00000 -0.00199 -0.00221 2.20017 A26 1.87813 0.00878 0.00000 0.02733 0.02762 1.90575 A27 2.20263 -0.01524 0.00000 -0.02547 -0.02564 2.17699 A28 2.05904 0.00888 0.00000 0.00169 0.00015 2.05919 A29 2.11192 0.00149 0.00000 0.00932 0.01008 2.12200 A30 2.11215 -0.01041 0.00000 -0.01099 -0.01022 2.10193 A31 1.84788 -0.00393 0.00000 -0.00635 -0.00636 1.84152 A32 2.02260 0.00074 0.00000 -0.00438 -0.00442 2.01817 A33 1.82176 0.01001 0.00000 0.02150 0.02154 1.84331 A34 1.90016 0.00079 0.00000 0.00033 0.00029 1.90045 A35 1.95195 -0.00895 0.00000 -0.01228 -0.01239 1.93956 A36 1.91876 0.00081 0.00000 0.00068 0.00073 1.91949 A37 1.95256 0.00016 0.00000 -0.00075 -0.00178 1.95078 A38 1.97599 -0.00312 0.00000 -0.00938 -0.00903 1.96696 A39 1.81983 -0.00187 0.00000 0.00945 0.00965 1.82948 A40 1.86724 -0.00416 0.00000 -0.00184 -0.00156 1.86568 A41 1.92935 0.00892 0.00000 0.00679 0.00701 1.93636 A42 1.91969 0.00069 0.00000 -0.00385 -0.00397 1.91572 A43 1.93034 -0.01569 0.00000 -0.01077 -0.01055 1.91979 A44 2.17773 0.03273 0.00000 0.03335 0.03320 2.21093 A45 2.17459 -0.01689 0.00000 -0.02213 -0.02230 2.15229 A46 1.75423 0.05394 0.00000 0.03303 0.03315 1.78738 A47 1.98047 -0.02248 0.00000 -0.02093 -0.02120 1.95927 A48 2.15087 0.03908 0.00000 0.04720 0.04733 2.19820 A49 2.15152 -0.01657 0.00000 -0.02609 -0.02597 2.12554 D1 0.35315 0.00179 0.00000 0.02116 0.02162 0.37477 D2 2.44449 -0.00330 0.00000 0.00261 0.00341 2.44789 D3 -1.63384 -0.00765 0.00000 0.00074 0.00174 -1.63211 D4 -1.63396 0.01812 0.00000 0.01048 0.01028 -1.62368 D5 0.45738 0.01302 0.00000 -0.00807 -0.00793 0.44944 D6 2.66223 0.00868 0.00000 -0.00994 -0.00960 2.65263 D7 2.45135 0.01442 0.00000 0.04550 0.04408 2.49543 D8 -1.74050 0.00932 0.00000 0.02695 0.02587 -1.71463 D9 0.46436 0.00498 0.00000 0.02508 0.02420 0.48855 D10 0.54940 0.01427 0.00000 -0.00696 -0.00696 0.54244 D11 -1.69886 0.01165 0.00000 -0.02880 -0.02884 -1.72770 D12 2.53331 -0.00502 0.00000 -0.08500 -0.08572 2.44759 D13 2.46980 0.00219 0.00000 0.02546 0.02534 2.49514 D14 0.22154 -0.00043 0.00000 0.00361 0.00347 0.22500 D15 -1.82948 -0.01710 0.00000 -0.05258 -0.05341 -1.88289 D16 -1.65085 0.01891 0.00000 0.05559 0.05514 -1.59571 D17 2.38408 0.01629 0.00000 0.03374 0.03326 2.41733 D18 0.33306 -0.00037 0.00000 -0.02245 -0.02362 0.30944 D19 1.61007 -0.00116 0.00000 0.06956 0.06965 1.67972 D20 -1.49809 -0.00549 0.00000 0.05587 0.05596 -1.44214 D21 -0.28865 0.01365 0.00000 0.01322 0.01328 -0.27537 D22 2.88637 0.00932 0.00000 -0.00046 -0.00041 2.88596 D23 -2.41721 -0.00814 0.00000 -0.02794 -0.02867 -2.44587 D24 0.75782 -0.01247 0.00000 -0.04163 -0.04236 0.71546 D25 -1.61920 0.00825 0.00000 0.02379 0.02450 -1.59471 D26 0.39165 -0.00169 0.00000 0.01340 0.01323 0.40488 D27 2.53494 0.00083 0.00000 0.03059 0.02923 2.56417 D28 2.50507 0.00586 0.00000 0.03875 0.03923 2.54430 D29 -1.76726 -0.00409 0.00000 0.02836 0.02797 -1.73929 D30 0.37602 -0.00156 0.00000 0.04555 0.04397 0.41999 D31 0.46460 0.00985 0.00000 0.03059 0.03160 0.49621 D32 2.47546 -0.00009 0.00000 0.02019 0.02034 2.49580 D33 -1.66444 0.00244 0.00000 0.03739 0.03634 -1.62810 D34 -2.09466 0.00867 0.00000 0.02868 0.02878 -2.06588 D35 1.03712 0.00825 0.00000 0.01403 0.01418 1.05131 D36 0.02478 -0.00916 0.00000 -0.01370 -0.01406 0.01072 D37 -3.12662 -0.00958 0.00000 -0.02834 -0.02866 3.12791 D38 2.15082 0.01622 0.00000 0.05887 0.06031 2.21114 D39 -1.00058 0.01580 0.00000 0.04423 0.04572 -0.95486 D40 -1.29642 -0.01095 0.00000 0.00040 0.00031 -1.29612 D41 2.87529 -0.00336 0.00000 0.01017 0.01012 2.88541 D42 0.78907 -0.00133 0.00000 0.01384 0.01367 0.80274 D43 0.73836 -0.03580 0.00000 -0.06597 -0.06604 0.67232 D44 -1.37311 -0.02821 0.00000 -0.05620 -0.05623 -1.42934 D45 2.82386 -0.02618 0.00000 -0.05252 -0.05268 2.77118 D46 2.92187 -0.00064 0.00000 0.00857 0.00879 2.93065 D47 0.81040 0.00695 0.00000 0.01834 0.01860 0.82899 D48 -1.27583 0.00898 0.00000 0.02201 0.02215 -1.25368 D49 -1.04328 -0.00735 0.00000 -0.04668 -0.04652 -1.08980 D50 2.11203 -0.00348 0.00000 -0.04800 -0.04767 2.06436 D51 3.13473 0.00044 0.00000 -0.01436 -0.01424 3.12050 D52 0.00686 0.00431 0.00000 -0.01568 -0.01539 -0.00853 D53 1.02574 -0.03417 0.00000 -0.05444 -0.05448 0.97126 D54 -2.10213 -0.03030 0.00000 -0.05576 -0.05564 -2.15777 D55 2.92238 0.00987 0.00000 0.00952 0.00918 2.93155 D56 -1.25276 0.00845 0.00000 0.00256 0.00223 -1.25053 D57 0.85984 0.01712 0.00000 0.01632 0.01617 0.87601 D58 0.85246 0.00632 0.00000 0.02383 0.02439 0.87685 D59 2.96051 0.00490 0.00000 0.01687 0.01744 2.97795 D60 -1.21007 0.01357 0.00000 0.03063 0.03139 -1.17869 D61 -1.19383 -0.01307 0.00000 -0.01262 -0.01276 -1.20659 D62 0.91422 -0.01449 0.00000 -0.01958 -0.01972 0.89450 D63 3.02682 -0.00582 0.00000 -0.00582 -0.00577 3.02105 D64 -0.10726 -0.00599 0.00000 -0.01500 -0.01467 -0.12193 D65 3.06114 -0.00718 0.00000 -0.02187 -0.02153 3.03961 D66 -2.09792 0.00936 0.00000 0.02834 0.02837 -2.06956 D67 1.07047 0.00817 0.00000 0.02147 0.02151 1.09198 D68 2.05682 0.01691 0.00000 0.04292 0.04215 2.09897 D69 -1.05797 0.01571 0.00000 0.03605 0.03529 -1.02267 D70 0.15196 -0.00071 0.00000 -0.01119 -0.01079 0.14117 D71 -3.00335 -0.00448 0.00000 -0.00971 -0.00948 -3.01283 D72 -2.99944 -0.00098 0.00000 -0.02567 -0.02499 -3.02443 D73 0.12843 -0.00475 0.00000 -0.02419 -0.02368 0.10475 D74 0.42905 -0.00677 0.00000 0.00324 0.00297 0.43202 D75 2.60243 -0.01349 0.00000 -0.01032 -0.01056 2.59187 D76 -1.59075 -0.01014 0.00000 -0.01225 -0.01234 -1.60309 D77 -1.56088 -0.00359 0.00000 0.00443 0.00438 -1.55650 D78 0.61250 -0.01032 0.00000 -0.00913 -0.00915 0.60335 D79 2.70251 -0.00696 0.00000 -0.01106 -0.01094 2.69157 D80 2.60932 0.00080 0.00000 0.01171 0.01167 2.62098 D81 -1.50049 -0.00593 0.00000 -0.00185 -0.00186 -1.50235 D82 0.58951 -0.00257 0.00000 -0.00378 -0.00365 0.58587 D83 0.19475 -0.00755 0.00000 -0.01512 -0.01520 0.17955 D84 -2.98020 -0.00208 0.00000 -0.00018 -0.00079 -2.98098 D85 -0.06351 0.01174 0.00000 0.01906 0.01899 -0.04452 D86 3.05127 0.01390 0.00000 0.02722 0.02681 3.07807 Item Value Threshold Converged? Maximum Force 0.125661 0.000450 NO RMS Force 0.023043 0.000300 NO Maximum Displacement 0.199965 0.001800 NO RMS Displacement 0.041454 0.001200 NO Predicted change in Energy=-5.246321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762038 -0.024391 0.006475 2 6 0 1.071345 -0.499300 -0.605634 3 6 0 -0.137278 1.490207 0.554991 4 6 0 -1.309328 -0.639907 -1.085406 5 6 0 1.424683 0.627842 -1.183769 6 1 0 2.137009 0.733462 -1.983187 7 6 0 0.645849 1.762981 -0.572887 8 1 0 0.705782 2.753273 -0.991811 9 1 0 -0.610024 2.405026 0.880232 10 1 0 1.565705 -1.381478 -0.983330 11 6 0 0.800594 0.894318 1.542492 12 1 0 1.644695 1.572116 1.585985 13 1 0 0.406538 0.761390 2.540821 14 6 0 1.213960 -0.473631 0.951069 15 1 0 2.226584 -0.665802 1.280866 16 1 0 0.558778 -1.261157 1.302309 17 6 0 -2.969075 0.817394 -0.375315 18 8 0 -3.020268 0.982602 -1.790338 19 6 0 -2.024239 0.057689 -2.244634 20 8 0 -3.797488 1.322685 0.401462 21 8 0 -1.815732 -0.138159 -3.454400 22 1 0 -1.466375 -1.701043 -1.178633 23 1 0 -1.963174 -0.728557 0.798641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.937393 0.000000 3 C 2.287951 2.601146 0.000000 4 C 1.332671 2.432603 2.932914 0.000000 5 C 3.463709 1.315119 2.491321 3.015241 0.000000 6 H 4.442484 2.133774 3.491045 3.816987 1.075934 7 C 3.054223 2.302181 1.399929 3.139947 1.506088 8 H 3.847353 3.295755 2.167645 3.947544 2.251916 9 H 2.827128 3.670138 1.079891 3.691122 3.399782 10 H 3.727637 1.079483 3.676025 2.970886 2.024211 11 C 3.125773 2.574864 1.486556 3.702900 2.809448 12 H 4.080382 3.069641 2.060361 4.555835 2.934552 13 H 3.426819 3.454199 2.184132 4.249395 3.863551 14 C 3.154463 1.563433 2.416481 3.246823 2.411468 15 H 4.236106 2.218374 3.280719 4.254714 2.896720 16 H 2.931717 2.117404 2.934788 3.094666 3.240168 17 C 1.520297 4.255787 3.055686 2.320068 4.471536 18 O 2.413651 4.510084 3.750981 2.461053 4.500152 19 C 2.267813 3.546716 3.667509 1.530211 3.653159 20 O 2.472587 5.295226 3.667256 3.500498 5.501530 21 O 3.463161 4.071991 4.641551 2.473930 4.030238 22 H 2.074382 2.865752 3.867302 1.076737 3.712404 23 H 1.078811 3.351545 2.883777 1.996248 4.152991 6 7 8 9 10 6 H 0.000000 7 C 2.296174 0.000000 8 H 2.666623 1.076925 0.000000 9 H 4.305751 2.025091 2.314556 0.000000 10 H 2.408126 3.301851 4.223234 4.748081 0.000000 11 C 3.773897 2.292019 3.144423 2.170408 3.484885 12 H 3.699284 2.386388 2.986925 2.505112 3.915526 13 H 4.843755 3.279578 4.066526 2.548037 4.284297 14 C 3.304383 2.765433 3.800781 3.408606 2.165598 15 H 3.552465 3.440075 4.378125 4.199624 2.464861 16 H 4.154973 3.559403 4.626040 3.871065 2.500505 17 C 5.353914 3.741771 4.199080 3.108391 5.076313 18 O 5.166892 3.941014 4.201949 3.868399 5.222192 19 C 4.223862 3.582196 4.035933 4.156294 4.068143 20 O 6.422772 4.570171 4.926179 3.400090 6.163927 21 O 4.306780 4.239910 4.558812 5.168227 4.368770 22 H 4.422499 4.102180 4.959244 4.672479 3.055123 23 H 5.166001 3.859514 4.738374 3.414237 4.006833 11 12 13 14 15 11 C 0.000000 12 H 1.083425 0.000000 13 H 1.081485 1.761256 0.000000 14 C 1.546589 2.184887 2.168990 0.000000 15 H 2.129759 2.332375 2.633806 1.082176 0.000000 16 H 2.182254 3.047478 2.376507 1.082973 1.771012 17 C 4.230166 5.069830 4.461138 4.574256 5.651343 18 O 5.070950 5.788693 5.527284 5.250201 6.299126 19 C 4.798120 5.516177 5.413358 4.580474 5.569747 20 O 4.756869 5.575183 4.750341 5.351955 6.404442 21 O 5.734118 6.348629 6.456807 5.357213 6.248318 22 H 4.390851 5.294851 4.837946 3.636807 4.556184 23 H 3.290205 4.350831 3.297070 3.190987 4.217885 16 17 18 19 20 16 H 0.000000 17 C 4.424990 0.000000 18 O 5.235312 1.425554 0.000000 19 C 4.581717 2.228053 1.433152 0.000000 20 O 5.144397 1.242969 2.350259 3.427310 0.000000 21 O 5.433756 3.424040 2.340111 1.243128 4.574834 22 H 3.232618 3.040715 3.160809 2.130893 4.132036 23 H 2.626325 2.186315 3.278464 3.143792 2.780298 21 22 23 21 O 0.000000 22 H 2.782763 0.000000 23 H 4.296355 2.258794 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 -0.542265 -0.674408 -0.783481 2 6 0 1.770525 1.123500 -0.567132 3 6 0 1.116488 -1.019522 0.754100 4 6 0 -0.581767 0.645656 -0.962029 5 6 0 1.810223 1.373065 0.723479 6 1 0 2.109389 2.300090 1.180380 7 6 0 1.334483 0.159121 1.477343 8 1 0 1.181007 0.203889 2.542336 9 1 0 0.801716 -1.794225 1.437415 10 1 0 2.081476 1.940414 -1.200570 11 6 0 2.403147 -1.292052 0.061220 12 1 0 3.164912 -1.227952 0.828954 13 1 0 2.477364 -2.254663 -0.426102 14 6 0 2.563668 -0.159198 -0.979362 15 1 0 3.625227 0.022311 -1.085446 16 1 0 2.144433 -0.449000 -1.934917 17 6 0 -1.820535 -1.108768 -0.084439 18 8 0 -2.476065 0.023907 0.480831 19 6 0 -1.743242 1.117943 -0.084835 20 8 0 -2.251972 -2.269782 0.019868 21 8 0 -2.065943 2.300071 0.124464 22 1 0 -0.732788 1.024383 -1.958584 23 1 0 -0.365235 -1.190840 -1.713960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595892 0.6844468 0.5394596 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2788507446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.007767 0.003269 -0.011809 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.109780330896 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0024 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 -0.044756576 0.023344656 0.044906793 2 6 0.044222957 -0.066723107 0.072415700 3 6 0.034642974 0.038954484 -0.013800138 4 6 -0.016236202 -0.003810209 -0.070703479 5 6 -0.048559615 0.125442003 0.009013763 6 1 -0.002440366 0.006937239 -0.017581028 7 6 0.026028816 -0.047554437 -0.045211889 8 1 -0.005714725 0.008375231 -0.014576142 9 1 -0.030631216 0.004896946 0.012043283 10 1 -0.010222865 -0.028311230 -0.010829723 11 6 -0.021562613 -0.059592611 -0.015434750 12 1 0.024992575 0.013845268 0.008247462 13 1 -0.012524649 -0.002486814 0.021502125 14 6 -0.041980116 0.019543287 -0.026767980 15 1 0.024586054 -0.008320470 -0.003602443 16 1 -0.014785375 -0.017256003 0.014505977 17 6 -0.002334636 0.043024607 0.036927534 18 8 0.020765197 -0.032299627 0.021737045 19 6 0.031692432 -0.005482194 -0.055314799 20 8 0.025734070 -0.017493260 -0.047419783 21 8 -0.023430390 0.020107340 0.046518231 22 1 0.032817598 -0.023972088 -0.005852802 23 1 0.009696669 0.008830990 0.039277044 ------------------------------------------------------------------- Cartesian Forces: Max 0.125442003 RMS 0.033923015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087885826 RMS 0.017090601 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08054 -0.00083 0.00148 0.00363 0.00661 Eigenvalues --- 0.00722 0.00884 0.01012 0.01233 0.01595 Eigenvalues --- 0.01749 0.01983 0.02322 0.02494 0.02833 Eigenvalues --- 0.03040 0.03180 0.03459 0.03572 0.03757 Eigenvalues --- 0.03850 0.03918 0.04162 0.04344 0.04597 Eigenvalues --- 0.04901 0.06225 0.06585 0.06687 0.07121 Eigenvalues --- 0.08140 0.09227 0.09790 0.10155 0.10606 Eigenvalues --- 0.11899 0.13137 0.15155 0.17265 0.22044 Eigenvalues --- 0.23168 0.23674 0.25707 0.29912 0.32070 Eigenvalues --- 0.33178 0.39292 0.39836 0.39976 0.40119 Eigenvalues --- 0.40489 0.40529 0.40781 0.40956 0.41274 Eigenvalues --- 0.41682 0.44421 0.46369 0.59008 0.77283 Eigenvalues --- 0.85041 0.94705 0.95977 Eigenvectors required to have negative eigenvalues: R1 R5 R15 R9 D15 1 0.64682 0.60530 0.18315 -0.12565 -0.10650 R2 D54 D12 D53 R6 1 -0.08940 -0.08913 -0.08120 -0.08035 -0.07679 RFO step: Lambda0=6.371760353D-03 Lambda=-1.19323785D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.04444454 RMS(Int)= 0.00136454 Iteration 2 RMS(Cart)= 0.00146995 RMS(Int)= 0.00065643 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00065643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32360 -0.01897 0.00000 -0.07731 -0.07802 4.24558 R2 2.51838 0.07599 0.00000 0.03007 0.03016 2.54854 R3 2.87294 -0.01796 0.00000 -0.01029 -0.01016 2.86279 R4 2.03866 0.02127 0.00000 0.01313 0.01313 2.05178 R5 4.59695 -0.02052 0.00000 0.16937 0.16969 4.76664 R6 2.48521 0.08789 0.00000 0.03100 0.03192 2.51713 R7 2.03993 0.02224 0.00000 0.01456 0.01456 2.05449 R8 2.95446 -0.01812 0.00000 -0.04868 -0.04885 2.90561 R9 2.64548 0.02417 0.00000 -0.00386 -0.00472 2.64076 R10 2.04070 0.02119 0.00000 0.01551 0.01551 2.05621 R11 2.80918 0.02261 0.00000 0.00758 0.00811 2.81729 R12 2.89168 -0.01158 0.00000 -0.02334 -0.02355 2.86813 R13 2.03474 0.01934 0.00000 0.00990 0.00990 2.04463 R14 2.03322 0.01213 0.00000 0.01053 0.01053 2.04375 R15 2.84609 -0.05319 0.00000 -0.04612 -0.04622 2.79988 R16 2.03509 0.01305 0.00000 0.01173 0.01173 2.04682 R17 2.04738 0.02846 0.00000 0.02240 0.02240 2.06977 R18 2.04371 0.02472 0.00000 0.01885 0.01885 2.06256 R19 2.92263 0.00420 0.00000 -0.00793 -0.00767 2.91495 R20 2.04502 0.02339 0.00000 0.02065 0.02065 2.06566 R21 2.04652 0.02620 0.00000 0.02159 0.02159 2.06811 R22 2.69391 -0.01518 0.00000 -0.01659 -0.01644 2.67747 R23 2.34887 -0.05390 0.00000 -0.01962 -0.01962 2.32925 R24 2.70826 -0.01828 0.00000 -0.01253 -0.01266 2.69561 R25 2.34917 -0.05237 0.00000 -0.01967 -0.01967 2.32951 A1 1.83479 -0.00562 0.00000 0.05583 0.05603 1.89082 A2 1.83121 -0.00501 0.00000 0.00794 0.00769 1.83889 A3 1.96975 -0.00788 0.00000 -0.10114 -0.10160 1.86815 A4 1.89619 -0.00766 0.00000 -0.01091 -0.01150 1.88469 A5 1.94280 0.01508 0.00000 0.03486 0.03615 1.97895 A6 1.97990 0.00880 0.00000 0.01605 0.01480 1.99470 A7 1.79854 -0.02124 0.00000 -0.06825 -0.06686 1.73167 A8 1.90916 -0.00805 0.00000 -0.00987 -0.00971 1.89944 A9 1.86147 -0.00112 0.00000 -0.01792 -0.01782 1.84365 A10 2.00817 0.01505 0.00000 0.02745 0.02493 2.03310 A11 1.98137 0.01081 0.00000 0.03876 0.03675 2.01812 A12 1.89655 0.00140 0.00000 0.01958 0.01885 1.91540 A13 1.91038 0.00336 0.00000 -0.02510 -0.02540 1.88498 A14 1.89877 -0.00633 0.00000 -0.02029 -0.02021 1.87856 A15 1.91976 -0.02943 0.00000 -0.01639 -0.01554 1.90422 A16 1.89914 -0.00111 0.00000 0.01072 0.01033 1.90947 A17 1.83420 0.01811 0.00000 0.03499 0.03406 1.86826 A18 1.99951 0.01626 0.00000 0.01611 0.01535 2.01485 A19 1.71546 -0.00951 0.00000 -0.05570 -0.05519 1.66028 A20 1.82494 -0.00162 0.00000 0.01213 0.01256 1.83750 A21 2.06754 0.01338 0.00000 0.03194 0.02896 2.09650 A22 2.18987 0.00545 0.00000 0.03912 0.03880 2.22867 A23 1.78931 -0.01335 0.00000 -0.05381 -0.05287 1.73644 A24 1.89182 0.00704 0.00000 0.02742 0.02678 1.91861 A25 2.20017 0.00268 0.00000 -0.00742 -0.00767 2.19250 A26 1.90575 0.00956 0.00000 0.03072 0.03107 1.93682 A27 2.17699 -0.01225 0.00000 -0.02366 -0.02385 2.15314 A28 2.05919 0.00453 0.00000 -0.00006 -0.00159 2.05761 A29 2.12200 0.00176 0.00000 0.00686 0.00762 2.12962 A30 2.10193 -0.00631 0.00000 -0.00675 -0.00599 2.09594 A31 1.84152 -0.00302 0.00000 -0.00565 -0.00563 1.83589 A32 2.01817 -0.00006 0.00000 -0.00604 -0.00610 2.01207 A33 1.84331 0.00849 0.00000 0.02249 0.02249 1.86580 A34 1.90045 0.00053 0.00000 -0.00040 -0.00045 1.90000 A35 1.93956 -0.00737 0.00000 -0.01193 -0.01207 1.92749 A36 1.91949 0.00091 0.00000 0.00093 0.00105 1.92054 A37 1.95078 -0.00060 0.00000 -0.00072 -0.00172 1.94905 A38 1.96696 -0.00294 0.00000 -0.01093 -0.01060 1.95636 A39 1.82948 -0.00022 0.00000 0.01102 0.01124 1.84072 A40 1.86568 -0.00241 0.00000 0.00085 0.00114 1.86682 A41 1.93636 0.00640 0.00000 0.00468 0.00488 1.94123 A42 1.91572 0.00009 0.00000 -0.00489 -0.00500 1.91072 A43 1.91979 -0.01156 0.00000 -0.00812 -0.00792 1.91187 A44 2.21093 0.02634 0.00000 0.03224 0.03211 2.24303 A45 2.15229 -0.01471 0.00000 -0.02389 -0.02403 2.12826 A46 1.78738 0.03945 0.00000 0.02785 0.02791 1.81529 A47 1.95927 -0.01684 0.00000 -0.01843 -0.01873 1.94054 A48 2.19820 0.03094 0.00000 0.04531 0.04545 2.24365 A49 2.12554 -0.01408 0.00000 -0.02676 -0.02662 2.09892 D1 0.37477 0.00089 0.00000 0.02041 0.02095 0.39572 D2 2.44789 -0.00223 0.00000 0.00680 0.00773 2.45563 D3 -1.63211 -0.00632 0.00000 0.00173 0.00288 -1.62922 D4 -1.62368 0.01388 0.00000 0.00605 0.00591 -1.61777 D5 0.44944 0.01076 0.00000 -0.00756 -0.00731 0.44214 D6 2.65263 0.00667 0.00000 -0.01264 -0.01216 2.64047 D7 2.49543 0.01117 0.00000 0.04190 0.04021 2.53564 D8 -1.71463 0.00804 0.00000 0.02829 0.02699 -1.68764 D9 0.48855 0.00395 0.00000 0.02321 0.02214 0.51070 D10 0.54244 0.01144 0.00000 -0.00638 -0.00649 0.53595 D11 -1.72770 0.01044 0.00000 -0.02907 -0.02917 -1.75687 D12 2.44759 -0.00579 0.00000 -0.09415 -0.09493 2.35267 D13 2.49514 -0.00019 0.00000 0.02435 0.02420 2.51935 D14 0.22500 -0.00119 0.00000 0.00167 0.00152 0.22652 D15 -1.88289 -0.01741 0.00000 -0.06341 -0.06423 -1.94713 D16 -1.59571 0.01600 0.00000 0.06120 0.06067 -1.53504 D17 2.41733 0.01501 0.00000 0.03852 0.03799 2.45532 D18 0.30944 -0.00122 0.00000 -0.02656 -0.02777 0.28167 D19 1.67972 -0.00058 0.00000 0.07808 0.07813 1.75785 D20 -1.44214 -0.00425 0.00000 0.06536 0.06545 -1.37668 D21 -0.27537 0.01143 0.00000 0.01546 0.01551 -0.25986 D22 2.88596 0.00775 0.00000 0.00274 0.00283 2.88880 D23 -2.44587 -0.00856 0.00000 -0.03286 -0.03369 -2.47957 D24 0.71546 -0.01223 0.00000 -0.04558 -0.04637 0.66909 D25 -1.59471 0.00656 0.00000 0.03190 0.03245 -1.56226 D26 0.40488 -0.00102 0.00000 0.01957 0.01924 0.42413 D27 2.56417 -0.00029 0.00000 0.03389 0.03227 2.59644 D28 2.54430 0.00503 0.00000 0.04346 0.04400 2.58830 D29 -1.73929 -0.00255 0.00000 0.03113 0.03080 -1.70850 D30 0.41999 -0.00182 0.00000 0.04545 0.04383 0.46382 D31 0.49621 0.00817 0.00000 0.03534 0.03645 0.53266 D32 2.49580 0.00058 0.00000 0.02301 0.02325 2.51905 D33 -1.62810 0.00132 0.00000 0.03733 0.03628 -1.59182 D34 -2.06588 0.00797 0.00000 0.02620 0.02628 -2.03960 D35 1.05131 0.00705 0.00000 0.01037 0.01053 1.06184 D36 0.01072 -0.00806 0.00000 -0.01672 -0.01701 -0.00629 D37 3.12791 -0.00898 0.00000 -0.03255 -0.03275 3.09515 D38 2.21114 0.01683 0.00000 0.06976 0.07114 2.28228 D39 -0.95486 0.01591 0.00000 0.05393 0.05540 -0.89946 D40 -1.29612 -0.00883 0.00000 0.00323 0.00318 -1.29294 D41 2.88541 -0.00320 0.00000 0.01039 0.01036 2.89577 D42 0.80274 -0.00159 0.00000 0.01527 0.01513 0.81787 D43 0.67232 -0.02957 0.00000 -0.06992 -0.07006 0.60226 D44 -1.42934 -0.02393 0.00000 -0.06275 -0.06288 -1.49222 D45 2.77118 -0.02232 0.00000 -0.05787 -0.05811 2.71307 D46 2.93065 0.00051 0.00000 0.01438 0.01469 2.94535 D47 0.82899 0.00614 0.00000 0.02154 0.02188 0.85087 D48 -1.25368 0.00775 0.00000 0.02642 0.02665 -1.22703 D49 -1.08980 -0.00516 0.00000 -0.04291 -0.04280 -1.13259 D50 2.06436 -0.00291 0.00000 -0.04765 -0.04735 2.01701 D51 3.12050 0.00120 0.00000 -0.01007 -0.00989 3.11061 D52 -0.00853 0.00345 0.00000 -0.01481 -0.01444 -0.02297 D53 0.97126 -0.02808 0.00000 -0.05544 -0.05557 0.91569 D54 -2.15777 -0.02583 0.00000 -0.06018 -0.06012 -2.21789 D55 2.93155 0.00734 0.00000 0.01285 0.01255 2.94411 D56 -1.25053 0.00580 0.00000 0.00464 0.00436 -1.24617 D57 0.87601 0.01320 0.00000 0.01865 0.01857 0.89458 D58 0.87685 0.00798 0.00000 0.03110 0.03165 0.90850 D59 2.97795 0.00644 0.00000 0.02289 0.02346 3.00141 D60 -1.17869 0.01383 0.00000 0.03690 0.03767 -1.14102 D61 -1.20659 -0.01211 0.00000 -0.01495 -0.01508 -1.22168 D62 0.89450 -0.01364 0.00000 -0.02316 -0.02327 0.87123 D63 3.02105 -0.00625 0.00000 -0.00915 -0.00907 3.01199 D64 -0.12193 -0.00409 0.00000 -0.01413 -0.01383 -0.13577 D65 3.03961 -0.00547 0.00000 -0.02082 -0.02049 3.01912 D66 -2.06956 0.00711 0.00000 0.02858 0.02862 -2.04094 D67 1.09198 0.00573 0.00000 0.02189 0.02197 1.11395 D68 2.09897 0.01508 0.00000 0.04761 0.04681 2.14578 D69 -1.02267 0.01370 0.00000 0.04093 0.04015 -0.98252 D70 0.14117 -0.00029 0.00000 -0.01220 -0.01173 0.12944 D71 -3.01283 -0.00246 0.00000 -0.00742 -0.00717 -3.02000 D72 -3.02443 -0.00094 0.00000 -0.02751 -0.02680 -3.05123 D73 0.10475 -0.00311 0.00000 -0.02273 -0.02224 0.08251 D74 0.43202 -0.00533 0.00000 0.00217 0.00192 0.43395 D75 2.59187 -0.01103 0.00000 -0.01135 -0.01159 2.58028 D76 -1.60309 -0.00876 0.00000 -0.01410 -0.01418 -1.61728 D77 -1.55650 -0.00291 0.00000 0.00220 0.00218 -1.55432 D78 0.60335 -0.00861 0.00000 -0.01133 -0.01134 0.59201 D79 2.69157 -0.00634 0.00000 -0.01407 -0.01393 2.67764 D80 2.62098 0.00061 0.00000 0.00986 0.00984 2.63082 D81 -1.50235 -0.00508 0.00000 -0.00367 -0.00368 -1.50603 D82 0.58587 -0.00282 0.00000 -0.00641 -0.00627 0.57960 D83 0.17955 -0.00736 0.00000 -0.01778 -0.01790 0.16165 D84 -2.98098 -0.00327 0.00000 -0.00482 -0.00547 -2.98645 D85 -0.04452 0.00965 0.00000 0.02028 0.02022 -0.02430 D86 3.07807 0.01156 0.00000 0.02759 0.02718 3.10526 Item Value Threshold Converged? Maximum Force 0.087886 0.000450 NO RMS Force 0.017091 0.000300 NO Maximum Displacement 0.199061 0.001800 NO RMS Displacement 0.044463 0.001200 NO Predicted change in Energy=-4.162150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.730568 0.015840 -0.011958 2 6 0 1.134037 -0.499716 -0.575433 3 6 0 -0.133444 1.489341 0.558551 4 6 0 -1.325372 -0.642326 -1.117146 5 6 0 1.416863 0.657826 -1.170708 6 1 0 2.097648 0.789498 -2.000675 7 6 0 0.627443 1.764236 -0.580876 8 1 0 0.656895 2.750537 -1.027546 9 1 0 -0.628320 2.399567 0.891043 10 1 0 1.631939 -1.382111 -0.969710 11 6 0 0.780689 0.857632 1.552495 12 1 0 1.635869 1.537706 1.628636 13 1 0 0.357206 0.710451 2.547626 14 6 0 1.220699 -0.496759 0.959701 15 1 0 2.237389 -0.684885 1.314416 16 1 0 0.563075 -1.306504 1.290682 17 6 0 -2.936418 0.854551 -0.382744 18 8 0 -3.032741 0.948566 -1.793190 19 6 0 -2.061850 0.017805 -2.268399 20 8 0 -3.746426 1.406723 0.364423 21 8 0 -1.921071 -0.169443 -3.478656 22 1 0 -1.432431 -1.717223 -1.178826 23 1 0 -1.884606 -0.633752 0.844295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.964670 0.000000 3 C 2.246662 2.617017 0.000000 4 C 1.348632 2.522396 2.961868 0.000000 5 C 3.414846 1.332008 2.466822 3.035312 0.000000 6 H 4.382782 2.149868 3.466582 3.814159 1.081504 7 C 2.990112 2.319945 1.397430 3.145253 1.481631 8 H 3.769611 3.316054 2.175076 3.930513 2.231028 9 H 2.777142 3.696255 1.088101 3.711040 3.386334 10 H 3.765370 1.087190 3.701000 3.052000 2.061068 11 C 3.076125 2.548593 1.490845 3.716497 2.803654 12 H 4.042341 3.043164 2.068306 4.589206 2.942530 13 H 3.375316 3.438237 2.191764 4.253426 3.866737 14 C 3.149105 1.537581 2.437052 3.288915 2.431088 15 H 4.242048 2.196180 3.304458 4.313650 2.941425 16 H 2.950638 2.111703 2.972861 3.131293 3.262818 17 C 1.514923 4.294155 3.024179 2.318503 4.428390 18 O 2.395499 4.576297 3.772141 2.429626 4.502332 19 C 2.280631 3.653445 3.725026 1.517748 3.703511 20 O 2.477882 5.323228 3.619136 3.500736 5.438477 21 O 3.476868 4.227466 4.716589 2.480968 4.141594 22 H 2.110443 2.903991 3.871421 1.081974 3.709366 23 H 1.085757 3.338533 2.766901 2.039624 4.077758 6 7 8 9 10 6 H 0.000000 7 C 2.264387 0.000000 8 H 2.620767 1.083131 0.000000 9 H 4.287803 2.036450 2.335796 0.000000 10 H 2.448604 3.325613 4.246509 4.782495 0.000000 11 C 3.789992 2.323076 3.202347 2.190979 3.478878 12 H 3.734294 2.439299 3.079716 2.532469 3.908548 13 H 4.870568 3.312252 4.127181 2.562937 4.286655 14 C 3.344745 2.799541 3.848631 3.436902 2.162311 15 H 3.630863 3.490309 4.448019 4.231475 2.463722 16 H 4.192990 3.596708 4.673603 3.913323 2.501510 17 C 5.288076 3.683461 4.113688 3.055638 5.120260 18 O 5.137046 3.941062 4.176928 3.884810 5.279149 19 C 4.238940 3.623541 4.049582 4.208310 4.158177 20 O 6.334655 4.489113 4.809642 3.314461 6.203573 21 O 4.387949 4.316383 4.602187 5.231184 4.515446 22 H 4.406875 4.089154 4.934475 4.677490 3.089724 23 H 5.096847 3.753911 4.627789 3.283515 4.027002 11 12 13 14 15 11 C 0.000000 12 H 1.095276 0.000000 13 H 1.091461 1.778728 0.000000 14 C 1.542528 2.181488 2.173588 0.000000 15 H 2.134951 2.323892 2.646291 1.093103 0.000000 16 H 2.190750 3.058534 2.385455 1.094396 1.786141 17 C 4.190709 5.041642 4.410872 4.572725 5.658489 18 O 5.073867 5.818238 5.512815 5.268693 6.332429 19 C 4.835760 5.583019 5.433755 4.632552 5.640372 20 O 4.712514 5.530324 4.700103 5.352563 6.409630 21 O 5.802316 6.453728 6.502372 5.447648 6.366476 22 H 4.357510 5.281181 4.794043 3.619659 4.555169 23 H 3.135215 4.210008 3.119927 3.110467 4.149033 16 17 18 19 20 16 H 0.000000 17 C 4.440378 0.000000 18 O 5.246475 1.416853 0.000000 19 C 4.616393 2.240693 1.426453 0.000000 20 O 5.176036 1.232585 2.318307 3.420328 0.000000 21 O 5.496405 3.415283 2.307932 1.232721 4.537122 22 H 3.201438 3.083787 3.169363 2.143282 4.182729 23 H 2.577402 2.197038 3.283027 3.185091 2.803602 21 22 23 21 O 0.000000 22 H 2.814890 0.000000 23 H 4.347967 2.339100 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 -0.497108 -0.651548 -0.761943 2 6 0 1.827753 1.171744 -0.517203 3 6 0 1.140117 -1.023243 0.730983 4 6 0 -0.608628 0.679711 -0.946664 5 6 0 1.778625 1.358490 0.800733 6 1 0 2.012075 2.280596 1.315392 7 6 0 1.302386 0.137554 1.491922 8 1 0 1.098493 0.160207 2.555448 9 1 0 0.818205 -1.837181 1.377389 10 1 0 2.123886 2.028359 -1.117618 11 6 0 2.421240 -1.251474 0.003484 12 1 0 3.198728 -1.218541 0.774235 13 1 0 2.492130 -2.201673 -0.528855 14 6 0 2.591472 -0.078543 -0.983757 15 1 0 3.664758 0.106378 -1.077218 16 1 0 2.176621 -0.324223 -1.966225 17 6 0 -1.766811 -1.139204 -0.094834 18 8 0 -2.486421 -0.032846 0.420536 19 6 0 -1.802145 1.101165 -0.109138 20 8 0 -2.173961 -2.296143 0.027593 21 8 0 -2.211590 2.239741 0.126658 22 1 0 -0.698646 1.083488 -1.946428 23 1 0 -0.231889 -1.191338 -1.665908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2689395 0.6768397 0.5356604 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.0323224642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.009930 0.004002 -0.011302 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.683600172544E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0015 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 -0.036009964 0.006293337 0.032157188 2 6 0.051159973 -0.043844762 0.049919804 3 6 0.033303382 0.039938710 -0.009371764 4 6 -0.023469066 -0.004742077 -0.046085420 5 6 -0.045013470 0.086464548 0.010332963 6 1 -0.004266478 0.003628364 -0.014223777 7 6 0.021033186 -0.036277727 -0.033175046 8 1 -0.006635472 0.005025377 -0.011631858 9 1 -0.025565614 -0.000485101 0.010701492 10 1 -0.010225954 -0.020385386 -0.009518588 11 6 -0.019201748 -0.047450124 -0.013737732 12 1 0.017522320 0.009114118 0.007871314 13 1 -0.009979935 -0.001512421 0.014208349 14 6 -0.037458983 0.014907319 -0.019785731 15 1 0.017709422 -0.006851596 -0.003376071 16 1 -0.010058087 -0.011796225 0.011765555 17 6 0.007863725 0.034554646 0.022708688 18 8 0.013007055 -0.021544687 0.014317326 19 6 0.024878046 -0.002287869 -0.035907669 20 8 0.013339430 -0.011771899 -0.030652897 21 8 -0.015303012 0.013528004 0.028433677 22 1 0.031515675 -0.016249722 -0.004092905 23 1 0.011855571 0.011745172 0.029143103 ------------------------------------------------------------------- Cartesian Forces: Max 0.086464548 RMS 0.025513912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058788801 RMS 0.012354388 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08058 0.00001 0.00149 0.00362 0.00660 Eigenvalues --- 0.00720 0.00884 0.01014 0.01226 0.01594 Eigenvalues --- 0.01759 0.01977 0.02316 0.02500 0.02808 Eigenvalues --- 0.03039 0.03183 0.03463 0.03583 0.03740 Eigenvalues --- 0.03841 0.03942 0.04154 0.04338 0.04587 Eigenvalues --- 0.04879 0.06220 0.06526 0.06683 0.07134 Eigenvalues --- 0.08134 0.09221 0.09744 0.10132 0.10594 Eigenvalues --- 0.11884 0.13135 0.15163 0.17280 0.22037 Eigenvalues --- 0.23135 0.23805 0.25767 0.29906 0.32058 Eigenvalues --- 0.33163 0.39278 0.39839 0.39977 0.40119 Eigenvalues --- 0.40481 0.40526 0.40781 0.40954 0.41261 Eigenvalues --- 0.41680 0.44411 0.46365 0.58999 0.77057 Eigenvalues --- 0.84929 0.94713 0.96075 Eigenvectors required to have negative eigenvalues: R1 R5 R15 R9 D15 1 0.64688 0.60439 0.18593 -0.12426 -0.10808 D54 R2 D12 D53 D27 1 -0.08940 -0.08806 -0.08293 -0.08103 -0.07678 RFO step: Lambda0=2.581580100D-03 Lambda=-8.62292874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.05563348 RMS(Int)= 0.00185922 Iteration 2 RMS(Cart)= 0.00185950 RMS(Int)= 0.00112667 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00112667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24558 -0.01605 0.00000 0.01598 0.01564 4.26121 R2 2.54854 0.05204 0.00000 0.03862 0.03868 2.58723 R3 2.86279 -0.01260 0.00000 -0.03077 -0.03047 2.83232 R4 2.05178 0.01427 0.00000 0.01300 0.01300 2.06478 R5 4.76664 -0.01615 0.00000 0.00188 0.00160 4.76824 R6 2.51713 0.05879 0.00000 0.04711 0.04814 2.56527 R7 2.05449 0.01531 0.00000 0.01854 0.01854 2.07303 R8 2.90561 -0.01247 0.00000 -0.05939 -0.05970 2.84591 R9 2.64076 0.01696 0.00000 -0.01068 -0.01134 2.62942 R10 2.05621 0.01449 0.00000 0.01729 0.01729 2.07351 R11 2.81729 0.01486 0.00000 0.00332 0.00447 2.82176 R12 2.86813 -0.00792 0.00000 -0.02308 -0.02309 2.84503 R13 2.04463 0.01326 0.00000 0.01324 0.01324 2.05788 R14 2.04375 0.00867 0.00000 0.01600 0.01600 2.05974 R15 2.79988 -0.03831 0.00000 -0.08048 -0.08030 2.71958 R16 2.04682 0.00919 0.00000 0.01589 0.01589 2.06271 R17 2.06977 0.01989 0.00000 0.03015 0.03015 2.09992 R18 2.06256 0.01703 0.00000 0.02474 0.02474 2.08730 R19 2.91495 0.00249 0.00000 -0.01093 -0.01072 2.90423 R20 2.06566 0.01656 0.00000 0.02785 0.02785 2.09351 R21 2.06811 0.01833 0.00000 0.02871 0.02871 2.09682 R22 2.67747 -0.00946 0.00000 -0.01347 -0.01383 2.66363 R23 2.32925 -0.03262 0.00000 -0.02060 -0.02060 2.30865 R24 2.69561 -0.01174 0.00000 -0.02118 -0.02176 2.67384 R25 2.32951 -0.03172 0.00000 -0.02080 -0.02080 2.30871 A1 1.89082 -0.00400 0.00000 -0.00648 -0.00720 1.88363 A2 1.83889 -0.00555 0.00000 -0.06058 -0.06043 1.77846 A3 1.86815 -0.00722 0.00000 -0.04976 -0.04847 1.81967 A4 1.88469 -0.00468 0.00000 0.00165 0.00047 1.88516 A5 1.97895 0.01201 0.00000 0.05590 0.05437 2.03332 A6 1.99470 0.00756 0.00000 0.04727 0.04370 2.03841 A7 1.73167 -0.01562 0.00000 -0.05751 -0.05516 1.67651 A8 1.89944 -0.00654 0.00000 -0.02928 -0.02888 1.87056 A9 1.84365 -0.00323 0.00000 -0.04364 -0.04337 1.80028 A10 2.03310 0.01002 0.00000 0.03005 0.02633 2.05943 A11 2.01812 0.00831 0.00000 0.04293 0.03883 2.05694 A12 1.91540 0.00232 0.00000 0.03161 0.02969 1.94509 A13 1.88498 0.00077 0.00000 -0.01839 -0.01677 1.86820 A14 1.87856 -0.00498 0.00000 -0.02833 -0.02836 1.85019 A15 1.90422 -0.02324 0.00000 -0.09308 -0.09153 1.81269 A16 1.90947 0.00083 0.00000 0.03995 0.03804 1.94750 A17 1.86826 0.01449 0.00000 0.06269 0.05906 1.92733 A18 2.01485 0.01155 0.00000 0.03366 0.02814 2.04300 A19 1.66028 -0.00565 0.00000 -0.00677 -0.00731 1.65297 A20 1.83750 -0.00123 0.00000 0.00569 0.00573 1.84323 A21 2.09650 0.00958 0.00000 0.04033 0.03816 2.13466 A22 2.22867 0.00232 0.00000 -0.02234 -0.02225 2.20643 A23 1.73644 -0.01142 0.00000 -0.07110 -0.06953 1.66691 A24 1.91861 0.00673 0.00000 0.05076 0.04771 1.96632 A25 2.19250 0.00015 0.00000 -0.02379 -0.02387 2.16863 A26 1.93682 0.00874 0.00000 0.05260 0.05239 1.98921 A27 2.15314 -0.00893 0.00000 -0.02962 -0.02952 2.12362 A28 2.05761 0.00190 0.00000 -0.00597 -0.00818 2.04943 A29 2.12962 0.00146 0.00000 0.00502 0.00603 2.13565 A30 2.09594 -0.00336 0.00000 0.00110 0.00210 2.09804 A31 1.83589 -0.00199 0.00000 -0.00695 -0.00624 1.82965 A32 2.01207 -0.00078 0.00000 -0.01039 -0.01115 2.00092 A33 1.86580 0.00688 0.00000 0.03117 0.03103 1.89682 A34 1.90000 0.00025 0.00000 -0.00088 -0.00101 1.89899 A35 1.92749 -0.00594 0.00000 -0.01845 -0.01894 1.90855 A36 1.92054 0.00109 0.00000 0.00418 0.00477 1.92531 A37 1.94905 -0.00064 0.00000 0.00027 -0.00163 1.94742 A38 1.95636 -0.00275 0.00000 -0.01855 -0.01850 1.93786 A39 1.84072 0.00088 0.00000 0.01901 0.02008 1.86081 A40 1.86682 -0.00116 0.00000 0.00546 0.00652 1.87334 A41 1.94123 0.00409 0.00000 0.00097 0.00081 1.94205 A42 1.91072 -0.00031 0.00000 -0.00772 -0.00793 1.90279 A43 1.91187 -0.00818 0.00000 -0.01335 -0.01298 1.89889 A44 2.24303 0.02002 0.00000 0.05758 0.05735 2.30039 A45 2.12826 -0.01182 0.00000 -0.04415 -0.04437 2.08389 A46 1.81529 0.02743 0.00000 0.03671 0.03630 1.85159 A47 1.94054 -0.01187 0.00000 -0.02050 -0.02043 1.92011 A48 2.24365 0.02301 0.00000 0.05918 0.05911 2.30276 A49 2.09892 -0.01112 0.00000 -0.03853 -0.03860 2.06032 D1 0.39572 0.00027 0.00000 -0.01012 -0.00944 0.38628 D2 2.45563 -0.00102 0.00000 0.01195 0.01148 2.46711 D3 -1.62922 -0.00496 0.00000 -0.02494 -0.02387 -1.65310 D4 -1.61777 0.01026 0.00000 0.02108 0.02144 -1.59633 D5 0.44214 0.00897 0.00000 0.04315 0.04236 0.48450 D6 2.64047 0.00503 0.00000 0.00626 0.00701 2.64748 D7 2.53564 0.00813 0.00000 0.02393 0.02318 2.55882 D8 -1.68764 0.00684 0.00000 0.04600 0.04410 -1.64354 D9 0.51070 0.00290 0.00000 0.00911 0.00875 0.51944 D10 0.53595 0.00867 0.00000 0.02628 0.02598 0.56193 D11 -1.75687 0.00907 0.00000 0.05175 0.05154 -1.70533 D12 2.35267 -0.00604 0.00000 -0.05224 -0.05316 2.29951 D13 2.51935 -0.00217 0.00000 -0.04675 -0.04710 2.47224 D14 0.22652 -0.00177 0.00000 -0.02128 -0.02155 0.20498 D15 -1.94713 -0.01687 0.00000 -0.12527 -0.12624 -2.07337 D16 -1.53504 0.01301 0.00000 0.05856 0.05880 -1.47624 D17 2.45532 0.01341 0.00000 0.08403 0.08436 2.53968 D18 0.28167 -0.00169 0.00000 -0.01996 -0.02034 0.26134 D19 1.75785 -0.00011 0.00000 0.01049 0.01038 1.76823 D20 -1.37668 -0.00306 0.00000 -0.00243 -0.00235 -1.37904 D21 -0.25986 0.00937 0.00000 0.04695 0.04662 -0.21324 D22 2.88880 0.00642 0.00000 0.03403 0.03389 2.92268 D23 -2.47957 -0.00846 0.00000 -0.06411 -0.06571 -2.54528 D24 0.66909 -0.01140 0.00000 -0.07703 -0.07844 0.59065 D25 -1.56226 0.00503 0.00000 0.00970 0.00952 -1.55274 D26 0.42413 -0.00060 0.00000 0.00152 0.00138 0.42551 D27 2.59644 -0.00109 0.00000 -0.01549 -0.01520 2.58124 D28 2.58830 0.00423 0.00000 0.01663 0.01642 2.60472 D29 -1.70850 -0.00140 0.00000 0.00845 0.00828 -1.70022 D30 0.46382 -0.00189 0.00000 -0.00856 -0.00830 0.45552 D31 0.53266 0.00649 0.00000 0.01752 0.01742 0.55008 D32 2.51905 0.00086 0.00000 0.00933 0.00928 2.52833 D33 -1.59182 0.00037 0.00000 -0.00768 -0.00730 -1.59912 D34 -2.03960 0.00679 0.00000 0.03578 0.03605 -2.00355 D35 1.06184 0.00562 0.00000 0.01296 0.01391 1.07575 D36 -0.00629 -0.00669 0.00000 -0.02303 -0.02288 -0.02917 D37 3.09515 -0.00786 0.00000 -0.04586 -0.04502 3.05014 D38 2.28228 0.01662 0.00000 0.10451 0.10631 2.38859 D39 -0.89946 0.01545 0.00000 0.08168 0.08417 -0.81529 D40 -1.29294 -0.00678 0.00000 -0.02460 -0.02416 -1.31710 D41 2.89577 -0.00293 0.00000 -0.01893 -0.01871 2.87706 D42 0.81787 -0.00161 0.00000 -0.01132 -0.01128 0.80659 D43 0.60226 -0.02366 0.00000 -0.10017 -0.10001 0.50225 D44 -1.49222 -0.01981 0.00000 -0.09451 -0.09456 -1.58677 D45 2.71307 -0.01850 0.00000 -0.08689 -0.08713 2.62594 D46 2.94535 0.00151 0.00000 0.01787 0.01918 2.96452 D47 0.85087 0.00535 0.00000 0.02354 0.02463 0.87550 D48 -1.22703 0.00667 0.00000 0.03116 0.03206 -1.19497 D49 -1.13259 -0.00319 0.00000 -0.00490 -0.00508 -1.13768 D50 2.01701 -0.00232 0.00000 -0.02608 -0.02578 1.99122 D51 3.11061 0.00186 0.00000 0.01745 0.01801 3.12862 D52 -0.02297 0.00273 0.00000 -0.00373 -0.00269 -0.02566 D53 0.91569 -0.02240 0.00000 -0.09037 -0.09115 0.82455 D54 -2.21789 -0.02153 0.00000 -0.11155 -0.11185 -2.32974 D55 2.94411 0.00549 0.00000 0.02342 0.02309 2.96719 D56 -1.24617 0.00395 0.00000 0.01137 0.01116 -1.23501 D57 0.89458 0.01005 0.00000 0.03342 0.03350 0.92809 D58 0.90850 0.00876 0.00000 0.05924 0.06108 0.96958 D59 3.00141 0.00722 0.00000 0.04719 0.04915 3.05056 D60 -1.14102 0.01332 0.00000 0.06923 0.07149 -1.06953 D61 -1.22168 -0.01084 0.00000 -0.06168 -0.06239 -1.28407 D62 0.87123 -0.01238 0.00000 -0.07373 -0.07432 0.79692 D63 3.01199 -0.00628 0.00000 -0.05168 -0.05197 2.96001 D64 -0.13577 -0.00248 0.00000 -0.00267 -0.00281 -0.13858 D65 3.01912 -0.00395 0.00000 -0.01536 -0.01590 3.00322 D66 -2.04094 0.00515 0.00000 0.01394 0.01425 -2.02669 D67 1.11395 0.00368 0.00000 0.00125 0.00115 1.11510 D68 2.14578 0.01322 0.00000 0.08629 0.08735 2.23313 D69 -0.98252 0.01175 0.00000 0.07359 0.07426 -0.90826 D70 0.12944 -0.00001 0.00000 -0.00429 -0.00358 0.12586 D71 -3.02000 -0.00084 0.00000 0.01649 0.01667 -3.00333 D72 -3.05123 -0.00091 0.00000 -0.02641 -0.02500 -3.07623 D73 0.08251 -0.00174 0.00000 -0.00563 -0.00475 0.07777 D74 0.43395 -0.00389 0.00000 -0.01140 -0.01079 0.42316 D75 2.58028 -0.00849 0.00000 -0.03062 -0.03040 2.54988 D76 -1.61728 -0.00725 0.00000 -0.03606 -0.03554 -1.65282 D77 -1.55432 -0.00233 0.00000 -0.01095 -0.01043 -1.56476 D78 0.59201 -0.00693 0.00000 -0.03016 -0.03005 0.56196 D79 2.67764 -0.00569 0.00000 -0.03561 -0.03519 2.64245 D80 2.63082 0.00045 0.00000 -0.00076 -0.00021 2.63061 D81 -1.50603 -0.00415 0.00000 -0.01997 -0.01983 -1.52586 D82 0.57960 -0.00291 0.00000 -0.02541 -0.02497 0.55463 D83 0.16165 -0.00683 0.00000 -0.04186 -0.04257 0.11909 D84 -2.98645 -0.00396 0.00000 -0.02947 -0.03120 -3.01766 D85 -0.02430 0.00767 0.00000 0.02994 0.03045 0.00615 D86 3.10526 0.00930 0.00000 0.04228 0.04231 -3.13561 Item Value Threshold Converged? Maximum Force 0.058789 0.000450 NO RMS Force 0.012354 0.000300 NO Maximum Displacement 0.217688 0.001800 NO RMS Displacement 0.055681 0.001200 NO Predicted change in Energy=-4.942392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705917 0.003514 0.025510 2 6 0 1.160425 -0.498274 -0.558093 3 6 0 -0.123485 1.525316 0.540071 4 6 0 -1.298741 -0.664253 -1.098205 5 6 0 1.362980 0.692720 -1.177174 6 1 0 1.997968 0.828964 -2.052537 7 6 0 0.594413 1.776938 -0.624994 8 1 0 0.578776 2.748302 -1.122656 9 1 0 -0.662001 2.417694 0.883034 10 1 0 1.645495 -1.387089 -0.980143 11 6 0 0.735347 0.824085 1.540251 12 1 0 1.620851 1.483404 1.666805 13 1 0 0.262133 0.670286 2.526380 14 6 0 1.182798 -0.521432 0.947551 15 1 0 2.203328 -0.726177 1.326901 16 1 0 0.508145 -1.344215 1.262294 17 6 0 -2.864728 0.877212 -0.348929 18 8 0 -2.957659 0.930811 -1.754374 19 6 0 -2.008859 0.003235 -2.245725 20 8 0 -3.673708 1.491924 0.329447 21 8 0 -1.901687 -0.122184 -3.456251 22 1 0 -1.317236 -1.750817 -1.168318 23 1 0 -1.812133 -0.592403 0.935156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.967877 0.000000 3 C 2.254938 2.636153 0.000000 4 C 1.369101 2.523245 2.976472 0.000000 5 C 3.367429 1.357482 2.419034 2.988707 0.000000 6 H 4.326478 2.167119 3.421562 3.742825 1.089969 7 C 2.976526 2.345513 1.391427 3.125280 1.439141 8 H 3.751262 3.346236 2.180259 3.895022 2.200764 9 H 2.766474 3.728398 1.097252 3.718756 3.364601 10 H 3.765245 1.097001 3.731279 3.033967 2.108136 11 C 2.987900 2.516420 1.493210 3.648850 2.792056 12 H 3.993909 3.014831 2.077016 4.558698 2.963089 13 H 3.251485 3.418542 2.196633 4.165925 3.863765 14 C 3.077402 1.505988 2.462030 3.219247 2.453790 15 H 4.184288 2.166285 3.332023 4.260218 2.998307 16 H 2.871947 2.110662 3.025685 3.049450 3.291026 17 C 1.498798 4.258822 2.953772 2.321603 4.312023 18 O 2.365317 4.520175 3.694652 2.393072 4.365520 19 C 2.291350 3.625462 3.692157 1.505527 3.603677 20 O 2.485949 5.302589 3.556622 3.511090 5.317599 21 O 3.489525 4.232883 4.674061 2.493544 4.064027 22 H 2.157308 2.842542 3.882870 1.088981 3.626915 23 H 1.092637 3.327875 2.737217 2.098402 4.024279 6 7 8 9 10 6 H 0.000000 7 C 2.215062 0.000000 8 H 2.561765 1.091540 0.000000 9 H 4.268147 2.064775 2.381517 0.000000 10 H 2.486997 3.352904 4.273131 4.824141 0.000000 11 C 3.808197 2.369826 3.289103 2.219033 3.474197 12 H 3.795262 2.528256 3.235271 2.588167 3.904699 13 H 4.899467 3.356523 4.211161 2.570612 4.294436 14 C 3.389484 2.846330 3.916856 3.470722 2.163205 15 H 3.725754 3.558663 4.550989 4.276804 2.463826 16 H 4.234428 3.648410 4.737264 3.957909 2.514742 17 C 5.152710 3.584882 3.994665 2.956827 5.086019 18 O 4.965633 3.822126 4.026004 3.799577 5.211632 19 C 4.095585 3.542572 3.936055 4.175258 4.109623 20 O 6.187187 4.382813 4.665910 3.199045 6.188510 21 O 4.252342 4.225305 4.453993 5.178533 4.507060 22 H 4.292749 4.049032 4.882522 4.691894 2.990900 23 H 5.046134 3.720122 4.594709 3.222764 4.031760 11 12 13 14 15 11 C 0.000000 12 H 1.111232 0.000000 13 H 1.104552 1.801706 0.000000 14 C 1.536854 2.174531 2.181860 0.000000 15 H 2.145646 2.310209 2.675274 1.107839 0.000000 16 H 2.197818 3.065481 2.390951 1.109591 1.805488 17 C 4.066001 4.954904 4.252938 4.474319 5.573549 18 O 4.950175 5.742175 5.362815 5.152940 6.235034 19 C 4.747428 5.538374 5.326852 4.545214 5.571196 20 O 4.620803 5.460857 4.581752 5.293516 6.360380 21 O 5.728386 6.421206 6.411084 5.391375 6.332022 22 H 4.263750 5.208691 4.691156 3.498352 4.435130 23 H 2.976950 4.077949 2.903266 2.995798 4.036742 16 17 18 19 20 16 H 0.000000 17 C 4.348224 0.000000 18 O 5.127165 1.409533 0.000000 19 C 4.522956 2.257029 1.414936 0.000000 20 O 5.138267 1.221685 2.273738 3.408728 0.000000 21 O 5.437400 3.403188 2.262799 1.221715 4.480726 22 H 3.066793 3.157952 3.197746 2.171600 4.279209 23 H 2.460881 2.217340 3.296359 3.242143 2.859504 21 22 23 21 O 0.000000 22 H 2.868565 0.000000 23 H 4.417418 2.451826 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 -0.457574 -0.662322 -0.803481 2 6 0 1.848799 1.178318 -0.485701 3 6 0 1.115952 -1.019706 0.771649 4 6 0 -0.576731 0.690008 -0.980802 5 6 0 1.694132 1.327750 0.854637 6 1 0 1.854641 2.263409 1.390185 7 6 0 1.213269 0.147396 1.522963 8 1 0 0.929580 0.189669 2.576146 9 1 0 0.753108 -1.860123 1.376633 10 1 0 2.127972 2.061485 -1.073486 11 6 0 2.366118 -1.238936 -0.014924 12 1 0 3.181819 -1.232224 0.739677 13 1 0 2.400667 -2.194379 -0.568070 14 6 0 2.554616 -0.057131 -0.979147 15 1 0 3.644015 0.119309 -1.076031 16 1 0 2.134493 -0.283871 -1.980784 17 6 0 -1.697623 -1.150887 -0.117933 18 8 0 -2.421978 -0.039002 0.357256 19 6 0 -1.760140 1.105078 -0.147814 20 8 0 -2.136048 -2.276008 0.067546 21 8 0 -2.209854 2.203497 0.141706 22 1 0 -0.576520 1.149816 -1.967948 23 1 0 -0.111640 -1.238404 -1.665058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698493 0.6983180 0.5538441 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3994012200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001910 0.006081 -0.001955 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.188617971835E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0004 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 -0.023064688 -0.012521108 0.016155827 2 6 0.047629329 -0.017490166 0.017620493 3 6 0.027041731 0.037401183 -0.000272980 4 6 -0.023817024 -0.004365910 -0.018278626 5 6 -0.025886359 0.032262814 0.004197494 6 1 -0.005240952 -0.000352878 -0.009379306 7 6 0.007111658 -0.015435144 -0.014105229 8 1 -0.006705739 0.001034645 -0.007160787 9 1 -0.017786111 -0.006131432 0.008138324 10 1 -0.009973993 -0.010297016 -0.006930501 11 6 -0.014688958 -0.030045890 -0.009995255 12 1 0.008296736 0.003405348 0.006906525 13 1 -0.006101030 -0.000248790 0.005460526 14 6 -0.029457005 0.008524094 -0.006933736 15 1 0.008717874 -0.004939776 -0.002887559 16 1 -0.004163162 -0.004910088 0.007942300 17 6 0.014054329 0.021814728 0.007249561 18 8 0.002137844 -0.008295552 0.005004378 19 6 0.018775437 0.001721842 -0.014271468 20 8 0.001116319 -0.002824556 -0.010267258 21 8 -0.007160766 0.004288915 0.006247824 22 1 0.027653383 -0.005922076 -0.001798833 23 1 0.011511146 0.013326814 0.017358287 ------------------------------------------------------------------- Cartesian Forces: Max 0.047629329 RMS 0.015048229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025873756 RMS 0.006727417 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08107 -0.00013 0.00124 0.00348 0.00652 Eigenvalues --- 0.00713 0.00883 0.01019 0.01243 0.01591 Eigenvalues --- 0.01730 0.01996 0.02308 0.02437 0.02546 Eigenvalues --- 0.03011 0.03188 0.03467 0.03546 0.03642 Eigenvalues --- 0.03819 0.03972 0.04135 0.04315 0.04529 Eigenvalues --- 0.04762 0.06205 0.06299 0.06674 0.07134 Eigenvalues --- 0.08121 0.09105 0.09482 0.10115 0.10586 Eigenvalues --- 0.11855 0.13071 0.15188 0.17389 0.22018 Eigenvalues --- 0.23085 0.24427 0.25928 0.29898 0.32087 Eigenvalues --- 0.33218 0.39244 0.39845 0.39981 0.40124 Eigenvalues --- 0.40470 0.40523 0.40780 0.40952 0.41267 Eigenvalues --- 0.41676 0.44388 0.46337 0.58930 0.76578 Eigenvalues --- 0.84693 0.94719 0.96211 Eigenvectors required to have negative eigenvalues: R1 R5 R15 R9 D15 1 0.64152 0.59596 0.20041 -0.12344 -0.11352 D54 D12 D53 R2 D27 1 -0.09436 -0.08951 -0.08601 -0.08468 -0.07755 RFO step: Lambda0=9.214231332D-05 Lambda=-5.32765073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.05633562 RMS(Int)= 0.00166439 Iteration 2 RMS(Cart)= 0.00196711 RMS(Int)= 0.00068554 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00068554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26121 -0.01123 0.00000 -0.18326 -0.18367 4.07755 R2 2.58723 0.02587 0.00000 0.01701 0.01761 2.60484 R3 2.83232 -0.00327 0.00000 0.00461 0.00489 2.83720 R4 2.06478 0.00606 0.00000 0.00360 0.00360 2.06839 R5 4.76824 -0.01242 0.00000 0.10991 0.10993 4.87818 R6 2.56527 0.02345 0.00000 0.00864 0.00931 2.57458 R7 2.07303 0.00660 0.00000 0.00301 0.00301 2.07604 R8 2.84591 -0.00084 0.00000 0.00153 0.00148 2.84739 R9 2.62942 0.00930 0.00000 0.00199 0.00114 2.63055 R10 2.07351 0.00629 0.00000 0.00560 0.00560 2.07911 R11 2.82176 0.00661 0.00000 0.00004 0.00028 2.82204 R12 2.84503 -0.00193 0.00000 -0.01313 -0.01335 2.83169 R13 2.05788 0.00556 0.00000 0.00098 0.00098 2.05886 R14 2.05974 0.00444 0.00000 0.00505 0.00505 2.06479 R15 2.71958 -0.00967 0.00000 0.00545 0.00526 2.72484 R16 2.06271 0.00428 0.00000 0.00499 0.00499 2.06770 R17 2.09992 0.00942 0.00000 0.01137 0.01137 2.11129 R18 2.08730 0.00752 0.00000 0.00902 0.00902 2.09632 R19 2.90423 0.00173 0.00000 -0.00662 -0.00624 2.89799 R20 2.09351 0.00795 0.00000 0.01037 0.01037 2.10388 R21 2.09682 0.00843 0.00000 0.00972 0.00972 2.10654 R22 2.66363 -0.00132 0.00000 -0.00462 -0.00460 2.65903 R23 2.30865 -0.00786 0.00000 0.00116 0.00116 2.30981 R24 2.67384 -0.00195 0.00000 0.00644 0.00613 2.67998 R25 2.30871 -0.00726 0.00000 0.00073 0.00073 2.30944 A1 1.88363 -0.00093 0.00000 0.07928 0.07952 1.96314 A2 1.77846 -0.00646 0.00000 0.00984 0.00916 1.78762 A3 1.81967 -0.00626 0.00000 -0.12711 -0.12766 1.69201 A4 1.88516 -0.00227 0.00000 -0.00828 -0.00929 1.87587 A5 2.03332 0.00757 0.00000 0.03501 0.03691 2.07023 A6 2.03841 0.00559 0.00000 0.01051 0.00865 2.04706 A7 1.67651 -0.00814 0.00000 -0.04465 -0.04393 1.63258 A8 1.87056 -0.00415 0.00000 -0.00768 -0.00698 1.86358 A9 1.80028 -0.00625 0.00000 -0.04105 -0.04142 1.75886 A10 2.05943 0.00404 0.00000 0.02290 0.02105 2.08047 A11 2.05694 0.00540 0.00000 0.01857 0.01642 2.07336 A12 1.94509 0.00330 0.00000 0.02224 0.02135 1.96644 A13 1.86820 -0.00189 0.00000 -0.02418 -0.02424 1.84396 A14 1.85019 -0.00311 0.00000 -0.02297 -0.02271 1.82748 A15 1.81269 -0.01506 0.00000 -0.00876 -0.00849 1.80420 A16 1.94750 0.00245 0.00000 0.01762 0.01719 1.96470 A17 1.92733 0.00951 0.00000 0.02205 0.02129 1.94861 A18 2.04300 0.00525 0.00000 0.00762 0.00709 2.05008 A19 1.65297 -0.00158 0.00000 -0.04304 -0.04262 1.61035 A20 1.84323 0.00006 0.00000 0.00930 0.00998 1.85321 A21 2.13466 0.00512 0.00000 0.02205 0.01863 2.15328 A22 2.20643 -0.00133 0.00000 0.03556 0.03479 2.24122 A23 1.66691 -0.00889 0.00000 -0.06208 -0.06084 1.60607 A24 1.96632 0.00544 0.00000 0.03018 0.02963 1.99595 A25 2.16863 -0.00137 0.00000 -0.00741 -0.00770 2.16093 A26 1.98921 0.00450 0.00000 0.01502 0.01551 2.00472 A27 2.12362 -0.00319 0.00000 -0.00855 -0.00888 2.11474 A28 2.04943 0.00037 0.00000 0.00844 0.00747 2.05690 A29 2.13565 0.00034 0.00000 -0.00275 -0.00232 2.13333 A30 2.09804 -0.00072 0.00000 -0.00586 -0.00543 2.09261 A31 1.82965 -0.00024 0.00000 0.00127 0.00106 1.83072 A32 2.00092 -0.00153 0.00000 -0.00935 -0.00917 1.99175 A33 1.89682 0.00415 0.00000 0.01611 0.01607 1.91289 A34 1.89899 -0.00028 0.00000 -0.00382 -0.00384 1.89515 A35 1.90855 -0.00367 0.00000 -0.00495 -0.00490 1.90365 A36 1.92531 0.00124 0.00000 0.00057 0.00053 1.92584 A37 1.94742 0.00088 0.00000 0.01028 0.00981 1.95723 A38 1.93786 -0.00263 0.00000 -0.01444 -0.01412 1.92373 A39 1.86081 0.00142 0.00000 0.00526 0.00516 1.86597 A40 1.87334 -0.00006 0.00000 0.00604 0.00608 1.87942 A41 1.94205 0.00085 0.00000 -0.00231 -0.00210 1.93995 A42 1.90279 -0.00053 0.00000 -0.00555 -0.00561 1.89717 A43 1.89889 -0.00373 0.00000 -0.00114 -0.00066 1.89823 A44 2.30039 0.01005 0.00000 0.01040 0.01015 2.31054 A45 2.08389 -0.00633 0.00000 -0.00928 -0.00952 2.07437 A46 1.85159 0.01256 0.00000 0.00982 0.00976 1.86134 A47 1.92011 -0.00578 0.00000 -0.00826 -0.00852 1.91159 A48 2.30276 0.01122 0.00000 0.02087 0.02101 2.32377 A49 2.06032 -0.00544 0.00000 -0.01262 -0.01249 2.04783 D1 0.38628 0.00026 0.00000 0.03049 0.03167 0.41794 D2 2.46711 0.00055 0.00000 0.02706 0.02869 2.49580 D3 -1.65310 -0.00264 0.00000 0.02008 0.02182 -1.63128 D4 -1.59633 0.00600 0.00000 0.00590 0.00561 -1.59072 D5 0.48450 0.00630 0.00000 0.00248 0.00264 0.48714 D6 2.64748 0.00311 0.00000 -0.00450 -0.00424 2.64324 D7 2.55882 0.00513 0.00000 0.04169 0.03953 2.59835 D8 -1.64354 0.00542 0.00000 0.03827 0.03656 -1.60698 D9 0.51944 0.00223 0.00000 0.03128 0.02969 0.54913 D10 0.56193 0.00489 0.00000 -0.02122 -0.02209 0.53984 D11 -1.70533 0.00701 0.00000 -0.04461 -0.04502 -1.75035 D12 2.29951 -0.00582 0.00000 -0.11962 -0.12048 2.17902 D13 2.47224 -0.00398 0.00000 0.02268 0.02214 2.49438 D14 0.20498 -0.00186 0.00000 -0.00072 -0.00079 0.20419 D15 -2.07337 -0.01469 0.00000 -0.07573 -0.07625 -2.14962 D16 -1.47624 0.00889 0.00000 0.06213 0.06107 -1.41517 D17 2.53968 0.01101 0.00000 0.03873 0.03815 2.57783 D18 0.26134 -0.00182 0.00000 -0.03627 -0.03732 0.22402 D19 1.76823 0.00124 0.00000 0.10318 0.10329 1.87151 D20 -1.37904 -0.00049 0.00000 0.09798 0.09829 -1.28075 D21 -0.21324 0.00600 0.00000 0.01344 0.01348 -0.19976 D22 2.92268 0.00427 0.00000 0.00825 0.00848 2.93116 D23 -2.54528 -0.00794 0.00000 -0.03897 -0.03986 -2.58513 D24 0.59065 -0.00966 0.00000 -0.04416 -0.04486 0.54579 D25 -1.55274 0.00189 0.00000 0.05815 0.05771 -1.49503 D26 0.42551 0.00009 0.00000 0.04870 0.04797 0.47348 D27 2.58124 -0.00162 0.00000 0.05300 0.05103 2.63228 D28 2.60472 0.00228 0.00000 0.05472 0.05498 2.65970 D29 -1.70022 0.00048 0.00000 0.04527 0.04524 -1.65498 D30 0.45552 -0.00123 0.00000 0.04957 0.04830 0.50382 D31 0.55008 0.00326 0.00000 0.05223 0.05279 0.60287 D32 2.52833 0.00147 0.00000 0.04279 0.04304 2.57137 D33 -1.59912 -0.00025 0.00000 0.04708 0.04611 -1.55301 D34 -2.00355 0.00440 0.00000 0.01575 0.01533 -1.98822 D35 1.07575 0.00322 0.00000 -0.00133 -0.00197 1.07378 D36 -0.02917 -0.00420 0.00000 -0.01334 -0.01371 -0.04287 D37 3.05014 -0.00538 0.00000 -0.03041 -0.03101 3.01913 D38 2.38859 0.01497 0.00000 0.08475 0.08523 2.47382 D39 -0.81529 0.01378 0.00000 0.06768 0.06793 -0.74737 D40 -1.31710 -0.00361 0.00000 0.01350 0.01334 -1.30376 D41 2.87706 -0.00235 0.00000 0.00873 0.00871 2.88577 D42 0.80659 -0.00112 0.00000 0.02019 0.02009 0.82668 D43 0.50225 -0.01507 0.00000 -0.05755 -0.05796 0.44428 D44 -1.58677 -0.01381 0.00000 -0.06232 -0.06260 -1.64937 D45 2.62594 -0.01258 0.00000 -0.05086 -0.05122 2.57472 D46 2.96452 0.00313 0.00000 0.03484 0.03490 2.99942 D47 0.87550 0.00438 0.00000 0.03007 0.03026 0.90577 D48 -1.19497 0.00561 0.00000 0.04153 0.04164 -1.15333 D49 -1.13768 -0.00057 0.00000 -0.02745 -0.02719 -1.16486 D50 1.99122 -0.00145 0.00000 -0.04323 -0.04310 1.94812 D51 3.12862 0.00297 0.00000 0.00491 0.00524 3.13386 D52 -0.02566 0.00210 0.00000 -0.01088 -0.01067 -0.03634 D53 0.82455 -0.01460 0.00000 -0.03981 -0.04001 0.78453 D54 -2.32974 -0.01548 0.00000 -0.05560 -0.05593 -2.38567 D55 2.96719 0.00321 0.00000 0.02303 0.02272 2.98991 D56 -1.23501 0.00185 0.00000 0.01393 0.01363 -1.22138 D57 0.92809 0.00562 0.00000 0.02056 0.02024 0.94833 D58 0.96958 0.00905 0.00000 0.04580 0.04598 1.01556 D59 3.05056 0.00769 0.00000 0.03670 0.03688 3.08744 D60 -1.06953 0.01146 0.00000 0.04332 0.04350 -1.02603 D61 -1.28407 -0.00831 0.00000 -0.00752 -0.00756 -1.29162 D62 0.79692 -0.00967 0.00000 -0.01662 -0.01665 0.78027 D63 2.96001 -0.00590 0.00000 -0.00999 -0.01004 2.94998 D64 -0.13858 -0.00114 0.00000 -0.01063 -0.01053 -0.14910 D65 3.00322 -0.00208 0.00000 -0.01092 -0.01060 2.99262 D66 -2.02669 0.00166 0.00000 0.02049 0.02026 -2.00643 D67 1.11510 0.00072 0.00000 0.02019 0.02019 1.13529 D68 2.23313 0.01043 0.00000 0.05286 0.05210 2.28523 D69 -0.90826 0.00949 0.00000 0.05257 0.05203 -0.85623 D70 0.12586 0.00001 0.00000 -0.01576 -0.01575 0.11011 D71 -3.00333 0.00086 0.00000 -0.00035 -0.00024 -3.00357 D72 -3.07623 -0.00107 0.00000 -0.03233 -0.03253 -3.10876 D73 0.07777 -0.00023 0.00000 -0.01692 -0.01702 0.06075 D74 0.42316 -0.00165 0.00000 0.00170 0.00125 0.42441 D75 2.54988 -0.00440 0.00000 -0.00589 -0.00618 2.54370 D76 -1.65282 -0.00460 0.00000 -0.01023 -0.01045 -1.66327 D77 -1.56476 -0.00167 0.00000 -0.00581 -0.00601 -1.57077 D78 0.56196 -0.00442 0.00000 -0.01340 -0.01344 0.54852 D79 2.64245 -0.00461 0.00000 -0.01774 -0.01772 2.62473 D80 2.63061 0.00021 0.00000 0.00164 0.00143 2.63204 D81 -1.52586 -0.00254 0.00000 -0.00596 -0.00600 -1.53186 D82 0.55463 -0.00273 0.00000 -0.01029 -0.01028 0.54435 D83 0.11909 -0.00522 0.00000 -0.01744 -0.01741 0.10168 D84 -3.01766 -0.00381 0.00000 -0.01307 -0.01326 -3.03092 D85 0.00615 0.00481 0.00000 0.01757 0.01750 0.02365 D86 -3.13561 0.00561 0.00000 0.01783 0.01756 -3.11805 Item Value Threshold Converged? Maximum Force 0.025874 0.000450 NO RMS Force 0.006727 0.000300 NO Maximum Displacement 0.271564 0.001800 NO RMS Displacement 0.056589 0.001200 NO Predicted change in Energy=-1.862799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645507 0.064792 0.006615 2 6 0 1.219543 -0.495098 -0.561861 3 6 0 -0.141060 1.512353 0.551659 4 6 0 -1.297116 -0.661822 -1.111732 5 6 0 1.360745 0.711281 -1.179011 6 1 0 1.962056 0.867773 -2.077789 7 6 0 0.567233 1.776159 -0.617302 8 1 0 0.516269 2.744284 -1.124612 9 1 0 -0.708939 2.384983 0.907337 10 1 0 1.699253 -1.380856 -1.000285 11 6 0 0.695671 0.781778 1.549787 12 1 0 1.575205 1.447018 1.728994 13 1 0 0.188144 0.597965 2.518925 14 6 0 1.182508 -0.540162 0.943782 15 1 0 2.199892 -0.743025 1.347853 16 1 0 0.510897 -1.383736 1.226539 17 6 0 -2.810972 0.934877 -0.365937 18 8 0 -2.968869 0.905716 -1.763846 19 6 0 -2.042418 -0.047797 -2.257547 20 8 0 -3.587528 1.602278 0.301563 21 8 0 -1.997361 -0.211991 -3.467731 22 1 0 -1.260077 -1.750513 -1.131561 23 1 0 -1.691065 -0.448698 0.972161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.974080 0.000000 3 C 2.157745 2.668525 0.000000 4 C 1.378420 2.581420 2.971594 0.000000 5 C 3.295634 1.362410 2.427417 2.992351 0.000000 6 H 4.243115 2.169511 3.428203 3.727617 1.092642 7 C 2.866054 2.363724 1.392028 3.108699 1.441924 8 H 3.623896 3.362273 2.181655 3.858767 2.202090 9 H 2.659275 3.764631 1.100216 3.702109 3.381969 10 H 3.780365 1.098592 3.763767 3.083449 2.126868 11 C 2.894229 2.522679 1.493358 3.624757 2.809560 12 H 3.905141 3.024289 2.082295 4.557100 3.007290 13 H 3.155669 3.427800 2.194223 4.120040 3.881052 14 C 3.040052 1.506773 2.473542 3.223116 2.470653 15 H 4.151937 2.160916 3.346747 4.276122 3.033844 16 H 2.869935 2.119017 3.044313 3.042628 3.301213 17 C 1.501384 4.281153 2.881648 2.323234 4.256091 18 O 2.364947 4.577100 3.704872 2.382685 4.373259 19 C 2.301444 3.703488 3.733748 1.498464 3.649790 20 O 2.494455 5.315301 3.456701 3.517035 5.241315 21 O 3.503068 4.344272 4.751285 2.498684 4.167439 22 H 2.177000 2.837101 3.838192 1.089501 3.596024 23 H 1.094545 3.290444 2.534770 2.131485 3.909813 6 7 8 9 10 6 H 0.000000 7 C 2.214434 0.000000 8 H 2.553457 1.094178 0.000000 9 H 4.283353 2.079376 2.399801 0.000000 10 H 2.507272 3.375632 4.293214 4.860036 0.000000 11 C 3.843232 2.387794 3.322051 2.226193 3.490993 12 H 3.869984 2.574771 3.308673 2.602348 3.932076 13 H 4.934505 3.371612 4.241428 2.568152 4.310919 14 C 3.423429 2.860225 3.938237 3.483586 2.180182 15 H 3.792922 3.587993 4.594452 4.294157 2.484194 16 H 4.253674 3.658943 4.750630 3.974058 2.524073 17 C 5.071167 3.490446 3.862651 2.853521 5.109515 18 O 4.941054 3.817886 3.991883 3.798780 5.253837 19 C 4.111738 3.581550 3.952991 4.208691 4.166276 20 O 6.082656 4.258708 4.492138 3.043989 6.208378 21 O 4.332991 4.319124 4.533001 5.248383 4.595594 22 H 4.258275 4.005114 4.833078 4.643617 2.985216 23 H 4.937670 3.546307 4.411792 2.999753 4.031590 11 12 13 14 15 11 C 0.000000 12 H 1.117246 0.000000 13 H 1.109324 1.807988 0.000000 14 C 1.533550 2.172476 2.182926 0.000000 15 H 2.151391 2.309067 2.686410 1.113327 0.000000 16 H 2.197290 3.065678 2.387796 1.114733 1.810506 17 C 3.998748 4.887697 4.175001 4.454098 5.555285 18 O 4.942102 5.756870 5.329499 5.162920 6.254367 19 C 4.762470 5.586966 5.311036 4.570677 5.610655 20 O 4.536197 5.358683 4.492331 5.268372 6.331620 21 O 5.780612 6.520850 6.424368 5.448001 6.410053 22 H 4.174575 5.142548 4.575887 3.426109 4.374233 23 H 2.746677 3.851630 2.649416 2.875168 3.920118 16 17 18 19 20 16 H 0.000000 17 C 4.352788 0.000000 18 O 5.127647 1.407100 0.000000 19 C 4.521395 2.265946 1.418182 0.000000 20 O 5.154508 1.222301 2.265800 3.414551 0.000000 21 O 5.449818 3.405641 2.257503 1.222102 4.475240 22 H 2.971786 3.194178 3.221072 2.186125 4.325746 23 H 2.405752 2.226876 3.309525 3.273406 2.872765 21 22 23 21 O 0.000000 22 H 2.892806 0.000000 23 H 4.456735 2.511199 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 -0.393316 -0.620186 -0.767381 2 6 0 1.880874 1.258839 -0.389927 3 6 0 1.121058 -1.051696 0.707860 4 6 0 -0.584482 0.733155 -0.946170 5 6 0 1.656462 1.303200 0.953142 6 1 0 1.751145 2.209679 1.555800 7 6 0 1.176580 0.071256 1.528616 8 1 0 0.846376 0.048704 2.571536 9 1 0 0.750554 -1.942874 1.236067 10 1 0 2.135209 2.185858 -0.921767 11 6 0 2.363950 -1.200873 -0.106438 12 1 0 3.191440 -1.264009 0.641568 13 1 0 2.386355 -2.113742 -0.736333 14 6 0 2.565096 0.049067 -0.971868 15 1 0 3.660477 0.229630 -1.055734 16 1 0 2.147861 -0.098663 -1.994962 17 6 0 -1.634630 -1.170167 -0.126432 18 8 0 -2.435629 -0.096287 0.303816 19 6 0 -1.811748 1.088546 -0.163284 20 8 0 -2.031082 -2.311880 0.056148 21 8 0 -2.339030 2.152193 0.126823 22 1 0 -0.511186 1.225949 -1.915084 23 1 0 0.048620 -1.199579 -1.584097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2752392 0.6990485 0.5523259 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6722779638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.017647 0.004639 -0.011530 Ang= -2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.129395299291E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0000 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 -0.022527829 -0.014783385 0.012051508 2 6 0.040787738 -0.006005303 0.016290175 3 6 0.025497517 0.033827338 -0.002134577 4 6 -0.022523502 -0.003884394 -0.007474454 5 6 -0.026468092 0.023993773 0.008791383 6 1 -0.005410744 -0.000706086 -0.006851789 7 6 0.010816871 -0.016379165 -0.013142778 8 1 -0.005794834 -0.000379148 -0.005653804 9 1 -0.014024214 -0.006888951 0.006955133 10 1 -0.008686735 -0.006923426 -0.005201233 11 6 -0.009958040 -0.023112751 -0.008631347 12 1 0.004906840 0.001426335 0.006163089 13 1 -0.004658626 -0.000194473 0.002782386 14 6 -0.024323918 0.004767535 -0.010214413 15 1 0.005546826 -0.003684181 -0.002739472 16 1 -0.002259841 -0.002799223 0.005983266 17 6 0.012107723 0.018346084 0.003419384 18 8 0.002336327 -0.006278645 0.003726319 19 6 0.014354521 0.001881696 -0.011640750 20 8 0.002204725 -0.003846585 -0.008856263 21 8 -0.005456596 0.003504221 0.007643338 22 1 0.024298688 -0.002585685 -0.002211145 23 1 0.009235195 0.010704418 0.010946044 ------------------------------------------------------------------- Cartesian Forces: Max 0.040787738 RMS 0.012825619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014746655 RMS 0.005167610 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08117 0.00082 0.00286 0.00343 0.00644 Eigenvalues --- 0.00719 0.00903 0.01017 0.01252 0.01588 Eigenvalues --- 0.01843 0.01990 0.02297 0.02489 0.02903 Eigenvalues --- 0.02991 0.03177 0.03454 0.03593 0.03748 Eigenvalues --- 0.03830 0.03923 0.04123 0.04317 0.04495 Eigenvalues --- 0.04744 0.06209 0.06296 0.06666 0.07108 Eigenvalues --- 0.08104 0.09090 0.09404 0.10085 0.10561 Eigenvalues --- 0.11839 0.13015 0.15181 0.17319 0.22005 Eigenvalues --- 0.23016 0.24604 0.25993 0.29878 0.32073 Eigenvalues --- 0.33198 0.39220 0.39844 0.39979 0.40122 Eigenvalues --- 0.40468 0.40528 0.40779 0.40951 0.41239 Eigenvalues --- 0.41675 0.44405 0.46314 0.58872 0.76493 Eigenvalues --- 0.84647 0.94722 0.96364 Eigenvectors required to have negative eigenvalues: R1 R5 R15 R9 D15 1 0.62927 0.60334 0.20057 -0.12249 -0.11865 D12 D54 D53 R2 D38 1 -0.09844 -0.09752 -0.08822 -0.08704 0.08220 RFO step: Lambda0=2.365089743D-06 Lambda=-4.02083207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.07219140 RMS(Int)= 0.00186123 Iteration 2 RMS(Cart)= 0.00197229 RMS(Int)= 0.00102944 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00102943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07755 -0.00583 0.00000 -0.03582 -0.03534 4.04221 R2 2.60484 0.01399 0.00000 0.01858 0.01953 2.62436 R3 2.83720 -0.00367 0.00000 -0.01648 -0.01589 2.82131 R4 2.06839 0.00425 0.00000 0.00170 0.00170 2.07009 R5 4.87818 -0.01041 0.00000 -0.17163 -0.17229 4.70589 R6 2.57458 0.01292 0.00000 0.02019 0.02050 2.59509 R7 2.07604 0.00386 0.00000 0.00364 0.00364 2.07968 R8 2.84739 -0.00558 0.00000 -0.02472 -0.02526 2.82213 R9 2.63055 0.00567 0.00000 -0.00172 -0.00186 2.62869 R10 2.07911 0.00402 0.00000 0.00325 0.00325 2.08236 R11 2.82204 0.00410 0.00000 -0.00303 -0.00230 2.81974 R12 2.83169 -0.00256 0.00000 -0.00874 -0.00884 2.82285 R13 2.05886 0.00345 0.00000 0.00154 0.00154 2.06040 R14 2.06479 0.00256 0.00000 0.00855 0.00855 2.07335 R15 2.72484 -0.01475 0.00000 -0.04757 -0.04743 2.67741 R16 2.06770 0.00256 0.00000 0.00672 0.00672 2.07442 R17 2.11129 0.00570 0.00000 0.01284 0.01284 2.12413 R18 2.09632 0.00459 0.00000 0.01040 0.01040 2.10672 R19 2.89799 -0.00025 0.00000 -0.00686 -0.00711 2.89088 R20 2.10388 0.00475 0.00000 0.01285 0.01285 2.11674 R21 2.10654 0.00500 0.00000 0.01171 0.01171 2.11825 R22 2.65903 -0.00242 0.00000 -0.00162 -0.00204 2.65699 R23 2.30981 -0.00834 0.00000 -0.00367 -0.00367 2.30614 R24 2.67998 -0.00326 0.00000 -0.00676 -0.00759 2.67238 R25 2.30944 -0.00824 0.00000 -0.00384 -0.00384 2.30560 A1 1.96314 -0.00238 0.00000 -0.02076 -0.02108 1.94206 A2 1.78762 -0.00508 0.00000 -0.06785 -0.06786 1.71976 A3 1.69201 -0.00378 0.00000 -0.03146 -0.02995 1.66207 A4 1.87587 -0.00077 0.00000 0.00843 0.00629 1.88216 A5 2.07023 0.00557 0.00000 0.04402 0.04210 2.11233 A6 2.04706 0.00391 0.00000 0.03955 0.03596 2.08302 A7 1.63258 -0.00597 0.00000 -0.01687 -0.01570 1.61688 A8 1.86358 -0.00363 0.00000 -0.03610 -0.03524 1.82835 A9 1.75886 -0.00470 0.00000 -0.06432 -0.06469 1.69417 A10 2.08047 0.00254 0.00000 0.01791 0.01587 2.09634 A11 2.07336 0.00409 0.00000 0.02093 0.01810 2.09146 A12 1.96644 0.00194 0.00000 0.02983 0.02706 1.99349 A13 1.84396 -0.00138 0.00000 -0.00613 -0.00516 1.83880 A14 1.82748 -0.00292 0.00000 -0.02758 -0.02822 1.79926 A15 1.80420 -0.01128 0.00000 -0.09740 -0.09669 1.70752 A16 1.96470 0.00289 0.00000 0.05082 0.04957 2.01427 A17 1.94861 0.00642 0.00000 0.04033 0.03761 1.98622 A18 2.05008 0.00330 0.00000 0.01494 0.00916 2.05924 A19 1.61035 0.00009 0.00000 0.03794 0.03804 1.64839 A20 1.85321 -0.00053 0.00000 -0.00327 -0.00260 1.85061 A21 2.15328 0.00376 0.00000 0.03237 0.03136 2.18464 A22 2.24122 -0.00227 0.00000 -0.05874 -0.05909 2.18212 A23 1.60607 -0.00706 0.00000 -0.07611 -0.07589 1.53019 A24 1.99595 0.00458 0.00000 0.05104 0.04619 2.04214 A25 2.16093 -0.00203 0.00000 -0.02660 -0.02651 2.13442 A26 2.00472 0.00540 0.00000 0.03575 0.03533 2.04005 A27 2.11474 -0.00344 0.00000 -0.01088 -0.01076 2.10398 A28 2.05690 -0.00049 0.00000 0.00215 0.00102 2.05792 A29 2.13333 0.00068 0.00000 -0.00918 -0.00900 2.12433 A30 2.09261 -0.00023 0.00000 0.00598 0.00614 2.09875 A31 1.83072 0.00031 0.00000 0.00533 0.00571 1.83642 A32 1.99175 -0.00114 0.00000 -0.01368 -0.01408 1.97768 A33 1.91289 0.00241 0.00000 0.01791 0.01787 1.93076 A34 1.89515 -0.00047 0.00000 -0.00556 -0.00558 1.88957 A35 1.90365 -0.00286 0.00000 -0.00859 -0.00888 1.89477 A36 1.92584 0.00148 0.00000 0.00409 0.00438 1.93022 A37 1.95723 0.00014 0.00000 0.00989 0.00866 1.96590 A38 1.92373 -0.00186 0.00000 -0.01707 -0.01707 1.90666 A39 1.86597 0.00136 0.00000 0.01647 0.01720 1.88317 A40 1.87942 -0.00013 0.00000 0.00790 0.00876 1.88818 A41 1.93995 0.00105 0.00000 -0.00703 -0.00731 1.93264 A42 1.89717 -0.00063 0.00000 -0.01136 -0.01149 1.88569 A43 1.89823 -0.00253 0.00000 -0.00601 -0.00509 1.89314 A44 2.31054 0.00730 0.00000 0.02908 0.02862 2.33916 A45 2.07437 -0.00478 0.00000 -0.02305 -0.02351 2.05086 A46 1.86134 0.00774 0.00000 0.01302 0.01245 1.87379 A47 1.91159 -0.00319 0.00000 -0.00353 -0.00355 1.90804 A48 2.32377 0.00783 0.00000 0.02247 0.02247 2.34624 A49 2.04783 -0.00464 0.00000 -0.01894 -0.01894 2.02889 D1 0.41794 -0.00029 0.00000 0.00335 0.00422 0.42216 D2 2.49580 0.00100 0.00000 0.04534 0.04482 2.54062 D3 -1.63128 -0.00194 0.00000 0.00356 0.00438 -1.62690 D4 -1.59072 0.00449 0.00000 0.04058 0.04052 -1.55020 D5 0.48714 0.00578 0.00000 0.08257 0.08112 0.56825 D6 2.64324 0.00284 0.00000 0.04079 0.04068 2.68392 D7 2.59835 0.00294 0.00000 0.02709 0.02701 2.62536 D8 -1.60698 0.00423 0.00000 0.06908 0.06761 -1.53937 D9 0.54913 0.00129 0.00000 0.02730 0.02717 0.57630 D10 0.53984 0.00300 0.00000 0.00770 0.00742 0.54726 D11 -1.75035 0.00559 0.00000 0.05651 0.05639 -1.69397 D12 2.17902 -0.00510 0.00000 -0.05578 -0.05599 2.12303 D13 2.49438 -0.00471 0.00000 -0.07906 -0.07937 2.41501 D14 0.20419 -0.00212 0.00000 -0.03025 -0.03041 0.17378 D15 -2.14962 -0.01281 0.00000 -0.14254 -0.14279 -2.29241 D16 -1.41517 0.00607 0.00000 0.03556 0.03585 -1.37931 D17 2.57783 0.00866 0.00000 0.08437 0.08482 2.66264 D18 0.22402 -0.00203 0.00000 -0.02792 -0.02756 0.19646 D19 1.87151 -0.00041 0.00000 -0.00595 -0.00540 1.86612 D20 -1.28075 -0.00143 0.00000 -0.00409 -0.00347 -1.28422 D21 -0.19976 0.00505 0.00000 0.04648 0.04650 -0.15326 D22 2.93116 0.00402 0.00000 0.04834 0.04842 2.97959 D23 -2.58513 -0.00646 0.00000 -0.06888 -0.06986 -2.65499 D24 0.54579 -0.00748 0.00000 -0.06702 -0.06793 0.47786 D25 -1.49503 0.00146 0.00000 0.02551 0.02516 -1.46987 D26 0.47348 -0.00002 0.00000 0.03233 0.03109 0.50457 D27 2.63228 -0.00182 0.00000 -0.00417 -0.00245 2.62983 D28 2.65970 0.00202 0.00000 0.02229 0.02245 2.68216 D29 -1.65498 0.00054 0.00000 0.02911 0.02839 -1.62660 D30 0.50382 -0.00125 0.00000 -0.00740 -0.00515 0.49867 D31 0.60287 0.00330 0.00000 0.03110 0.03035 0.63322 D32 2.57137 0.00182 0.00000 0.03792 0.03629 2.60766 D33 -1.55301 0.00002 0.00000 0.00142 0.00275 -1.55027 D34 -1.98822 0.00389 0.00000 0.03499 0.03447 -1.95376 D35 1.07378 0.00273 0.00000 0.01021 0.01009 1.08387 D36 -0.04287 -0.00340 0.00000 -0.01305 -0.01277 -0.05564 D37 3.01913 -0.00455 0.00000 -0.03783 -0.03714 2.98199 D38 2.47382 0.01198 0.00000 0.11511 0.11556 2.58938 D39 -0.74737 0.01083 0.00000 0.09033 0.09119 -0.65618 D40 -1.30376 -0.00375 0.00000 -0.03155 -0.03112 -1.33488 D41 2.88577 -0.00242 0.00000 -0.03643 -0.03617 2.84960 D42 0.82668 -0.00146 0.00000 -0.02317 -0.02302 0.80366 D43 0.44428 -0.01238 0.00000 -0.08342 -0.08343 0.36085 D44 -1.64937 -0.01104 0.00000 -0.08830 -0.08848 -1.73785 D45 2.57472 -0.01008 0.00000 -0.07504 -0.07533 2.49940 D46 2.99942 0.00219 0.00000 0.03300 0.03414 3.03356 D47 0.90577 0.00353 0.00000 0.02813 0.02908 0.93485 D48 -1.15333 0.00449 0.00000 0.04139 0.04224 -1.11109 D49 -1.16486 -0.00028 0.00000 0.03271 0.03243 -1.13243 D50 1.94812 -0.00156 0.00000 -0.00975 -0.00981 1.93831 D51 3.13386 0.00257 0.00000 0.04419 0.04495 -3.10437 D52 -0.03634 0.00129 0.00000 0.00173 0.00270 -0.03363 D53 0.78453 -0.01128 0.00000 -0.06600 -0.06694 0.71759 D54 -2.38567 -0.01255 0.00000 -0.10847 -0.10919 -2.49486 D55 2.98991 0.00279 0.00000 0.03119 0.03081 3.02072 D56 -1.22138 0.00178 0.00000 0.02038 0.02002 -1.20136 D57 0.94833 0.00479 0.00000 0.02976 0.02935 0.97768 D58 1.01556 0.00765 0.00000 0.07295 0.07376 1.08932 D59 3.08744 0.00665 0.00000 0.06213 0.06298 -3.13276 D60 -1.02603 0.00966 0.00000 0.07151 0.07231 -0.95372 D61 -1.29162 -0.00685 0.00000 -0.06169 -0.06162 -1.35325 D62 0.78027 -0.00785 0.00000 -0.07251 -0.07240 0.70786 D63 2.94998 -0.00484 0.00000 -0.06313 -0.06308 2.88690 D64 -0.14910 -0.00041 0.00000 0.00788 0.00750 -0.14160 D65 2.99262 -0.00140 0.00000 0.00076 0.00009 2.99271 D66 -2.00643 0.00116 0.00000 -0.01016 -0.01055 -2.01698 D67 1.13529 0.00017 0.00000 -0.01728 -0.01796 1.11733 D68 2.28523 0.00903 0.00000 0.10189 0.10384 2.38907 D69 -0.85623 0.00803 0.00000 0.09476 0.09643 -0.75980 D70 0.11011 -0.00038 0.00000 -0.01426 -0.01441 0.09570 D71 -3.00357 0.00085 0.00000 0.02743 0.02745 -2.97612 D72 -3.10876 -0.00145 0.00000 -0.03919 -0.03917 3.13526 D73 0.06075 -0.00022 0.00000 0.00250 0.00269 0.06343 D74 0.42441 -0.00125 0.00000 -0.01030 -0.00983 0.41458 D75 2.54370 -0.00357 0.00000 -0.02011 -0.01981 2.52390 D76 -1.66327 -0.00380 0.00000 -0.03314 -0.03263 -1.69591 D77 -1.57077 -0.00136 0.00000 -0.02162 -0.02138 -1.59216 D78 0.54852 -0.00367 0.00000 -0.03143 -0.03136 0.51716 D79 2.62473 -0.00391 0.00000 -0.04446 -0.04419 2.58054 D80 2.63204 0.00009 0.00000 -0.01197 -0.01171 2.62032 D81 -1.53186 -0.00222 0.00000 -0.02178 -0.02169 -1.55355 D82 0.54435 -0.00246 0.00000 -0.03481 -0.03452 0.50983 D83 0.10168 -0.00458 0.00000 -0.04019 -0.04046 0.06121 D84 -3.03092 -0.00380 0.00000 -0.04211 -0.04237 -3.07329 D85 0.02365 0.00368 0.00000 0.02200 0.02234 0.04599 D86 -3.11805 0.00449 0.00000 0.02785 0.02825 -3.08981 Item Value Threshold Converged? Maximum Force 0.014747 0.000450 NO RMS Force 0.005168 0.000300 NO Maximum Displacement 0.307819 0.001800 NO RMS Displacement 0.072433 0.001200 NO Predicted change in Energy=-2.504597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610168 0.059120 0.069786 2 6 0 1.207329 -0.484430 -0.587763 3 6 0 -0.148302 1.547142 0.543337 4 6 0 -1.233048 -0.681573 -1.042774 5 6 0 1.288789 0.738017 -1.208111 6 1 0 1.833466 0.882472 -2.149513 7 6 0 0.526532 1.792824 -0.647982 8 1 0 0.425831 2.746516 -1.182170 9 1 0 -0.757294 2.383393 0.922914 10 1 0 1.653055 -1.373488 -1.058981 11 6 0 0.640112 0.751262 1.528964 12 1 0 1.536780 1.384795 1.769995 13 1 0 0.088424 0.551539 2.476908 14 6 0 1.123107 -0.557637 0.901470 15 1 0 2.136430 -0.791721 1.317488 16 1 0 0.435431 -1.402232 1.166505 17 6 0 -2.723850 0.965099 -0.339949 18 8 0 -2.861255 0.898088 -1.737634 19 6 0 -1.940592 -0.067609 -2.206318 20 8 0 -3.489679 1.695900 0.267266 21 8 0 -1.884278 -0.217010 -3.415897 22 1 0 -1.097186 -1.763243 -1.060543 23 1 0 -1.623129 -0.389663 1.068999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943825 0.000000 3 C 2.139045 2.691544 0.000000 4 C 1.388753 2.490249 2.942718 0.000000 5 C 3.240042 1.373261 2.405719 2.898660 0.000000 6 H 4.178734 2.167841 3.408905 3.615884 1.097169 7 C 2.843661 2.377603 1.391044 3.061800 1.416826 8 H 3.596496 3.376844 2.178417 3.810919 2.186192 9 H 2.618677 3.790290 1.101937 3.672095 3.381565 10 H 3.738330 1.100519 3.787135 2.967928 2.147879 11 C 2.769842 2.515791 1.492140 3.489352 2.812923 12 H 3.814631 3.026807 2.090586 4.455725 3.057603 13 H 2.986960 3.423067 2.187684 3.956642 3.880079 14 C 2.922820 1.493408 2.484921 3.057271 2.481230 15 H 4.039516 2.141877 3.359999 4.115380 3.072010 16 H 2.742775 2.125004 3.070486 2.860784 3.308729 17 C 1.492973 4.197227 2.784315 2.329803 4.111756 18 O 2.352839 4.448251 3.603361 2.372597 4.186750 19 C 2.303451 3.564108 3.657913 1.493788 3.474816 20 O 2.500122 5.248504 3.356060 3.530009 5.091957 21 O 3.507331 4.198558 4.669194 2.504322 3.981802 22 H 2.204949 2.677625 3.798876 1.090314 3.459907 23 H 1.095445 3.281057 2.490511 2.167247 3.864732 6 7 8 9 10 6 H 0.000000 7 C 2.188930 0.000000 8 H 2.528211 1.097737 0.000000 9 H 4.290060 2.112983 2.441930 0.000000 10 H 2.512203 3.385780 4.300662 4.883836 0.000000 11 C 3.869432 2.415957 3.373011 2.232464 3.498296 12 H 3.962688 2.652113 3.435661 2.641500 3.952815 13 H 4.955649 3.390821 4.280259 2.546729 4.319295 14 C 3.447756 2.877737 3.968019 3.490849 2.188567 15 H 3.861969 3.624185 4.657635 4.314010 2.493935 16 H 4.262670 3.675465 4.767439 3.976542 2.536972 17 C 4.904129 3.368233 3.715275 2.733810 5.014309 18 O 4.712780 3.669467 3.811844 3.702876 5.098983 19 C 3.892223 3.460682 3.816823 4.147252 3.991992 20 O 5.902403 4.120318 4.305331 2.892827 6.134150 21 O 4.078506 4.184828 4.371341 5.182419 4.405135 22 H 4.095655 3.930939 4.761544 4.609145 2.777722 23 H 4.891339 3.511740 4.370540 2.908754 4.028597 11 12 13 14 15 11 C 0.000000 12 H 1.124043 0.000000 13 H 1.114830 1.814325 0.000000 14 C 1.529788 2.167603 2.186972 0.000000 15 H 2.159742 2.302513 2.709784 1.120130 0.000000 16 H 2.193355 3.056908 2.377980 1.120929 1.813537 17 C 3.854193 4.772942 4.001824 4.319597 5.427323 18 O 4.790803 5.646508 5.155877 4.995912 6.096399 19 C 4.613341 5.478381 5.141289 4.391437 5.437247 20 O 4.420339 5.255499 4.358314 5.172856 6.240539 21 O 5.635756 6.415831 6.261579 5.272575 6.237092 22 H 4.005807 4.985967 4.390609 3.198856 4.129789 23 H 2.575954 3.691222 2.407796 2.756464 3.789153 16 17 18 19 20 16 H 0.000000 17 C 4.225484 0.000000 18 O 4.959196 1.406021 0.000000 19 C 4.336201 2.272293 1.414163 0.000000 20 O 5.080703 1.220358 2.247452 3.410023 0.000000 21 O 5.271073 3.400547 2.239307 1.220071 4.449969 22 H 2.727451 3.257168 3.263905 2.213438 4.410530 23 H 2.296186 2.243234 3.326927 3.306388 2.911419 21 22 23 21 O 0.000000 22 H 2.925413 0.000000 23 H 4.495809 2.588105 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 -0.342574 -0.639809 -0.817206 2 6 0 1.839089 1.274183 -0.324162 3 6 0 1.069926 -1.081048 0.727353 4 6 0 -0.501364 0.730398 -0.978314 5 6 0 1.535015 1.261699 1.014952 6 1 0 1.549387 2.171633 1.627809 7 6 0 1.071531 0.036729 1.555348 8 1 0 0.666519 0.000169 2.574983 9 1 0 0.667366 -2.002597 1.177862 10 1 0 2.058122 2.225773 -0.831749 11 6 0 2.283532 -1.194673 -0.133306 12 1 0 3.143706 -1.302244 0.582238 13 1 0 2.269653 -2.088222 -0.799807 14 6 0 2.486396 0.082785 -0.950127 15 1 0 3.587336 0.267072 -1.043187 16 1 0 2.065681 -0.035248 -1.982381 17 6 0 -1.570520 -1.167453 -0.151844 18 8 0 -2.358771 -0.077419 0.257278 19 6 0 -1.718389 1.099617 -0.194776 20 8 0 -1.994094 -2.288053 0.080780 21 8 0 -2.241577 2.154822 0.123642 22 1 0 -0.323056 1.278801 -1.903649 23 1 0 0.154968 -1.244513 -1.583226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2680098 0.7435797 0.5824758 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.7348460704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.005866 0.007661 0.001707 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.236189785718E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9995 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 -0.015751062 -0.016734994 0.005723736 2 6 0.024877909 0.002206896 0.003461366 3 6 0.019493641 0.025587730 0.001095360 4 6 -0.015831714 -0.002189733 0.001707181 5 6 -0.010298238 0.001458099 0.000817896 6 1 -0.004275290 -0.001131008 -0.003927006 7 6 0.000070333 -0.002436044 -0.002695131 8 1 -0.003895654 -0.001099112 -0.003200555 9 1 -0.008491679 -0.006166401 0.004439304 10 1 -0.006539469 -0.003084444 -0.003298222 11 6 -0.003519590 -0.012674566 -0.005014176 12 1 0.001285887 -0.000411416 0.004827909 13 1 -0.002428091 -0.000040903 0.000220384 14 6 -0.015754834 0.000731828 -0.002741902 15 1 0.001989992 -0.002133947 -0.001724095 16 1 0.000049770 -0.000879914 0.003484242 17 6 0.008194792 0.011262836 -0.001171996 18 8 0.000119772 -0.002035042 0.001086514 19 6 0.010527406 0.001785759 -0.006841619 20 8 0.000370035 -0.001329300 -0.002689926 21 8 -0.002650776 0.000092334 0.002040591 22 1 0.017771489 0.001137444 -0.001116492 23 1 0.004685374 0.008083899 0.005516637 ------------------------------------------------------------------- Cartesian Forces: Max 0.025587730 RMS 0.007797735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009008588 RMS 0.002936070 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08133 -0.00130 0.00178 0.00331 0.00684 Eigenvalues --- 0.00751 0.00898 0.01020 0.01285 0.01593 Eigenvalues --- 0.01831 0.02065 0.02253 0.02477 0.02912 Eigenvalues --- 0.02955 0.03183 0.03462 0.03564 0.03703 Eigenvalues --- 0.03812 0.03996 0.04096 0.04307 0.04430 Eigenvalues --- 0.04691 0.06179 0.06256 0.06655 0.07096 Eigenvalues --- 0.08077 0.08893 0.09375 0.10063 0.10510 Eigenvalues --- 0.11800 0.12938 0.15169 0.17239 0.21981 Eigenvalues --- 0.22940 0.24678 0.26021 0.29861 0.32052 Eigenvalues --- 0.33197 0.39185 0.39844 0.39978 0.40123 Eigenvalues --- 0.40465 0.40527 0.40777 0.40948 0.41230 Eigenvalues --- 0.41658 0.44399 0.46264 0.58801 0.76425 Eigenvalues --- 0.84444 0.94719 0.96364 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 R9 1 -0.62811 -0.56979 -0.19989 0.14077 0.12260 D54 D12 D38 D53 D68 1 0.11361 0.10807 -0.09810 0.09665 -0.09602 RFO step: Lambda0=7.006402459D-04 Lambda=-2.53080617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.06403773 RMS(Int)= 0.00427991 Iteration 2 RMS(Cart)= 0.00705701 RMS(Int)= 0.00063964 Iteration 3 RMS(Cart)= 0.00001044 RMS(Int)= 0.00063960 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04221 0.00039 0.00000 0.04584 0.04635 4.08856 R2 2.62436 0.00514 0.00000 0.00891 0.00911 2.63347 R3 2.82131 -0.00005 0.00000 -0.00537 -0.00490 2.81641 R4 2.07009 0.00166 0.00000 -0.00148 -0.00148 2.06862 R5 4.70589 -0.00816 0.00000 -0.25167 -0.25227 4.45362 R6 2.59509 0.00207 0.00000 0.00622 0.00639 2.60147 R7 2.07968 0.00126 0.00000 0.00007 0.00007 2.07975 R8 2.82213 0.00087 0.00000 0.00521 0.00458 2.82672 R9 2.62869 0.00214 0.00000 -0.00052 -0.00044 2.62826 R10 2.08236 0.00154 0.00000 -0.00045 -0.00045 2.08191 R11 2.81974 0.00366 0.00000 -0.00011 0.00025 2.81998 R12 2.82285 -0.00055 0.00000 0.00036 -0.00018 2.82267 R13 2.06040 0.00110 0.00000 0.00055 0.00055 2.06095 R14 2.07335 0.00110 0.00000 0.00224 0.00224 2.07559 R15 2.67741 0.00070 0.00000 0.00189 0.00219 2.67960 R16 2.07442 0.00096 0.00000 0.00141 0.00141 2.07583 R17 2.12413 0.00183 0.00000 0.00280 0.00280 2.12693 R18 2.10672 0.00140 0.00000 0.00304 0.00304 2.10976 R19 2.89088 0.00048 0.00000 -0.00405 -0.00446 2.88642 R20 2.11674 0.00161 0.00000 0.00332 0.00332 2.12006 R21 2.11825 0.00146 0.00000 0.00231 0.00231 2.12056 R22 2.65699 0.00027 0.00000 0.00395 0.00441 2.66140 R23 2.30614 -0.00237 0.00000 -0.00038 -0.00038 2.30576 R24 2.67238 -0.00012 0.00000 -0.00498 -0.00515 2.66723 R25 2.30560 -0.00216 0.00000 0.00011 0.00011 2.30571 A1 1.94206 -0.00154 0.00000 -0.04282 -0.04328 1.89878 A2 1.71976 -0.00369 0.00000 -0.02528 -0.02485 1.69491 A3 1.66207 -0.00200 0.00000 0.00583 0.00609 1.66815 A4 1.88216 -0.00042 0.00000 0.00159 -0.00026 1.88190 A5 2.11233 0.00295 0.00000 0.02049 0.02064 2.13297 A6 2.08302 0.00222 0.00000 0.01806 0.01759 2.10061 A7 1.61688 -0.00278 0.00000 0.00093 0.00093 1.61781 A8 1.82835 -0.00252 0.00000 -0.03230 -0.03167 1.79667 A9 1.69417 -0.00341 0.00000 -0.01193 -0.01257 1.68160 A10 2.09634 0.00041 0.00000 0.00850 0.00825 2.10460 A11 2.09146 0.00271 0.00000 0.00667 0.00648 2.09793 A12 1.99349 0.00107 0.00000 0.00524 0.00466 1.99816 A13 1.83880 -0.00231 0.00000 -0.03270 -0.03307 1.80573 A14 1.79926 -0.00164 0.00000 -0.01129 -0.01095 1.78832 A15 1.70752 -0.00598 0.00000 -0.02856 -0.02785 1.67967 A16 2.01427 0.00189 0.00000 0.02209 0.02151 2.03578 A17 1.98622 0.00384 0.00000 0.01841 0.01752 2.00374 A18 2.05924 0.00101 0.00000 0.00842 0.00703 2.06627 A19 1.64839 0.00191 0.00000 0.07546 0.07656 1.72495 A20 1.85061 0.00053 0.00000 0.00014 0.00187 1.85248 A21 2.18464 0.00147 0.00000 0.01570 0.01624 2.20088 A22 2.18212 -0.00349 0.00000 -0.08419 -0.08530 2.09683 A23 1.53019 -0.00503 0.00000 -0.03944 -0.04082 1.48937 A24 2.04214 0.00262 0.00000 0.01769 0.01415 2.05629 A25 2.13442 -0.00094 0.00000 -0.00544 -0.00535 2.12907 A26 2.04005 0.00178 0.00000 0.00550 0.00537 2.04542 A27 2.10398 -0.00090 0.00000 -0.00118 -0.00121 2.10278 A28 2.05792 -0.00040 0.00000 0.00452 0.00427 2.06219 A29 2.12433 0.00039 0.00000 -0.00270 -0.00275 2.12158 A30 2.09875 -0.00008 0.00000 -0.00339 -0.00338 2.09536 A31 1.83642 0.00092 0.00000 0.00489 0.00482 1.84124 A32 1.97768 -0.00073 0.00000 -0.00630 -0.00643 1.97125 A33 1.93076 0.00075 0.00000 0.00663 0.00694 1.93771 A34 1.88957 -0.00070 0.00000 -0.00500 -0.00495 1.88462 A35 1.89477 -0.00115 0.00000 0.00102 0.00106 1.89582 A36 1.93022 0.00083 0.00000 -0.00099 -0.00124 1.92899 A37 1.96590 0.00076 0.00000 0.00720 0.00684 1.97273 A38 1.90666 -0.00103 0.00000 -0.00728 -0.00724 1.89943 A39 1.88317 0.00064 0.00000 0.00316 0.00331 1.88648 A40 1.88818 -0.00012 0.00000 0.00483 0.00516 1.89334 A41 1.93264 0.00024 0.00000 -0.00215 -0.00227 1.93037 A42 1.88569 -0.00057 0.00000 -0.00653 -0.00658 1.87911 A43 1.89314 -0.00119 0.00000 -0.00059 0.00003 1.89317 A44 2.33916 0.00267 0.00000 0.00890 0.00858 2.34774 A45 2.05086 -0.00148 0.00000 -0.00828 -0.00859 2.04226 A46 1.87379 0.00297 0.00000 0.00390 0.00395 1.87774 A47 1.90804 -0.00157 0.00000 -0.00050 -0.00138 1.90666 A48 2.34624 0.00275 0.00000 0.00050 0.00093 2.34717 A49 2.02889 -0.00118 0.00000 0.00003 0.00046 2.02935 D1 0.42216 0.00114 0.00000 0.06495 0.06484 0.48700 D2 2.54062 0.00149 0.00000 0.07022 0.07002 2.61064 D3 -1.62690 -0.00004 0.00000 0.06568 0.06497 -1.56193 D4 -1.55020 0.00391 0.00000 0.08952 0.08923 -1.46098 D5 0.56825 0.00426 0.00000 0.09480 0.09441 0.66266 D6 2.68392 0.00273 0.00000 0.09025 0.08936 2.77328 D7 2.62536 0.00280 0.00000 0.07453 0.07463 2.70000 D8 -1.53937 0.00316 0.00000 0.07981 0.07981 -1.45955 D9 0.57630 0.00162 0.00000 0.07526 0.07477 0.65106 D10 0.54726 0.00090 0.00000 -0.03380 -0.03426 0.51300 D11 -1.69397 0.00372 0.00000 0.02566 0.02486 -1.66911 D12 2.12303 -0.00379 0.00000 -0.02767 -0.02779 2.09524 D13 2.41501 -0.00431 0.00000 -0.08197 -0.08186 2.33315 D14 0.17378 -0.00150 0.00000 -0.02252 -0.02275 0.15104 D15 -2.29241 -0.00901 0.00000 -0.07585 -0.07540 -2.36780 D16 -1.37931 0.00289 0.00000 -0.02097 -0.02085 -1.40017 D17 2.66264 0.00571 0.00000 0.03848 0.03826 2.70091 D18 0.19646 -0.00180 0.00000 -0.01485 -0.01439 0.18207 D19 1.86612 -0.00048 0.00000 -0.03106 -0.03094 1.83518 D20 -1.28422 -0.00076 0.00000 -0.02735 -0.02742 -1.31164 D21 -0.15326 0.00293 0.00000 0.02632 0.02664 -0.12662 D22 2.97959 0.00265 0.00000 0.03004 0.03016 3.00975 D23 -2.65499 -0.00447 0.00000 -0.03468 -0.03453 -2.68953 D24 0.47786 -0.00476 0.00000 -0.03097 -0.03102 0.44684 D25 -1.46987 -0.00045 0.00000 0.02020 0.02124 -1.44863 D26 0.50457 0.00041 0.00000 0.04807 0.04610 0.55066 D27 2.62983 -0.00161 0.00000 0.00669 0.00832 2.63815 D28 2.68216 0.00061 0.00000 0.01799 0.01892 2.70107 D29 -1.62660 0.00147 0.00000 0.04587 0.04378 -1.58282 D30 0.49867 -0.00054 0.00000 0.00449 0.00600 0.50467 D31 0.63322 0.00139 0.00000 0.02561 0.02640 0.65963 D32 2.60766 0.00225 0.00000 0.05349 0.05126 2.65892 D33 -1.55027 0.00024 0.00000 0.01211 0.01349 -1.53678 D34 -1.95376 0.00283 0.00000 0.03638 0.03566 -1.91810 D35 1.08387 0.00211 0.00000 0.02414 0.02337 1.10724 D36 -0.05564 -0.00179 0.00000 0.00088 0.00074 -0.05490 D37 2.98199 -0.00252 0.00000 -0.01137 -0.01155 2.97044 D38 2.58938 0.00805 0.00000 0.04873 0.04881 2.63818 D39 -0.65618 0.00732 0.00000 0.03648 0.03652 -0.61966 D40 -1.33488 -0.00218 0.00000 -0.02248 -0.02191 -1.35679 D41 2.84960 -0.00181 0.00000 -0.02825 -0.02786 2.82174 D42 0.80366 -0.00094 0.00000 -0.01830 -0.01796 0.78570 D43 0.36085 -0.00693 0.00000 -0.02716 -0.02708 0.33377 D44 -1.73785 -0.00656 0.00000 -0.03293 -0.03303 -1.77088 D45 2.49940 -0.00568 0.00000 -0.02298 -0.02314 2.47626 D46 3.03356 0.00215 0.00000 0.01888 0.01915 3.05271 D47 0.93485 0.00252 0.00000 0.01311 0.01320 0.94805 D48 -1.11109 0.00339 0.00000 0.02306 0.02309 -1.08799 D49 -1.13243 0.00029 0.00000 0.01233 0.01218 -1.12026 D50 1.93831 -0.00122 0.00000 -0.01319 -0.01356 1.92474 D51 -3.10437 0.00280 0.00000 0.03567 0.03610 -3.06828 D52 -0.03363 0.00128 0.00000 0.01015 0.01035 -0.02328 D53 0.71759 -0.00636 0.00000 -0.03102 -0.03116 0.68643 D54 -2.49486 -0.00787 0.00000 -0.05655 -0.05690 -2.55176 D55 3.02072 0.00121 0.00000 -0.00204 -0.00240 3.01832 D56 -1.20136 0.00055 0.00000 -0.00840 -0.00882 -1.21018 D57 0.97768 0.00169 0.00000 -0.00928 -0.00990 0.96778 D58 1.08932 0.00576 0.00000 0.04432 0.04460 1.13392 D59 -3.13276 0.00510 0.00000 0.03795 0.03818 -3.09458 D60 -0.95372 0.00624 0.00000 0.03707 0.03710 -0.91662 D61 -1.35325 -0.00405 0.00000 -0.03003 -0.03000 -1.38325 D62 0.70786 -0.00471 0.00000 -0.03639 -0.03642 0.67144 D63 2.88690 -0.00358 0.00000 -0.03727 -0.03750 2.84940 D64 -0.14160 0.00000 0.00000 0.01244 0.01243 -0.12917 D65 2.99271 -0.00016 0.00000 0.01880 0.01845 3.01115 D66 -2.01698 -0.00116 0.00000 -0.04398 -0.04360 -2.06058 D67 1.11733 -0.00132 0.00000 -0.03761 -0.03759 1.07975 D68 2.38907 0.00636 0.00000 0.06049 0.06139 2.45046 D69 -0.75980 0.00619 0.00000 0.06685 0.06741 -0.69240 D70 0.09570 -0.00053 0.00000 -0.00319 -0.00363 0.09207 D71 -2.97612 0.00094 0.00000 0.02192 0.02169 -2.95443 D72 3.13526 -0.00125 0.00000 -0.01549 -0.01599 3.11926 D73 0.06343 0.00021 0.00000 0.00962 0.00933 0.07276 D74 0.41458 -0.00054 0.00000 -0.01033 -0.01026 0.40432 D75 2.52390 -0.00144 0.00000 -0.01161 -0.01146 2.51243 D76 -1.69591 -0.00206 0.00000 -0.01784 -0.01765 -1.71355 D77 -1.59216 -0.00139 0.00000 -0.02039 -0.02051 -1.61266 D78 0.51716 -0.00229 0.00000 -0.02167 -0.02170 0.49545 D79 2.58054 -0.00291 0.00000 -0.02791 -0.02789 2.55265 D80 2.62032 -0.00031 0.00000 -0.01433 -0.01440 2.60592 D81 -1.55355 -0.00121 0.00000 -0.01561 -0.01560 -1.56915 D82 0.50983 -0.00183 0.00000 -0.02185 -0.02178 0.48805 D83 0.06121 -0.00270 0.00000 -0.01781 -0.01800 0.04322 D84 -3.07329 -0.00250 0.00000 -0.02091 -0.02090 -3.09419 D85 0.04599 0.00184 0.00000 0.00423 0.00425 0.05023 D86 -3.08981 0.00195 0.00000 -0.00084 -0.00055 -3.09035 Item Value Threshold Converged? Maximum Force 0.009009 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.359078 0.001800 NO RMS Displacement 0.068779 0.001200 NO Predicted change in Energy=-1.193583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623694 0.060060 0.120419 2 6 0 1.144040 -0.480796 -0.622559 3 6 0 -0.145030 1.570434 0.582335 4 6 0 -1.178063 -0.686135 -0.968915 5 6 0 1.193831 0.746654 -1.243870 6 1 0 1.676492 0.885148 -2.220722 7 6 0 0.469566 1.807152 -0.642654 8 1 0 0.329375 2.753290 -1.182874 9 1 0 -0.759808 2.387398 0.992650 10 1 0 1.547430 -1.376426 -1.118888 11 6 0 0.649205 0.735246 1.530241 12 1 0 1.562166 1.345695 1.776522 13 1 0 0.107792 0.524858 2.483679 14 6 0 1.096941 -0.567322 0.870027 15 1 0 2.120437 -0.825240 1.250248 16 1 0 0.408240 -1.408314 1.148690 17 6 0 -2.686959 0.985014 -0.364511 18 8 0 -2.747317 0.898301 -1.768897 19 6 0 -1.812920 -0.077898 -2.176443 20 8 0 -3.468338 1.749419 0.177628 21 8 0 -1.694262 -0.242959 -3.379519 22 1 0 -0.991564 -1.760632 -0.978662 23 1 0 -1.671056 -0.355388 1.132076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.916315 0.000000 3 C 2.163572 2.705737 0.000000 4 C 1.393571 2.356754 2.926711 0.000000 5 C 3.204862 1.376640 2.409603 2.784666 0.000000 6 H 4.129520 2.168740 3.412431 3.490621 1.098354 7 C 2.831315 2.385377 1.390813 3.006261 1.417984 8 H 3.573030 3.381855 2.177194 3.761355 2.185771 9 H 2.631271 3.802640 1.101699 3.670051 3.392752 10 H 3.695321 1.100554 3.800337 2.815546 2.155950 11 C 2.758540 2.521540 1.492271 3.406612 2.827090 12 H 3.813822 3.044090 2.095497 4.378882 3.101175 13 H 2.966324 3.425472 2.184549 3.878186 3.888868 14 C 2.890912 1.495833 2.489028 2.927706 2.490879 15 H 4.009836 2.139952 3.364179 3.977956 3.090319 16 H 2.709653 2.130496 3.082175 2.742654 3.314420 17 C 1.490380 4.109957 2.775002 2.331268 3.986304 18 O 2.352593 4.284701 3.570988 2.369171 3.978857 19 C 2.308769 3.364595 3.620734 1.493694 3.254248 20 O 2.501983 5.185383 3.352641 3.534381 4.976145 21 O 3.513739 3.964007 4.624370 2.504771 3.725776 22 H 2.218667 2.515074 3.774829 1.090605 3.336580 23 H 1.094665 3.319524 2.517888 2.183254 3.881648 6 7 8 9 10 6 H 0.000000 7 C 2.190219 0.000000 8 H 2.526223 1.098484 0.000000 9 H 4.303263 2.126561 2.460305 0.000000 10 H 2.519010 3.394666 4.306077 4.893701 0.000000 11 C 3.891980 2.429552 3.396437 2.236946 3.504832 12 H 4.025311 2.694277 3.501303 2.662924 3.974111 13 H 4.972124 3.398399 4.296349 2.538691 4.320408 14 C 3.463853 2.884429 3.978696 3.491837 2.193940 15 H 3.894887 3.638398 4.683360 4.322408 2.498989 16 H 4.268650 3.681290 4.770887 3.974433 2.537850 17 C 4.742910 3.273671 3.590932 2.742714 4.906683 18 O 4.446842 3.527431 3.640116 3.713993 4.903238 19 C 3.620140 3.334017 3.686765 4.150889 3.754537 20 O 5.741805 4.022845 4.157085 2.899554 6.050602 21 O 3.738638 4.046669 4.230586 5.187276 4.111419 22 H 3.957447 3.869998 4.707661 4.598471 2.571724 23 H 4.897577 3.522571 4.361720 2.893559 4.058079 11 12 13 14 15 11 C 0.000000 12 H 1.125523 0.000000 13 H 1.116439 1.813573 0.000000 14 C 1.527427 2.167442 2.185211 0.000000 15 H 2.162877 2.302518 2.719349 1.121889 0.000000 16 H 2.190546 3.051276 2.368463 1.122154 1.811603 17 C 3.844796 4.771706 4.016785 4.272205 5.384749 18 O 4.737854 5.598375 5.135709 4.887770 5.981711 19 C 4.523579 5.389226 5.076336 4.241203 5.269917 20 O 4.451097 5.293905 4.427880 5.166089 6.246102 21 O 5.527609 6.301817 6.181749 5.094572 6.027082 22 H 3.900785 4.874612 4.291836 3.033726 3.940501 23 H 2.594537 3.709813 2.401241 2.788439 3.822322 16 17 18 19 20 16 H 0.000000 17 C 4.195004 0.000000 18 O 4.877534 1.408355 0.000000 19 C 4.214270 2.275264 1.411438 0.000000 20 O 5.093339 1.220157 2.243487 3.408981 0.000000 21 O 5.126719 3.403474 2.237298 1.220129 4.446370 22 H 2.570838 3.284832 3.282844 2.222813 4.448806 23 H 2.330751 2.251336 3.338521 3.323165 2.927697 21 22 23 21 O 0.000000 22 H 2.925957 0.000000 23 H 4.513055 2.625193 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 -0.325739 -0.684004 -0.867030 2 6 0 1.745509 1.282387 -0.277004 3 6 0 1.063964 -1.135304 0.728620 4 6 0 -0.419816 0.699781 -1.002419 5 6 0 1.384980 1.231015 1.050595 6 1 0 1.309022 2.136031 1.668300 7 6 0 0.971834 -0.025453 1.561748 8 1 0 0.509038 -0.089722 2.555910 9 1 0 0.670372 -2.084785 1.125246 10 1 0 1.919764 2.249298 -0.772925 11 6 0 2.285784 -1.176030 -0.127166 12 1 0 3.149899 -1.276457 0.586992 13 1 0 2.304956 -2.053679 -0.816948 14 6 0 2.449401 0.124725 -0.910938 15 1 0 3.543679 0.361476 -0.982626 16 1 0 2.057059 0.008167 -1.955787 17 6 0 -1.558642 -1.159852 -0.178009 18 8 0 -2.298341 -0.036428 0.239398 19 6 0 -1.614169 1.114549 -0.207052 20 8 0 -2.027161 -2.257464 0.076001 21 8 0 -2.093216 2.188205 0.119277 22 1 0 -0.178720 1.275839 -1.896540 23 1 0 0.166033 -1.311573 -1.617102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610453 0.7810948 0.6053529 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.6123260076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.005578 0.008044 0.003173 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.346845463315E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9993 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 -0.012334229 -0.012865955 0.002413471 2 6 0.016659140 0.001938703 0.003970724 3 6 0.016447891 0.018281014 -0.000222239 4 6 -0.011095880 -0.002913310 0.001694632 5 6 -0.010092268 0.006131365 0.003585573 6 1 -0.003793363 -0.000733796 -0.002392919 7 6 0.002522592 -0.005160585 -0.003877585 8 1 -0.002810665 -0.001056403 -0.002054438 9 1 -0.006198523 -0.005534003 0.003811972 10 1 -0.004693927 -0.001759357 -0.002517798 11 6 -0.002884141 -0.008743455 -0.004641404 12 1 0.000612119 -0.000721667 0.003864465 13 1 -0.001939266 0.000013556 -0.000255168 14 6 -0.010691229 -0.000223418 -0.003311805 15 1 0.001031085 -0.001285888 -0.001343099 16 1 0.000406403 -0.000398725 0.002679027 17 6 0.007005151 0.007691665 -0.001257585 18 8 0.000071399 -0.001032462 0.000863684 19 6 0.007859450 0.001162574 -0.004921924 20 8 0.000341429 -0.001007424 -0.001613822 21 8 -0.002075750 -0.000137548 0.001413714 22 1 0.012264367 0.001010517 0.000266010 23 1 0.003388216 0.007344601 0.003846514 ------------------------------------------------------------------- Cartesian Forces: Max 0.018281014 RMS 0.005913806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006454536 RMS 0.002170600 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08136 -0.00001 0.00325 0.00540 0.00721 Eigenvalues --- 0.00786 0.00995 0.01019 0.01501 0.01590 Eigenvalues --- 0.01944 0.02060 0.02308 0.02474 0.02901 Eigenvalues --- 0.02939 0.03164 0.03446 0.03541 0.03680 Eigenvalues --- 0.03807 0.03978 0.04084 0.04268 0.04419 Eigenvalues --- 0.04670 0.06149 0.06234 0.06649 0.07080 Eigenvalues --- 0.08061 0.08857 0.09370 0.10053 0.10469 Eigenvalues --- 0.11785 0.12923 0.15171 0.17181 0.21971 Eigenvalues --- 0.22915 0.24868 0.26106 0.29858 0.32059 Eigenvalues --- 0.33252 0.39158 0.39844 0.39976 0.40124 Eigenvalues --- 0.40466 0.40534 0.40781 0.40950 0.41236 Eigenvalues --- 0.41649 0.44405 0.46239 0.58806 0.76491 Eigenvalues --- 0.84324 0.94717 0.96367 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 R9 1 -0.62709 -0.57135 -0.20296 0.14051 0.12083 D54 D12 D68 D38 D53 1 0.11400 0.10666 -0.09833 -0.09721 0.09709 RFO step: Lambda0=2.124177182D-04 Lambda=-1.62277650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.07833602 RMS(Int)= 0.00373871 Iteration 2 RMS(Cart)= 0.00601497 RMS(Int)= 0.00077791 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00077789 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08856 0.00030 0.00000 0.01097 0.01097 4.09953 R2 2.63347 0.00234 0.00000 0.01132 0.01153 2.64500 R3 2.81641 -0.00043 0.00000 -0.00475 -0.00428 2.81213 R4 2.06862 0.00062 0.00000 -0.00320 -0.00320 2.06542 R5 4.45362 -0.00607 0.00000 -0.23479 -0.23522 4.21840 R6 2.60147 0.00241 0.00000 0.01245 0.01304 2.61451 R7 2.07975 0.00085 0.00000 0.00078 0.00078 2.08052 R8 2.82672 -0.00143 0.00000 -0.01064 -0.01173 2.81499 R9 2.62826 0.00081 0.00000 0.00031 0.00030 2.62856 R10 2.08191 0.00077 0.00000 -0.00091 -0.00091 2.08100 R11 2.81998 0.00151 0.00000 -0.00026 0.00059 2.82057 R12 2.82267 -0.00015 0.00000 -0.00023 -0.00068 2.82199 R13 2.06095 0.00110 0.00000 0.00190 0.00190 2.06284 R14 2.07559 0.00037 0.00000 0.00325 0.00325 2.07884 R15 2.67960 -0.00509 0.00000 -0.03718 -0.03658 2.64302 R16 2.07583 0.00046 0.00000 0.00264 0.00264 2.07847 R17 2.12693 0.00095 0.00000 0.00282 0.00282 2.12975 R18 2.10976 0.00072 0.00000 0.00351 0.00351 2.11327 R19 2.88642 -0.00061 0.00000 -0.00229 -0.00271 2.88371 R20 2.12006 0.00078 0.00000 0.00393 0.00393 2.12400 R21 2.12056 0.00071 0.00000 0.00269 0.00269 2.12325 R22 2.66140 0.00005 0.00000 0.00308 0.00337 2.66478 R23 2.30576 -0.00157 0.00000 0.00016 0.00016 2.30592 R24 2.66723 -0.00017 0.00000 -0.00161 -0.00189 2.66534 R25 2.30571 -0.00158 0.00000 -0.00056 -0.00056 2.30515 A1 1.89878 -0.00099 0.00000 -0.01553 -0.01699 1.88180 A2 1.69491 -0.00274 0.00000 -0.03581 -0.03438 1.66053 A3 1.66815 -0.00182 0.00000 -0.03539 -0.03486 1.63329 A4 1.88190 -0.00049 0.00000 -0.00221 -0.00398 1.87792 A5 2.13297 0.00243 0.00000 0.03703 0.03691 2.16989 A6 2.10061 0.00137 0.00000 0.01713 0.01497 2.11558 A7 1.61781 -0.00181 0.00000 0.00933 0.00981 1.62761 A8 1.79667 -0.00207 0.00000 -0.04423 -0.04358 1.75309 A9 1.68160 -0.00212 0.00000 -0.03526 -0.03615 1.64546 A10 2.10460 0.00047 0.00000 0.00524 0.00476 2.10936 A11 2.09793 0.00174 0.00000 0.01543 0.01463 2.11256 A12 1.99816 0.00039 0.00000 0.00903 0.00755 2.00570 A13 1.80573 -0.00129 0.00000 -0.02519 -0.02561 1.78013 A14 1.78832 -0.00161 0.00000 -0.02606 -0.02563 1.76269 A15 1.67967 -0.00412 0.00000 -0.05046 -0.04964 1.63003 A16 2.03578 0.00147 0.00000 0.03286 0.03203 2.06781 A17 2.00374 0.00265 0.00000 0.02842 0.02688 2.03062 A18 2.06627 0.00017 0.00000 0.00048 -0.00277 2.06350 A19 1.72495 0.00082 0.00000 0.05941 0.05919 1.78414 A20 1.85248 0.00072 0.00000 0.00410 0.00558 1.85806 A21 2.20088 0.00121 0.00000 0.01997 0.01977 2.22065 A22 2.09683 -0.00286 0.00000 -0.10213 -0.10279 1.99404 A23 1.48937 -0.00288 0.00000 -0.02499 -0.02524 1.46414 A24 2.05629 0.00118 0.00000 0.01642 0.01278 2.06907 A25 2.12907 -0.00074 0.00000 -0.01570 -0.01563 2.11344 A26 2.04542 0.00182 0.00000 0.01738 0.01725 2.06268 A27 2.10278 -0.00112 0.00000 -0.00293 -0.00292 2.09985 A28 2.06219 -0.00024 0.00000 0.00157 0.00069 2.06288 A29 2.12158 0.00029 0.00000 -0.00825 -0.00812 2.11346 A30 2.09536 -0.00015 0.00000 0.00362 0.00376 2.09912 A31 1.84124 0.00068 0.00000 0.00987 0.00979 1.85103 A32 1.97125 -0.00050 0.00000 -0.01011 -0.01035 1.96089 A33 1.93771 0.00047 0.00000 0.00832 0.00881 1.94652 A34 1.88462 -0.00056 0.00000 -0.00794 -0.00784 1.87678 A35 1.89582 -0.00080 0.00000 0.00129 0.00129 1.89712 A36 1.92899 0.00064 0.00000 -0.00107 -0.00145 1.92754 A37 1.97273 -0.00009 0.00000 0.00384 0.00286 1.97560 A38 1.89943 -0.00021 0.00000 -0.00106 -0.00089 1.89854 A39 1.88648 0.00055 0.00000 0.00832 0.00874 1.89522 A40 1.89334 -0.00020 0.00000 0.00235 0.00302 1.89636 A41 1.93037 0.00043 0.00000 -0.00350 -0.00364 1.92673 A42 1.87911 -0.00052 0.00000 -0.01075 -0.01089 1.86821 A43 1.89317 -0.00039 0.00000 0.00123 0.00188 1.89506 A44 2.34774 0.00141 0.00000 0.00551 0.00517 2.35291 A45 2.04226 -0.00102 0.00000 -0.00671 -0.00705 2.03522 A46 1.87774 0.00163 0.00000 0.00484 0.00479 1.88253 A47 1.90666 -0.00127 0.00000 -0.00393 -0.00461 1.90205 A48 2.34717 0.00191 0.00000 0.00311 0.00345 2.35062 A49 2.02935 -0.00064 0.00000 0.00082 0.00116 2.03052 D1 0.48700 0.00101 0.00000 0.07942 0.07879 0.56579 D2 2.61064 0.00144 0.00000 0.09462 0.09381 2.70445 D3 -1.56193 -0.00013 0.00000 0.07206 0.07093 -1.49100 D4 -1.46098 0.00295 0.00000 0.10089 0.10079 -1.36018 D5 0.66266 0.00338 0.00000 0.11609 0.11581 0.77847 D6 2.77328 0.00181 0.00000 0.09352 0.09293 2.86621 D7 2.70000 0.00245 0.00000 0.09748 0.09717 2.79717 D8 -1.45955 0.00288 0.00000 0.11268 0.11220 -1.34736 D9 0.65106 0.00131 0.00000 0.09011 0.08932 0.74038 D10 0.51300 0.00009 0.00000 -0.06029 -0.06205 0.45095 D11 -1.66911 0.00261 0.00000 0.02427 0.02311 -1.64600 D12 2.09524 -0.00271 0.00000 -0.04478 -0.04566 2.04958 D13 2.33315 -0.00365 0.00000 -0.10844 -0.10933 2.22382 D14 0.15104 -0.00113 0.00000 -0.02388 -0.02417 0.12687 D15 -2.36780 -0.00645 0.00000 -0.09293 -0.09294 -2.46074 D16 -1.40017 0.00185 0.00000 -0.02302 -0.02323 -1.42339 D17 2.70091 0.00437 0.00000 0.06154 0.06194 2.76284 D18 0.18207 -0.00095 0.00000 -0.00752 -0.00683 0.17524 D19 1.83518 -0.00017 0.00000 -0.00372 -0.00415 1.83103 D20 -1.31164 -0.00032 0.00000 0.00200 0.00151 -1.31013 D21 -0.12662 0.00213 0.00000 0.02801 0.02836 -0.09826 D22 3.00975 0.00198 0.00000 0.03372 0.03401 3.04376 D23 -2.68953 -0.00369 0.00000 -0.06371 -0.06364 -2.75316 D24 0.44684 -0.00384 0.00000 -0.05799 -0.05799 0.38885 D25 -1.44863 0.00060 0.00000 0.06118 0.06224 -1.38639 D26 0.55066 0.00082 0.00000 0.06385 0.06229 0.61295 D27 2.63815 -0.00025 0.00000 0.04360 0.04503 2.68318 D28 2.70107 0.00107 0.00000 0.06176 0.06293 2.76401 D29 -1.58282 0.00129 0.00000 0.06444 0.06298 -1.51984 D30 0.50467 0.00022 0.00000 0.04418 0.04572 0.55039 D31 0.65963 0.00182 0.00000 0.07402 0.07419 0.73381 D32 2.65892 0.00204 0.00000 0.07669 0.07424 2.73316 D33 -1.53678 0.00097 0.00000 0.05643 0.05698 -1.47980 D34 -1.91810 0.00234 0.00000 0.04466 0.04387 -1.87422 D35 1.10724 0.00178 0.00000 0.03238 0.03165 1.13889 D36 -0.05490 -0.00115 0.00000 -0.00061 -0.00048 -0.05539 D37 2.97044 -0.00171 0.00000 -0.01289 -0.01271 2.95773 D38 2.63818 0.00565 0.00000 0.07804 0.07825 2.71643 D39 -0.61966 0.00509 0.00000 0.06576 0.06602 -0.55364 D40 -1.35679 -0.00193 0.00000 -0.03397 -0.03312 -1.38991 D41 2.82174 -0.00147 0.00000 -0.03870 -0.03818 2.78356 D42 0.78570 -0.00105 0.00000 -0.02993 -0.02954 0.75616 D43 0.33377 -0.00501 0.00000 -0.04138 -0.04117 0.29260 D44 -1.77088 -0.00455 0.00000 -0.04611 -0.04623 -1.81711 D45 2.47626 -0.00412 0.00000 -0.03734 -0.03759 2.43867 D46 3.05271 0.00139 0.00000 0.03167 0.03235 3.08505 D47 0.94805 0.00184 0.00000 0.02695 0.02729 0.97534 D48 -1.08799 0.00227 0.00000 0.03571 0.03593 -1.05206 D49 -1.12026 0.00013 0.00000 0.02640 0.02639 -1.09386 D50 1.92474 -0.00109 0.00000 -0.00977 -0.00992 1.91482 D51 -3.06828 0.00222 0.00000 0.05888 0.05984 -3.00843 D52 -0.02328 0.00100 0.00000 0.02270 0.02353 0.00025 D53 0.68643 -0.00439 0.00000 -0.03531 -0.03589 0.65054 D54 -2.55176 -0.00561 0.00000 -0.07148 -0.07220 -2.62396 D55 3.01832 0.00125 0.00000 0.02343 0.02248 3.04080 D56 -1.21018 0.00073 0.00000 0.01456 0.01350 -1.19668 D57 0.96778 0.00157 0.00000 0.01194 0.01053 0.97831 D58 1.13392 0.00417 0.00000 0.07075 0.07133 1.20525 D59 -3.09458 0.00365 0.00000 0.06188 0.06235 -3.03223 D60 -0.91662 0.00448 0.00000 0.05926 0.05939 -0.85723 D61 -1.38325 -0.00306 0.00000 -0.03740 -0.03703 -1.42027 D62 0.67144 -0.00358 0.00000 -0.04628 -0.04601 0.62543 D63 2.84940 -0.00275 0.00000 -0.04890 -0.04897 2.80042 D64 -0.12917 -0.00002 0.00000 0.01307 0.01309 -0.11608 D65 3.01115 -0.00029 0.00000 0.01794 0.01764 3.02879 D66 -2.06058 -0.00007 0.00000 -0.01149 -0.01094 -2.07152 D67 1.07975 -0.00035 0.00000 -0.00663 -0.00640 1.07335 D68 2.45046 0.00481 0.00000 0.07734 0.07801 2.52847 D69 -0.69240 0.00454 0.00000 0.08221 0.08256 -0.60984 D70 0.09207 -0.00058 0.00000 -0.02524 -0.02564 0.06643 D71 -2.95443 0.00060 0.00000 0.01105 0.01105 -2.94338 D72 3.11926 -0.00111 0.00000 -0.03825 -0.03867 3.08059 D73 0.07276 0.00007 0.00000 -0.00196 -0.00199 0.07077 D74 0.40432 -0.00075 0.00000 -0.02629 -0.02611 0.37821 D75 2.51243 -0.00121 0.00000 -0.02353 -0.02328 2.48916 D76 -1.71355 -0.00172 0.00000 -0.03718 -0.03677 -1.75032 D77 -1.61266 -0.00137 0.00000 -0.04361 -0.04375 -1.65642 D78 0.49545 -0.00183 0.00000 -0.04084 -0.04093 0.45453 D79 2.55265 -0.00233 0.00000 -0.05450 -0.05442 2.49823 D80 2.60592 -0.00058 0.00000 -0.03409 -0.03416 2.57177 D81 -1.56915 -0.00104 0.00000 -0.03133 -0.03133 -1.60048 D82 0.48805 -0.00154 0.00000 -0.04498 -0.04482 0.44323 D83 0.04322 -0.00202 0.00000 -0.01886 -0.01919 0.02403 D84 -3.09419 -0.00191 0.00000 -0.02347 -0.02371 -3.11790 D85 0.05023 0.00134 0.00000 0.00435 0.00443 0.05467 D86 -3.09035 0.00155 0.00000 0.00047 0.00082 -3.08953 Item Value Threshold Converged? Maximum Force 0.006455 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.359984 0.001800 NO RMS Displacement 0.081209 0.001200 NO Predicted change in Energy=-1.035552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615964 0.072836 0.170904 2 6 0 1.083634 -0.457466 -0.663482 3 6 0 -0.137193 1.596298 0.616445 4 6 0 -1.123867 -0.706731 -0.882282 5 6 0 1.083590 0.783494 -1.275197 6 1 0 1.485996 0.916441 -2.290362 7 6 0 0.418459 1.834894 -0.636205 8 1 0 0.234569 2.779634 -1.168548 9 1 0 -0.769311 2.376939 1.067784 10 1 0 1.439463 -1.351080 -1.199172 11 6 0 0.638829 0.702850 1.526026 12 1 0 1.563621 1.278868 1.814328 13 1 0 0.082182 0.466616 2.466729 14 6 0 1.062966 -0.582206 0.820769 15 1 0 2.092012 -0.863632 1.174567 16 1 0 0.376455 -1.426796 1.099681 17 6 0 -2.614473 1.018444 -0.397686 18 8 0 -2.613336 0.882708 -1.801277 19 6 0 -1.685371 -0.124779 -2.137705 20 8 0 -3.387242 1.837987 0.071537 21 8 0 -1.518676 -0.331377 -3.328303 22 1 0 -0.888117 -1.772369 -0.861145 23 1 0 -1.681721 -0.264012 1.208593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874934 0.000000 3 C 2.169379 2.710457 0.000000 4 C 1.399673 2.232279 2.919529 0.000000 5 C 3.143856 1.383538 2.393590 2.692214 0.000000 6 H 4.048661 2.167085 3.398011 3.380645 1.100075 7 C 2.809831 2.387073 1.390974 2.983150 1.398625 8 H 3.541943 3.384497 2.173635 3.752604 2.171816 9 H 2.613447 3.803227 1.101217 3.665718 3.385538 10 H 3.638719 1.100965 3.803860 2.662004 2.165372 11 C 2.705062 2.517564 1.492581 3.300600 2.837458 12 H 3.776919 3.063460 2.104390 4.293822 3.165596 13 H 2.882633 3.413950 2.178958 3.747955 3.886546 14 C 2.833384 1.489627 2.495598 2.774550 2.501727 15 H 3.953909 2.135468 3.366320 3.820618 3.119501 16 H 2.661063 2.132709 3.104263 2.587979 3.320462 17 C 1.488116 3.990608 2.738484 2.330873 3.808005 18 O 2.353751 4.093682 3.533536 2.364188 3.735487 19 C 2.318091 3.154584 3.597820 1.493332 3.039082 20 O 2.502610 5.079182 3.304263 3.536697 4.786855 21 O 3.523820 3.726820 4.602767 2.505950 3.497138 22 H 2.235994 2.378202 3.754342 1.091609 3.254459 23 H 1.092973 3.345038 2.489370 2.208837 3.861791 6 7 8 9 10 6 H 0.000000 7 C 2.172425 0.000000 8 H 2.509188 1.099881 0.000000 9 H 4.300768 2.146669 2.484173 0.000000 10 H 2.516847 3.392612 4.302965 4.890388 0.000000 11 C 3.915116 2.450577 3.425958 2.235043 3.505189 12 H 4.121391 2.761462 3.593916 2.684336 4.001653 13 H 4.980256 3.407853 4.311440 2.516231 4.311039 14 C 3.479085 2.894915 3.993193 3.489240 2.193873 15 H 3.942290 3.655368 4.713138 4.324334 2.509594 16 H 4.267814 3.695090 4.781114 3.972681 2.533859 17 C 4.517353 3.149946 3.437014 2.719878 4.763552 18 O 4.128543 3.384647 3.479833 3.723529 4.666639 19 C 3.341409 3.243597 3.614008 4.168083 3.485577 20 O 5.493293 3.870952 3.942337 2.852462 5.923000 21 O 3.415030 3.961391 4.173344 5.217481 3.784651 22 H 3.861189 3.843187 4.698474 4.577296 2.389430 23 H 4.865243 3.495632 4.311235 2.797667 4.089113 11 12 13 14 15 11 C 0.000000 12 H 1.127013 0.000000 13 H 1.118295 1.811089 0.000000 14 C 1.525991 2.168275 2.184296 0.000000 15 H 2.165440 2.297563 2.734713 1.123971 0.000000 16 H 2.187693 3.039853 2.353811 1.123575 1.807180 17 C 3.792656 4.734692 3.972573 4.191691 5.307089 18 O 4.656165 5.538639 5.065059 4.747241 5.834865 19 C 4.416990 5.305162 4.967374 4.063885 5.077959 20 O 4.428693 5.278351 4.433340 5.120843 6.207869 21 O 5.411928 6.208068 6.064811 4.893116 5.796224 22 H 3.762560 4.741227 4.126655 2.837613 3.721707 23 H 2.533878 3.644124 2.286498 2.790154 3.821225 16 17 18 19 20 16 H 0.000000 17 C 4.143303 0.000000 18 O 4.763215 1.410139 0.000000 19 C 4.053028 2.279881 1.410438 0.000000 20 O 5.087367 1.220243 2.240295 3.410215 0.000000 21 O 4.939485 3.407536 2.236983 1.219833 4.444839 22 H 2.358687 3.314172 3.302978 2.231540 4.488896 23 H 2.366435 2.257178 3.352938 3.349196 2.936000 21 22 23 21 O 0.000000 22 H 2.925907 0.000000 23 H 4.540325 2.681187 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 -0.281104 -0.709069 -0.920574 2 6 0 1.623246 1.312166 -0.176728 3 6 0 1.072584 -1.191137 0.704647 4 6 0 -0.343211 0.685168 -1.027014 5 6 0 1.195449 1.161093 1.130309 6 1 0 0.996717 2.035432 1.767650 7 6 0 0.870994 -0.124752 1.574700 8 1 0 0.354486 -0.265426 2.535517 9 1 0 0.702243 -2.185730 0.998437 10 1 0 1.724991 2.312326 -0.625562 11 6 0 2.283845 -1.117152 -0.164358 12 1 0 3.168589 -1.238702 0.523109 13 1 0 2.321912 -1.947540 -0.912416 14 6 0 2.389709 0.235154 -0.863436 15 1 0 3.472514 0.533336 -0.907381 16 1 0 2.026341 0.157268 -1.923775 17 6 0 -1.508274 -1.161170 -0.210540 18 8 0 -2.226399 -0.024212 0.213861 19 6 0 -1.525045 1.118611 -0.223623 20 8 0 -1.992152 -2.247187 0.064092 21 8 0 -1.985426 2.197394 0.111444 22 1 0 -0.038285 1.296849 -1.878176 23 1 0 0.233149 -1.359261 -1.632882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549426 0.8284078 0.6350531 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4792618811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.014803 0.009606 -0.004330 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.438507995094E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9991 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 -0.009045052 -0.004759265 -0.000276805 2 6 0.007059866 -0.000108646 -0.000686942 3 6 0.008407956 0.008233501 0.003259663 4 6 -0.005078202 -0.003261196 -0.000247702 5 6 0.001961203 -0.001842313 -0.003449790 6 1 -0.002081644 -0.000686431 -0.001375725 7 6 -0.003697108 0.004864114 0.000754833 8 1 -0.001363863 -0.000366094 -0.000870115 9 1 -0.003120682 -0.003290047 0.002487601 10 1 -0.001236359 -0.000231587 -0.002032994 11 6 0.000400438 -0.003430069 -0.003130952 12 1 -0.000172619 -0.000942824 0.002526328 13 1 -0.001217037 0.000140623 -0.000506779 14 6 -0.003176282 -0.000052640 0.002476675 15 1 0.000369797 -0.000388349 -0.000849360 16 1 0.001037028 -0.000303108 0.002227990 17 6 0.004596735 0.003082299 -0.001642870 18 8 0.000581993 -0.000326124 0.000028267 19 6 0.002601154 0.000993299 -0.001009975 20 8 0.000069075 -0.000503067 -0.000768215 21 8 -0.001387855 -0.000329213 0.000415555 22 1 0.004209493 -0.000169455 0.001177938 23 1 0.000281963 0.003676589 0.001493371 ------------------------------------------------------------------- Cartesian Forces: Max 0.009045052 RMS 0.002884576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005687977 RMS 0.001184609 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07962 -0.00221 0.00288 0.00469 0.00728 Eigenvalues --- 0.00922 0.01018 0.01286 0.01513 0.01601 Eigenvalues --- 0.01942 0.02050 0.02394 0.02467 0.02866 Eigenvalues --- 0.03011 0.03135 0.03441 0.03507 0.03617 Eigenvalues --- 0.03799 0.04029 0.04115 0.04264 0.04447 Eigenvalues --- 0.04630 0.06158 0.06239 0.06642 0.07076 Eigenvalues --- 0.08036 0.08789 0.09372 0.10009 0.10400 Eigenvalues --- 0.11757 0.12852 0.15162 0.17049 0.21952 Eigenvalues --- 0.22836 0.24892 0.26273 0.29849 0.32045 Eigenvalues --- 0.33225 0.39110 0.39843 0.39974 0.40122 Eigenvalues --- 0.40471 0.40532 0.40779 0.40948 0.41232 Eigenvalues --- 0.41629 0.44403 0.46189 0.58749 0.76402 Eigenvalues --- 0.84145 0.94715 0.96360 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.63658 0.53700 0.19722 -0.15302 -0.12487 R9 D12 D68 D38 D53 1 -0.11932 -0.11249 0.11197 0.10658 -0.10259 RFO step: Lambda0=5.134419178D-04 Lambda=-9.28659933D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.13606615 RMS(Int)= 0.00626534 Iteration 2 RMS(Cart)= 0.00887891 RMS(Int)= 0.00199100 Iteration 3 RMS(Cart)= 0.00003159 RMS(Int)= 0.00199089 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00199089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09953 0.00220 0.00000 -0.10354 -0.10517 3.99437 R2 2.64500 0.00184 0.00000 0.01774 0.01766 2.66266 R3 2.81213 -0.00059 0.00000 -0.00718 -0.00699 2.80514 R4 2.06542 0.00027 0.00000 0.00018 0.00018 2.06560 R5 4.21840 0.00112 0.00000 -0.06139 -0.06030 4.15810 R6 2.61451 0.00219 0.00000 0.01899 0.02098 2.63549 R7 2.08052 0.00078 0.00000 0.00193 0.00193 2.08246 R8 2.81499 0.00394 0.00000 0.00821 0.00717 2.82216 R9 2.62856 0.00194 0.00000 0.01458 0.01273 2.64129 R10 2.08100 0.00048 0.00000 0.00104 0.00104 2.08204 R11 2.82057 0.00183 0.00000 0.00068 0.00149 2.82206 R12 2.82199 -0.00008 0.00000 -0.00078 -0.00146 2.82053 R13 2.06284 0.00110 0.00000 0.00499 0.00499 2.06783 R14 2.07884 0.00043 0.00000 0.00111 0.00111 2.07995 R15 2.64302 0.00569 0.00000 -0.00055 -0.00040 2.64262 R16 2.07847 0.00033 0.00000 0.00063 0.00063 2.07911 R17 2.12975 0.00002 0.00000 -0.00031 -0.00031 2.12944 R18 2.11327 0.00015 0.00000 0.00284 0.00284 2.11611 R19 2.88371 0.00044 0.00000 -0.01028 -0.01019 2.87351 R20 2.12400 0.00017 0.00000 0.00147 0.00147 2.12547 R21 2.12325 0.00015 0.00000 0.00027 0.00027 2.12352 R22 2.66478 0.00010 0.00000 0.00023 0.00109 2.66587 R23 2.30592 -0.00068 0.00000 -0.00011 -0.00011 2.30581 R24 2.66534 -0.00051 0.00000 -0.00343 -0.00311 2.66223 R25 2.30515 -0.00054 0.00000 -0.00003 -0.00003 2.30512 A1 1.88180 0.00029 0.00000 0.02621 0.01931 1.90111 A2 1.66053 -0.00139 0.00000 -0.01880 -0.01362 1.64691 A3 1.63329 -0.00109 0.00000 -0.03937 -0.03893 1.59436 A4 1.87792 -0.00028 0.00000 0.00164 0.00054 1.87847 A5 2.16989 0.00052 0.00000 0.01130 0.01335 2.18324 A6 2.11558 0.00091 0.00000 0.00462 0.00374 2.11932 A7 1.62761 -0.00092 0.00000 -0.06737 -0.06812 1.55949 A8 1.75309 -0.00040 0.00000 -0.00561 -0.00417 1.74892 A9 1.64546 -0.00056 0.00000 0.05344 0.05081 1.69627 A10 2.10936 -0.00051 0.00000 -0.00818 -0.00998 2.09938 A11 2.11256 0.00052 0.00000 0.00348 0.00500 2.11756 A12 2.00570 0.00067 0.00000 0.01290 0.01313 2.01883 A13 1.78013 -0.00135 0.00000 -0.09890 -0.10351 1.67662 A14 1.76269 -0.00117 0.00000 -0.05448 -0.05198 1.71070 A15 1.63003 -0.00036 0.00000 0.11477 0.11410 1.74413 A16 2.06781 0.00042 0.00000 0.01220 0.00771 2.07552 A17 2.03062 0.00108 0.00000 0.01570 0.01924 2.04986 A18 2.06350 0.00000 0.00000 -0.00589 -0.00542 2.05809 A19 1.78414 0.00082 0.00000 0.04603 0.03984 1.82398 A20 1.85806 0.00004 0.00000 -0.00477 -0.00322 1.85485 A21 2.22065 -0.00004 0.00000 -0.00035 -0.00449 2.21616 A22 1.99404 -0.00177 0.00000 -0.14477 -0.14443 1.84961 A23 1.46414 -0.00050 0.00000 0.08290 0.08685 1.55098 A24 2.06907 0.00073 0.00000 0.00548 0.00794 2.07702 A25 2.11344 0.00012 0.00000 -0.00823 -0.00839 2.10505 A26 2.06268 -0.00070 0.00000 0.00485 0.00499 2.06767 A27 2.09985 0.00052 0.00000 0.00170 0.00140 2.10125 A28 2.06288 -0.00018 0.00000 -0.00495 -0.00839 2.05449 A29 2.11346 0.00007 0.00000 -0.00214 -0.00035 2.11311 A30 2.09912 0.00003 0.00000 0.00584 0.00722 2.10634 A31 1.85103 0.00034 0.00000 0.00921 0.00887 1.85990 A32 1.96089 -0.00057 0.00000 -0.01498 -0.01391 1.94699 A33 1.94652 0.00089 0.00000 0.01152 0.01009 1.95662 A34 1.87678 -0.00030 0.00000 -0.00982 -0.00999 1.86679 A35 1.89712 -0.00017 0.00000 0.00576 0.00729 1.90441 A36 1.92754 -0.00020 0.00000 -0.00141 -0.00221 1.92533 A37 1.97560 0.00031 0.00000 0.00438 0.00271 1.97831 A38 1.89854 -0.00024 0.00000 -0.00585 -0.00482 1.89371 A39 1.89522 0.00068 0.00000 0.01319 0.01319 1.90841 A40 1.89636 0.00040 0.00000 0.00759 0.00863 1.90499 A41 1.92673 -0.00077 0.00000 -0.00635 -0.00645 1.92028 A42 1.86821 -0.00043 0.00000 -0.01418 -0.01440 1.85381 A43 1.89506 -0.00006 0.00000 0.00088 0.00091 1.89597 A44 2.35291 0.00069 0.00000 0.00625 0.00623 2.35914 A45 2.03522 -0.00063 0.00000 -0.00712 -0.00715 2.02807 A46 1.88253 0.00074 0.00000 0.00249 0.00283 1.88536 A47 1.90205 -0.00032 0.00000 0.00361 0.00244 1.90449 A48 2.35062 0.00085 0.00000 0.00350 0.00407 2.35469 A49 2.03052 -0.00052 0.00000 -0.00712 -0.00654 2.02398 D1 0.56579 0.00218 0.00000 0.21861 0.21399 0.77978 D2 2.70445 0.00170 0.00000 0.17519 0.17672 2.88117 D3 -1.49100 0.00140 0.00000 0.18888 0.18882 -1.30217 D4 -1.36018 0.00293 0.00000 0.21828 0.21456 -1.14562 D5 0.77847 0.00246 0.00000 0.17485 0.17729 0.95577 D6 2.86621 0.00215 0.00000 0.18855 0.18939 3.05561 D7 2.79717 0.00235 0.00000 0.22173 0.21702 3.01419 D8 -1.34736 0.00188 0.00000 0.17830 0.17975 -1.16760 D9 0.74038 0.00157 0.00000 0.19200 0.19185 0.93223 D10 0.45095 -0.00094 0.00000 -0.15915 -0.16455 0.28641 D11 -1.64600 0.00065 0.00000 -0.01580 -0.01922 -1.66521 D12 2.04958 -0.00097 0.00000 -0.01799 -0.02237 2.02721 D13 2.22382 -0.00250 0.00000 -0.16935 -0.17209 2.05173 D14 0.12687 -0.00091 0.00000 -0.02600 -0.02676 0.10011 D15 -2.46074 -0.00252 0.00000 -0.02819 -0.02991 -2.49065 D16 -1.42339 -0.00002 0.00000 -0.13440 -0.13577 -1.55916 D17 2.76284 0.00157 0.00000 0.00895 0.00956 2.77241 D18 0.17524 -0.00005 0.00000 0.00677 0.00641 0.18164 D19 1.83103 0.00076 0.00000 0.03768 0.03325 1.86429 D20 -1.31013 0.00036 0.00000 0.04105 0.03749 -1.27264 D21 -0.09826 0.00103 0.00000 0.01626 0.01754 -0.08072 D22 3.04376 0.00062 0.00000 0.01963 0.02177 3.06553 D23 -2.75316 -0.00123 0.00000 -0.01975 -0.02058 -2.77374 D24 0.38885 -0.00164 0.00000 -0.01638 -0.01634 0.37251 D25 -1.38639 0.00002 0.00000 0.11119 0.11273 -1.27367 D26 0.61295 -0.00022 0.00000 0.06862 0.06876 0.68171 D27 2.68318 0.00014 0.00000 0.09445 0.09152 2.77470 D28 2.76401 0.00085 0.00000 0.13776 0.13905 2.90306 D29 -1.51984 0.00061 0.00000 0.09519 0.09509 -1.42475 D30 0.55039 0.00097 0.00000 0.12102 0.11784 0.66823 D31 0.73381 0.00037 0.00000 0.11246 0.11328 0.84709 D32 2.73316 0.00012 0.00000 0.06989 0.06931 2.80247 D33 -1.47980 0.00048 0.00000 0.09572 0.09207 -1.38773 D34 -1.87422 0.00120 0.00000 0.06484 0.06246 -1.81177 D35 1.13889 0.00070 0.00000 0.05012 0.04607 1.18497 D36 -0.05539 0.00004 0.00000 0.01399 0.01435 -0.04104 D37 2.95773 -0.00046 0.00000 -0.00073 -0.00204 2.95569 D38 2.71643 0.00236 0.00000 0.04293 0.04410 2.76054 D39 -0.55364 0.00186 0.00000 0.02821 0.02772 -0.52592 D40 -1.38991 0.00043 0.00000 0.05507 0.05757 -1.33235 D41 2.78356 -0.00012 0.00000 0.04670 0.04824 2.83181 D42 0.75616 0.00015 0.00000 0.05952 0.06084 0.81700 D43 0.29260 -0.00093 0.00000 0.00917 0.00933 0.30193 D44 -1.81711 -0.00147 0.00000 0.00080 0.00001 -1.81710 D45 2.43867 -0.00120 0.00000 0.01362 0.01261 2.45128 D46 3.08505 0.00103 0.00000 0.03240 0.03324 3.11830 D47 0.97534 0.00048 0.00000 0.02402 0.02392 0.99926 D48 -1.05206 0.00075 0.00000 0.03684 0.03652 -1.01554 D49 -1.09386 -0.00066 0.00000 -0.09150 -0.08692 -1.18078 D50 1.91482 -0.00133 0.00000 -0.10176 -0.09877 1.81605 D51 -3.00843 0.00146 0.00000 0.03395 0.03617 -2.97226 D52 0.00025 0.00079 0.00000 0.02369 0.02432 0.02457 D53 0.65054 -0.00148 0.00000 -0.00747 -0.00722 0.64332 D54 -2.62396 -0.00216 0.00000 -0.01773 -0.01907 -2.64303 D55 3.04080 0.00043 0.00000 0.00999 0.00727 3.04807 D56 -1.19668 -0.00003 0.00000 -0.00425 -0.00681 -1.20349 D57 0.97831 -0.00005 0.00000 -0.00866 -0.01262 0.96569 D58 1.20525 0.00194 0.00000 0.05824 0.05862 1.26387 D59 -3.03223 0.00148 0.00000 0.04400 0.04454 -2.98768 D60 -0.85723 0.00146 0.00000 0.03959 0.03873 -0.81850 D61 -1.42027 -0.00112 0.00000 0.01140 0.01173 -1.40854 D62 0.62543 -0.00158 0.00000 -0.00284 -0.00234 0.62309 D63 2.80042 -0.00160 0.00000 -0.00725 -0.00816 2.79227 D64 -0.11608 0.00055 0.00000 0.02767 0.02778 -0.08830 D65 3.02879 0.00039 0.00000 0.03352 0.03359 3.06238 D66 -2.07152 0.00043 0.00000 0.04760 0.04950 -2.02202 D67 1.07335 0.00027 0.00000 0.05345 0.05531 1.12867 D68 2.52847 0.00174 0.00000 0.02783 0.02634 2.55481 D69 -0.60984 0.00158 0.00000 0.03367 0.03215 -0.57769 D70 0.06643 -0.00031 0.00000 -0.02703 -0.02652 0.03991 D71 -2.94338 0.00036 0.00000 -0.01623 -0.01413 -2.95751 D72 3.08059 -0.00083 0.00000 -0.04240 -0.04362 3.03697 D73 0.07077 -0.00017 0.00000 -0.03160 -0.03122 0.03955 D74 0.37821 -0.00047 0.00000 -0.04191 -0.04299 0.33522 D75 2.48916 -0.00029 0.00000 -0.04115 -0.04124 2.44791 D76 -1.75032 -0.00101 0.00000 -0.05743 -0.05726 -1.80758 D77 -1.65642 -0.00129 0.00000 -0.06329 -0.06442 -1.72084 D78 0.45453 -0.00111 0.00000 -0.06252 -0.06267 0.39186 D79 2.49823 -0.00183 0.00000 -0.07880 -0.07868 2.41955 D80 2.57177 -0.00070 0.00000 -0.05400 -0.05537 2.51640 D81 -1.60048 -0.00052 0.00000 -0.05324 -0.05362 -1.65409 D82 0.44323 -0.00124 0.00000 -0.06952 -0.06963 0.37360 D83 0.02403 -0.00064 0.00000 0.00135 0.00025 0.02428 D84 -3.11790 -0.00031 0.00000 -0.00132 -0.00308 -3.12098 D85 0.05467 0.00011 0.00000 -0.01688 -0.01643 0.03824 D86 -3.08953 0.00024 0.00000 -0.02150 -0.02098 -3.11051 Item Value Threshold Converged? Maximum Force 0.005688 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.598568 0.001800 NO RMS Displacement 0.138432 0.001200 NO Predicted change in Energy=-7.427161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666285 0.137982 0.165067 2 6 0 1.037636 -0.456937 -0.680546 3 6 0 -0.173147 1.527699 0.719207 4 6 0 -1.141613 -0.731258 -0.811905 5 6 0 0.901272 0.790911 -1.288249 6 1 0 1.169248 0.931195 -2.346532 7 6 0 0.255677 1.809887 -0.580823 8 1 0 -0.025857 2.748850 -1.080383 9 1 0 -0.822291 2.253034 1.235338 10 1 0 1.379436 -1.325780 -1.265919 11 6 0 0.698032 0.649725 1.556084 12 1 0 1.600311 1.264450 1.835005 13 1 0 0.192331 0.359452 2.512096 14 6 0 1.153681 -0.589864 0.802414 15 1 0 2.227838 -0.803378 1.058657 16 1 0 0.565919 -1.485000 1.143014 17 6 0 -2.504417 1.145029 -0.532704 18 8 0 -2.391333 0.939595 -1.923792 19 6 0 -1.547505 -0.168856 -2.133529 20 8 0 -3.226405 2.063558 -0.180729 21 8 0 -1.321803 -0.455575 -3.297489 22 1 0 -0.989431 -1.810873 -0.718862 23 1 0 -1.844791 -0.126286 1.210577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.894854 0.000000 3 C 2.113728 2.713684 0.000000 4 C 1.409018 2.200372 2.895707 0.000000 5 C 3.021720 1.394640 2.393139 2.591772 0.000000 6 H 3.870085 2.172496 3.399499 3.234024 1.100660 7 C 2.654347 2.399978 1.397712 2.909165 1.398412 8 H 3.325475 3.401170 2.179778 3.664444 2.176305 9 H 2.516198 3.804455 1.101767 3.633066 3.387767 10 H 3.669706 1.101988 3.807044 2.629691 2.170143 11 C 2.790485 2.518441 1.493370 3.301331 2.855078 12 H 3.837744 3.099640 2.111743 4.301992 3.235368 13 H 3.002007 3.402057 2.170904 3.744066 3.889906 14 C 2.981305 1.493421 2.500294 2.809696 2.518158 15 H 4.104736 2.135750 3.363610 3.854530 3.132012 16 H 2.928001 2.145881 3.130845 2.702869 3.347129 17 C 1.484417 3.890282 2.673675 2.335732 3.506418 18 O 2.351938 3.905610 3.500237 2.364286 3.356676 19 C 2.322025 2.979447 3.592390 1.492560 2.762637 20 O 2.502277 4.978429 3.227912 3.543407 4.459142 21 O 3.529911 3.523542 4.624569 2.507309 3.245433 22 H 2.244437 2.437953 3.725645 1.094250 3.266227 23 H 1.093066 3.463245 2.402395 2.225058 3.824427 6 7 8 9 10 6 H 0.000000 7 C 2.173577 0.000000 8 H 2.516998 1.100215 0.000000 9 H 4.306190 2.157970 2.498541 0.000000 10 H 2.511143 3.400676 4.314149 4.889969 0.000000 11 C 3.941025 2.471442 3.446926 2.232680 3.511501 12 H 4.216885 2.818114 3.653403 2.684381 4.046456 13 H 4.988739 3.416712 4.320039 2.499044 4.303791 14 C 3.497102 2.911796 4.010392 3.489119 2.206930 15 H 3.965434 3.661484 4.719423 4.321591 2.529100 16 H 4.287066 3.731507 4.818629 3.988552 2.547572 17 C 4.102622 2.839448 3.002574 2.680148 4.661203 18 O 3.585598 3.093159 3.095193 3.763923 4.447856 19 C 2.938746 3.094800 3.455074 4.211977 3.264691 20 O 5.029384 3.514160 3.394482 2.796589 5.820569 21 O 3.005459 3.873117 4.106504 5.304017 3.490162 22 H 3.850732 3.831351 4.674425 4.512446 2.479137 23 H 4.780766 3.371920 4.101637 2.589842 4.238804 11 12 13 14 15 11 C 0.000000 12 H 1.126850 0.000000 13 H 1.119799 1.805515 0.000000 14 C 1.520597 2.168917 2.179084 0.000000 15 H 2.167775 2.296174 2.758250 1.124750 0.000000 16 H 2.178333 3.017995 2.327220 1.123718 1.798249 17 C 3.855391 4.740158 4.142509 4.263106 5.359380 18 O 4.662375 5.492478 5.166138 4.726369 5.767989 19 C 4.396107 5.264254 4.988784 4.011659 4.984564 20 O 4.518479 5.291403 4.673653 5.214630 6.285233 21 O 5.372020 6.151401 6.058724 4.791164 5.630003 22 H 3.751994 4.763047 4.067672 2.897943 3.811226 23 H 2.680955 3.767331 2.465716 3.061427 4.131324 16 17 18 19 20 16 H 0.000000 17 C 4.376305 0.000000 18 O 4.901970 1.410715 0.000000 19 C 4.115159 2.281363 1.408794 0.000000 20 O 5.359690 1.220183 2.235823 3.408196 0.000000 21 O 4.933689 3.406544 2.231017 1.219817 4.437086 22 H 2.447834 3.326739 3.313950 2.238068 4.506091 23 H 2.768067 2.256187 3.355456 3.357564 2.939388 21 22 23 21 O 0.000000 22 H 2.931999 0.000000 23 H 4.550232 2.700410 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 -0.249269 -0.708346 -1.000900 2 6 0 1.500154 1.359760 0.020196 3 6 0 1.102846 -1.277591 0.520807 4 6 0 -0.292210 0.698255 -1.071353 5 6 0 0.883416 1.001041 1.218518 6 1 0 0.463571 1.769909 1.884871 7 6 0 0.653640 -0.355236 1.470057 8 1 0 0.021264 -0.670595 2.313338 9 1 0 0.794442 -2.331189 0.614123 10 1 0 1.538983 2.416386 -0.290306 11 6 0 2.397971 -0.986056 -0.163162 12 1 0 3.209887 -1.160169 0.598591 13 1 0 2.585630 -1.695933 -1.008626 14 6 0 2.475252 0.451201 -0.653607 15 1 0 3.513127 0.846435 -0.475653 16 1 0 2.311721 0.487916 -1.764755 17 6 0 -1.452439 -1.158120 -0.256871 18 8 0 -2.148633 -0.020964 0.203896 19 6 0 -1.458271 1.123188 -0.242216 20 8 0 -1.938756 -2.240042 0.029116 21 8 0 -1.921545 2.196333 0.106623 22 1 0 0.016220 1.324788 -1.913797 23 1 0 0.250088 -1.358750 -1.723680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790269 0.8671809 0.6519558 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9042167465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999087 -0.033898 0.023077 -0.011970 Ang= -4.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.466337104810E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9990 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 -0.000467957 -0.002148302 0.007259709 2 6 -0.005020722 0.001954324 -0.000536209 3 6 0.002071597 0.003270402 -0.000214713 4 6 0.002114097 -0.003890672 -0.000667331 5 6 0.003701253 0.003131922 0.002244539 6 1 -0.000912777 -0.000415522 -0.000312291 7 6 0.006214434 0.000137203 -0.001962306 8 1 -0.000699830 -0.000680605 -0.000368719 9 1 -0.000016530 -0.000624615 0.002632782 10 1 -0.000740115 0.000336557 -0.000370994 11 6 -0.002793592 -0.000171710 -0.002284218 12 1 -0.000129887 -0.000499848 0.001147686 13 1 -0.001378424 -0.000248538 -0.000735085 14 6 -0.001638230 -0.001775516 -0.002642507 15 1 0.000367561 0.000538802 -0.000829469 16 1 -0.000466461 0.000113538 -0.000366443 17 6 0.000275862 -0.000094836 -0.004352248 18 8 -0.000341144 0.000725293 0.000492012 19 6 -0.000906817 -0.001228024 0.000860360 20 8 -0.000758872 0.000785489 0.000632741 21 8 -0.000018177 -0.001170389 -0.001789539 22 1 0.002882085 0.002004344 0.001911296 23 1 -0.001337351 -0.000049296 0.000250947 ------------------------------------------------------------------- Cartesian Forces: Max 0.007259709 RMS 0.002020542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005715771 RMS 0.001423816 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07956 -0.00287 0.00284 0.00587 0.00729 Eigenvalues --- 0.00974 0.01018 0.01493 0.01578 0.01832 Eigenvalues --- 0.01934 0.02316 0.02413 0.02728 0.02965 Eigenvalues --- 0.03063 0.03258 0.03486 0.03554 0.03701 Eigenvalues --- 0.03828 0.04010 0.04116 0.04263 0.04504 Eigenvalues --- 0.04666 0.06140 0.06210 0.06634 0.07067 Eigenvalues --- 0.08032 0.08758 0.09355 0.09959 0.10361 Eigenvalues --- 0.11748 0.12789 0.15175 0.16956 0.21950 Eigenvalues --- 0.22874 0.24816 0.26283 0.29860 0.32041 Eigenvalues --- 0.33172 0.39117 0.39842 0.39973 0.40128 Eigenvalues --- 0.40478 0.40529 0.40785 0.40949 0.41211 Eigenvalues --- 0.41622 0.44390 0.46203 0.58628 0.76150 Eigenvalues --- 0.83691 0.94714 0.96374 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 -0.63614 -0.54196 -0.19923 0.15074 0.12401 D68 R9 D38 D12 D53 1 -0.11506 0.11476 -0.10483 0.10259 0.10206 RFO step: Lambda0=5.187501123D-08 Lambda=-1.04741835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.12591907 RMS(Int)= 0.00555220 Iteration 2 RMS(Cart)= 0.00863858 RMS(Int)= 0.00181218 Iteration 3 RMS(Cart)= 0.00002836 RMS(Int)= 0.00181208 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00181208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99437 0.00262 0.00000 0.07611 0.07693 4.07130 R2 2.66266 0.00275 0.00000 0.00017 -0.00022 2.66244 R3 2.80514 0.00265 0.00000 0.01067 0.01097 2.81611 R4 2.06560 0.00047 0.00000 0.00235 0.00235 2.06795 R5 4.15810 -0.00332 0.00000 -0.08773 -0.08872 4.06938 R6 2.63549 0.00064 0.00000 0.00341 0.00369 2.63917 R7 2.08246 -0.00030 0.00000 0.00239 0.00239 2.08484 R8 2.82216 -0.00342 0.00000 -0.00144 -0.00316 2.81899 R9 2.64129 0.00348 0.00000 0.00223 0.00252 2.64381 R10 2.08204 0.00083 0.00000 0.00175 0.00175 2.08379 R11 2.82206 -0.00366 0.00000 0.00029 0.00161 2.82367 R12 2.82053 0.00045 0.00000 -0.00495 -0.00553 2.81500 R13 2.06783 -0.00141 0.00000 0.00078 0.00078 2.06861 R14 2.07995 0.00003 0.00000 -0.00017 -0.00017 2.07978 R15 2.64262 -0.00104 0.00000 0.00150 0.00212 2.64474 R16 2.07911 -0.00023 0.00000 -0.00055 -0.00055 2.07856 R17 2.12944 -0.00009 0.00000 -0.00094 -0.00094 2.12850 R18 2.11611 0.00006 0.00000 0.00122 0.00122 2.11733 R19 2.87351 -0.00045 0.00000 0.00701 0.00643 2.87994 R20 2.12547 0.00006 0.00000 0.00060 0.00060 2.12607 R21 2.12352 0.00004 0.00000 -0.00131 -0.00131 2.12220 R22 2.66587 -0.00075 0.00000 0.00060 0.00127 2.66713 R23 2.30581 0.00122 0.00000 0.00081 0.00081 2.30662 R24 2.66223 0.00022 0.00000 0.00121 0.00134 2.66357 R25 2.30512 0.00198 0.00000 0.00143 0.00143 2.30655 A1 1.90111 -0.00095 0.00000 -0.00248 -0.00848 1.89263 A2 1.64691 0.00174 0.00000 0.08454 0.08866 1.73557 A3 1.59436 -0.00038 0.00000 -0.04902 -0.04748 1.54688 A4 1.87847 -0.00161 0.00000 -0.01313 -0.01426 1.86420 A5 2.18324 0.00120 0.00000 0.01165 0.01239 2.19562 A6 2.11932 0.00029 0.00000 -0.00960 -0.00914 2.11017 A7 1.55949 0.00572 0.00000 0.15468 0.15361 1.71311 A8 1.74892 -0.00102 0.00000 -0.02826 -0.02842 1.72050 A9 1.69627 -0.00468 0.00000 -0.12130 -0.12536 1.57090 A10 2.09938 0.00005 0.00000 0.00572 0.00488 2.10426 A11 2.11756 -0.00014 0.00000 0.00707 0.01176 2.12932 A12 2.01883 0.00002 0.00000 -0.01557 -0.01916 1.99967 A13 1.67662 0.00436 0.00000 0.07134 0.06905 1.74567 A14 1.71070 0.00043 0.00000 -0.00534 -0.00587 1.70484 A15 1.74413 -0.00521 0.00000 -0.10053 -0.10175 1.64238 A16 2.07552 0.00109 0.00000 0.02635 0.02613 2.10166 A17 2.04986 -0.00065 0.00000 0.01115 0.01383 2.06369 A18 2.05809 -0.00024 0.00000 -0.02094 -0.02387 2.03422 A19 1.82398 0.00044 0.00000 0.03655 0.03105 1.85503 A20 1.85485 0.00010 0.00000 0.01619 0.01757 1.87241 A21 2.21616 0.00031 0.00000 -0.01464 -0.01466 2.20151 A22 1.84961 0.00061 0.00000 -0.04874 -0.04737 1.80224 A23 1.55098 -0.00113 0.00000 0.01022 0.01345 1.56443 A24 2.07702 -0.00030 0.00000 -0.00433 -0.00518 2.07183 A25 2.10505 -0.00003 0.00000 -0.00087 0.00023 2.10528 A26 2.06767 -0.00031 0.00000 -0.00574 -0.00798 2.05969 A27 2.10125 0.00023 0.00000 0.00352 0.00424 2.10549 A28 2.05449 -0.00005 0.00000 0.00353 0.00134 2.05583 A29 2.11311 0.00020 0.00000 -0.00386 -0.00307 2.11004 A30 2.10634 -0.00030 0.00000 -0.00363 -0.00285 2.10349 A31 1.85990 0.00043 0.00000 0.00811 0.00839 1.86829 A32 1.94699 -0.00082 0.00000 -0.01070 -0.01016 1.93683 A33 1.95662 0.00038 0.00000 0.00653 0.00518 1.96180 A34 1.86679 0.00011 0.00000 -0.00268 -0.00287 1.86393 A35 1.90441 -0.00082 0.00000 -0.00004 0.00146 1.90587 A36 1.92533 0.00067 0.00000 -0.00113 -0.00187 1.92346 A37 1.97831 0.00099 0.00000 -0.00072 -0.00344 1.97487 A38 1.89371 -0.00039 0.00000 0.00005 0.00085 1.89456 A39 1.90841 -0.00088 0.00000 -0.00081 0.00005 1.90846 A40 1.90499 -0.00066 0.00000 -0.00518 -0.00311 1.90188 A41 1.92028 0.00036 0.00000 0.00396 0.00351 1.92379 A42 1.85381 0.00055 0.00000 0.00288 0.00246 1.85627 A43 1.89597 0.00096 0.00000 0.00448 0.00459 1.90056 A44 2.35914 -0.00081 0.00000 -0.00724 -0.00733 2.35181 A45 2.02807 -0.00015 0.00000 0.00280 0.00272 2.03079 A46 1.88536 -0.00003 0.00000 0.00240 0.00249 1.88784 A47 1.90449 0.00064 0.00000 -0.00635 -0.00742 1.89707 A48 2.35469 -0.00072 0.00000 -0.00011 0.00037 2.35506 A49 2.02398 0.00009 0.00000 0.00638 0.00691 2.03089 D1 0.77978 -0.00176 0.00000 0.09448 0.09248 0.87226 D2 2.88117 0.00044 0.00000 0.13663 0.13540 3.01658 D3 -1.30217 -0.00107 0.00000 0.08644 0.08648 -1.21569 D4 -1.14562 -0.00051 0.00000 0.07585 0.07399 -1.07163 D5 0.95577 0.00168 0.00000 0.11800 0.11692 1.07269 D6 3.05561 0.00018 0.00000 0.06781 0.06800 3.12360 D7 3.01419 -0.00090 0.00000 0.08430 0.08343 3.09762 D8 -1.16760 0.00130 0.00000 0.12645 0.12636 -1.04125 D9 0.93223 -0.00021 0.00000 0.07626 0.07743 1.00967 D10 0.28641 -0.00062 0.00000 -0.15244 -0.15435 0.13206 D11 -1.66521 -0.00152 0.00000 -0.11981 -0.12167 -1.78688 D12 2.02721 -0.00162 0.00000 -0.11522 -0.11778 1.90943 D13 2.05173 0.00030 0.00000 -0.06352 -0.06366 1.98807 D14 0.10011 -0.00059 0.00000 -0.03089 -0.03098 0.06913 D15 -2.49065 -0.00069 0.00000 -0.02631 -0.02709 -2.51774 D16 -1.55916 0.00001 0.00000 -0.09106 -0.09053 -1.64969 D17 2.77241 -0.00089 0.00000 -0.05843 -0.05785 2.71455 D18 0.18164 -0.00099 0.00000 -0.05384 -0.05396 0.12768 D19 1.86429 -0.00024 0.00000 0.04495 0.04095 1.90524 D20 -1.27264 -0.00050 0.00000 0.03142 0.02811 -1.24453 D21 -0.08072 0.00046 0.00000 0.01893 0.01974 -0.06099 D22 3.06553 0.00020 0.00000 0.00540 0.00689 3.07243 D23 -2.77374 0.00042 0.00000 0.03830 0.03793 -2.73581 D24 0.37251 0.00016 0.00000 0.02477 0.02509 0.39760 D25 -1.27367 0.00154 0.00000 0.16453 0.16774 -1.10592 D26 0.68171 0.00207 0.00000 0.17840 0.18033 0.86204 D27 2.77470 0.00149 0.00000 0.17020 0.17253 2.94722 D28 2.90306 0.00042 0.00000 0.13000 0.13162 3.03468 D29 -1.42475 0.00095 0.00000 0.14387 0.14421 -1.28054 D30 0.66823 0.00037 0.00000 0.13567 0.13641 0.80464 D31 0.84709 0.00190 0.00000 0.18571 0.18272 1.02981 D32 2.80247 0.00243 0.00000 0.19959 0.19530 2.99777 D33 -1.38773 0.00185 0.00000 0.19138 0.18750 -1.20023 D34 -1.81177 -0.00101 0.00000 -0.02494 -0.02769 -1.83946 D35 1.18497 -0.00184 0.00000 -0.04878 -0.05243 1.13254 D36 -0.04104 0.00121 0.00000 0.03463 0.03499 -0.00605 D37 2.95569 0.00038 0.00000 0.01078 0.01025 2.96595 D38 2.76054 0.00099 0.00000 0.02199 0.02261 2.78315 D39 -0.52592 0.00016 0.00000 -0.00186 -0.00212 -0.52804 D40 -1.33235 -0.00329 0.00000 -0.07289 -0.06802 -1.40037 D41 2.83181 -0.00282 0.00000 -0.06586 -0.06243 2.76938 D42 0.81700 -0.00278 0.00000 -0.06887 -0.06585 0.75115 D43 0.30193 0.00055 0.00000 0.03620 0.03660 0.33853 D44 -1.81710 0.00102 0.00000 0.04323 0.04220 -1.77491 D45 2.45128 0.00106 0.00000 0.04022 0.03878 2.49005 D46 3.11830 0.00035 0.00000 0.02780 0.02893 -3.13595 D47 0.99926 0.00082 0.00000 0.03484 0.03453 1.03379 D48 -1.01554 0.00086 0.00000 0.03182 0.03111 -0.98444 D49 -1.18078 0.00336 0.00000 0.06378 0.06608 -1.11470 D50 1.81605 0.00218 0.00000 0.03268 0.03386 1.84991 D51 -2.97226 0.00002 0.00000 0.02178 0.02261 -2.94965 D52 0.02457 -0.00115 0.00000 -0.00932 -0.00961 0.01496 D53 0.64332 -0.00035 0.00000 -0.00916 -0.00894 0.63438 D54 -2.64303 -0.00153 0.00000 -0.04027 -0.04116 -2.68420 D55 3.04807 0.00213 0.00000 0.08081 0.07786 3.12592 D56 -1.20349 0.00209 0.00000 0.07672 0.07395 -1.12954 D57 0.96569 0.00264 0.00000 0.07202 0.06767 1.03336 D58 1.26387 0.00021 0.00000 0.05176 0.05248 1.31635 D59 -2.98768 0.00017 0.00000 0.04767 0.04857 -2.93912 D60 -0.81850 0.00071 0.00000 0.04297 0.04229 -0.77622 D61 -1.40854 -0.00053 0.00000 0.00817 0.00877 -1.39977 D62 0.62309 -0.00057 0.00000 0.00408 0.00486 0.62795 D63 2.79227 -0.00002 0.00000 -0.00062 -0.00142 2.79085 D64 -0.08830 0.00040 0.00000 0.03339 0.03271 -0.05560 D65 3.06238 0.00050 0.00000 0.04614 0.04451 3.10689 D66 -2.02202 -0.00039 0.00000 0.00614 0.01119 -2.01083 D67 1.12867 -0.00029 0.00000 0.01889 0.02299 1.15166 D68 2.55481 0.00071 0.00000 0.02463 0.02484 2.57965 D69 -0.57769 0.00080 0.00000 0.03738 0.03665 -0.54105 D70 0.03991 -0.00007 0.00000 -0.01198 -0.01257 0.02734 D71 -2.95751 0.00106 0.00000 0.01902 0.01954 -2.93797 D72 3.03697 -0.00092 0.00000 -0.03615 -0.03766 2.99931 D73 0.03955 0.00021 0.00000 -0.00515 -0.00554 0.03401 D74 0.33522 -0.00014 0.00000 -0.05212 -0.05230 0.28292 D75 2.44791 -0.00046 0.00000 -0.05624 -0.05570 2.39222 D76 -1.80758 0.00003 0.00000 -0.05352 -0.05254 -1.86012 D77 -1.72084 -0.00039 0.00000 -0.06608 -0.06687 -1.78770 D78 0.39186 -0.00070 0.00000 -0.07020 -0.07026 0.32160 D79 2.41955 -0.00021 0.00000 -0.06748 -0.06710 2.35245 D80 2.51640 -0.00042 0.00000 -0.06214 -0.06317 2.45323 D81 -1.65409 -0.00074 0.00000 -0.06626 -0.06657 -1.72066 D82 0.37360 -0.00025 0.00000 -0.06354 -0.06341 0.31019 D83 0.02428 -0.00011 0.00000 0.00327 0.00184 0.02611 D84 -3.12098 0.00009 0.00000 0.01387 0.01199 -3.10900 D85 0.03824 -0.00015 0.00000 -0.02275 -0.02129 0.01695 D86 -3.11051 -0.00023 0.00000 -0.03282 -0.03064 -3.14115 Item Value Threshold Converged? Maximum Force 0.005716 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.629985 0.001800 NO RMS Displacement 0.127469 0.001200 NO Predicted change in Energy=-8.159273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655418 0.202307 0.195597 2 6 0 1.006619 -0.358364 -0.765143 3 6 0 -0.105924 1.594687 0.745101 4 6 0 -1.112426 -0.736643 -0.703594 5 6 0 0.962005 0.932902 -1.295340 6 1 0 1.232289 1.117120 -2.346180 7 6 0 0.371870 1.940300 -0.523596 8 1 0 0.140939 2.920305 -0.966424 9 1 0 -0.735281 2.298039 1.315312 10 1 0 1.308134 -1.213044 -1.394249 11 6 0 0.662926 0.590446 1.540756 12 1 0 1.578194 1.113852 1.936984 13 1 0 0.074607 0.248635 2.430946 14 6 0 1.093901 -0.607511 0.703058 15 1 0 2.157767 -0.869074 0.959095 16 1 0 0.475144 -1.507302 0.965156 17 6 0 -2.527316 1.109484 -0.602893 18 8 0 -2.430312 0.754226 -1.965388 19 6 0 -1.567413 -0.355364 -2.069837 20 8 0 -3.272051 2.039312 -0.337033 21 8 0 -1.375816 -0.788949 -3.194602 22 1 0 -0.910878 -1.791543 -0.491814 23 1 0 -1.845055 0.033737 1.260086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.885102 0.000000 3 C 2.154439 2.707951 0.000000 4 C 1.408904 2.153425 2.923502 0.000000 5 C 3.099607 1.396591 2.396212 2.727784 0.000000 6 H 3.954284 2.174318 3.402191 3.410604 1.100571 7 C 2.765458 2.396895 1.399046 3.066196 1.399535 8 H 3.459003 3.396997 2.178881 3.874697 2.175340 9 H 2.548040 3.797234 1.102694 3.664357 3.399982 10 H 3.648762 1.103251 3.802596 2.561850 2.175930 11 C 2.708288 2.517049 1.494222 3.154385 2.872310 12 H 3.784123 3.129794 2.118500 4.199574 3.295504 13 H 2.826998 3.384092 2.164837 3.493588 3.891131 14 C 2.910684 1.491747 2.508192 2.619776 2.526631 15 H 4.033753 2.135173 3.352642 3.670999 3.124010 16 H 2.838006 2.143935 3.163605 2.428790 3.361766 17 C 1.490221 3.830091 2.813476 2.328140 3.561744 18 O 2.361129 3.806697 3.668229 2.356191 3.462471 19 C 2.334724 2.885806 3.723242 1.489634 2.942352 20 O 2.504353 4.923327 3.375361 3.536138 4.479924 21 O 3.543192 3.429821 4.776568 2.505440 3.469492 22 H 2.236585 2.409462 3.693841 1.094663 3.402344 23 H 1.094311 3.519566 2.392979 2.232996 3.901062 6 7 8 9 10 6 H 0.000000 7 C 2.177098 0.000000 8 H 2.519176 1.099925 0.000000 9 H 4.321160 2.176085 2.522161 0.000000 10 H 2.518252 3.402676 4.316243 4.883131 0.000000 11 C 3.963563 2.483621 3.462177 2.218487 3.504729 12 H 4.297110 2.862287 3.709279 2.672254 4.072406 13 H 4.991535 3.417516 4.322539 2.469942 4.276706 14 C 3.505903 2.918450 4.017561 3.487547 2.193459 15 H 3.965643 3.644226 4.704743 4.304326 2.525554 16 H 4.292529 3.756728 4.842148 4.008536 2.519375 17 C 4.144120 3.016923 3.245122 2.881590 4.553136 18 O 3.700181 3.367160 3.507302 4.002435 4.262901 19 C 3.175359 3.379609 3.855645 4.380894 3.075842 20 O 5.017587 3.650037 3.580612 3.038484 5.716084 21 O 3.339930 4.199700 4.585181 5.502645 3.259557 22 H 4.061054 3.946278 4.851092 4.474508 2.464358 23 H 4.863016 3.425093 4.151361 2.522243 4.306107 11 12 13 14 15 11 C 0.000000 12 H 1.126351 0.000000 13 H 1.120442 1.803711 0.000000 14 C 1.524001 2.172603 2.181179 0.000000 15 H 2.168658 2.285643 2.784811 1.125069 0.000000 16 H 2.183374 3.005265 2.322129 1.123022 1.799609 17 C 3.878437 4.827650 4.088427 4.215067 5.320197 18 O 4.678460 5.605886 5.085076 4.625474 5.677867 19 C 4.348029 5.301703 4.828881 3.851639 4.828592 20 O 4.594491 5.436222 4.697696 5.210470 6.294567 21 O 5.336929 6.219325 5.901448 4.617811 5.453974 22 H 3.504578 4.531650 3.698112 2.617019 3.517480 23 H 2.584312 3.652872 2.258804 3.059239 4.114395 16 17 18 19 20 16 H 0.000000 17 C 4.280316 0.000000 18 O 4.705770 1.411387 0.000000 19 C 3.835386 2.284539 1.409501 0.000000 20 O 5.321244 1.220612 2.238641 3.412166 0.000000 21 O 4.609302 3.412763 2.237032 1.220573 4.445274 22 H 2.030913 3.322825 3.310746 2.232444 4.502727 23 H 2.800912 2.256856 3.356384 3.364057 2.934184 21 22 23 21 O 0.000000 22 H 2.920005 0.000000 23 H 4.554256 2.696941 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 -0.259628 -0.717546 -0.977004 2 6 0 1.378001 1.367150 0.161430 3 6 0 1.248375 -1.323593 0.437294 4 6 0 -0.290989 0.690380 -1.019117 5 6 0 0.968837 0.855185 1.394695 6 1 0 0.570597 1.522151 2.174321 7 6 0 0.884532 -0.534843 1.534026 8 1 0 0.390250 -0.979456 2.410291 9 1 0 1.030893 -2.404606 0.430437 10 1 0 1.302361 2.447182 -0.050636 11 6 0 2.385894 -0.865698 -0.416568 12 1 0 3.333379 -1.076631 0.154786 13 1 0 2.440361 -1.460316 -1.364648 14 6 0 2.312211 0.623349 -0.732618 15 1 0 3.339330 1.070553 -0.628623 16 1 0 2.006469 0.778599 -1.802010 17 6 0 -1.477680 -1.153856 -0.237583 18 8 0 -2.169966 -0.011158 0.217381 19 6 0 -1.471999 1.130642 -0.225144 20 8 0 -1.976863 -2.233954 0.034624 21 8 0 -1.945628 2.210880 0.088800 22 1 0 0.049358 1.319159 -1.848025 23 1 0 0.211331 -1.369811 -1.718802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450858 0.8519247 0.6511121 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0374499472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 -0.026308 -0.018519 -0.009054 Ang= -3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487991597203E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9990 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 -0.002013638 0.004089630 0.000356029 2 6 -0.004858634 -0.002488190 -0.000748370 3 6 0.000761330 -0.001054980 -0.000420991 4 6 0.001924660 -0.001855310 -0.005261051 5 6 -0.002224388 -0.000413855 0.005793552 6 1 0.000308227 0.000079793 0.000575419 7 6 -0.002326824 -0.005746436 -0.000622642 8 1 0.000339145 0.000036549 0.000122493 9 1 0.000576969 0.000003896 -0.000788551 10 1 0.000127572 0.001706506 -0.001729607 11 6 0.000224214 0.000146940 -0.002651420 12 1 -0.000071546 -0.000495615 0.000497978 13 1 -0.000542084 -0.000166840 -0.000312235 14 6 0.005631908 0.003967188 0.002832355 15 1 0.000270403 0.000509330 -0.000232762 16 1 0.002158371 -0.000543436 0.002950922 17 6 0.003005543 -0.000057317 -0.001198701 18 8 -0.000207742 0.001192080 0.000612194 19 6 -0.003111895 0.001071754 0.001040812 20 8 0.000704512 -0.000681725 -0.000593473 21 8 -0.000197644 0.000690524 0.000882368 22 1 0.000857333 0.000360325 0.000070090 23 1 -0.001335792 -0.000350810 -0.001174410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793552 RMS 0.002019633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006432961 RMS 0.001547682 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07921 -0.00168 0.00322 0.00672 0.00758 Eigenvalues --- 0.00974 0.01033 0.01489 0.01580 0.01840 Eigenvalues --- 0.01946 0.02334 0.02417 0.02766 0.02975 Eigenvalues --- 0.03128 0.03337 0.03463 0.03611 0.03777 Eigenvalues --- 0.03953 0.04014 0.04180 0.04294 0.04616 Eigenvalues --- 0.06013 0.06103 0.06216 0.06674 0.07061 Eigenvalues --- 0.08006 0.08964 0.09348 0.09950 0.10263 Eigenvalues --- 0.11731 0.12738 0.15166 0.16997 0.21948 Eigenvalues --- 0.22919 0.24919 0.26330 0.29858 0.31983 Eigenvalues --- 0.33089 0.39109 0.39841 0.39971 0.40126 Eigenvalues --- 0.40477 0.40528 0.40789 0.40950 0.41190 Eigenvalues --- 0.41616 0.44382 0.46194 0.58578 0.75831 Eigenvalues --- 0.83917 0.94716 0.96387 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 -0.63425 -0.54529 -0.19523 0.14856 0.12332 D68 R9 D38 D53 D69 1 -0.11609 0.11318 -0.10348 0.10167 -0.10133 RFO step: Lambda0=3.913980651D-05 Lambda=-6.11190571D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12041383 RMS(Int)= 0.00619970 Iteration 2 RMS(Cart)= 0.00833315 RMS(Int)= 0.00150685 Iteration 3 RMS(Cart)= 0.00003350 RMS(Int)= 0.00150660 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07130 -0.00143 0.00000 0.03856 0.03767 4.10897 R2 2.66244 0.00153 0.00000 0.00205 0.00060 2.66304 R3 2.81611 -0.00140 0.00000 -0.00347 -0.00367 2.81244 R4 2.06795 -0.00086 0.00000 0.00134 0.00134 2.06929 R5 4.06938 0.00023 0.00000 0.00758 0.00815 4.07754 R6 2.63917 -0.00438 0.00000 0.01319 0.01370 2.65288 R7 2.08484 -0.00030 0.00000 -0.00087 -0.00087 2.08397 R8 2.81899 0.00375 0.00000 0.01332 0.01318 2.83217 R9 2.64381 -0.00510 0.00000 -0.00879 -0.00853 2.63528 R10 2.08379 -0.00073 0.00000 0.00150 0.00150 2.08529 R11 2.82367 0.00002 0.00000 -0.00851 -0.00861 2.81506 R12 2.81500 0.00038 0.00000 -0.00522 -0.00557 2.80943 R13 2.06861 -0.00018 0.00000 -0.00083 -0.00083 2.06778 R14 2.07978 -0.00046 0.00000 0.00125 0.00125 2.08103 R15 2.64474 -0.00550 0.00000 -0.03605 -0.03522 2.60952 R16 2.07856 -0.00009 0.00000 0.00156 0.00156 2.08012 R17 2.12850 -0.00011 0.00000 -0.00019 -0.00019 2.12831 R18 2.11733 0.00009 0.00000 0.00270 0.00270 2.12002 R19 2.87994 -0.00120 0.00000 -0.00560 -0.00587 2.87407 R20 2.12607 0.00008 0.00000 0.00202 0.00202 2.12809 R21 2.12220 -0.00007 0.00000 -0.00175 -0.00175 2.12045 R22 2.66713 -0.00170 0.00000 -0.00417 -0.00338 2.66375 R23 2.30662 -0.00108 0.00000 0.00026 0.00026 2.30688 R24 2.66357 -0.00021 0.00000 0.00098 0.00169 2.66526 R25 2.30655 -0.00109 0.00000 0.00032 0.00032 2.30687 A1 1.89263 -0.00025 0.00000 -0.01095 -0.01562 1.87702 A2 1.73557 -0.00109 0.00000 0.07259 0.07518 1.81075 A3 1.54688 0.00080 0.00000 -0.02301 -0.02185 1.52502 A4 1.86420 0.00030 0.00000 0.00024 -0.00040 1.86380 A5 2.19562 -0.00028 0.00000 -0.01037 -0.01013 2.18549 A6 2.11017 0.00017 0.00000 -0.00573 -0.00571 2.10446 A7 1.71311 -0.00475 0.00000 -0.08344 -0.08297 1.63014 A8 1.72050 0.00021 0.00000 -0.00721 -0.01266 1.70784 A9 1.57090 0.00643 0.00000 0.12867 0.12619 1.69709 A10 2.10426 -0.00028 0.00000 -0.04031 -0.04132 2.06294 A11 2.12932 -0.00213 0.00000 -0.03150 -0.02986 2.09946 A12 1.99967 0.00192 0.00000 0.06270 0.06173 2.06140 A13 1.74567 -0.00383 0.00000 -0.10789 -0.10977 1.63590 A14 1.70484 -0.00055 0.00000 -0.00827 -0.00785 1.69699 A15 1.64238 0.00541 0.00000 0.10897 0.10815 1.75054 A16 2.10166 0.00047 0.00000 -0.00505 -0.00692 2.09474 A17 2.06369 -0.00126 0.00000 0.01929 0.02153 2.08523 A18 2.03422 0.00045 0.00000 -0.00857 -0.00874 2.02547 A19 1.85503 -0.00071 0.00000 0.01938 0.01601 1.87104 A20 1.87241 -0.00156 0.00000 0.00268 0.00178 1.87419 A21 2.20151 0.00021 0.00000 -0.02427 -0.02376 2.17775 A22 1.80224 0.00130 0.00000 0.02601 0.02766 1.82990 A23 1.56443 0.00006 0.00000 -0.04761 -0.04665 1.51778 A24 2.07183 0.00115 0.00000 0.02637 0.02684 2.09867 A25 2.10528 -0.00116 0.00000 -0.01202 -0.01094 2.09434 A26 2.05969 0.00251 0.00000 0.01865 0.01624 2.07594 A27 2.10549 -0.00131 0.00000 -0.00531 -0.00414 2.10136 A28 2.05583 0.00075 0.00000 -0.00345 -0.00612 2.04971 A29 2.11004 -0.00031 0.00000 -0.00316 -0.00175 2.10829 A30 2.10349 -0.00032 0.00000 0.00413 0.00516 2.10865 A31 1.86829 -0.00092 0.00000 -0.00553 -0.00435 1.86394 A32 1.93683 0.00036 0.00000 -0.00900 -0.00723 1.92960 A33 1.96180 0.00117 0.00000 0.01683 0.01181 1.97361 A34 1.86393 0.00020 0.00000 -0.00263 -0.00342 1.86051 A35 1.90587 0.00006 0.00000 0.00561 0.00723 1.91310 A36 1.92346 -0.00092 0.00000 -0.00595 -0.00459 1.91887 A37 1.97487 -0.00203 0.00000 0.00735 0.00240 1.97726 A38 1.89456 0.00068 0.00000 -0.01573 -0.01405 1.88051 A39 1.90846 0.00221 0.00000 0.03199 0.03342 1.94188 A40 1.90188 0.00137 0.00000 0.00330 0.00484 1.90671 A41 1.92379 -0.00120 0.00000 -0.01293 -0.01184 1.91196 A42 1.85627 -0.00094 0.00000 -0.01573 -0.01638 1.83990 A43 1.90056 0.00093 0.00000 0.00288 0.00176 1.90232 A44 2.35181 -0.00006 0.00000 0.00146 0.00201 2.35383 A45 2.03079 -0.00087 0.00000 -0.00436 -0.00380 2.02699 A46 1.88784 -0.00047 0.00000 -0.00012 -0.00049 1.88735 A47 1.89707 0.00088 0.00000 0.00099 -0.00036 1.89671 A48 2.35506 -0.00012 0.00000 -0.00227 -0.00160 2.35346 A49 2.03089 -0.00075 0.00000 0.00125 0.00194 2.03283 D1 0.87226 0.00048 0.00000 0.16306 0.15977 1.03203 D2 3.01658 -0.00025 0.00000 0.12566 0.12568 -3.14093 D3 -1.21569 0.00116 0.00000 0.13631 0.13825 -1.07745 D4 -1.07163 0.00068 0.00000 0.13547 0.13308 -0.93855 D5 1.07269 -0.00004 0.00000 0.09807 0.09900 1.17168 D6 3.12360 0.00136 0.00000 0.10871 0.11156 -3.04802 D7 3.09762 0.00045 0.00000 0.14017 0.13750 -3.04807 D8 -1.04125 -0.00028 0.00000 0.10276 0.10341 -0.93784 D9 1.00967 0.00113 0.00000 0.11341 0.11598 1.12564 D10 0.13206 0.00062 0.00000 -0.12591 -0.12629 0.00577 D11 -1.78688 0.00012 0.00000 -0.16490 -0.16574 -1.95263 D12 1.90943 0.00022 0.00000 -0.18396 -0.18487 1.72456 D13 1.98807 -0.00058 0.00000 -0.04815 -0.04781 1.94027 D14 0.06913 -0.00108 0.00000 -0.08714 -0.08726 -0.01813 D15 -2.51774 -0.00098 0.00000 -0.10620 -0.10639 -2.62413 D16 -1.64969 -0.00011 0.00000 -0.08134 -0.08053 -1.73022 D17 2.71455 -0.00061 0.00000 -0.12033 -0.11999 2.59456 D18 0.12768 -0.00051 0.00000 -0.13940 -0.13911 -0.01143 D19 1.90524 0.00021 0.00000 0.08083 0.07826 1.98349 D20 -1.24453 -0.00021 0.00000 0.07782 0.07561 -1.16892 D21 -0.06099 0.00082 0.00000 0.06387 0.06437 0.00338 D22 3.07243 0.00040 0.00000 0.06086 0.06173 3.13416 D23 -2.73581 0.00054 0.00000 0.09681 0.09689 -2.63893 D24 0.39760 0.00012 0.00000 0.09381 0.09424 0.49185 D25 -1.10592 -0.00030 0.00000 0.07714 0.07948 -1.02645 D26 0.86204 -0.00176 0.00000 0.09825 0.09996 0.96200 D27 2.94722 -0.00039 0.00000 0.11610 0.11816 3.06538 D28 3.03468 0.00122 0.00000 0.14390 0.14373 -3.10477 D29 -1.28054 -0.00023 0.00000 0.16501 0.16422 -1.11633 D30 0.80464 0.00114 0.00000 0.18286 0.18242 0.98706 D31 1.02981 -0.00181 0.00000 0.05944 0.05773 1.08754 D32 2.99777 -0.00326 0.00000 0.08055 0.07822 3.07599 D33 -1.20023 -0.00189 0.00000 0.09840 0.09641 -1.10382 D34 -1.83946 0.00214 0.00000 0.06180 0.06098 -1.77847 D35 1.13254 0.00234 0.00000 0.07009 0.06851 1.20105 D36 -0.00605 -0.00078 0.00000 -0.01349 -0.01338 -0.01943 D37 2.96595 -0.00059 0.00000 -0.00519 -0.00585 2.96009 D38 2.78315 -0.00208 0.00000 -0.03237 -0.03107 2.75208 D39 -0.52804 -0.00189 0.00000 -0.02407 -0.02354 -0.55158 D40 -1.40037 0.00335 0.00000 0.14274 0.14574 -1.25462 D41 2.76938 0.00245 0.00000 0.14482 0.14791 2.91729 D42 0.75115 0.00200 0.00000 0.15489 0.15742 0.90857 D43 0.33853 0.00157 0.00000 0.12216 0.12154 0.46007 D44 -1.77491 0.00068 0.00000 0.12424 0.12370 -1.65120 D45 2.49005 0.00023 0.00000 0.13432 0.13322 2.62327 D46 -3.13595 -0.00001 0.00000 0.08627 0.08468 -3.05128 D47 1.03379 -0.00091 0.00000 0.08835 0.08684 1.12063 D48 -0.98444 -0.00136 0.00000 0.09842 0.09635 -0.88808 D49 -1.11470 -0.00299 0.00000 -0.06497 -0.06184 -1.17654 D50 1.84991 -0.00225 0.00000 -0.08027 -0.07768 1.77223 D51 -2.94965 0.00002 0.00000 0.01753 0.01793 -2.93172 D52 0.01496 0.00077 0.00000 0.00222 0.00209 0.01705 D53 0.63438 0.00077 0.00000 0.00535 0.00496 0.63933 D54 -2.68420 0.00151 0.00000 -0.00995 -0.01089 -2.69508 D55 3.12592 -0.00150 0.00000 0.05352 0.05257 -3.10469 D56 -1.12954 -0.00160 0.00000 0.04242 0.04225 -1.08729 D57 1.03336 -0.00167 0.00000 0.04027 0.03946 1.07281 D58 1.31635 0.00008 0.00000 0.11188 0.11173 1.42809 D59 -2.93912 -0.00001 0.00000 0.10077 0.10142 -2.83770 D60 -0.77622 -0.00008 0.00000 0.09863 0.09862 -0.67759 D61 -1.39977 0.00078 0.00000 0.09964 0.09919 -1.30058 D62 0.62795 0.00068 0.00000 0.08853 0.08887 0.71682 D63 2.79085 0.00061 0.00000 0.08638 0.08608 2.87693 D64 -0.05560 0.00092 0.00000 0.08310 0.08275 0.02715 D65 3.10689 -0.00012 0.00000 0.08477 0.08396 -3.09234 D66 -2.01083 0.00174 0.00000 0.04927 0.05175 -1.95908 D67 1.15166 0.00070 0.00000 0.05095 0.05296 1.20461 D68 2.57965 0.00056 0.00000 0.08232 0.08244 2.66209 D69 -0.54105 -0.00048 0.00000 0.08400 0.08365 -0.45740 D70 0.02734 0.00031 0.00000 -0.03686 -0.03619 -0.00885 D71 -2.93797 -0.00043 0.00000 -0.02085 -0.01961 -2.95757 D72 2.99931 0.00052 0.00000 -0.02924 -0.02931 2.97000 D73 0.03401 -0.00022 0.00000 -0.01323 -0.01273 0.02128 D74 0.28292 -0.00125 0.00000 -0.15675 -0.15716 0.12576 D75 2.39222 -0.00075 0.00000 -0.16959 -0.17004 2.22218 D76 -1.86012 -0.00177 0.00000 -0.19397 -0.19357 -2.05369 D77 -1.78770 -0.00087 0.00000 -0.16402 -0.16402 -1.95172 D78 0.32160 -0.00037 0.00000 -0.17686 -0.17690 0.14469 D79 2.35245 -0.00139 0.00000 -0.20124 -0.20044 2.15202 D80 2.45323 -0.00062 0.00000 -0.16071 -0.16147 2.29175 D81 -1.72066 -0.00012 0.00000 -0.17355 -0.17435 -1.89501 D82 0.31019 -0.00114 0.00000 -0.19793 -0.19789 0.11231 D83 0.02611 -0.00028 0.00000 -0.01160 -0.01243 0.01368 D84 -3.10900 0.00005 0.00000 -0.00924 -0.01037 -3.11937 D85 0.01695 -0.00032 0.00000 -0.04254 -0.04186 -0.02491 D86 -3.14115 0.00050 0.00000 -0.04391 -0.04286 3.09917 Item Value Threshold Converged? Maximum Force 0.006433 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.585752 0.001800 NO RMS Displacement 0.120634 0.001200 NO Predicted change in Energy=-6.137774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713629 0.294505 0.121016 2 6 0 0.975746 -0.378652 -0.747595 3 6 0 -0.080720 1.538369 0.838171 4 6 0 -1.157759 -0.698901 -0.709682 5 6 0 0.855228 0.925354 -1.253381 6 1 0 1.038480 1.120693 -2.321545 7 6 0 0.321136 1.909067 -0.444722 8 1 0 0.052384 2.893668 -0.857015 9 1 0 -0.689141 2.228737 1.447189 10 1 0 1.237095 -1.187835 -1.449780 11 6 0 0.712994 0.527611 1.591489 12 1 0 1.583749 1.074347 2.051174 13 1 0 0.112467 0.109044 2.441641 14 6 0 1.226263 -0.602797 0.712940 15 1 0 2.337837 -0.710257 0.857991 16 1 0 0.785111 -1.575525 1.056865 17 6 0 -2.491859 1.206351 -0.760957 18 8 0 -2.396560 0.749877 -2.091188 19 6 0 -1.609469 -0.420441 -2.098444 20 8 0 -3.167381 2.207468 -0.583018 21 8 0 -1.465802 -0.972925 -3.177486 22 1 0 -0.939630 -1.724317 -0.396213 23 1 0 -2.000036 0.154118 1.168551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.905230 0.000000 3 C 2.174373 2.702914 0.000000 4 C 1.409222 2.157739 2.925959 0.000000 5 C 2.980933 1.403843 2.371999 2.643090 0.000000 6 H 3.771312 2.174693 3.377997 3.276047 1.101232 7 C 2.658409 2.398730 1.394532 3.009789 1.380896 8 H 3.291047 3.401860 2.174444 3.793771 2.162389 9 H 2.559210 3.793073 1.103488 3.666436 3.372975 10 H 3.656707 1.102790 3.795201 2.553846 2.156377 11 C 2.846951 2.522234 1.489666 3.209273 2.876059 12 H 3.899534 3.211539 2.111197 4.275816 3.387185 13 H 2.958770 3.339809 2.156712 3.492433 3.856325 14 C 3.130254 1.498721 2.511669 2.777886 2.517803 15 H 4.238756 2.131470 3.302443 3.831047 3.054708 16 H 3.258301 2.173688 3.239418 2.768375 3.405370 17 C 1.488282 3.812702 2.912222 2.326464 3.394765 18 O 2.359577 3.801482 3.816540 2.354176 3.362564 19 C 2.334095 2.917168 3.846780 1.486688 2.932580 20 O 2.503694 4.886778 3.463372 3.535760 4.274878 21 O 3.542304 3.495524 4.934628 2.502007 3.562699 22 H 2.223115 2.367054 3.592568 1.094222 3.313156 23 H 1.095019 3.579209 2.389367 2.228190 3.822707 6 7 8 9 10 6 H 0.000000 7 C 2.158374 0.000000 8 H 2.502134 1.100751 0.000000 9 H 4.291362 2.168450 2.510249 0.000000 10 H 2.475626 3.382296 4.291105 4.876041 0.000000 11 C 3.971085 2.491612 3.468401 2.209216 3.530829 12 H 4.406828 2.918980 3.756671 2.619818 4.182621 13 H 4.956699 3.408037 4.317276 2.474795 4.253216 14 C 3.494822 2.910137 4.008494 3.496495 2.240479 15 H 3.892320 3.553168 4.599219 4.259980 2.601062 16 H 4.329831 3.822619 4.916656 4.098558 2.576405 17 C 3.860837 2.916635 3.054412 3.028361 4.484608 18 O 3.462668 3.382372 3.480854 4.197906 4.167683 19 C 3.071888 3.447991 3.909759 4.520692 3.018706 20 O 4.678976 3.503986 3.303457 3.203726 5.628390 21 O 3.374508 4.355116 4.758153 5.678156 3.215091 22 H 3.964076 3.846214 4.745757 4.368925 2.477085 23 H 4.727326 3.327212 3.977497 2.469843 4.374416 11 12 13 14 15 11 C 0.000000 12 H 1.126253 0.000000 13 H 1.121869 1.802483 0.000000 14 C 1.520893 2.175196 2.176158 0.000000 15 H 2.170357 2.275334 2.851573 1.126137 0.000000 16 H 2.171222 2.940798 2.282066 1.122095 1.788630 17 C 4.033085 4.953392 4.271210 4.389741 5.442457 18 O 4.825022 5.753894 5.220385 4.776789 5.765775 19 C 4.461865 5.445214 4.884443 3.997313 4.940215 20 O 4.754757 5.549429 4.930451 5.374124 6.395080 21 O 5.453613 6.389834 5.936008 4.745486 5.551734 22 H 3.428309 4.493291 3.538578 2.679388 3.652825 23 H 2.771084 3.803861 2.466873 3.345072 4.434043 16 17 18 19 20 16 H 0.000000 17 C 4.667102 0.000000 18 O 5.043883 1.409597 0.000000 19 C 4.126039 2.283405 1.410394 0.000000 20 O 5.711606 1.220748 2.234572 3.410207 0.000000 21 O 4.833163 3.411986 2.239286 1.220742 4.443145 22 H 2.260155 3.336356 3.334250 2.246412 4.522908 23 H 3.280424 2.252129 3.337373 3.340047 2.940567 21 22 23 21 O 0.000000 22 H 2.928640 0.000000 23 H 4.521468 2.664857 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 -0.280522 -0.683048 -0.989698 2 6 0 1.319619 1.370492 0.299830 3 6 0 1.384273 -1.331185 0.249767 4 6 0 -0.312988 0.725369 -0.954861 5 6 0 0.850073 0.663007 1.417759 6 1 0 0.322337 1.195449 2.224427 7 6 0 0.886397 -0.717279 1.398663 8 1 0 0.373782 -1.305667 2.174986 9 1 0 1.252503 -2.416859 0.102680 10 1 0 1.127388 2.455312 0.251267 11 6 0 2.520712 -0.705018 -0.482027 12 1 0 3.461867 -1.009732 0.056325 13 1 0 2.597013 -1.120767 -1.521219 14 6 0 2.431696 0.812323 -0.535573 15 1 0 3.397413 1.254276 -0.161071 16 1 0 2.345282 1.145881 -1.603454 17 6 0 -1.479897 -1.159146 -0.248203 18 8 0 -2.208140 -0.043136 0.211305 19 6 0 -1.540748 1.123234 -0.216924 20 8 0 -1.946103 -2.254286 0.022990 21 8 0 -2.070877 2.186936 0.061841 22 1 0 0.100651 1.378522 -1.729209 23 1 0 0.151025 -1.285016 -1.796215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2782221 0.8249215 0.6275557 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5631720474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999238 -0.034948 0.008299 -0.015296 Ang= -4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488564625592E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9990 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 0.000958464 -0.000125757 0.005935202 2 6 -0.004692704 0.007802975 -0.000872813 3 6 -0.004668908 0.004531455 0.002794391 4 6 0.003361386 -0.006698487 0.004838631 5 6 0.011891095 -0.016267377 -0.007530318 6 1 0.000523999 -0.000347468 -0.000159375 7 6 -0.006462361 0.008708136 0.006821859 8 1 0.000292268 0.000424308 0.000266808 9 1 0.000421581 -0.000145983 -0.000406246 10 1 0.000711768 -0.001412094 0.003449827 11 6 -0.004085800 -0.000737214 -0.002188987 12 1 0.000298113 -0.000570127 0.000164709 13 1 -0.000759478 0.000058294 -0.000531449 14 6 0.000858179 -0.000202874 -0.007023483 15 1 0.000135828 0.001043381 -0.000909870 16 1 -0.001540163 -0.000415788 -0.002719488 17 6 0.001529459 0.001354675 -0.000015421 18 8 -0.000242120 -0.000895148 -0.001018243 19 6 0.000939050 0.002855334 -0.000025612 20 8 0.000259311 -0.000497459 -0.000126846 21 8 -0.000062628 0.001262406 0.000883130 22 1 -0.000310740 -0.000713885 -0.000834472 23 1 0.000644400 0.000988698 -0.000791930 ------------------------------------------------------------------- Cartesian Forces: Max 0.016267377 RMS 0.003803873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015620574 RMS 0.002069264 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07886 -0.00226 0.00396 0.00690 0.00783 Eigenvalues --- 0.01027 0.01034 0.01567 0.01657 0.01852 Eigenvalues --- 0.01948 0.02330 0.02429 0.02787 0.02982 Eigenvalues --- 0.03149 0.03341 0.03452 0.03636 0.03780 Eigenvalues --- 0.03960 0.04007 0.04203 0.04295 0.04617 Eigenvalues --- 0.06077 0.06145 0.06273 0.06694 0.07062 Eigenvalues --- 0.07995 0.09283 0.09365 0.09932 0.10234 Eigenvalues --- 0.11743 0.12701 0.15149 0.16851 0.21916 Eigenvalues --- 0.23006 0.25242 0.26264 0.29859 0.31964 Eigenvalues --- 0.33109 0.39029 0.39837 0.39959 0.40121 Eigenvalues --- 0.40472 0.40527 0.40787 0.40959 0.41142 Eigenvalues --- 0.41599 0.44347 0.46192 0.58362 0.75461 Eigenvalues --- 0.83478 0.94714 0.96380 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.63182 0.54850 0.19640 -0.14695 -0.12447 D68 R9 D69 D53 D38 1 0.11822 -0.11076 0.10378 -0.10222 0.10215 RFO step: Lambda0=1.157282761D-06 Lambda=-7.25038888D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.09241332 RMS(Int)= 0.00374066 Iteration 2 RMS(Cart)= 0.00526660 RMS(Int)= 0.00108529 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00108528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10897 -0.00419 0.00000 -0.04054 -0.04163 4.06734 R2 2.66304 0.00270 0.00000 0.00195 0.00356 2.66661 R3 2.81244 -0.00005 0.00000 -0.00162 -0.00158 2.81086 R4 2.06929 -0.00105 0.00000 -0.00685 -0.00685 2.06243 R5 4.07754 -0.00230 0.00000 -0.01818 -0.01674 4.06080 R6 2.65288 -0.00624 0.00000 -0.01424 -0.01408 2.63879 R7 2.08397 -0.00099 0.00000 0.00233 0.00233 2.08630 R8 2.83217 -0.00900 0.00000 -0.02778 -0.02804 2.80413 R9 2.63528 0.00141 0.00000 -0.00567 -0.00559 2.62970 R10 2.08529 -0.00055 0.00000 -0.00120 -0.00120 2.08409 R11 2.81506 -0.00184 0.00000 -0.00912 -0.00954 2.80552 R12 2.80943 0.00025 0.00000 0.00295 0.00352 2.81295 R13 2.06778 0.00037 0.00000 -0.00333 -0.00333 2.06445 R14 2.08103 0.00018 0.00000 -0.00424 -0.00424 2.07679 R15 2.60952 0.01562 0.00000 0.08289 0.08316 2.69268 R16 2.08012 0.00021 0.00000 -0.00139 -0.00139 2.07873 R17 2.12831 0.00002 0.00000 -0.00059 -0.00059 2.12772 R18 2.12002 -0.00002 0.00000 0.00198 0.00198 2.12200 R19 2.87407 0.00293 0.00000 0.00438 0.00352 2.87759 R20 2.12809 -0.00008 0.00000 0.00281 0.00281 2.13090 R21 2.12045 0.00013 0.00000 -0.00051 -0.00051 2.11994 R22 2.66375 0.00022 0.00000 -0.00199 -0.00298 2.66077 R23 2.30688 -0.00057 0.00000 -0.00025 -0.00025 2.30663 R24 2.66526 -0.00075 0.00000 -0.00309 -0.00376 2.66150 R25 2.30687 -0.00136 0.00000 -0.00113 -0.00113 2.30574 A1 1.87702 0.00084 0.00000 0.00584 0.00408 1.88110 A2 1.81075 -0.00142 0.00000 -0.10951 -0.11051 1.70024 A3 1.52502 -0.00012 0.00000 0.04321 0.04262 1.56764 A4 1.86380 -0.00015 0.00000 0.00488 0.00481 1.86861 A5 2.18549 0.00023 0.00000 0.03388 0.03295 2.21843 A6 2.10446 0.00027 0.00000 -0.01199 -0.01232 2.09214 A7 1.63014 0.00463 0.00000 0.09396 0.09427 1.72442 A8 1.70784 0.00159 0.00000 -0.00916 -0.01184 1.69599 A9 1.69709 -0.00581 0.00000 -0.05799 -0.05841 1.63868 A10 2.06294 -0.00004 0.00000 0.01824 0.01790 2.08084 A11 2.09946 0.00123 0.00000 0.00228 0.00260 2.10206 A12 2.06140 -0.00130 0.00000 -0.02984 -0.03028 2.03112 A13 1.63590 0.00374 0.00000 0.06419 0.06397 1.69986 A14 1.69699 0.00076 0.00000 -0.00583 -0.00635 1.69064 A15 1.75054 -0.00573 0.00000 -0.09047 -0.09118 1.65935 A16 2.09474 0.00044 0.00000 0.00920 0.00911 2.10385 A17 2.08523 -0.00201 0.00000 0.00673 0.00752 2.09275 A18 2.02547 0.00201 0.00000 -0.00324 -0.00439 2.02109 A19 1.87104 0.00101 0.00000 0.00296 0.00015 1.87119 A20 1.87419 -0.00108 0.00000 -0.01016 -0.01190 1.86229 A21 2.17775 0.00047 0.00000 0.00806 0.00604 2.18379 A22 1.82990 -0.00189 0.00000 -0.14139 -0.14259 1.68730 A23 1.51778 0.00050 0.00000 0.08518 0.08608 1.60386 A24 2.09867 0.00083 0.00000 0.02541 0.02805 2.12672 A25 2.09434 0.00011 0.00000 0.03040 0.03104 2.12538 A26 2.07594 -0.00113 0.00000 -0.03502 -0.03657 2.03937 A27 2.10136 0.00091 0.00000 0.00310 0.00402 2.10538 A28 2.04971 -0.00115 0.00000 0.01076 0.00918 2.05889 A29 2.10829 0.00035 0.00000 0.00680 0.00759 2.11589 A30 2.10865 0.00081 0.00000 -0.01979 -0.01901 2.08964 A31 1.86394 0.00079 0.00000 0.00500 0.00580 1.86973 A32 1.92960 -0.00124 0.00000 -0.01342 -0.01189 1.91771 A33 1.97361 0.00080 0.00000 0.01157 0.00777 1.98137 A34 1.86051 0.00028 0.00000 0.00150 0.00094 1.86145 A35 1.91310 -0.00146 0.00000 -0.00364 -0.00219 1.91091 A36 1.91887 0.00079 0.00000 -0.00135 -0.00060 1.91827 A37 1.97726 0.00281 0.00000 0.00832 0.00465 1.98192 A38 1.88051 -0.00117 0.00000 -0.01095 -0.00966 1.87085 A39 1.94188 -0.00283 0.00000 -0.00571 -0.00498 1.93690 A40 1.90671 -0.00053 0.00000 -0.01540 -0.01444 1.89227 A41 1.91196 0.00032 0.00000 0.01552 0.01676 1.92872 A42 1.83990 0.00130 0.00000 0.00724 0.00674 1.84664 A43 1.90232 0.00030 0.00000 0.00084 0.00116 1.90349 A44 2.35383 -0.00009 0.00000 0.00194 0.00173 2.35555 A45 2.02699 -0.00021 0.00000 -0.00265 -0.00286 2.02413 A46 1.88735 -0.00007 0.00000 -0.00424 -0.00471 1.88265 A47 1.89671 0.00100 0.00000 0.00820 0.00938 1.90609 A48 2.35346 0.00013 0.00000 0.00056 -0.00006 2.35340 A49 2.03283 -0.00113 0.00000 -0.00853 -0.00916 2.02367 D1 1.03203 -0.00130 0.00000 0.03665 0.03598 1.06801 D2 -3.14093 -0.00003 0.00000 0.05713 0.05722 -3.08371 D3 -1.07745 0.00090 0.00000 0.03030 0.03219 -1.04526 D4 -0.93855 -0.00083 0.00000 0.07775 0.07553 -0.86301 D5 1.17168 0.00044 0.00000 0.09824 0.09677 1.26846 D6 -3.04802 0.00137 0.00000 0.07140 0.07174 -2.97628 D7 -3.04807 -0.00095 0.00000 0.08918 0.08853 -2.95954 D8 -0.93784 0.00032 0.00000 0.10967 0.10977 -0.82806 D9 1.12564 0.00125 0.00000 0.08284 0.08474 1.21038 D10 0.00577 -0.00066 0.00000 -0.08015 -0.07992 -0.07415 D11 -1.95263 0.00153 0.00000 0.08510 0.08588 -1.86675 D12 1.72456 0.00092 0.00000 0.03503 0.03531 1.75988 D13 1.94027 -0.00198 0.00000 -0.20003 -0.20102 1.73924 D14 -0.01813 0.00022 0.00000 -0.03478 -0.03523 -0.05337 D15 -2.62413 -0.00039 0.00000 -0.08485 -0.08579 -2.70992 D16 -1.73022 -0.00126 0.00000 -0.15567 -0.15546 -1.88568 D17 2.59456 0.00094 0.00000 0.00958 0.01033 2.60490 D18 -0.01143 0.00033 0.00000 -0.04049 -0.04023 -0.05166 D19 1.98349 0.00026 0.00000 -0.00349 -0.00292 1.98057 D20 -1.16892 0.00030 0.00000 0.01351 0.01372 -1.15520 D21 0.00338 0.00000 0.00000 0.03567 0.03592 0.03930 D22 3.13416 0.00004 0.00000 0.05267 0.05256 -3.09647 D23 -2.63893 -0.00067 0.00000 -0.02263 -0.02174 -2.66067 D24 0.49185 -0.00063 0.00000 -0.00563 -0.00510 0.48675 D25 -1.02645 0.00009 0.00000 0.07632 0.07690 -0.94955 D26 0.96200 -0.00156 0.00000 0.00157 0.00527 0.96728 D27 3.06538 -0.00073 0.00000 0.03813 0.03778 3.10316 D28 -3.10477 -0.00098 0.00000 0.04111 0.04060 -3.06417 D29 -1.11633 -0.00263 0.00000 -0.03363 -0.03102 -1.14735 D30 0.98706 -0.00181 0.00000 0.00293 0.00148 0.98854 D31 1.08754 0.00136 0.00000 0.08747 0.08568 1.17322 D32 3.07599 -0.00030 0.00000 0.01273 0.01406 3.09005 D33 -1.10382 0.00053 0.00000 0.04929 0.04656 -1.05725 D34 -1.77847 -0.00325 0.00000 -0.03694 -0.03655 -1.81502 D35 1.20105 -0.00389 0.00000 -0.04728 -0.04652 1.15453 D36 -0.01943 0.00115 0.00000 0.00787 0.00872 -0.01071 D37 2.96009 0.00051 0.00000 -0.00247 -0.00124 2.95885 D38 2.75208 0.00054 0.00000 -0.02629 -0.02615 2.72593 D39 -0.55158 -0.00011 0.00000 -0.03664 -0.03612 -0.58770 D40 -1.25462 -0.00108 0.00000 0.05774 0.05789 -1.19673 D41 2.91729 -0.00137 0.00000 0.07947 0.07974 2.99702 D42 0.90857 -0.00074 0.00000 0.08019 0.07986 0.98843 D43 0.46007 0.00110 0.00000 0.13357 0.13359 0.59366 D44 -1.65120 0.00081 0.00000 0.15530 0.15543 -1.49577 D45 2.62327 0.00145 0.00000 0.15602 0.15556 2.77883 D46 -3.05128 0.00075 0.00000 0.10941 0.10946 -2.94182 D47 1.12063 0.00046 0.00000 0.13114 0.13131 1.25194 D48 -0.88808 0.00110 0.00000 0.13185 0.13143 -0.75665 D49 -1.17654 0.00269 0.00000 0.05126 0.05135 -1.12519 D50 1.77223 0.00285 0.00000 0.03617 0.03664 1.80886 D51 -2.93172 -0.00052 0.00000 0.01796 0.01745 -2.91427 D52 0.01705 -0.00037 0.00000 0.00286 0.00273 0.01978 D53 0.63933 -0.00217 0.00000 -0.01451 -0.01525 0.62408 D54 -2.69508 -0.00202 0.00000 -0.02961 -0.02996 -2.72505 D55 -3.10469 0.00107 0.00000 0.13240 0.13124 -2.97346 D56 -1.08729 0.00120 0.00000 0.13008 0.12945 -0.95784 D57 1.07281 0.00187 0.00000 0.12657 0.12526 1.19807 D58 1.42809 0.00069 0.00000 0.10941 0.10936 1.53744 D59 -2.83770 0.00082 0.00000 0.10709 0.10757 -2.73013 D60 -0.67759 0.00150 0.00000 0.10359 0.10338 -0.57421 D61 -1.30058 -0.00057 0.00000 0.07533 0.07508 -1.22550 D62 0.71682 -0.00044 0.00000 0.07301 0.07330 0.79012 D63 2.87693 0.00024 0.00000 0.06951 0.06910 2.94603 D64 0.02715 -0.00034 0.00000 0.02312 0.02392 0.05107 D65 -3.09234 -0.00039 0.00000 0.00948 0.01068 -3.08166 D66 -1.95908 -0.00015 0.00000 0.08902 0.08589 -1.87320 D67 1.20461 -0.00020 0.00000 0.07538 0.07265 1.27726 D68 2.66209 0.00014 0.00000 0.06482 0.06498 2.72706 D69 -0.45740 0.00009 0.00000 0.05119 0.05173 -0.40567 D70 -0.00885 0.00031 0.00000 -0.02361 -0.02329 -0.03214 D71 -2.95757 0.00020 0.00000 -0.01161 -0.01185 -2.96942 D72 2.97000 -0.00042 0.00000 -0.03142 -0.03049 2.93951 D73 0.02128 -0.00052 0.00000 -0.01941 -0.01905 0.00223 D74 0.12576 0.00007 0.00000 -0.14373 -0.14421 -0.01845 D75 2.22218 0.00005 0.00000 -0.16298 -0.16342 2.05875 D76 -2.05369 0.00148 0.00000 -0.15431 -0.15430 -2.20798 D77 -1.95172 -0.00044 0.00000 -0.15500 -0.15508 -2.10680 D78 0.14469 -0.00046 0.00000 -0.17425 -0.17430 -0.02960 D79 2.15202 0.00097 0.00000 -0.16559 -0.16517 1.98685 D80 2.29175 -0.00038 0.00000 -0.15390 -0.15459 2.13716 D81 -1.89501 -0.00040 0.00000 -0.17315 -0.17381 -2.06882 D82 0.11231 0.00103 0.00000 -0.16448 -0.16468 -0.05237 D83 0.01368 -0.00021 0.00000 -0.02123 -0.02076 -0.00708 D84 -3.11937 -0.00025 0.00000 -0.03468 -0.03388 3.12993 D85 -0.02491 0.00032 0.00000 -0.00064 -0.00152 -0.02644 D86 3.09917 0.00037 0.00000 0.01025 0.00900 3.10817 Item Value Threshold Converged? Maximum Force 0.015621 0.000450 NO RMS Force 0.002069 0.000300 NO Maximum Displacement 0.404055 0.001800 NO RMS Displacement 0.093157 0.001200 NO Predicted change in Energy=-6.181928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722548 0.272093 0.192689 2 6 0 0.927019 -0.348399 -0.806419 3 6 0 -0.109849 1.550740 0.822650 4 6 0 -1.170630 -0.762671 -0.592086 5 6 0 0.837727 0.949258 -1.314371 6 1 0 1.005417 1.167025 -2.378437 7 6 0 0.310258 1.946257 -0.443668 8 1 0 0.066380 2.942980 -0.840034 9 1 0 -0.714974 2.227276 1.449070 10 1 0 1.162530 -1.180735 -1.492435 11 6 0 0.627014 0.485176 1.547697 12 1 0 1.452405 0.987361 2.125871 13 1 0 -0.047465 0.001457 2.304025 14 6 0 1.221618 -0.574745 0.630205 15 1 0 2.343057 -0.558633 0.747032 16 1 0 0.895763 -1.599335 0.950399 17 6 0 -2.372678 1.229346 -0.741919 18 8 0 -2.252781 0.741184 -2.057155 19 6 0 -1.548451 -0.477270 -2.003320 20 8 0 -2.953564 2.295746 -0.618374 21 8 0 -1.391779 -1.050882 -3.068766 22 1 0 -0.971330 -1.778403 -0.242753 23 1 0 -2.066636 0.202734 1.226097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.898867 0.000000 3 C 2.152345 2.708448 0.000000 4 C 1.411107 2.148881 2.911805 0.000000 5 C 3.047095 1.396389 2.413823 2.736036 0.000000 6 H 3.854009 2.184925 3.411453 3.413204 1.098990 7 C 2.709257 2.403628 1.391576 3.090849 1.424905 8 H 3.376450 3.402206 2.175755 3.914527 2.189726 9 H 2.533069 3.797035 1.102851 3.648798 3.417721 10 H 3.643354 1.104023 3.799937 2.535555 2.161961 11 C 2.720642 2.515295 1.484616 3.060607 2.907095 12 H 3.785384 3.264753 2.111022 4.162958 3.494931 13 H 2.708669 3.278243 2.144444 3.198882 3.843785 14 C 3.094619 1.483883 2.515457 2.692984 2.500267 15 H 4.186471 2.112480 3.236034 3.765748 2.964647 16 H 3.306346 2.156902 3.309161 2.710949 3.409968 17 C 1.487445 3.658065 2.769759 2.331416 3.273049 18 O 2.358599 3.586455 3.679785 2.362003 3.185319 19 C 2.326866 2.752659 3.764108 1.488551 2.864171 20 O 2.503676 4.699552 3.273882 3.540263 4.083054 21 O 3.535075 3.314894 4.853339 2.503181 3.471190 22 H 2.226763 2.442613 3.600059 1.092458 3.444007 23 H 1.091393 3.660169 2.410167 2.245133 3.930216 6 7 8 9 10 6 H 0.000000 7 C 2.198586 0.000000 8 H 2.530314 1.100018 0.000000 9 H 4.328243 2.170836 2.522448 0.000000 10 H 2.514291 3.406517 4.316503 4.877706 0.000000 11 C 4.002828 2.490105 3.472228 2.201266 3.507768 12 H 4.529996 2.970944 3.813411 2.587080 4.228097 13 H 4.938883 3.385267 4.307044 2.476043 4.156293 14 C 3.483164 2.887772 3.983788 3.503177 2.208238 15 H 3.812575 3.438678 4.468034 4.195914 2.606888 16 H 4.329656 3.854538 4.952389 4.181639 2.492755 17 C 3.754144 2.793037 2.982477 2.923060 4.343899 18 O 3.301578 3.259556 3.421665 4.106937 3.959423 19 C 3.060500 3.429401 3.957148 4.464107 2.846979 20 O 4.477205 3.287126 3.096467 3.047999 5.458217 21 O 3.337996 4.332541 4.800459 5.622742 3.004359 22 H 4.140558 3.944100 4.870836 4.355852 2.544065 23 H 4.833222 3.387862 4.040743 2.444479 4.442062 11 12 13 14 15 11 C 0.000000 12 H 1.125942 0.000000 13 H 1.122916 1.803707 0.000000 14 C 1.522753 2.174961 2.178131 0.000000 15 H 2.162268 2.254896 2.907322 1.127622 0.000000 16 H 2.184990 2.895270 2.298808 1.121825 1.794179 17 C 3.846333 4.786861 4.023941 4.249286 5.258516 18 O 4.621007 5.593452 4.942722 4.585305 5.538475 19 C 4.274186 5.310414 4.586432 3.823381 4.766014 20 O 4.559667 5.353066 4.716947 5.218315 6.169765 21 O 5.267516 6.263232 5.637506 4.554002 5.362053 22 H 3.299122 4.374280 3.241528 2.649504 3.667788 23 H 2.727444 3.716031 2.297715 3.431061 4.500508 16 17 18 19 20 16 H 0.000000 17 C 4.641992 0.000000 18 O 4.943353 1.408020 0.000000 19 C 3.994705 2.276624 1.408406 0.000000 20 O 5.696493 1.220615 2.231109 3.403238 0.000000 21 O 4.656966 3.402325 2.230736 1.220145 4.432100 22 H 2.222996 3.355517 3.358942 2.263981 4.546321 23 H 3.478401 2.240687 3.332314 3.340666 2.927356 21 22 23 21 O 0.000000 22 H 2.948289 0.000000 23 H 4.524691 2.698540 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 -0.246909 -0.670197 -1.093254 2 6 0 1.182076 1.361345 0.401495 3 6 0 1.346496 -1.334013 0.192436 4 6 0 -0.281067 0.739648 -1.044325 5 6 0 0.739440 0.608180 1.490862 6 1 0 0.182786 1.063978 2.321623 7 6 0 0.848599 -0.808267 1.380786 8 1 0 0.369641 -1.452366 2.132966 9 1 0 1.252815 -2.410807 -0.026695 10 1 0 0.959191 2.442092 0.367229 11 6 0 2.417077 -0.615578 -0.543628 12 1 0 3.401323 -0.973379 -0.130124 13 1 0 2.397840 -0.908442 -1.627511 14 6 0 2.332295 0.899297 -0.414236 15 1 0 3.269818 1.266552 0.093412 16 1 0 2.325016 1.380498 -1.427589 17 6 0 -1.379866 -1.163239 -0.265117 18 8 0 -2.105735 -0.060474 0.224316 19 6 0 -1.481525 1.111037 -0.246356 20 8 0 -1.790163 -2.263594 0.067714 21 8 0 -2.016736 2.162709 0.063946 22 1 0 0.134356 1.405168 -1.804569 23 1 0 0.148583 -1.291699 -1.898525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532994 0.8839256 0.6679012 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4687805325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.014955 0.004534 -0.009092 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495973247646E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9989 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 0.001661159 0.001079511 -0.001196902 2 6 -0.001010838 0.001233693 -0.007959772 3 6 -0.000618014 0.002028769 -0.001352788 4 6 -0.003844333 0.004130051 0.001314954 5 6 -0.009744544 0.015048894 0.023679774 6 1 0.000036663 0.000187842 0.001090077 7 6 0.007066490 -0.018708285 -0.020349273 8 1 0.000572573 -0.000211757 0.000305986 9 1 0.000773496 0.001624622 -0.000732302 10 1 0.000270291 -0.000000631 0.000535244 11 6 0.000208482 -0.003652779 0.002779046 12 1 0.000619023 -0.000931573 0.000272582 13 1 0.000392416 -0.000200280 0.000191739 14 6 0.005731839 0.001368516 0.004890420 15 1 0.000339357 -0.000293855 -0.000080218 16 1 -0.001368975 0.000342201 -0.000420934 17 6 -0.002666110 0.000494144 -0.001430631 18 8 -0.000065274 -0.000208894 -0.000134794 19 6 0.000010582 -0.001173072 -0.000312691 20 8 -0.001260550 0.000581463 0.000752325 21 8 0.000831518 -0.001279827 -0.001360179 22 1 0.000761848 -0.000227591 -0.001735817 23 1 0.001302899 -0.001231163 0.001254152 ------------------------------------------------------------------- Cartesian Forces: Max 0.023679774 RMS 0.005279013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024506609 RMS 0.002342103 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07859 -0.00267 0.00387 0.00707 0.00793 Eigenvalues --- 0.01031 0.01230 0.01564 0.01710 0.01917 Eigenvalues --- 0.01920 0.02322 0.02419 0.02773 0.02977 Eigenvalues --- 0.03138 0.03325 0.03441 0.03631 0.03785 Eigenvalues --- 0.03921 0.03985 0.04182 0.04293 0.04593 Eigenvalues --- 0.06025 0.06167 0.06263 0.06692 0.07055 Eigenvalues --- 0.07946 0.09297 0.09499 0.09848 0.10185 Eigenvalues --- 0.11755 0.12686 0.15146 0.16647 0.21869 Eigenvalues --- 0.22939 0.26094 0.26475 0.29865 0.32040 Eigenvalues --- 0.33121 0.38887 0.39834 0.39948 0.40112 Eigenvalues --- 0.40466 0.40525 0.40785 0.40966 0.41155 Eigenvalues --- 0.41598 0.44312 0.46097 0.58138 0.75191 Eigenvalues --- 0.83588 0.94710 0.96374 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.63265 0.54717 0.19384 -0.14100 -0.12305 D68 R9 D38 D69 D53 1 0.11693 -0.10956 0.10336 0.10278 -0.10162 RFO step: Lambda0=1.966648931D-04 Lambda=-5.12980537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07775784 RMS(Int)= 0.00298943 Iteration 2 RMS(Cart)= 0.00390176 RMS(Int)= 0.00076024 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00076022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06734 0.00084 0.00000 0.03415 0.03427 4.10162 R2 2.66661 -0.00121 0.00000 -0.01882 -0.01942 2.64718 R3 2.81086 0.00280 0.00000 0.01848 0.01833 2.82919 R4 2.06243 0.00085 0.00000 0.00357 0.00357 2.06601 R5 4.06080 0.00084 0.00000 0.14294 0.14258 4.20337 R6 2.63879 -0.00295 0.00000 -0.00615 -0.00627 2.63253 R7 2.08630 -0.00027 0.00000 -0.00638 -0.00638 2.07992 R8 2.80413 0.00343 0.00000 0.03843 0.03908 2.84321 R9 2.62970 0.00141 0.00000 0.00112 0.00112 2.63082 R10 2.08409 0.00016 0.00000 0.00104 0.00104 2.08512 R11 2.80552 0.00476 0.00000 0.00334 0.00303 2.80854 R12 2.81295 0.00082 0.00000 0.00083 0.00079 2.81375 R13 2.06445 -0.00020 0.00000 -0.00362 -0.00362 2.06083 R14 2.07679 -0.00101 0.00000 0.00444 0.00444 2.08123 R15 2.69268 -0.02451 0.00000 -0.10991 -0.11004 2.58264 R16 2.07873 -0.00043 0.00000 0.00472 0.00472 2.08345 R17 2.12772 0.00018 0.00000 -0.00025 -0.00025 2.12747 R18 2.12200 -0.00002 0.00000 0.00120 0.00120 2.12320 R19 2.87759 -0.00296 0.00000 0.00538 0.00585 2.88344 R20 2.13090 0.00032 0.00000 0.00083 0.00083 2.13173 R21 2.11994 -0.00004 0.00000 -0.00191 -0.00191 2.11803 R22 2.66077 0.00037 0.00000 0.00274 0.00298 2.66375 R23 2.30663 0.00118 0.00000 0.00033 0.00033 2.30696 R24 2.66150 0.00013 0.00000 0.00395 0.00426 2.66576 R25 2.30574 0.00190 0.00000 0.00205 0.00205 2.30779 A1 1.88110 -0.00130 0.00000 -0.00991 -0.01155 1.86955 A2 1.70024 0.00203 0.00000 0.08789 0.08793 1.78816 A3 1.56764 0.00014 0.00000 -0.04056 -0.04021 1.52743 A4 1.86861 -0.00056 0.00000 -0.00535 -0.00494 1.86367 A5 2.21843 0.00049 0.00000 -0.00792 -0.00931 2.20912 A6 2.09214 -0.00027 0.00000 0.00144 0.00214 2.09429 A7 1.72442 -0.00214 0.00000 -0.00481 -0.00506 1.71936 A8 1.69599 -0.00071 0.00000 0.00815 0.00841 1.70441 A9 1.63868 0.00336 0.00000 0.00003 -0.00080 1.63788 A10 2.08084 0.00225 0.00000 0.04277 0.04279 2.12363 A11 2.10206 -0.00147 0.00000 -0.04845 -0.04937 2.05269 A12 2.03112 -0.00099 0.00000 0.00394 0.00493 2.03605 A13 1.69986 -0.00196 0.00000 0.00597 0.00704 1.70690 A14 1.69064 -0.00043 0.00000 0.01140 0.01173 1.70237 A15 1.65935 0.00287 0.00000 -0.01657 -0.01811 1.64124 A16 2.10385 0.00097 0.00000 -0.01742 -0.01764 2.08621 A17 2.09275 -0.00060 0.00000 0.01108 0.01006 2.10280 A18 2.02109 -0.00052 0.00000 0.00604 0.00741 2.02850 A19 1.87119 -0.00118 0.00000 -0.00109 -0.00206 1.86913 A20 1.86229 0.00067 0.00000 0.01342 0.01347 1.87576 A21 2.18379 0.00171 0.00000 0.04670 0.04612 2.22990 A22 1.68730 0.00122 0.00000 0.00943 0.01017 1.69747 A23 1.60386 -0.00078 0.00000 -0.05623 -0.05582 1.54804 A24 2.12672 -0.00208 0.00000 -0.03610 -0.03692 2.08980 A25 2.12538 -0.00230 0.00000 -0.02541 -0.02512 2.10026 A26 2.03937 0.00535 0.00000 0.03452 0.03390 2.07327 A27 2.10538 -0.00301 0.00000 -0.00768 -0.00737 2.09800 A28 2.05889 0.00097 0.00000 0.01582 0.01536 2.07425 A29 2.11589 -0.00039 0.00000 -0.02256 -0.02240 2.09348 A30 2.08964 -0.00038 0.00000 0.00873 0.00900 2.09864 A31 1.86973 0.00147 0.00000 0.00976 0.01134 1.88107 A32 1.91771 0.00088 0.00000 0.00147 0.00245 1.92016 A33 1.98137 -0.00225 0.00000 -0.01027 -0.01449 1.96688 A34 1.86145 -0.00049 0.00000 -0.00161 -0.00228 1.85918 A35 1.91091 -0.00088 0.00000 -0.00008 0.00117 1.91209 A36 1.91827 0.00135 0.00000 0.00139 0.00265 1.92092 A37 1.98192 -0.00193 0.00000 0.00285 -0.00046 1.98146 A38 1.87085 0.00077 0.00000 -0.01520 -0.01460 1.85624 A39 1.93690 0.00005 0.00000 -0.01256 -0.01114 1.92575 A40 1.89227 0.00038 0.00000 0.00185 0.00296 1.89523 A41 1.92872 0.00084 0.00000 0.00949 0.01028 1.93900 A42 1.84664 0.00003 0.00000 0.01397 0.01334 1.85997 A43 1.90349 -0.00001 0.00000 -0.00244 -0.00287 1.90062 A44 2.35555 -0.00062 0.00000 -0.01182 -0.01169 2.34386 A45 2.02413 0.00063 0.00000 0.01435 0.01447 2.03861 A46 1.88265 -0.00021 0.00000 0.00150 0.00160 1.88425 A47 1.90609 0.00017 0.00000 -0.00659 -0.00678 1.89931 A48 2.35340 -0.00091 0.00000 -0.00344 -0.00334 2.35006 A49 2.02367 0.00074 0.00000 0.01000 0.01009 2.03376 D1 1.06801 -0.00191 0.00000 0.03807 0.03860 1.10660 D2 -3.08371 -0.00144 0.00000 0.02402 0.02472 -3.05898 D3 -1.04526 -0.00153 0.00000 0.02903 0.03078 -1.01448 D4 -0.86301 -0.00176 0.00000 0.01201 0.01185 -0.85116 D5 1.26846 -0.00129 0.00000 -0.00204 -0.00202 1.26644 D6 -2.97628 -0.00137 0.00000 0.00297 0.00404 -2.97225 D7 -2.95954 -0.00165 0.00000 0.01027 0.01069 -2.94885 D8 -0.82806 -0.00118 0.00000 -0.00378 -0.00319 -0.83125 D9 1.21038 -0.00127 0.00000 0.00123 0.00287 1.21325 D10 -0.07415 0.00049 0.00000 -0.06834 -0.06739 -0.14153 D11 -1.86675 -0.00068 0.00000 -0.08359 -0.08318 -1.94993 D12 1.75988 -0.00063 0.00000 -0.11989 -0.12097 1.63891 D13 1.73924 0.00202 0.00000 0.02420 0.02480 1.76404 D14 -0.05337 0.00086 0.00000 0.00894 0.00901 -0.04436 D15 -2.70992 0.00090 0.00000 -0.02735 -0.02879 -2.73871 D16 -1.88568 0.00115 0.00000 -0.00077 0.00048 -1.88520 D17 2.60490 -0.00001 0.00000 -0.01602 -0.01531 2.58959 D18 -0.05166 0.00003 0.00000 -0.05232 -0.05310 -0.10476 D19 1.98057 -0.00131 0.00000 0.01245 0.01193 1.99250 D20 -1.15520 -0.00121 0.00000 -0.00973 -0.01007 -1.16527 D21 0.03930 -0.00053 0.00000 -0.00887 -0.00894 0.03036 D22 -3.09647 -0.00043 0.00000 -0.03106 -0.03093 -3.12740 D23 -2.66067 0.00000 0.00000 0.01683 0.01706 -2.64360 D24 0.48675 0.00010 0.00000 -0.00535 -0.00493 0.48181 D25 -0.94955 0.00228 0.00000 0.09317 0.09306 -0.85649 D26 0.96728 0.00317 0.00000 0.11081 0.11083 1.07811 D27 3.10316 0.00108 0.00000 0.06633 0.06617 -3.11385 D28 -3.06417 0.00063 0.00000 0.04775 0.04751 -3.01666 D29 -1.14735 0.00152 0.00000 0.06539 0.06529 -1.08206 D30 0.98854 -0.00057 0.00000 0.02091 0.02063 1.00916 D31 1.17322 0.00114 0.00000 0.04258 0.04143 1.21465 D32 3.09005 0.00203 0.00000 0.06022 0.05921 -3.13393 D33 -1.05725 -0.00006 0.00000 0.01574 0.01455 -1.04270 D34 -1.81502 0.00110 0.00000 -0.02657 -0.02691 -1.84194 D35 1.15453 0.00110 0.00000 -0.01774 -0.01797 1.13656 D36 -0.01071 -0.00039 0.00000 -0.00738 -0.00712 -0.01782 D37 2.95885 -0.00039 0.00000 0.00144 0.00183 2.96068 D38 2.72593 -0.00118 0.00000 -0.01107 -0.01087 2.71506 D39 -0.58770 -0.00118 0.00000 -0.00224 -0.00193 -0.58962 D40 -1.19673 0.00008 0.00000 0.10903 0.10942 -1.08731 D41 2.99702 0.00025 0.00000 0.11531 0.11583 3.11286 D42 0.98843 -0.00025 0.00000 0.11386 0.11387 1.10230 D43 0.59366 -0.00066 0.00000 0.09365 0.09379 0.68746 D44 -1.49577 -0.00049 0.00000 0.09994 0.10020 -1.39557 D45 2.77883 -0.00099 0.00000 0.09848 0.09824 2.87706 D46 -2.94182 -0.00070 0.00000 0.09921 0.09956 -2.84226 D47 1.25194 -0.00053 0.00000 0.10550 0.10597 1.35791 D48 -0.75665 -0.00103 0.00000 0.10404 0.10400 -0.65265 D49 -1.12519 -0.00208 0.00000 -0.00276 -0.00224 -1.12743 D50 1.80886 -0.00105 0.00000 0.00929 0.00986 1.81872 D51 -2.91427 -0.00059 0.00000 -0.01552 -0.01579 -2.93007 D52 0.01978 0.00045 0.00000 -0.00347 -0.00370 0.01608 D53 0.62408 -0.00004 0.00000 -0.01603 -0.01693 0.60715 D54 -2.72505 0.00100 0.00000 -0.00399 -0.00484 -2.72989 D55 -2.97346 -0.00064 0.00000 0.12513 0.12493 -2.84853 D56 -0.95784 0.00004 0.00000 0.12932 0.12978 -0.82806 D57 1.19807 0.00084 0.00000 0.12484 0.12470 1.32277 D58 1.53744 0.00004 0.00000 0.12585 0.12570 1.66314 D59 -2.73013 0.00072 0.00000 0.13005 0.13056 -2.59957 D60 -0.57421 0.00153 0.00000 0.12557 0.12547 -0.44874 D61 -1.22550 0.00024 0.00000 0.13061 0.13015 -1.09535 D62 0.79012 0.00092 0.00000 0.13481 0.13500 0.92512 D63 2.94603 0.00172 0.00000 0.13033 0.12992 3.07595 D64 0.05107 -0.00088 0.00000 -0.00640 -0.00645 0.04462 D65 -3.08166 -0.00067 0.00000 -0.00259 -0.00236 -3.08402 D66 -1.87320 -0.00021 0.00000 -0.01182 -0.01133 -1.88452 D67 1.27726 0.00000 0.00000 -0.00800 -0.00724 1.27002 D68 2.72706 0.00033 0.00000 0.05598 0.05445 2.78151 D69 -0.40567 0.00054 0.00000 0.05979 0.05854 -0.34713 D70 -0.03214 0.00067 0.00000 -0.02944 -0.02952 -0.06166 D71 -2.96942 -0.00035 0.00000 -0.03742 -0.03779 -3.00721 D72 2.93951 0.00073 0.00000 -0.02264 -0.02245 2.91706 D73 0.00223 -0.00028 0.00000 -0.03062 -0.03073 -0.02850 D74 -0.01845 -0.00054 0.00000 -0.15474 -0.15403 -0.17248 D75 2.05875 -0.00052 0.00000 -0.17079 -0.17062 1.88814 D76 -2.20798 0.00020 0.00000 -0.14777 -0.14702 -2.35500 D77 -2.10680 -0.00032 0.00000 -0.16037 -0.15976 -2.26657 D78 -0.02960 -0.00029 0.00000 -0.17643 -0.17635 -0.20595 D79 1.98685 0.00042 0.00000 -0.15341 -0.15275 1.83410 D80 2.13716 0.00001 0.00000 -0.15918 -0.15923 1.97793 D81 -2.06882 0.00003 0.00000 -0.17523 -0.17582 -2.24464 D82 -0.05237 0.00075 0.00000 -0.15221 -0.15222 -0.20459 D83 -0.00708 -0.00004 0.00000 0.00463 0.00470 -0.00238 D84 3.12993 -0.00012 0.00000 0.02200 0.02225 -3.13100 D85 -0.02644 0.00059 0.00000 0.00140 0.00132 -0.02512 D86 3.10817 0.00042 0.00000 -0.00167 -0.00199 3.10618 Item Value Threshold Converged? Maximum Force 0.024507 0.000450 NO RMS Force 0.002342 0.000300 NO Maximum Displacement 0.300040 0.001800 NO RMS Displacement 0.077823 0.001200 NO Predicted change in Energy=-4.075321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742487 0.335304 0.177970 2 6 0 0.953605 -0.333504 -0.834687 3 6 0 -0.064011 1.546314 0.831551 4 6 0 -1.217355 -0.732864 -0.560660 5 6 0 0.866365 0.983523 -1.280200 6 1 0 1.030476 1.223419 -2.342491 7 6 0 0.388009 1.937012 -0.425897 8 1 0 0.189208 2.958771 -0.789248 9 1 0 -0.633193 2.260374 1.450937 10 1 0 1.169525 -1.163774 -1.524222 11 6 0 0.595484 0.428728 1.556057 12 1 0 1.356791 0.874335 2.255549 13 1 0 -0.153546 -0.107986 2.198905 14 6 0 1.281483 -0.558499 0.616373 15 1 0 2.398076 -0.430611 0.713259 16 1 0 1.054538 -1.616792 0.907462 17 6 0 -2.431448 1.238062 -0.797631 18 8 0 -2.339038 0.673472 -2.085909 19 6 0 -1.624951 -0.538433 -1.979497 20 8 0 -3.034070 2.295425 -0.701913 21 8 0 -1.485948 -1.181704 -3.008227 22 1 0 -0.963120 -1.731167 -0.202833 23 1 0 -2.067889 0.308154 1.221351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.956635 0.000000 3 C 2.170482 2.710278 0.000000 4 C 1.400829 2.224330 2.909141 0.000000 5 C 3.058195 1.393073 2.375253 2.793852 0.000000 6 H 3.851077 2.168731 3.372937 3.471989 1.101338 7 C 2.732972 2.375342 1.392172 3.118267 1.366675 8 H 3.398461 3.380155 2.164751 3.957126 2.145037 9 H 2.560639 3.803973 1.103399 3.653387 3.367215 10 H 3.691139 1.100648 3.796821 2.609852 2.182277 11 C 2.715503 2.534740 1.486216 3.019300 2.902675 12 H 3.769936 3.342304 2.120850 4.140091 3.571269 13 H 2.608719 3.237178 2.148111 3.022806 3.786262 14 C 3.183626 1.504561 2.507368 2.767671 2.479343 15 H 4.244694 2.119449 3.159762 3.845201 2.884404 16 H 3.488006 2.166125 3.355913 2.845734 3.403367 17 C 1.497143 3.732261 2.890330 2.326956 3.342638 18 O 2.365455 3.663475 3.801206 2.358461 3.319624 19 C 2.330643 2.828698 3.832061 1.488972 3.002003 20 O 2.506881 4.778122 3.425482 3.534252 4.155587 21 O 3.538216 3.375668 4.920150 2.502835 3.634234 22 H 2.241144 2.454900 3.552496 1.090543 3.446342 23 H 1.093283 3.710586 2.387574 2.232194 3.914553 6 7 8 9 10 6 H 0.000000 7 C 2.143668 0.000000 8 H 2.476235 1.102515 0.000000 9 H 4.270031 2.161001 2.486470 0.000000 10 H 2.527368 3.381118 4.300766 4.881204 0.000000 11 C 4.002428 2.499221 3.473706 2.208081 3.514784 12 H 4.622804 3.042692 3.870260 2.555101 4.298328 13 H 4.878404 3.371184 4.295526 2.529554 4.089850 14 C 3.463108 2.848192 3.942084 3.508351 2.227339 15 H 3.734134 3.308123 4.315615 4.119971 2.655784 16 H 4.316199 3.853780 4.956148 4.263357 2.476193 17 C 3.791005 2.928490 3.135084 3.055307 4.389050 18 O 3.423726 3.433505 3.646362 4.235262 4.000122 19 C 3.207364 3.548733 4.115618 4.537046 2.899556 20 O 4.512342 3.451850 3.291988 3.224934 5.505676 21 O 3.544039 4.461673 4.987339 5.697300 3.042060 22 H 4.157180 3.915462 4.864901 4.333152 2.572194 23 H 4.810254 3.376098 4.020295 2.433562 4.492838 11 12 13 14 15 11 C 0.000000 12 H 1.125808 0.000000 13 H 1.123549 1.802576 0.000000 14 C 1.525850 2.178436 2.183272 0.000000 15 H 2.167513 2.272844 2.970186 1.128061 0.000000 16 H 2.194438 2.848581 2.324605 1.120813 1.802730 17 C 3.918824 4.879032 3.997488 4.360378 5.328373 18 O 4.683506 5.705064 4.873056 4.682761 5.612004 19 C 4.285542 5.368642 4.450771 3.896961 4.842242 20 O 4.664402 5.481399 4.742209 5.339172 6.240368 21 O 5.268637 6.325804 5.481093 4.602693 5.431320 22 H 3.191878 4.267818 3.009729 2.661671 3.718644 23 H 2.687028 3.621955 2.189404 3.512176 4.555082 16 17 18 19 20 16 H 0.000000 17 C 4.817637 0.000000 18 O 5.071679 1.409596 0.000000 19 C 4.083754 2.281048 1.410659 0.000000 20 O 5.883217 1.220792 2.242598 3.413004 0.000000 21 O 4.687855 3.411154 2.240560 1.221230 4.450415 22 H 2.305814 3.365426 3.349838 2.239904 4.555366 23 H 3.681507 2.252375 3.338405 3.340409 2.929453 21 22 23 21 O 0.000000 22 H 2.906113 0.000000 23 H 4.521909 2.721699 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 -0.304039 -0.688894 -1.047571 2 6 0 1.235971 1.340579 0.452861 3 6 0 1.390409 -1.346974 0.138502 4 6 0 -0.307171 0.711670 -1.020512 5 6 0 0.858392 0.517076 1.511128 6 1 0 0.335046 0.937842 2.384060 7 6 0 0.972267 -0.836934 1.364536 8 1 0 0.564593 -1.514863 2.132490 9 1 0 1.296026 -2.427975 -0.061539 10 1 0 1.010850 2.417955 0.450114 11 6 0 2.385908 -0.611323 -0.684079 12 1 0 3.402749 -1.036778 -0.455023 13 1 0 2.198544 -0.801189 -1.775504 14 6 0 2.385639 0.889018 -0.406245 15 1 0 3.326295 1.150229 0.158960 16 1 0 2.412801 1.476041 -1.360649 17 6 0 -1.469690 -1.139741 -0.223295 18 8 0 -2.164735 -0.005653 0.243309 19 6 0 -1.499562 1.141058 -0.238934 20 8 0 -1.919073 -2.229714 0.093478 21 8 0 -1.997439 2.219735 0.043873 22 1 0 0.140428 1.394624 -1.743362 23 1 0 0.073907 -1.324044 -1.853182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492691 0.8464102 0.6470522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5783849099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.006330 -0.012145 0.009448 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488888223665E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 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 -0.003601852 0.000651180 -0.003136584 2 6 0.003651858 0.000372343 0.012076950 3 6 0.000199549 0.006757786 0.003504424 4 6 0.000059834 -0.000325823 -0.004365444 5 6 0.013550855 -0.031493872 -0.026129159 6 1 0.000604523 -0.000460526 -0.001256348 7 6 -0.017898509 0.026695882 0.022385180 8 1 -0.000144576 0.000784260 0.000412717 9 1 0.000160620 -0.000427421 0.000000581 10 1 -0.001010966 0.000995410 0.000031977 11 6 0.000651850 -0.004912222 -0.001964535 12 1 0.000432915 -0.000868933 -0.000567053 13 1 0.001026330 -0.000098636 0.000222608 14 6 -0.000126704 0.000918689 -0.007788271 15 1 -0.000804278 -0.000820513 0.000217707 16 1 -0.001503675 0.001164411 0.000566677 17 6 0.000608272 -0.002033931 0.001838927 18 8 -0.000420271 0.000803002 0.001176725 19 6 0.001872039 0.001700138 0.000383253 20 8 0.001002624 -0.002124861 -0.001401730 21 8 -0.000501617 0.001863455 0.001526764 22 1 0.001279269 0.000224510 0.001996389 23 1 0.000911910 0.000635672 0.000268246 ------------------------------------------------------------------- Cartesian Forces: Max 0.031493872 RMS 0.007413285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035967556 RMS 0.003288261 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08056 -0.00711 0.00384 0.00706 0.00819 Eigenvalues --- 0.01030 0.01195 0.01573 0.01742 0.01912 Eigenvalues --- 0.01926 0.02333 0.02450 0.02776 0.02972 Eigenvalues --- 0.03152 0.03344 0.03458 0.03619 0.03786 Eigenvalues --- 0.03908 0.04046 0.04195 0.04294 0.04574 Eigenvalues --- 0.05973 0.06226 0.06329 0.06714 0.07065 Eigenvalues --- 0.07904 0.09238 0.09655 0.09848 0.10239 Eigenvalues --- 0.11772 0.12699 0.15133 0.16271 0.21882 Eigenvalues --- 0.22919 0.25930 0.28121 0.29909 0.32309 Eigenvalues --- 0.33507 0.38673 0.39827 0.39930 0.40107 Eigenvalues --- 0.40469 0.40525 0.40784 0.40972 0.41270 Eigenvalues --- 0.41575 0.44253 0.46028 0.57827 0.75027 Eigenvalues --- 0.83337 0.94712 0.96382 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.62266 0.55477 0.19728 -0.14735 -0.12372 D68 A23 R9 D69 D53 1 0.12003 -0.11051 -0.10963 0.10845 -0.10564 RFO step: Lambda0=9.031918417D-04 Lambda=-1.04047223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.06038117 RMS(Int)= 0.00173208 Iteration 2 RMS(Cart)= 0.00252720 RMS(Int)= 0.00057239 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00057239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10162 0.00125 0.00000 -0.07796 -0.07781 4.02381 R2 2.64718 0.00078 0.00000 0.00719 0.00796 2.65514 R3 2.82919 -0.00358 0.00000 -0.01069 -0.01086 2.81833 R4 2.06601 -0.00003 0.00000 0.00248 0.00248 2.06848 R5 4.20337 -0.00139 0.00000 -0.16660 -0.16599 4.03738 R6 2.63253 -0.00440 0.00000 0.00162 0.00177 2.63429 R7 2.07992 -0.00097 0.00000 0.00166 0.00166 2.08158 R8 2.84321 -0.00661 0.00000 -0.06138 -0.06226 2.78094 R9 2.63082 -0.00187 0.00000 0.00269 0.00246 2.63328 R10 2.08512 -0.00036 0.00000 -0.00109 -0.00109 2.08403 R11 2.80854 0.00453 0.00000 0.01098 0.01116 2.81970 R12 2.81375 -0.00174 0.00000 -0.01260 -0.01252 2.80123 R13 2.06083 0.00075 0.00000 0.00350 0.00350 2.06433 R14 2.08123 0.00120 0.00000 -0.00329 -0.00329 2.07793 R15 2.58264 0.03597 0.00000 0.12203 0.12192 2.70456 R16 2.08345 0.00062 0.00000 -0.00362 -0.00362 2.07984 R17 2.12747 -0.00040 0.00000 -0.00247 -0.00247 2.12500 R18 2.12320 -0.00051 0.00000 0.00093 0.00093 2.12413 R19 2.88344 0.00146 0.00000 -0.01282 -0.01387 2.86957 R20 2.13173 -0.00087 0.00000 -0.00007 -0.00007 2.13165 R21 2.11803 -0.00065 0.00000 0.00103 0.00103 2.11906 R22 2.66375 -0.00141 0.00000 0.00012 0.00015 2.66391 R23 2.30696 -0.00245 0.00000 -0.00336 -0.00336 2.30360 R24 2.66576 -0.00003 0.00000 -0.00251 -0.00231 2.66345 R25 2.30779 -0.00232 0.00000 -0.00327 -0.00327 2.30452 A1 1.86955 0.00061 0.00000 -0.04184 -0.04264 1.82691 A2 1.78816 -0.00034 0.00000 0.10839 0.10941 1.89757 A3 1.52743 -0.00031 0.00000 -0.02388 -0.02643 1.50100 A4 1.86367 0.00067 0.00000 -0.01005 -0.00969 1.85398 A5 2.20912 -0.00148 0.00000 -0.02495 -0.02546 2.18366 A6 2.09429 0.00083 0.00000 0.01967 0.01906 2.11335 A7 1.71936 -0.00023 0.00000 -0.02789 -0.02849 1.69087 A8 1.70441 0.00079 0.00000 -0.00581 -0.00587 1.69854 A9 1.63788 -0.00164 0.00000 0.03868 0.03818 1.67605 A10 2.12363 -0.00309 0.00000 -0.02182 -0.02225 2.10138 A11 2.05269 0.00327 0.00000 0.01284 0.01327 2.06596 A12 2.03605 0.00029 0.00000 0.00839 0.00847 2.04452 A13 1.70690 0.00017 0.00000 -0.03563 -0.03626 1.67064 A14 1.70237 0.00156 0.00000 0.03166 0.03215 1.73452 A15 1.64124 -0.00296 0.00000 0.00976 0.00952 1.65076 A16 2.08621 -0.00103 0.00000 -0.00206 -0.00152 2.08469 A17 2.10280 -0.00061 0.00000 -0.00671 -0.00654 2.09626 A18 2.02850 0.00213 0.00000 0.00721 0.00649 2.03499 A19 1.86913 0.00322 0.00000 0.06106 0.06132 1.93045 A20 1.87576 -0.00063 0.00000 0.01065 0.01011 1.88586 A21 2.22990 -0.00199 0.00000 -0.01662 -0.01582 2.21408 A22 1.69747 -0.00059 0.00000 0.00565 0.00378 1.70125 A23 1.54804 -0.00212 0.00000 -0.07009 -0.06925 1.47879 A24 2.08980 0.00258 0.00000 0.01069 0.01037 2.10017 A25 2.10026 0.00082 0.00000 0.02557 0.02583 2.12609 A26 2.07327 -0.00321 0.00000 -0.02751 -0.02800 2.04527 A27 2.09800 0.00236 0.00000 0.00327 0.00341 2.10142 A28 2.07425 -0.00431 0.00000 -0.01285 -0.01391 2.06034 A29 2.09348 0.00143 0.00000 0.01742 0.01780 2.11128 A30 2.09864 0.00297 0.00000 0.00006 0.00039 2.09903 A31 1.88107 -0.00021 0.00000 0.00773 0.00772 1.88879 A32 1.92016 -0.00047 0.00000 -0.01155 -0.01083 1.90933 A33 1.96688 0.00284 0.00000 0.02307 0.02200 1.98888 A34 1.85918 0.00034 0.00000 0.00037 0.00016 1.85934 A35 1.91209 -0.00069 0.00000 -0.00715 -0.00670 1.90539 A36 1.92092 -0.00191 0.00000 -0.01326 -0.01329 1.90763 A37 1.98146 0.00300 0.00000 -0.00618 -0.00857 1.97289 A38 1.85624 -0.00069 0.00000 0.00394 0.00488 1.86112 A39 1.92575 -0.00048 0.00000 0.01536 0.01580 1.94155 A40 1.89523 0.00005 0.00000 0.00293 0.00347 1.89870 A41 1.93900 -0.00255 0.00000 -0.01535 -0.01440 1.92459 A42 1.85997 0.00064 0.00000 0.00038 -0.00007 1.85991 A43 1.90062 0.00003 0.00000 0.00486 0.00461 1.90522 A44 2.34386 0.00140 0.00000 0.00981 0.00993 2.35379 A45 2.03861 -0.00143 0.00000 -0.01477 -0.01467 2.02394 A46 1.88425 0.00031 0.00000 0.00160 0.00174 1.88599 A47 1.89931 -0.00037 0.00000 -0.00630 -0.00617 1.89314 A48 2.35006 0.00110 0.00000 0.01188 0.01181 2.36186 A49 2.03376 -0.00073 0.00000 -0.00563 -0.00570 2.02806 D1 1.10660 0.00239 0.00000 0.06490 0.06348 1.17009 D2 -3.05898 0.00173 0.00000 0.06190 0.06035 -2.99864 D3 -1.01448 0.00359 0.00000 0.07572 0.07420 -0.94029 D4 -0.85116 0.00157 0.00000 0.04547 0.04577 -0.80539 D5 1.26644 0.00091 0.00000 0.04247 0.04264 1.30907 D6 -2.97225 0.00277 0.00000 0.05628 0.05648 -2.91576 D7 -2.94885 0.00081 0.00000 0.02228 0.02252 -2.92633 D8 -0.83125 0.00016 0.00000 0.01928 0.01939 -0.81186 D9 1.21325 0.00202 0.00000 0.03309 0.03324 1.24649 D10 -0.14153 0.00055 0.00000 -0.04937 -0.05018 -0.19171 D11 -1.94993 0.00018 0.00000 -0.08420 -0.08464 -2.03457 D12 1.63891 -0.00051 0.00000 -0.09979 -0.09993 1.53898 D13 1.76404 0.00071 0.00000 0.05093 0.05045 1.81449 D14 -0.04436 0.00034 0.00000 0.01609 0.01599 -0.02837 D15 -2.73871 -0.00035 0.00000 0.00051 0.00070 -2.73801 D16 -1.88520 0.00113 0.00000 0.02697 0.02654 -1.85866 D17 2.58959 0.00076 0.00000 -0.00786 -0.00793 2.58166 D18 -0.10476 0.00007 0.00000 -0.02344 -0.02322 -0.12798 D19 1.99250 0.00016 0.00000 -0.02086 -0.02063 1.97186 D20 -1.16527 0.00047 0.00000 -0.02938 -0.02953 -1.19480 D21 0.03036 -0.00061 0.00000 -0.01618 -0.01607 0.01430 D22 -3.12740 -0.00030 0.00000 -0.02470 -0.02497 3.13081 D23 -2.64360 -0.00018 0.00000 0.02065 0.02171 -2.62190 D24 0.48181 0.00012 0.00000 0.01213 0.01281 0.49462 D25 -0.85649 -0.00446 0.00000 0.00772 0.00714 -0.84936 D26 1.07811 -0.00454 0.00000 0.03679 0.03662 1.11473 D27 -3.11385 -0.00225 0.00000 0.03847 0.03907 -3.07478 D28 -3.01666 -0.00138 0.00000 0.03939 0.03862 -2.97804 D29 -1.08206 -0.00146 0.00000 0.06846 0.06811 -1.01395 D30 1.00916 0.00083 0.00000 0.07013 0.07056 1.07973 D31 1.21465 -0.00149 0.00000 0.02446 0.02351 1.23816 D32 -3.13393 -0.00157 0.00000 0.05353 0.05299 -3.08094 D33 -1.04270 0.00072 0.00000 0.05521 0.05544 -0.98726 D34 -1.84194 -0.00065 0.00000 -0.00198 -0.00280 -1.84473 D35 1.13656 -0.00071 0.00000 0.00748 0.00624 1.14280 D36 -0.01782 -0.00082 0.00000 -0.03476 -0.03475 -0.05257 D37 2.96068 -0.00088 0.00000 -0.02531 -0.02572 2.93496 D38 2.71506 0.00060 0.00000 -0.03413 -0.03391 2.68115 D39 -0.58962 0.00055 0.00000 -0.02468 -0.02488 -0.61450 D40 -1.08731 0.00134 0.00000 0.09620 0.09639 -0.99092 D41 3.11286 -0.00001 0.00000 0.09356 0.09387 -3.07646 D42 1.10230 -0.00015 0.00000 0.08329 0.08316 1.18547 D43 0.68746 0.00076 0.00000 0.08781 0.08760 0.77506 D44 -1.39557 -0.00059 0.00000 0.08516 0.08509 -1.31048 D45 2.87706 -0.00073 0.00000 0.07490 0.07438 2.95144 D46 -2.84226 0.00126 0.00000 0.08118 0.08111 -2.76115 D47 1.35791 -0.00009 0.00000 0.07853 0.07859 1.43650 D48 -0.65265 -0.00023 0.00000 0.06827 0.06788 -0.58477 D49 -1.12743 0.00053 0.00000 -0.01878 -0.01826 -1.14569 D50 1.81872 0.00137 0.00000 0.00782 0.00811 1.82683 D51 -2.93007 -0.00114 0.00000 -0.03373 -0.03358 -2.96364 D52 0.01608 -0.00030 0.00000 -0.00713 -0.00721 0.00887 D53 0.60715 -0.00302 0.00000 -0.03086 -0.03058 0.57657 D54 -2.72989 -0.00218 0.00000 -0.00427 -0.00421 -2.73410 D55 -2.84853 -0.00132 0.00000 0.04607 0.04539 -2.80314 D56 -0.82806 -0.00128 0.00000 0.04469 0.04409 -0.78397 D57 1.32277 -0.00209 0.00000 0.03534 0.03430 1.35707 D58 1.66314 0.00042 0.00000 0.08326 0.08333 1.74648 D59 -2.59957 0.00046 0.00000 0.08187 0.08203 -2.51754 D60 -0.44874 -0.00035 0.00000 0.07252 0.07224 -0.37650 D61 -1.09535 -0.00074 0.00000 0.08792 0.08789 -1.00746 D62 0.92512 -0.00070 0.00000 0.08654 0.08659 1.01170 D63 3.07595 -0.00150 0.00000 0.07719 0.07680 -3.13044 D64 0.04462 -0.00002 0.00000 -0.01129 -0.01114 0.03348 D65 -3.08402 0.00086 0.00000 -0.00519 -0.00527 -3.08929 D66 -1.88452 -0.00311 0.00000 -0.08203 -0.08195 -1.96648 D67 1.27002 -0.00222 0.00000 -0.07594 -0.07608 1.19394 D68 2.78151 -0.00069 0.00000 -0.00550 -0.00500 2.77651 D69 -0.34713 0.00019 0.00000 0.00059 0.00087 -0.34626 D70 -0.06166 0.00020 0.00000 -0.01302 -0.01309 -0.07475 D71 -3.00721 -0.00047 0.00000 -0.04169 -0.04129 -3.04850 D72 2.91706 0.00000 0.00000 -0.00143 -0.00198 2.91508 D73 -0.02850 -0.00067 0.00000 -0.03010 -0.03018 -0.05867 D74 -0.17248 0.00007 0.00000 -0.09700 -0.09742 -0.26989 D75 1.88814 0.00109 0.00000 -0.09388 -0.09426 1.79388 D76 -2.35500 0.00044 0.00000 -0.10045 -0.10047 -2.45547 D77 -2.26657 -0.00104 0.00000 -0.11687 -0.11709 -2.38365 D78 -0.20595 -0.00002 0.00000 -0.11376 -0.11393 -0.31988 D79 1.83410 -0.00067 0.00000 -0.12032 -0.12014 1.71396 D80 1.97793 0.00007 0.00000 -0.10538 -0.10585 1.87208 D81 -2.24464 0.00108 0.00000 -0.10227 -0.10269 -2.34733 D82 -0.20459 0.00043 0.00000 -0.10883 -0.10891 -0.31349 D83 -0.00238 0.00061 0.00000 0.00878 0.00892 0.00654 D84 -3.13100 0.00034 0.00000 0.01539 0.01572 -3.11529 D85 -0.02512 -0.00041 0.00000 0.00122 0.00107 -0.02405 D86 3.10618 -0.00110 0.00000 -0.00347 -0.00339 3.10279 Item Value Threshold Converged? Maximum Force 0.035968 0.000450 NO RMS Force 0.003288 0.000300 NO Maximum Displacement 0.211204 0.001800 NO RMS Displacement 0.060330 0.001200 NO Predicted change in Energy=-6.278427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735845 0.428922 0.167754 2 6 0 0.920398 -0.357588 -0.820939 3 6 0 -0.061323 1.542764 0.867236 4 6 0 -1.176269 -0.651748 -0.534502 5 6 0 0.841750 0.949092 -1.300169 6 1 0 0.989644 1.186411 -2.363614 7 6 0 0.370352 1.950897 -0.393262 8 1 0 0.204821 2.981468 -0.742325 9 1 0 -0.583727 2.261586 1.520385 10 1 0 1.086323 -1.196784 -1.514899 11 6 0 0.584912 0.377436 1.538665 12 1 0 1.322066 0.769923 2.291699 13 1 0 -0.189133 -0.196167 2.117716 14 6 0 1.299219 -0.564831 0.585897 15 1 0 2.409347 -0.376130 0.652552 16 1 0 1.136627 -1.629588 0.897825 17 6 0 -2.467594 1.247633 -0.841460 18 8 0 -2.348212 0.637580 -2.106677 19 6 0 -1.583049 -0.536347 -1.955262 20 8 0 -3.132220 2.268758 -0.801920 21 8 0 -1.422367 -1.207689 -2.960575 22 1 0 -0.881863 -1.619402 -0.121827 23 1 0 -2.057355 0.401364 1.213702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.941384 0.000000 3 C 2.129306 2.724894 0.000000 4 C 1.405040 2.136490 2.832642 0.000000 5 C 3.011540 1.394008 2.421906 2.687254 0.000000 6 H 3.796038 2.183706 3.416125 3.378706 1.099595 7 C 2.658423 2.411340 1.393474 3.030799 1.431192 8 H 3.333155 3.415776 2.175175 3.892411 2.201686 9 H 2.552577 3.821553 1.102822 3.614026 3.422010 10 H 3.665907 1.101527 3.807464 2.525384 2.170417 11 C 2.695916 2.494102 1.492121 2.908436 2.907186 12 H 3.738749 3.334836 2.130761 4.031158 3.628267 13 H 2.566204 3.145284 2.145674 2.866400 3.749170 14 C 3.220869 1.471612 2.524318 2.718619 2.461399 15 H 4.250383 2.094872 3.135674 3.787044 2.833142 16 H 3.608540 2.149160 3.391141 2.890885 3.401135 17 C 1.491394 3.749086 2.965954 2.317195 3.354296 18 O 2.364650 3.650657 3.859195 2.346818 3.305050 19 C 2.337154 2.754250 3.821629 1.482345 2.918104 20 O 2.505021 4.829261 3.569812 3.525140 4.216896 21 O 3.544462 3.284701 4.906075 2.501093 3.540463 22 H 2.238029 2.308480 3.413331 1.092396 3.310060 23 H 1.094593 3.685483 2.325291 2.222965 3.876127 6 7 8 9 10 6 H 0.000000 7 C 2.202328 0.000000 8 H 2.542982 1.100601 0.000000 9 H 4.326309 2.160750 2.501978 0.000000 10 H 2.531656 3.417394 4.339552 4.895135 0.000000 11 C 4.005749 2.500831 3.482580 2.217222 3.471864 12 H 4.685713 3.083743 3.917202 2.540085 4.291119 13 H 4.835634 3.350808 4.293297 2.559895 3.977928 14 C 3.444169 2.854896 3.941842 3.522412 2.204095 15 H 3.681623 3.265927 4.251951 4.082790 2.668653 16 H 4.311431 3.882519 4.981987 4.299818 2.451752 17 C 3.777989 2.957938 3.187133 3.186749 4.365664 18 O 3.392420 3.471482 3.724681 4.348148 3.938417 19 C 3.123043 3.527322 4.128283 4.572439 2.784896 20 O 4.538736 3.540628 3.412821 3.447893 5.505854 21 O 3.450489 4.447651 5.011728 5.728717 2.895448 22 H 4.049782 3.793251 4.768009 4.224668 2.448063 23 H 4.764209 3.298051 3.949736 2.392919 4.458930 11 12 13 14 15 11 C 0.000000 12 H 1.124501 0.000000 13 H 1.124040 1.802033 0.000000 14 C 1.518508 2.166068 2.167388 0.000000 15 H 2.163705 2.276493 2.988510 1.128023 0.000000 16 H 2.177891 2.781173 2.302274 1.121357 1.803089 17 C 3.967371 4.940285 4.004081 4.417154 5.352871 18 O 4.686087 5.730111 4.816872 4.690363 5.592434 19 C 4.212194 5.308739 4.318318 3.842625 4.771330 20 O 4.782521 5.626513 4.823058 5.439937 6.310300 21 O 5.175418 6.247339 5.322883 4.516388 5.331811 22 H 2.982621 4.048615 2.742449 2.523908 3.602423 23 H 2.662282 3.566286 2.159754 3.548839 4.568458 16 17 18 19 20 16 H 0.000000 17 C 4.928886 0.000000 18 O 5.129443 1.409678 0.000000 19 C 4.090467 2.281569 1.409434 0.000000 20 O 6.025719 1.219011 2.231099 3.405693 0.000000 21 O 4.649054 3.407603 2.234133 1.219497 4.434983 22 H 2.261437 3.354445 3.344216 2.241909 4.543613 23 H 3.798165 2.260123 3.341454 3.338653 2.950462 21 22 23 21 O 0.000000 22 H 2.918929 0.000000 23 H 4.518501 2.692381 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 -0.323874 -0.749830 -0.976765 2 6 0 1.273202 1.290361 0.415610 3 6 0 1.364738 -1.418474 0.134744 4 6 0 -0.222150 0.651507 -0.970166 5 6 0 0.843286 0.517573 1.493215 6 1 0 0.316880 0.960716 2.350902 7 6 0 0.938635 -0.903990 1.357655 8 1 0 0.533573 -1.564188 2.139568 9 1 0 1.286695 -2.502172 -0.054261 10 1 0 1.048421 2.368043 0.377691 11 6 0 2.355381 -0.666260 -0.689409 12 1 0 3.368682 -1.126263 -0.527799 13 1 0 2.113244 -0.800477 -1.778823 14 6 0 2.424151 0.816588 -0.369563 15 1 0 3.343172 1.011304 0.254873 16 1 0 2.545878 1.412056 -1.311924 17 6 0 -1.561377 -1.081410 -0.213288 18 8 0 -2.176547 0.113409 0.212349 19 6 0 -1.397984 1.194025 -0.248753 20 8 0 -2.136373 -2.113753 0.086103 21 8 0 -1.822100 2.309303 0.003148 22 1 0 0.320110 1.272501 -1.686859 23 1 0 0.039453 -1.403732 -1.775853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658013 0.8490633 0.6440448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4031453256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.004209 0.003681 0.024659 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.471110737236E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 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 -0.001359629 -0.001137322 0.002543341 2 6 -0.002431771 0.007645661 -0.015807073 3 6 0.004207477 0.002430509 -0.006398372 4 6 0.004098272 -0.010776452 -0.001588596 5 6 -0.009965361 0.024363903 0.021979574 6 1 -0.000684539 0.000258728 0.001464268 7 6 0.010986340 -0.021906057 -0.021784150 8 1 -0.000089440 -0.001966201 -0.000675531 9 1 0.000189717 -0.000907388 0.000551724 10 1 0.001365066 -0.000237475 -0.001445455 11 6 -0.002525884 0.000547057 0.005625567 12 1 0.000375987 0.000476618 -0.000119906 13 1 0.000614705 0.000202109 0.001459222 14 6 0.006887900 -0.001966228 0.012444027 15 1 0.000719494 -0.001085236 0.001221539 16 1 -0.000788746 -0.000259848 0.000443517 17 6 0.000567594 -0.000252747 -0.000019852 18 8 -0.000760165 0.001210781 -0.000052612 19 6 -0.003453131 0.003937832 0.000337802 20 8 -0.000920542 0.002327675 0.000587862 21 8 0.001128888 -0.001474611 -0.002030643 22 1 -0.005171566 -0.002439628 0.002048995 23 1 -0.002990666 0.001008319 -0.000785248 ------------------------------------------------------------------- Cartesian Forces: Max 0.024363903 RMS 0.006735467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030870858 RMS 0.003236017 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08293 -0.00943 0.00382 0.00706 0.00825 Eigenvalues --- 0.01032 0.01260 0.01573 0.01778 0.01926 Eigenvalues --- 0.02132 0.02430 0.02764 0.02822 0.03049 Eigenvalues --- 0.03156 0.03368 0.03444 0.03632 0.03791 Eigenvalues --- 0.03905 0.04131 0.04205 0.04305 0.04579 Eigenvalues --- 0.05938 0.06221 0.06346 0.06701 0.07078 Eigenvalues --- 0.07875 0.09134 0.09781 0.09936 0.10305 Eigenvalues --- 0.11872 0.12721 0.15110 0.16047 0.21901 Eigenvalues --- 0.22939 0.25905 0.29573 0.30250 0.32564 Eigenvalues --- 0.36207 0.38501 0.39828 0.39932 0.40104 Eigenvalues --- 0.40469 0.40531 0.40786 0.40989 0.41349 Eigenvalues --- 0.42262 0.44215 0.46002 0.57612 0.74805 Eigenvalues --- 0.83197 0.94714 0.96420 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.61631 0.56224 0.20498 -0.14380 0.12138 D54 D69 R9 A23 D38 1 -0.12083 0.11141 -0.10925 -0.10693 0.10394 RFO step: Lambda0=9.890641251D-05 Lambda=-1.00990721D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06606163 RMS(Int)= 0.00287873 Iteration 2 RMS(Cart)= 0.00332074 RMS(Int)= 0.00101728 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00101727 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02381 0.00330 0.00000 0.11032 0.11009 4.13390 R2 2.65514 0.00358 0.00000 0.00666 0.00761 2.66275 R3 2.81833 0.00100 0.00000 -0.00250 -0.00300 2.81533 R4 2.06848 0.00010 0.00000 0.00020 0.00020 2.06868 R5 4.03738 0.00549 0.00000 0.08108 0.08131 4.11869 R6 2.63429 0.00143 0.00000 0.00106 0.00092 2.63521 R7 2.08158 0.00130 0.00000 -0.00099 -0.00099 2.08060 R8 2.78094 0.01480 0.00000 0.06825 0.06853 2.84947 R9 2.63328 0.00224 0.00000 -0.01002 -0.00990 2.62338 R10 2.08403 -0.00035 0.00000 0.00040 0.00040 2.08443 R11 2.81970 0.00203 0.00000 0.00321 0.00239 2.82209 R12 2.80123 0.00315 0.00000 0.01855 0.01925 2.82047 R13 2.06433 0.00154 0.00000 0.00284 0.00284 2.06717 R14 2.07793 -0.00145 0.00000 0.00104 0.00104 2.07898 R15 2.70456 -0.03087 0.00000 -0.09889 -0.09882 2.60574 R16 2.07984 -0.00161 0.00000 -0.00026 -0.00026 2.07957 R17 2.12500 0.00033 0.00000 -0.00083 -0.00083 2.12417 R18 2.12413 0.00023 0.00000 0.00021 0.00021 2.12433 R19 2.86957 -0.00019 0.00000 0.00346 0.00338 2.87294 R20 2.13165 0.00060 0.00000 -0.00168 -0.00168 2.12997 R21 2.11906 0.00048 0.00000 -0.00338 -0.00338 2.11568 R22 2.66391 -0.00067 0.00000 -0.00980 -0.01044 2.65346 R23 2.30360 0.00247 0.00000 0.00426 0.00426 2.30786 R24 2.66345 0.00093 0.00000 0.00405 0.00415 2.66759 R25 2.30452 0.00263 0.00000 0.00348 0.00348 2.30800 A1 1.82691 -0.00046 0.00000 0.00433 0.00423 1.83114 A2 1.89757 -0.00170 0.00000 -0.02753 -0.02891 1.86866 A3 1.50100 0.00172 0.00000 0.02042 0.02053 1.52153 A4 1.85398 0.00034 0.00000 0.01747 0.01911 1.87309 A5 2.18366 0.00212 0.00000 0.02750 0.02616 2.20983 A6 2.11335 -0.00231 0.00000 -0.04559 -0.04573 2.06762 A7 1.69087 -0.00037 0.00000 0.03494 0.03637 1.72724 A8 1.69854 -0.00146 0.00000 -0.04150 -0.04181 1.65672 A9 1.67605 0.00282 0.00000 0.03534 0.03573 1.71178 A10 2.10138 0.00127 0.00000 -0.00534 -0.00463 2.09676 A11 2.06596 -0.00205 0.00000 -0.03369 -0.03614 2.02982 A12 2.04452 0.00040 0.00000 0.02766 0.02877 2.07329 A13 1.67064 -0.00166 0.00000 -0.00861 -0.00804 1.66260 A14 1.73452 -0.00172 0.00000 0.01910 0.01916 1.75368 A15 1.65076 0.00394 0.00000 -0.02165 -0.02287 1.62789 A16 2.08469 0.00136 0.00000 0.01253 0.01237 2.09706 A17 2.09626 0.00165 0.00000 0.03701 0.03619 2.13245 A18 2.03499 -0.00320 0.00000 -0.04481 -0.04361 1.99138 A19 1.93045 -0.00435 0.00000 -0.04974 -0.05168 1.87877 A20 1.88586 -0.00214 0.00000 -0.02681 -0.02901 1.85685 A21 2.21408 0.00061 0.00000 -0.05163 -0.05107 2.16302 A22 1.70125 0.00096 0.00000 -0.06326 -0.06504 1.63621 A23 1.47879 0.00438 0.00000 0.11740 0.11782 1.59661 A24 2.10017 0.00114 0.00000 0.07668 0.07823 2.17840 A25 2.12609 -0.00132 0.00000 -0.01354 -0.01308 2.11301 A26 2.04527 0.00376 0.00000 0.01336 0.01239 2.05766 A27 2.10142 -0.00243 0.00000 -0.00050 0.00001 2.10143 A28 2.06034 0.00372 0.00000 0.00105 0.00026 2.06060 A29 2.11128 -0.00069 0.00000 -0.00340 -0.00298 2.10830 A30 2.09903 -0.00298 0.00000 0.00255 0.00285 2.10188 A31 1.88879 0.00117 0.00000 0.01500 0.01737 1.90615 A32 1.90933 0.00086 0.00000 0.00540 0.00579 1.91512 A33 1.98888 -0.00333 0.00000 -0.02823 -0.03270 1.95618 A34 1.85934 -0.00080 0.00000 -0.00721 -0.00799 1.85135 A35 1.90539 -0.00026 0.00000 0.00188 0.00270 1.90809 A36 1.90763 0.00247 0.00000 0.01430 0.01627 1.92390 A37 1.97289 -0.00389 0.00000 -0.03302 -0.03624 1.93665 A38 1.86112 0.00150 0.00000 0.00153 0.00126 1.86238 A39 1.94155 0.00168 0.00000 0.01190 0.01400 1.95555 A40 1.89870 -0.00009 0.00000 0.00671 0.00782 1.90652 A41 1.92459 0.00172 0.00000 0.00831 0.00891 1.93350 A42 1.85991 -0.00081 0.00000 0.00659 0.00602 1.86592 A43 1.90522 0.00091 0.00000 0.00096 0.00031 1.90553 A44 2.35379 -0.00113 0.00000 -0.00445 -0.00412 2.34967 A45 2.02394 0.00023 0.00000 0.00339 0.00370 2.02764 A46 1.88599 -0.00013 0.00000 -0.00598 -0.00614 1.87985 A47 1.89314 0.00103 0.00000 0.01533 0.01629 1.90943 A48 2.36186 -0.00110 0.00000 -0.00934 -0.01011 2.35175 A49 2.02806 0.00008 0.00000 -0.00544 -0.00620 2.02186 D1 1.17009 -0.00227 0.00000 0.05715 0.05849 1.22858 D2 -2.99864 -0.00164 0.00000 0.07209 0.07344 -2.92520 D3 -0.94029 -0.00434 0.00000 0.02441 0.02647 -0.91382 D4 -0.80539 -0.00170 0.00000 0.04698 0.04722 -0.75817 D5 1.30907 -0.00107 0.00000 0.06193 0.06217 1.37124 D6 -2.91576 -0.00377 0.00000 0.01425 0.01520 -2.90056 D7 -2.92633 0.00036 0.00000 0.09168 0.09207 -2.83425 D8 -0.81186 0.00098 0.00000 0.10663 0.10702 -0.70485 D9 1.24649 -0.00171 0.00000 0.05894 0.06005 1.30654 D10 -0.19171 0.00008 0.00000 -0.06456 -0.06227 -0.25398 D11 -2.03457 0.00193 0.00000 0.04356 0.04399 -1.99059 D12 1.53898 0.00271 0.00000 0.02686 0.02707 1.56604 D13 1.81449 -0.00189 0.00000 -0.08619 -0.08484 1.72965 D14 -0.02837 -0.00004 0.00000 0.02193 0.02141 -0.00696 D15 -2.73801 0.00074 0.00000 0.00523 0.00449 -2.73351 D16 -1.85866 -0.00246 0.00000 -0.10269 -0.10096 -1.95963 D17 2.58166 -0.00061 0.00000 0.00542 0.00529 2.58695 D18 -0.12798 0.00017 0.00000 -0.01127 -0.01163 -0.13961 D19 1.97186 -0.00067 0.00000 -0.00704 -0.00744 1.96443 D20 -1.19480 -0.00040 0.00000 -0.01224 -0.01257 -1.20737 D21 0.01430 0.00046 0.00000 -0.00803 -0.00807 0.00622 D22 3.13081 0.00073 0.00000 -0.01323 -0.01320 3.11761 D23 -2.62190 -0.00060 0.00000 -0.01841 -0.01800 -2.63990 D24 0.49462 -0.00033 0.00000 -0.02361 -0.02314 0.47149 D25 -0.84936 0.00311 0.00000 0.07488 0.07328 -0.77608 D26 1.11473 -0.00011 0.00000 0.00113 0.00315 1.11788 D27 -3.07478 0.00144 0.00000 0.09199 0.09166 -2.98312 D28 -2.97804 0.00222 0.00000 0.08170 0.07995 -2.89809 D29 -1.01395 -0.00101 0.00000 0.00795 0.00983 -1.00412 D30 1.07973 0.00054 0.00000 0.09881 0.09834 1.17806 D31 1.23816 0.00150 0.00000 0.05402 0.05201 1.29017 D32 -3.08094 -0.00172 0.00000 -0.01974 -0.01811 -3.09905 D33 -0.98726 -0.00017 0.00000 0.07112 0.07040 -0.91686 D34 -1.84473 0.00199 0.00000 0.01942 0.01902 -1.82571 D35 1.14280 0.00193 0.00000 0.01450 0.01421 1.15701 D36 -0.05257 0.00035 0.00000 -0.00926 -0.00912 -0.06170 D37 2.93496 0.00029 0.00000 -0.01418 -0.01393 2.92103 D38 2.68115 -0.00061 0.00000 -0.03396 -0.03338 2.64777 D39 -0.61450 -0.00067 0.00000 -0.03887 -0.03819 -0.65269 D40 -0.99092 -0.00189 0.00000 0.06562 0.06627 -0.92465 D41 -3.07646 -0.00050 0.00000 0.07562 0.07655 -2.99991 D42 1.18547 -0.00126 0.00000 0.06069 0.06118 1.24665 D43 0.77506 -0.00115 0.00000 0.11900 0.11931 0.89437 D44 -1.31048 0.00025 0.00000 0.12899 0.12959 -1.18089 D45 2.95144 -0.00052 0.00000 0.11407 0.11422 3.06566 D46 -2.76115 -0.00185 0.00000 0.08799 0.08787 -2.67328 D47 1.43650 -0.00045 0.00000 0.09799 0.09815 1.53465 D48 -0.58477 -0.00122 0.00000 0.08307 0.08278 -0.50199 D49 -1.14569 -0.00226 0.00000 0.00080 0.00225 -1.14344 D50 1.82683 -0.00223 0.00000 0.00243 0.00343 1.83026 D51 -2.96364 0.00043 0.00000 -0.01947 -0.01847 -2.98212 D52 0.00887 0.00046 0.00000 -0.01785 -0.01730 -0.00842 D53 0.57657 0.00168 0.00000 -0.02271 -0.02324 0.55333 D54 -2.73410 0.00171 0.00000 -0.02108 -0.02206 -2.75616 D55 -2.80314 0.00056 0.00000 0.09721 0.09654 -2.70660 D56 -0.78397 0.00072 0.00000 0.09977 0.09987 -0.68410 D57 1.35707 0.00223 0.00000 0.10259 0.10235 1.45942 D58 1.74648 -0.00017 0.00000 0.11375 0.11435 1.86083 D59 -2.51754 -0.00001 0.00000 0.11630 0.11767 -2.39987 D60 -0.37650 0.00151 0.00000 0.11913 0.12016 -0.25634 D61 -1.00746 0.00007 0.00000 0.09856 0.09873 -0.90874 D62 1.01170 0.00023 0.00000 0.10112 0.10205 1.11376 D63 -3.13044 0.00175 0.00000 0.10394 0.10454 -3.02590 D64 0.03348 -0.00035 0.00000 -0.02851 -0.02788 0.00560 D65 -3.08929 -0.00136 0.00000 -0.06780 -0.06679 3.12711 D66 -1.96648 0.00463 0.00000 0.06013 0.05871 -1.90777 D67 1.19394 0.00361 0.00000 0.02085 0.01979 1.21374 D68 2.77651 -0.00115 0.00000 -0.04845 -0.04902 2.72749 D69 -0.34626 -0.00217 0.00000 -0.08773 -0.08793 -0.43419 D70 -0.07475 0.00078 0.00000 -0.00146 -0.00161 -0.07636 D71 -3.04850 0.00053 0.00000 -0.00247 -0.00220 -3.05070 D72 2.91508 0.00081 0.00000 -0.00753 -0.00762 2.90746 D73 -0.05867 0.00056 0.00000 -0.00855 -0.00820 -0.06688 D74 -0.26989 0.00045 0.00000 -0.15571 -0.15344 -0.42334 D75 1.79388 -0.00014 0.00000 -0.16962 -0.16873 1.62515 D76 -2.45547 -0.00020 0.00000 -0.15308 -0.15162 -2.60709 D77 -2.38365 0.00137 0.00000 -0.15731 -0.15573 -2.53938 D78 -0.31988 0.00079 0.00000 -0.17123 -0.17102 -0.49090 D79 1.71396 0.00072 0.00000 -0.15468 -0.15391 1.56005 D80 1.87208 0.00109 0.00000 -0.15772 -0.15687 1.71522 D81 -2.34733 0.00051 0.00000 -0.17164 -0.17216 -2.51949 D82 -0.31349 0.00044 0.00000 -0.15510 -0.15504 -0.46854 D83 0.00654 -0.00066 0.00000 -0.00944 -0.00919 -0.00265 D84 -3.11529 -0.00085 0.00000 -0.00522 -0.00500 -3.12029 D85 -0.02405 0.00059 0.00000 0.02259 0.02233 -0.00172 D86 3.10279 0.00137 0.00000 0.05327 0.05293 -3.12746 Item Value Threshold Converged? Maximum Force 0.030871 0.000450 NO RMS Force 0.003236 0.000300 NO Maximum Displacement 0.355955 0.001800 NO RMS Displacement 0.066668 0.001200 NO Predicted change in Energy=-7.388245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764542 0.415939 0.160282 2 6 0 0.886718 -0.344208 -0.835024 3 6 0 -0.018147 1.530771 0.862203 4 6 0 -1.234586 -0.712537 -0.496345 5 6 0 0.808800 0.971581 -1.290264 6 1 0 0.928888 1.211199 -2.357262 7 6 0 0.388928 1.938113 -0.400949 8 1 0 0.230188 2.973808 -0.737338 9 1 0 -0.500300 2.248424 1.547171 10 1 0 1.012857 -1.170495 -1.551649 11 6 0 0.574134 0.341177 1.543576 12 1 0 1.250060 0.687861 2.372096 13 1 0 -0.239481 -0.258300 2.035885 14 6 0 1.363650 -0.533463 0.582864 15 1 0 2.447310 -0.224185 0.604220 16 1 0 1.324990 -1.606625 0.899505 17 6 0 -2.433677 1.256202 -0.872068 18 8 0 -2.311208 0.633021 -2.124382 19 6 0 -1.590433 -0.566399 -1.938448 20 8 0 -3.057481 2.305930 -0.851399 21 8 0 -1.383830 -1.225038 -2.946009 22 1 0 -1.019238 -1.662980 0.000547 23 1 0 -2.137096 0.457763 1.188785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932172 0.000000 3 C 2.187565 2.686058 0.000000 4 C 1.409067 2.179518 2.890987 0.000000 5 C 3.005813 1.394495 2.372688 2.764414 0.000000 6 H 3.771608 2.176758 3.371046 3.441568 1.100147 7 C 2.696187 2.375964 1.388233 3.109798 1.378897 8 H 3.365615 3.383756 2.168538 3.974013 2.156254 9 H 2.622932 3.784232 1.103031 3.671842 3.375664 10 H 3.627867 1.101005 3.766495 2.524755 2.167591 11 C 2.718179 2.495034 1.493385 2.922851 2.912580 12 H 3.748851 3.388628 2.144440 4.045062 3.699741 13 H 2.509640 3.085097 2.151115 2.758397 3.697941 14 C 3.296289 1.507875 2.499691 2.819146 2.466095 15 H 4.283285 2.126329 3.037253 3.873769 2.775543 16 H 3.765956 2.189604 3.413014 3.049462 3.421795 17 C 1.489810 3.686151 2.986281 2.335578 3.281700 18 O 2.359165 3.583874 3.870888 2.370685 3.247280 19 C 2.323783 2.720881 3.835863 1.492530 2.922643 20 O 2.503450 4.751864 3.574193 3.544032 4.113541 21 O 3.533665 3.222966 4.895105 2.507147 3.517706 22 H 2.214249 2.463738 3.456108 1.093900 3.456708 23 H 1.094699 3.725911 2.397488 2.241382 3.884327 6 7 8 9 10 6 H 0.000000 7 C 2.155718 0.000000 8 H 2.493818 1.100463 0.000000 9 H 4.285208 2.163837 2.505748 0.000000 10 H 2.515656 3.372957 4.295453 4.856061 0.000000 11 C 4.012396 2.523030 3.500230 2.189067 3.472469 12 H 4.769052 3.161401 3.991775 2.485884 4.348048 13 H 4.777473 3.340253 4.284609 2.567203 3.907793 14 C 3.446331 2.833136 3.915178 3.484694 2.254996 15 H 3.624404 3.150053 4.116135 3.961231 2.756978 16 H 4.324760 3.890059 4.985801 4.314227 2.509141 17 C 3.676230 2.941777 3.172459 3.251949 4.269576 18 O 3.299506 3.458933 3.723153 4.401047 3.824931 19 C 3.111629 3.543212 4.158171 4.610982 2.700308 20 O 4.399682 3.495130 3.356760 3.506511 5.398475 21 O 3.410357 4.430071 5.011346 5.747541 2.773323 22 H 4.197066 3.887416 4.858533 4.237974 2.604086 23 H 4.747881 3.331589 3.955308 2.452347 4.481451 11 12 13 14 15 11 C 0.000000 12 H 1.124060 0.000000 13 H 1.124149 1.796382 0.000000 14 C 1.520295 2.169306 2.181059 0.000000 15 H 2.170440 2.321771 3.044614 1.127133 0.000000 16 H 2.184615 2.727417 2.357310 1.119568 1.804975 17 C 3.964787 4.941410 3.945175 4.442907 5.309897 18 O 4.675926 5.736196 4.732265 4.711098 5.551897 19 C 4.199230 5.312471 4.208957 3.883903 4.783894 20 O 4.773342 5.618183 4.780461 5.446620 6.230814 21 O 5.142278 6.235286 5.202249 4.525468 5.318220 22 H 2.989384 4.037376 2.593019 2.700566 3.801514 23 H 2.736830 3.595274 2.198014 3.688481 4.671568 16 17 18 19 20 16 H 0.000000 17 C 5.045972 0.000000 18 O 5.232766 1.404152 0.000000 19 C 4.199493 2.273785 1.411628 0.000000 20 O 6.130237 1.221265 2.230703 3.403554 0.000000 21 O 4.719247 3.399995 2.233268 1.221340 4.433536 22 H 2.511316 3.359125 3.384691 2.299665 4.542301 23 H 4.041216 2.229929 3.322365 3.335766 2.902616 21 22 23 21 O 0.000000 22 H 3.001152 0.000000 23 H 4.527224 2.675644 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 -0.342396 -0.733571 -1.019844 2 6 0 1.212412 1.272580 0.448341 3 6 0 1.407414 -1.386114 0.119363 4 6 0 -0.251657 0.672238 -1.050456 5 6 0 0.801239 0.448974 1.495826 6 1 0 0.240542 0.855080 2.350823 7 6 0 0.947525 -0.913363 1.340919 8 1 0 0.559537 -1.605819 2.103145 9 1 0 1.395205 -2.467794 -0.096271 10 1 0 0.928273 2.336231 0.437255 11 6 0 2.357152 -0.605952 -0.728896 12 1 0 3.374626 -1.080984 -0.677879 13 1 0 2.039996 -0.664378 -1.805794 14 6 0 2.456948 0.845655 -0.288241 15 1 0 3.315035 0.956273 0.434170 16 1 0 2.678001 1.511368 -1.160819 17 6 0 -1.544831 -1.082938 -0.212611 18 8 0 -2.166111 0.098021 0.224413 19 6 0 -1.411912 1.186357 -0.264876 20 8 0 -2.088854 -2.128299 0.107931 21 8 0 -1.816766 2.296421 0.044191 22 1 0 0.273222 1.233441 -1.829026 23 1 0 -0.021934 -1.425765 -1.805043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2644787 0.8478370 0.6490683 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3348854940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008704 0.000583 -0.005229 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464047861793E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9990 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 -0.002953435 -0.002225352 0.003221553 2 6 0.007777708 -0.004519668 0.007212857 3 6 -0.002188613 0.003420541 0.011219635 4 6 -0.002226724 0.009602927 -0.000926159 5 6 0.006227220 -0.015924225 -0.016674126 6 1 -0.000154908 -0.000682444 -0.001242451 7 6 -0.005984912 0.015379247 0.011635542 8 1 -0.000935505 0.000969383 0.000360405 9 1 -0.002282775 0.000545145 -0.001807447 10 1 0.002147236 -0.000894088 0.001939961 11 6 0.000964116 -0.000972776 -0.001538830 12 1 0.000557748 0.001256233 -0.000886576 13 1 0.000984478 -0.000156682 0.000501926 14 6 -0.006221156 -0.000242812 -0.010098476 15 1 -0.000705166 -0.001104665 0.000256525 16 1 -0.002132667 0.000541512 -0.001438478 17 6 -0.000913622 0.003481510 0.001875652 18 8 0.002362930 -0.003794816 -0.000245488 19 6 0.002178746 -0.003707719 0.000224254 20 8 0.000954416 -0.000641106 0.000288524 21 8 -0.000729761 -0.000204389 0.001467416 22 1 0.001059961 0.000030965 -0.005645008 23 1 0.002214684 -0.000156721 0.000298789 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674126 RMS 0.004893421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023244055 RMS 0.002513802 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08298 -0.00034 0.00383 0.00707 0.00872 Eigenvalues --- 0.01033 0.01259 0.01584 0.01777 0.01934 Eigenvalues --- 0.02131 0.02458 0.02762 0.02876 0.03142 Eigenvalues --- 0.03168 0.03346 0.03455 0.03639 0.03789 Eigenvalues --- 0.03975 0.04101 0.04236 0.04313 0.04600 Eigenvalues --- 0.05929 0.06217 0.06347 0.06713 0.07067 Eigenvalues --- 0.07858 0.09030 0.09751 0.09973 0.10306 Eigenvalues --- 0.11883 0.12659 0.14975 0.15657 0.21945 Eigenvalues --- 0.22894 0.25823 0.29586 0.30240 0.32561 Eigenvalues --- 0.37319 0.38215 0.39822 0.39922 0.40101 Eigenvalues --- 0.40482 0.40538 0.40789 0.40983 0.41349 Eigenvalues --- 0.42916 0.44163 0.45984 0.57355 0.74730 Eigenvalues --- 0.83142 0.94714 0.96422 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.62101 0.56533 0.20060 -0.13900 -0.12438 D68 R9 D69 D53 A23 1 0.12335 -0.10943 0.10934 -0.10326 -0.10188 RFO step: Lambda0=2.721378594D-04 Lambda=-5.20528779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08699520 RMS(Int)= 0.00700696 Iteration 2 RMS(Cart)= 0.00695640 RMS(Int)= 0.00132272 Iteration 3 RMS(Cart)= 0.00006054 RMS(Int)= 0.00132130 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00132130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13390 -0.00121 0.00000 -0.03615 -0.03622 4.09767 R2 2.66275 0.00111 0.00000 0.00169 0.00034 2.66309 R3 2.81533 -0.00084 0.00000 0.00210 0.00167 2.81700 R4 2.06868 -0.00048 0.00000 -0.00158 -0.00158 2.06710 R5 4.11869 0.00023 0.00000 -0.03213 -0.03261 4.08609 R6 2.63521 0.00043 0.00000 0.00112 0.00113 2.63634 R7 2.08060 -0.00035 0.00000 0.00102 0.00102 2.08162 R8 2.84947 -0.01003 0.00000 -0.02765 -0.02728 2.82219 R9 2.62338 0.00312 0.00000 0.00357 0.00404 2.62742 R10 2.08443 0.00023 0.00000 -0.00024 -0.00024 2.08419 R11 2.82209 0.00059 0.00000 -0.00313 -0.00342 2.81867 R12 2.82047 -0.00467 0.00000 -0.00492 -0.00490 2.81557 R13 2.06717 -0.00238 0.00000 -0.00226 -0.00226 2.06491 R14 2.07898 0.00104 0.00000 0.00015 0.00015 2.07913 R15 2.60574 0.02324 0.00000 0.03427 0.03483 2.64056 R16 2.07957 0.00094 0.00000 0.00055 0.00055 2.08012 R17 2.12417 0.00007 0.00000 0.00180 0.00180 2.12597 R18 2.12433 -0.00041 0.00000 -0.00158 -0.00158 2.12276 R19 2.87294 0.00349 0.00000 -0.00051 -0.00016 2.87278 R20 2.12997 -0.00098 0.00000 0.00004 0.00004 2.13002 R21 2.11568 -0.00085 0.00000 0.00262 0.00262 2.11829 R22 2.65346 0.00374 0.00000 0.00339 0.00384 2.65730 R23 2.30786 -0.00103 0.00000 -0.00150 -0.00150 2.30636 R24 2.66759 -0.00108 0.00000 -0.00424 -0.00352 2.66407 R25 2.30800 -0.00122 0.00000 -0.00153 -0.00153 2.30647 A1 1.83114 0.00094 0.00000 0.02810 0.02558 1.85672 A2 1.86866 -0.00019 0.00000 -0.05652 -0.05570 1.81296 A3 1.52153 -0.00109 0.00000 0.00649 0.00809 1.52962 A4 1.87309 -0.00093 0.00000 -0.00758 -0.00632 1.86677 A5 2.20983 -0.00037 0.00000 -0.00312 -0.00436 2.20547 A6 2.06762 0.00158 0.00000 0.02058 0.02049 2.08811 A7 1.72724 -0.00021 0.00000 -0.01217 -0.01101 1.71623 A8 1.65672 0.00217 0.00000 0.02293 0.02295 1.67967 A9 1.71178 -0.00327 0.00000 -0.03243 -0.03310 1.67868 A10 2.09676 -0.00059 0.00000 -0.00116 -0.00052 2.09624 A11 2.02982 0.00179 0.00000 0.03592 0.03324 2.06306 A12 2.07329 -0.00069 0.00000 -0.02630 -0.02447 2.04881 A13 1.66260 0.00068 0.00000 0.01749 0.01845 1.68105 A14 1.75368 0.00077 0.00000 -0.02711 -0.02667 1.72700 A15 1.62789 -0.00310 0.00000 0.01953 0.01779 1.64569 A16 2.09706 -0.00059 0.00000 -0.00023 -0.00012 2.09694 A17 2.13245 -0.00213 0.00000 -0.02242 -0.02439 2.10807 A18 1.99138 0.00329 0.00000 0.01815 0.02022 2.01160 A19 1.87877 0.00294 0.00000 0.00788 0.00513 1.88390 A20 1.85685 0.00309 0.00000 0.00781 0.00759 1.86444 A21 2.16302 -0.00029 0.00000 0.02349 0.02320 2.18622 A22 1.63621 -0.00092 0.00000 0.03866 0.04052 1.67672 A23 1.59661 -0.00194 0.00000 -0.02746 -0.02679 1.56982 A24 2.17840 -0.00286 0.00000 -0.03977 -0.03923 2.13916 A25 2.11301 0.00028 0.00000 -0.00148 -0.00059 2.11242 A26 2.05766 -0.00239 0.00000 0.00295 0.00116 2.05881 A27 2.10143 0.00206 0.00000 -0.00161 -0.00069 2.10075 A28 2.06060 -0.00170 0.00000 0.00054 -0.00082 2.05978 A29 2.10830 -0.00015 0.00000 -0.00107 -0.00042 2.10788 A30 2.10188 0.00184 0.00000 -0.00098 -0.00035 2.10153 A31 1.90615 -0.00098 0.00000 -0.02252 -0.01936 1.88679 A32 1.91512 -0.00038 0.00000 -0.00198 -0.00060 1.91452 A33 1.95618 0.00210 0.00000 0.02990 0.02243 1.97861 A34 1.85135 0.00051 0.00000 0.00800 0.00679 1.85814 A35 1.90809 0.00062 0.00000 -0.00644 -0.00452 1.90358 A36 1.92390 -0.00195 0.00000 -0.00848 -0.00587 1.91803 A37 1.93665 0.00428 0.00000 0.03794 0.03111 1.96776 A38 1.86238 -0.00124 0.00000 0.00007 0.00094 1.86332 A39 1.95555 -0.00210 0.00000 -0.02043 -0.01732 1.93823 A40 1.90652 -0.00084 0.00000 -0.00610 -0.00410 1.90242 A41 1.93350 -0.00124 0.00000 -0.00850 -0.00659 1.92691 A42 1.86592 0.00102 0.00000 -0.00417 -0.00530 1.86062 A43 1.90553 -0.00239 0.00000 0.00130 0.00033 1.90587 A44 2.34967 0.00077 0.00000 -0.00016 0.00030 2.34997 A45 2.02764 0.00161 0.00000 -0.00094 -0.00047 2.02718 A46 1.87985 0.00207 0.00000 0.00149 0.00170 1.88155 A47 1.90943 -0.00185 0.00000 -0.00304 -0.00337 1.90606 A48 2.35175 0.00026 0.00000 0.00142 0.00153 2.35329 A49 2.02186 0.00159 0.00000 0.00187 0.00198 2.02383 D1 1.22858 -0.00014 0.00000 -0.09357 -0.09288 1.13570 D2 -2.92520 -0.00039 0.00000 -0.09506 -0.09415 -3.01935 D3 -0.91382 0.00238 0.00000 -0.07596 -0.07361 -0.98743 D4 -0.75817 0.00057 0.00000 -0.07362 -0.07297 -0.83114 D5 1.37124 0.00032 0.00000 -0.07511 -0.07424 1.29700 D6 -2.90056 0.00309 0.00000 -0.05601 -0.05370 -2.95426 D7 -2.83425 -0.00072 0.00000 -0.09096 -0.09089 -2.92514 D8 -0.70485 -0.00097 0.00000 -0.09245 -0.09216 -0.79701 D9 1.30654 0.00181 0.00000 -0.07335 -0.07162 1.23491 D10 -0.25398 0.00040 0.00000 0.10003 0.10144 -0.15254 D11 -1.99059 -0.00076 0.00000 0.05157 0.05158 -1.93900 D12 1.56604 0.00000 0.00000 0.08205 0.08186 1.64791 D13 1.72965 0.00022 0.00000 0.04569 0.04719 1.77684 D14 -0.00696 -0.00094 0.00000 -0.00277 -0.00266 -0.00962 D15 -2.73351 -0.00018 0.00000 0.02771 0.02762 -2.70589 D16 -1.95963 0.00122 0.00000 0.07066 0.07238 -1.88725 D17 2.58695 0.00005 0.00000 0.02220 0.02252 2.60947 D18 -0.13961 0.00082 0.00000 0.05268 0.05280 -0.08680 D19 1.96443 0.00108 0.00000 -0.00079 -0.00184 1.96259 D20 -1.20737 0.00079 0.00000 0.00775 0.00684 -1.20054 D21 0.00622 0.00052 0.00000 -0.00333 -0.00320 0.00302 D22 3.11761 0.00023 0.00000 0.00521 0.00548 3.12309 D23 -2.63990 0.00024 0.00000 -0.01817 -0.01801 -2.65791 D24 0.47149 -0.00004 0.00000 -0.00963 -0.00933 0.46216 D25 -0.77608 -0.00302 0.00000 -0.09283 -0.09284 -0.86892 D26 1.11788 0.00046 0.00000 -0.06931 -0.06870 1.04919 D27 -2.98312 -0.00268 0.00000 -0.10898 -0.10824 -3.09135 D28 -2.89809 -0.00288 0.00000 -0.09468 -0.09549 -2.99357 D29 -1.00412 0.00059 0.00000 -0.07116 -0.07134 -1.07547 D30 1.17806 -0.00254 0.00000 -0.11083 -0.11088 1.06718 D31 1.29017 -0.00204 0.00000 -0.06670 -0.06894 1.22123 D32 -3.09905 0.00144 0.00000 -0.04318 -0.04479 3.13934 D33 -0.91686 -0.00170 0.00000 -0.08285 -0.08434 -1.00120 D34 -1.82571 -0.00174 0.00000 -0.00019 -0.00097 -1.82668 D35 1.15701 -0.00188 0.00000 -0.00126 -0.00185 1.15515 D36 -0.06170 0.00054 0.00000 0.01916 0.01929 -0.04240 D37 2.92103 0.00040 0.00000 0.01809 0.01840 2.93943 D38 2.64777 0.00163 0.00000 0.03362 0.03450 2.68228 D39 -0.65269 0.00148 0.00000 0.03255 0.03361 -0.61907 D40 -0.92465 0.00065 0.00000 -0.13617 -0.13517 -1.05982 D41 -2.99991 0.00004 0.00000 -0.14989 -0.14849 3.13479 D42 1.24665 0.00069 0.00000 -0.13387 -0.13350 1.11315 D43 0.89437 -0.00088 0.00000 -0.15808 -0.15800 0.73636 D44 -1.18089 -0.00150 0.00000 -0.17179 -0.17132 -1.35221 D45 3.06566 -0.00085 0.00000 -0.15578 -0.15633 2.90933 D46 -2.67328 0.00020 0.00000 -0.13760 -0.13751 -2.81079 D47 1.53465 -0.00041 0.00000 -0.15131 -0.15083 1.38382 D48 -0.50199 0.00024 0.00000 -0.13530 -0.13584 -0.63782 D49 -1.14344 0.00108 0.00000 0.00704 0.00845 -1.13499 D50 1.83026 0.00119 0.00000 -0.00317 -0.00194 1.82832 D51 -2.98212 -0.00010 0.00000 0.02822 0.02851 -2.95360 D52 -0.00842 0.00001 0.00000 0.01802 0.01812 0.00970 D53 0.55333 -0.00255 0.00000 0.03779 0.03666 0.58999 D54 -2.75616 -0.00244 0.00000 0.02759 0.02627 -2.72989 D55 -2.70660 -0.00094 0.00000 -0.13955 -0.14025 -2.84685 D56 -0.68410 -0.00110 0.00000 -0.14383 -0.14333 -0.82744 D57 1.45942 -0.00242 0.00000 -0.13553 -0.13565 1.32377 D58 1.86083 0.00056 0.00000 -0.16961 -0.16929 1.69153 D59 -2.39987 0.00041 0.00000 -0.17390 -0.17237 -2.57224 D60 -0.25634 -0.00092 0.00000 -0.16559 -0.16469 -0.42103 D61 -0.90874 -0.00103 0.00000 -0.15741 -0.15789 -1.06663 D62 1.11376 -0.00118 0.00000 -0.16169 -0.16097 0.95278 D63 -3.02590 -0.00251 0.00000 -0.15339 -0.15329 3.10399 D64 0.00560 0.00106 0.00000 0.00800 0.00768 0.01328 D65 3.12711 0.00137 0.00000 0.02515 0.02458 -3.13150 D66 -1.90777 -0.00228 0.00000 -0.01467 -0.01346 -1.92123 D67 1.21374 -0.00197 0.00000 0.00248 0.00344 1.21718 D68 2.72749 0.00108 0.00000 -0.00347 -0.00311 2.72437 D69 -0.43419 0.00139 0.00000 0.01368 0.01378 -0.42041 D70 -0.07636 -0.00001 0.00000 0.02261 0.02239 -0.05397 D71 -3.05070 0.00007 0.00000 0.03278 0.03275 -3.01795 D72 2.90746 -0.00032 0.00000 0.02155 0.02152 2.92897 D73 -0.06688 -0.00024 0.00000 0.03172 0.03187 -0.03500 D74 -0.42334 0.00066 0.00000 0.20592 0.20781 -0.21552 D75 1.62515 0.00116 0.00000 0.22471 0.22516 1.85030 D76 -2.60709 0.00116 0.00000 0.21086 0.21241 -2.39468 D77 -2.53938 0.00010 0.00000 0.21917 0.22078 -2.31860 D78 -0.49090 0.00060 0.00000 0.23796 0.23812 -0.25278 D79 1.56005 0.00060 0.00000 0.22412 0.22537 1.78542 D80 1.71522 0.00024 0.00000 0.21811 0.21854 1.93376 D81 -2.51949 0.00074 0.00000 0.23689 0.23589 -2.28360 D82 -0.46854 0.00074 0.00000 0.22305 0.22313 -0.24540 D83 -0.00265 0.00013 0.00000 0.00828 0.00797 0.00532 D84 -3.12029 0.00036 0.00000 0.00150 0.00108 -3.11921 D85 -0.00172 -0.00072 0.00000 -0.01005 -0.00964 -0.01136 D86 -3.12746 -0.00096 0.00000 -0.02360 -0.02298 3.13274 Item Value Threshold Converged? Maximum Force 0.023244 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.444615 0.001800 NO RMS Displacement 0.088872 0.001200 NO Predicted change in Energy=-4.629768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742325 0.355773 0.173055 2 6 0 0.913471 -0.354155 -0.817513 3 6 0 -0.059458 1.549070 0.840844 4 6 0 -1.200934 -0.722588 -0.554960 5 6 0 0.832965 0.954304 -1.294729 6 1 0 0.986819 1.179800 -2.360554 7 6 0 0.361879 1.941140 -0.424814 8 1 0 0.171673 2.961751 -0.790645 9 1 0 -0.599278 2.259120 1.489553 10 1 0 1.094259 -1.186780 -1.515692 11 6 0 0.605089 0.417706 1.550199 12 1 0 1.368687 0.847648 2.255696 13 1 0 -0.146108 -0.124106 2.185790 14 6 0 1.291667 -0.562006 0.612215 15 1 0 2.406990 -0.413143 0.678349 16 1 0 1.089710 -1.616954 0.932888 17 6 0 -2.438362 1.236622 -0.807658 18 8 0 -2.313378 0.684699 -2.094944 19 6 0 -1.575944 -0.511436 -1.981385 20 8 0 -3.077477 2.273212 -0.726603 21 8 0 -1.386647 -1.123024 -3.020528 22 1 0 -0.976856 -1.710705 -0.145797 23 1 0 -2.079937 0.331610 1.213231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.922067 0.000000 3 C 2.168396 2.705365 0.000000 4 C 1.409245 2.162264 2.900287 0.000000 5 C 3.024029 1.395092 2.389736 2.737877 0.000000 6 H 3.813978 2.177010 3.388216 3.415481 1.100228 7 C 2.701576 2.393083 1.390372 3.091079 1.397326 8 H 3.373905 3.397973 2.170448 3.938775 2.172845 9 H 2.581172 3.800022 1.102905 3.665051 3.392063 10 H 3.643837 1.101545 3.790672 2.531086 2.168257 11 C 2.722263 2.509368 1.491574 2.998947 2.904046 12 H 3.775941 3.331091 2.129177 4.119270 3.592199 13 H 2.613292 3.193033 2.148466 2.997091 3.773006 14 C 3.200044 1.493438 2.516833 2.757017 2.479121 15 H 4.250103 2.114636 3.155955 3.825432 2.870628 16 H 3.534037 2.165555 3.369386 2.874132 3.411681 17 C 1.490692 3.710182 2.911077 2.331005 3.319416 18 O 2.361804 3.622651 3.800809 2.364220 3.257684 19 C 2.328379 2.752548 3.809251 1.489934 2.902194 20 O 2.503715 4.779015 3.477026 3.539165 4.165794 21 O 3.537276 3.276428 4.879724 2.504768 3.495762 22 H 2.226643 2.421728 3.527210 1.092704 3.420200 23 H 1.093860 3.681668 2.388141 2.238410 3.893920 6 7 8 9 10 6 H 0.000000 7 C 2.171930 0.000000 8 H 2.510862 1.100754 0.000000 9 H 4.301623 2.165579 2.507460 0.000000 10 H 2.515161 3.392680 4.311284 4.875837 0.000000 11 C 4.002561 2.506128 3.484188 2.201132 3.494760 12 H 4.643911 3.065048 3.896468 2.540101 4.293899 13 H 4.863429 3.367276 4.299147 2.523861 4.045832 14 C 3.458927 2.864554 3.954651 3.507726 2.226500 15 H 3.713393 3.307884 4.306332 4.103254 2.671253 16 H 4.321942 3.877257 4.977740 4.264564 2.486084 17 C 3.761194 2.912777 3.128681 3.115270 4.342074 18 O 3.347682 3.394847 3.614090 4.273822 3.930644 19 C 3.093833 3.491877 4.066333 4.547226 2.793375 20 O 4.514847 3.468504 3.321922 3.324608 5.477005 21 O 3.372226 4.379975 4.907762 5.692071 2.902326 22 H 4.137171 3.899491 4.854564 4.310040 2.537839 23 H 4.785014 3.352050 4.000364 2.446221 4.452869 11 12 13 14 15 11 C 0.000000 12 H 1.125015 0.000000 13 H 1.123314 1.801055 0.000000 14 C 1.520209 2.166583 2.176026 0.000000 15 H 2.167321 2.270614 2.978965 1.127156 0.000000 16 H 2.180773 2.811034 2.307727 1.120952 1.802548 17 C 3.936078 4.901945 4.008334 4.377695 5.329858 18 O 4.677158 5.701949 4.865790 4.677535 5.583753 19 C 4.253504 5.335805 4.422647 3.866847 4.790367 20 O 4.710417 5.540281 4.777248 5.377761 6.266560 21 O 5.218468 6.270084 5.444495 4.548069 5.345775 22 H 3.147870 4.220653 2.940023 2.653354 3.716625 23 H 2.707457 3.639510 2.212067 3.539418 4.579658 16 17 18 19 20 16 H 0.000000 17 C 4.860010 0.000000 18 O 5.103566 1.406182 0.000000 19 C 4.101325 2.275326 1.409768 0.000000 20 O 5.937403 1.220474 2.231497 3.403431 0.000000 21 O 4.691036 3.401592 2.232352 1.220529 4.433443 22 H 2.333034 3.355711 3.365030 2.273001 4.541095 23 H 3.731240 2.243102 3.335145 3.342201 2.920251 21 22 23 21 O 0.000000 22 H 2.962664 0.000000 23 H 4.530047 2.689757 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 -0.306985 -0.719049 -1.028502 2 6 0 1.235192 1.314149 0.394967 3 6 0 1.365973 -1.379693 0.182572 4 6 0 -0.260366 0.689403 -1.036250 5 6 0 0.808900 0.548151 1.480234 6 1 0 0.270868 1.008000 2.322589 7 6 0 0.909267 -0.842005 1.380673 8 1 0 0.479681 -1.488928 2.160804 9 1 0 1.292863 -2.464734 -0.001116 10 1 0 1.000552 2.389539 0.351562 11 6 0 2.386255 -0.662971 -0.636040 12 1 0 3.396037 -1.095385 -0.393106 13 1 0 2.207151 -0.865492 -1.726334 14 6 0 2.414904 0.836302 -0.386250 15 1 0 3.330618 1.089885 0.220087 16 1 0 2.508208 1.392207 -1.355166 17 6 0 -1.503154 -1.110096 -0.229488 18 8 0 -2.155446 0.049992 0.224448 19 6 0 -1.435728 1.164107 -0.253253 20 8 0 -2.017890 -2.172569 0.079954 21 8 0 -1.883012 2.258714 0.049173 22 1 0 0.220580 1.300438 -1.803927 23 1 0 0.058680 -1.384415 -1.815972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598648 0.8557682 0.6511966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6066744027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.011501 0.001826 -0.006248 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503938877200E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 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 -0.000836155 -0.000847733 0.001058713 2 6 0.001191657 0.000203189 0.000690509 3 6 -0.000317604 0.000982318 0.004357018 4 6 -0.000284097 0.004687712 -0.000439976 5 6 0.000720575 -0.001108114 -0.000408215 6 1 -0.000139263 -0.000214421 -0.000132732 7 6 -0.000808884 -0.000035141 -0.002436264 8 1 -0.000201283 -0.000150248 -0.000089139 9 1 -0.000682631 0.000165880 -0.000901715 10 1 0.001178838 -0.000340081 0.000421719 11 6 -0.001034183 -0.000344877 0.000708005 12 1 0.000134618 0.000446711 -0.000088882 13 1 0.000353803 0.000070512 0.000460262 14 6 0.000073201 -0.000437181 -0.003067630 15 1 -0.000086776 -0.000717008 0.000346625 16 1 -0.001083486 0.000241384 -0.000495874 17 6 -0.000437688 0.001144527 0.001815160 18 8 0.000971541 -0.001523756 -0.000016852 19 6 0.000556646 -0.001590611 0.000374027 20 8 -0.000005579 0.000613062 0.000298353 21 8 0.000142901 -0.000882835 -0.000196702 22 1 -0.000079924 -0.000188689 -0.002175101 23 1 0.000673773 -0.000174603 -0.000081311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687712 RMS 0.001142190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002636209 RMS 0.000586671 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08621 0.00189 0.00360 0.00687 0.00868 Eigenvalues --- 0.01044 0.01276 0.01597 0.01771 0.01935 Eigenvalues --- 0.02135 0.02485 0.02747 0.02907 0.03139 Eigenvalues --- 0.03293 0.03356 0.03466 0.03641 0.03793 Eigenvalues --- 0.04028 0.04098 0.04245 0.04410 0.04693 Eigenvalues --- 0.06061 0.06229 0.06361 0.06712 0.07088 Eigenvalues --- 0.07960 0.09235 0.09779 0.10060 0.10288 Eigenvalues --- 0.12023 0.12780 0.15151 0.16272 0.22042 Eigenvalues --- 0.23039 0.26324 0.29716 0.30553 0.32599 Eigenvalues --- 0.37986 0.38665 0.39836 0.39952 0.40110 Eigenvalues --- 0.40499 0.40550 0.40792 0.41000 0.41383 Eigenvalues --- 0.43625 0.44256 0.46148 0.57934 0.75101 Eigenvalues --- 0.83405 0.94717 0.96467 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.60956 0.57416 0.20429 -0.14613 0.12943 D54 D69 R9 D38 A23 1 -0.12188 0.12017 -0.10950 0.10311 -0.10085 RFO step: Lambda0=1.478299583D-08 Lambda=-1.15561017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04685487 RMS(Int)= 0.00107442 Iteration 2 RMS(Cart)= 0.00136354 RMS(Int)= 0.00027397 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00027397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09767 -0.00099 0.00000 -0.00623 -0.00627 4.09141 R2 2.66309 0.00029 0.00000 -0.00426 -0.00453 2.65855 R3 2.81700 -0.00065 0.00000 -0.00271 -0.00277 2.81423 R4 2.06710 -0.00028 0.00000 -0.00134 -0.00134 2.06575 R5 4.08609 0.00015 0.00000 0.00428 0.00419 4.09028 R6 2.63634 -0.00063 0.00000 -0.00167 -0.00164 2.63471 R7 2.08162 0.00018 0.00000 0.00146 0.00146 2.08308 R8 2.82219 -0.00195 0.00000 -0.00851 -0.00851 2.81368 R9 2.62742 0.00264 0.00000 0.00256 0.00268 2.63010 R10 2.08419 -0.00009 0.00000 -0.00049 -0.00049 2.08370 R11 2.81867 0.00027 0.00000 -0.00540 -0.00537 2.81329 R12 2.81557 -0.00185 0.00000 -0.00456 -0.00455 2.81102 R13 2.06491 -0.00066 0.00000 -0.00012 -0.00012 2.06479 R14 2.07913 0.00007 0.00000 0.00049 0.00049 2.07962 R15 2.64056 0.00120 0.00000 -0.00038 -0.00022 2.64034 R16 2.08012 -0.00007 0.00000 0.00022 0.00022 2.08034 R17 2.12597 0.00021 0.00000 0.00122 0.00122 2.12719 R18 2.12276 -0.00001 0.00000 -0.00060 -0.00060 2.12216 R19 2.87278 0.00177 0.00000 0.00622 0.00628 2.87906 R20 2.13002 -0.00016 0.00000 -0.00034 -0.00034 2.12968 R21 2.11829 -0.00017 0.00000 0.00184 0.00184 2.12013 R22 2.65730 0.00175 0.00000 0.00637 0.00641 2.66371 R23 2.30636 0.00054 0.00000 0.00021 0.00021 2.30658 R24 2.66407 -0.00018 0.00000 -0.00041 -0.00034 2.66374 R25 2.30647 0.00063 0.00000 0.00067 0.00067 2.30714 A1 1.85672 -0.00003 0.00000 0.00331 0.00241 1.85913 A2 1.81296 -0.00017 0.00000 -0.03359 -0.03330 1.77965 A3 1.52962 -0.00010 0.00000 0.01066 0.01113 1.54076 A4 1.86677 -0.00012 0.00000 -0.00080 -0.00063 1.86614 A5 2.20547 0.00020 0.00000 -0.00047 -0.00072 2.20475 A6 2.08811 0.00008 0.00000 0.01015 0.01012 2.09822 A7 1.71623 -0.00028 0.00000 -0.01005 -0.00990 1.70633 A8 1.67967 0.00074 0.00000 0.01842 0.01854 1.69821 A9 1.67868 -0.00071 0.00000 -0.01816 -0.01836 1.66032 A10 2.09624 -0.00004 0.00000 -0.00083 -0.00071 2.09553 A11 2.06306 0.00063 0.00000 0.01386 0.01333 2.07639 A12 2.04881 -0.00050 0.00000 -0.00921 -0.00881 2.04000 A13 1.68105 -0.00039 0.00000 0.01166 0.01166 1.69271 A14 1.72700 -0.00008 0.00000 -0.01526 -0.01505 1.71195 A15 1.64569 -0.00030 0.00000 0.00218 0.00194 1.64762 A16 2.09694 0.00017 0.00000 -0.00314 -0.00305 2.09389 A17 2.10807 -0.00046 0.00000 -0.00553 -0.00588 2.10218 A18 2.01160 0.00059 0.00000 0.00898 0.00929 2.02089 A19 1.88390 0.00062 0.00000 0.00808 0.00711 1.89101 A20 1.86444 0.00130 0.00000 0.00688 0.00686 1.87130 A21 2.18622 0.00012 0.00000 0.01229 0.01220 2.19842 A22 1.67672 -0.00034 0.00000 0.02335 0.02370 1.70042 A23 1.56982 -0.00033 0.00000 -0.01978 -0.01939 1.55043 A24 2.13916 -0.00148 0.00000 -0.02430 -0.02418 2.11499 A25 2.11242 -0.00021 0.00000 -0.00230 -0.00212 2.11030 A26 2.05881 -0.00003 0.00000 0.00079 0.00042 2.05923 A27 2.10075 0.00023 0.00000 0.00087 0.00105 2.10179 A28 2.05978 0.00009 0.00000 0.00381 0.00351 2.06329 A29 2.10788 -0.00001 0.00000 -0.00139 -0.00123 2.10665 A30 2.10153 -0.00003 0.00000 -0.00303 -0.00291 2.09861 A31 1.88679 0.00023 0.00000 -0.00751 -0.00704 1.87975 A32 1.91452 -0.00006 0.00000 0.00280 0.00314 1.91766 A33 1.97861 -0.00042 0.00000 0.00071 -0.00061 1.97801 A34 1.85814 -0.00014 0.00000 0.00078 0.00059 1.85873 A35 1.90358 0.00013 0.00000 0.00186 0.00217 1.90575 A36 1.91803 0.00028 0.00000 0.00121 0.00166 1.91968 A37 1.96776 0.00091 0.00000 0.01295 0.01159 1.97935 A38 1.86332 -0.00024 0.00000 0.00487 0.00513 1.86845 A39 1.93823 -0.00046 0.00000 -0.00888 -0.00834 1.92989 A40 1.90242 -0.00017 0.00000 0.00051 0.00081 1.90323 A41 1.92691 -0.00031 0.00000 -0.00712 -0.00670 1.92021 A42 1.86062 0.00023 0.00000 -0.00258 -0.00278 1.85784 A43 1.90587 -0.00116 0.00000 -0.00368 -0.00381 1.90206 A44 2.34997 0.00023 0.00000 0.00233 0.00239 2.35236 A45 2.02718 0.00092 0.00000 0.00142 0.00148 2.02866 A46 1.88155 0.00095 0.00000 0.00335 0.00335 1.88489 A47 1.90606 -0.00097 0.00000 -0.00575 -0.00578 1.90028 A48 2.35329 -0.00020 0.00000 -0.00016 -0.00014 2.35314 A49 2.02383 0.00117 0.00000 0.00591 0.00593 2.02976 D1 1.13570 -0.00069 0.00000 -0.06008 -0.05991 1.07578 D2 -3.01935 -0.00064 0.00000 -0.06386 -0.06364 -3.08299 D3 -0.98743 -0.00011 0.00000 -0.05665 -0.05614 -1.04357 D4 -0.83114 -0.00048 0.00000 -0.04631 -0.04634 -0.87748 D5 1.29700 -0.00042 0.00000 -0.05009 -0.05007 1.24693 D6 -2.95426 0.00010 0.00000 -0.04288 -0.04257 -2.99683 D7 -2.92514 -0.00052 0.00000 -0.05640 -0.05640 -2.98155 D8 -0.79701 -0.00047 0.00000 -0.06018 -0.06013 -0.85714 D9 1.23491 0.00006 0.00000 -0.05298 -0.05263 1.18228 D10 -0.15254 0.00018 0.00000 0.06528 0.06547 -0.08707 D11 -1.93900 -0.00019 0.00000 0.03337 0.03327 -1.90574 D12 1.64791 0.00030 0.00000 0.05172 0.05157 1.69948 D13 1.77684 -0.00008 0.00000 0.02843 0.02871 1.80555 D14 -0.00962 -0.00044 0.00000 -0.00348 -0.00350 -0.01312 D15 -2.70589 0.00005 0.00000 0.01487 0.01480 -2.69109 D16 -1.88725 0.00025 0.00000 0.04888 0.04925 -1.83801 D17 2.60947 -0.00011 0.00000 0.01696 0.01704 2.62651 D18 -0.08680 0.00037 0.00000 0.03532 0.03534 -0.05146 D19 1.96259 0.00019 0.00000 -0.00596 -0.00638 1.95621 D20 -1.20054 0.00015 0.00000 -0.00176 -0.00210 -1.20264 D21 0.00302 0.00034 0.00000 0.00512 0.00520 0.00822 D22 3.12309 0.00030 0.00000 0.00933 0.00948 3.13256 D23 -2.65791 -0.00001 0.00000 -0.01020 -0.01024 -2.66815 D24 0.46216 -0.00005 0.00000 -0.00600 -0.00597 0.45619 D25 -0.86892 -0.00072 0.00000 -0.05613 -0.05630 -0.92521 D26 1.04919 0.00068 0.00000 -0.03793 -0.03778 1.01140 D27 -3.09135 -0.00087 0.00000 -0.06334 -0.06330 3.12854 D28 -2.99357 -0.00080 0.00000 -0.05749 -0.05776 -3.05133 D29 -1.07547 0.00060 0.00000 -0.03929 -0.03925 -1.11471 D30 1.06718 -0.00095 0.00000 -0.06469 -0.06476 1.00242 D31 1.22123 -0.00029 0.00000 -0.04811 -0.04857 1.17267 D32 3.13934 0.00111 0.00000 -0.02991 -0.03006 3.10928 D33 -1.00120 -0.00044 0.00000 -0.05532 -0.05557 -1.05677 D34 -1.82668 -0.00038 0.00000 -0.00297 -0.00322 -1.82990 D35 1.15515 -0.00052 0.00000 -0.00733 -0.00769 1.14746 D36 -0.04240 0.00030 0.00000 0.01241 0.01242 -0.02998 D37 2.93943 0.00017 0.00000 0.00804 0.00795 2.94738 D38 2.68228 0.00043 0.00000 0.02037 0.02062 2.70290 D39 -0.61907 0.00030 0.00000 0.01600 0.01615 -0.60293 D40 -1.05982 0.00020 0.00000 -0.05623 -0.05599 -1.11582 D41 3.13479 0.00003 0.00000 -0.06762 -0.06733 3.06746 D42 1.11315 0.00013 0.00000 -0.06272 -0.06260 1.05054 D43 0.73636 -0.00038 0.00000 -0.07507 -0.07517 0.66119 D44 -1.35221 -0.00055 0.00000 -0.08646 -0.08651 -1.43872 D45 2.90933 -0.00046 0.00000 -0.08155 -0.08178 2.82755 D46 -2.81079 -0.00015 0.00000 -0.06551 -0.06550 -2.87629 D47 1.38382 -0.00032 0.00000 -0.07690 -0.07684 1.30698 D48 -0.63782 -0.00023 0.00000 -0.07199 -0.07211 -0.70994 D49 -1.13499 -0.00032 0.00000 -0.00559 -0.00517 -1.14016 D50 1.82832 -0.00005 0.00000 -0.00969 -0.00939 1.81893 D51 -2.95360 -0.00002 0.00000 0.00601 0.00618 -2.94742 D52 0.00970 0.00025 0.00000 0.00191 0.00196 0.01166 D53 0.58999 -0.00101 0.00000 0.00308 0.00307 0.59306 D54 -2.72989 -0.00074 0.00000 -0.00101 -0.00115 -2.73104 D55 -2.84685 -0.00013 0.00000 -0.05106 -0.05125 -2.89810 D56 -0.82744 -0.00020 0.00000 -0.05279 -0.05278 -0.88022 D57 1.32377 -0.00018 0.00000 -0.04860 -0.04869 1.27508 D58 1.69153 0.00059 0.00000 -0.06514 -0.06507 1.62647 D59 -2.57224 0.00053 0.00000 -0.06687 -0.06661 -2.63884 D60 -0.42103 0.00054 0.00000 -0.06268 -0.06251 -0.48354 D61 -1.06663 -0.00027 0.00000 -0.06547 -0.06553 -1.13216 D62 0.95278 -0.00034 0.00000 -0.06720 -0.06707 0.88571 D63 3.10399 -0.00032 0.00000 -0.06301 -0.06298 3.04102 D64 0.01328 0.00040 0.00000 0.00073 0.00064 0.01392 D65 -3.13150 0.00039 0.00000 0.00331 0.00313 -3.12836 D66 -1.92123 -0.00044 0.00000 -0.01799 -0.01758 -1.93881 D67 1.21718 -0.00044 0.00000 -0.01540 -0.01508 1.20209 D68 2.72437 0.00040 0.00000 -0.00582 -0.00570 2.71867 D69 -0.42041 0.00040 0.00000 -0.00324 -0.00321 -0.42361 D70 -0.05397 0.00031 0.00000 0.01965 0.01971 -0.03427 D71 -3.01795 0.00004 0.00000 0.02355 0.02373 -2.99422 D72 2.92897 0.00013 0.00000 0.01501 0.01495 2.94393 D73 -0.03500 -0.00014 0.00000 0.01892 0.01897 -0.01603 D74 -0.21552 0.00041 0.00000 0.09287 0.09300 -0.12252 D75 1.85030 0.00057 0.00000 0.10728 0.10725 1.95756 D76 -2.39468 0.00057 0.00000 0.10037 0.10055 -2.29413 D77 -2.31860 0.00030 0.00000 0.10063 0.10082 -2.21778 D78 -0.25278 0.00046 0.00000 0.11505 0.11507 -0.13771 D79 1.78542 0.00047 0.00000 0.10814 0.10837 1.89379 D80 1.93376 0.00024 0.00000 0.09794 0.09792 2.03167 D81 -2.28360 0.00039 0.00000 0.11235 0.11216 -2.17144 D82 -0.24540 0.00040 0.00000 0.10544 0.10547 -0.13994 D83 0.00532 -0.00009 0.00000 -0.00465 -0.00480 0.00052 D84 -3.11921 -0.00006 0.00000 -0.00801 -0.00821 -3.12741 D85 -0.01136 -0.00018 0.00000 0.00252 0.00267 -0.00870 D86 3.13274 -0.00018 0.00000 0.00049 0.00070 3.13345 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.216163 0.001800 NO RMS Displacement 0.046834 0.001200 NO Predicted change in Energy=-7.245333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734403 0.320849 0.183811 2 6 0 0.936200 -0.360391 -0.808646 3 6 0 -0.073506 1.555128 0.820634 4 6 0 -1.186129 -0.721945 -0.585079 5 6 0 0.854780 0.942379 -1.298573 6 1 0 1.028254 1.157655 -2.363768 7 6 0 0.353797 1.932166 -0.449142 8 1 0 0.142821 2.940706 -0.836757 9 1 0 -0.639233 2.266266 1.445188 10 1 0 1.149137 -1.196220 -1.495049 11 6 0 0.612826 0.454785 1.551740 12 1 0 1.405451 0.918608 2.202682 13 1 0 -0.111014 -0.053408 2.243778 14 6 0 1.259351 -0.571135 0.629439 15 1 0 2.379682 -0.501738 0.730059 16 1 0 0.975322 -1.608251 0.949497 17 6 0 -2.447895 1.225936 -0.759348 18 8 0 -2.328049 0.712500 -2.066605 19 6 0 -1.573183 -0.476072 -2.000166 20 8 0 -3.092999 2.255341 -0.641033 21 8 0 -1.383582 -1.056217 -3.057542 22 1 0 -0.954420 -1.728510 -0.228700 23 1 0 -2.046704 0.259128 1.229581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.929365 0.000000 3 C 2.165079 2.709847 0.000000 4 C 1.406846 2.164483 2.898107 0.000000 5 C 3.047561 1.394226 2.393369 2.728435 0.000000 6 H 3.850023 2.175165 3.392975 3.405895 1.100490 7 C 2.712481 2.392541 1.391789 3.071508 1.397209 8 H 3.380707 3.395215 2.171076 3.904416 2.171053 9 H 2.564199 3.802774 1.102648 3.653832 3.393078 10 H 3.665361 1.102316 3.798310 2.550773 2.167684 11 C 2.720046 2.518036 1.488731 3.030995 2.901822 12 H 3.780455 3.305167 2.121916 4.144793 3.544374 13 H 2.649325 3.241634 2.148053 3.099233 3.804287 14 C 3.155437 1.488935 2.516755 2.734624 2.484277 15 H 4.230925 2.114529 3.202660 3.806978 2.919957 16 H 3.413255 2.156328 3.335208 2.795054 3.402067 17 C 1.489228 3.737775 2.870964 2.327373 3.358397 18 O 2.360123 3.659082 3.758875 2.357231 3.282243 19 C 2.330415 2.780307 3.785726 1.487527 2.898144 20 O 2.503679 4.806724 3.426967 3.536031 4.212029 21 O 3.539174 3.305011 4.855479 2.502758 3.478307 22 H 2.231235 2.404690 3.558004 1.092642 3.398747 23 H 1.093149 3.665500 2.395906 2.235193 3.908581 6 7 8 9 10 6 H 0.000000 7 C 2.172683 0.000000 8 H 2.508989 1.100868 0.000000 9 H 4.303218 2.164768 2.504746 0.000000 10 H 2.511974 3.393123 4.308153 4.881810 0.000000 11 C 3.999726 2.500656 3.479314 2.204647 3.506618 12 H 4.588233 3.027449 3.862811 2.563340 4.267482 13 H 4.898376 3.377924 4.303353 2.509511 4.107654 14 C 3.464305 2.872261 3.966031 3.510116 2.217279 15 H 3.761876 3.379144 4.394188 4.157777 2.635840 16 H 4.316337 3.857076 4.957497 4.226627 2.485113 17 C 3.829156 2.905937 3.107770 3.035378 4.398492 18 O 3.398712 3.360963 3.547200 4.195114 4.007582 19 C 3.093339 3.452324 3.996569 4.501461 2.860905 20 O 4.599724 3.467228 3.313391 3.220776 5.535190 21 O 3.346566 4.330435 4.820496 5.645133 2.979203 22 H 4.101154 3.893658 4.834796 4.342750 2.512354 23 H 4.814029 3.373362 4.031703 2.460907 4.444665 11 12 13 14 15 11 C 0.000000 12 H 1.125660 0.000000 13 H 1.122996 1.801713 0.000000 14 C 1.523531 2.171583 2.179916 0.000000 15 H 2.170685 2.266081 2.948882 1.126978 0.000000 16 H 2.179499 2.853156 2.296263 1.121926 1.801319 17 C 3.912008 4.869943 4.014535 4.347627 5.339352 18 O 4.669859 5.675237 4.907266 4.667528 5.608782 19 C 4.273309 5.336789 4.508619 3.866149 4.804157 20 O 4.667268 5.487223 4.748124 5.342847 6.279459 21 O 5.245403 6.272846 5.543379 4.562262 5.368009 22 H 3.223818 4.299749 3.103296 2.641345 3.679731 23 H 2.686107 3.646809 2.207526 3.461143 4.518997 16 17 18 19 20 16 H 0.000000 17 C 4.761426 0.000000 18 O 5.039347 1.409575 0.000000 19 C 4.059214 2.280698 1.409590 0.000000 20 O 5.831668 1.220587 2.235567 3.408475 0.000000 21 O 4.682471 3.409205 2.236590 1.220885 4.441625 22 H 2.264181 3.352730 3.350117 2.256005 4.540331 23 H 3.563452 2.247555 3.339093 3.346044 2.928957 21 22 23 21 O 0.000000 22 H 2.939134 0.000000 23 H 4.533132 2.696363 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 -0.299782 -0.717614 -1.031820 2 6 0 1.266488 1.332678 0.355365 3 6 0 1.331339 -1.373574 0.231797 4 6 0 -0.264980 0.688802 -1.032084 5 6 0 0.828120 0.613892 1.466692 6 1 0 0.310683 1.117205 2.297362 7 6 0 0.882689 -0.781039 1.408527 8 1 0 0.420629 -1.387581 2.202579 9 1 0 1.215477 -2.459999 0.083170 10 1 0 1.071927 2.415478 0.286140 11 6 0 2.384163 -0.716064 -0.590131 12 1 0 3.379407 -1.131410 -0.267506 13 1 0 2.256345 -0.996820 -1.669927 14 6 0 2.403563 0.800421 -0.445066 15 1 0 3.351149 1.107355 0.082146 16 1 0 2.432884 1.282778 -1.457583 17 6 0 -1.490409 -1.121603 -0.233695 18 8 0 -2.152822 0.036964 0.219993 19 6 0 -1.441115 1.158491 -0.251804 20 8 0 -1.993835 -2.188513 0.079507 21 8 0 -1.893326 2.251871 0.049167 22 1 0 0.194609 1.319104 -1.797174 23 1 0 0.086316 -1.375023 -1.815221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557079 0.8595011 0.6525467 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7168210507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009985 -0.000036 0.000521 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511629829984E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 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 0.000160694 0.000179309 0.000496983 2 6 0.000666457 0.001260530 -0.001318114 3 6 -0.000571524 0.002360539 0.001424433 4 6 0.000464055 -0.000848698 -0.000166534 5 6 0.000416364 -0.001470097 -0.000034938 6 1 -0.000075548 -0.000056108 0.000049595 7 6 -0.001586770 0.000331695 -0.001228159 8 1 0.000070401 -0.000004396 0.000113722 9 1 -0.000221063 0.000253558 -0.000330584 10 1 0.000325009 0.000008269 0.000306699 11 6 0.000624233 -0.001504013 -0.000027625 12 1 0.000202106 -0.000188832 -0.000097957 13 1 0.000483196 -0.000090625 0.000236039 14 6 0.000728284 -0.000756867 0.001643716 15 1 -0.000168960 -0.000218576 0.000315487 16 1 -0.000450407 0.000140281 -0.000216796 17 6 -0.000852597 0.000071874 -0.000620944 18 8 0.000058824 0.000195181 -0.000019266 19 6 -0.000159519 0.000629475 -0.000511226 20 8 0.000370394 -0.000324511 -0.000189344 21 8 -0.000451084 0.000216997 0.000498589 22 1 -0.000330085 -0.000262943 -0.000411735 23 1 0.000297540 0.000077960 0.000087957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360539 RMS 0.000662085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330977 RMS 0.000338639 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08650 0.00107 0.00358 0.00702 0.00890 Eigenvalues --- 0.01047 0.01258 0.01589 0.01767 0.01927 Eigenvalues --- 0.02140 0.02493 0.02781 0.02895 0.03154 Eigenvalues --- 0.03304 0.03378 0.03463 0.03647 0.03796 Eigenvalues --- 0.03998 0.04122 0.04242 0.04419 0.04712 Eigenvalues --- 0.06089 0.06224 0.06338 0.06684 0.07079 Eigenvalues --- 0.07994 0.09277 0.09794 0.10081 0.10280 Eigenvalues --- 0.12043 0.12805 0.15175 0.16499 0.22043 Eigenvalues --- 0.23061 0.26397 0.29719 0.30666 0.32612 Eigenvalues --- 0.38038 0.38794 0.39838 0.39963 0.40111 Eigenvalues --- 0.40500 0.40552 0.40792 0.41006 0.41385 Eigenvalues --- 0.43791 0.44285 0.46221 0.58073 0.75272 Eigenvalues --- 0.83517 0.94717 0.96470 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.61230 0.57159 0.20483 -0.14527 0.12543 D54 D69 R9 A23 D38 1 -0.12088 0.11474 -0.11145 -0.10253 0.10239 RFO step: Lambda0=2.916300633D-06 Lambda=-6.74463341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05267591 RMS(Int)= 0.00140190 Iteration 2 RMS(Cart)= 0.00184563 RMS(Int)= 0.00038673 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00038673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09141 0.00001 0.00000 -0.01629 -0.01629 4.07511 R2 2.65855 0.00071 0.00000 -0.00010 -0.00032 2.65824 R3 2.81423 0.00067 0.00000 0.00377 0.00372 2.81795 R4 2.06575 -0.00001 0.00000 -0.00007 -0.00007 2.06569 R5 4.09028 0.00062 0.00000 0.02062 0.02063 4.11091 R6 2.63471 -0.00066 0.00000 -0.00268 -0.00262 2.63208 R7 2.08308 -0.00013 0.00000 0.00021 0.00021 2.08329 R8 2.81368 0.00146 0.00000 0.00454 0.00434 2.81802 R9 2.63010 0.00068 0.00000 -0.00109 -0.00087 2.62923 R10 2.08370 0.00009 0.00000 -0.00014 -0.00014 2.08357 R11 2.81329 0.00233 0.00000 0.00468 0.00463 2.81793 R12 2.81102 0.00052 0.00000 0.00714 0.00705 2.81807 R13 2.06479 0.00004 0.00000 -0.00079 -0.00079 2.06400 R14 2.07962 -0.00007 0.00000 0.00014 0.00014 2.07976 R15 2.64034 0.00086 0.00000 0.00212 0.00241 2.64275 R16 2.08034 -0.00006 0.00000 -0.00025 -0.00025 2.08009 R17 2.12719 0.00001 0.00000 0.00117 0.00117 2.12836 R18 2.12216 -0.00012 0.00000 -0.00056 -0.00056 2.12160 R19 2.87906 -0.00006 0.00000 -0.00170 -0.00199 2.87706 R20 2.12968 -0.00015 0.00000 -0.00091 -0.00091 2.12877 R21 2.12013 -0.00008 0.00000 0.00095 0.00095 2.12109 R22 2.66371 -0.00037 0.00000 -0.00522 -0.00502 2.65869 R23 2.30658 -0.00049 0.00000 -0.00076 -0.00076 2.30582 R24 2.66374 -0.00018 0.00000 -0.00046 -0.00028 2.66346 R25 2.30714 -0.00060 0.00000 -0.00160 -0.00160 2.30554 A1 1.85913 0.00029 0.00000 0.03343 0.03265 1.89178 A2 1.77965 0.00008 0.00000 -0.01636 -0.01601 1.76364 A3 1.54076 -0.00024 0.00000 -0.02173 -0.02143 1.51933 A4 1.86614 -0.00021 0.00000 0.00295 0.00292 1.86906 A5 2.20475 0.00007 0.00000 -0.00259 -0.00226 2.20249 A6 2.09822 0.00010 0.00000 0.00216 0.00189 2.10012 A7 1.70633 -0.00043 0.00000 -0.01249 -0.01251 1.69382 A8 1.69821 0.00014 0.00000 0.00520 0.00551 1.70372 A9 1.66032 0.00019 0.00000 -0.00641 -0.00668 1.65364 A10 2.09553 -0.00011 0.00000 -0.00299 -0.00280 2.09272 A11 2.07639 0.00037 0.00000 0.01933 0.01880 2.09518 A12 2.04000 -0.00020 0.00000 -0.01081 -0.01052 2.02948 A13 1.69271 -0.00051 0.00000 -0.00760 -0.00765 1.68506 A14 1.71195 0.00011 0.00000 0.00219 0.00251 1.71446 A15 1.64762 0.00003 0.00000 0.01062 0.01012 1.65774 A16 2.09389 0.00000 0.00000 -0.00032 -0.00019 2.09370 A17 2.10218 -0.00024 0.00000 -0.01102 -0.01132 2.09086 A18 2.02089 0.00039 0.00000 0.00949 0.00969 2.03058 A19 1.89101 -0.00014 0.00000 -0.02746 -0.02830 1.86271 A20 1.87130 -0.00037 0.00000 -0.00703 -0.00682 1.86447 A21 2.19842 0.00017 0.00000 0.00542 0.00534 2.20376 A22 1.70042 0.00043 0.00000 0.04934 0.04994 1.75037 A23 1.55043 -0.00002 0.00000 -0.00727 -0.00699 1.54344 A24 2.11499 0.00009 0.00000 -0.00328 -0.00344 2.11155 A25 2.11030 -0.00028 0.00000 -0.00207 -0.00176 2.10853 A26 2.05923 0.00047 0.00000 0.00504 0.00437 2.06360 A27 2.10179 -0.00020 0.00000 -0.00399 -0.00364 2.09815 A28 2.06329 -0.00022 0.00000 -0.00066 -0.00118 2.06211 A29 2.10665 0.00005 0.00000 0.00297 0.00321 2.10986 A30 2.09861 0.00023 0.00000 -0.00067 -0.00042 2.09819 A31 1.87975 0.00024 0.00000 -0.00367 -0.00309 1.87666 A32 1.91766 0.00002 0.00000 -0.00116 -0.00061 1.91706 A33 1.97801 0.00024 0.00000 0.01250 0.01063 1.98863 A34 1.85873 -0.00005 0.00000 -0.00082 -0.00111 1.85762 A35 1.90575 -0.00033 0.00000 -0.00874 -0.00792 1.89783 A36 1.91968 -0.00014 0.00000 0.00090 0.00117 1.92085 A37 1.97935 -0.00024 0.00000 -0.00249 -0.00453 1.97482 A38 1.86845 0.00019 0.00000 0.00655 0.00714 1.87558 A39 1.92989 0.00001 0.00000 -0.00762 -0.00694 1.92295 A40 1.90323 -0.00012 0.00000 -0.00156 -0.00070 1.90253 A41 1.92021 0.00015 0.00000 0.00574 0.00608 1.92629 A42 1.85784 0.00002 0.00000 -0.00044 -0.00074 1.85710 A43 1.90206 0.00025 0.00000 0.00163 0.00145 1.90351 A44 2.35236 0.00002 0.00000 -0.00071 -0.00063 2.35173 A45 2.02866 -0.00027 0.00000 -0.00082 -0.00074 2.02791 A46 1.88489 -0.00004 0.00000 -0.00232 -0.00225 1.88264 A47 1.90028 0.00036 0.00000 0.00497 0.00472 1.90500 A48 2.35314 -0.00001 0.00000 -0.00123 -0.00114 2.35200 A49 2.02976 -0.00035 0.00000 -0.00374 -0.00365 2.02611 D1 1.07578 -0.00013 0.00000 -0.04792 -0.04829 1.02749 D2 -3.08299 -0.00023 0.00000 -0.04959 -0.04976 -3.13275 D3 -1.04357 0.00019 0.00000 -0.03744 -0.03736 -1.08093 D4 -0.87748 -0.00003 0.00000 -0.05616 -0.05611 -0.93358 D5 1.24693 -0.00013 0.00000 -0.05783 -0.05757 1.18936 D6 -2.99683 0.00029 0.00000 -0.04568 -0.04517 -3.04201 D7 -2.98155 -0.00009 0.00000 -0.05194 -0.05234 -3.03389 D8 -0.85714 -0.00019 0.00000 -0.05361 -0.05381 -0.91094 D9 1.18228 0.00023 0.00000 -0.04146 -0.04141 1.14088 D10 -0.08707 0.00017 0.00000 0.06135 0.06135 -0.02572 D11 -1.90574 -0.00010 0.00000 0.01972 0.01947 -1.88627 D12 1.69948 0.00012 0.00000 0.03197 0.03171 1.73118 D13 1.80555 0.00030 0.00000 0.05819 0.05841 1.86396 D14 -0.01312 0.00002 0.00000 0.01657 0.01653 0.00341 D15 -2.69109 0.00024 0.00000 0.02882 0.02877 -2.66232 D16 -1.83801 0.00022 0.00000 0.06427 0.06447 -1.77353 D17 2.62651 -0.00005 0.00000 0.02264 0.02259 2.64911 D18 -0.05146 0.00017 0.00000 0.03489 0.03483 -0.01663 D19 1.95621 0.00020 0.00000 0.01247 0.01175 1.96796 D20 -1.20264 0.00026 0.00000 0.02005 0.01950 -1.18314 D21 0.00822 -0.00007 0.00000 -0.01866 -0.01859 -0.01036 D22 3.13256 -0.00001 0.00000 -0.01108 -0.01084 3.12173 D23 -2.66815 0.00000 0.00000 -0.02262 -0.02276 -2.69091 D24 0.45619 0.00006 0.00000 -0.01504 -0.01501 0.44118 D25 -0.92521 -0.00027 0.00000 -0.05661 -0.05596 -0.98117 D26 1.01140 -0.00053 0.00000 -0.05159 -0.05164 0.95977 D27 3.12854 -0.00041 0.00000 -0.05319 -0.05296 3.07557 D28 -3.05133 -0.00008 0.00000 -0.05182 -0.05141 -3.10274 D29 -1.11471 -0.00034 0.00000 -0.04680 -0.04709 -1.16181 D30 1.00242 -0.00023 0.00000 -0.04840 -0.04842 0.95400 D31 1.17267 0.00007 0.00000 -0.04042 -0.04028 1.13238 D32 3.10928 -0.00019 0.00000 -0.03540 -0.03596 3.07332 D33 -1.05677 -0.00008 0.00000 -0.03699 -0.03729 -1.09406 D34 -1.82990 0.00011 0.00000 0.01047 0.01015 -1.81975 D35 1.14746 0.00005 0.00000 0.00304 0.00282 1.15028 D36 -0.02998 -0.00003 0.00000 0.00801 0.00814 -0.02185 D37 2.94738 -0.00009 0.00000 0.00058 0.00081 2.94818 D38 2.70290 0.00006 0.00000 0.02067 0.02110 2.72401 D39 -0.60293 0.00000 0.00000 0.01324 0.01378 -0.58915 D40 -1.11582 -0.00002 0.00000 -0.07823 -0.07748 -1.19330 D41 3.06746 0.00015 0.00000 -0.07924 -0.07869 2.98877 D42 1.05054 0.00002 0.00000 -0.07844 -0.07819 0.97236 D43 0.66119 -0.00034 0.00000 -0.09247 -0.09225 0.56893 D44 -1.43872 -0.00017 0.00000 -0.09348 -0.09346 -1.53218 D45 2.82755 -0.00031 0.00000 -0.09268 -0.09296 2.73459 D46 -2.87629 -0.00024 0.00000 -0.07869 -0.07827 -2.95456 D47 1.30698 -0.00007 0.00000 -0.07969 -0.07948 1.22751 D48 -0.70994 -0.00021 0.00000 -0.07890 -0.07897 -0.78891 D49 -1.14016 -0.00032 0.00000 -0.00904 -0.00884 -1.14900 D50 1.81893 0.00002 0.00000 0.00099 0.00132 1.82024 D51 -2.94742 -0.00014 0.00000 -0.00681 -0.00702 -2.95444 D52 0.01166 0.00021 0.00000 0.00322 0.00314 0.01481 D53 0.59306 -0.00065 0.00000 -0.00361 -0.00404 0.58901 D54 -2.73104 -0.00030 0.00000 0.00642 0.00612 -2.72493 D55 -2.89810 -0.00034 0.00000 -0.08444 -0.08496 -2.98305 D56 -0.88022 -0.00026 0.00000 -0.08805 -0.08829 -0.96851 D57 1.27508 -0.00025 0.00000 -0.07877 -0.07950 1.19558 D58 1.62647 0.00028 0.00000 -0.07992 -0.07994 1.54652 D59 -2.63884 0.00037 0.00000 -0.08353 -0.08328 -2.72213 D60 -0.48354 0.00037 0.00000 -0.07425 -0.07449 -0.55803 D61 -1.13216 -0.00014 0.00000 -0.07493 -0.07513 -1.20729 D62 0.88571 -0.00005 0.00000 -0.07855 -0.07847 0.80725 D63 3.04102 -0.00005 0.00000 -0.06926 -0.06968 2.97134 D64 0.01392 0.00004 0.00000 -0.00924 -0.00936 0.00456 D65 -3.12836 0.00016 0.00000 0.00515 0.00495 -3.12341 D66 -1.93881 0.00012 0.00000 0.00323 0.00381 -1.93500 D67 1.20209 0.00024 0.00000 0.01761 0.01812 1.22021 D68 2.71867 -0.00013 0.00000 -0.01791 -0.01792 2.70075 D69 -0.42361 -0.00001 0.00000 -0.00353 -0.00361 -0.42723 D70 -0.03427 0.00025 0.00000 0.02893 0.02897 -0.00530 D71 -2.99422 -0.00008 0.00000 0.01855 0.01849 -2.97574 D72 2.94393 0.00018 0.00000 0.02172 0.02187 2.96579 D73 -0.01603 -0.00014 0.00000 0.01134 0.01138 -0.00465 D74 -0.12252 0.00024 0.00000 0.11492 0.11492 -0.00760 D75 1.95756 0.00024 0.00000 0.12054 0.12055 2.07811 D76 -2.29413 0.00028 0.00000 0.12235 0.12271 -2.17142 D77 -2.21778 0.00000 0.00000 0.11755 0.11752 -2.10026 D78 -0.13771 0.00001 0.00000 0.12317 0.12316 -0.01455 D79 1.89379 0.00004 0.00000 0.12498 0.12531 2.01910 D80 2.03167 0.00033 0.00000 0.12310 0.12277 2.15445 D81 -2.17144 0.00033 0.00000 0.12871 0.12841 -2.04303 D82 -0.13994 0.00037 0.00000 0.13053 0.13056 -0.00938 D83 0.00052 0.00010 0.00000 0.01288 0.01266 0.01318 D84 -3.12741 0.00005 0.00000 0.00689 0.00653 -3.12089 D85 -0.00870 -0.00009 0.00000 -0.00258 -0.00237 -0.01106 D86 3.13345 -0.00019 0.00000 -0.01397 -0.01368 3.11977 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.218486 0.001800 NO RMS Displacement 0.052619 0.001200 NO Predicted change in Energy=-4.438837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706414 0.287307 0.170726 2 6 0 0.964855 -0.362420 -0.785600 3 6 0 -0.089780 1.563922 0.808730 4 6 0 -1.173233 -0.734540 -0.635680 5 6 0 0.877937 0.933940 -1.287490 6 1 0 1.072895 1.141055 -2.350662 7 6 0 0.337495 1.927154 -0.464568 8 1 0 0.108404 2.922516 -0.874918 9 1 0 -0.678000 2.272413 1.415123 10 1 0 1.211559 -1.197946 -1.461159 11 6 0 0.632623 0.494495 1.555784 12 1 0 1.463610 0.987319 2.134653 13 1 0 -0.052171 0.031183 2.315298 14 6 0 1.230884 -0.585302 0.664685 15 1 0 2.348507 -0.599267 0.805129 16 1 0 0.859704 -1.598046 0.975211 17 6 0 -2.459367 1.207719 -0.729032 18 8 0 -2.359103 0.740597 -2.052345 19 6 0 -1.593274 -0.442524 -2.036445 20 8 0 -3.116431 2.222633 -0.564507 21 8 0 -1.431550 -0.991457 -3.113947 22 1 0 -0.943155 -1.754097 -0.318637 23 1 0 -1.979490 0.200904 1.225649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.910736 0.000000 3 C 2.156456 2.713842 0.000000 4 C 1.406678 2.175401 2.922862 0.000000 5 C 3.037005 1.392837 2.393218 2.723230 0.000000 6 H 3.848486 2.172908 3.392992 3.391771 1.100564 7 C 2.696343 2.395577 1.391327 3.065321 1.398482 8 H 3.366194 3.395923 2.172493 3.882510 2.171827 9 H 2.558672 3.805850 1.102576 3.673256 3.393607 10 H 3.658359 1.102427 3.804444 2.565813 2.164809 11 C 2.726244 2.515306 1.491184 3.094214 2.887473 12 H 3.794216 3.255523 2.122160 4.194340 3.472308 13 H 2.720535 3.287070 2.149523 3.248289 3.828857 14 C 3.103734 1.491233 2.526671 2.737335 2.498731 15 H 4.198912 2.121558 3.259546 3.807477 2.982004 16 H 3.284313 2.153668 3.305643 2.733761 3.395747 17 C 1.491195 3.767471 2.847198 2.331357 3.394766 18 O 2.360830 3.724243 3.743454 2.364160 3.331789 19 C 2.327457 2.848693 3.792274 1.491258 2.926170 20 O 2.504836 4.836143 3.388259 3.539203 4.258922 21 O 3.535515 3.399947 4.870083 2.504903 3.518072 22 H 2.233690 2.407348 3.606724 1.092222 3.388303 23 H 1.093113 3.609934 2.366991 2.233752 3.875319 6 7 8 9 10 6 H 0.000000 7 C 2.171662 0.000000 8 H 2.506326 1.100734 0.000000 9 H 4.304270 2.164179 2.507060 0.000000 10 H 2.506266 3.394617 4.305675 4.887414 0.000000 11 C 3.983994 2.494280 3.475400 2.213258 3.507345 12 H 4.504925 2.984523 3.826106 2.599170 4.215303 13 H 4.926334 3.387358 4.308487 2.495012 4.167661 14 C 3.478159 2.895823 3.991883 3.517603 2.212447 15 H 3.822947 3.469740 4.499286 4.216442 2.605212 16 H 4.313880 3.843527 4.941954 4.187900 2.493949 17 C 3.887288 2.899994 3.091158 2.983997 4.449600 18 O 3.468136 3.346729 3.497956 4.146794 4.105737 19 C 3.116875 3.437156 3.945674 4.485747 2.961200 20 O 4.680877 3.467983 3.314476 3.141235 5.588904 21 O 3.376752 4.320534 4.764860 5.633219 3.124159 22 H 4.071300 3.900381 4.825550 4.391926 2.501490 23 H 4.794887 3.347416 4.022295 2.453757 4.399831 11 12 13 14 15 11 C 0.000000 12 H 1.126279 0.000000 13 H 1.122702 1.801226 0.000000 14 C 1.522477 2.165203 2.179634 0.000000 15 H 2.168884 2.251207 2.905397 1.126499 0.000000 16 H 2.183428 2.897088 2.298202 1.122431 1.800839 17 C 3.910176 4.861997 4.055462 4.333051 5.360457 18 O 4.693568 5.674941 4.990141 4.693428 5.667626 19 C 4.328595 5.365356 4.640804 3.910545 4.861764 20 O 4.640851 5.457861 4.741880 5.319264 6.301156 21 O 5.317448 6.312314 5.694311 4.640213 5.459102 22 H 3.324560 4.396193 3.304345 2.656963 3.664904 23 H 2.649211 3.646872 2.220519 3.352507 4.421388 16 17 18 19 20 16 H 0.000000 17 C 4.668297 0.000000 18 O 4.999606 1.406916 0.000000 19 C 4.052457 2.276565 1.409440 0.000000 20 O 5.725205 1.220185 2.232407 3.404361 0.000000 21 O 4.726416 3.403029 2.233241 1.220038 4.434957 22 H 2.224567 3.352563 3.351738 2.256932 4.538498 23 H 3.370455 2.250496 3.343742 3.347300 2.929962 21 22 23 21 O 0.000000 22 H 2.938350 0.000000 23 H 4.533657 2.698303 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 -0.274804 -0.691947 -1.018012 2 6 0 1.297981 1.354861 0.327093 3 6 0 1.326274 -1.358096 0.263822 4 6 0 -0.286777 0.714680 -1.018672 5 6 0 0.855301 0.664661 1.452995 6 1 0 0.353697 1.193725 2.277450 7 6 0 0.873065 -0.733352 1.421443 8 1 0 0.389250 -1.311764 2.223303 9 1 0 1.189949 -2.444604 0.135024 10 1 0 1.128277 2.441153 0.246362 11 6 0 2.409579 -0.726820 -0.543377 12 1 0 3.393554 -1.093141 -0.135818 13 1 0 2.352129 -1.086226 -1.605444 14 6 0 2.400917 0.795174 -0.506008 15 1 0 3.373209 1.156919 -0.066930 16 1 0 2.349045 1.211236 -1.547186 17 6 0 -1.467048 -1.139950 -0.242442 18 8 0 -2.165621 -0.009688 0.220072 19 6 0 -1.485490 1.136537 -0.238306 20 8 0 -1.942460 -2.224524 0.051725 21 8 0 -1.981792 2.210250 0.060556 22 1 0 0.142492 1.364087 -1.784798 23 1 0 0.153399 -1.334184 -1.792009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593938 0.8511955 0.6472380 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1704168423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004631 -0.000284 -0.006896 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513714036670E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 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 -0.002882832 -0.000731192 0.000774488 2 6 0.001376846 0.000426409 -0.001113413 3 6 0.002214701 0.000675945 0.000436780 4 6 -0.000746611 0.002744080 -0.001480058 5 6 -0.000078816 -0.001667641 0.000606553 6 1 0.000053820 -0.000135298 0.000023786 7 6 0.000035832 -0.000029836 -0.001245113 8 1 -0.000076385 -0.000043862 0.000112555 9 1 0.000090157 -0.000257133 0.000092791 10 1 0.000040129 0.000019574 0.000124696 11 6 -0.000393317 -0.000069216 0.001744655 12 1 -0.000306794 0.000381777 0.000126810 13 1 0.000237993 -0.000258672 -0.000034679 14 6 -0.000749353 0.001066219 -0.001833638 15 1 -0.000199960 -0.000134519 -0.000149917 16 1 -0.000232689 0.000484413 0.000181497 17 6 0.001111770 -0.000103737 0.001165071 18 8 0.000514006 -0.001081057 -0.000208485 19 6 0.000808627 -0.000857103 0.001339620 20 8 -0.000501602 0.000757184 0.000520657 21 8 0.000412376 -0.000538419 -0.000705047 22 1 0.000091685 -0.000122743 -0.000548564 23 1 -0.000819582 -0.000525173 0.000068954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882832 RMS 0.000877112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001897212 RMS 0.000470776 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08827 -0.00001 0.00298 0.00713 0.00905 Eigenvalues --- 0.01052 0.01366 0.01600 0.01781 0.02116 Eigenvalues --- 0.02212 0.02494 0.02765 0.02906 0.03155 Eigenvalues --- 0.03271 0.03395 0.03469 0.03661 0.03804 Eigenvalues --- 0.04014 0.04132 0.04234 0.04424 0.04718 Eigenvalues --- 0.06101 0.06227 0.06335 0.06680 0.07088 Eigenvalues --- 0.08040 0.09331 0.09783 0.10116 0.10301 Eigenvalues --- 0.12077 0.12847 0.15213 0.16768 0.22065 Eigenvalues --- 0.23127 0.26483 0.29733 0.30780 0.32637 Eigenvalues --- 0.38104 0.38937 0.39839 0.39971 0.40117 Eigenvalues --- 0.40503 0.40554 0.40793 0.41016 0.41411 Eigenvalues --- 0.43925 0.44322 0.46297 0.58351 0.75477 Eigenvalues --- 0.83618 0.94719 0.96477 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 -0.60885 -0.57309 -0.20303 0.13680 0.11916 D68 R9 A23 D69 D38 1 -0.11801 0.11095 0.10793 -0.10749 -0.10193 RFO step: Lambda0=2.284321213D-05 Lambda=-9.80548620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08707556 RMS(Int)= 0.00299329 Iteration 2 RMS(Cart)= 0.00417562 RMS(Int)= 0.00099306 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00099305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07511 0.00170 0.00000 0.06105 0.06127 4.13639 R2 2.65824 0.00035 0.00000 0.00320 0.00288 2.66112 R3 2.81795 -0.00127 0.00000 -0.01158 -0.01127 2.80668 R4 2.06569 0.00031 0.00000 -0.00134 -0.00134 2.06434 R5 4.11091 0.00019 0.00000 -0.10438 -0.10465 4.00626 R6 2.63208 -0.00176 0.00000 -0.00097 -0.00155 2.63053 R7 2.08329 -0.00008 0.00000 -0.00115 -0.00115 2.08213 R8 2.81802 -0.00083 0.00000 0.00195 0.00255 2.82057 R9 2.62923 0.00117 0.00000 0.01260 0.01187 2.64109 R10 2.08357 -0.00016 0.00000 -0.00136 -0.00136 2.08220 R11 2.81793 -0.00040 0.00000 -0.00589 -0.00532 2.81261 R12 2.81807 -0.00190 0.00000 -0.01113 -0.01157 2.80650 R13 2.06400 -0.00003 0.00000 0.00424 0.00424 2.06824 R14 2.07976 -0.00004 0.00000 0.00133 0.00133 2.08110 R15 2.64275 0.00033 0.00000 -0.01647 -0.01785 2.62490 R16 2.08009 -0.00007 0.00000 -0.00010 -0.00010 2.07999 R17 2.12836 0.00001 0.00000 0.00019 0.00019 2.12855 R18 2.12160 -0.00006 0.00000 -0.00234 -0.00234 2.11926 R19 2.87706 0.00035 0.00000 0.00167 0.00311 2.88017 R20 2.12877 -0.00022 0.00000 -0.00342 -0.00342 2.12535 R21 2.12109 -0.00031 0.00000 0.00114 0.00114 2.12222 R22 2.65869 0.00126 0.00000 0.01342 0.01384 2.67252 R23 2.30582 0.00097 0.00000 0.00159 0.00159 2.30741 R24 2.66346 -0.00003 0.00000 -0.00425 -0.00429 2.65917 R25 2.30554 0.00092 0.00000 0.00227 0.00227 2.30781 A1 1.89178 -0.00087 0.00000 -0.04915 -0.05239 1.83939 A2 1.76364 -0.00016 0.00000 -0.06540 -0.06542 1.69822 A3 1.51933 0.00080 0.00000 0.08057 0.08205 1.60137 A4 1.86906 0.00001 0.00000 -0.00349 -0.00461 1.86445 A5 2.20249 0.00008 0.00000 -0.00464 -0.00519 2.19730 A6 2.10012 -0.00001 0.00000 0.02081 0.02211 2.12223 A7 1.69382 0.00004 0.00000 -0.01925 -0.01900 1.67481 A8 1.70372 0.00004 0.00000 0.01903 0.02027 1.72398 A9 1.65364 -0.00021 0.00000 0.00260 0.00074 1.65437 A10 2.09272 0.00006 0.00000 0.00867 0.00799 2.10072 A11 2.09518 -0.00021 0.00000 -0.00334 -0.00352 2.09166 A12 2.02948 0.00020 0.00000 -0.00606 -0.00507 2.02441 A13 1.68506 -0.00032 0.00000 0.01243 0.01283 1.69789 A14 1.71446 -0.00020 0.00000 -0.00883 -0.00792 1.70654 A15 1.65774 0.00043 0.00000 0.00003 -0.00162 1.65612 A16 2.09370 0.00028 0.00000 -0.00356 -0.00427 2.08943 A17 2.09086 0.00001 0.00000 -0.00295 -0.00314 2.08773 A18 2.03058 -0.00026 0.00000 0.00497 0.00601 2.03659 A19 1.86271 0.00071 0.00000 0.05465 0.05200 1.91471 A20 1.86447 0.00089 0.00000 0.01022 0.01157 1.87604 A21 2.20376 -0.00031 0.00000 -0.00155 -0.00318 2.20058 A22 1.75037 -0.00091 0.00000 -0.01056 -0.01032 1.74005 A23 1.54344 -0.00002 0.00000 -0.00884 -0.00793 1.53551 A24 2.11155 -0.00056 0.00000 -0.02686 -0.02713 2.08442 A25 2.10853 -0.00019 0.00000 -0.00842 -0.00824 2.10029 A26 2.06360 0.00006 0.00000 0.00156 0.00127 2.06486 A27 2.09815 0.00014 0.00000 0.00700 0.00695 2.10510 A28 2.06211 0.00007 0.00000 0.00493 0.00457 2.06668 A29 2.10986 -0.00014 0.00000 -0.00836 -0.00824 2.10162 A30 2.09819 0.00009 0.00000 0.00601 0.00597 2.10416 A31 1.87666 0.00006 0.00000 -0.01250 -0.01166 1.86500 A32 1.91706 0.00057 0.00000 0.02285 0.02333 1.94039 A33 1.98863 -0.00115 0.00000 -0.02162 -0.02359 1.96504 A34 1.85762 -0.00021 0.00000 -0.00243 -0.00268 1.85494 A35 1.89783 0.00056 0.00000 0.02198 0.02218 1.92000 A36 1.92085 0.00023 0.00000 -0.00716 -0.00620 1.91465 A37 1.97482 0.00133 0.00000 0.02339 0.02119 1.99601 A38 1.87558 -0.00060 0.00000 0.00202 0.00219 1.87778 A39 1.92295 -0.00011 0.00000 -0.01239 -0.01151 1.91144 A40 1.90253 -0.00016 0.00000 0.01023 0.01061 1.91314 A41 1.92629 -0.00078 0.00000 -0.02553 -0.02480 1.90150 A42 1.85710 0.00026 0.00000 0.00222 0.00198 1.85908 A43 1.90351 -0.00076 0.00000 -0.00384 -0.00351 1.90000 A44 2.35173 -0.00007 0.00000 0.00343 0.00326 2.35498 A45 2.02791 0.00083 0.00000 0.00038 0.00022 2.02813 A46 1.88264 0.00055 0.00000 0.00473 0.00477 1.88741 A47 1.90500 -0.00068 0.00000 -0.00761 -0.00838 1.89662 A48 2.35200 0.00000 0.00000 0.00084 0.00122 2.35323 A49 2.02611 0.00068 0.00000 0.00680 0.00719 2.03331 D1 1.02749 -0.00034 0.00000 -0.11803 -0.11454 0.91295 D2 -3.13275 -0.00017 0.00000 -0.12070 -0.11771 3.03273 D3 -1.08093 -0.00038 0.00000 -0.11714 -0.11324 -1.19417 D4 -0.93358 0.00003 0.00000 -0.06829 -0.06898 -1.00257 D5 1.18936 0.00019 0.00000 -0.07096 -0.07215 1.11721 D6 -3.04201 -0.00001 0.00000 -0.06739 -0.06768 -3.10969 D7 -3.03389 -0.00011 0.00000 -0.10175 -0.10086 -3.13474 D8 -0.91094 0.00006 0.00000 -0.10442 -0.10402 -1.01497 D9 1.14088 -0.00015 0.00000 -0.10086 -0.09956 1.04132 D10 -0.02572 -0.00010 0.00000 0.12788 0.12775 0.10203 D11 -1.88627 0.00028 0.00000 0.11344 0.11235 -1.77392 D12 1.73118 0.00032 0.00000 0.15945 0.15797 1.88915 D13 1.86396 -0.00066 0.00000 0.03048 0.03164 1.89560 D14 0.00341 -0.00028 0.00000 0.01604 0.01623 0.01964 D15 -2.66232 -0.00024 0.00000 0.06204 0.06185 -2.60047 D16 -1.77353 -0.00050 0.00000 0.06278 0.06410 -1.70944 D17 2.64911 -0.00013 0.00000 0.04833 0.04869 2.69779 D18 -0.01663 -0.00008 0.00000 0.09434 0.09431 0.07768 D19 1.96796 -0.00072 0.00000 -0.09351 -0.09419 1.87377 D20 -1.18314 -0.00071 0.00000 -0.09743 -0.09810 -1.28124 D21 -0.01036 0.00031 0.00000 -0.01074 -0.01055 -0.02091 D22 3.12173 0.00032 0.00000 -0.01467 -0.01446 3.10726 D23 -2.69091 0.00013 0.00000 -0.03266 -0.03247 -2.72338 D24 0.44118 0.00014 0.00000 -0.03659 -0.03638 0.40480 D25 -0.98117 -0.00036 0.00000 -0.11032 -0.11236 -1.09353 D26 0.95977 0.00048 0.00000 -0.08632 -0.08724 0.87253 D27 3.07557 -0.00017 0.00000 -0.11625 -0.11701 2.95856 D28 -3.10274 -0.00044 0.00000 -0.11913 -0.12060 3.05984 D29 -1.16181 0.00040 0.00000 -0.09513 -0.09547 -1.25728 D30 0.95400 -0.00024 0.00000 -0.12506 -0.12525 0.82875 D31 1.13238 -0.00060 0.00000 -0.11653 -0.11897 1.01342 D32 3.07332 0.00023 0.00000 -0.09253 -0.09384 2.97948 D33 -1.09406 -0.00041 0.00000 -0.12246 -0.12362 -1.21768 D34 -1.81975 -0.00006 0.00000 -0.00400 -0.00548 -1.82524 D35 1.15028 0.00001 0.00000 -0.00236 -0.00492 1.14536 D36 -0.02185 0.00004 0.00000 0.00884 0.00870 -0.01315 D37 2.94818 0.00011 0.00000 0.01047 0.00927 2.95745 D38 2.72401 0.00021 0.00000 0.00539 0.00584 2.72985 D39 -0.58915 0.00028 0.00000 0.00702 0.00641 -0.58274 D40 -1.19330 0.00011 0.00000 -0.05206 -0.05156 -1.24486 D41 2.98877 -0.00010 0.00000 -0.08061 -0.08000 2.90877 D42 0.97236 -0.00002 0.00000 -0.07788 -0.07754 0.89481 D43 0.56893 -0.00001 0.00000 -0.07371 -0.07401 0.49492 D44 -1.53218 -0.00022 0.00000 -0.10226 -0.10245 -1.63463 D45 2.73459 -0.00014 0.00000 -0.09952 -0.09999 2.63460 D46 -2.95456 0.00013 0.00000 -0.07382 -0.07389 -3.02845 D47 1.22751 -0.00008 0.00000 -0.10237 -0.10233 1.12518 D48 -0.78891 0.00000 0.00000 -0.09963 -0.09987 -0.88878 D49 -1.14900 -0.00031 0.00000 -0.00253 -0.00013 -1.14913 D50 1.82024 -0.00021 0.00000 0.01497 0.01621 1.83645 D51 -2.95444 0.00005 0.00000 0.00111 0.00241 -2.95203 D52 0.01481 0.00015 0.00000 0.01861 0.01875 0.03356 D53 0.58901 0.00001 0.00000 0.00433 0.00497 0.59399 D54 -2.72493 0.00011 0.00000 0.02183 0.02131 -2.70361 D55 -2.98305 0.00014 0.00000 -0.05072 -0.05097 -3.03403 D56 -0.96851 0.00022 0.00000 -0.04856 -0.04855 -1.01707 D57 1.19558 0.00012 0.00000 -0.05608 -0.05621 1.13937 D58 1.54652 0.00025 0.00000 -0.06469 -0.06438 1.48215 D59 -2.72213 0.00033 0.00000 -0.06252 -0.06195 -2.78408 D60 -0.55803 0.00023 0.00000 -0.07005 -0.06961 -0.62764 D61 -1.20729 0.00009 0.00000 -0.05975 -0.05967 -1.26696 D62 0.80725 0.00017 0.00000 -0.05759 -0.05725 0.75000 D63 2.97134 0.00007 0.00000 -0.06511 -0.06490 2.90644 D64 0.00456 0.00018 0.00000 -0.01636 -0.01668 -0.01211 D65 -3.12341 0.00015 0.00000 -0.02044 -0.02111 3.13866 D66 -1.93500 -0.00052 0.00000 -0.07495 -0.07309 -2.00809 D67 1.22021 -0.00055 0.00000 -0.07904 -0.07753 1.14269 D68 2.70075 0.00019 0.00000 -0.05182 -0.05178 2.64897 D69 -0.42723 0.00016 0.00000 -0.05590 -0.05622 -0.48345 D70 -0.00530 0.00012 0.00000 0.03583 0.03578 0.03049 D71 -2.97574 0.00005 0.00000 0.01992 0.02087 -2.95486 D72 2.96579 0.00016 0.00000 0.03589 0.03480 3.00060 D73 -0.00465 0.00008 0.00000 0.01998 0.01989 0.01524 D74 -0.00760 0.00006 0.00000 0.09841 0.09837 0.09077 D75 2.07811 0.00004 0.00000 0.12290 0.12275 2.20086 D76 -2.17142 -0.00018 0.00000 0.11702 0.11712 -2.05430 D77 -2.10026 0.00034 0.00000 0.11273 0.11304 -1.98722 D78 -0.01455 0.00031 0.00000 0.13722 0.13742 0.12287 D79 2.01910 0.00010 0.00000 0.13134 0.13179 2.15089 D80 2.15445 0.00015 0.00000 0.10703 0.10700 2.26145 D81 -2.04303 0.00013 0.00000 0.13151 0.13139 -1.91165 D82 -0.00938 -0.00009 0.00000 0.12564 0.12575 0.11637 D83 0.01318 -0.00019 0.00000 0.00049 0.00019 0.01337 D84 -3.12089 -0.00019 0.00000 0.00358 0.00325 -3.11764 D85 -0.01106 0.00001 0.00000 0.00958 0.00993 -0.00113 D86 3.11977 0.00003 0.00000 0.01278 0.01342 3.13319 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.399821 0.001800 NO RMS Displacement 0.087117 0.001200 NO Predicted change in Energy=-7.653664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720503 0.216255 0.206802 2 6 0 0.953535 -0.400990 -0.772623 3 6 0 -0.096694 1.573494 0.765685 4 6 0 -1.139888 -0.719823 -0.670514 5 6 0 0.878428 0.881704 -1.308126 6 1 0 1.099741 1.053701 -2.373129 7 6 0 0.323858 1.889252 -0.529203 8 1 0 0.084594 2.869323 -0.969333 9 1 0 -0.698419 2.298777 1.336627 10 1 0 1.222918 -1.256679 -1.412332 11 6 0 0.651772 0.557579 1.554963 12 1 0 1.509465 1.094969 2.049241 13 1 0 0.020584 0.143303 2.384212 14 6 0 1.178791 -0.582548 0.691651 15 1 0 2.285765 -0.698092 0.853463 16 1 0 0.704939 -1.543613 1.027836 17 6 0 -2.486520 1.173530 -0.631501 18 8 0 -2.331957 0.816011 -1.991046 19 6 0 -1.519796 -0.331473 -2.052714 20 8 0 -3.192756 2.143752 -0.406087 21 8 0 -1.293740 -0.779881 -3.165933 22 1 0 -0.929848 -1.770123 -0.445541 23 1 0 -1.977764 0.039131 1.253600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.913888 0.000000 3 C 2.188881 2.714399 0.000000 4 C 1.408204 2.120024 2.900039 0.000000 5 C 3.080953 1.392016 2.393769 2.654250 0.000000 6 H 3.912944 2.167746 3.399087 3.325692 1.101268 7 C 2.742268 2.387667 1.397607 2.994962 1.389036 8 H 3.417665 3.389498 2.173091 3.804027 2.166929 9 H 2.580322 3.803502 1.101854 3.651775 3.389581 10 H 3.668086 1.101816 3.807232 2.534041 2.168459 11 C 2.749860 2.535266 1.488370 3.129625 2.890279 12 H 3.820918 3.241893 2.110983 4.208279 3.422806 13 H 2.788875 3.336504 2.163061 3.379798 3.861930 14 C 3.046156 1.492583 2.506164 2.692696 2.496670 15 H 4.159853 2.123031 3.293011 3.749410 3.024702 16 H 3.107089 2.146867 3.229194 2.639396 3.371792 17 C 1.485230 3.785895 2.797028 2.323731 3.444686 18 O 2.358838 3.709461 3.629015 2.350238 3.282875 19 C 2.333602 2.785827 3.687478 1.485134 2.788851 20 O 2.501681 4.878707 3.359143 3.533306 4.356717 21 O 3.542563 3.304805 4.735918 2.500879 3.306150 22 H 2.235259 2.351306 3.652532 1.094467 3.323568 23 H 1.092402 3.590515 2.476036 2.231650 3.928130 6 7 8 9 10 6 H 0.000000 7 C 2.167994 0.000000 8 H 2.509512 1.100682 0.000000 9 H 4.306493 2.166583 2.501216 0.000000 10 H 2.505226 3.388969 4.303013 4.887697 0.000000 11 C 3.984560 2.494921 3.469571 2.214150 3.524568 12 H 4.441501 2.947019 3.780261 2.613757 4.194622 13 H 4.962429 3.410030 4.322216 2.502093 4.221292 14 C 3.475117 2.886380 3.983911 3.498849 2.209785 15 H 3.858280 3.529191 4.571016 4.256762 2.564272 16 H 4.297496 3.788688 4.883392 4.102283 2.510987 17 C 3.988595 2.901887 3.098462 2.887389 4.502837 18 O 3.461075 3.215927 3.331622 3.992549 4.155489 19 C 2.980495 3.263704 3.740705 4.368124 2.964553 20 O 4.845926 3.527960 3.403633 3.046770 5.663359 21 O 3.117582 4.085736 4.476778 5.486856 3.104194 22 H 3.976029 3.869083 4.777856 4.448104 2.415101 23 H 4.863491 3.449464 4.147859 2.598003 4.362417 11 12 13 14 15 11 C 0.000000 12 H 1.126382 0.000000 13 H 1.121463 1.798512 0.000000 14 C 1.524121 2.183222 2.175561 0.000000 15 H 2.176865 2.290763 2.860452 1.124689 0.000000 16 H 2.166956 2.941538 2.270195 1.123032 1.801200 17 C 3.874132 4.812530 4.054808 4.274230 5.336927 18 O 4.641509 5.581959 5.012970 4.634456 5.630905 19 C 4.303656 5.295016 4.720646 3.857065 4.802350 20 O 4.598050 5.407353 4.702459 5.267652 6.298947 21 O 5.278322 6.210561 5.777874 4.586209 5.382851 22 H 3.452786 4.514747 3.545705 2.673929 3.629990 23 H 2.697048 3.729424 2.298375 3.265900 4.345259 16 17 18 19 20 16 H 0.000000 17 C 4.507957 0.000000 18 O 4.889194 1.414239 0.000000 19 C 3.988548 2.284608 1.407170 0.000000 20 O 5.553811 1.221029 2.239635 3.411292 0.000000 21 O 4.708047 3.414950 2.237214 1.221241 4.446419 22 H 2.212392 3.335101 3.323038 2.236237 4.521141 23 H 3.122970 2.258163 3.355104 3.358391 2.942821 21 22 23 21 O 0.000000 22 H 2.917796 0.000000 23 H 4.546531 2.694180 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 -0.288584 -0.741782 -1.036256 2 6 0 1.341624 1.351841 0.167865 3 6 0 1.221940 -1.347457 0.427533 4 6 0 -0.252345 0.665889 -1.050015 5 6 0 0.849906 0.825942 1.359231 6 1 0 0.386251 1.485868 2.109107 7 6 0 0.770279 -0.554964 1.486430 8 1 0 0.230154 -1.008915 2.331234 9 1 0 1.007826 -2.428302 0.424234 10 1 0 1.259997 2.430730 -0.040303 11 6 0 2.379893 -0.892880 -0.389626 12 1 0 3.311071 -1.223207 0.151233 13 1 0 2.397501 -1.404762 -1.387296 14 6 0 2.399824 0.618269 -0.587045 15 1 0 3.395360 1.028393 -0.262033 16 1 0 2.303835 0.844151 -1.682930 17 6 0 -1.484130 -1.133351 -0.246792 18 8 0 -2.126424 0.036574 0.220973 19 6 0 -1.405435 1.149900 -0.248929 20 8 0 -2.007609 -2.193873 0.056807 21 8 0 -1.837217 2.249277 0.061496 22 1 0 0.144215 1.292667 -1.854843 23 1 0 0.135938 -1.400879 -1.796989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564113 0.8744195 0.6600563 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8594807818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999291 0.032964 0.004398 0.017641 Ang= 4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503049800237E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9989 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 0.004722092 0.004190408 0.000063161 2 6 -0.001433188 -0.002675290 0.005927142 3 6 -0.004165743 0.000012405 -0.001883948 4 6 0.003473689 -0.009336078 0.000770856 5 6 0.002863892 0.000744271 -0.006343041 6 1 -0.000071526 0.000350532 -0.000191129 7 6 -0.002431420 0.005344101 0.006957257 8 1 -0.000099813 0.000076163 -0.000133575 9 1 -0.000257045 -0.000198134 0.000293507 10 1 0.000575673 0.000031201 -0.000648266 11 6 0.001114250 -0.000193063 -0.003377743 12 1 0.000882041 -0.001250426 -0.000268599 13 1 -0.001119419 0.000627367 -0.000418542 14 6 0.001210187 -0.002234206 0.002109048 15 1 0.000334250 0.000810610 0.000566598 16 1 0.000870969 -0.001028829 -0.000033528 17 6 -0.001244345 0.000059912 -0.001996229 18 8 -0.001494726 0.002512349 0.000808445 19 6 -0.003664107 0.001680363 -0.002817900 20 8 0.001061933 -0.000923304 -0.000871119 21 8 -0.000584816 0.000514983 0.000575047 22 1 -0.001336169 -0.000662186 0.001291398 23 1 0.000793340 0.001546852 -0.000378839 ------------------------------------------------------------------- Cartesian Forces: Max 0.009336078 RMS 0.002462275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005899355 RMS 0.001297178 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08866 -0.00189 0.00316 0.00712 0.00934 Eigenvalues --- 0.01058 0.01388 0.01605 0.01802 0.02142 Eigenvalues --- 0.02336 0.02516 0.02865 0.03057 0.03151 Eigenvalues --- 0.03296 0.03414 0.03574 0.03680 0.03808 Eigenvalues --- 0.04058 0.04131 0.04274 0.04485 0.04731 Eigenvalues --- 0.06139 0.06243 0.06357 0.06704 0.07099 Eigenvalues --- 0.08091 0.09401 0.09858 0.10143 0.10339 Eigenvalues --- 0.12088 0.12895 0.15237 0.17011 0.22118 Eigenvalues --- 0.23209 0.26636 0.29772 0.30857 0.32636 Eigenvalues --- 0.38171 0.39068 0.39843 0.39984 0.40124 Eigenvalues --- 0.40509 0.40555 0.40801 0.41030 0.41428 Eigenvalues --- 0.43975 0.44354 0.46365 0.58620 0.75865 Eigenvalues --- 0.83904 0.94722 0.96485 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.60839 0.57443 0.20340 -0.13735 -0.11942 D68 R9 D69 A23 D53 1 0.11776 -0.11245 0.10703 -0.10470 -0.10203 RFO step: Lambda0=5.694262621D-06 Lambda=-3.23460185D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.08860294 RMS(Int)= 0.00354366 Iteration 2 RMS(Cart)= 0.00451776 RMS(Int)= 0.00145789 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00145788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13639 -0.00327 0.00000 -0.10835 -0.10719 4.02919 R2 2.66112 0.00276 0.00000 0.00089 0.00151 2.66263 R3 2.80668 0.00167 0.00000 0.00224 0.00271 2.80939 R4 2.06434 -0.00080 0.00000 -0.00025 -0.00025 2.06409 R5 4.00626 0.00216 0.00000 0.12363 0.12313 4.12939 R6 2.63053 0.00590 0.00000 -0.00028 0.00047 2.63100 R7 2.08213 0.00049 0.00000 0.00438 0.00438 2.08651 R8 2.82057 0.00065 0.00000 -0.01525 -0.01693 2.80364 R9 2.64109 -0.00332 0.00000 -0.01541 -0.01488 2.62621 R10 2.08220 0.00016 0.00000 0.00024 0.00024 2.08244 R11 2.81261 0.00127 0.00000 0.00856 0.00817 2.82078 R12 2.80650 0.00495 0.00000 0.02604 0.02510 2.83160 R13 2.06824 0.00064 0.00000 -0.00138 -0.00138 2.06686 R14 2.08110 0.00023 0.00000 -0.00161 -0.00161 2.07949 R15 2.62490 0.00533 0.00000 0.03798 0.03936 2.66426 R16 2.07999 0.00014 0.00000 -0.00157 -0.00157 2.07842 R17 2.12855 -0.00004 0.00000 0.00113 0.00113 2.12968 R18 2.11926 0.00009 0.00000 -0.00006 -0.00006 2.11920 R19 2.88017 -0.00017 0.00000 -0.00125 -0.00388 2.87629 R20 2.12535 0.00033 0.00000 0.00119 0.00119 2.12654 R21 2.12222 0.00050 0.00000 0.00231 0.00231 2.12453 R22 2.67252 -0.00208 0.00000 -0.01513 -0.01406 2.65847 R23 2.30741 -0.00151 0.00000 -0.00080 -0.00080 2.30661 R24 2.65917 0.00111 0.00000 0.00791 0.00812 2.66729 R25 2.30781 -0.00082 0.00000 -0.00245 -0.00245 2.30536 A1 1.83939 0.00258 0.00000 0.09604 0.09409 1.93348 A2 1.69822 0.00000 0.00000 -0.02745 -0.02698 1.67124 A3 1.60137 -0.00190 0.00000 -0.06105 -0.06132 1.54006 A4 1.86445 0.00031 0.00000 0.01932 0.01711 1.88156 A5 2.19730 -0.00033 0.00000 -0.00673 -0.00322 2.19408 A6 2.12223 -0.00020 0.00000 -0.01443 -0.01585 2.10638 A7 1.67481 0.00023 0.00000 -0.00336 -0.00487 1.66994 A8 1.72398 0.00013 0.00000 0.00625 0.00816 1.73215 A9 1.65437 0.00013 0.00000 -0.00976 -0.01064 1.64374 A10 2.10072 -0.00049 0.00000 -0.02321 -0.02263 2.07809 A11 2.09166 0.00035 0.00000 0.03813 0.03845 2.13011 A12 2.02441 -0.00003 0.00000 -0.01178 -0.01242 2.01200 A13 1.69789 0.00156 0.00000 0.02726 0.02532 1.72322 A14 1.70654 0.00029 0.00000 -0.00793 -0.00690 1.69964 A15 1.65612 -0.00181 0.00000 -0.01692 -0.01661 1.63951 A16 2.08943 -0.00069 0.00000 0.02042 0.02128 2.11071 A17 2.08773 0.00008 0.00000 -0.01245 -0.01216 2.07557 A18 2.03659 0.00058 0.00000 -0.00953 -0.01061 2.02598 A19 1.91471 -0.00251 0.00000 -0.11250 -0.11232 1.80238 A20 1.87604 -0.00256 0.00000 -0.02786 -0.02520 1.85084 A21 2.20058 0.00065 0.00000 0.00628 0.00720 2.20779 A22 1.74005 0.00333 0.00000 0.13316 0.13267 1.87272 A23 1.53551 0.00066 0.00000 0.02449 0.02372 1.55923 A24 2.08442 0.00144 0.00000 0.00463 0.00037 2.08479 A25 2.10029 0.00080 0.00000 0.01004 0.01076 2.11105 A26 2.06486 -0.00084 0.00000 -0.00333 -0.00473 2.06013 A27 2.10510 0.00005 0.00000 -0.00707 -0.00638 2.09872 A28 2.06668 -0.00065 0.00000 -0.01707 -0.01871 2.04797 A29 2.10162 0.00033 0.00000 0.01476 0.01554 2.11715 A30 2.10416 0.00030 0.00000 0.00195 0.00282 2.10698 A31 1.86500 -0.00019 0.00000 0.00467 0.00538 1.87037 A32 1.94039 -0.00170 0.00000 -0.02006 -0.01922 1.92117 A33 1.96504 0.00325 0.00000 0.01771 0.01518 1.98022 A34 1.85494 0.00078 0.00000 0.00919 0.00888 1.86382 A35 1.92000 -0.00154 0.00000 -0.02793 -0.02579 1.89421 A36 1.91465 -0.00075 0.00000 0.01502 0.01458 1.92924 A37 1.99601 -0.00228 0.00000 -0.02848 -0.03074 1.96527 A38 1.87778 0.00158 0.00000 0.02127 0.02185 1.89963 A39 1.91144 0.00005 0.00000 0.00248 0.00329 1.91473 A40 1.91314 -0.00023 0.00000 -0.00830 -0.00613 1.90701 A41 1.90150 0.00147 0.00000 0.02383 0.02324 1.92473 A42 1.85908 -0.00049 0.00000 -0.01007 -0.01045 1.84863 A43 1.90000 0.00157 0.00000 -0.00009 0.00033 1.90034 A44 2.35498 -0.00011 0.00000 -0.00143 -0.00165 2.35334 A45 2.02813 -0.00147 0.00000 0.00156 0.00135 2.02948 A46 1.88741 -0.00033 0.00000 -0.00431 -0.00393 1.88348 A47 1.89662 0.00101 0.00000 0.01232 0.01068 1.90730 A48 2.35323 0.00003 0.00000 -0.00477 -0.00396 2.34926 A49 2.03331 -0.00104 0.00000 -0.00758 -0.00676 2.02655 D1 0.91295 0.00116 0.00000 -0.08406 -0.08691 0.82604 D2 3.03273 0.00088 0.00000 -0.05826 -0.06029 2.97244 D3 -1.19417 0.00117 0.00000 -0.07273 -0.07534 -1.26952 D4 -1.00257 0.00023 0.00000 -0.11788 -0.11793 -1.12050 D5 1.11721 -0.00005 0.00000 -0.09208 -0.09131 1.02590 D6 -3.10969 0.00024 0.00000 -0.10655 -0.10637 3.06713 D7 -3.13474 0.00075 0.00000 -0.08962 -0.09182 3.05662 D8 -1.01497 0.00048 0.00000 -0.06382 -0.06520 -1.08017 D9 1.04132 0.00076 0.00000 -0.07829 -0.08026 0.96106 D10 0.10203 0.00056 0.00000 0.10347 0.10215 0.20418 D11 -1.77392 -0.00094 0.00000 0.01329 0.01132 -1.76260 D12 1.88915 -0.00028 0.00000 0.04691 0.04620 1.93535 D13 1.89560 0.00163 0.00000 0.11575 0.11610 2.01170 D14 0.01964 0.00013 0.00000 0.02557 0.02528 0.04492 D15 -2.60047 0.00079 0.00000 0.05919 0.06016 -2.54031 D16 -1.70944 0.00112 0.00000 0.10896 0.10838 -1.60106 D17 2.69779 -0.00038 0.00000 0.01878 0.01755 2.71534 D18 0.07768 0.00028 0.00000 0.05240 0.05243 0.13011 D19 1.87377 0.00251 0.00000 0.07084 0.06882 1.94259 D20 -1.28124 0.00208 0.00000 0.07550 0.07386 -1.20738 D21 -0.02091 -0.00032 0.00000 -0.02666 -0.02634 -0.04725 D22 3.10726 -0.00076 0.00000 -0.02201 -0.02130 3.08596 D23 -2.72338 0.00021 0.00000 -0.02216 -0.02253 -2.74591 D24 0.40480 -0.00022 0.00000 -0.01750 -0.01749 0.38731 D25 -1.09353 0.00061 0.00000 -0.08973 -0.08499 -1.17853 D26 0.87253 -0.00155 0.00000 -0.09723 -0.10031 0.77222 D27 2.95856 0.00021 0.00000 -0.08072 -0.07875 2.87981 D28 3.05984 0.00104 0.00000 -0.06624 -0.06212 2.99772 D29 -1.25728 -0.00113 0.00000 -0.07374 -0.07743 -1.33472 D30 0.82875 0.00064 0.00000 -0.05724 -0.05587 0.77287 D31 1.01342 0.00102 0.00000 -0.05311 -0.04844 0.96498 D32 2.97948 -0.00114 0.00000 -0.06062 -0.06375 2.91573 D33 -1.21768 0.00062 0.00000 -0.04411 -0.04219 -1.25987 D34 -1.82524 0.00000 0.00000 0.01447 0.01320 -1.81204 D35 1.14536 0.00004 0.00000 0.01141 0.01020 1.15556 D36 -0.01315 0.00017 0.00000 0.01392 0.01426 0.00112 D37 2.95745 0.00021 0.00000 0.01087 0.01127 2.96872 D38 2.72985 -0.00036 0.00000 0.02040 0.02128 2.75113 D39 -0.58274 -0.00032 0.00000 0.01734 0.01829 -0.56445 D40 -1.24486 -0.00025 0.00000 -0.09547 -0.09180 -1.33667 D41 2.90877 0.00039 0.00000 -0.08171 -0.07948 2.82929 D42 0.89481 0.00009 0.00000 -0.08265 -0.08085 0.81396 D43 0.49492 0.00016 0.00000 -0.09824 -0.09724 0.39769 D44 -1.63463 0.00080 0.00000 -0.08449 -0.08491 -1.71954 D45 2.63460 0.00050 0.00000 -0.08542 -0.08629 2.54831 D46 -3.02845 -0.00046 0.00000 -0.09522 -0.09329 -3.12175 D47 1.12518 0.00018 0.00000 -0.08147 -0.08097 1.04421 D48 -0.88878 -0.00012 0.00000 -0.08241 -0.08234 -0.97112 D49 -1.14913 0.00071 0.00000 0.01480 0.01514 -1.13400 D50 1.83645 0.00059 0.00000 0.01226 0.01277 1.84922 D51 -2.95203 -0.00041 0.00000 0.00192 0.00115 -2.95088 D52 0.03356 -0.00053 0.00000 -0.00062 -0.00122 0.03234 D53 0.59399 -0.00046 0.00000 0.00845 0.00780 0.60178 D54 -2.70361 -0.00058 0.00000 0.00591 0.00543 -2.69818 D55 -3.03403 -0.00007 0.00000 -0.09758 -0.09944 -3.13346 D56 -1.01707 -0.00013 0.00000 -0.09440 -0.09585 -1.11291 D57 1.13937 0.00001 0.00000 -0.07674 -0.08015 1.05922 D58 1.48215 -0.00082 0.00000 -0.11682 -0.11674 1.36541 D59 -2.78408 -0.00089 0.00000 -0.11364 -0.11315 -2.89723 D60 -0.62764 -0.00075 0.00000 -0.09599 -0.09745 -0.72510 D61 -1.26696 -0.00059 0.00000 -0.11732 -0.11770 -1.38465 D62 0.75000 -0.00066 0.00000 -0.11414 -0.11410 0.63590 D63 2.90644 -0.00051 0.00000 -0.09648 -0.09841 2.80803 D64 -0.01211 0.00004 0.00000 -0.01662 -0.01678 -0.02889 D65 3.13866 -0.00034 0.00000 -0.01155 -0.01219 3.12647 D66 -2.00809 0.00224 0.00000 0.05988 0.06179 -1.94629 D67 1.14269 0.00186 0.00000 0.06496 0.06638 1.20907 D68 2.64897 -0.00073 0.00000 -0.04610 -0.04552 2.60345 D69 -0.48345 -0.00111 0.00000 -0.04102 -0.04093 -0.52438 D70 0.03049 -0.00033 0.00000 0.01475 0.01468 0.04517 D71 -2.95486 -0.00021 0.00000 0.01611 0.01583 -2.93903 D72 3.00060 -0.00021 0.00000 0.01343 0.01345 3.01405 D73 0.01524 -0.00009 0.00000 0.01479 0.01461 0.02985 D74 0.09077 -0.00029 0.00000 0.12889 0.12840 0.21917 D75 2.20086 0.00002 0.00000 0.13073 0.13132 2.33218 D76 -2.05430 0.00014 0.00000 0.12751 0.12844 -1.92587 D77 -1.98722 -0.00111 0.00000 0.13047 0.12952 -1.85771 D78 0.12287 -0.00080 0.00000 0.13231 0.13244 0.25531 D79 2.15089 -0.00069 0.00000 0.12909 0.12956 2.28045 D80 2.26145 -0.00072 0.00000 0.12679 0.12548 2.38692 D81 -1.91165 -0.00041 0.00000 0.12863 0.12840 -1.78325 D82 0.11637 -0.00029 0.00000 0.12541 0.12552 0.24189 D83 0.01337 0.00033 0.00000 0.01590 0.01505 0.02842 D84 -3.11764 0.00066 0.00000 0.01225 0.01109 -3.10654 D85 -0.00113 -0.00022 0.00000 0.00004 0.00074 -0.00039 D86 3.13319 0.00009 0.00000 -0.00399 -0.00290 3.13029 Item Value Threshold Converged? Maximum Force 0.005899 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.385325 0.001800 NO RMS Displacement 0.088553 0.001200 NO Predicted change in Energy=-2.516547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630691 0.174859 0.169839 2 6 0 1.026655 -0.391640 -0.719693 3 6 0 -0.127910 1.584132 0.719105 4 6 0 -1.127775 -0.754463 -0.762218 5 6 0 0.963853 0.877852 -1.287886 6 1 0 1.241457 1.041393 -2.340078 7 6 0 0.336487 1.903286 -0.551260 8 1 0 0.091966 2.865785 -1.023991 9 1 0 -0.780089 2.277311 1.274555 10 1 0 1.361874 -1.241100 -1.340302 11 6 0 0.637814 0.601949 1.541973 12 1 0 1.526433 1.147489 1.969547 13 1 0 0.017171 0.261918 2.411908 14 6 0 1.141380 -0.593456 0.745655 15 1 0 2.220339 -0.783091 1.003003 16 1 0 0.584951 -1.523375 1.044962 17 6 0 -2.481575 1.144593 -0.568932 18 8 0 -2.437957 0.835736 -1.940716 19 6 0 -1.628257 -0.309015 -2.102498 20 8 0 -3.177651 2.095498 -0.250920 21 8 0 -1.497645 -0.717266 -3.244658 22 1 0 -0.939489 -1.817113 -0.584509 23 1 0 -1.794837 -0.013722 1.233111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858964 0.000000 3 C 2.132157 2.703116 0.000000 4 C 1.409005 2.185181 2.943310 0.000000 5 C 3.057911 1.392263 2.391400 2.704752 0.000000 6 H 3.911496 2.173792 3.395340 3.365709 1.100417 7 C 2.716106 2.402371 1.389731 3.041742 1.409866 8 H 3.410845 3.402508 2.174710 3.829164 2.186712 9 H 2.522742 3.790072 1.101979 3.668922 3.400871 10 H 3.638806 1.104133 3.800335 2.601797 2.156646 11 C 2.685381 2.500710 1.492692 3.204131 2.861910 12 H 3.761967 3.138584 2.119225 4.257321 3.316636 13 H 2.783864 3.354566 2.152877 3.524061 3.868340 14 C 2.933641 1.483622 2.520653 2.729225 2.516257 15 H 4.054906 2.132087 3.346434 3.785061 3.096072 16 H 2.925561 2.142413 3.204833 2.605870 3.369219 17 C 1.486665 3.832808 2.718818 2.340203 3.529734 18 O 2.354333 3.873098 3.601536 2.373641 3.464142 19 C 2.323285 2.994584 3.714362 1.498418 2.965009 20 O 2.501795 4.907320 3.240889 3.547633 4.439597 21 O 3.531625 3.585188 4.783725 2.510118 3.525951 22 H 2.239365 2.432276 3.731828 1.093736 3.373468 23 H 1.092270 3.452112 2.365584 2.230472 3.841966 6 7 8 9 10 6 H 0.000000 7 C 2.182132 0.000000 8 H 2.526227 1.099850 0.000000 9 H 4.322004 2.172611 2.527864 0.000000 10 H 2.494759 3.400172 4.310362 4.879006 0.000000 11 C 3.953204 2.483123 3.465123 2.211062 3.496942 12 H 4.320340 2.888195 3.737848 2.660743 4.085038 13 H 4.968685 3.402413 4.311743 2.447653 4.259855 14 C 3.493493 2.926356 4.024831 3.494722 2.195285 15 H 3.932320 3.630600 4.685400 4.294458 2.537284 16 H 4.297387 3.788359 4.877329 4.044906 2.524435 17 C 4.124145 2.918458 3.129328 2.752554 4.588970 18 O 3.706734 3.281431 3.370757 3.894180 4.371781 19 C 3.180456 3.340783 3.768514 4.337391 3.223447 20 O 5.000423 3.532182 3.446938 2.847532 5.738199 21 O 3.378435 4.181593 4.505162 5.468607 3.475317 22 H 4.001200 3.933267 4.815245 4.499538 2.489837 23 H 4.806249 3.376602 4.116565 2.506046 4.253673 11 12 13 14 15 11 C 0.000000 12 H 1.126977 0.000000 13 H 1.121430 1.804936 0.000000 14 C 1.522070 2.162653 2.184470 0.000000 15 H 2.170993 2.267786 2.816204 1.125318 0.000000 16 H 2.183305 2.979054 2.319091 1.124255 1.795626 17 C 3.805387 4.744262 3.988515 4.227855 5.319299 18 O 4.652327 5.577073 5.030135 4.697961 5.743327 19 C 4.387151 5.353039 4.838724 3.982935 4.967954 20 O 4.472463 5.287495 4.545278 5.184368 6.244749 21 O 5.404845 6.309540 5.937188 4.785643 5.645384 22 H 3.586318 4.625240 3.770422 2.756209 3.684278 23 H 2.528287 3.594661 2.179200 3.032339 4.094693 16 17 18 19 20 16 H 0.000000 17 C 4.373362 0.000000 18 O 4.859800 1.406800 0.000000 19 C 4.034782 2.278805 1.411468 0.000000 20 O 5.378915 1.220603 2.233732 3.407439 0.000000 21 O 4.836100 3.405017 2.235232 1.219942 4.438076 22 H 2.250639 3.339159 3.335014 2.247899 4.519865 23 H 2.824508 2.249592 3.347889 3.352795 2.926317 21 22 23 21 O 0.000000 22 H 2.932166 0.000000 23 H 4.542434 2.699552 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 -0.227072 -0.659105 -0.989156 2 6 0 1.410644 1.389302 0.149083 3 6 0 1.220622 -1.291066 0.442940 4 6 0 -0.321519 0.746441 -1.017690 5 6 0 0.946943 0.897805 1.366378 6 1 0 0.535047 1.574568 2.130087 7 6 0 0.819733 -0.498740 1.511986 8 1 0 0.285272 -0.927587 2.372285 9 1 0 0.985773 -2.367397 0.416181 10 1 0 1.361829 2.475226 -0.044555 11 6 0 2.382376 -0.852096 -0.385166 12 1 0 3.316664 -1.103869 0.192583 13 1 0 2.421351 -1.442937 -1.337528 14 6 0 2.384967 0.640666 -0.682406 15 1 0 3.414829 1.054429 -0.496594 16 1 0 2.171853 0.821511 -1.771362 17 6 0 -1.406469 -1.179040 -0.248303 18 8 0 -2.167656 -0.091258 0.216897 19 6 0 -1.545642 1.095413 -0.227124 20 8 0 -1.832950 -2.290927 0.019453 21 8 0 -2.094725 2.138927 0.085675 22 1 0 -0.001392 1.403567 -1.831301 23 1 0 0.283932 -1.278924 -1.729259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577795 0.8505742 0.6482101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2303517793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.000029 -0.006048 -0.021315 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490704768852E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9990 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 -0.004357342 -0.002145163 0.001346710 2 6 0.001765529 -0.001530561 -0.010468823 3 6 0.001749941 -0.001162738 0.004405628 4 6 -0.003963351 0.005458039 -0.002557318 5 6 -0.006303155 0.007635232 0.007289559 6 1 -0.000274108 -0.000120824 0.000550783 7 6 0.006948324 -0.008437709 -0.008256477 8 1 0.000143915 -0.000599370 -0.000401968 9 1 0.000424419 0.001599222 -0.000353343 10 1 -0.001307092 -0.000081232 -0.000218070 11 6 0.002507385 0.001200038 0.002459997 12 1 -0.000610952 0.000171748 0.000774169 13 1 0.000566177 -0.000890876 0.000059605 14 6 -0.002265446 0.000929146 0.004094183 15 1 0.000300786 0.000885892 -0.000852320 16 1 0.000039325 0.000482960 0.000441899 17 6 0.000242983 -0.000703537 -0.001389327 18 8 0.001655978 -0.002962519 -0.001247551 19 6 0.002753734 -0.000575194 0.002715812 20 8 -0.000238070 0.000729330 0.000485768 21 8 -0.000167941 0.000060137 0.000394609 22 1 0.002859882 0.001635863 0.000116921 23 1 -0.002470922 -0.001577883 0.000609553 ------------------------------------------------------------------- Cartesian Forces: Max 0.010468823 RMS 0.003076493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010566345 RMS 0.001534162 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08653 -0.00050 0.00400 0.00714 0.00895 Eigenvalues --- 0.01019 0.01406 0.01597 0.01810 0.02117 Eigenvalues --- 0.02344 0.02550 0.02870 0.03150 0.03157 Eigenvalues --- 0.03323 0.03429 0.03658 0.03802 0.03816 Eigenvalues --- 0.04094 0.04197 0.04349 0.04662 0.05110 Eigenvalues --- 0.06111 0.06251 0.06516 0.06764 0.07126 Eigenvalues --- 0.08102 0.09478 0.10038 0.10197 0.10347 Eigenvalues --- 0.12119 0.12959 0.15268 0.17356 0.22276 Eigenvalues --- 0.23281 0.26707 0.29833 0.30886 0.32678 Eigenvalues --- 0.38523 0.39204 0.39849 0.40000 0.40133 Eigenvalues --- 0.40518 0.40559 0.40840 0.41045 0.41466 Eigenvalues --- 0.44351 0.44426 0.46438 0.58925 0.76115 Eigenvalues --- 0.84140 0.94737 0.96493 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 -0.62518 -0.56522 -0.19561 0.13833 0.11792 D12 D68 R9 D38 D69 1 0.11481 -0.11290 0.11153 -0.10926 -0.10097 RFO step: Lambda0=2.933258565D-08 Lambda=-3.23202606D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11619302 RMS(Int)= 0.00538674 Iteration 2 RMS(Cart)= 0.00757171 RMS(Int)= 0.00179042 Iteration 3 RMS(Cart)= 0.00002596 RMS(Int)= 0.00179035 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00179035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02919 0.00507 0.00000 0.04082 0.04059 4.06978 R2 2.66263 -0.00045 0.00000 -0.00023 -0.00178 2.66086 R3 2.80939 0.00019 0.00000 0.00407 0.00411 2.81350 R4 2.06409 0.00124 0.00000 0.00119 0.00119 2.06528 R5 4.12939 -0.00196 0.00000 -0.01419 -0.01444 4.11495 R6 2.63100 -0.00195 0.00000 0.00262 0.00393 2.63492 R7 2.08651 -0.00021 0.00000 -0.00185 -0.00185 2.08466 R8 2.80364 0.00499 0.00000 0.00572 0.00488 2.80852 R9 2.62621 0.00434 0.00000 -0.00017 0.00083 2.62704 R10 2.08244 0.00058 0.00000 0.00045 0.00045 2.08289 R11 2.82078 0.00059 0.00000 -0.00172 -0.00222 2.81856 R12 2.83160 -0.00446 0.00000 -0.01141 -0.01189 2.81971 R13 2.06686 -0.00108 0.00000 -0.00099 -0.00099 2.06587 R14 2.07949 -0.00061 0.00000 0.00047 0.00047 2.07995 R15 2.66426 -0.01057 0.00000 -0.01878 -0.01633 2.64793 R16 2.07842 -0.00038 0.00000 0.00108 0.00108 2.07950 R17 2.12968 -0.00010 0.00000 -0.00108 -0.00108 2.12860 R18 2.11920 0.00000 0.00000 0.00140 0.00140 2.12059 R19 2.87629 -0.00053 0.00000 0.00318 0.00153 2.87782 R20 2.12654 -0.00006 0.00000 0.00116 0.00116 2.12771 R21 2.12453 -0.00030 0.00000 -0.00208 -0.00208 2.12246 R22 2.65847 0.00086 0.00000 0.00177 0.00255 2.66102 R23 2.30661 0.00083 0.00000 0.00013 0.00013 2.30674 R24 2.66729 -0.00270 0.00000 -0.00205 -0.00159 2.66570 R25 2.30536 -0.00041 0.00000 0.00097 0.00097 2.30633 A1 1.93348 -0.00292 0.00000 -0.03575 -0.04280 1.89068 A2 1.67124 0.00156 0.00000 0.06762 0.07178 1.74302 A3 1.54006 0.00153 0.00000 -0.00536 -0.00316 1.53690 A4 1.88156 -0.00141 0.00000 -0.01084 -0.01134 1.87023 A5 2.19408 0.00073 0.00000 0.00415 0.00579 2.19987 A6 2.10638 0.00066 0.00000 -0.00319 -0.00415 2.10224 A7 1.66994 -0.00053 0.00000 0.02059 0.01829 1.68823 A8 1.73215 -0.00068 0.00000 -0.01412 -0.01155 1.72060 A9 1.64374 0.00088 0.00000 -0.00450 -0.00539 1.63835 A10 2.07809 0.00121 0.00000 0.00627 0.00721 2.08529 A11 2.13011 -0.00176 0.00000 -0.02456 -0.02477 2.10533 A12 2.01200 0.00066 0.00000 0.01683 0.01647 2.02847 A13 1.72322 -0.00226 0.00000 -0.02671 -0.02917 1.69404 A14 1.69964 -0.00007 0.00000 0.00184 0.00424 1.70388 A15 1.63951 0.00324 0.00000 0.02331 0.02256 1.66207 A16 2.11071 0.00023 0.00000 -0.00895 -0.00796 2.10275 A17 2.07557 -0.00080 0.00000 0.01281 0.01255 2.08812 A18 2.02598 0.00027 0.00000 -0.00249 -0.00297 2.02302 A19 1.80238 0.00247 0.00000 0.06680 0.06041 1.86280 A20 1.85084 0.00153 0.00000 0.01253 0.01387 1.86471 A21 2.20779 -0.00049 0.00000 -0.00537 -0.00472 2.20307 A22 1.87272 -0.00272 0.00000 -0.11878 -0.11564 1.75708 A23 1.55923 -0.00093 0.00000 0.00104 0.00364 1.56287 A24 2.08479 -0.00055 0.00000 0.01556 0.01311 2.09790 A25 2.11105 -0.00049 0.00000 -0.00589 -0.00504 2.10601 A26 2.06013 0.00090 0.00000 0.00836 0.00670 2.06682 A27 2.09872 -0.00041 0.00000 -0.00189 -0.00120 2.09752 A28 2.04797 0.00245 0.00000 0.00946 0.00754 2.05551 A29 2.11715 -0.00059 0.00000 -0.00572 -0.00478 2.11237 A30 2.10698 -0.00189 0.00000 -0.00483 -0.00399 2.10299 A31 1.87037 0.00061 0.00000 -0.00042 0.00018 1.87056 A32 1.92117 0.00174 0.00000 -0.00246 -0.00107 1.92010 A33 1.98022 -0.00302 0.00000 0.01020 0.00688 1.98710 A34 1.86382 -0.00071 0.00000 -0.00267 -0.00316 1.86066 A35 1.89421 0.00107 0.00000 0.00461 0.00691 1.90112 A36 1.92924 0.00043 0.00000 -0.00956 -0.00989 1.91934 A37 1.96527 0.00169 0.00000 0.01324 0.01005 1.97532 A38 1.89963 -0.00127 0.00000 -0.01519 -0.01398 1.88565 A39 1.91473 0.00014 0.00000 0.00599 0.00677 1.92149 A40 1.90701 -0.00030 0.00000 -0.00248 -0.00043 1.90659 A41 1.92473 -0.00094 0.00000 -0.00655 -0.00671 1.91802 A42 1.84863 0.00059 0.00000 0.00422 0.00374 1.85237 A43 1.90034 -0.00072 0.00000 0.00321 0.00283 1.90317 A44 2.35334 0.00001 0.00000 -0.00338 -0.00325 2.35009 A45 2.02948 0.00071 0.00000 0.00010 0.00029 2.02977 A46 1.88348 0.00011 0.00000 0.00034 0.00048 1.88395 A47 1.90730 0.00050 0.00000 -0.00359 -0.00473 1.90257 A48 2.34926 -0.00024 0.00000 0.00310 0.00362 2.35289 A49 2.02655 -0.00026 0.00000 0.00065 0.00117 2.02772 D1 0.82604 -0.00085 0.00000 0.17352 0.17011 0.99615 D2 2.97244 -0.00120 0.00000 0.15788 0.15575 3.12819 D3 -1.26952 -0.00035 0.00000 0.15982 0.15764 -1.11187 D4 -1.12050 0.00076 0.00000 0.16440 0.16359 -0.95692 D5 1.02590 0.00041 0.00000 0.14876 0.14922 1.17512 D6 3.06713 0.00126 0.00000 0.15069 0.15112 -3.06494 D7 3.05662 -0.00009 0.00000 0.16651 0.16509 -3.06148 D8 -1.08017 -0.00044 0.00000 0.15087 0.15073 -0.92944 D9 0.96106 0.00041 0.00000 0.15280 0.15262 1.11368 D10 0.20418 -0.00153 0.00000 -0.18735 -0.18794 0.01624 D11 -1.76260 -0.00010 0.00000 -0.08806 -0.08937 -1.85197 D12 1.93535 -0.00096 0.00000 -0.13531 -0.13680 1.79856 D13 2.01170 -0.00163 0.00000 -0.12976 -0.12919 1.88252 D14 0.04492 -0.00020 0.00000 -0.03047 -0.03061 0.01431 D15 -2.54031 -0.00106 0.00000 -0.07771 -0.07804 -2.61835 D16 -1.60106 -0.00158 0.00000 -0.15276 -0.15170 -1.75276 D17 2.71534 -0.00016 0.00000 -0.05347 -0.05313 2.66222 D18 0.13011 -0.00101 0.00000 -0.10072 -0.10055 0.02956 D19 1.94259 -0.00253 0.00000 0.01553 0.01028 1.95287 D20 -1.20738 -0.00197 0.00000 0.00276 -0.00161 -1.20899 D21 -0.04725 0.00037 0.00000 0.03009 0.03115 -0.01610 D22 3.08596 0.00092 0.00000 0.01733 0.01925 3.10521 D23 -2.74591 0.00026 0.00000 0.04920 0.04878 -2.69713 D24 0.38731 0.00082 0.00000 0.03643 0.03689 0.42419 D25 -1.17853 0.00063 0.00000 0.16051 0.16408 -1.01445 D26 0.77222 0.00237 0.00000 0.15822 0.15720 0.92943 D27 2.87981 0.00099 0.00000 0.15470 0.15607 3.03588 D28 2.99772 -0.00034 0.00000 0.15190 0.15462 -3.13084 D29 -1.33472 0.00140 0.00000 0.14962 0.14775 -1.18697 D30 0.77287 0.00002 0.00000 0.14609 0.14662 0.91949 D31 0.96498 -0.00109 0.00000 0.13792 0.14071 1.10569 D32 2.91573 0.00064 0.00000 0.13564 0.13384 3.04957 D33 -1.25987 -0.00073 0.00000 0.13211 0.13271 -1.12716 D34 -1.81204 0.00056 0.00000 -0.01479 -0.01669 -1.82873 D35 1.15556 0.00059 0.00000 -0.01114 -0.01384 1.14173 D36 0.00112 -0.00026 0.00000 -0.01749 -0.01739 -0.01627 D37 2.96872 -0.00023 0.00000 -0.01384 -0.01453 2.95419 D38 2.75113 0.00020 0.00000 -0.01796 -0.01685 2.73428 D39 -0.56445 0.00023 0.00000 -0.01431 -0.01400 -0.57845 D40 -1.33667 0.00005 0.00000 0.09098 0.09474 -1.24193 D41 2.82929 0.00021 0.00000 0.09603 0.09852 2.92781 D42 0.81396 0.00013 0.00000 0.09619 0.09821 0.91217 D43 0.39769 -0.00033 0.00000 0.10828 0.10863 0.50632 D44 -1.71954 -0.00017 0.00000 0.11332 0.11241 -1.60714 D45 2.54831 -0.00025 0.00000 0.11348 0.11210 2.66041 D46 -3.12175 0.00026 0.00000 0.10606 0.10759 -3.01415 D47 1.04421 0.00042 0.00000 0.11110 0.11137 1.15558 D48 -0.97112 0.00034 0.00000 0.11126 0.11106 -0.86006 D49 -1.13400 -0.00073 0.00000 -0.02646 -0.02407 -1.15807 D50 1.84922 -0.00114 0.00000 -0.03465 -0.03291 1.81631 D51 -2.95088 0.00076 0.00000 -0.00837 -0.00806 -2.95894 D52 0.03234 0.00035 0.00000 -0.01656 -0.01690 0.01544 D53 0.60178 0.00154 0.00000 -0.01169 -0.01197 0.58981 D54 -2.69818 0.00113 0.00000 -0.01987 -0.02081 -2.71899 D55 -3.13346 -0.00059 0.00000 0.10954 0.10689 -3.02657 D56 -1.11291 -0.00019 0.00000 0.10487 0.10270 -1.01021 D57 1.05922 -0.00051 0.00000 0.09791 0.09391 1.15313 D58 1.36541 0.00030 0.00000 0.12452 0.12505 1.49046 D59 -2.89723 0.00070 0.00000 0.11985 0.12086 -2.77637 D60 -0.72510 0.00038 0.00000 0.11289 0.11207 -0.61303 D61 -1.38465 0.00103 0.00000 0.12309 0.12269 -1.26197 D62 0.63590 0.00143 0.00000 0.11842 0.11850 0.75439 D63 2.80803 0.00110 0.00000 0.11146 0.10970 2.91773 D64 -0.02889 0.00002 0.00000 0.02161 0.02078 -0.00811 D65 3.12647 0.00053 0.00000 0.00635 0.00438 3.13086 D66 -1.94629 -0.00230 0.00000 -0.00950 -0.00422 -1.95051 D67 1.20907 -0.00178 0.00000 -0.02476 -0.02061 1.18846 D68 2.60345 0.00075 0.00000 0.05691 0.05790 2.66135 D69 -0.52438 0.00127 0.00000 0.04165 0.04151 -0.48287 D70 0.04517 -0.00001 0.00000 -0.03146 -0.03143 0.01373 D71 -2.93903 0.00028 0.00000 -0.02323 -0.02256 -2.96159 D72 3.01405 0.00002 0.00000 -0.02826 -0.02899 2.98505 D73 0.02985 0.00031 0.00000 -0.02004 -0.02012 0.00973 D74 0.21917 0.00019 0.00000 -0.14857 -0.14906 0.07010 D75 2.33218 -0.00051 0.00000 -0.16082 -0.16050 2.17169 D76 -1.92587 -0.00051 0.00000 -0.16089 -0.16003 -2.08590 D77 -1.85771 0.00058 0.00000 -0.15755 -0.15844 -2.01615 D78 0.25531 -0.00013 0.00000 -0.16981 -0.16987 0.08543 D79 2.28045 -0.00012 0.00000 -0.16988 -0.16941 2.11103 D80 2.38692 0.00056 0.00000 -0.15164 -0.15307 2.23385 D81 -1.78325 -0.00014 0.00000 -0.16390 -0.16451 -1.94775 D82 0.24189 -0.00013 0.00000 -0.16397 -0.16404 0.07785 D83 0.02842 -0.00028 0.00000 -0.01564 -0.01749 0.01093 D84 -3.10654 -0.00072 0.00000 -0.00552 -0.00803 -3.11457 D85 -0.00039 0.00015 0.00000 -0.00333 -0.00160 -0.00199 D86 3.13029 -0.00026 0.00000 0.00880 0.01139 -3.14151 Item Value Threshold Converged? Maximum Force 0.010566 0.000450 NO RMS Force 0.001534 0.000300 NO Maximum Displacement 0.479174 0.001800 NO RMS Displacement 0.115814 0.001200 NO Predicted change in Energy=-2.776339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.700422 0.266809 0.178212 2 6 0 0.978231 -0.368950 -0.775843 3 6 0 -0.096804 1.567551 0.790278 4 6 0 -1.164371 -0.736898 -0.651164 5 6 0 0.892234 0.924977 -1.288233 6 1 0 1.106902 1.124012 -2.349253 7 6 0 0.329300 1.924736 -0.483860 8 1 0 0.088930 2.911959 -0.906405 9 1 0 -0.697799 2.266049 1.395080 10 1 0 1.249505 -1.201576 -1.446733 11 6 0 0.645451 0.520201 1.549709 12 1 0 1.498757 1.033212 2.076471 13 1 0 -0.011805 0.087639 2.349814 14 6 0 1.203480 -0.595074 0.675685 15 1 0 2.312966 -0.680920 0.847147 16 1 0 0.762613 -1.580480 0.985671 17 6 0 -2.464395 1.198017 -0.696909 18 8 0 -2.363053 0.761286 -2.031781 19 6 0 -1.582010 -0.413285 -2.046620 20 8 0 -3.138912 2.197036 -0.504488 21 8 0 -1.397315 -0.923330 -3.139899 22 1 0 -0.961101 -1.771952 -0.364017 23 1 0 -1.963876 0.156538 1.233136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.913691 0.000000 3 C 2.153636 2.712650 0.000000 4 C 1.408064 2.177539 2.920263 0.000000 5 C 3.050494 1.394340 2.389833 2.719799 0.000000 6 H 3.873493 2.172811 3.391502 3.391928 1.100664 7 C 2.703115 2.401533 1.390169 3.056688 1.401225 8 H 3.372684 3.401804 2.172709 3.866532 2.176968 9 H 2.546170 3.803315 1.102216 3.663672 3.395121 10 H 3.674054 1.103154 3.805894 2.583729 2.162173 11 C 2.729163 2.511877 1.491516 3.114418 2.877267 12 H 3.798093 3.220668 2.117930 4.203039 3.420646 13 H 2.756698 3.310345 2.151632 3.318756 3.841069 14 C 3.069686 1.486204 2.526028 2.717970 2.502879 15 H 4.177673 2.124368 3.296338 3.786812 3.026092 16 H 3.182925 2.148774 3.269079 2.665357 3.385965 17 C 1.488838 3.783290 2.820242 2.331533 3.419235 18 O 2.359589 3.744195 3.708095 2.363789 3.343135 19 C 2.329469 2.858614 3.765307 1.492128 2.913413 20 O 2.502220 4.858887 3.365574 3.539533 4.299130 21 O 3.538102 3.396957 4.831367 2.506556 3.476627 22 H 2.235432 2.428791 3.637538 1.093211 3.400360 23 H 1.092901 3.601129 2.381815 2.233388 3.886536 6 7 8 9 10 6 H 0.000000 7 C 2.173825 0.000000 8 H 2.512933 1.100423 0.000000 9 H 4.310594 2.168372 2.516540 0.000000 10 H 2.498648 3.398195 4.308139 4.887977 0.000000 11 C 3.972333 2.491600 3.473142 2.208215 3.508285 12 H 4.443965 2.952582 3.796690 2.609414 4.179638 13 H 4.940325 3.394258 4.311600 2.475395 4.203183 14 C 3.480637 2.908295 4.005560 3.509760 2.207854 15 H 3.863851 3.534962 4.574938 4.248478 2.581456 16 H 4.307497 3.825418 4.920957 4.134756 2.509426 17 C 3.935718 2.894519 3.082362 2.939042 4.484789 18 O 3.503277 3.316390 3.450230 4.096432 4.152793 19 C 3.112092 3.400245 3.892221 4.450388 2.999791 20 O 4.751997 3.478945 3.330407 3.093889 5.629973 21 O 3.329840 4.259956 4.680477 5.588156 3.154345 22 H 4.074851 3.917270 4.830712 4.412392 2.526733 23 H 4.816555 3.366490 4.047715 2.465606 4.399090 11 12 13 14 15 11 C 0.000000 12 H 1.126406 0.000000 13 H 1.122170 1.802949 0.000000 14 C 1.522877 2.168111 2.178468 0.000000 15 H 2.171841 2.261067 2.872848 1.125934 0.000000 16 H 2.178240 2.926284 2.289810 1.123157 1.797774 17 C 3.895878 4.839976 4.065791 4.307260 5.360754 18 O 4.683620 5.644932 5.018022 4.678701 5.677442 19 C 4.332039 5.346341 4.695221 3.899095 4.859666 20 O 4.620920 5.433582 4.730264 5.295758 6.311301 21 O 5.314988 6.278997 5.751404 4.629316 5.451741 22 H 3.390770 4.458232 3.424050 2.674216 3.657428 23 H 2.653499 3.670096 2.249955 3.302699 4.375123 16 17 18 19 20 16 H 0.000000 17 C 4.578723 0.000000 18 O 4.935452 1.408150 0.000000 19 C 4.006793 2.279608 1.410627 0.000000 20 O 5.631350 1.220672 2.235164 3.408209 0.000000 21 O 4.702921 3.406900 2.235734 1.220458 4.440184 22 H 2.197615 3.345359 3.341288 2.250035 4.529400 23 H 3.242255 2.249505 3.344361 3.350719 2.926376 21 22 23 21 O 0.000000 22 H 2.935296 0.000000 23 H 4.539883 2.697319 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 -0.274004 -0.699261 -1.016892 2 6 0 1.326871 1.357174 0.286132 3 6 0 1.290228 -1.355121 0.310199 4 6 0 -0.282466 0.708720 -1.029626 5 6 0 0.869447 0.711491 1.434192 6 1 0 0.390422 1.280789 2.245299 7 6 0 0.841709 -0.689416 1.445205 8 1 0 0.334464 -1.231492 2.257477 9 1 0 1.131082 -2.440096 0.198923 10 1 0 1.191963 2.447485 0.186273 11 6 0 2.403607 -0.773834 -0.494234 12 1 0 3.368002 -1.114900 -0.022634 13 1 0 2.387782 -1.196506 -1.533639 14 6 0 2.392808 0.747933 -0.551368 15 1 0 3.385293 1.139752 -0.191952 16 1 0 2.289468 1.089700 -1.616260 17 6 0 -1.466944 -1.138620 -0.241974 18 8 0 -2.161057 -0.002420 0.216437 19 6 0 -1.474110 1.140977 -0.242490 20 8 0 -1.951303 -2.221241 0.046758 21 8 0 -1.952030 2.218867 0.072568 22 1 0 0.116843 1.350077 -1.819767 23 1 0 0.156929 -1.346716 -1.784700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563746 0.8557314 0.6499089 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3924113481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.024503 0.002128 0.008305 Ang= -2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512557757054E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 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 -0.000943064 -0.001706120 0.000302997 2 6 -0.000094344 0.002235060 -0.004800879 3 6 0.000494684 -0.000372956 0.003086890 4 6 -0.001883406 0.001580094 -0.002304169 5 6 -0.001232755 -0.000215496 0.002203491 6 1 -0.000079425 -0.000120868 0.000138951 7 6 0.002125919 -0.002922295 -0.003536897 8 1 0.000102963 -0.000213158 -0.000125521 9 1 0.000057925 0.000710121 -0.000355720 10 1 -0.000651950 -0.000047071 0.000348731 11 6 0.000292518 0.000222386 0.001079667 12 1 -0.000171714 -0.000046420 0.000297798 13 1 0.000083288 -0.000167183 -0.000000600 14 6 -0.000580251 0.000392925 0.002420707 15 1 0.000049306 0.000531031 -0.000310783 16 1 0.000191107 -0.000018779 0.000021586 17 6 -0.000462675 -0.000141621 -0.000210174 18 8 0.000790974 -0.001111505 -0.000027653 19 6 0.001234619 0.000879718 0.001309953 20 8 0.000322521 0.000187343 -0.000142946 21 8 -0.000570081 -0.000110561 0.000520381 22 1 0.001382403 0.000823015 -0.000144418 23 1 -0.000458563 -0.000367660 0.000228608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800879 RMS 0.001231531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877914 RMS 0.000601235 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08563 0.00144 0.00533 0.00720 0.00902 Eigenvalues --- 0.01026 0.01413 0.01583 0.01802 0.02099 Eigenvalues --- 0.02375 0.02577 0.02868 0.03129 0.03186 Eigenvalues --- 0.03324 0.03469 0.03645 0.03805 0.03827 Eigenvalues --- 0.04094 0.04165 0.04315 0.04671 0.05365 Eigenvalues --- 0.06071 0.06231 0.06524 0.06820 0.07128 Eigenvalues --- 0.08077 0.09467 0.10013 0.10171 0.10315 Eigenvalues --- 0.12088 0.12886 0.15277 0.17208 0.22297 Eigenvalues --- 0.23234 0.26652 0.29843 0.30827 0.32677 Eigenvalues --- 0.38681 0.39094 0.39852 0.40014 0.40126 Eigenvalues --- 0.40515 0.40556 0.40861 0.41032 0.41435 Eigenvalues --- 0.44347 0.44722 0.46425 0.58779 0.75780 Eigenvalues --- 0.84104 0.94735 0.96495 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62785 0.56093 0.19406 -0.14010 0.11899 D54 D12 A23 D69 D38 1 -0.11703 -0.11346 -0.11139 0.11111 0.10921 RFO step: Lambda0=7.794599722D-07 Lambda=-5.06533462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01917824 RMS(Int)= 0.00026167 Iteration 2 RMS(Cart)= 0.00030262 RMS(Int)= 0.00006919 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06978 0.00140 0.00000 0.01793 0.01799 4.08777 R2 2.66086 -0.00052 0.00000 -0.00040 -0.00037 2.66049 R3 2.81350 0.00015 0.00000 0.00063 0.00063 2.81413 R4 2.06528 0.00037 0.00000 0.00001 0.00001 2.06529 R5 4.11495 -0.00078 0.00000 -0.03279 -0.03282 4.08213 R6 2.63492 -0.00288 0.00000 -0.00478 -0.00480 2.63012 R7 2.08466 -0.00034 0.00000 -0.00204 -0.00204 2.08262 R8 2.80852 0.00266 0.00000 0.01226 0.01220 2.82072 R9 2.62704 0.00236 0.00000 0.00744 0.00745 2.63449 R10 2.08289 0.00022 0.00000 0.00029 0.00029 2.08318 R11 2.81856 -0.00013 0.00000 -0.00272 -0.00270 2.81585 R12 2.81971 -0.00198 0.00000 -0.00691 -0.00692 2.81279 R13 2.06587 -0.00056 0.00000 -0.00059 -0.00059 2.06528 R14 2.07995 -0.00017 0.00000 -0.00006 -0.00006 2.07990 R15 2.64793 -0.00283 0.00000 -0.00751 -0.00752 2.64041 R16 2.07950 -0.00017 0.00000 0.00041 0.00041 2.07991 R17 2.12860 -0.00001 0.00000 -0.00026 -0.00026 2.12834 R18 2.12059 0.00002 0.00000 0.00026 0.00026 2.12085 R19 2.87782 -0.00024 0.00000 0.00091 0.00086 2.87868 R20 2.12771 -0.00004 0.00000 0.00000 0.00000 2.12771 R21 2.12246 -0.00005 0.00000 -0.00127 -0.00127 2.12119 R22 2.66102 -0.00016 0.00000 0.00159 0.00161 2.66263 R23 2.30674 -0.00005 0.00000 -0.00041 -0.00041 2.30632 R24 2.66570 -0.00131 0.00000 -0.00423 -0.00421 2.66148 R25 2.30633 -0.00051 0.00000 0.00010 0.00010 2.30643 A1 1.89068 -0.00076 0.00000 -0.00781 -0.00784 1.88284 A2 1.74302 0.00047 0.00000 -0.00264 -0.00263 1.74039 A3 1.53690 0.00019 0.00000 0.00496 0.00498 1.54188 A4 1.87023 -0.00055 0.00000 -0.00246 -0.00250 1.86773 A5 2.19987 0.00052 0.00000 0.00421 0.00422 2.20410 A6 2.10224 0.00011 0.00000 0.00078 0.00078 2.10302 A7 1.68823 0.00002 0.00000 0.00470 0.00480 1.69303 A8 1.72060 -0.00024 0.00000 -0.01235 -0.01228 1.70833 A9 1.63835 0.00009 0.00000 0.01331 0.01323 1.65158 A10 2.08529 0.00015 0.00000 0.01151 0.01151 2.09680 A11 2.10533 -0.00025 0.00000 -0.01144 -0.01155 2.09378 A12 2.02847 0.00015 0.00000 -0.00249 -0.00238 2.02608 A13 1.69404 -0.00113 0.00000 -0.00421 -0.00420 1.68984 A14 1.70388 0.00011 0.00000 0.00852 0.00855 1.71243 A15 1.66207 0.00112 0.00000 -0.00564 -0.00569 1.65638 A16 2.10275 0.00026 0.00000 -0.00998 -0.00996 2.09279 A17 2.08812 -0.00027 0.00000 0.00052 0.00044 2.08856 A18 2.02302 -0.00001 0.00000 0.01013 0.01018 2.03320 A19 1.86280 0.00068 0.00000 0.01055 0.01049 1.87329 A20 1.86471 0.00050 0.00000 0.00270 0.00269 1.86740 A21 2.20307 -0.00023 0.00000 -0.00344 -0.00344 2.19963 A22 1.75708 -0.00079 0.00000 -0.00568 -0.00565 1.75143 A23 1.56287 -0.00033 0.00000 -0.01802 -0.01797 1.54490 A24 2.09790 -0.00008 0.00000 0.00825 0.00815 2.10605 A25 2.10601 -0.00019 0.00000 0.00170 0.00174 2.10775 A26 2.06682 0.00018 0.00000 -0.00448 -0.00458 2.06225 A27 2.09752 0.00002 0.00000 0.00294 0.00300 2.10052 A28 2.05551 0.00087 0.00000 0.00974 0.00968 2.06519 A29 2.11237 -0.00019 0.00000 -0.00583 -0.00580 2.10658 A30 2.10299 -0.00068 0.00000 -0.00407 -0.00403 2.09895 A31 1.87056 0.00040 0.00000 0.00302 0.00312 1.87368 A32 1.92010 0.00050 0.00000 0.00341 0.00350 1.92360 A33 1.98710 -0.00128 0.00000 -0.00583 -0.00614 1.98096 A34 1.86066 -0.00028 0.00000 -0.00258 -0.00264 1.85803 A35 1.90112 0.00031 0.00000 0.00292 0.00306 1.90418 A36 1.91934 0.00041 0.00000 -0.00067 -0.00062 1.91872 A37 1.97532 0.00073 0.00000 0.00796 0.00758 1.98290 A38 1.88565 -0.00050 0.00000 -0.00972 -0.00961 1.87604 A39 1.92149 -0.00007 0.00000 -0.00351 -0.00341 1.91809 A40 1.90659 -0.00012 0.00000 -0.00303 -0.00283 1.90376 A41 1.91802 -0.00030 0.00000 0.00187 0.00191 1.91994 A42 1.85237 0.00023 0.00000 0.00614 0.00606 1.85843 A43 1.90317 -0.00027 0.00000 -0.00095 -0.00098 1.90219 A44 2.35009 0.00025 0.00000 0.00358 0.00356 2.35365 A45 2.02977 0.00003 0.00000 -0.00242 -0.00244 2.02733 A46 1.88395 -0.00001 0.00000 0.00014 0.00016 1.88411 A47 1.90257 0.00033 0.00000 0.00078 0.00073 1.90330 A48 2.35289 -0.00016 0.00000 -0.00079 -0.00081 2.35207 A49 2.02772 -0.00018 0.00000 0.00004 0.00002 2.02774 D1 0.99615 -0.00083 0.00000 -0.00278 -0.00279 0.99336 D2 3.12819 -0.00080 0.00000 -0.01214 -0.01214 3.11605 D3 -1.11187 -0.00057 0.00000 -0.00143 -0.00139 -1.11327 D4 -0.95692 -0.00017 0.00000 0.00356 0.00354 -0.95337 D5 1.17512 -0.00015 0.00000 -0.00580 -0.00581 1.16931 D6 -3.06494 0.00008 0.00000 0.00491 0.00494 -3.06000 D7 -3.06148 -0.00036 0.00000 0.00203 0.00202 -3.05946 D8 -0.92944 -0.00033 0.00000 -0.00733 -0.00734 -0.93678 D9 1.11368 -0.00010 0.00000 0.00338 0.00341 1.11709 D10 0.01624 -0.00053 0.00000 -0.00805 -0.00804 0.00819 D11 -1.85197 -0.00012 0.00000 -0.00709 -0.00712 -1.85909 D12 1.79856 -0.00052 0.00000 -0.02491 -0.02490 1.77366 D13 1.88252 -0.00056 0.00000 -0.01544 -0.01539 1.86712 D14 0.01431 -0.00015 0.00000 -0.01448 -0.01447 -0.00016 D15 -2.61835 -0.00055 0.00000 -0.03230 -0.03225 -2.65060 D16 -1.75276 -0.00042 0.00000 -0.01036 -0.01033 -1.76309 D17 2.66222 -0.00001 0.00000 -0.00940 -0.00941 2.65280 D18 0.02956 -0.00041 0.00000 -0.02722 -0.02719 0.00237 D19 1.95287 -0.00063 0.00000 0.00053 0.00051 1.95338 D20 -1.20899 -0.00034 0.00000 0.01455 0.01454 -1.19446 D21 -0.01610 0.00018 0.00000 0.01093 0.01092 -0.00518 D22 3.10521 0.00048 0.00000 0.02495 0.02495 3.13017 D23 -2.69713 -0.00010 0.00000 0.00496 0.00497 -2.69215 D24 0.42419 0.00020 0.00000 0.01898 0.01900 0.44319 D25 -1.01445 -0.00022 0.00000 0.00372 0.00371 -1.01074 D26 0.92943 0.00023 0.00000 0.00780 0.00774 0.93717 D27 3.03588 0.00000 0.00000 0.01179 0.01185 3.04773 D28 -3.13084 -0.00032 0.00000 -0.00654 -0.00656 -3.13740 D29 -1.18697 0.00013 0.00000 -0.00247 -0.00253 -1.18950 D30 0.91949 -0.00010 0.00000 0.00152 0.00158 0.92107 D31 1.10569 -0.00045 0.00000 -0.00482 -0.00484 1.10085 D32 3.04957 0.00000 0.00000 -0.00074 -0.00081 3.04876 D33 -1.12716 -0.00023 0.00000 0.00325 0.00330 -1.12386 D34 -1.82873 0.00021 0.00000 0.00607 0.00600 -1.82273 D35 1.14173 0.00026 0.00000 0.00738 0.00735 1.14908 D36 -0.01627 -0.00003 0.00000 -0.00260 -0.00252 -0.01879 D37 2.95419 0.00002 0.00000 -0.00129 -0.00117 2.95302 D38 2.73428 0.00014 0.00000 -0.01015 -0.01004 2.72423 D39 -0.57845 0.00020 0.00000 -0.00884 -0.00869 -0.58714 D40 -1.24193 0.00006 0.00000 0.03036 0.03054 -1.21138 D41 2.92781 0.00009 0.00000 0.03588 0.03600 2.96381 D42 0.91217 0.00014 0.00000 0.03589 0.03594 0.94811 D43 0.50632 0.00009 0.00000 0.04205 0.04210 0.54842 D44 -1.60714 0.00013 0.00000 0.04756 0.04756 -1.55958 D45 2.66041 0.00017 0.00000 0.04758 0.04750 2.70791 D46 -3.01415 0.00026 0.00000 0.03783 0.03798 -2.97617 D47 1.15558 0.00030 0.00000 0.04335 0.04344 1.19902 D48 -0.86006 0.00034 0.00000 0.04336 0.04338 -0.81668 D49 -1.15807 -0.00016 0.00000 0.01263 0.01261 -1.14545 D50 1.81631 -0.00028 0.00000 0.01121 0.01125 1.82756 D51 -2.95894 0.00036 0.00000 0.00780 0.00772 -2.95122 D52 0.01544 0.00024 0.00000 0.00638 0.00635 0.02180 D53 0.58981 0.00041 0.00000 0.00361 0.00353 0.59334 D54 -2.71899 0.00030 0.00000 0.00218 0.00216 -2.71683 D55 -3.02657 -0.00038 0.00000 0.02673 0.02667 -2.99990 D56 -1.01021 -0.00023 0.00000 0.02710 0.02710 -0.98312 D57 1.15313 -0.00025 0.00000 0.02458 0.02447 1.17760 D58 1.49046 0.00033 0.00000 0.03492 0.03489 1.52534 D59 -2.77637 0.00047 0.00000 0.03529 0.03531 -2.74106 D60 -0.61303 0.00046 0.00000 0.03277 0.03268 -0.58034 D61 -1.26197 0.00032 0.00000 0.03535 0.03531 -1.22666 D62 0.75439 0.00046 0.00000 0.03573 0.03574 0.79013 D63 2.91773 0.00045 0.00000 0.03320 0.03311 2.95084 D64 -0.00811 0.00008 0.00000 0.01359 0.01358 0.00546 D65 3.13086 0.00037 0.00000 0.02963 0.02959 -3.12274 D66 -1.95051 -0.00051 0.00000 0.00345 0.00351 -1.94700 D67 1.18846 -0.00022 0.00000 0.01950 0.01952 1.20798 D68 2.66135 0.00038 0.00000 0.02616 0.02626 2.68761 D69 -0.48287 0.00067 0.00000 0.04221 0.04227 -0.44059 D70 0.01373 0.00004 0.00000 -0.00999 -0.00995 0.00378 D71 -2.96159 0.00011 0.00000 -0.00838 -0.00841 -2.96999 D72 2.98505 0.00007 0.00000 -0.00881 -0.00873 2.97632 D73 0.00973 0.00014 0.00000 -0.00720 -0.00718 0.00255 D74 0.07010 0.00010 0.00000 -0.04806 -0.04806 0.02204 D75 2.17169 -0.00015 0.00000 -0.05732 -0.05731 2.11438 D76 -2.08590 -0.00011 0.00000 -0.05061 -0.05055 -2.13645 D77 -2.01615 0.00020 0.00000 -0.05019 -0.05020 -2.06635 D78 0.08543 -0.00005 0.00000 -0.05944 -0.05944 0.02599 D79 2.11103 0.00000 0.00000 -0.05274 -0.05268 2.05835 D80 2.23385 0.00013 0.00000 -0.04838 -0.04844 2.18541 D81 -1.94775 -0.00011 0.00000 -0.05764 -0.05768 -2.00544 D82 0.07785 -0.00007 0.00000 -0.05093 -0.05092 0.02692 D83 0.01093 -0.00013 0.00000 -0.00230 -0.00233 0.00860 D84 -3.11457 -0.00036 0.00000 -0.01350 -0.01349 -3.12806 D85 -0.00199 0.00003 0.00000 -0.00675 -0.00672 -0.00871 D86 -3.14151 -0.00020 0.00000 -0.01944 -0.01938 3.12229 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.098829 0.001800 NO RMS Displacement 0.019165 0.001200 NO Predicted change in Energy=-2.692187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707876 0.266929 0.179423 2 6 0 0.961299 -0.371360 -0.784174 3 6 0 -0.093341 1.566215 0.799409 4 6 0 -1.164036 -0.733255 -0.648808 5 6 0 0.881210 0.921534 -1.293208 6 1 0 1.087001 1.122035 -2.355678 7 6 0 0.336393 1.918042 -0.479300 8 1 0 0.106817 2.910557 -0.895971 9 1 0 -0.687067 2.278781 1.395190 10 1 0 1.215833 -1.212890 -1.448708 11 6 0 0.635371 0.510792 1.557971 12 1 0 1.474720 1.015628 2.113950 13 1 0 -0.035483 0.059574 2.336383 14 6 0 1.212854 -0.585222 0.671511 15 1 0 2.328197 -0.628622 0.819361 16 1 0 0.810825 -1.584992 0.985848 17 6 0 -2.458764 1.202552 -0.702854 18 8 0 -2.351563 0.760673 -2.036474 19 6 0 -1.578537 -0.416600 -2.042882 20 8 0 -3.116978 2.214362 -0.522575 21 8 0 -1.407673 -0.942701 -3.130846 22 1 0 -0.941349 -1.761643 -0.353423 23 1 0 -1.981350 0.157167 1.231854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.908682 0.000000 3 C 2.163157 2.715547 0.000000 4 C 1.407870 2.160171 2.920835 0.000000 5 C 3.049675 1.391799 2.396749 2.708617 0.000000 6 H 3.869016 2.171556 3.397805 3.379745 1.100634 7 C 2.709082 2.392659 1.394113 3.051130 1.397246 8 H 3.382063 3.393172 2.172932 3.866978 2.171104 9 H 2.562750 3.806571 1.102369 3.671210 3.395452 10 H 3.659064 1.102073 3.806755 2.556103 2.166084 11 C 2.729592 2.523899 1.490085 3.107313 2.891084 12 H 3.798929 3.253685 2.118957 4.201721 3.459745 13 H 2.737220 3.304113 2.153045 3.288401 3.841514 14 C 3.082041 1.492661 2.520155 2.723006 2.498083 15 H 4.183469 2.122715 3.268264 3.789744 2.993276 16 H 3.228589 2.151401 3.283653 2.701413 3.388469 17 C 1.489172 3.765719 2.825645 2.329504 3.403368 18 O 2.359728 3.718172 3.713582 2.359588 3.321015 19 C 2.328644 2.834989 3.770408 1.488464 2.898788 20 O 2.504169 4.835983 3.363052 3.538129 4.272093 21 O 3.537119 3.383094 4.844484 2.502746 3.477250 22 H 2.233068 2.395517 3.622537 1.092897 3.377033 23 H 1.092907 3.605953 2.395204 2.235563 3.892871 6 7 8 9 10 6 H 0.000000 7 C 2.172057 0.000000 8 H 2.508050 1.100639 0.000000 9 H 4.307481 2.165945 2.505756 0.000000 10 H 2.508200 3.393508 4.305607 4.888819 0.000000 11 C 3.986758 2.494036 3.472762 2.213849 3.513991 12 H 4.487675 2.972387 3.810714 2.604898 4.210208 13 H 4.940064 3.394152 4.312362 2.497055 4.184719 14 C 3.477706 2.891172 3.987579 3.512254 2.211176 15 H 3.832263 3.484150 4.516933 4.228048 2.592848 16 H 4.309300 3.826616 4.924107 4.164130 2.495907 17 C 3.912896 2.893925 3.088167 2.949401 4.460193 18 O 3.472203 3.315026 3.459245 4.105059 4.119069 19 C 3.093596 3.400338 3.902025 4.458715 2.965742 20 O 4.714540 3.466331 3.319181 3.096198 5.601520 21 O 3.329778 4.272740 4.704885 5.601983 3.128158 22 H 4.054482 3.897249 4.818969 4.409913 2.480769 23 H 4.818313 3.376487 4.058231 2.490601 4.391406 11 12 13 14 15 11 C 0.000000 12 H 1.126268 0.000000 13 H 1.122305 1.801174 0.000000 14 C 1.523333 2.170697 2.178511 0.000000 15 H 2.170131 2.260076 2.891704 1.125936 0.000000 16 H 2.179545 2.911459 2.290149 1.122486 1.801327 17 C 3.894038 4.841655 4.051623 4.308804 5.346525 18 O 4.680197 5.650793 4.997764 4.674364 5.655624 19 C 4.327539 5.352842 4.667518 3.897208 4.847676 20 O 4.616378 5.428805 4.723597 5.292538 6.287549 21 O 5.317111 6.296914 5.725212 4.631724 5.446054 22 H 3.362058 4.431541 3.372312 2.659896 3.653641 23 H 2.660570 3.668715 2.239623 3.326871 4.399978 16 17 18 19 20 16 H 0.000000 17 C 4.616527 0.000000 18 O 4.963594 1.409004 0.000000 19 C 4.030806 2.278624 1.408397 0.000000 20 O 5.669044 1.220453 2.234046 3.405891 0.000000 21 O 4.720322 3.406178 2.233845 1.220509 4.437549 22 H 2.212458 3.348298 3.344165 2.251537 4.535480 23 H 3.300285 2.250299 3.344135 3.348935 2.932528 21 22 23 21 O 0.000000 22 H 2.932950 0.000000 23 H 4.535632 2.697505 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 -0.271616 -0.698054 -1.027544 2 6 0 1.297166 1.363575 0.294968 3 6 0 1.307805 -1.351949 0.298011 4 6 0 -0.284100 0.709755 -1.023538 5 6 0 0.848599 0.706338 1.436866 6 1 0 0.355238 1.261768 2.248954 7 6 0 0.851835 -0.690905 1.437599 8 1 0 0.358521 -1.246281 2.249760 9 1 0 1.156657 -2.439108 0.195751 10 1 0 1.145325 2.449688 0.186024 11 6 0 2.407936 -0.754832 -0.510394 12 1 0 3.380870 -1.108975 -0.067155 13 1 0 2.375069 -1.148667 -1.560813 14 6 0 2.392439 0.768342 -0.526075 15 1 0 3.368830 1.150544 -0.115816 16 1 0 2.323419 1.140795 -1.582716 17 6 0 -1.457329 -1.146524 -0.246139 18 8 0 -2.155498 -0.014104 0.218055 19 6 0 -1.477215 1.132005 -0.240145 20 8 0 -1.929350 -2.230744 0.055804 21 8 0 -1.970898 2.206607 0.061766 22 1 0 0.132274 1.358520 -1.798237 23 1 0 0.156652 -1.338872 -1.802389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577032 0.8578287 0.6510024 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6162674301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001994 0.000671 -0.003762 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514769577232E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 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 -0.000534755 0.000998179 0.000659244 2 6 0.000501958 -0.001465460 0.001995344 3 6 0.000644424 0.000245836 -0.001570069 4 6 0.000486278 -0.000149726 0.000642466 5 6 -0.000260210 0.000962112 -0.000043307 6 1 -0.000029144 0.000045503 -0.000002370 7 6 -0.000472246 0.000262421 0.000594360 8 1 -0.000083753 0.000017588 0.000022905 9 1 0.000052199 -0.000212430 0.000079085 10 1 0.000169394 -0.000000661 -0.000248174 11 6 0.000101801 -0.000406064 -0.000079455 12 1 0.000005788 -0.000130677 0.000036977 13 1 -0.000081940 0.000032041 -0.000070791 14 6 -0.000126003 0.000267871 -0.001092872 15 1 -0.000043695 0.000032999 -0.000028394 16 1 0.000134568 0.000080144 0.000233626 17 6 0.000200649 0.000079779 -0.000170609 18 8 -0.000171067 0.000295524 -0.000056485 19 6 -0.000169734 -0.000458246 -0.000597401 20 8 -0.000241991 0.000141350 0.000254974 21 8 0.000214747 -0.000147434 -0.000252701 22 1 -0.000191840 -0.000226643 -0.000271463 23 1 -0.000105428 -0.000264004 -0.000034889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995344 RMS 0.000487436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111209 RMS 0.000211715 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08587 -0.00053 0.00537 0.00732 0.00941 Eigenvalues --- 0.01029 0.01409 0.01582 0.01801 0.02106 Eigenvalues --- 0.02420 0.02660 0.02872 0.03150 0.03185 Eigenvalues --- 0.03324 0.03464 0.03668 0.03801 0.03836 Eigenvalues --- 0.04088 0.04156 0.04318 0.04669 0.05392 Eigenvalues --- 0.06069 0.06228 0.06526 0.06835 0.07153 Eigenvalues --- 0.08092 0.09451 0.10022 0.10164 0.10312 Eigenvalues --- 0.12084 0.12880 0.15295 0.17159 0.22304 Eigenvalues --- 0.23210 0.26650 0.29845 0.30817 0.32683 Eigenvalues --- 0.38705 0.39062 0.39853 0.40014 0.40124 Eigenvalues --- 0.40514 0.40556 0.40865 0.41029 0.41429 Eigenvalues --- 0.44340 0.44775 0.46423 0.58747 0.75738 Eigenvalues --- 0.84103 0.94735 0.96502 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62626 0.56143 0.19418 -0.13971 0.11977 D54 D12 A23 D69 D38 1 -0.11775 -0.11572 -0.11246 0.11215 0.10935 RFO step: Lambda0=7.076286419D-08 Lambda=-6.79554772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06608726 RMS(Int)= 0.00239929 Iteration 2 RMS(Cart)= 0.00316525 RMS(Int)= 0.00061014 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00061013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08777 -0.00001 0.00000 -0.00580 -0.00598 4.08179 R2 2.66049 0.00054 0.00000 -0.00091 -0.00178 2.65871 R3 2.81413 0.00007 0.00000 0.00114 0.00099 2.81512 R4 2.06529 0.00002 0.00000 0.00129 0.00129 2.06658 R5 4.08213 0.00023 0.00000 0.01262 0.01253 4.09467 R6 2.63012 0.00111 0.00000 0.00600 0.00631 2.63643 R7 2.08262 0.00019 0.00000 0.00214 0.00214 2.08475 R8 2.82072 -0.00110 0.00000 -0.02666 -0.02661 2.79411 R9 2.63449 -0.00093 0.00000 -0.01273 -0.01252 2.62197 R10 2.08318 -0.00012 0.00000 -0.00047 -0.00047 2.08270 R11 2.81585 0.00030 0.00000 0.00347 0.00331 2.81916 R12 2.81279 0.00063 0.00000 0.00618 0.00607 2.81885 R13 2.06528 0.00010 0.00000 0.00066 0.00066 2.06593 R14 2.07990 0.00001 0.00000 0.00032 0.00032 2.08022 R15 2.64041 -0.00013 0.00000 -0.00551 -0.00496 2.63545 R16 2.07991 0.00002 0.00000 0.00012 0.00012 2.08003 R17 2.12834 -0.00004 0.00000 -0.00089 -0.00089 2.12745 R18 2.12085 -0.00001 0.00000 0.00109 0.00109 2.12193 R19 2.87868 -0.00023 0.00000 -0.00360 -0.00371 2.87498 R20 2.12771 -0.00005 0.00000 0.00158 0.00158 2.12929 R21 2.12119 -0.00005 0.00000 -0.00033 -0.00033 2.12087 R22 2.66263 0.00037 0.00000 0.00187 0.00222 2.66485 R23 2.30632 0.00029 0.00000 0.00145 0.00145 2.30777 R24 2.66148 0.00061 0.00000 0.00688 0.00725 2.66874 R25 2.30643 0.00032 0.00000 0.00103 0.00103 2.30746 A1 1.88284 -0.00015 0.00000 -0.03205 -0.03318 1.84966 A2 1.74039 -0.00011 0.00000 0.02684 0.02727 1.76766 A3 1.54188 0.00031 0.00000 0.02218 0.02234 1.56423 A4 1.86773 0.00015 0.00000 0.00048 0.00084 1.86857 A5 2.20410 -0.00025 0.00000 -0.01428 -0.01428 2.18982 A6 2.10302 0.00006 0.00000 0.00598 0.00552 2.10853 A7 1.69303 -0.00033 0.00000 -0.00075 -0.00045 1.69258 A8 1.70833 0.00003 0.00000 0.00162 0.00160 1.70993 A9 1.65158 0.00031 0.00000 0.01346 0.01302 1.66459 A10 2.09680 0.00000 0.00000 -0.01348 -0.01314 2.08366 A11 2.09378 -0.00006 0.00000 -0.00733 -0.00842 2.08536 A12 2.02608 0.00006 0.00000 0.01554 0.01618 2.04227 A13 1.68984 0.00022 0.00000 0.00292 0.00313 1.69297 A14 1.71243 -0.00017 0.00000 -0.01041 -0.01060 1.70183 A15 1.65638 -0.00004 0.00000 -0.01690 -0.01750 1.63888 A16 2.09279 -0.00010 0.00000 0.01404 0.01434 2.10713 A17 2.08856 0.00013 0.00000 0.02644 0.02547 2.11403 A18 2.03320 -0.00003 0.00000 -0.03113 -0.03071 2.00249 A19 1.87329 -0.00008 0.00000 0.02566 0.02436 1.89765 A20 1.86740 -0.00004 0.00000 0.00248 0.00271 1.87011 A21 2.19963 0.00015 0.00000 0.01133 0.01109 2.21072 A22 1.75143 0.00017 0.00000 -0.05061 -0.04968 1.70175 A23 1.54490 -0.00003 0.00000 0.00809 0.00784 1.55274 A24 2.10605 -0.00014 0.00000 -0.00811 -0.00818 2.09788 A25 2.10775 0.00000 0.00000 -0.00230 -0.00191 2.10584 A26 2.06225 0.00011 0.00000 0.00515 0.00439 2.06664 A27 2.10052 -0.00010 0.00000 -0.00296 -0.00259 2.09793 A28 2.06519 -0.00022 0.00000 -0.01234 -0.01321 2.05198 A29 2.10658 0.00003 0.00000 0.00251 0.00293 2.10950 A30 2.09895 0.00020 0.00000 0.01075 0.01116 2.11011 A31 1.87368 -0.00005 0.00000 0.00680 0.00807 1.88175 A32 1.92360 -0.00004 0.00000 -0.01053 -0.00962 1.91398 A33 1.98096 0.00019 0.00000 0.00548 0.00191 1.98287 A34 1.85803 0.00003 0.00000 -0.00225 -0.00277 1.85526 A35 1.90418 -0.00010 0.00000 -0.00449 -0.00370 1.90049 A36 1.91872 -0.00004 0.00000 0.00456 0.00586 1.92458 A37 1.98290 -0.00009 0.00000 -0.00865 -0.01193 1.97097 A38 1.87604 0.00008 0.00000 -0.00333 -0.00263 1.87341 A39 1.91809 0.00013 0.00000 0.01728 0.01853 1.93662 A40 1.90376 -0.00003 0.00000 0.00035 0.00121 1.90497 A41 1.91994 -0.00004 0.00000 -0.00350 -0.00243 1.91750 A42 1.85843 -0.00004 0.00000 -0.00190 -0.00240 1.85603 A43 1.90219 -0.00004 0.00000 0.00027 -0.00016 1.90203 A44 2.35365 -0.00021 0.00000 -0.00697 -0.00677 2.34687 A45 2.02733 0.00025 0.00000 0.00666 0.00686 2.03419 A46 1.88411 0.00016 0.00000 0.00134 0.00146 1.88557 A47 1.90330 -0.00024 0.00000 -0.00461 -0.00499 1.89832 A48 2.35207 -0.00001 0.00000 -0.00215 -0.00196 2.35011 A49 2.02774 0.00025 0.00000 0.00676 0.00695 2.03469 D1 0.99336 0.00030 0.00000 0.07748 0.07733 1.07069 D2 3.11605 0.00021 0.00000 0.09035 0.09049 -3.07665 D3 -1.11327 0.00014 0.00000 0.05319 0.05412 -1.05915 D4 -0.95337 0.00023 0.00000 0.07582 0.07608 -0.87729 D5 1.16931 0.00014 0.00000 0.08869 0.08925 1.25856 D6 -3.06000 0.00007 0.00000 0.05153 0.05288 -3.00713 D7 -3.05946 0.00012 0.00000 0.06388 0.06338 -2.99609 D8 -0.93678 0.00002 0.00000 0.07675 0.07654 -0.86024 D9 1.11709 -0.00004 0.00000 0.03959 0.04017 1.15726 D10 0.00819 0.00026 0.00000 -0.07348 -0.07316 -0.06497 D11 -1.85909 0.00012 0.00000 -0.02814 -0.02823 -1.88732 D12 1.77366 0.00022 0.00000 -0.03698 -0.03719 1.73647 D13 1.86712 0.00013 0.00000 -0.05625 -0.05587 1.81125 D14 -0.00016 -0.00001 0.00000 -0.01091 -0.01094 -0.01110 D15 -2.65060 0.00009 0.00000 -0.01975 -0.01990 -2.67050 D16 -1.76309 0.00010 0.00000 -0.07003 -0.06954 -1.83263 D17 2.65280 -0.00004 0.00000 -0.02469 -0.02460 2.62820 D18 0.00237 0.00006 0.00000 -0.03353 -0.03356 -0.03120 D19 1.95338 -0.00016 0.00000 -0.01815 -0.01901 1.93437 D20 -1.19446 -0.00023 0.00000 -0.02746 -0.02817 -1.22262 D21 -0.00518 0.00001 0.00000 0.00591 0.00603 0.00085 D22 3.13017 -0.00006 0.00000 -0.00340 -0.00313 3.12704 D23 -2.69215 0.00015 0.00000 0.02542 0.02551 -2.66665 D24 0.44319 0.00008 0.00000 0.01611 0.01635 0.45955 D25 -1.01074 0.00004 0.00000 0.06754 0.06807 -0.94267 D26 0.93717 0.00004 0.00000 0.05782 0.05782 0.99499 D27 3.04773 -0.00009 0.00000 0.04713 0.04750 3.09524 D28 -3.13740 0.00011 0.00000 0.08131 0.08141 -3.05599 D29 -1.18950 0.00012 0.00000 0.07159 0.07117 -1.11833 D30 0.92107 -0.00002 0.00000 0.06090 0.06085 0.98192 D31 1.10085 -0.00001 0.00000 0.06251 0.06192 1.16277 D32 3.04876 -0.00001 0.00000 0.05279 0.05167 3.10043 D33 -1.12386 -0.00014 0.00000 0.04210 0.04135 -1.08251 D34 -1.82273 0.00011 0.00000 -0.00774 -0.00808 -1.83081 D35 1.14908 0.00014 0.00000 -0.00873 -0.00907 1.14001 D36 -0.01879 -0.00006 0.00000 -0.00986 -0.00989 -0.02869 D37 2.95302 -0.00002 0.00000 -0.01084 -0.01089 2.94213 D38 2.72423 -0.00005 0.00000 -0.02148 -0.02119 2.70304 D39 -0.58714 -0.00001 0.00000 -0.02247 -0.02219 -0.60933 D40 -1.21138 0.00008 0.00000 0.10345 0.10353 -1.10785 D41 2.96381 0.00012 0.00000 0.11076 0.11119 3.07500 D42 0.94811 0.00007 0.00000 0.10583 0.10577 1.05388 D43 0.54842 -0.00012 0.00000 0.10927 0.10912 0.65753 D44 -1.55958 -0.00008 0.00000 0.11658 0.11678 -1.44280 D45 2.70791 -0.00014 0.00000 0.11165 0.11135 2.81926 D46 -2.97617 -0.00013 0.00000 0.09192 0.09177 -2.88441 D47 1.19902 -0.00008 0.00000 0.09924 0.09943 1.29844 D48 -0.81668 -0.00014 0.00000 0.09430 0.09400 -0.72268 D49 -1.14545 -0.00025 0.00000 -0.01855 -0.01809 -1.16354 D50 1.82756 -0.00016 0.00000 -0.01136 -0.01108 1.81648 D51 -2.95122 -0.00016 0.00000 -0.01170 -0.01123 -2.96244 D52 0.02180 -0.00007 0.00000 -0.00451 -0.00422 0.01758 D53 0.59334 -0.00014 0.00000 -0.03084 -0.03125 0.56209 D54 -2.71683 -0.00005 0.00000 -0.02364 -0.02424 -2.74108 D55 -2.99990 0.00014 0.00000 0.11699 0.11639 -2.88351 D56 -0.98312 0.00013 0.00000 0.11261 0.11254 -0.87058 D57 1.17760 0.00018 0.00000 0.11452 0.11423 1.29183 D58 1.52534 -0.00012 0.00000 0.11849 0.11861 1.64396 D59 -2.74106 -0.00013 0.00000 0.11412 0.11476 -2.62630 D60 -0.58034 -0.00007 0.00000 0.11602 0.11645 -0.46389 D61 -1.22666 -0.00008 0.00000 0.09038 0.09047 -1.13619 D62 0.79013 -0.00009 0.00000 0.08600 0.08661 0.87674 D63 2.95084 -0.00004 0.00000 0.08791 0.08831 3.03915 D64 0.00546 0.00001 0.00000 0.01252 0.01240 0.01786 D65 -3.12274 -0.00007 0.00000 0.01211 0.01193 -3.11081 D66 -1.94700 0.00004 0.00000 0.00406 0.00476 -1.94224 D67 1.20798 -0.00004 0.00000 0.00364 0.00429 1.21227 D68 2.68761 0.00001 0.00000 0.02716 0.02692 2.71453 D69 -0.44059 -0.00007 0.00000 0.02674 0.02646 -0.41414 D70 0.00378 -0.00002 0.00000 -0.01958 -0.01972 -0.01594 D71 -2.96999 -0.00010 0.00000 -0.02593 -0.02591 -2.99590 D72 2.97632 0.00003 0.00000 -0.02049 -0.02064 2.95568 D73 0.00255 -0.00005 0.00000 -0.02684 -0.02683 -0.02428 D74 0.02204 -0.00010 0.00000 -0.15151 -0.15105 -0.12901 D75 2.11438 -0.00009 0.00000 -0.16112 -0.16121 1.95317 D76 -2.13645 -0.00018 0.00000 -0.16520 -0.16477 -2.30122 D77 -2.06635 -0.00009 0.00000 -0.16054 -0.15994 -2.22629 D78 0.02599 -0.00007 0.00000 -0.17015 -0.17010 -0.14411 D79 2.05835 -0.00017 0.00000 -0.17423 -0.17367 1.88468 D80 2.18541 -0.00005 0.00000 -0.15783 -0.15778 2.02763 D81 -2.00544 -0.00003 0.00000 -0.16744 -0.16793 -2.17337 D82 0.02692 -0.00013 0.00000 -0.17151 -0.17150 -0.14458 D83 0.00860 0.00000 0.00000 0.00198 0.00180 0.01040 D84 -3.12806 0.00005 0.00000 0.00939 0.00916 -3.11891 D85 -0.00871 0.00000 0.00000 -0.00878 -0.00857 -0.01728 D86 3.12229 0.00006 0.00000 -0.00851 -0.00826 3.11404 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.313659 0.001800 NO RMS Displacement 0.066103 0.001200 NO Predicted change in Energy=-4.069339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734774 0.322889 0.190889 2 6 0 0.945321 -0.367612 -0.795186 3 6 0 -0.071385 1.557455 0.802887 4 6 0 -1.183077 -0.714188 -0.583416 5 6 0 0.856472 0.931240 -1.296682 6 1 0 1.032675 1.133995 -2.364207 7 6 0 0.340918 1.928270 -0.468970 8 1 0 0.124956 2.933503 -0.861927 9 1 0 -0.637865 2.257889 1.437833 10 1 0 1.168038 -1.199869 -1.484247 11 6 0 0.607402 0.453867 1.542427 12 1 0 1.396725 0.914345 2.199963 13 1 0 -0.124988 -0.045446 2.231738 14 6 0 1.262394 -0.575775 0.633915 15 1 0 2.381697 -0.506178 0.743132 16 1 0 0.976806 -1.610387 0.961949 17 6 0 -2.446618 1.236591 -0.745925 18 8 0 -2.315288 0.740071 -2.059253 19 6 0 -1.564746 -0.454838 -2.001921 20 8 0 -3.095669 2.262414 -0.612532 21 8 0 -1.381753 -1.036369 -3.059894 22 1 0 -0.964071 -1.732113 -0.250171 23 1 0 -2.046667 0.237805 1.235599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.938034 0.000000 3 C 2.159990 2.700631 0.000000 4 C 1.406929 2.166804 2.884105 0.000000 5 C 3.049183 1.395138 2.379339 2.715869 0.000000 6 H 3.852945 2.173541 3.380644 3.390657 1.100803 7 C 2.705765 2.396413 1.387486 3.052580 1.394623 8 H 3.373770 3.402177 2.168793 3.885122 2.175588 9 H 2.549962 3.792903 1.102118 3.635375 3.386830 10 H 3.681194 1.103204 3.790776 2.564200 2.161916 11 C 2.707323 2.500691 1.491837 3.014860 2.889717 12 H 3.767291 3.289088 2.126207 4.129733 3.538176 13 H 2.625289 3.226705 2.147971 3.080887 3.790374 14 C 3.160203 1.478580 2.521544 2.735211 2.482554 15 H 4.235287 2.109218 3.206206 3.809280 2.924607 16 H 3.418297 2.152442 3.340543 2.802931 3.402318 17 C 1.489696 3.752485 2.853683 2.329911 3.362585 18 O 2.360970 3.668296 3.727608 2.361116 3.267740 19 C 2.332850 2.786441 3.761170 1.491674 2.877651 20 O 2.501855 4.824935 3.412723 3.538223 4.226051 21 O 3.541158 3.315329 4.833846 2.505237 3.462665 22 H 2.238649 2.409291 3.567503 1.093245 3.391609 23 H 1.093588 3.666417 2.414634 2.227307 3.914271 6 7 8 9 10 6 H 0.000000 7 C 2.168254 0.000000 8 H 2.513767 1.100703 0.000000 9 H 4.302250 2.168539 2.515402 0.000000 10 H 2.497914 3.391190 4.308139 4.874006 0.000000 11 C 3.988136 2.508106 3.487444 2.194568 3.494269 12 H 4.583932 3.044006 3.881954 2.554508 4.253892 13 H 4.884054 3.377343 4.302020 2.489715 4.100385 14 C 3.459021 2.887164 3.980746 3.505271 2.210205 15 H 3.763720 3.400074 4.415937 4.152160 2.629714 16 H 4.312548 3.869622 4.969820 4.218672 2.487764 17 C 3.838599 2.885391 3.083174 3.013875 4.421221 18 O 3.384823 3.316059 3.492781 4.164988 4.028344 19 C 3.066307 3.414777 3.954180 4.477713 2.879438 20 O 4.624383 3.455777 3.299240 3.200753 5.561159 21 O 3.320229 4.297623 4.781329 5.624505 3.001804 22 H 4.082979 3.892207 4.829927 4.344639 2.520340 23 H 4.821214 3.385822 4.047511 2.471106 4.449584 11 12 13 14 15 11 C 0.000000 12 H 1.125799 0.000000 13 H 1.122880 1.799395 0.000000 14 C 1.521371 2.165873 2.181540 0.000000 15 H 2.169949 2.260621 2.951558 1.126771 0.000000 16 H 2.175904 2.843111 2.296815 1.122314 1.800244 17 C 3.895671 4.853183 3.987488 4.352631 5.344826 18 O 4.647164 5.652462 4.881296 4.667377 5.609649 19 C 4.255159 5.319850 4.490476 3.867167 4.807532 20 O 4.650530 5.468914 4.716040 5.348052 6.285258 21 O 5.230573 6.260297 5.528359 4.565948 5.376585 22 H 3.234416 4.310482 3.115891 2.660051 3.699153 23 H 2.680468 3.639321 2.182974 3.460321 4.517349 16 17 18 19 20 16 H 0.000000 17 C 4.768852 0.000000 18 O 5.048782 1.410180 0.000000 19 C 4.071769 2.283891 1.412236 0.000000 20 O 5.836320 1.221219 2.240429 3.414322 0.000000 21 O 4.697607 3.413903 2.242434 1.221053 4.450737 22 H 2.291519 3.355133 3.348172 2.249637 4.542164 23 H 3.554165 2.254766 3.343722 3.345675 2.935138 21 22 23 21 O 0.000000 22 H 2.924561 0.000000 23 H 4.529557 2.694458 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 -0.305527 -0.721550 -1.033401 2 6 0 1.300300 1.319741 0.340097 3 6 0 1.296857 -1.379607 0.256904 4 6 0 -0.248851 0.684235 -1.035149 5 6 0 0.833361 0.623117 1.455037 6 1 0 0.322562 1.152295 2.274075 7 6 0 0.840407 -0.770975 1.417223 8 1 0 0.358485 -1.360451 2.212091 9 1 0 1.170387 -2.463467 0.102253 10 1 0 1.129561 2.407451 0.270849 11 6 0 2.362714 -0.750424 -0.575955 12 1 0 3.351340 -1.181987 -0.253782 13 1 0 2.225553 -1.044974 -1.650797 14 6 0 2.421379 0.764416 -0.447936 15 1 0 3.375993 1.054349 0.075767 16 1 0 2.465882 1.231851 -1.467305 17 6 0 -1.501266 -1.109771 -0.234222 18 8 0 -2.142322 0.057862 0.228692 19 6 0 -1.419064 1.172589 -0.249527 20 8 0 -2.017064 -2.173558 0.071855 21 8 0 -1.860226 2.274285 0.037896 22 1 0 0.200847 1.318491 -1.803704 23 1 0 0.074428 -1.372912 -1.825421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553598 0.8636779 0.6545448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0289638285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.008222 0.000648 0.013006 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508272342557E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 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 0.000549632 -0.001632141 -0.000364690 2 6 -0.000736152 0.002016906 -0.009955658 3 6 -0.003745367 -0.000719866 0.009281087 4 6 -0.000634903 -0.001584444 -0.004863785 5 6 0.001125341 -0.002695062 -0.004292234 6 1 0.000057873 -0.000218987 -0.000135757 7 6 0.001359962 0.002064409 -0.000832486 8 1 -0.000008847 -0.000343635 -0.000381071 9 1 -0.000339716 0.001788062 -0.000908237 10 1 -0.000070548 -0.000269476 0.000540400 11 6 0.001326395 0.001457591 0.001324964 12 1 -0.000015398 0.000392195 -0.000053691 13 1 0.000511597 -0.000434802 0.000127331 14 6 0.000988308 -0.001762145 0.007618372 15 1 0.000303172 -0.000185864 0.000367160 16 1 -0.000400495 -0.000137249 -0.000537643 17 6 -0.000478613 -0.000257989 -0.000202340 18 8 0.000782116 -0.001311625 0.000569617 19 6 -0.001205954 0.001551984 0.002119247 20 8 0.001126948 -0.001707490 -0.001272910 21 8 -0.000654986 0.001811731 0.001368815 22 1 0.000019472 0.000702642 0.000675007 23 1 0.000140166 0.001475256 -0.000191499 ------------------------------------------------------------------- Cartesian Forces: Max 0.009955658 RMS 0.002308494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008779120 RMS 0.001147939 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 18 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08681 -0.00541 0.00149 0.00733 0.00901 Eigenvalues --- 0.01034 0.01408 0.01561 0.01804 0.02104 Eigenvalues --- 0.02387 0.02630 0.02870 0.03158 0.03174 Eigenvalues --- 0.03355 0.03453 0.03731 0.03803 0.03860 Eigenvalues --- 0.04069 0.04316 0.04469 0.04692 0.05391 Eigenvalues --- 0.05892 0.06219 0.06507 0.06763 0.07226 Eigenvalues --- 0.08045 0.09434 0.09965 0.10162 0.10342 Eigenvalues --- 0.12045 0.12839 0.15450 0.16939 0.22354 Eigenvalues --- 0.23148 0.27315 0.29850 0.30846 0.32682 Eigenvalues --- 0.38734 0.38887 0.39868 0.40043 0.40115 Eigenvalues --- 0.40513 0.40553 0.40867 0.41036 0.41530 Eigenvalues --- 0.44336 0.44861 0.46324 0.59074 0.75514 Eigenvalues --- 0.83931 0.94738 0.96566 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62292 0.56504 0.19392 -0.13832 0.12098 A23 D54 D69 D12 D38 1 -0.11733 -0.11726 0.11643 -0.11268 0.10858 RFO step: Lambda0=7.469806643D-06 Lambda=-5.55682088D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07810131 RMS(Int)= 0.00235800 Iteration 2 RMS(Cart)= 0.00312643 RMS(Int)= 0.00077147 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00077146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08179 0.00106 0.00000 -0.00394 -0.00350 4.07829 R2 2.65871 0.00112 0.00000 0.00864 0.00824 2.66695 R3 2.81512 -0.00040 0.00000 -0.00693 -0.00732 2.80780 R4 2.06658 -0.00034 0.00000 -0.00470 -0.00470 2.06188 R5 4.09467 0.00070 0.00000 -0.04827 -0.04870 4.04597 R6 2.63643 -0.00086 0.00000 -0.02225 -0.02289 2.61354 R7 2.08475 -0.00015 0.00000 -0.00393 -0.00393 2.08083 R8 2.79411 0.00878 0.00000 0.07843 0.07910 2.87321 R9 2.62197 0.00528 0.00000 0.02605 0.02632 2.64829 R10 2.08270 0.00079 0.00000 0.00087 0.00087 2.08358 R11 2.81916 0.00115 0.00000 0.00201 0.00159 2.82075 R12 2.81885 -0.00218 0.00000 -0.01228 -0.01207 2.80678 R13 2.06593 -0.00044 0.00000 0.00247 0.00247 2.06840 R14 2.08022 0.00010 0.00000 0.00142 0.00142 2.08163 R15 2.63545 0.00389 0.00000 0.01609 0.01572 2.65118 R16 2.08003 -0.00018 0.00000 -0.00163 -0.00163 2.07839 R17 2.12745 0.00012 0.00000 -0.00090 -0.00090 2.12656 R18 2.12193 -0.00006 0.00000 0.00121 0.00121 2.12315 R19 2.87498 0.00216 0.00000 0.01705 0.01750 2.89248 R20 2.12929 0.00033 0.00000 -0.00516 -0.00516 2.12413 R21 2.12087 0.00007 0.00000 -0.00167 -0.00167 2.11919 R22 2.66485 -0.00196 0.00000 -0.00425 -0.00418 2.66068 R23 2.30777 -0.00217 0.00000 -0.00516 -0.00516 2.30261 R24 2.66874 -0.00298 0.00000 -0.01735 -0.01690 2.65184 R25 2.30746 -0.00215 0.00000 -0.00359 -0.00359 2.30387 A1 1.84966 0.00097 0.00000 0.01224 0.01053 1.86020 A2 1.76766 0.00101 0.00000 -0.01216 -0.01197 1.75569 A3 1.56423 -0.00158 0.00000 -0.01811 -0.01683 1.54739 A4 1.86857 -0.00134 0.00000 -0.00944 -0.00934 1.85923 A5 2.18982 0.00129 0.00000 0.01509 0.01506 2.20488 A6 2.10853 0.00000 0.00000 0.00428 0.00406 2.11260 A7 1.69258 0.00063 0.00000 -0.02662 -0.02661 1.66597 A8 1.70993 0.00018 0.00000 0.03159 0.03304 1.74297 A9 1.66459 -0.00094 0.00000 0.03672 0.03519 1.69979 A10 2.08366 -0.00009 0.00000 0.02507 0.02493 2.10859 A11 2.08536 -0.00024 0.00000 -0.02752 -0.02724 2.05812 A12 2.04227 0.00038 0.00000 -0.01415 -0.01514 2.02713 A13 1.69297 -0.00148 0.00000 -0.04063 -0.04051 1.65246 A14 1.70183 0.00083 0.00000 0.03581 0.03650 1.73833 A15 1.63888 0.00077 0.00000 -0.02993 -0.03066 1.60823 A16 2.10713 -0.00024 0.00000 -0.02199 -0.02208 2.08505 A17 2.11403 -0.00065 0.00000 0.00934 0.00776 2.12180 A18 2.00249 0.00089 0.00000 0.02643 0.02724 2.02973 A19 1.89765 0.00030 0.00000 0.01495 0.01212 1.90977 A20 1.87011 -0.00035 0.00000 0.00178 0.00071 1.87082 A21 2.21072 -0.00057 0.00000 -0.00511 -0.00456 2.20616 A22 1.70175 -0.00012 0.00000 0.02394 0.02608 1.72783 A23 1.55274 0.00017 0.00000 0.00467 0.00521 1.55795 A24 2.09788 0.00079 0.00000 -0.01784 -0.01819 2.07969 A25 2.10584 0.00023 0.00000 0.00093 0.00133 2.10716 A26 2.06664 -0.00107 0.00000 -0.01243 -0.01379 2.05285 A27 2.09793 0.00082 0.00000 0.00671 0.00724 2.10517 A28 2.05198 0.00145 0.00000 0.03893 0.03830 2.09028 A29 2.10950 -0.00024 0.00000 -0.01519 -0.01528 2.09422 A30 2.11011 -0.00128 0.00000 -0.01762 -0.01771 2.09240 A31 1.88175 0.00013 0.00000 0.00791 0.00819 1.88994 A32 1.91398 0.00016 0.00000 0.01256 0.01254 1.92653 A33 1.98287 -0.00013 0.00000 -0.01154 -0.01285 1.97003 A34 1.85526 -0.00004 0.00000 -0.01504 -0.01500 1.84026 A35 1.90049 0.00037 0.00000 0.03329 0.03454 1.93502 A36 1.92458 -0.00046 0.00000 -0.02643 -0.02680 1.89778 A37 1.97097 0.00048 0.00000 0.01900 0.01792 1.98889 A38 1.87341 -0.00025 0.00000 -0.00806 -0.00824 1.86517 A39 1.93662 -0.00022 0.00000 -0.02716 -0.02680 1.90982 A40 1.90497 0.00003 0.00000 0.01925 0.02051 1.92548 A41 1.91750 -0.00017 0.00000 -0.01958 -0.02024 1.89727 A42 1.85603 0.00011 0.00000 0.01792 0.01780 1.87383 A43 1.90203 0.00068 0.00000 0.00475 0.00358 1.90562 A44 2.34687 0.00085 0.00000 0.01073 0.01115 2.35802 A45 2.03419 -0.00153 0.00000 -0.01580 -0.01535 2.01884 A46 1.88557 -0.00012 0.00000 -0.00081 -0.00113 1.88444 A47 1.89832 0.00113 0.00000 0.00392 0.00379 1.90211 A48 2.35011 0.00056 0.00000 0.01427 0.01431 2.36442 A49 2.03469 -0.00168 0.00000 -0.01825 -0.01818 2.01651 D1 1.07069 -0.00091 0.00000 -0.11081 -0.11021 0.96048 D2 -3.07665 -0.00132 0.00000 -0.13486 -0.13497 3.07157 D3 -1.05915 -0.00017 0.00000 -0.10834 -0.10826 -1.16741 D4 -0.87729 -0.00016 0.00000 -0.09983 -0.09875 -0.97604 D5 1.25856 -0.00056 0.00000 -0.12388 -0.12352 1.13504 D6 -3.00713 0.00059 0.00000 -0.09735 -0.09681 -3.10393 D7 -2.99609 0.00009 0.00000 -0.09867 -0.09806 -3.09414 D8 -0.86024 -0.00031 0.00000 -0.12272 -0.12282 -0.98306 D9 1.15726 0.00084 0.00000 -0.09619 -0.09611 1.06115 D10 -0.06497 -0.00113 0.00000 0.10509 0.10682 0.04185 D11 -1.88732 -0.00097 0.00000 0.07118 0.07181 -1.81551 D12 1.73647 -0.00095 0.00000 0.12134 0.12169 1.85816 D13 1.81125 -0.00014 0.00000 0.09278 0.09399 1.90524 D14 -0.01110 0.00002 0.00000 0.05888 0.05898 0.04788 D15 -2.67050 0.00004 0.00000 0.10903 0.10886 -2.56163 D16 -1.83263 -0.00039 0.00000 0.11253 0.11389 -1.71875 D17 2.62820 -0.00023 0.00000 0.07862 0.07888 2.70708 D18 -0.03120 -0.00020 0.00000 0.12878 0.12876 0.09757 D19 1.93437 0.00093 0.00000 -0.06477 -0.06619 1.86818 D20 -1.22262 0.00089 0.00000 -0.09323 -0.09449 -1.31711 D21 0.00085 -0.00010 0.00000 -0.07017 -0.06995 -0.06910 D22 3.12704 -0.00013 0.00000 -0.09863 -0.09825 3.02879 D23 -2.66665 -0.00034 0.00000 -0.09283 -0.09268 -2.75932 D24 0.45955 -0.00037 0.00000 -0.12129 -0.12098 0.33857 D25 -0.94267 -0.00039 0.00000 -0.10788 -0.10714 -1.04981 D26 0.99499 -0.00074 0.00000 -0.09198 -0.09164 0.90334 D27 3.09524 0.00008 0.00000 -0.10800 -0.10753 2.98770 D28 -3.05599 -0.00049 0.00000 -0.13469 -0.13375 3.09345 D29 -1.11833 -0.00083 0.00000 -0.11879 -0.11825 -1.23658 D30 0.98192 -0.00002 0.00000 -0.13481 -0.13414 0.84778 D31 1.16277 -0.00071 0.00000 -0.13363 -0.13346 1.02931 D32 3.10043 -0.00106 0.00000 -0.11773 -0.11796 2.98247 D33 -1.08251 -0.00024 0.00000 -0.13374 -0.13385 -1.21636 D34 -1.83081 -0.00030 0.00000 0.00904 0.00833 -1.82248 D35 1.14001 -0.00034 0.00000 -0.02201 -0.02239 1.11762 D36 -0.02869 0.00027 0.00000 0.03651 0.03726 0.00857 D37 2.94213 0.00023 0.00000 0.00546 0.00654 2.94868 D38 2.70304 0.00048 0.00000 -0.01184 -0.01126 2.69177 D39 -0.60933 0.00044 0.00000 -0.04289 -0.04198 -0.65131 D40 -1.10785 0.00014 0.00000 0.06240 0.06460 -1.04324 D41 3.07500 -0.00002 0.00000 0.03228 0.03341 3.10841 D42 1.05388 0.00011 0.00000 0.02995 0.03084 1.08472 D43 0.65753 0.00026 0.00000 0.04746 0.04816 0.70569 D44 -1.44280 0.00011 0.00000 0.01734 0.01696 -1.42584 D45 2.81926 0.00023 0.00000 0.01501 0.01440 2.83366 D46 -2.88441 0.00036 0.00000 0.00939 0.01135 -2.87305 D47 1.29844 0.00021 0.00000 -0.02073 -0.01984 1.27860 D48 -0.72268 0.00033 0.00000 -0.02306 -0.02241 -0.74509 D49 -1.16354 0.00085 0.00000 -0.03249 -0.03195 -1.19549 D50 1.81648 0.00025 0.00000 0.00832 0.00927 1.82575 D51 -2.96244 0.00087 0.00000 -0.04345 -0.04457 -3.00701 D52 0.01758 0.00027 0.00000 -0.00264 -0.00335 0.01423 D53 0.56209 0.00069 0.00000 -0.09163 -0.09228 0.46981 D54 -2.74108 0.00010 0.00000 -0.05082 -0.05106 -2.79214 D55 -2.88351 -0.00088 0.00000 0.07302 0.07232 -2.81118 D56 -0.87058 -0.00078 0.00000 0.06612 0.06569 -0.80488 D57 1.29183 -0.00135 0.00000 0.03278 0.03107 1.32290 D58 1.64396 0.00050 0.00000 0.13812 0.13815 1.78210 D59 -2.62630 0.00061 0.00000 0.13123 0.13152 -2.49478 D60 -0.46389 0.00003 0.00000 0.09788 0.09689 -0.36700 D61 -1.13619 0.00054 0.00000 0.10245 0.10189 -1.03430 D62 0.87674 0.00065 0.00000 0.09555 0.09526 0.97200 D63 3.03915 0.00008 0.00000 0.06221 0.06064 3.09979 D64 0.01786 0.00009 0.00000 -0.02917 -0.02973 -0.01187 D65 -3.11081 0.00007 0.00000 -0.02212 -0.02292 -3.13373 D66 -1.94224 -0.00010 0.00000 -0.05508 -0.05346 -1.99571 D67 1.21227 -0.00012 0.00000 -0.04802 -0.04665 1.16563 D68 2.71453 -0.00036 0.00000 -0.07173 -0.07136 2.64317 D69 -0.41414 -0.00038 0.00000 -0.06468 -0.06454 -0.47868 D70 -0.01594 0.00001 0.00000 0.07817 0.07841 0.06247 D71 -2.99590 0.00051 0.00000 0.03711 0.03700 -2.95890 D72 2.95568 -0.00008 0.00000 0.04670 0.04714 3.00282 D73 -0.02428 0.00042 0.00000 0.00563 0.00573 -0.01855 D74 -0.12901 0.00059 0.00000 -0.06172 -0.06183 -0.19084 D75 1.95317 0.00060 0.00000 -0.04670 -0.04604 1.90714 D76 -2.30122 0.00066 0.00000 -0.02514 -0.02449 -2.32571 D77 -2.22629 0.00026 0.00000 -0.08772 -0.08839 -2.31468 D78 -0.14411 0.00027 0.00000 -0.07270 -0.07260 -0.21671 D79 1.88468 0.00033 0.00000 -0.05114 -0.05106 1.83363 D80 2.02763 0.00036 0.00000 -0.07400 -0.07458 1.95305 D81 -2.17337 0.00036 0.00000 -0.05898 -0.05879 -2.23215 D82 -0.14458 0.00042 0.00000 -0.03743 -0.03724 -0.18182 D83 0.01040 0.00015 0.00000 0.05163 0.05149 0.06189 D84 -3.11891 0.00015 0.00000 0.07411 0.07342 -3.04549 D85 -0.01728 -0.00015 0.00000 -0.01498 -0.01437 -0.03165 D86 3.11404 -0.00012 0.00000 -0.02035 -0.01943 3.09460 Item Value Threshold Converged? Maximum Force 0.008779 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.382579 0.001800 NO RMS Displacement 0.077739 0.001200 NO Predicted change in Energy=-2.683607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702647 0.298299 0.209434 2 6 0 0.953166 -0.421648 -0.797352 3 6 0 -0.060342 1.575913 0.782228 4 6 0 -1.164255 -0.694884 -0.636415 5 6 0 0.881083 0.851493 -1.332772 6 1 0 1.068953 1.022882 -2.404570 7 6 0 0.326006 1.862513 -0.534040 8 1 0 0.091119 2.842343 -0.974956 9 1 0 -0.611166 2.334132 1.363072 10 1 0 1.207373 -1.286134 -1.430219 11 6 0 0.588426 0.484460 1.567029 12 1 0 1.319809 0.951493 2.283491 13 1 0 -0.169424 -0.037849 2.211355 14 6 0 1.280486 -0.554614 0.681471 15 1 0 2.397053 -0.467782 0.777446 16 1 0 0.992706 -1.578681 1.036537 17 6 0 -2.475897 1.221188 -0.661215 18 8 0 -2.318478 0.830507 -2.004704 19 6 0 -1.550161 -0.343554 -2.026996 20 8 0 -3.212438 2.173079 -0.471133 21 8 0 -1.371504 -0.833917 -3.128794 22 1 0 -0.994946 -1.745220 -0.379176 23 1 0 -1.948418 0.183539 1.266279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.930066 0.000000 3 C 2.158138 2.740898 0.000000 4 C 1.411290 2.141035 2.896152 0.000000 5 C 3.059426 1.383025 2.425755 2.656992 0.000000 6 H 3.878118 2.164075 3.425905 3.326305 1.101553 7 C 2.667387 2.383287 1.401415 2.961696 1.402942 8 H 3.330545 3.380578 2.171285 3.768627 2.171534 9 H 2.582020 3.835217 1.102581 3.671348 3.419445 10 H 3.696905 1.101126 3.833189 2.569887 2.164581 11 C 2.669595 2.558196 1.492676 3.052525 2.937551 12 H 3.723388 3.392865 2.132723 4.172168 3.644151 13 H 2.543907 3.234166 2.158364 3.087261 3.802017 14 C 3.138370 1.520439 2.519349 2.780874 2.488741 15 H 4.209164 2.137037 3.196170 3.838424 2.914047 16 H 3.387047 2.168741 3.335423 2.869206 3.395855 17 C 1.485822 3.804723 2.836241 2.322144 3.443397 18 O 2.359004 3.705300 3.663577 2.351864 3.269423 19 C 2.331704 2.790120 3.714250 1.485285 2.796611 20 O 2.501487 4.918464 3.444304 3.528114 4.387018 21 O 3.540528 3.318084 4.777292 2.504843 3.337732 22 H 2.241266 2.392041 3.640367 1.094551 3.342417 23 H 1.091098 3.611650 2.395380 2.237585 3.899655 6 7 8 9 10 6 H 0.000000 7 C 2.180787 0.000000 8 H 2.512050 1.099839 0.000000 9 H 4.328661 2.167891 2.493563 0.000000 10 H 2.509995 3.390269 4.300885 4.920964 0.000000 11 C 4.036632 2.526338 3.502658 2.214025 3.535760 12 H 4.695310 3.123473 3.962634 2.547062 4.337195 13 H 4.895456 3.375504 4.303018 2.557541 4.088379 14 C 3.472302 2.868972 3.962027 3.519628 2.236001 15 H 3.756482 3.382234 4.398315 4.152477 2.637959 16 H 4.314529 3.840966 4.940083 4.241361 2.493301 17 C 3.955322 2.877174 3.052236 2.968771 4.521561 18 O 3.416370 3.197059 3.303637 4.064200 4.152328 19 C 2.978164 3.258167 3.735040 4.420891 2.974658 20 O 4.836469 3.552604 3.408113 3.186983 5.693920 21 O 3.150878 4.109140 4.504794 5.549010 3.120940 22 H 4.003035 3.845080 4.751865 4.452396 2.483075 23 H 4.825365 3.351583 4.031387 2.534297 4.403414 11 12 13 14 15 11 C 0.000000 12 H 1.125325 0.000000 13 H 1.123521 1.789362 0.000000 14 C 1.530633 2.199175 2.170215 0.000000 15 H 2.191196 2.333016 2.971151 1.124043 0.000000 16 H 2.168275 2.839661 2.259404 1.121430 1.809259 17 C 3.859781 4.811591 3.893155 4.366542 5.354251 18 O 4.618129 5.624979 4.811199 4.699642 5.626913 19 C 4.263353 5.337992 4.468054 3.923378 4.843638 20 O 4.631641 5.442562 4.619944 5.381001 6.324515 21 O 5.256444 6.302673 5.531358 4.650718 5.440110 22 H 3.356524 4.440737 3.210522 2.778508 3.804640 23 H 2.572272 3.507960 2.026575 3.363435 4.421120 16 17 18 19 20 16 H 0.000000 17 C 4.769993 0.000000 18 O 5.100713 1.407969 0.000000 19 C 4.168566 2.273931 1.403292 0.000000 20 O 5.833696 1.218491 2.225647 3.393717 0.000000 21 O 4.847076 3.395893 2.220506 1.219153 4.415227 22 H 2.445964 3.327512 3.320911 2.233437 4.503198 23 H 3.436337 2.251706 3.354824 3.358883 2.928244 21 22 23 21 O 0.000000 22 H 2.921074 0.000000 23 H 4.548045 2.708642 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 -0.288262 -0.772269 -0.979503 2 6 0 1.361921 1.349606 0.186615 3 6 0 1.234503 -1.377954 0.424737 4 6 0 -0.231802 0.636012 -1.052282 5 6 0 0.857681 0.826797 1.363548 6 1 0 0.374200 1.479341 2.107760 7 6 0 0.758639 -0.568933 1.465411 8 1 0 0.208565 -1.019510 2.304483 9 1 0 1.040734 -2.463095 0.449379 10 1 0 1.296835 2.428257 -0.024932 11 6 0 2.330064 -0.922283 -0.480907 12 1 0 3.284912 -1.424080 -0.160244 13 1 0 2.143376 -1.277404 -1.530352 14 6 0 2.493143 0.599535 -0.498560 15 1 0 3.443875 0.896331 0.022489 16 1 0 2.574998 0.940136 -1.563875 17 6 0 -1.515934 -1.106952 -0.212380 18 8 0 -2.119849 0.083097 0.236449 19 6 0 -1.383266 1.162227 -0.275559 20 8 0 -2.106147 -2.135970 0.065988 21 8 0 -1.820023 2.269302 -0.011055 22 1 0 0.166970 1.228113 -1.882005 23 1 0 0.133569 -1.474233 -1.700474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669372 0.8639318 0.6528252 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3560678656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999266 0.035566 0.003686 0.013749 Ang= 4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476971321168E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9990 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 0.000807116 -0.001007373 -0.002860931 2 6 0.006755443 -0.008865824 0.026930750 3 6 -0.000532722 -0.003957351 -0.012089506 4 6 0.003743671 -0.007401120 0.002818075 5 6 -0.009221970 0.015366862 0.000094280 6 1 -0.000408204 0.001132809 0.000551373 7 6 0.008377038 -0.000809807 0.008046667 8 1 -0.000190496 0.000470112 -0.000212336 9 1 0.000003045 -0.000608999 -0.000172184 10 1 -0.000591418 -0.000375838 0.000754757 11 6 0.005335835 -0.001088364 -0.007149228 12 1 0.002055616 -0.001040219 -0.002778273 13 1 0.000256887 0.001065770 0.001176444 14 6 -0.008960316 0.001494336 -0.012471423 15 1 -0.001109009 0.000870748 0.000469338 16 1 0.000823254 -0.000268735 -0.000888747 17 6 -0.000226551 -0.000381443 -0.000183505 18 8 -0.003368612 0.003496855 -0.001116886 19 6 -0.002109405 -0.000174405 -0.001379087 20 8 -0.001882292 0.005429747 0.002235938 21 8 0.002335255 -0.003745961 -0.004003230 22 1 0.001228430 0.001039921 0.002135901 23 1 -0.003120594 -0.000641721 0.000091812 ------------------------------------------------------------------- Cartesian Forces: Max 0.026930750 RMS 0.005409260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019372492 RMS 0.002750382 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08706 0.00124 0.00274 0.00743 0.00967 Eigenvalues --- 0.01037 0.01469 0.01564 0.01807 0.02114 Eigenvalues --- 0.02391 0.02742 0.02863 0.03164 0.03171 Eigenvalues --- 0.03372 0.03451 0.03732 0.03807 0.03904 Eigenvalues --- 0.04083 0.04307 0.04473 0.04701 0.05417 Eigenvalues --- 0.05889 0.06225 0.06517 0.06788 0.07222 Eigenvalues --- 0.08024 0.09395 0.09953 0.10211 0.10437 Eigenvalues --- 0.12019 0.12856 0.15513 0.16779 0.22433 Eigenvalues --- 0.23263 0.27806 0.29870 0.31096 0.32707 Eigenvalues --- 0.38759 0.38795 0.39875 0.40084 0.40112 Eigenvalues --- 0.40527 0.40555 0.40869 0.41049 0.41637 Eigenvalues --- 0.44394 0.44932 0.46283 0.59910 0.75850 Eigenvalues --- 0.84173 0.94747 0.96712 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62097 0.56635 0.19569 -0.13847 0.12099 D54 D12 D69 A23 R9 1 -0.11716 -0.11669 0.11585 -0.11451 -0.10911 RFO step: Lambda0=4.765337479D-07 Lambda=-5.59758090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03319566 RMS(Int)= 0.00059029 Iteration 2 RMS(Cart)= 0.00069322 RMS(Int)= 0.00019548 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00019548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07829 0.00276 0.00000 0.04467 0.04447 4.12276 R2 2.66695 -0.00019 0.00000 -0.00184 -0.00208 2.66487 R3 2.80780 0.00286 0.00000 0.00380 0.00372 2.81151 R4 2.06188 0.00086 0.00000 0.00252 0.00252 2.06440 R5 4.04597 -0.00024 0.00000 -0.00678 -0.00663 4.03934 R6 2.61354 0.01225 0.00000 0.01786 0.01792 2.63146 R7 2.08083 -0.00028 0.00000 0.00223 0.00223 2.08305 R8 2.87321 -0.01937 0.00000 -0.06475 -0.06446 2.80875 R9 2.64829 -0.01078 0.00000 -0.01192 -0.01207 2.63622 R10 2.08358 -0.00051 0.00000 -0.00014 -0.00014 2.08344 R11 2.82075 -0.00164 0.00000 0.00008 -0.00005 2.82069 R12 2.80678 0.00518 0.00000 0.01478 0.01478 2.82156 R13 2.06840 -0.00031 0.00000 -0.00215 -0.00215 2.06626 R14 2.08163 -0.00043 0.00000 -0.00178 -0.00178 2.07985 R15 2.65118 -0.00935 0.00000 -0.01821 -0.01831 2.63287 R16 2.07839 0.00054 0.00000 0.00176 0.00176 2.08015 R17 2.12656 -0.00086 0.00000 -0.00006 -0.00006 2.12650 R18 2.12315 0.00001 0.00000 -0.00050 -0.00050 2.12264 R19 2.89248 -0.00817 0.00000 -0.01624 -0.01604 2.87644 R20 2.12413 -0.00099 0.00000 0.00345 0.00345 2.12758 R21 2.11919 -0.00025 0.00000 0.00112 0.00112 2.12032 R22 2.66068 0.00294 0.00000 0.00342 0.00350 2.66418 R23 2.30261 0.00573 0.00000 0.00486 0.00486 2.30747 R24 2.65184 0.00687 0.00000 0.01057 0.01071 2.66255 R25 2.30387 0.00547 0.00000 0.00380 0.00380 2.30766 A1 1.86020 -0.00172 0.00000 0.00205 0.00183 1.86203 A2 1.75569 -0.00127 0.00000 -0.00874 -0.00871 1.74698 A3 1.54739 0.00213 0.00000 0.00601 0.00612 1.55351 A4 1.85923 0.00336 0.00000 0.01321 0.01314 1.87238 A5 2.20488 -0.00174 0.00000 0.00187 0.00188 2.20677 A6 2.11260 -0.00149 0.00000 -0.01630 -0.01623 2.09637 A7 1.66597 -0.00074 0.00000 0.01227 0.01233 1.67831 A8 1.74297 -0.00183 0.00000 -0.03586 -0.03597 1.70700 A9 1.69979 0.00282 0.00000 0.00393 0.00349 1.70328 A10 2.10859 0.00133 0.00000 -0.00695 -0.00698 2.10161 A11 2.05812 -0.00023 0.00000 0.02233 0.02207 2.08019 A12 2.02713 -0.00117 0.00000 -0.00622 -0.00621 2.02091 A13 1.65246 0.00381 0.00000 0.02029 0.02061 1.67307 A14 1.73833 -0.00057 0.00000 -0.00026 -0.00025 1.73809 A15 1.60823 -0.00134 0.00000 0.01252 0.01243 1.62065 A16 2.08505 -0.00157 0.00000 -0.00655 -0.00664 2.07841 A17 2.12180 -0.00018 0.00000 -0.01402 -0.01474 2.10705 A18 2.02973 0.00110 0.00000 0.00972 0.00987 2.03959 A19 1.90977 -0.00177 0.00000 -0.01713 -0.01722 1.89255 A20 1.87082 -0.00133 0.00000 -0.00994 -0.01006 1.86076 A21 2.20616 0.00043 0.00000 -0.00680 -0.00677 2.19938 A22 1.72783 0.00265 0.00000 0.01605 0.01619 1.74402 A23 1.55795 -0.00039 0.00000 -0.00129 -0.00164 1.55631 A24 2.07969 0.00088 0.00000 0.02050 0.02056 2.10024 A25 2.10716 0.00150 0.00000 0.00257 0.00255 2.10971 A26 2.05285 -0.00005 0.00000 0.00471 0.00438 2.05723 A27 2.10517 -0.00117 0.00000 -0.00266 -0.00259 2.10258 A28 2.09028 -0.00151 0.00000 -0.01837 -0.01903 2.07125 A29 2.09422 0.00060 0.00000 0.00607 0.00609 2.10031 A30 2.09240 0.00084 0.00000 0.00836 0.00838 2.10078 A31 1.88994 -0.00016 0.00000 -0.00061 -0.00035 1.88959 A32 1.92653 -0.00056 0.00000 -0.00755 -0.00744 1.91908 A33 1.97003 0.00215 0.00000 0.01107 0.01024 1.98026 A34 1.84026 0.00074 0.00000 0.00947 0.00943 1.84969 A35 1.93502 -0.00173 0.00000 -0.02530 -0.02490 1.91013 A36 1.89778 -0.00055 0.00000 0.01249 0.01264 1.91042 A37 1.98889 -0.00053 0.00000 -0.00874 -0.00931 1.97958 A38 1.86517 0.00078 0.00000 0.00617 0.00604 1.87121 A39 1.90982 -0.00057 0.00000 0.01220 0.01227 1.92209 A40 1.92548 -0.00160 0.00000 -0.02282 -0.02254 1.90294 A41 1.89727 0.00198 0.00000 0.02219 0.02220 1.91947 A42 1.87383 -0.00008 0.00000 -0.00956 -0.00952 1.86432 A43 1.90562 -0.00125 0.00000 -0.00311 -0.00345 1.90217 A44 2.35802 -0.00105 0.00000 -0.00651 -0.00641 2.35161 A45 2.01884 0.00231 0.00000 0.01026 0.01035 2.02920 A46 1.88444 -0.00024 0.00000 -0.00093 -0.00104 1.88339 A47 1.90211 -0.00047 0.00000 0.00355 0.00339 1.90549 A48 2.36442 -0.00247 0.00000 -0.01632 -0.01626 2.34816 A49 2.01651 0.00295 0.00000 0.01292 0.01298 2.02949 D1 0.96048 0.00283 0.00000 0.02640 0.02631 0.98679 D2 3.07157 0.00204 0.00000 0.02457 0.02458 3.09614 D3 -1.16741 0.00281 0.00000 0.03710 0.03729 -1.13012 D4 -0.97604 0.00021 0.00000 0.01477 0.01483 -0.96122 D5 1.13504 -0.00058 0.00000 0.01295 0.01310 1.14814 D6 -3.10393 0.00019 0.00000 0.02548 0.02581 -3.07812 D7 -3.09414 0.00141 0.00000 0.03094 0.03090 -3.06324 D8 -0.98306 0.00061 0.00000 0.02912 0.02917 -0.95389 D9 1.06115 0.00138 0.00000 0.04165 0.04189 1.10304 D10 0.04185 0.00174 0.00000 -0.02199 -0.02175 0.02011 D11 -1.81551 0.00008 0.00000 -0.02847 -0.02843 -1.84394 D12 1.85816 -0.00006 0.00000 -0.04200 -0.04191 1.81625 D13 1.90524 0.00099 0.00000 -0.02565 -0.02547 1.87977 D14 0.04788 -0.00068 0.00000 -0.03212 -0.03215 0.01573 D15 -2.56163 -0.00082 0.00000 -0.04566 -0.04563 -2.60726 D16 -1.71875 0.00109 0.00000 -0.03239 -0.03216 -1.75091 D17 2.70708 -0.00057 0.00000 -0.03887 -0.03884 2.66824 D18 0.09757 -0.00071 0.00000 -0.05240 -0.05232 0.04524 D19 1.86818 -0.00044 0.00000 0.04160 0.04144 1.90962 D20 -1.31711 -0.00021 0.00000 0.06161 0.06140 -1.25571 D21 -0.06910 0.00087 0.00000 0.03863 0.03878 -0.03032 D22 3.02879 0.00110 0.00000 0.05863 0.05874 3.08754 D23 -2.75932 0.00095 0.00000 0.03945 0.03961 -2.71972 D24 0.33857 0.00118 0.00000 0.05946 0.05957 0.39814 D25 -1.04981 0.00125 0.00000 0.01855 0.01873 -1.03109 D26 0.90334 0.00041 0.00000 0.00933 0.00924 0.91259 D27 2.98770 0.00143 0.00000 0.03111 0.03115 3.01886 D28 3.09345 0.00048 0.00000 0.03055 0.03075 3.12420 D29 -1.23658 -0.00037 0.00000 0.02132 0.02127 -1.21531 D30 0.84778 0.00065 0.00000 0.04310 0.04318 0.89096 D31 1.02931 0.00138 0.00000 0.04462 0.04465 1.07396 D32 2.98247 0.00054 0.00000 0.03539 0.03517 3.01764 D33 -1.21636 0.00156 0.00000 0.05717 0.05708 -1.15928 D34 -1.82248 0.00163 0.00000 0.02102 0.02118 -1.80131 D35 1.11762 0.00300 0.00000 0.04624 0.04667 1.16429 D36 0.00857 -0.00068 0.00000 -0.01565 -0.01550 -0.00693 D37 2.94868 0.00069 0.00000 0.00957 0.00999 2.95867 D38 2.69177 -0.00115 0.00000 0.00509 0.00521 2.69698 D39 -0.65131 0.00021 0.00000 0.03031 0.03070 -0.62061 D40 -1.04324 -0.00221 0.00000 -0.06063 -0.06054 -1.10378 D41 3.10841 -0.00040 0.00000 -0.03058 -0.03058 3.07783 D42 1.08472 -0.00043 0.00000 -0.02888 -0.02897 1.05575 D43 0.70569 -0.00153 0.00000 -0.03918 -0.03892 0.66677 D44 -1.42584 0.00028 0.00000 -0.00914 -0.00896 -1.43480 D45 2.83366 0.00025 0.00000 -0.00743 -0.00735 2.82630 D46 -2.87305 -0.00134 0.00000 -0.02005 -0.01979 -2.89284 D47 1.27860 0.00047 0.00000 0.00999 0.01017 1.28878 D48 -0.74509 0.00044 0.00000 0.01170 0.01178 -0.73331 D49 -1.19549 0.00039 0.00000 0.04401 0.04393 -1.15157 D50 1.82575 -0.00031 0.00000 0.00697 0.00716 1.83291 D51 -3.00701 -0.00088 0.00000 0.03356 0.03339 -2.97362 D52 0.01423 -0.00158 0.00000 -0.00348 -0.00338 0.01085 D53 0.46981 0.00116 0.00000 0.06953 0.06899 0.53880 D54 -2.79214 0.00047 0.00000 0.03248 0.03222 -2.75992 D55 -2.81118 -0.00020 0.00000 -0.07071 -0.07093 -2.88211 D56 -0.80488 0.00029 0.00000 -0.06380 -0.06387 -0.86875 D57 1.32290 0.00069 0.00000 -0.04542 -0.04574 1.27716 D58 1.78210 -0.00383 0.00000 -0.10088 -0.10095 1.68115 D59 -2.49478 -0.00334 0.00000 -0.09397 -0.09389 -2.58867 D60 -0.36700 -0.00295 0.00000 -0.07559 -0.07577 -0.44277 D61 -1.03430 -0.00137 0.00000 -0.06320 -0.06324 -1.09754 D62 0.97200 -0.00088 0.00000 -0.05629 -0.05618 0.91582 D63 3.09979 -0.00049 0.00000 -0.03791 -0.03806 3.06173 D64 -0.01187 0.00030 0.00000 0.01566 0.01558 0.00371 D65 -3.13373 -0.00041 0.00000 0.00540 0.00538 -3.12835 D66 -1.99571 0.00157 0.00000 0.03089 0.03099 -1.96472 D67 1.16563 0.00085 0.00000 0.02063 0.02078 1.18641 D68 2.64317 0.00033 0.00000 0.01913 0.01904 2.66221 D69 -0.47868 -0.00038 0.00000 0.00887 0.00883 -0.46985 D70 0.06247 -0.00217 0.00000 -0.05769 -0.05754 0.00493 D71 -2.95890 -0.00145 0.00000 -0.02053 -0.02060 -2.97950 D72 3.00282 -0.00048 0.00000 -0.03187 -0.03154 2.97128 D73 -0.01855 0.00024 0.00000 0.00529 0.00540 -0.01315 D74 -0.19084 0.00014 0.00000 0.05446 0.05439 -0.13645 D75 1.90714 -0.00039 0.00000 0.03978 0.03992 1.94706 D76 -2.32571 -0.00023 0.00000 0.02827 0.02830 -2.29741 D77 -2.31468 0.00009 0.00000 0.06591 0.06582 -2.24886 D78 -0.21671 -0.00044 0.00000 0.05123 0.05135 -0.16536 D79 1.83363 -0.00029 0.00000 0.03971 0.03973 1.87336 D80 1.95305 0.00048 0.00000 0.06129 0.06117 2.01422 D81 -2.23215 -0.00005 0.00000 0.04661 0.04670 -2.18546 D82 -0.18182 0.00011 0.00000 0.03510 0.03508 -0.14674 D83 0.06189 -0.00084 0.00000 -0.02956 -0.02940 0.03249 D84 -3.04549 -0.00095 0.00000 -0.04483 -0.04481 -3.09029 D85 -0.03165 0.00030 0.00000 0.00897 0.00895 -0.02270 D86 3.09460 0.00080 0.00000 0.01659 0.01671 3.11132 Item Value Threshold Converged? Maximum Force 0.019372 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.126097 0.001800 NO RMS Displacement 0.033332 0.001200 NO Predicted change in Energy=-3.240707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716365 0.282713 0.188378 2 6 0 0.943684 -0.397991 -0.773336 3 6 0 -0.065810 1.575330 0.792107 4 6 0 -1.165496 -0.717784 -0.638778 5 6 0 0.866410 0.885717 -1.307385 6 1 0 1.049947 1.064161 -2.377814 7 6 0 0.344768 1.895885 -0.502022 8 1 0 0.122560 2.886957 -0.926397 9 1 0 -0.623883 2.324035 1.378213 10 1 0 1.184490 -1.257753 -1.419785 11 6 0 0.606840 0.484527 1.557409 12 1 0 1.386004 0.949394 2.223059 13 1 0 -0.129970 -0.012527 2.244248 14 6 0 1.260020 -0.565020 0.669302 15 1 0 2.378427 -0.491529 0.775818 16 1 0 0.968106 -1.592734 1.012121 17 6 0 -2.470969 1.216540 -0.690289 18 8 0 -2.335402 0.796883 -2.029359 19 6 0 -1.566230 -0.383571 -2.037735 20 8 0 -3.163187 2.204480 -0.501098 21 8 0 -1.381205 -0.900645 -3.128440 22 1 0 -0.973837 -1.755415 -0.352167 23 1 0 -1.992396 0.175907 1.239950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.909315 0.000000 3 C 2.181669 2.713611 0.000000 4 C 1.410190 2.137526 2.918066 0.000000 5 C 3.044938 1.392510 2.398430 2.673367 0.000000 6 H 3.853373 2.173368 3.399206 3.332831 1.100611 7 C 2.706889 2.386247 1.395027 3.021732 1.393255 8 H 3.377344 3.389477 2.170047 3.838745 2.168738 9 H 2.603118 3.807343 1.102509 3.689750 3.391485 10 H 3.657073 1.102304 3.805532 2.534556 2.169855 11 C 2.704119 2.514891 1.492647 3.067566 2.904371 12 H 3.769494 3.315038 2.132412 4.180879 3.569043 13 H 2.613507 3.226008 2.152701 3.143491 3.796540 14 C 3.131902 1.486329 2.520715 2.759989 2.483316 15 H 4.208546 2.113556 3.201010 3.822521 2.919373 16 H 3.376720 2.148457 3.339763 2.836065 3.396052 17 C 1.487788 3.778023 2.847985 2.334206 3.410036 18 O 2.359223 3.709141 3.703741 2.365716 3.283403 19 C 2.328530 2.810441 3.754538 1.493106 2.839408 20 O 2.502371 4.869637 3.414961 3.542506 4.315888 21 O 3.537505 3.347280 4.819896 2.505670 3.399868 22 H 2.235509 2.386812 3.636996 1.093416 3.357757 23 H 1.092431 3.606002 2.422950 2.238764 3.894293 6 7 8 9 10 6 H 0.000000 7 C 2.169708 0.000000 8 H 2.507836 1.100769 0.000000 9 H 4.300782 2.157982 2.487024 0.000000 10 H 2.515393 3.390111 4.306941 4.891647 0.000000 11 C 4.002286 2.510352 3.489339 2.220491 3.497557 12 H 4.614557 3.066934 3.907622 2.577411 4.264085 13 H 4.890288 3.377782 4.303924 2.540372 4.086995 14 C 3.461687 2.875020 3.969409 3.521120 2.202242 15 H 3.759046 3.386502 4.404616 4.159826 2.614050 16 H 4.307835 3.853783 4.953829 4.243764 2.464387 17 C 3.907404 2.902642 3.093935 2.986130 4.473999 18 O 3.413714 3.274733 3.409767 4.107681 4.121013 19 C 3.009312 3.347573 3.844923 4.459580 2.951697 20 O 4.751094 3.521503 3.382720 3.161356 5.633236 21 O 3.214716 4.206855 4.632087 5.593033 3.103195 22 H 4.018576 3.884993 4.804523 4.445064 2.458832 23 H 4.809684 3.384543 4.063975 2.550765 4.384311 11 12 13 14 15 11 C 0.000000 12 H 1.125295 0.000000 13 H 1.123255 1.795528 0.000000 14 C 1.522145 2.173358 2.172044 0.000000 15 H 2.168430 2.270610 2.945808 1.125869 0.000000 16 H 2.177812 2.846652 2.284942 1.122022 1.804854 17 C 3.880837 4.840992 3.949985 4.352323 5.346364 18 O 4.649652 5.652891 4.876760 4.697298 5.634644 19 C 4.289625 5.352275 4.531654 3.917737 4.846448 20 O 4.626964 5.448983 4.653220 5.348339 6.293527 21 O 5.275244 6.302272 5.587496 4.638055 5.435572 22 H 3.341012 4.417764 3.239003 2.729571 3.755987 23 H 2.636675 3.602551 2.124324 3.384202 4.445783 16 17 18 19 20 16 H 0.000000 17 C 4.755781 0.000000 18 O 5.086653 1.409822 0.000000 19 C 4.145667 2.279148 1.408960 0.000000 20 O 5.811734 1.221060 2.236546 3.407277 0.000000 21 O 4.810664 3.408025 2.236084 1.221162 4.440742 22 H 2.378842 3.344883 3.343809 2.252560 4.527274 23 H 3.456092 2.244498 3.345392 3.352291 2.918409 21 22 23 21 O 0.000000 22 H 2.933303 0.000000 23 H 4.540413 2.702278 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 -0.292090 -0.728239 -1.012329 2 6 0 1.330832 1.339034 0.235317 3 6 0 1.279106 -1.371314 0.357882 4 6 0 -0.254323 0.681196 -1.038867 5 6 0 0.844304 0.745919 1.397466 6 1 0 0.343647 1.347177 2.171532 7 6 0 0.816279 -0.645829 1.455863 8 1 0 0.303143 -1.157796 2.284280 9 1 0 1.114427 -2.461034 0.327580 10 1 0 1.214774 2.422861 0.071236 11 6 0 2.363534 -0.828678 -0.512496 12 1 0 3.342568 -1.264558 -0.169291 13 1 0 2.220674 -1.182965 -1.568797 14 6 0 2.451496 0.690820 -0.494822 15 1 0 3.405323 0.997377 0.018811 16 1 0 2.507144 1.083815 -1.544295 17 6 0 -1.495953 -1.123450 -0.232564 18 8 0 -2.143165 0.039395 0.232738 19 6 0 -1.431042 1.154697 -0.251151 20 8 0 -2.023143 -2.186797 0.054406 21 8 0 -1.883509 2.251715 0.037055 22 1 0 0.156823 1.298324 -1.842402 23 1 0 0.117155 -1.402639 -1.768047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611394 0.8596564 0.6511169 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8443706723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.016913 -0.002753 -0.012323 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507457774152E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 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 0.000504562 0.001418846 0.000233199 2 6 0.000549506 -0.003466121 -0.002477394 3 6 -0.000551307 -0.002171933 -0.002618192 4 6 -0.000757002 0.000871855 -0.000849467 5 6 -0.000454169 0.001258107 -0.003419240 6 1 0.000046101 -0.000039265 -0.000160989 7 6 0.000472377 0.003349899 0.004627131 8 1 0.000105257 0.000134936 -0.000087072 9 1 -0.000523627 -0.001675030 0.000864526 10 1 0.000180405 0.000271492 -0.001208928 11 6 -0.000743908 0.001656097 0.000428251 12 1 0.000461536 0.000513263 -0.000946758 13 1 0.000062790 0.000625287 0.000723526 14 6 -0.000854652 -0.000414781 0.003245238 15 1 0.000400262 -0.000526196 0.000272558 16 1 -0.000207230 0.000043964 0.000266494 17 6 0.000041825 -0.000110763 -0.000119588 18 8 0.000096228 -0.001203012 0.000474007 19 6 0.000096222 -0.000777753 -0.000220720 20 8 0.001158400 -0.000449767 -0.000488560 21 8 -0.000287932 0.000701296 0.001113682 22 1 0.000362303 0.000242575 0.000392732 23 1 -0.000157946 -0.000252997 -0.000044436 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627131 RMS 0.001266864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003716544 RMS 0.000649455 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08710 -0.00238 0.00310 0.00728 0.00909 Eigenvalues --- 0.01034 0.01413 0.01562 0.01803 0.02140 Eigenvalues --- 0.02392 0.02814 0.02968 0.03165 0.03213 Eigenvalues --- 0.03368 0.03486 0.03737 0.03804 0.03916 Eigenvalues --- 0.04083 0.04312 0.04598 0.04724 0.05481 Eigenvalues --- 0.05915 0.06270 0.06530 0.06878 0.07235 Eigenvalues --- 0.08048 0.09457 0.10005 0.10179 0.10426 Eigenvalues --- 0.12047 0.13011 0.15557 0.17000 0.22444 Eigenvalues --- 0.23287 0.28410 0.29870 0.31248 0.32710 Eigenvalues --- 0.38785 0.38905 0.39880 0.40088 0.40115 Eigenvalues --- 0.40527 0.40557 0.40871 0.41092 0.41696 Eigenvalues --- 0.44475 0.45098 0.46344 0.59865 0.75784 Eigenvalues --- 0.84202 0.94746 0.96802 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62123 0.56621 0.19474 -0.13797 0.12175 D54 D69 D12 A23 R9 1 -0.11754 0.11690 -0.11605 -0.11463 -0.10867 RFO step: Lambda0=1.326968223D-06 Lambda=-4.18476466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07428162 RMS(Int)= 0.00582979 Iteration 2 RMS(Cart)= 0.00581080 RMS(Int)= 0.00104848 Iteration 3 RMS(Cart)= 0.00003881 RMS(Int)= 0.00104776 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12276 -0.00085 0.00000 -0.06275 -0.06260 4.06015 R2 2.66487 0.00008 0.00000 -0.00679 -0.00792 2.65695 R3 2.81151 -0.00073 0.00000 0.00028 -0.00003 2.81149 R4 2.06440 0.00002 0.00000 0.00083 0.00083 2.06522 R5 4.03934 -0.00010 0.00000 0.07055 0.07008 4.10942 R6 2.63146 0.00313 0.00000 0.00922 0.00912 2.64058 R7 2.08305 0.00054 0.00000 -0.00023 -0.00023 2.08282 R8 2.80875 0.00372 0.00000 0.06625 0.06667 2.87542 R9 2.63622 -0.00106 0.00000 -0.02250 -0.02242 2.61380 R10 2.08344 -0.00041 0.00000 -0.00122 -0.00122 2.08222 R11 2.82069 -0.00158 0.00000 -0.01500 -0.01499 2.80571 R12 2.82156 -0.00125 0.00000 -0.02329 -0.02334 2.79823 R13 2.06626 -0.00006 0.00000 0.00033 0.00033 2.06658 R14 2.07985 0.00016 0.00000 -0.00022 -0.00022 2.07964 R15 2.63287 0.00295 0.00000 0.03951 0.03945 2.67232 R16 2.08015 0.00013 0.00000 -0.00066 -0.00066 2.07950 R17 2.12650 -0.00003 0.00000 0.00355 0.00355 2.13005 R18 2.12264 0.00012 0.00000 -0.00199 -0.00199 2.12066 R19 2.87644 0.00056 0.00000 -0.00137 -0.00079 2.87565 R20 2.12758 0.00039 0.00000 0.00236 0.00236 2.12995 R21 2.12032 0.00010 0.00000 -0.00151 -0.00151 2.11881 R22 2.66418 -0.00036 0.00000 -0.00134 -0.00093 2.66324 R23 2.30747 -0.00110 0.00000 -0.00484 -0.00484 2.30263 R24 2.66255 -0.00115 0.00000 -0.00893 -0.00836 2.65419 R25 2.30766 -0.00134 0.00000 -0.00515 -0.00515 2.30251 A1 1.86203 0.00053 0.00000 0.01883 0.01853 1.88057 A2 1.74698 0.00002 0.00000 -0.00758 -0.00672 1.74026 A3 1.55351 -0.00039 0.00000 -0.00908 -0.00902 1.54449 A4 1.87238 -0.00046 0.00000 -0.01579 -0.01597 1.85641 A5 2.20677 -0.00008 0.00000 -0.01702 -0.01729 2.18948 A6 2.09637 0.00051 0.00000 0.03358 0.03400 2.13037 A7 1.67831 0.00031 0.00000 0.02326 0.02353 1.70184 A8 1.70700 0.00026 0.00000 0.02058 0.02123 1.72823 A9 1.70328 -0.00085 0.00000 -0.08556 -0.08624 1.61704 A10 2.10161 -0.00006 0.00000 -0.00793 -0.00843 2.09318 A11 2.08019 -0.00068 0.00000 0.00225 0.00051 2.08070 A12 2.02091 0.00085 0.00000 0.02240 0.02384 2.04475 A13 1.67307 0.00066 0.00000 0.05233 0.05356 1.72663 A14 1.73809 -0.00015 0.00000 -0.07594 -0.07652 1.66157 A15 1.62065 -0.00017 0.00000 0.04257 0.04112 1.66177 A16 2.07841 -0.00005 0.00000 0.05741 0.05850 2.13692 A17 2.10705 0.00094 0.00000 -0.00433 -0.00807 2.09899 A18 2.03959 -0.00100 0.00000 -0.06137 -0.05907 1.98053 A19 1.89255 0.00006 0.00000 -0.01317 -0.01397 1.87859 A20 1.86076 0.00034 0.00000 0.02084 0.02091 1.88168 A21 2.19938 -0.00017 0.00000 0.00433 0.00331 2.20269 A22 1.74402 -0.00008 0.00000 0.01362 0.01426 1.75828 A23 1.55631 -0.00005 0.00000 -0.03105 -0.03078 1.52553 A24 2.10024 -0.00016 0.00000 -0.00826 -0.00805 2.09220 A25 2.10971 0.00047 0.00000 -0.00531 -0.00470 2.10501 A26 2.05723 -0.00109 0.00000 0.01398 0.01291 2.07014 A27 2.10258 0.00062 0.00000 -0.00818 -0.00761 2.09498 A28 2.07125 0.00032 0.00000 -0.02124 -0.02222 2.04903 A29 2.10031 -0.00006 0.00000 0.02260 0.02265 2.12296 A30 2.10078 -0.00032 0.00000 -0.00596 -0.00539 2.09538 A31 1.88959 -0.00052 0.00000 -0.02242 -0.02121 1.86838 A32 1.91908 -0.00034 0.00000 -0.00638 -0.00449 1.91460 A33 1.98026 0.00065 0.00000 0.00479 -0.00130 1.97896 A34 1.84969 0.00020 0.00000 0.01361 0.01281 1.86250 A35 1.91013 0.00005 0.00000 -0.01994 -0.01805 1.89208 A36 1.91042 -0.00006 0.00000 0.03018 0.03159 1.94201 A37 1.97958 -0.00036 0.00000 0.00734 0.00199 1.98157 A38 1.87121 0.00009 0.00000 -0.01065 -0.00886 1.86234 A39 1.92209 0.00038 0.00000 0.00446 0.00589 1.92798 A40 1.90294 0.00015 0.00000 0.00372 0.00527 1.90821 A41 1.91947 -0.00007 0.00000 0.00355 0.00511 1.92458 A42 1.86432 -0.00018 0.00000 -0.00986 -0.01066 1.85365 A43 1.90217 -0.00005 0.00000 0.00174 0.00047 1.90264 A44 2.35161 0.00033 0.00000 0.00895 0.00935 2.36096 A45 2.02920 -0.00029 0.00000 -0.01006 -0.00966 2.01954 A46 1.88339 0.00026 0.00000 0.00469 0.00424 1.88764 A47 1.90549 -0.00010 0.00000 -0.00915 -0.00988 1.89562 A48 2.34816 0.00025 0.00000 0.01286 0.01322 2.36138 A49 2.02949 -0.00016 0.00000 -0.00375 -0.00339 2.02611 D1 0.98679 0.00056 0.00000 0.01851 0.01965 1.00644 D2 3.09614 0.00064 0.00000 0.07486 0.07486 -3.11219 D3 -1.13012 -0.00045 0.00000 0.01017 0.01115 -1.11896 D4 -0.96122 0.00088 0.00000 0.03285 0.03406 -0.92715 D5 1.14814 0.00096 0.00000 0.08920 0.08927 1.23741 D6 -3.07812 -0.00013 0.00000 0.02451 0.02557 -3.05255 D7 -3.06324 0.00044 0.00000 0.00104 0.00171 -3.06153 D8 -0.95389 0.00052 0.00000 0.05739 0.05692 -0.89697 D9 1.10304 -0.00057 0.00000 -0.00730 -0.00679 1.09625 D10 0.02011 -0.00015 0.00000 -0.02265 -0.02295 -0.00285 D11 -1.84394 -0.00024 0.00000 -0.04177 -0.04234 -1.88627 D12 1.81625 -0.00025 0.00000 -0.07278 -0.07355 1.74270 D13 1.87977 -0.00009 0.00000 -0.02977 -0.02955 1.85022 D14 0.01573 -0.00018 0.00000 -0.04889 -0.04893 -0.03320 D15 -2.60726 -0.00019 0.00000 -0.07991 -0.08015 -2.68741 D16 -1.75091 -0.00003 0.00000 -0.01821 -0.01794 -1.76884 D17 2.66824 -0.00012 0.00000 -0.03733 -0.03732 2.63092 D18 0.04524 -0.00013 0.00000 -0.06834 -0.06853 -0.02329 D19 1.90962 0.00067 0.00000 0.08204 0.08161 1.99124 D20 -1.25571 0.00062 0.00000 0.11680 0.11666 -1.13905 D21 -0.03032 0.00022 0.00000 0.06944 0.06898 0.03867 D22 3.08754 0.00017 0.00000 0.10420 0.10403 -3.09162 D23 -2.71972 0.00034 0.00000 0.07445 0.07431 -2.64540 D24 0.39814 0.00029 0.00000 0.10921 0.10936 0.50750 D25 -1.03109 0.00033 0.00000 0.04641 0.04648 -0.98461 D26 0.91259 0.00069 0.00000 0.07097 0.07099 0.98358 D27 3.01886 0.00052 0.00000 0.05768 0.05785 3.07671 D28 3.12420 0.00027 0.00000 0.04489 0.04440 -3.11458 D29 -1.21531 0.00063 0.00000 0.06945 0.06892 -1.14639 D30 0.89096 0.00046 0.00000 0.05616 0.05578 0.94674 D31 1.07396 -0.00048 0.00000 0.03633 0.03459 1.10856 D32 3.01764 -0.00011 0.00000 0.06089 0.05911 3.07674 D33 -1.15928 -0.00029 0.00000 0.04760 0.04597 -1.11331 D34 -1.80131 -0.00047 0.00000 -0.03096 -0.03158 -1.83289 D35 1.16429 -0.00041 0.00000 -0.02860 -0.02843 1.13586 D36 -0.00693 0.00002 0.00000 0.00606 0.00616 -0.00077 D37 2.95867 0.00007 0.00000 0.00842 0.00931 2.96798 D38 2.69698 0.00050 0.00000 0.05467 0.05504 2.75202 D39 -0.62061 0.00056 0.00000 0.05703 0.05819 -0.56241 D40 -1.10378 0.00001 0.00000 -0.12514 -0.12520 -1.22899 D41 3.07783 -0.00002 0.00000 -0.12701 -0.12694 2.95089 D42 1.05575 -0.00006 0.00000 -0.11171 -0.11243 0.94332 D43 0.66677 -0.00031 0.00000 -0.14838 -0.14828 0.51849 D44 -1.43480 -0.00034 0.00000 -0.15025 -0.15003 -1.58482 D45 2.82630 -0.00038 0.00000 -0.13495 -0.13551 2.69079 D46 -2.89284 -0.00005 0.00000 -0.10912 -0.10844 -3.00128 D47 1.28878 -0.00008 0.00000 -0.11099 -0.11018 1.17860 D48 -0.73331 -0.00012 0.00000 -0.09568 -0.09567 -0.82898 D49 -1.15157 0.00062 0.00000 0.02293 0.02266 -1.12890 D50 1.83291 0.00015 0.00000 -0.01075 -0.01035 1.82256 D51 -2.97362 0.00042 0.00000 0.06613 0.06381 -2.90981 D52 0.01085 -0.00005 0.00000 0.03246 0.03080 0.04165 D53 0.53880 0.00099 0.00000 0.10422 0.10257 0.64136 D54 -2.75992 0.00052 0.00000 0.07054 0.06956 -2.69036 D55 -2.88211 -0.00002 0.00000 -0.14336 -0.14357 -3.02568 D56 -0.86875 -0.00025 0.00000 -0.14308 -0.14241 -1.01116 D57 1.27716 -0.00013 0.00000 -0.10513 -0.10540 1.17175 D58 1.68115 -0.00082 0.00000 -0.22997 -0.23030 1.45085 D59 -2.58867 -0.00105 0.00000 -0.22969 -0.22914 -2.81781 D60 -0.44277 -0.00093 0.00000 -0.19175 -0.19213 -0.63490 D61 -1.09754 -0.00045 0.00000 -0.21671 -0.21804 -1.31557 D62 0.91582 -0.00068 0.00000 -0.21643 -0.21688 0.69894 D63 3.06173 -0.00056 0.00000 -0.17849 -0.17987 2.88186 D64 0.00371 0.00010 0.00000 0.01339 0.01356 0.01727 D65 -3.12835 0.00006 0.00000 0.01861 0.01877 -3.10958 D66 -1.96472 -0.00005 0.00000 0.01577 0.01616 -1.94856 D67 1.18641 -0.00008 0.00000 0.02099 0.02136 1.20778 D68 2.66221 0.00009 0.00000 0.04608 0.04573 2.70794 D69 -0.46985 0.00005 0.00000 0.05130 0.05094 -0.41891 D70 0.00493 -0.00027 0.00000 -0.02392 -0.02423 -0.01930 D71 -2.97950 0.00017 0.00000 0.00711 0.00560 -2.97390 D72 2.97128 -0.00023 0.00000 -0.02129 -0.02081 2.95047 D73 -0.01315 0.00021 0.00000 0.00975 0.00902 -0.00413 D74 -0.13645 0.00017 0.00000 0.19192 0.19148 0.05503 D75 1.94706 0.00016 0.00000 0.18573 0.18519 2.13225 D76 -2.29741 -0.00001 0.00000 0.17802 0.17831 -2.11910 D77 -2.24886 0.00037 0.00000 0.23175 0.23175 -2.01712 D78 -0.16536 0.00035 0.00000 0.22556 0.22546 0.06010 D79 1.87336 0.00019 0.00000 0.21785 0.21857 2.09193 D80 2.01422 0.00013 0.00000 0.20966 0.20891 2.22313 D81 -2.18546 0.00012 0.00000 0.20347 0.20262 -1.98284 D82 -0.14674 -0.00005 0.00000 0.19576 0.19573 0.04899 D83 0.03249 -0.00014 0.00000 -0.06026 -0.06062 -0.02812 D84 -3.09029 -0.00012 0.00000 -0.08805 -0.08825 3.10464 D85 -0.02270 0.00004 0.00000 0.02990 0.03004 0.00734 D86 3.11132 0.00006 0.00000 0.02586 0.02607 3.13739 Item Value Threshold Converged? Maximum Force 0.003717 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.352666 0.001800 NO RMS Displacement 0.076954 0.001200 NO Predicted change in Energy=-4.191601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707159 0.272207 0.181856 2 6 0 0.970499 -0.363612 -0.810225 3 6 0 -0.097360 1.558060 0.791247 4 6 0 -1.166930 -0.728383 -0.645069 5 6 0 0.895523 0.944877 -1.294764 6 1 0 1.098542 1.162565 -2.354240 7 6 0 0.351605 1.946718 -0.457961 8 1 0 0.134415 2.946083 -0.864194 9 1 0 -0.722988 2.208697 1.423196 10 1 0 1.234355 -1.188296 -1.492192 11 6 0 0.628667 0.512392 1.555343 12 1 0 1.484316 1.022568 2.082705 13 1 0 -0.039849 0.094861 2.354152 14 6 0 1.196140 -0.593080 0.676960 15 1 0 2.311121 -0.655643 0.829609 16 1 0 0.781483 -1.587435 0.987542 17 6 0 -2.446054 1.202453 -0.713772 18 8 0 -2.377812 0.718357 -2.035588 19 6 0 -1.602069 -0.452513 -2.033303 20 8 0 -3.058523 2.245082 -0.563620 21 8 0 -1.452336 -0.998141 -3.112404 22 1 0 -0.918989 -1.750306 -0.344847 23 1 0 -1.970095 0.150050 1.235566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925464 0.000000 3 C 2.148540 2.719900 0.000000 4 C 1.405999 2.174611 2.904273 0.000000 5 C 3.067058 1.397335 2.390241 2.734156 0.000000 6 H 3.885418 2.174763 3.388316 3.410177 1.100497 7 C 2.729810 2.417591 1.383165 3.081740 1.414133 8 H 3.411045 3.414094 2.172743 3.904256 2.183919 9 H 2.501902 3.804320 1.101862 3.619565 3.406484 10 H 3.686191 1.102181 3.811827 2.587528 2.168919 11 C 2.720338 2.545613 1.484715 3.099275 2.895059 12 H 3.789694 3.248776 2.110998 4.187563 3.429287 13 H 2.744129 3.353250 2.141712 3.308077 3.861611 14 C 3.069690 1.521607 2.512690 2.711119 2.518607 15 H 4.174574 2.138131 3.271503 3.778466 3.013062 16 H 3.209476 2.182987 3.271855 2.683226 3.410943 17 C 1.487774 3.759614 2.812099 2.317112 3.401476 18 O 2.359213 3.726038 3.727809 2.343680 3.363755 19 C 2.333065 2.849899 3.779501 1.480758 2.955689 20 O 2.504826 4.806154 3.328085 3.525089 4.226060 21 O 3.539897 3.401880 4.858869 2.498393 3.548460 22 H 2.233649 2.389490 3.593198 1.093588 3.385086 23 H 1.092869 3.618867 2.384753 2.225648 3.904624 6 7 8 9 10 6 H 0.000000 7 C 2.183732 0.000000 8 H 2.516091 1.100422 0.000000 9 H 4.322197 2.182232 2.551673 0.000000 10 H 2.507612 3.417191 4.324042 4.885718 0.000000 11 C 3.991033 2.487458 3.467175 2.172990 3.542128 12 H 4.455883 2.931223 3.769132 2.591148 4.210735 13 H 4.960331 3.389777 4.303207 2.408664 4.250229 14 C 3.504281 2.907208 4.003511 3.477051 2.249658 15 H 3.861751 3.502830 4.536458 4.214571 2.614174 16 H 4.339416 3.842461 4.939677 4.106562 2.552153 17 C 3.906007 2.906247 3.117963 2.923717 4.457244 18 O 3.519076 3.383415 3.556151 4.113727 4.120479 19 C 3.163033 3.472010 3.991572 4.449967 2.979845 20 O 4.653961 3.424786 3.282773 3.066510 5.574866 21 O 3.427891 4.355739 4.809275 5.602449 3.143176 22 H 4.073439 3.910907 4.841018 4.340289 2.503826 23 H 4.829951 3.389150 4.081146 2.414231 4.415918 11 12 13 14 15 11 C 0.000000 12 H 1.127176 0.000000 13 H 1.122203 1.804827 0.000000 14 C 1.521727 2.160899 2.194062 0.000000 15 H 2.172936 2.251721 2.900784 1.127119 0.000000 16 H 2.180602 2.916414 2.317829 1.121224 1.798047 17 C 3.883166 4.827054 4.053239 4.292279 5.335285 18 O 4.687870 5.654106 5.012449 4.674497 5.664214 19 C 4.334236 5.351930 4.689340 3.898110 4.852894 20 O 4.592122 5.397681 4.716910 5.262734 6.260062 21 O 5.329179 6.300504 5.750914 4.640882 5.460805 22 H 3.335531 4.399740 3.385576 2.618594 3.607111 23 H 2.643314 3.662224 2.231621 3.299898 4.375243 16 17 18 19 20 16 H 0.000000 17 C 4.592923 0.000000 18 O 4.943393 1.409328 0.000000 19 C 4.011841 2.278680 1.404535 0.000000 20 O 5.642689 1.218499 2.227319 3.399742 0.000000 21 O 4.706036 3.403458 2.227645 1.218438 4.426583 22 H 2.166424 3.344670 3.328824 2.236459 4.537466 23 H 3.263671 2.265835 3.345095 3.344253 2.968317 21 22 23 21 O 0.000000 22 H 2.917120 0.000000 23 H 4.526728 2.685867 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 -0.260621 -0.683205 -1.040299 2 6 0 1.262385 1.391530 0.350482 3 6 0 1.333002 -1.325583 0.249640 4 6 0 -0.305559 0.721474 -0.999152 5 6 0 0.855444 0.669887 1.475727 6 1 0 0.355449 1.176019 2.315327 7 6 0 0.903505 -0.742627 1.428130 8 1 0 0.444503 -1.337128 2.232378 9 1 0 1.204111 -2.399679 0.040344 10 1 0 1.082221 2.477666 0.298985 11 6 0 2.414616 -0.693378 -0.547108 12 1 0 3.393403 -1.020142 -0.093534 13 1 0 2.395297 -1.093228 -1.595481 14 6 0 2.363488 0.827444 -0.535333 15 1 0 3.337907 1.230471 -0.137243 16 1 0 2.265832 1.220935 -1.580690 17 6 0 -1.428864 -1.163175 -0.253972 18 8 0 -2.169594 -0.050748 0.193276 19 6 0 -1.512574 1.113900 -0.236420 20 8 0 -1.858649 -2.253346 0.080022 21 8 0 -2.037503 2.169613 0.071003 22 1 0 0.113323 1.403270 -1.744555 23 1 0 0.184996 -1.279940 -1.840108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541968 0.8542598 0.6508303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2961281067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999488 -0.019607 -0.004470 -0.024892 Ang= -3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491474312808E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 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 0.000623993 -0.002441778 -0.002540089 2 6 0.001500915 0.008940881 0.018659632 3 6 -0.003559121 0.002490670 0.010346396 4 6 0.002950858 -0.007422824 0.004675386 5 6 -0.003951756 0.001228881 0.011145258 6 1 0.000208702 0.000314571 0.000736248 7 6 0.005067890 -0.011636232 -0.016641484 8 1 -0.000114748 -0.000567856 0.000117477 9 1 0.000152625 0.005527052 -0.002572909 10 1 -0.000765900 0.000197168 0.002674541 11 6 0.005071792 -0.004384562 -0.001438545 12 1 -0.000420499 -0.000191474 0.001103602 13 1 0.001170458 -0.002101146 -0.000585349 14 6 0.000581943 0.001205340 -0.019212308 15 1 -0.001359182 0.000549799 -0.000234565 16 1 -0.000519122 0.000508542 -0.001379219 17 6 -0.000545647 -0.000428207 -0.000662821 18 8 -0.002248940 0.004545384 -0.001891189 19 6 -0.000566460 0.002417770 0.000021465 20 8 -0.003044034 0.003419514 0.001958009 21 8 0.001302511 -0.003227132 -0.004650117 22 1 -0.000397996 -0.000208287 0.000572449 23 1 -0.001138283 0.001263928 -0.000201870 ------------------------------------------------------------------- Cartesian Forces: Max 0.019212308 RMS 0.005119756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019857370 RMS 0.002638732 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08595 -0.00082 0.00286 0.00623 0.00888 Eigenvalues --- 0.01041 0.01488 0.01527 0.01816 0.02169 Eigenvalues --- 0.02464 0.02823 0.02976 0.03091 0.03167 Eigenvalues --- 0.03348 0.03561 0.03729 0.03797 0.03840 Eigenvalues --- 0.04103 0.04341 0.04667 0.04757 0.05382 Eigenvalues --- 0.05931 0.06362 0.06611 0.06887 0.07291 Eigenvalues --- 0.08129 0.09497 0.10049 0.10211 0.10373 Eigenvalues --- 0.12112 0.13397 0.15591 0.17442 0.22425 Eigenvalues --- 0.23288 0.29766 0.30036 0.31661 0.32697 Eigenvalues --- 0.38788 0.39169 0.39883 0.40095 0.40126 Eigenvalues --- 0.40529 0.40556 0.40874 0.41158 0.41886 Eigenvalues --- 0.44573 0.45558 0.46515 0.60101 0.75726 Eigenvalues --- 0.84372 0.94741 0.96957 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.62737 0.56284 0.18924 -0.13201 -0.12270 D12 D68 D69 A23 D38 1 -0.11702 0.11600 0.11271 -0.11069 0.10694 RFO step: Lambda0=9.712585063D-07 Lambda=-4.39520842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09048232 RMS(Int)= 0.00336186 Iteration 2 RMS(Cart)= 0.00453209 RMS(Int)= 0.00108145 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00108142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06015 0.00216 0.00000 0.03198 0.03189 4.09205 R2 2.65695 0.00013 0.00000 0.00539 0.00402 2.66097 R3 2.81149 0.00345 0.00000 0.00082 0.00102 2.81250 R4 2.06522 -0.00006 0.00000 -0.00020 -0.00020 2.06503 R5 4.10942 0.00066 0.00000 -0.00335 -0.00389 4.10553 R6 2.64058 -0.00720 0.00000 -0.01138 -0.01090 2.62968 R7 2.08282 -0.00199 0.00000 -0.00045 -0.00045 2.08237 R8 2.87542 -0.01986 0.00000 -0.08460 -0.08477 2.79065 R9 2.61380 0.00447 0.00000 0.02402 0.02433 2.63814 R10 2.08222 0.00170 0.00000 -0.00003 -0.00003 2.08218 R11 2.80571 0.00488 0.00000 0.01380 0.01411 2.81981 R12 2.79823 0.00594 0.00000 0.02473 0.02429 2.82251 R13 2.06658 0.00026 0.00000 -0.00063 -0.00063 2.06596 R14 2.07964 -0.00061 0.00000 0.00038 0.00038 2.08002 R15 2.67232 -0.01424 0.00000 -0.04483 -0.04399 2.62833 R16 2.07950 -0.00054 0.00000 0.00004 0.00004 2.07954 R17 2.13005 0.00011 0.00000 -0.00043 -0.00043 2.12962 R18 2.12066 -0.00033 0.00000 -0.00242 -0.00242 2.11824 R19 2.87565 -0.00149 0.00000 0.00864 0.00879 2.88443 R20 2.12995 -0.00141 0.00000 -0.00167 -0.00167 2.12828 R21 2.11881 -0.00064 0.00000 0.00258 0.00258 2.12138 R22 2.66324 0.00162 0.00000 -0.00341 -0.00287 2.66037 R23 2.30263 0.00470 0.00000 0.00610 0.00610 2.30873 R24 2.65419 0.00552 0.00000 0.01279 0.01294 2.66712 R25 2.30251 0.00572 0.00000 0.00455 0.00455 2.30706 A1 1.88057 -0.00189 0.00000 0.00165 -0.00294 1.87763 A2 1.74026 0.00008 0.00000 -0.05472 -0.05189 1.68837 A3 1.54449 0.00115 0.00000 0.03255 0.03406 1.57854 A4 1.85641 0.00204 0.00000 0.01698 0.01678 1.87319 A5 2.18948 0.00008 0.00000 -0.01656 -0.01628 2.17320 A6 2.13037 -0.00201 0.00000 0.00627 0.00642 2.13679 A7 1.70184 -0.00078 0.00000 -0.02755 -0.02922 1.67262 A8 1.72823 -0.00154 0.00000 -0.00451 -0.00258 1.72565 A9 1.61704 0.00334 0.00000 0.03287 0.03211 1.64915 A10 2.09318 -0.00009 0.00000 -0.00161 -0.00170 2.09147 A11 2.08070 0.00254 0.00000 0.02655 0.02678 2.10747 A12 2.04475 -0.00279 0.00000 -0.02462 -0.02450 2.02025 A13 1.72663 -0.00170 0.00000 0.01483 0.01347 1.74010 A14 1.66157 0.00018 0.00000 -0.00048 0.00149 1.66306 A15 1.66177 0.00165 0.00000 -0.01857 -0.01933 1.64245 A16 2.13692 -0.00009 0.00000 -0.03400 -0.03384 2.10307 A17 2.09899 -0.00424 0.00000 -0.02826 -0.02814 2.07084 A18 1.98053 0.00443 0.00000 0.06452 0.06452 2.04505 A19 1.87859 -0.00083 0.00000 -0.01082 -0.01522 1.86337 A20 1.88168 -0.00162 0.00000 -0.02154 -0.02106 1.86061 A21 2.20269 0.00065 0.00000 0.00942 0.00903 2.21172 A22 1.75828 0.00047 0.00000 0.07438 0.07635 1.83462 A23 1.52553 0.00050 0.00000 -0.03631 -0.03414 1.49139 A24 2.09220 0.00100 0.00000 0.00377 0.00377 2.09596 A25 2.10501 -0.00114 0.00000 0.00252 0.00270 2.10771 A26 2.07014 0.00324 0.00000 -0.00664 -0.00698 2.06316 A27 2.09498 -0.00201 0.00000 0.00545 0.00544 2.10041 A28 2.04903 -0.00064 0.00000 0.01350 0.01271 2.06175 A29 2.12296 0.00019 0.00000 -0.01353 -0.01348 2.10948 A30 2.09538 0.00057 0.00000 0.00651 0.00644 2.10182 A31 1.86838 0.00148 0.00000 0.00232 0.00256 1.87094 A32 1.91460 0.00192 0.00000 0.02373 0.02387 1.93846 A33 1.97896 -0.00296 0.00000 -0.01391 -0.01465 1.96431 A34 1.86250 -0.00064 0.00000 -0.00440 -0.00460 1.85789 A35 1.89208 0.00024 0.00000 0.00776 0.00834 1.90043 A36 1.94201 0.00010 0.00000 -0.01461 -0.01459 1.92742 A37 1.98157 0.00221 0.00000 0.01084 0.00981 1.99138 A38 1.86234 -0.00098 0.00000 0.00549 0.00578 1.86812 A39 1.92798 -0.00116 0.00000 -0.00860 -0.00819 1.91979 A40 1.90821 -0.00086 0.00000 -0.01063 -0.00995 1.89826 A41 1.92458 -0.00005 0.00000 -0.00568 -0.00577 1.91881 A42 1.85365 0.00072 0.00000 0.00881 0.00864 1.86229 A43 1.90264 0.00030 0.00000 0.00038 -0.00020 1.90244 A44 2.36096 -0.00157 0.00000 -0.00530 -0.00554 2.35541 A45 2.01954 0.00127 0.00000 0.00445 0.00405 2.02358 A46 1.88764 -0.00111 0.00000 -0.00519 -0.00577 1.88187 A47 1.89562 0.00040 0.00000 0.00950 0.00837 1.90399 A48 2.36138 -0.00133 0.00000 -0.01071 -0.01016 2.35122 A49 2.02611 0.00094 0.00000 0.00120 0.00179 2.02789 D1 1.00644 -0.00105 0.00000 -0.14878 -0.14907 0.85737 D2 -3.11219 -0.00147 0.00000 -0.18088 -0.18084 2.99016 D3 -1.11896 0.00328 0.00000 -0.11814 -0.11800 -1.23696 D4 -0.92715 -0.00274 0.00000 -0.14555 -0.14597 -1.07312 D5 1.23741 -0.00316 0.00000 -0.17766 -0.17774 1.05967 D6 -3.05255 0.00159 0.00000 -0.11492 -0.11490 3.11573 D7 -3.06153 -0.00092 0.00000 -0.15377 -0.15391 3.06775 D8 -0.89697 -0.00133 0.00000 -0.18588 -0.18568 -1.08265 D9 1.09625 0.00342 0.00000 -0.12313 -0.12284 0.97342 D10 -0.00285 -0.00026 0.00000 0.15487 0.15385 0.15100 D11 -1.88627 0.00027 0.00000 0.08443 0.08313 -1.80315 D12 1.74270 0.00003 0.00000 0.10258 0.10074 1.84344 D13 1.85022 -0.00006 0.00000 0.10118 0.10133 1.95155 D14 -0.03320 0.00047 0.00000 0.03073 0.03061 -0.00259 D15 -2.68741 0.00023 0.00000 0.04888 0.04822 -2.63919 D16 -1.76884 -0.00032 0.00000 0.11856 0.11929 -1.64956 D17 2.63092 0.00022 0.00000 0.04811 0.04857 2.67948 D18 -0.02329 -0.00003 0.00000 0.06627 0.06618 0.04289 D19 1.99124 -0.00170 0.00000 -0.00939 -0.01310 1.97814 D20 -1.13905 -0.00142 0.00000 0.04707 0.04407 -1.09497 D21 0.03867 -0.00030 0.00000 0.00476 0.00529 0.04396 D22 -3.09162 -0.00002 0.00000 0.06123 0.06246 -3.02916 D23 -2.64540 -0.00071 0.00000 -0.00404 -0.00446 -2.64986 D24 0.50750 -0.00043 0.00000 0.05242 0.05271 0.56021 D25 -0.98461 -0.00034 0.00000 -0.15022 -0.14963 -1.13424 D26 0.98358 -0.00220 0.00000 -0.14608 -0.14582 0.83775 D27 3.07671 -0.00106 0.00000 -0.14500 -0.14517 2.93154 D28 -3.11458 0.00036 0.00000 -0.13996 -0.13973 3.02887 D29 -1.14639 -0.00150 0.00000 -0.13582 -0.13592 -1.28232 D30 0.94674 -0.00036 0.00000 -0.13474 -0.13527 0.81147 D31 1.10856 0.00274 0.00000 -0.12091 -0.12099 0.98756 D32 3.07674 0.00088 0.00000 -0.11677 -0.11719 2.95956 D33 -1.11331 0.00202 0.00000 -0.11569 -0.11653 -1.22984 D34 -1.83289 0.00172 0.00000 0.02850 0.02692 -1.80596 D35 1.13586 0.00217 0.00000 0.03782 0.03519 1.17105 D36 -0.00077 -0.00064 0.00000 0.00528 0.00520 0.00444 D37 2.96798 -0.00019 0.00000 0.01460 0.01347 2.98145 D38 2.75202 -0.00223 0.00000 0.00080 0.00147 2.75349 D39 -0.56241 -0.00178 0.00000 0.01013 0.00973 -0.55268 D40 -1.22899 -0.00099 0.00000 -0.04042 -0.03883 -1.26782 D41 2.95089 -0.00059 0.00000 -0.03746 -0.03635 2.91454 D42 0.94332 -0.00031 0.00000 -0.04654 -0.04557 0.89775 D43 0.51849 0.00040 0.00000 -0.04939 -0.04939 0.46909 D44 -1.58482 0.00080 0.00000 -0.04644 -0.04691 -1.63174 D45 2.69079 0.00108 0.00000 -0.05552 -0.05613 2.63466 D46 -3.00128 -0.00060 0.00000 -0.04908 -0.04854 -3.04982 D47 1.17860 -0.00019 0.00000 -0.04612 -0.04607 1.13253 D48 -0.82898 0.00009 0.00000 -0.05521 -0.05528 -0.88426 D49 -1.12890 -0.00170 0.00000 0.02024 0.02258 -1.10632 D50 1.82256 -0.00087 0.00000 0.05964 0.06081 1.88337 D51 -2.90981 -0.00073 0.00000 0.02076 0.02198 -2.88783 D52 0.04165 0.00010 0.00000 0.06016 0.06021 0.10186 D53 0.64136 -0.00198 0.00000 -0.00044 0.00019 0.64156 D54 -2.69036 -0.00115 0.00000 0.03896 0.03842 -2.65194 D55 -3.02568 -0.00059 0.00000 -0.03386 -0.03481 -3.06049 D56 -1.01116 0.00044 0.00000 -0.02570 -0.02642 -1.03759 D57 1.17175 -0.00011 0.00000 -0.03676 -0.03812 1.13363 D58 1.45085 0.00139 0.00000 -0.03321 -0.03280 1.41805 D59 -2.81781 0.00242 0.00000 -0.02505 -0.02441 -2.84223 D60 -0.63490 0.00187 0.00000 -0.03611 -0.03611 -0.67101 D61 -1.31557 0.00104 0.00000 -0.03290 -0.03299 -1.34856 D62 0.69894 0.00207 0.00000 -0.02473 -0.02460 0.67435 D63 2.88186 0.00151 0.00000 -0.03579 -0.03630 2.84556 D64 0.01727 -0.00045 0.00000 -0.05623 -0.05675 -0.03948 D65 -3.10958 -0.00046 0.00000 -0.05496 -0.05611 3.11749 D66 -1.94856 0.00081 0.00000 -0.06876 -0.06486 -2.01341 D67 1.20778 0.00079 0.00000 -0.06749 -0.06422 1.14356 D68 2.70794 -0.00027 0.00000 -0.07053 -0.07056 2.63738 D69 -0.41891 -0.00029 0.00000 -0.06926 -0.06993 -0.48884 D70 -0.01930 -0.00021 0.00000 0.00271 0.00290 -0.01640 D71 -2.97390 -0.00098 0.00000 -0.03374 -0.03288 -3.00679 D72 2.95047 0.00033 0.00000 0.01168 0.01085 2.96133 D73 -0.00413 -0.00045 0.00000 -0.02476 -0.02492 -0.02905 D74 0.05503 0.00058 0.00000 0.06903 0.06904 0.12408 D75 2.13225 0.00016 0.00000 0.07558 0.07572 2.20797 D76 -2.11910 0.00050 0.00000 0.07674 0.07709 -2.04201 D77 -2.01712 0.00039 0.00000 0.06945 0.06931 -1.94781 D78 0.06010 -0.00003 0.00000 0.07600 0.07598 0.13609 D79 2.09193 0.00031 0.00000 0.07717 0.07736 2.16929 D80 2.22313 0.00096 0.00000 0.07846 0.07823 2.30136 D81 -1.98284 0.00054 0.00000 0.08502 0.08491 -1.89793 D82 0.04899 0.00088 0.00000 0.08618 0.08628 0.13527 D83 -0.02812 0.00011 0.00000 -0.03942 -0.04040 -0.06852 D84 3.10464 -0.00013 0.00000 -0.08359 -0.08544 3.01920 D85 0.00734 0.00021 0.00000 0.05832 0.05966 0.06700 D86 3.13739 0.00020 0.00000 0.05720 0.05902 -3.08677 Item Value Threshold Converged? Maximum Force 0.019857 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.426502 0.001800 NO RMS Displacement 0.090609 0.001200 NO Predicted change in Energy=-2.760667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692667 0.194651 0.187997 2 6 0 1.000727 -0.391690 -0.744362 3 6 0 -0.118703 1.575341 0.740596 4 6 0 -1.144093 -0.736442 -0.714750 5 6 0 0.931182 0.885239 -1.293065 6 1 0 1.169160 1.055805 -2.354108 7 6 0 0.365708 1.899739 -0.527884 8 1 0 0.176197 2.890267 -0.968245 9 1 0 -0.779610 2.271428 1.281638 10 1 0 1.301138 -1.243794 -1.375190 11 6 0 0.624619 0.569680 1.554673 12 1 0 1.488729 1.106515 2.039575 13 1 0 -0.012608 0.175867 2.388533 14 6 0 1.168189 -0.580139 0.710710 15 1 0 2.272837 -0.681624 0.905296 16 1 0 0.694299 -1.546516 1.029686 17 6 0 -2.500326 1.159630 -0.606720 18 8 0 -2.478614 0.770644 -1.959549 19 6 0 -1.620493 -0.343955 -2.074847 20 8 0 -3.095809 2.197103 -0.358392 21 8 0 -1.442574 -0.772445 -3.204095 22 1 0 -0.885983 -1.777617 -0.503695 23 1 0 -1.894799 -0.010128 1.242201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.909890 0.000000 3 C 2.165417 2.706924 0.000000 4 C 1.408126 2.172552 2.917841 0.000000 5 C 3.091123 1.391568 2.390455 2.696491 0.000000 6 H 3.923511 2.171381 3.392006 3.354219 1.100699 7 C 2.767078 2.387627 1.396041 3.043660 1.390853 8 H 3.477915 3.391345 2.176266 3.867873 2.166944 9 H 2.518476 3.790313 1.101844 3.628455 3.387834 10 H 3.670906 1.101940 3.800003 2.583165 2.162498 11 C 2.716296 2.520168 1.492180 3.159838 2.881522 12 H 3.792245 3.198917 2.119195 4.232558 3.386194 13 H 2.768629 3.341257 2.164597 3.426796 3.866278 14 C 3.009656 1.476750 2.510593 2.720848 2.493716 15 H 4.124027 2.103259 3.292489 3.781926 3.014613 16 H 3.072085 2.138870 3.238909 2.660631 3.371160 17 C 1.488312 3.831829 2.767707 2.333694 3.510214 18 O 2.358270 3.864391 3.675255 2.366808 3.476211 19 C 2.327181 2.939943 3.723680 1.493609 2.938222 20 O 2.505427 4.861320 3.233809 3.541451 4.337194 21 O 3.536115 3.487834 4.777585 2.507434 3.469103 22 H 2.240317 2.353378 3.657774 1.093258 3.319036 23 H 1.092766 3.532151 2.433071 2.218276 3.900695 6 7 8 9 10 6 H 0.000000 7 C 2.166300 0.000000 8 H 2.504365 1.100444 0.000000 9 H 4.300476 2.173540 2.521607 0.000000 10 H 2.502769 3.387441 4.303668 4.872887 0.000000 11 C 3.976356 2.484580 3.457068 2.223140 3.511476 12 H 4.405581 2.912427 3.735170 2.660236 4.149671 13 H 4.966237 3.408863 4.321061 2.490960 4.231663 14 C 3.474107 2.885808 3.980786 3.500187 2.192964 15 H 3.854929 3.514909 4.545818 4.263752 2.541820 16 H 4.295070 3.796139 4.893383 4.100314 2.498664 17 C 4.065621 2.961102 3.207738 2.786190 4.562688 18 O 3.680116 3.378563 3.538857 3.955282 4.322726 19 C 3.133605 3.372278 3.861717 4.337430 3.136106 20 O 4.845143 3.478398 3.399768 2.839013 5.675103 21 O 3.299414 4.191964 4.586383 5.461363 3.330919 22 H 3.959283 3.884619 4.809696 4.426454 2.414118 23 H 4.843294 3.448287 4.193732 2.539822 4.311227 11 12 13 14 15 11 C 0.000000 12 H 1.126947 0.000000 13 H 1.120923 1.800525 0.000000 14 C 1.526377 2.171043 2.186531 0.000000 15 H 2.168889 2.258065 2.856317 1.126237 0.000000 16 H 2.181456 2.947808 2.304948 1.122587 1.804244 17 C 3.845119 4.787303 4.015977 4.268539 5.334744 18 O 4.692568 5.643192 5.033961 4.717422 5.735217 19 C 4.364479 5.357201 4.772554 3.948653 4.914600 20 O 4.488864 5.287497 4.597512 5.199782 6.221442 21 O 5.359147 6.294371 5.849922 4.709434 5.540724 22 H 3.468227 4.519480 3.597758 2.669898 3.628305 23 H 2.604089 3.651159 2.211631 3.160584 4.234809 16 17 18 19 20 16 H 0.000000 17 C 4.495183 0.000000 18 O 4.936814 1.407809 0.000000 19 C 4.054940 2.278217 1.411381 0.000000 20 O 5.505121 1.221727 2.231461 3.402904 0.000000 21 O 4.805238 3.405600 2.236828 1.220844 4.432768 22 H 2.214035 3.353228 3.339105 2.250203 4.550038 23 H 3.018125 2.270133 3.346886 3.345070 2.979293 21 22 23 21 O 0.000000 22 H 2.934677 0.000000 23 H 4.533783 2.681396 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 -0.265758 -0.681946 -1.032986 2 6 0 1.376611 1.383175 0.193946 3 6 0 1.240090 -1.313235 0.389311 4 6 0 -0.304867 0.725515 -1.014398 5 6 0 0.916388 0.834720 1.387199 6 1 0 0.466427 1.472440 2.163335 7 6 0 0.855092 -0.550709 1.493513 8 1 0 0.380615 -1.022124 2.367364 9 1 0 0.988660 -2.384609 0.334529 10 1 0 1.295151 2.468585 0.022128 11 6 0 2.381701 -0.837632 -0.445630 12 1 0 3.329847 -1.147569 0.078743 13 1 0 2.390197 -1.346891 -1.444155 14 6 0 2.386942 0.678660 -0.620719 15 1 0 3.394763 1.075468 -0.312092 16 1 0 2.255740 0.939332 -1.704711 17 6 0 -1.444969 -1.168274 -0.266163 18 8 0 -2.207349 -0.061497 0.153059 19 6 0 -1.519098 1.108501 -0.233480 20 8 0 -1.838801 -2.261892 0.110022 21 8 0 -2.020937 2.167132 0.109910 22 1 0 0.091515 1.400618 -1.777503 23 1 0 0.210994 -1.277851 -1.815126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568112 0.8526030 0.6497632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2331120988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.028145 -0.000797 0.009029 Ang= 3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496659359400E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9989 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 0.001508018 -0.001751061 -0.001974085 2 6 -0.001354600 0.000607827 -0.010956003 3 6 0.000619034 -0.000825127 0.001125814 4 6 -0.002412506 0.000725756 -0.002432767 5 6 0.003204131 -0.003572797 -0.003614609 6 1 0.000581537 -0.000089290 -0.000094786 7 6 -0.005241553 0.005770920 0.005556330 8 1 -0.001650105 -0.000238947 -0.000255313 9 1 0.001870111 0.001350582 0.000614588 10 1 -0.000718941 -0.000604103 -0.001193410 11 6 0.000997541 0.000162740 -0.002651905 12 1 -0.000443891 -0.000208085 0.000195460 13 1 -0.000457026 -0.000208809 -0.000696377 14 6 0.002210494 -0.000426765 0.011375253 15 1 0.000389218 -0.000526086 0.001338739 16 1 0.000228266 -0.000287824 0.000786600 17 6 0.002050519 0.003330363 0.000795865 18 8 0.003908663 -0.001816040 -0.000866569 19 6 -0.000394128 -0.001096193 0.000144152 20 8 -0.001816208 -0.003240234 0.001019790 21 8 -0.000622023 0.000502571 0.001654964 22 1 -0.001346584 -0.000210572 0.000118610 23 1 -0.001109968 0.002651175 0.000009662 ------------------------------------------------------------------- Cartesian Forces: Max 0.011375253 RMS 0.002682515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011762292 RMS 0.001371620 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08665 -0.00018 0.00451 0.00733 0.01006 Eigenvalues --- 0.01074 0.01485 0.01533 0.01810 0.02170 Eigenvalues --- 0.02477 0.02849 0.02972 0.03133 0.03152 Eigenvalues --- 0.03356 0.03567 0.03740 0.03793 0.03853 Eigenvalues --- 0.04106 0.04337 0.04653 0.04747 0.05380 Eigenvalues --- 0.05979 0.06355 0.06620 0.06873 0.07293 Eigenvalues --- 0.08145 0.09524 0.10114 0.10274 0.10431 Eigenvalues --- 0.12142 0.13478 0.15597 0.17580 0.22424 Eigenvalues --- 0.23416 0.29754 0.30423 0.31924 0.32652 Eigenvalues --- 0.38817 0.39258 0.39885 0.40099 0.40133 Eigenvalues --- 0.40538 0.40562 0.40874 0.41173 0.41974 Eigenvalues --- 0.44591 0.45708 0.46593 0.60325 0.76117 Eigenvalues --- 0.84558 0.94737 0.96987 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62759 0.56454 0.18830 -0.13360 -0.12308 D54 D68 D38 D69 R9 1 -0.11756 0.11189 0.10928 0.10905 -0.10772 RFO step: Lambda0=3.464914919D-05 Lambda=-2.78180037D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10313433 RMS(Int)= 0.00462347 Iteration 2 RMS(Cart)= 0.00636555 RMS(Int)= 0.00130324 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00130317 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09205 0.00072 0.00000 0.00612 0.00567 4.09772 R2 2.66097 0.00020 0.00000 0.00233 0.00088 2.66185 R3 2.81250 -0.00177 0.00000 0.00132 0.00145 2.81395 R4 2.06503 -0.00028 0.00000 0.00009 0.00009 2.06512 R5 4.10553 0.00048 0.00000 -0.01270 -0.01283 4.09270 R6 2.62968 0.00094 0.00000 0.00264 0.00367 2.63335 R7 2.08237 0.00095 0.00000 0.00104 0.00104 2.08340 R8 2.79065 0.01176 0.00000 0.00825 0.00802 2.79867 R9 2.63814 -0.00204 0.00000 -0.00430 -0.00411 2.63403 R10 2.08218 0.00003 0.00000 0.00060 0.00060 2.08278 R11 2.81981 -0.00005 0.00000 -0.00220 -0.00221 2.81760 R12 2.82251 -0.00270 0.00000 -0.00365 -0.00406 2.81845 R13 2.06596 -0.00009 0.00000 -0.00047 -0.00047 2.06549 R14 2.08002 0.00020 0.00000 -0.00024 -0.00024 2.07978 R15 2.62833 0.00731 0.00000 0.00620 0.00749 2.63582 R16 2.07954 0.00017 0.00000 0.00059 0.00059 2.08013 R17 2.12962 -0.00036 0.00000 -0.00196 -0.00196 2.12766 R18 2.11824 -0.00018 0.00000 0.00317 0.00317 2.12141 R19 2.88443 -0.00075 0.00000 -0.00116 -0.00148 2.88295 R20 2.12828 0.00066 0.00000 0.00029 0.00029 2.12857 R21 2.12138 0.00037 0.00000 -0.00027 -0.00027 2.12112 R22 2.66037 0.00126 0.00000 -0.00221 -0.00166 2.65871 R23 2.30873 -0.00166 0.00000 -0.00154 -0.00154 2.30719 R24 2.66712 -0.00229 0.00000 -0.00224 -0.00202 2.66510 R25 2.30706 -0.00180 0.00000 -0.00045 -0.00045 2.30661 A1 1.87763 0.00161 0.00000 -0.01027 -0.01557 1.86206 A2 1.68837 -0.00023 0.00000 0.06002 0.06304 1.75141 A3 1.57854 -0.00074 0.00000 -0.03221 -0.03008 1.54847 A4 1.87319 -0.00034 0.00000 -0.00495 -0.00516 1.86802 A5 2.17320 0.00059 0.00000 0.02391 0.02424 2.19744 A6 2.13679 -0.00054 0.00000 -0.02562 -0.02535 2.11144 A7 1.67262 -0.00059 0.00000 0.01892 0.01824 1.69086 A8 1.72565 -0.00010 0.00000 -0.01321 -0.01177 1.71388 A9 1.64915 0.00029 0.00000 0.00888 0.00779 1.65694 A10 2.09147 0.00023 0.00000 -0.00395 -0.00363 2.08784 A11 2.10747 -0.00085 0.00000 -0.01656 -0.01748 2.08999 A12 2.02025 0.00076 0.00000 0.01463 0.01533 2.03558 A13 1.74010 -0.00150 0.00000 -0.04020 -0.04105 1.69906 A14 1.66306 0.00130 0.00000 0.04067 0.04227 1.70533 A15 1.64245 0.00039 0.00000 0.00470 0.00403 1.64648 A16 2.10307 -0.00112 0.00000 -0.01032 -0.00920 2.09387 A17 2.07084 0.00130 0.00000 0.02567 0.02450 2.09534 A18 2.04505 -0.00023 0.00000 -0.01717 -0.01686 2.02819 A19 1.86337 -0.00037 0.00000 0.03246 0.02704 1.89041 A20 1.86061 0.00100 0.00000 0.00385 0.00432 1.86493 A21 2.21172 -0.00060 0.00000 -0.00829 -0.00944 2.20229 A22 1.83462 -0.00076 0.00000 -0.10249 -0.10004 1.73459 A23 1.49139 0.00096 0.00000 0.04720 0.04962 1.54101 A24 2.09596 -0.00044 0.00000 0.01048 0.01132 2.10728 A25 2.10771 0.00010 0.00000 0.00097 0.00145 2.10917 A26 2.06316 -0.00090 0.00000 -0.00176 -0.00273 2.06043 A27 2.10041 0.00076 0.00000 0.00126 0.00162 2.10204 A28 2.06175 0.00022 0.00000 0.00555 0.00367 2.06542 A29 2.10948 -0.00057 0.00000 -0.00407 -0.00319 2.10629 A30 2.10182 0.00033 0.00000 -0.00392 -0.00316 2.09866 A31 1.87094 -0.00069 0.00000 0.00462 0.00552 1.87647 A32 1.93846 -0.00093 0.00000 -0.01418 -0.01272 1.92574 A33 1.96431 0.00248 0.00000 0.01523 0.01097 1.97528 A34 1.85789 0.00049 0.00000 -0.00066 -0.00123 1.85667 A35 1.90043 -0.00029 0.00000 0.00980 0.01138 1.91181 A36 1.92742 -0.00115 0.00000 -0.01447 -0.01367 1.91374 A37 1.99138 -0.00199 0.00000 0.00021 -0.00430 1.98708 A38 1.86812 0.00162 0.00000 -0.00011 0.00128 1.86940 A39 1.91979 0.00077 0.00000 0.00416 0.00550 1.92529 A40 1.89826 0.00026 0.00000 0.00473 0.00635 1.90461 A41 1.91881 0.00013 0.00000 -0.00688 -0.00582 1.91300 A42 1.86229 -0.00069 0.00000 -0.00203 -0.00270 1.85959 A43 1.90244 -0.00104 0.00000 0.00462 0.00314 1.90559 A44 2.35541 -0.00032 0.00000 -0.00128 -0.00164 2.35378 A45 2.02358 0.00141 0.00000 0.00056 0.00022 2.02380 A46 1.88187 0.00096 0.00000 0.00149 0.00054 1.88242 A47 1.90399 -0.00050 0.00000 0.00132 -0.00024 1.90374 A48 2.35122 0.00040 0.00000 -0.00004 0.00072 2.35194 A49 2.02789 0.00010 0.00000 -0.00120 -0.00042 2.02747 D1 0.85737 0.00122 0.00000 0.15321 0.15204 1.00941 D2 2.99016 0.00007 0.00000 0.14436 0.14362 3.13378 D3 -1.23696 0.00006 0.00000 0.13293 0.13317 -1.10379 D4 -1.07312 0.00129 0.00000 0.13808 0.13751 -0.93561 D5 1.05967 0.00013 0.00000 0.12923 0.12910 1.18876 D6 3.11573 0.00012 0.00000 0.11780 0.11865 -3.04880 D7 3.06775 0.00196 0.00000 0.16354 0.16306 -3.05237 D8 -1.08265 0.00080 0.00000 0.15469 0.15464 -0.92800 D9 0.97342 0.00079 0.00000 0.14326 0.14419 1.11761 D10 0.15100 -0.00032 0.00000 -0.16093 -0.16188 -0.01088 D11 -1.80315 0.00027 0.00000 -0.06075 -0.06203 -1.86518 D12 1.84344 0.00041 0.00000 -0.07685 -0.07890 1.76454 D13 1.95155 -0.00008 0.00000 -0.09969 -0.09954 1.85201 D14 -0.00259 0.00051 0.00000 0.00049 0.00031 -0.00229 D15 -2.63919 0.00066 0.00000 -0.01560 -0.01656 -2.65575 D16 -1.64956 -0.00090 0.00000 -0.12243 -0.12151 -1.77107 D17 2.67948 -0.00031 0.00000 -0.02225 -0.02167 2.65782 D18 0.04289 -0.00016 0.00000 -0.03835 -0.03854 0.00435 D19 1.97814 0.00060 0.00000 -0.03928 -0.04281 1.93533 D20 -1.09497 -0.00049 0.00000 -0.11568 -0.11847 -1.21344 D21 0.04396 -0.00096 0.00000 -0.04975 -0.04900 -0.00505 D22 -3.02916 -0.00205 0.00000 -0.12615 -0.12466 3.12936 D23 -2.64986 -0.00052 0.00000 -0.04339 -0.04395 -2.69381 D24 0.56021 -0.00161 0.00000 -0.11979 -0.11961 0.44060 D25 -1.13424 0.00004 0.00000 0.13871 0.13990 -0.99434 D26 0.83775 0.00067 0.00000 0.11144 0.11150 0.94925 D27 2.93154 0.00042 0.00000 0.12832 0.12760 3.05914 D28 3.02887 -0.00003 0.00000 0.14100 0.14183 -3.11248 D29 -1.28232 0.00060 0.00000 0.11372 0.11342 -1.16889 D30 0.81147 0.00034 0.00000 0.13060 0.12953 0.94100 D31 0.98756 -0.00087 0.00000 0.12629 0.12647 1.11403 D32 2.95956 -0.00024 0.00000 0.09902 0.09806 3.05762 D33 -1.22984 -0.00049 0.00000 0.11590 0.11416 -1.11568 D34 -1.80596 0.00018 0.00000 -0.02066 -0.02205 -1.82802 D35 1.17105 -0.00004 0.00000 -0.01740 -0.01948 1.15157 D36 0.00444 -0.00025 0.00000 -0.02555 -0.02564 -0.02120 D37 2.98145 -0.00048 0.00000 -0.02229 -0.02307 2.95838 D38 2.75349 0.00036 0.00000 -0.03958 -0.03869 2.71480 D39 -0.55268 0.00014 0.00000 -0.03633 -0.03612 -0.58880 D40 -1.26782 0.00075 0.00000 0.10217 0.10391 -1.16391 D41 2.91454 0.00052 0.00000 0.09617 0.09769 3.01223 D42 0.89775 0.00005 0.00000 0.09649 0.09734 0.99509 D43 0.46909 0.00008 0.00000 0.12695 0.12673 0.59583 D44 -1.63174 -0.00015 0.00000 0.12094 0.12052 -1.51122 D45 2.63466 -0.00062 0.00000 0.12127 0.12017 2.75483 D46 -3.04982 0.00058 0.00000 0.10982 0.11028 -2.93955 D47 1.13253 0.00035 0.00000 0.10382 0.10406 1.23659 D48 -0.88426 -0.00012 0.00000 0.10414 0.10371 -0.78055 D49 -1.10632 -0.00030 0.00000 -0.03922 -0.03697 -1.14329 D50 1.88337 -0.00034 0.00000 -0.05764 -0.05599 1.82737 D51 -2.88783 -0.00057 0.00000 -0.05919 -0.05884 -2.94666 D52 0.10186 -0.00060 0.00000 -0.07761 -0.07786 0.02401 D53 0.64156 -0.00038 0.00000 -0.05029 -0.05063 0.59093 D54 -2.65194 -0.00041 0.00000 -0.06872 -0.06965 -2.72159 D55 -3.06049 -0.00071 0.00000 0.12383 0.12228 -2.93822 D56 -1.03759 -0.00102 0.00000 0.11819 0.11723 -0.92035 D57 1.13363 -0.00138 0.00000 0.09968 0.09770 1.23133 D58 1.41805 0.00053 0.00000 0.16242 0.16284 1.58090 D59 -2.84223 0.00023 0.00000 0.15677 0.15780 -2.68443 D60 -0.67101 -0.00013 0.00000 0.13826 0.13827 -0.53274 D61 -1.34856 0.00093 0.00000 0.16991 0.16950 -1.17906 D62 0.67435 0.00063 0.00000 0.16427 0.16445 0.83880 D63 2.84556 0.00026 0.00000 0.14576 0.14493 2.99049 D64 -0.03948 0.00003 0.00000 0.04887 0.04838 0.00890 D65 3.11749 0.00001 0.00000 0.04245 0.04159 -3.12411 D66 -2.01341 0.00036 0.00000 0.05576 0.05867 -1.95474 D67 1.14356 0.00034 0.00000 0.04934 0.05188 1.19544 D68 2.63738 -0.00020 0.00000 0.05732 0.05707 2.69445 D69 -0.48884 -0.00022 0.00000 0.05090 0.05028 -0.43856 D70 -0.01640 0.00080 0.00000 -0.00050 -0.00044 -0.01684 D71 -3.00679 0.00092 0.00000 0.01786 0.01850 -2.98829 D72 2.96133 0.00051 0.00000 0.00272 0.00210 2.96343 D73 -0.02905 0.00063 0.00000 0.02108 0.02105 -0.00801 D74 0.12408 -0.00035 0.00000 -0.16763 -0.16772 -0.04365 D75 2.20797 0.00061 0.00000 -0.16430 -0.16439 2.04358 D76 -2.04201 0.00001 0.00000 -0.16788 -0.16728 -2.20929 D77 -1.94781 -0.00083 0.00000 -0.18927 -0.18939 -2.13720 D78 0.13609 0.00013 0.00000 -0.18594 -0.18606 -0.04997 D79 2.16929 -0.00048 0.00000 -0.18952 -0.18894 1.98035 D80 2.30136 -0.00061 0.00000 -0.18600 -0.18672 2.11465 D81 -1.89793 0.00035 0.00000 -0.18267 -0.18338 -2.08131 D82 0.13527 -0.00025 0.00000 -0.18625 -0.18627 -0.05100 D83 -0.06852 0.00092 0.00000 0.08012 0.07914 0.01062 D84 3.01920 0.00172 0.00000 0.14010 0.13868 -3.12531 D85 0.06700 -0.00060 0.00000 -0.08008 -0.07905 -0.01205 D86 -3.08677 -0.00058 0.00000 -0.07499 -0.07366 3.12275 Item Value Threshold Converged? Maximum Force 0.011762 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.359986 0.001800 NO RMS Displacement 0.103195 0.001200 NO Predicted change in Energy=-2.377787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724958 0.284017 0.189013 2 6 0 0.959366 -0.374446 -0.786968 3 6 0 -0.083699 1.564249 0.796726 4 6 0 -1.171492 -0.725234 -0.622910 5 6 0 0.876655 0.918654 -1.299726 6 1 0 1.073256 1.117243 -2.364233 7 6 0 0.349686 1.916814 -0.480279 8 1 0 0.133190 2.914731 -0.891316 9 1 0 -0.668877 2.280030 1.396713 10 1 0 1.205367 -1.212692 -1.459509 11 6 0 0.621424 0.491341 1.554873 12 1 0 1.433021 0.982426 2.161353 13 1 0 -0.076664 0.010391 2.290805 14 6 0 1.233230 -0.577325 0.654274 15 1 0 2.352240 -0.571957 0.782909 16 1 0 0.878970 -1.591636 0.979176 17 6 0 -2.467151 1.209608 -0.710870 18 8 0 -2.348818 0.757887 -2.038047 19 6 0 -1.576587 -0.422150 -2.025942 20 8 0 -3.128657 2.222815 -0.548240 21 8 0 -1.395440 -0.957984 -3.107581 22 1 0 -0.946098 -1.749591 -0.315398 23 1 0 -2.001460 0.180369 1.241176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.931161 0.000000 3 C 2.168419 2.711939 0.000000 4 C 1.408592 2.165761 2.905235 0.000000 5 C 3.063902 1.393510 2.394616 2.712076 0.000000 6 H 3.878573 2.173907 3.395589 3.386122 1.100574 7 C 2.723623 2.390740 1.393868 3.052006 1.394816 8 H 3.397128 3.392955 2.172632 3.876026 2.168839 9 H 2.560842 3.803404 1.102161 3.655558 3.393051 10 H 3.680294 1.102490 3.803116 2.566510 2.162456 11 C 2.722878 2.519526 1.491012 3.072026 2.897667 12 H 3.788236 3.279947 2.121595 4.177525 3.506092 13 H 2.685009 3.270191 2.155643 3.198363 3.824353 14 C 3.115967 1.480993 2.518121 2.726859 2.486607 15 H 4.208200 2.107991 3.239965 3.796908 2.955781 16 H 3.304977 2.146458 3.304486 2.742577 3.390422 17 C 1.489080 3.775717 2.842439 2.330254 3.407704 18 O 2.360837 3.713685 3.717113 2.363971 3.312800 19 C 2.329530 2.822833 3.760578 1.491462 2.888519 20 O 2.504566 4.849194 3.393289 3.539359 4.278796 21 O 3.538175 3.357212 4.829694 2.505577 3.457243 22 H 2.235311 2.396705 3.600290 1.093011 3.377997 23 H 1.092815 3.631485 2.406339 2.232438 3.909578 6 7 8 9 10 6 H 0.000000 7 C 2.170749 0.000000 8 H 2.506826 1.100755 0.000000 9 H 4.304860 2.166217 2.506239 0.000000 10 H 2.502913 3.388936 4.302096 4.885683 0.000000 11 C 3.994408 2.499532 3.477792 2.211176 3.511583 12 H 4.541865 3.004150 3.839552 2.585813 4.240402 13 H 4.921058 3.390447 4.313366 2.510254 4.147817 14 C 3.465333 2.878991 3.974091 3.511937 2.207384 15 H 3.793903 3.435091 4.459172 4.199731 2.598903 16 H 4.307453 3.836583 4.935816 4.190461 2.489441 17 C 3.908533 2.913397 3.114768 2.970100 4.462666 18 O 3.456317 3.324406 3.482432 4.115422 4.104890 19 C 3.083154 3.401522 3.917332 4.454242 2.947044 20 O 4.709161 3.492438 3.352028 3.136340 5.605077 21 O 3.309622 4.267627 4.716616 5.594756 3.089533 22 H 4.061311 3.892141 4.822079 4.387028 2.495206 23 H 4.830175 3.392129 4.071977 2.491695 4.417925 11 12 13 14 15 11 C 0.000000 12 H 1.125910 0.000000 13 H 1.122602 1.800211 0.000000 14 C 1.525592 2.178079 2.177032 0.000000 15 H 2.173075 2.271823 2.917612 1.126393 0.000000 16 H 2.176362 2.886228 2.280372 1.122447 1.802440 17 C 3.897281 4.848982 4.020274 4.330077 5.350877 18 O 4.669311 5.655767 4.945745 4.675730 5.641474 19 C 4.299762 5.344531 4.590333 3.886220 4.831952 20 O 4.635105 5.448795 4.719074 5.320985 6.294676 21 O 5.282685 6.287055 5.640877 4.605036 5.415721 22 H 3.313128 4.388442 3.262782 2.657807 3.670441 23 H 2.659818 3.644953 2.198966 3.373689 4.441927 16 17 18 19 20 16 H 0.000000 17 C 4.679717 0.000000 18 O 5.004250 1.406931 0.000000 19 C 4.053170 2.277094 1.410311 0.000000 20 O 5.739696 1.220912 2.230177 3.404169 0.000000 21 O 4.719750 3.404592 2.235408 1.220605 4.435285 22 H 2.243155 3.350650 3.350014 2.255122 4.538479 23 H 3.391980 2.255368 3.347760 3.349270 2.940097 21 22 23 21 O 0.000000 22 H 2.936807 0.000000 23 H 4.535945 2.694709 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 -0.293933 -0.716975 -1.028375 2 6 0 1.316574 1.345178 0.292798 3 6 0 1.292448 -1.366645 0.299543 4 6 0 -0.265537 0.691320 -1.033819 5 6 0 0.855144 0.695318 1.435880 6 1 0 0.363886 1.257017 2.244844 7 6 0 0.853195 -0.699484 1.441831 8 1 0 0.365858 -1.249755 2.261200 9 1 0 1.132635 -2.452655 0.200540 10 1 0 1.170336 2.432866 0.187761 11 6 0 2.382749 -0.782928 -0.533305 12 1 0 3.359483 -1.183737 -0.142133 13 1 0 2.296552 -1.139258 -1.594359 14 6 0 2.409041 0.742172 -0.504849 15 1 0 3.380338 1.086114 -0.049826 16 1 0 2.389672 1.138866 -1.554680 17 6 0 -1.488196 -1.126041 -0.238592 18 8 0 -2.153652 0.024546 0.222681 19 6 0 -1.447113 1.150662 -0.248108 20 8 0 -1.990436 -2.194560 0.072292 21 8 0 -1.910098 2.239942 0.050203 22 1 0 0.169017 1.324947 -1.811221 23 1 0 0.119489 -1.369290 -1.801558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570910 0.8574738 0.6515703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5962323971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.017323 0.002897 0.010219 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513130833834E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9989 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 0.001693822 -0.001057860 -0.001207596 2 6 -0.000904160 0.001714160 -0.007128747 3 6 0.000420117 0.000590381 0.000027654 4 6 -0.002057435 0.000938740 -0.001857402 5 6 0.001125127 -0.001987972 -0.001099708 6 1 -0.000108529 -0.000094379 -0.000043450 7 6 -0.002352020 0.002149136 0.002651092 8 1 -0.000251188 0.000052599 0.000127080 9 1 0.000047721 0.000159865 0.000013658 10 1 -0.000273478 -0.000480853 0.000124809 11 6 0.000188592 -0.000572889 -0.001695663 12 1 0.000312869 -0.000504884 -0.000533774 13 1 -0.000032463 0.000521444 0.000098121 14 6 0.001320253 -0.000700153 0.007785549 15 1 0.000226226 -0.000087049 0.000822917 16 1 0.000169055 -0.000311874 0.000033299 17 6 -0.000504327 0.001561239 0.001283569 18 8 0.001305894 -0.002378476 -0.000626129 19 6 0.000165279 -0.000285999 0.000489174 20 8 0.000090680 -0.000137389 0.000796161 21 8 -0.000029982 0.000075396 0.000360452 22 1 -0.000173405 0.000164663 -0.000246734 23 1 -0.000378645 0.000672152 -0.000174330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007785549 RMS 0.001592671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007010694 RMS 0.000754871 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08553 0.00082 0.00180 0.00753 0.00998 Eigenvalues --- 0.01039 0.01492 0.01548 0.01809 0.02183 Eigenvalues --- 0.02462 0.02851 0.03037 0.03110 0.03195 Eigenvalues --- 0.03353 0.03565 0.03738 0.03786 0.03839 Eigenvalues --- 0.04093 0.04339 0.04673 0.04746 0.05363 Eigenvalues --- 0.05909 0.06378 0.06622 0.06880 0.07303 Eigenvalues --- 0.08209 0.09509 0.10058 0.10297 0.10425 Eigenvalues --- 0.12094 0.13419 0.15602 0.17430 0.22500 Eigenvalues --- 0.23612 0.29817 0.30658 0.32326 0.32718 Eigenvalues --- 0.38811 0.39071 0.39882 0.40096 0.40122 Eigenvalues --- 0.40534 0.40564 0.40874 0.41150 0.41984 Eigenvalues --- 0.44596 0.45772 0.46446 0.60070 0.75789 Eigenvalues --- 0.84375 0.94751 0.96992 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.62501 0.56664 0.18986 -0.13514 -0.11867 D12 D68 D69 A23 D38 1 -0.11861 0.11695 0.11360 -0.11230 0.10930 RFO step: Lambda0=1.274248223D-05 Lambda=-4.21691560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01448897 RMS(Int)= 0.00009753 Iteration 2 RMS(Cart)= 0.00012740 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09772 0.00015 0.00000 0.00221 0.00222 4.09994 R2 2.66185 -0.00012 0.00000 -0.00136 -0.00136 2.66049 R3 2.81395 -0.00077 0.00000 -0.00129 -0.00130 2.81265 R4 2.06512 -0.00014 0.00000 -0.00023 -0.00023 2.06489 R5 4.09270 0.00037 0.00000 -0.01924 -0.01924 4.07345 R6 2.63335 -0.00015 0.00000 0.00008 0.00006 2.63341 R7 2.08340 0.00023 0.00000 -0.00054 -0.00054 2.08286 R8 2.79867 0.00701 0.00000 0.02391 0.02391 2.82258 R9 2.63403 -0.00142 0.00000 -0.00359 -0.00356 2.63047 R10 2.08278 0.00009 0.00000 0.00042 0.00042 2.08321 R11 2.81760 0.00039 0.00000 -0.00105 -0.00107 2.81654 R12 2.81845 -0.00168 0.00000 -0.00405 -0.00405 2.81440 R13 2.06549 -0.00026 0.00000 0.00022 0.00022 2.06572 R14 2.07978 0.00001 0.00000 0.00005 0.00005 2.07983 R15 2.63582 0.00296 0.00000 0.00486 0.00486 2.64068 R16 2.08013 0.00005 0.00000 -0.00011 -0.00011 2.08002 R17 2.12766 -0.00028 0.00000 0.00010 0.00010 2.12776 R18 2.12141 -0.00014 0.00000 0.00021 0.00021 2.12162 R19 2.88295 -0.00129 0.00000 -0.00691 -0.00692 2.87603 R20 2.12857 0.00032 0.00000 -0.00049 -0.00049 2.12809 R21 2.12112 0.00024 0.00000 -0.00043 -0.00043 2.12069 R22 2.65871 0.00158 0.00000 0.00720 0.00721 2.66592 R23 2.30719 -0.00006 0.00000 -0.00050 -0.00050 2.30669 R24 2.66510 -0.00108 0.00000 -0.00422 -0.00421 2.66089 R25 2.30661 -0.00036 0.00000 0.00031 0.00031 2.30691 A1 1.86206 0.00082 0.00000 0.01161 0.01153 1.87358 A2 1.75141 -0.00031 0.00000 -0.00914 -0.00914 1.74227 A3 1.54847 -0.00039 0.00000 -0.00312 -0.00314 1.54533 A4 1.86802 0.00008 0.00000 0.00097 0.00100 1.86902 A5 2.19744 0.00018 0.00000 0.00530 0.00531 2.20274 A6 2.11144 -0.00032 0.00000 -0.00641 -0.00644 2.10500 A7 1.69086 -0.00042 0.00000 -0.00358 -0.00361 1.68725 A8 1.71388 -0.00008 0.00000 -0.00420 -0.00412 1.70976 A9 1.65694 0.00024 0.00000 0.00935 0.00934 1.66628 A10 2.08784 0.00034 0.00000 0.00902 0.00903 2.09687 A11 2.08999 -0.00025 0.00000 -0.00126 -0.00127 2.08872 A12 2.03558 0.00001 0.00000 -0.00841 -0.00841 2.02717 A13 1.69906 -0.00064 0.00000 -0.00907 -0.00908 1.68997 A14 1.70533 0.00040 0.00000 0.01017 0.01022 1.71555 A15 1.64648 0.00016 0.00000 -0.00135 -0.00141 1.64507 A16 2.09387 -0.00036 0.00000 -0.00130 -0.00129 2.09258 A17 2.09534 0.00063 0.00000 -0.00003 -0.00003 2.09531 A18 2.02819 -0.00022 0.00000 0.00158 0.00157 2.02975 A19 1.89041 -0.00039 0.00000 -0.00824 -0.00835 1.88206 A20 1.86493 0.00074 0.00000 0.00253 0.00251 1.86743 A21 2.20229 -0.00025 0.00000 -0.00136 -0.00131 2.20098 A22 1.73459 -0.00018 0.00000 0.01034 0.01044 1.74503 A23 1.54101 0.00029 0.00000 0.00704 0.00706 1.54807 A24 2.10728 -0.00041 0.00000 -0.00591 -0.00597 2.10131 A25 2.10917 -0.00005 0.00000 -0.00214 -0.00212 2.10705 A26 2.06043 -0.00013 0.00000 0.00286 0.00279 2.06322 A27 2.10204 0.00017 0.00000 -0.00184 -0.00182 2.10022 A28 2.06542 -0.00007 0.00000 -0.00151 -0.00152 2.06390 A29 2.10629 -0.00018 0.00000 0.00066 0.00066 2.10695 A30 2.09866 0.00026 0.00000 0.00140 0.00140 2.10007 A31 1.87647 -0.00011 0.00000 0.00218 0.00223 1.87870 A32 1.92574 -0.00082 0.00000 -0.00777 -0.00781 1.91793 A33 1.97528 0.00162 0.00000 0.00995 0.00992 1.98521 A34 1.85667 0.00030 0.00000 0.00026 0.00026 1.85693 A35 1.91181 -0.00084 0.00000 -0.01020 -0.01017 1.90164 A36 1.91374 -0.00023 0.00000 0.00481 0.00481 1.91855 A37 1.98708 -0.00161 0.00000 -0.00819 -0.00820 1.97888 A38 1.86940 0.00109 0.00000 0.00542 0.00539 1.87480 A39 1.92529 0.00035 0.00000 -0.00395 -0.00391 1.92139 A40 1.90461 0.00000 0.00000 -0.00205 -0.00198 1.90262 A41 1.91300 0.00064 0.00000 0.00920 0.00914 1.92214 A42 1.85959 -0.00041 0.00000 -0.00009 -0.00009 1.85950 A43 1.90559 -0.00108 0.00000 -0.00472 -0.00474 1.90084 A44 2.35378 -0.00039 0.00000 -0.00171 -0.00170 2.35208 A45 2.02380 0.00147 0.00000 0.00641 0.00642 2.03022 A46 1.88242 0.00062 0.00000 0.00261 0.00261 1.88503 A47 1.90374 -0.00035 0.00000 -0.00130 -0.00132 1.90243 A48 2.35194 0.00007 0.00000 -0.00046 -0.00045 2.35149 A49 2.02747 0.00028 0.00000 0.00178 0.00179 2.02926 D1 1.00941 0.00040 0.00000 -0.01444 -0.01445 0.99496 D2 3.13378 -0.00003 0.00000 -0.01557 -0.01561 3.11817 D3 -1.10379 -0.00016 0.00000 -0.01264 -0.01268 -1.11647 D4 -0.93561 0.00019 0.00000 -0.01554 -0.01548 -0.95109 D5 1.18876 -0.00024 0.00000 -0.01666 -0.01664 1.17213 D6 -3.04880 -0.00038 0.00000 -0.01373 -0.01371 -3.06252 D7 -3.05237 0.00062 0.00000 -0.00761 -0.00759 -3.05996 D8 -0.92800 0.00019 0.00000 -0.00873 -0.00875 -0.93675 D9 1.11761 0.00005 0.00000 -0.00580 -0.00582 1.11179 D10 -0.01088 0.00007 0.00000 0.02021 0.02027 0.00939 D11 -1.86518 0.00011 0.00000 0.01082 0.01084 -1.85433 D12 1.76454 0.00002 0.00000 0.02220 0.02223 1.78677 D13 1.85201 0.00008 0.00000 0.01511 0.01514 1.86716 D14 -0.00229 0.00012 0.00000 0.00571 0.00572 0.00343 D15 -2.65575 0.00003 0.00000 0.01709 0.01711 -2.63865 D16 -1.77107 -0.00015 0.00000 0.01272 0.01275 -1.75832 D17 2.65782 -0.00011 0.00000 0.00333 0.00332 2.66114 D18 0.00435 -0.00020 0.00000 0.01471 0.01471 0.01906 D19 1.93533 0.00069 0.00000 0.00798 0.00791 1.94324 D20 -1.21344 0.00051 0.00000 0.00502 0.00496 -1.20848 D21 -0.00505 -0.00010 0.00000 -0.00134 -0.00133 -0.00638 D22 3.12936 -0.00029 0.00000 -0.00430 -0.00428 3.12508 D23 -2.69381 -0.00004 0.00000 -0.00287 -0.00285 -2.69667 D24 0.44060 -0.00022 0.00000 -0.00583 -0.00580 0.43480 D25 -0.99434 -0.00016 0.00000 -0.01801 -0.01794 -1.01227 D26 0.94925 0.00046 0.00000 -0.01342 -0.01343 0.93582 D27 3.05914 0.00008 0.00000 -0.01753 -0.01747 3.04167 D28 -3.11248 -0.00040 0.00000 -0.02553 -0.02548 -3.13796 D29 -1.16889 0.00022 0.00000 -0.02093 -0.02097 -1.18986 D30 0.94100 -0.00016 0.00000 -0.02504 -0.02501 0.91599 D31 1.11403 -0.00044 0.00000 -0.01812 -0.01807 1.09596 D32 3.05762 0.00017 0.00000 -0.01353 -0.01356 3.04406 D33 -1.11568 -0.00021 0.00000 -0.01764 -0.01760 -1.13327 D34 -1.82802 0.00025 0.00000 0.01162 0.01160 -1.81641 D35 1.15157 0.00014 0.00000 0.00366 0.00366 1.15523 D36 -0.02120 -0.00001 0.00000 0.00682 0.00684 -0.01437 D37 2.95838 -0.00013 0.00000 -0.00114 -0.00110 2.95728 D38 2.71480 0.00028 0.00000 0.00308 0.00310 2.71790 D39 -0.58880 0.00017 0.00000 -0.00487 -0.00484 -0.59364 D40 -1.16391 0.00013 0.00000 -0.01174 -0.01165 -1.17555 D41 3.01223 0.00037 0.00000 -0.00786 -0.00780 3.00442 D42 0.99509 0.00006 0.00000 -0.00873 -0.00867 0.98642 D43 0.59583 -0.00026 0.00000 -0.01057 -0.01053 0.58530 D44 -1.51122 -0.00003 0.00000 -0.00669 -0.00669 -1.51791 D45 2.75483 -0.00033 0.00000 -0.00756 -0.00755 2.74728 D46 -2.93955 0.00010 0.00000 -0.01030 -0.01024 -2.94979 D47 1.23659 0.00033 0.00000 -0.00643 -0.00640 1.23019 D48 -0.78055 0.00003 0.00000 -0.00730 -0.00726 -0.78781 D49 -1.14329 -0.00011 0.00000 -0.00035 -0.00031 -1.14360 D50 1.82737 0.00002 0.00000 0.00342 0.00346 1.83083 D51 -2.94666 -0.00009 0.00000 -0.00641 -0.00642 -2.95308 D52 0.02401 0.00004 0.00000 -0.00264 -0.00265 0.02136 D53 0.59093 -0.00016 0.00000 -0.00746 -0.00748 0.58345 D54 -2.72159 -0.00004 0.00000 -0.00369 -0.00371 -2.72530 D55 -2.93822 -0.00059 0.00000 -0.02409 -0.02412 -2.96233 D56 -0.92035 -0.00072 0.00000 -0.02666 -0.02667 -0.94703 D57 1.23133 -0.00047 0.00000 -0.01903 -0.01912 1.21221 D58 1.58090 -0.00006 0.00000 -0.01265 -0.01263 1.56827 D59 -2.68443 -0.00019 0.00000 -0.01522 -0.01519 -2.69962 D60 -0.53274 0.00006 0.00000 -0.00759 -0.00764 -0.54038 D61 -1.17906 -0.00009 0.00000 -0.01304 -0.01304 -1.19210 D62 0.83880 -0.00022 0.00000 -0.01561 -0.01560 0.82320 D63 2.99049 0.00003 0.00000 -0.00798 -0.00805 2.98244 D64 0.00890 -0.00011 0.00000 -0.00829 -0.00831 0.00059 D65 -3.12411 -0.00010 0.00000 -0.01087 -0.01090 -3.13501 D66 -1.95474 0.00016 0.00000 -0.00419 -0.00415 -1.95889 D67 1.19544 0.00017 0.00000 -0.00678 -0.00675 1.18869 D68 2.69445 0.00001 0.00000 -0.01757 -0.01753 2.67691 D69 -0.43856 0.00002 0.00000 -0.02016 -0.02013 -0.45869 D70 -0.01684 0.00031 0.00000 0.01331 0.01331 -0.00353 D71 -2.98829 0.00023 0.00000 0.00963 0.00963 -2.97865 D72 2.96343 0.00017 0.00000 0.00536 0.00537 2.96880 D73 -0.00801 0.00009 0.00000 0.00168 0.00169 -0.00632 D74 -0.04365 -0.00004 0.00000 0.01410 0.01410 -0.02954 D75 2.04358 0.00030 0.00000 0.01423 0.01426 2.05784 D76 -2.20929 0.00018 0.00000 0.01814 0.01818 -2.19111 D77 -2.13720 -0.00038 0.00000 0.01193 0.01192 -2.12528 D78 -0.04997 -0.00004 0.00000 0.01206 0.01207 -0.03790 D79 1.98035 -0.00016 0.00000 0.01597 0.01600 1.99634 D80 2.11465 -0.00013 0.00000 0.01472 0.01471 2.12936 D81 -2.08131 0.00022 0.00000 0.01484 0.01487 -2.06645 D82 -0.05100 0.00009 0.00000 0.01876 0.01879 -0.03221 D83 0.01062 0.00003 0.00000 -0.00386 -0.00388 0.00674 D84 -3.12531 0.00019 0.00000 -0.00150 -0.00152 -3.12683 D85 -0.01205 0.00004 0.00000 0.00742 0.00745 -0.00460 D86 3.12275 0.00004 0.00000 0.00946 0.00949 3.13225 Item Value Threshold Converged? Maximum Force 0.007011 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.063064 0.001800 NO RMS Displacement 0.014485 0.001200 NO Predicted change in Energy=-2.078203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714245 0.272715 0.183456 2 6 0 0.955330 -0.379835 -0.783532 3 6 0 -0.085348 1.568839 0.794928 4 6 0 -1.167223 -0.728051 -0.641976 5 6 0 0.873413 0.912529 -1.298357 6 1 0 1.068883 1.106792 -2.363897 7 6 0 0.339716 1.915270 -0.484496 8 1 0 0.116187 2.909137 -0.901388 9 1 0 -0.669680 2.287174 1.393096 10 1 0 1.204806 -1.224698 -1.445964 11 6 0 0.625962 0.501741 1.554383 12 1 0 1.449089 0.993757 2.144441 13 1 0 -0.069078 0.039168 2.305000 14 6 0 1.229851 -0.580413 0.670906 15 1 0 2.347879 -0.582562 0.805772 16 1 0 0.866891 -1.591391 0.995811 17 6 0 -2.464097 1.206776 -0.700039 18 8 0 -2.351591 0.763366 -2.034554 19 6 0 -1.574608 -0.410935 -2.038953 20 8 0 -3.127016 2.215594 -0.518922 21 8 0 -1.389477 -0.932201 -3.127199 22 1 0 -0.953286 -1.759164 -0.348770 23 1 0 -1.985854 0.163953 1.236253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.913334 0.000000 3 C 2.169594 2.715120 0.000000 4 C 1.407872 2.155579 2.917336 0.000000 5 C 3.049771 1.393542 2.394120 2.699358 0.000000 6 H 3.863999 2.172673 3.394689 3.366278 1.100601 7 C 2.713467 2.394976 1.391984 3.046771 1.397388 8 H 3.387933 3.396378 2.171290 3.865692 2.171962 9 H 2.571456 3.806744 1.102385 3.671600 3.393332 10 H 3.663075 1.102202 3.806566 2.553346 2.167798 11 C 2.721849 2.520219 1.490447 3.090614 2.892767 12 H 3.791048 3.271633 2.122830 4.192115 3.491541 13 H 2.694822 3.280854 2.149529 3.237162 3.825602 14 C 3.103729 1.493647 2.522780 2.737045 2.496782 15 H 4.197573 2.122776 3.247959 3.804350 2.972659 16 H 3.285890 2.154473 3.306686 2.750513 3.396008 17 C 1.488392 3.770515 2.832748 2.329981 3.403460 18 O 2.359347 3.715870 3.713571 2.359306 3.311327 19 C 2.329372 2.824471 3.764077 1.489318 2.879730 20 O 2.502806 4.844772 3.375831 3.538499 4.278893 21 O 3.538041 3.360952 4.831048 2.503479 3.445049 22 H 2.234022 2.394657 3.624496 1.093130 3.372905 23 H 1.092695 3.609127 2.404245 2.234630 3.893587 6 7 8 9 10 6 H 0.000000 7 C 2.171974 0.000000 8 H 2.508986 1.100698 0.000000 9 H 4.304753 2.163918 2.503813 0.000000 10 H 2.509367 3.395910 4.309321 4.889499 0.000000 11 C 3.989384 2.497404 3.476526 2.211893 3.509663 12 H 4.525754 2.998534 3.836976 2.593575 4.227555 13 H 4.922741 3.386467 4.307199 2.499164 4.158109 14 C 3.476004 2.890628 3.986140 3.514660 2.212886 15 H 3.812683 3.454949 4.481830 4.205472 2.605622 16 H 4.313773 3.842642 4.941424 4.190722 2.492171 17 C 3.906452 2.899964 3.097812 2.961149 4.464227 18 O 3.453411 3.312506 3.460972 4.110912 4.116649 19 C 3.065473 3.390015 3.895602 4.458435 2.956179 20 O 4.715818 3.479886 3.338509 3.114391 5.608895 21 O 3.283847 4.252303 4.687977 5.596029 3.105223 22 H 4.045196 3.897659 4.821016 4.414451 2.479284 23 H 4.814711 3.381769 4.064987 2.502994 4.393512 11 12 13 14 15 11 C 0.000000 12 H 1.125960 0.000000 13 H 1.122712 1.800514 0.000000 14 C 1.521930 2.167345 2.177467 0.000000 15 H 2.168208 2.254914 2.911342 1.126135 0.000000 16 H 2.179737 2.888130 2.291013 1.122221 1.801992 17 C 3.889467 4.842465 4.016178 4.326521 5.350169 18 O 4.670625 5.653517 4.956416 4.685294 5.653670 19 C 4.311328 5.349457 4.619431 3.903466 4.848486 20 O 4.617437 5.433887 4.697057 5.311839 6.289591 21 O 5.294845 6.289432 5.674134 4.627119 5.436757 22 H 3.350777 4.423356 3.325405 2.682402 3.689857 23 H 2.652714 3.648591 2.198140 3.348799 4.418578 16 17 18 19 20 16 H 0.000000 17 C 4.669168 0.000000 18 O 5.008655 1.410745 0.000000 19 C 4.069913 2.280541 1.408085 0.000000 20 O 5.721787 1.220647 2.237720 3.408682 0.000000 21 O 4.746045 3.408979 2.234834 1.220767 4.441932 22 H 2.269161 3.347049 3.340701 2.249552 4.533515 23 H 3.358154 2.250649 3.345331 3.350610 2.931232 21 22 23 21 O 0.000000 22 H 2.931518 0.000000 23 H 4.538384 2.697568 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 -0.281479 -0.708964 -1.025422 2 6 0 1.307012 1.355588 0.279122 3 6 0 1.295830 -1.359274 0.314851 4 6 0 -0.274621 0.698884 -1.029961 5 6 0 0.845197 0.712878 1.426122 6 1 0 0.347229 1.280478 2.226859 7 6 0 0.841861 -0.684385 1.444477 8 1 0 0.346269 -1.228246 2.263098 9 1 0 1.141684 -2.447191 0.225803 10 1 0 1.164410 2.441785 0.157921 11 6 0 2.390705 -0.777623 -0.512412 12 1 0 3.367703 -1.156932 -0.100847 13 1 0 2.319638 -1.162003 -1.564877 14 6 0 2.413439 0.744132 -0.516443 15 1 0 3.384946 1.097705 -0.069968 16 1 0 2.387865 1.127986 -1.570664 17 6 0 -1.472642 -1.137971 -0.242865 18 8 0 -2.155383 0.008182 0.215829 19 6 0 -1.460162 1.142535 -0.245273 20 8 0 -1.959649 -2.215507 0.059986 21 8 0 -1.931784 2.226338 0.060041 22 1 0 0.141492 1.338515 -1.812684 23 1 0 0.142436 -1.358993 -1.794669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571486 0.8590423 0.6513066 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6526569997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001284 0.001108 -0.003511 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514500910313E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9989 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 0.000095792 0.000551735 0.000295025 2 6 0.000932545 0.000027196 0.001952412 3 6 0.000164079 -0.000256433 0.000485820 4 6 0.000152059 -0.000905226 0.000241084 5 6 0.000008909 -0.000328204 0.000015601 6 1 0.000008263 0.000007944 -0.000027804 7 6 0.000320499 0.000130357 -0.000579114 8 1 -0.000077798 -0.000070462 -0.000081780 9 1 -0.000148931 -0.000252542 0.000089465 10 1 0.000026194 0.000146094 -0.000185940 11 6 -0.000280658 0.000041637 0.001010140 12 1 -0.000050639 0.000324390 0.000003262 13 1 0.000213245 -0.000053665 0.000240832 14 6 -0.000713634 0.000301216 -0.002688140 15 1 -0.000076980 -0.000227991 -0.000188918 16 1 -0.000183097 0.000210732 -0.000045597 17 6 0.000090243 -0.000330117 -0.000768058 18 8 -0.000537171 0.001090912 0.000709881 19 6 0.000054929 0.000014309 -0.000409052 20 8 0.000276642 -0.000519195 -0.000504889 21 8 -0.000241991 0.000042357 0.000260349 22 1 0.000223366 0.000036573 0.000213769 23 1 -0.000255866 0.000018383 -0.000038347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688140 RMS 0.000539899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027926 RMS 0.000270099 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 21 22 23 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08532 -0.00513 0.00378 0.00765 0.01010 Eigenvalues --- 0.01057 0.01485 0.01542 0.01804 0.02192 Eigenvalues --- 0.02460 0.02820 0.03070 0.03100 0.03207 Eigenvalues --- 0.03340 0.03576 0.03742 0.03784 0.03844 Eigenvalues --- 0.04092 0.04339 0.04658 0.04740 0.05374 Eigenvalues --- 0.05893 0.06376 0.06628 0.06877 0.07316 Eigenvalues --- 0.08339 0.09525 0.10065 0.10313 0.10444 Eigenvalues --- 0.12100 0.13436 0.15618 0.17630 0.22558 Eigenvalues --- 0.23890 0.29830 0.30898 0.32718 0.32863 Eigenvalues --- 0.38829 0.39110 0.39883 0.40096 0.40123 Eigenvalues --- 0.40536 0.40572 0.40874 0.41151 0.42020 Eigenvalues --- 0.44656 0.45810 0.46477 0.60168 0.75847 Eigenvalues --- 0.84417 0.94769 0.97028 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D54 1 0.62628 0.56502 0.18992 -0.13392 -0.12053 D12 D68 D69 A23 D38 1 -0.11888 0.11573 0.11150 -0.11038 0.10839 RFO step: Lambda0=4.768493718D-09 Lambda=-5.13653392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07851030 RMS(Int)= 0.00256724 Iteration 2 RMS(Cart)= 0.00346885 RMS(Int)= 0.00066086 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00066084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09994 -0.00006 0.00000 0.01305 0.01292 4.11286 R2 2.66049 0.00017 0.00000 0.00547 0.00408 2.66457 R3 2.81265 0.00020 0.00000 0.00039 0.00033 2.81298 R4 2.06489 0.00002 0.00000 -0.00045 -0.00045 2.06445 R5 4.07345 0.00011 0.00000 -0.01505 -0.01555 4.05791 R6 2.63341 -0.00037 0.00000 -0.00295 -0.00255 2.63086 R7 2.08286 0.00001 0.00000 0.00133 0.00133 2.08419 R8 2.82258 -0.00203 0.00000 -0.03172 -0.03166 2.79092 R9 2.63047 0.00068 0.00000 0.00544 0.00582 2.63629 R10 2.08321 -0.00004 0.00000 -0.00140 -0.00140 2.08180 R11 2.81654 -0.00006 0.00000 -0.00326 -0.00312 2.81341 R12 2.81440 0.00045 0.00000 0.01312 0.01297 2.82738 R13 2.06572 0.00007 0.00000 0.00132 0.00132 2.06703 R14 2.07983 0.00003 0.00000 0.00023 0.00023 2.08007 R15 2.64068 -0.00009 0.00000 -0.00165 -0.00084 2.63984 R16 2.08002 -0.00002 0.00000 -0.00060 -0.00060 2.07942 R17 2.12776 0.00011 0.00000 0.00163 0.00163 2.12939 R18 2.12162 0.00005 0.00000 -0.00205 -0.00205 2.11956 R19 2.87603 0.00077 0.00000 0.01355 0.01375 2.88978 R20 2.12809 -0.00010 0.00000 -0.00092 -0.00092 2.12716 R21 2.12069 -0.00014 0.00000 0.00134 0.00134 2.12203 R22 2.66592 -0.00108 0.00000 -0.01815 -0.01783 2.64809 R23 2.30669 -0.00065 0.00000 -0.00169 -0.00169 2.30500 R24 2.66089 0.00036 0.00000 0.00731 0.00758 2.66847 R25 2.30691 -0.00029 0.00000 -0.00284 -0.00284 2.30408 A1 1.87358 -0.00006 0.00000 0.00977 0.00742 1.88100 A2 1.74227 0.00024 0.00000 -0.02298 -0.02170 1.72057 A3 1.54533 -0.00007 0.00000 0.00239 0.00318 1.54852 A4 1.86902 -0.00017 0.00000 0.00060 0.00081 1.86983 A5 2.20274 0.00008 0.00000 0.00240 0.00236 2.20510 A6 2.10500 0.00006 0.00000 0.00133 0.00124 2.10623 A7 1.68725 0.00017 0.00000 -0.01399 -0.01432 1.67293 A8 1.70976 0.00000 0.00000 0.00552 0.00601 1.71577 A9 1.66628 -0.00020 0.00000 -0.00215 -0.00244 1.66384 A10 2.09687 -0.00018 0.00000 -0.00079 -0.00043 2.09644 A11 2.08872 0.00009 0.00000 0.01299 0.01213 2.10085 A12 2.02717 0.00010 0.00000 -0.00779 -0.00728 2.01989 A13 1.68997 -0.00001 0.00000 0.00347 0.00316 1.69313 A14 1.71555 -0.00012 0.00000 -0.01094 -0.01062 1.70493 A15 1.64507 0.00005 0.00000 0.00273 0.00253 1.64759 A16 2.09258 0.00009 0.00000 0.00166 0.00203 2.09461 A17 2.09531 -0.00007 0.00000 -0.00192 -0.00274 2.09258 A18 2.02975 0.00001 0.00000 0.00199 0.00251 2.03226 A19 1.88206 0.00002 0.00000 -0.01276 -0.01542 1.86664 A20 1.86743 -0.00028 0.00000 -0.00952 -0.00929 1.85815 A21 2.20098 0.00004 0.00000 0.00269 0.00241 2.20339 A22 1.74503 0.00013 0.00000 0.06335 0.06474 1.80977 A23 1.54807 -0.00003 0.00000 -0.01031 -0.00913 1.53895 A24 2.10131 0.00020 0.00000 -0.01069 -0.01116 2.09015 A25 2.10705 0.00001 0.00000 0.00005 0.00044 2.10749 A26 2.06322 -0.00003 0.00000 -0.00493 -0.00578 2.05745 A27 2.10022 0.00001 0.00000 0.00341 0.00372 2.10394 A28 2.06390 0.00000 0.00000 0.00374 0.00293 2.06683 A29 2.10695 0.00006 0.00000 -0.00189 -0.00147 2.10548 A30 2.10007 -0.00007 0.00000 -0.00295 -0.00268 2.09739 A31 1.87870 0.00004 0.00000 -0.01002 -0.00923 1.86947 A32 1.91793 0.00038 0.00000 0.02134 0.02193 1.93987 A33 1.98521 -0.00080 0.00000 -0.02517 -0.02719 1.95802 A34 1.85693 -0.00018 0.00000 -0.00534 -0.00566 1.85127 A35 1.90164 0.00040 0.00000 0.01623 0.01617 1.91782 A36 1.91855 0.00019 0.00000 0.00384 0.00498 1.92353 A37 1.97888 0.00082 0.00000 0.02577 0.02346 2.00234 A38 1.87480 -0.00048 0.00000 -0.00756 -0.00716 1.86764 A39 1.92139 -0.00015 0.00000 -0.00537 -0.00443 1.91695 A40 1.90262 -0.00003 0.00000 0.00456 0.00502 1.90764 A41 1.92214 -0.00035 0.00000 -0.01911 -0.01823 1.90391 A42 1.85950 0.00015 0.00000 0.00075 0.00038 1.85988 A43 1.90084 0.00053 0.00000 0.00937 0.00898 1.90982 A44 2.35208 0.00021 0.00000 0.00462 0.00480 2.35687 A45 2.03022 -0.00075 0.00000 -0.01406 -0.01386 2.01636 A46 1.88503 -0.00017 0.00000 -0.00359 -0.00369 1.88134 A47 1.90243 0.00010 0.00000 0.00308 0.00259 1.90502 A48 2.35149 0.00001 0.00000 -0.00197 -0.00173 2.34976 A49 2.02926 -0.00010 0.00000 -0.00113 -0.00088 2.02837 D1 0.99496 -0.00001 0.00000 -0.09834 -0.09848 0.89648 D2 3.11817 0.00005 0.00000 -0.09829 -0.09805 3.02012 D3 -1.11647 0.00005 0.00000 -0.09743 -0.09667 -1.21313 D4 -0.95109 0.00010 0.00000 -0.09273 -0.09282 -1.04391 D5 1.17213 0.00016 0.00000 -0.09268 -0.09239 1.07973 D6 -3.06252 0.00016 0.00000 -0.09182 -0.09101 3.12966 D7 -3.05996 0.00003 0.00000 -0.09283 -0.09314 3.13008 D8 -0.93675 0.00010 0.00000 -0.09278 -0.09271 -1.02946 D9 1.11179 0.00010 0.00000 -0.09193 -0.09133 1.02047 D10 0.00939 -0.00019 0.00000 0.11322 0.11307 0.12246 D11 -1.85433 -0.00023 0.00000 0.05102 0.05044 -1.80389 D12 1.78677 -0.00019 0.00000 0.09045 0.08966 1.87643 D13 1.86716 -0.00001 0.00000 0.09163 0.09201 1.95917 D14 0.00343 -0.00005 0.00000 0.02943 0.02938 0.03282 D15 -2.63865 -0.00001 0.00000 0.06885 0.06860 -2.57004 D16 -1.75832 -0.00009 0.00000 0.10103 0.10168 -1.65664 D17 2.66114 -0.00013 0.00000 0.03884 0.03906 2.70020 D18 0.01906 -0.00009 0.00000 0.07826 0.07828 0.09734 D19 1.94324 0.00000 0.00000 -0.01792 -0.01968 1.92356 D20 -1.20848 -0.00003 0.00000 -0.02652 -0.02795 -1.23644 D21 -0.00638 0.00002 0.00000 -0.01957 -0.01940 -0.02578 D22 3.12508 -0.00001 0.00000 -0.02817 -0.02767 3.09741 D23 -2.69667 0.00008 0.00000 -0.02872 -0.02880 -2.72546 D24 0.43480 0.00005 0.00000 -0.03732 -0.03707 0.39773 D25 -1.01227 0.00001 0.00000 -0.10552 -0.10524 -1.11752 D26 0.93582 -0.00023 0.00000 -0.09366 -0.09361 0.84221 D27 3.04167 -0.00002 0.00000 -0.10158 -0.10121 2.94046 D28 -3.13796 0.00016 0.00000 -0.10263 -0.10273 3.04250 D29 -1.18986 -0.00009 0.00000 -0.09077 -0.09109 -1.28095 D30 0.91599 0.00012 0.00000 -0.09869 -0.09869 0.81730 D31 1.09596 0.00010 0.00000 -0.09519 -0.09583 1.00013 D32 3.04406 -0.00015 0.00000 -0.08333 -0.08420 2.95986 D33 -1.13327 0.00006 0.00000 -0.09125 -0.09180 -1.22507 D34 -1.81641 -0.00005 0.00000 0.01578 0.01520 -1.80121 D35 1.15523 -0.00007 0.00000 0.00632 0.00516 1.16039 D36 -0.01437 0.00000 0.00000 0.01338 0.01330 -0.00106 D37 2.95728 -0.00001 0.00000 0.00393 0.00326 2.96054 D38 2.71790 0.00006 0.00000 0.02382 0.02416 2.74206 D39 -0.59364 0.00004 0.00000 0.01436 0.01412 -0.57952 D40 -1.17555 -0.00008 0.00000 -0.07877 -0.07858 -1.25413 D41 3.00442 -0.00023 0.00000 -0.09524 -0.09462 2.90980 D42 0.98642 -0.00006 0.00000 -0.08912 -0.08886 0.89757 D43 0.58530 0.00002 0.00000 -0.09373 -0.09439 0.49091 D44 -1.51791 -0.00014 0.00000 -0.11019 -0.11043 -1.62834 D45 2.74728 0.00004 0.00000 -0.10407 -0.10466 2.64261 D46 -2.94979 0.00001 0.00000 -0.08235 -0.08267 -3.03246 D47 1.23019 -0.00014 0.00000 -0.09881 -0.09871 1.13148 D48 -0.78781 0.00003 0.00000 -0.09269 -0.09294 -0.88076 D49 -1.14360 -0.00003 0.00000 -0.00294 -0.00180 -1.14540 D50 1.83083 -0.00010 0.00000 -0.01063 -0.01008 1.82075 D51 -2.95308 0.00009 0.00000 0.00742 0.00827 -2.94481 D52 0.02136 0.00003 0.00000 -0.00028 -0.00001 0.02134 D53 0.58345 0.00001 0.00000 0.00197 0.00249 0.58594 D54 -2.72530 -0.00006 0.00000 -0.00573 -0.00580 -2.73110 D55 -2.96233 0.00005 0.00000 -0.08014 -0.08035 -3.04268 D56 -0.94703 0.00006 0.00000 -0.08080 -0.08077 -1.02780 D57 1.21221 0.00001 0.00000 -0.07766 -0.07753 1.13468 D58 1.56827 0.00004 0.00000 -0.08549 -0.08506 1.48321 D59 -2.69962 0.00005 0.00000 -0.08616 -0.08548 -2.78510 D60 -0.54038 0.00001 0.00000 -0.08302 -0.08224 -0.62261 D61 -1.19210 -0.00006 0.00000 -0.09072 -0.09059 -1.28270 D62 0.82320 -0.00005 0.00000 -0.09139 -0.09101 0.73218 D63 2.98244 -0.00009 0.00000 -0.08825 -0.08777 2.89467 D64 0.00059 0.00006 0.00000 -0.03023 -0.03059 -0.02999 D65 -3.13501 0.00011 0.00000 -0.02625 -0.02693 3.12125 D66 -1.95889 0.00007 0.00000 -0.03878 -0.03700 -1.99589 D67 1.18869 0.00013 0.00000 -0.03480 -0.03334 1.15535 D68 2.67691 -0.00002 0.00000 -0.06238 -0.06212 2.61479 D69 -0.45869 0.00003 0.00000 -0.05839 -0.05846 -0.51715 D70 -0.00353 0.00000 0.00000 0.03599 0.03612 0.03259 D71 -2.97865 0.00005 0.00000 0.04355 0.04425 -2.93440 D72 2.96880 -0.00002 0.00000 0.02623 0.02577 2.99457 D73 -0.00632 0.00003 0.00000 0.03380 0.03390 0.02758 D74 -0.02954 0.00010 0.00000 0.12174 0.12175 0.09221 D75 2.05784 0.00000 0.00000 0.13188 0.13161 2.18945 D76 -2.19111 -0.00004 0.00000 0.12458 0.12465 -2.06646 D77 -2.12528 0.00028 0.00000 0.13942 0.13986 -1.98542 D78 -0.03790 0.00019 0.00000 0.14956 0.14972 0.11182 D79 1.99634 0.00015 0.00000 0.14226 0.14276 2.13910 D80 2.12936 0.00015 0.00000 0.13438 0.13442 2.26378 D81 -2.06645 0.00006 0.00000 0.14452 0.14428 -1.92216 D82 -0.03221 0.00002 0.00000 0.13722 0.13732 0.10511 D83 0.00674 0.00001 0.00000 0.00049 -0.00004 0.00670 D84 -3.12683 0.00003 0.00000 0.00721 0.00635 -3.12048 D85 -0.00460 -0.00004 0.00000 0.01791 0.01854 0.01394 D86 3.13225 -0.00009 0.00000 0.01474 0.01563 -3.13531 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.309831 0.001800 NO RMS Displacement 0.078578 0.001200 NO Predicted change in Energy=-1.622650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683521 0.218575 0.181354 2 6 0 0.984306 -0.399636 -0.748873 3 6 0 -0.088207 1.579545 0.764099 4 6 0 -1.137228 -0.729142 -0.708353 5 6 0 0.918993 0.878574 -1.296700 6 1 0 1.148051 1.047545 -2.359984 7 6 0 0.347694 1.892246 -0.523693 8 1 0 0.097853 2.861758 -0.980271 9 1 0 -0.705571 2.297997 1.326510 10 1 0 1.266925 -1.258581 -1.380331 11 6 0 0.642410 0.561540 1.568073 12 1 0 1.496963 1.091530 2.076578 13 1 0 -0.003777 0.154960 2.389764 14 6 0 1.179003 -0.580305 0.703939 15 1 0 2.285964 -0.689153 0.876768 16 1 0 0.707075 -1.544098 1.034638 17 6 0 -2.496899 1.164518 -0.630703 18 8 0 -2.411107 0.810117 -1.983739 19 6 0 -1.583834 -0.330261 -2.079485 20 8 0 -3.203135 2.127766 -0.383355 21 8 0 -1.398091 -0.768245 -3.202105 22 1 0 -0.934367 -1.781181 -0.488080 23 1 0 -1.902996 0.061492 1.239948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.892197 0.000000 3 C 2.176432 2.712291 0.000000 4 C 1.410029 2.147352 2.932335 0.000000 5 C 3.064852 1.392193 2.398479 2.675621 0.000000 6 H 3.894019 2.171825 3.401654 3.332717 1.100723 7 C 2.724720 2.389290 1.395062 3.018405 1.396945 8 H 3.392504 3.387630 2.172905 3.807089 2.169659 9 H 2.567443 3.800016 1.101644 3.672950 3.396351 10 H 3.650477 1.102904 3.806562 2.551825 2.166906 11 C 2.729573 2.531598 1.488795 3.164662 2.895502 12 H 3.803867 3.235671 2.115071 4.243777 3.429052 13 H 2.775367 3.336904 2.163183 3.415359 3.868481 14 C 3.017507 1.476893 2.504873 2.716919 2.489677 15 H 4.130906 2.102581 3.285783 3.772592 3.008378 16 H 3.090317 2.137185 3.234626 2.665262 3.368884 17 C 1.488565 3.818288 2.814163 2.332527 3.491938 18 O 2.359434 3.810148 3.679469 2.370379 3.400923 19 C 2.328637 2.893213 3.737676 1.496184 2.887590 20 O 2.504622 4.904694 3.364517 3.540554 4.403025 21 O 3.535969 3.439481 4.791522 2.507664 3.422201 22 H 2.237945 2.378651 3.684890 1.093827 3.341123 23 H 1.092459 3.536179 2.413375 2.237717 3.881473 6 7 8 9 10 6 H 0.000000 7 C 2.173950 0.000000 8 H 2.509560 1.100381 0.000000 9 H 4.311587 2.167314 2.506902 0.000000 10 H 2.508399 3.392127 4.301624 4.885383 0.000000 11 C 3.990176 2.496622 3.475860 2.211490 3.520787 12 H 4.450478 2.953536 3.799413 2.620939 4.186425 13 H 4.968252 3.410268 4.323682 2.493117 4.222132 14 C 3.469651 2.882996 3.981614 3.496260 2.193620 15 H 3.845456 3.518779 4.565676 4.251425 2.541099 16 H 4.293545 3.790252 4.882886 4.103955 2.495401 17 C 4.036057 2.938154 3.120186 2.885188 4.538691 18 O 3.586857 3.303593 3.392796 4.010036 4.262808 19 C 3.072495 3.330290 3.771648 4.390887 3.078542 20 O 4.899670 3.561398 3.433887 3.031574 5.695853 21 O 3.238688 4.159312 4.511244 5.512692 3.265210 22 H 3.980223 3.890889 4.781696 4.470433 2.432059 23 H 4.820861 3.395246 4.095640 2.538360 4.319358 11 12 13 14 15 11 C 0.000000 12 H 1.126822 0.000000 13 H 1.121625 1.796516 0.000000 14 C 1.529205 2.186382 2.186685 0.000000 15 H 2.177935 2.287552 2.871341 1.125647 0.000000 16 H 2.173118 2.942124 2.286586 1.122931 1.802427 17 C 3.879878 4.825518 4.044513 4.282281 5.346432 18 O 4.690536 5.642551 5.035077 4.695293 5.700245 19 C 4.365335 5.365227 4.765103 3.929789 4.882988 20 O 4.587957 5.405181 4.670979 5.264883 6.297075 21 O 5.355984 6.301158 5.836559 4.683366 5.496883 22 H 3.493183 4.554262 3.591187 2.707276 3.664133 23 H 2.614729 3.649747 2.222127 3.193420 4.271154 16 17 18 19 20 16 H 0.000000 17 C 4.513912 0.000000 18 O 4.937204 1.401309 0.000000 19 C 4.052089 2.273109 1.412095 0.000000 20 O 5.548246 1.219753 2.219174 3.397189 0.000000 21 O 4.794128 3.399274 2.236481 1.219265 4.426107 22 H 2.251490 3.337512 3.336553 2.249343 4.520856 23 H 3.071245 2.251381 3.348249 3.357673 2.931716 21 22 23 21 O 0.000000 22 H 2.933771 0.000000 23 H 4.547002 2.705506 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 -0.265278 -0.710888 -0.999556 2 6 0 1.373120 1.369542 0.163315 3 6 0 1.260802 -1.327828 0.424284 4 6 0 -0.282877 0.698748 -1.027831 5 6 0 0.903082 0.848893 1.365891 6 1 0 0.446158 1.504641 2.122731 7 6 0 0.826774 -0.540351 1.490914 8 1 0 0.285092 -0.990622 2.336299 9 1 0 1.044660 -2.408002 0.413111 10 1 0 1.289870 2.449940 -0.042131 11 6 0 2.397572 -0.870472 -0.421345 12 1 0 3.345702 -1.194385 0.094270 13 1 0 2.394057 -1.386190 -1.417370 14 6 0 2.401537 0.646789 -0.612056 15 1 0 3.400846 1.058662 -0.297693 16 1 0 2.288631 0.879817 -1.704725 17 6 0 -1.468018 -1.149316 -0.239935 18 8 0 -2.172910 -0.023654 0.206918 19 6 0 -1.481361 1.123753 -0.239433 20 8 0 -1.959740 -2.227041 0.050783 21 8 0 -1.963634 2.199006 0.073376 22 1 0 0.087438 1.334017 -1.837621 23 1 0 0.195698 -1.367594 -1.740976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625752 0.8520560 0.6477705 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3891511910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.021930 -0.001286 0.001617 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505358306364E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9989 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 0.000143909 0.000264841 -0.001280093 2 6 -0.001860204 0.000643965 -0.009355240 3 6 -0.001689457 0.000831046 -0.002087532 4 6 -0.003550671 0.001892323 -0.001420439 5 6 -0.001101025 0.001609065 -0.001023500 6 1 0.000106073 0.000228724 0.000231860 7 6 -0.000886796 0.000446899 0.002654441 8 1 0.000402343 0.000436060 0.000242823 9 1 -0.000126448 0.000517494 0.000095048 10 1 0.000028449 0.000240320 -0.000936663 11 6 0.002931621 -0.001358373 -0.005030829 12 1 0.000558248 -0.001349865 -0.000703304 13 1 -0.000623479 -0.000033637 -0.000996678 14 6 0.001544923 -0.001429462 0.014263195 15 1 0.000496420 0.000406568 0.001647856 16 1 0.000409922 -0.000856460 0.000395504 17 6 0.000446719 0.000085105 0.004174452 18 8 0.004419761 -0.005853790 -0.005626934 19 6 0.000192254 0.000131353 0.002844421 20 8 -0.001814965 0.003620820 0.003206026 21 8 -0.000103223 -0.000591415 -0.001257249 22 1 0.000448126 0.000436939 0.000256765 23 1 -0.000372503 -0.000318519 -0.000293931 ------------------------------------------------------------------- Cartesian Forces: Max 0.014263195 RMS 0.002761894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011080542 RMS 0.001478678 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08471 0.00086 0.00149 0.00761 0.00969 Eigenvalues --- 0.01027 0.01495 0.01541 0.01786 0.02181 Eigenvalues --- 0.02301 0.02825 0.03067 0.03100 0.03210 Eigenvalues --- 0.03396 0.03582 0.03710 0.03759 0.03864 Eigenvalues --- 0.04055 0.04346 0.04640 0.04752 0.05305 Eigenvalues --- 0.05923 0.06358 0.06642 0.06859 0.07326 Eigenvalues --- 0.08420 0.09526 0.10122 0.10289 0.10443 Eigenvalues --- 0.12133 0.13489 0.15619 0.17966 0.22814 Eigenvalues --- 0.24160 0.29859 0.31234 0.32751 0.33590 Eigenvalues --- 0.38936 0.39274 0.39886 0.40096 0.40132 Eigenvalues --- 0.40551 0.40590 0.40879 0.41167 0.42114 Eigenvalues --- 0.44778 0.45873 0.46619 0.60433 0.76170 Eigenvalues --- 0.84706 0.94867 0.97115 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.63014 0.56209 0.18732 -0.14152 -0.12151 D68 D69 D54 A23 R9 1 0.11929 0.11467 -0.11285 -0.11080 -0.10885 RFO step: Lambda0=3.126532887D-06 Lambda=-1.57313014D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04694618 RMS(Int)= 0.00085049 Iteration 2 RMS(Cart)= 0.00119860 RMS(Int)= 0.00025147 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00025147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11286 -0.00010 0.00000 -0.01782 -0.01782 4.09504 R2 2.66457 0.00002 0.00000 -0.00239 -0.00275 2.66182 R3 2.81298 -0.00153 0.00000 0.00027 0.00027 2.81325 R4 2.06445 -0.00016 0.00000 0.00044 0.00044 2.06489 R5 4.05791 0.00066 0.00000 0.02027 0.02011 4.07802 R6 2.63086 0.00232 0.00000 0.00198 0.00205 2.63291 R7 2.08419 0.00036 0.00000 -0.00076 -0.00076 2.08343 R8 2.79092 0.01108 0.00000 0.02451 0.02451 2.81543 R9 2.63629 -0.00235 0.00000 -0.00365 -0.00356 2.63272 R10 2.08180 0.00046 0.00000 0.00112 0.00112 2.08293 R11 2.81341 0.00126 0.00000 0.00266 0.00275 2.81616 R12 2.82738 -0.00284 0.00000 -0.01048 -0.01054 2.81684 R13 2.06703 -0.00029 0.00000 -0.00115 -0.00115 2.06588 R14 2.08007 -0.00017 0.00000 -0.00007 -0.00007 2.08000 R15 2.63984 0.00058 0.00000 0.00039 0.00055 2.64039 R16 2.07942 0.00019 0.00000 0.00037 0.00037 2.07979 R17 2.12939 -0.00053 0.00000 -0.00085 -0.00085 2.12853 R18 2.11956 -0.00036 0.00000 0.00095 0.00095 2.12052 R19 2.88978 -0.00490 0.00000 -0.01150 -0.01140 2.87838 R20 2.12716 0.00070 0.00000 0.00032 0.00032 2.12748 R21 2.12203 0.00068 0.00000 -0.00028 -0.00028 2.12175 R22 2.64809 0.00664 0.00000 0.01407 0.01417 2.66226 R23 2.30500 0.00456 0.00000 0.00157 0.00157 2.30656 R24 2.66847 -0.00282 0.00000 -0.00638 -0.00632 2.66215 R25 2.30408 0.00135 0.00000 0.00226 0.00226 2.30634 A1 1.88100 0.00026 0.00000 0.00035 -0.00073 1.88028 A2 1.72057 -0.00114 0.00000 0.00674 0.00731 1.72788 A3 1.54852 0.00049 0.00000 0.00204 0.00241 1.55093 A4 1.86983 0.00072 0.00000 -0.00122 -0.00120 1.86864 A5 2.20510 -0.00048 0.00000 -0.00428 -0.00420 2.20090 A6 2.10623 -0.00013 0.00000 0.00146 0.00137 2.10760 A7 1.67293 -0.00064 0.00000 0.01215 0.01186 1.68480 A8 1.71577 0.00020 0.00000 -0.00057 -0.00015 1.71562 A9 1.66384 0.00041 0.00000 -0.01177 -0.01195 1.65189 A10 2.09644 0.00018 0.00000 -0.00377 -0.00374 2.09270 A11 2.10085 -0.00015 0.00000 -0.00280 -0.00283 2.09802 A12 2.01989 -0.00001 0.00000 0.00644 0.00648 2.02637 A13 1.69313 0.00025 0.00000 0.00125 0.00107 1.69420 A14 1.70493 0.00024 0.00000 0.00266 0.00296 1.70789 A15 1.64759 -0.00017 0.00000 0.00995 0.00974 1.65734 A16 2.09461 -0.00041 0.00000 0.00037 0.00037 2.09498 A17 2.09258 0.00021 0.00000 -0.00598 -0.00601 2.08657 A18 2.03226 0.00009 0.00000 0.00040 0.00036 2.03262 A19 1.86664 -0.00022 0.00000 0.00851 0.00733 1.87397 A20 1.85815 0.00138 0.00000 0.00745 0.00743 1.86558 A21 2.20339 -0.00027 0.00000 -0.00099 -0.00107 2.20231 A22 1.80977 -0.00096 0.00000 -0.04632 -0.04571 1.76406 A23 1.53895 0.00032 0.00000 0.00566 0.00622 1.54517 A24 2.09015 -0.00077 0.00000 0.00872 0.00844 2.09859 A25 2.10749 0.00034 0.00000 -0.00133 -0.00125 2.10624 A26 2.05745 -0.00013 0.00000 0.00686 0.00665 2.06409 A27 2.10394 -0.00015 0.00000 -0.00389 -0.00385 2.10010 A28 2.06683 0.00008 0.00000 -0.00435 -0.00453 2.06230 A29 2.10548 -0.00021 0.00000 0.00264 0.00272 2.10820 A30 2.09739 0.00016 0.00000 0.00285 0.00289 2.10027 A31 1.86947 -0.00027 0.00000 0.00261 0.00276 1.87223 A32 1.93987 -0.00169 0.00000 -0.01497 -0.01496 1.92491 A33 1.95802 0.00401 0.00000 0.02180 0.02171 1.97973 A34 1.85127 0.00106 0.00000 0.00733 0.00728 1.85854 A35 1.91782 -0.00183 0.00000 -0.01345 -0.01346 1.90436 A36 1.92353 -0.00144 0.00000 -0.00416 -0.00409 1.91944 A37 2.00234 -0.00395 0.00000 -0.01870 -0.01890 1.98344 A38 1.86764 0.00256 0.00000 0.01088 0.01083 1.87847 A39 1.91695 0.00097 0.00000 0.00090 0.00108 1.91803 A40 1.90764 -0.00007 0.00000 -0.00305 -0.00285 1.90479 A41 1.90391 0.00150 0.00000 0.01330 0.01326 1.91717 A42 1.85988 -0.00083 0.00000 -0.00256 -0.00261 1.85728 A43 1.90982 -0.00287 0.00000 -0.00658 -0.00671 1.90311 A44 2.35687 -0.00131 0.00000 -0.00452 -0.00446 2.35241 A45 2.01636 0.00418 0.00000 0.01118 0.01125 2.02761 A46 1.88134 0.00086 0.00000 0.00261 0.00253 1.88387 A47 1.90502 -0.00009 0.00000 -0.00135 -0.00155 1.90347 A48 2.34976 0.00016 0.00000 0.00139 0.00149 2.35125 A49 2.02837 -0.00007 0.00000 -0.00006 0.00004 2.02842 D1 0.89648 0.00051 0.00000 0.06655 0.06651 0.96299 D2 3.02012 0.00019 0.00000 0.06783 0.06783 3.08795 D3 -1.21313 0.00029 0.00000 0.07056 0.07059 -1.14254 D4 -1.04391 0.00011 0.00000 0.06506 0.06508 -0.97884 D5 1.07973 -0.00020 0.00000 0.06635 0.06639 1.14613 D6 3.12966 -0.00011 0.00000 0.06908 0.06916 -3.08437 D7 3.13008 0.00024 0.00000 0.06282 0.06279 -3.09032 D8 -1.02946 -0.00008 0.00000 0.06410 0.06410 -0.96535 D9 1.02047 0.00002 0.00000 0.06683 0.06687 1.08734 D10 0.12246 0.00027 0.00000 -0.07553 -0.07562 0.04684 D11 -1.80389 0.00086 0.00000 -0.03008 -0.03031 -1.83420 D12 1.87643 0.00040 0.00000 -0.06169 -0.06199 1.81444 D13 1.95917 -0.00061 0.00000 -0.06831 -0.06818 1.89098 D14 0.03282 -0.00002 0.00000 -0.02286 -0.02287 0.00994 D15 -2.57004 -0.00048 0.00000 -0.05447 -0.05456 -2.62460 D16 -1.65664 -0.00035 0.00000 -0.07645 -0.07622 -1.73285 D17 2.70020 0.00023 0.00000 -0.03101 -0.03091 2.66929 D18 0.09734 -0.00023 0.00000 -0.06262 -0.06259 0.03475 D19 1.92356 0.00004 0.00000 0.01391 0.01307 1.93662 D20 -1.23644 0.00028 0.00000 0.02010 0.01941 -1.21703 D21 -0.02578 0.00000 0.00000 0.01125 0.01133 -0.01445 D22 3.09741 0.00024 0.00000 0.01743 0.01767 3.11508 D23 -2.72546 -0.00011 0.00000 0.02066 0.02061 -2.70486 D24 0.39773 0.00014 0.00000 0.02684 0.02695 0.42468 D25 -1.11752 0.00033 0.00000 0.07333 0.07344 -1.04408 D26 0.84221 0.00137 0.00000 0.06506 0.06503 0.90724 D27 2.94046 0.00055 0.00000 0.07070 0.07083 3.01129 D28 3.04250 0.00026 0.00000 0.07450 0.07452 3.11702 D29 -1.28095 0.00130 0.00000 0.06622 0.06611 -1.21485 D30 0.81730 0.00048 0.00000 0.07187 0.07190 0.88920 D31 1.00013 0.00014 0.00000 0.07048 0.07040 1.07053 D32 2.95986 0.00118 0.00000 0.06220 0.06199 3.02185 D33 -1.22507 0.00036 0.00000 0.06785 0.06778 -1.15729 D34 -1.80121 -0.00008 0.00000 -0.01871 -0.01902 -1.82023 D35 1.16039 0.00028 0.00000 -0.00890 -0.00944 1.15095 D36 -0.00106 -0.00019 0.00000 -0.01276 -0.01279 -0.01385 D37 2.96054 0.00016 0.00000 -0.00295 -0.00320 2.95733 D38 2.74206 -0.00014 0.00000 -0.01172 -0.01162 2.73044 D39 -0.57952 0.00022 0.00000 -0.00191 -0.00203 -0.58156 D40 -1.25413 0.00025 0.00000 0.01858 0.01895 -1.23519 D41 2.90980 0.00101 0.00000 0.02652 0.02686 2.93666 D42 0.89757 0.00010 0.00000 0.02316 0.02346 0.92102 D43 0.49091 -0.00028 0.00000 0.02511 0.02505 0.51596 D44 -1.62834 0.00048 0.00000 0.03305 0.03297 -1.59537 D45 2.64261 -0.00043 0.00000 0.02970 0.02956 2.67217 D46 -3.03246 -0.00018 0.00000 0.02398 0.02404 -3.00842 D47 1.13148 0.00057 0.00000 0.03192 0.03195 1.16343 D48 -0.88076 -0.00033 0.00000 0.02856 0.02855 -0.85221 D49 -1.14540 0.00005 0.00000 -0.00232 -0.00178 -1.14718 D50 1.82075 0.00026 0.00000 0.00531 0.00560 1.82635 D51 -2.94481 -0.00028 0.00000 -0.00634 -0.00605 -2.95086 D52 0.02134 -0.00007 0.00000 0.00129 0.00133 0.02267 D53 0.58594 0.00004 0.00000 0.00881 0.00896 0.59489 D54 -2.73110 0.00025 0.00000 0.01644 0.01634 -2.71476 D55 -3.04268 -0.00037 0.00000 0.01764 0.01744 -3.02524 D56 -1.02780 -0.00015 0.00000 0.02002 0.01984 -1.00796 D57 1.13468 -0.00034 0.00000 0.01946 0.01912 1.15380 D58 1.48321 -0.00060 0.00000 0.01133 0.01154 1.49475 D59 -2.78510 -0.00038 0.00000 0.01372 0.01394 -2.77116 D60 -0.62261 -0.00056 0.00000 0.01315 0.01322 -0.60939 D61 -1.28270 -0.00018 0.00000 0.02589 0.02595 -1.25674 D62 0.73218 0.00004 0.00000 0.02828 0.02835 0.76053 D63 2.89467 -0.00014 0.00000 0.02772 0.02763 2.92230 D64 -0.02999 0.00013 0.00000 0.02778 0.02762 -0.00237 D65 3.12125 -0.00006 0.00000 0.02928 0.02896 -3.13298 D66 -1.99589 0.00026 0.00000 0.03496 0.03579 -1.96010 D67 1.15535 0.00006 0.00000 0.03647 0.03713 1.19248 D68 2.61479 0.00068 0.00000 0.05335 0.05354 2.66833 D69 -0.51715 0.00049 0.00000 0.05486 0.05487 -0.46228 D70 0.03259 -0.00034 0.00000 -0.01957 -0.01958 0.01301 D71 -2.93440 -0.00051 0.00000 -0.02715 -0.02691 -2.96131 D72 2.99457 0.00006 0.00000 -0.00951 -0.00975 2.98482 D73 0.02758 -0.00011 0.00000 -0.01708 -0.01708 0.01049 D74 0.09221 -0.00006 0.00000 -0.02996 -0.02994 0.06227 D75 2.18945 0.00053 0.00000 -0.03074 -0.03067 2.15878 D76 -2.06646 0.00034 0.00000 -0.02806 -0.02795 -2.09441 D77 -1.98542 -0.00107 0.00000 -0.03822 -0.03819 -2.02361 D78 0.11182 -0.00047 0.00000 -0.03900 -0.03892 0.07290 D79 2.13910 -0.00066 0.00000 -0.03632 -0.03621 2.10289 D80 2.26378 -0.00043 0.00000 -0.03672 -0.03677 2.22702 D81 -1.92216 0.00017 0.00000 -0.03751 -0.03750 -1.95966 D82 0.10511 -0.00002 0.00000 -0.03482 -0.03478 0.07033 D83 0.00670 0.00012 0.00000 0.00648 0.00622 0.01292 D84 -3.12048 -0.00003 0.00000 0.00178 0.00135 -3.11913 D85 0.01394 -0.00016 0.00000 -0.02095 -0.02064 -0.00670 D86 -3.13531 -0.00001 0.00000 -0.02214 -0.02169 3.12619 Item Value Threshold Converged? Maximum Force 0.011081 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.222776 0.001800 NO RMS Displacement 0.046912 0.001200 NO Predicted change in Energy=-9.075633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704060 0.248357 0.182666 2 6 0 0.969492 -0.380308 -0.772806 3 6 0 -0.096211 1.570130 0.785682 4 6 0 -1.156676 -0.733723 -0.665845 5 6 0 0.889755 0.909626 -1.293313 6 1 0 1.105010 1.100840 -2.355677 7 6 0 0.333836 1.912217 -0.494542 8 1 0 0.097656 2.897800 -0.923623 9 1 0 -0.698620 2.281584 1.373783 10 1 0 1.237938 -1.222997 -1.431080 11 6 0 0.643082 0.530529 1.556080 12 1 0 1.494782 1.046740 2.082243 13 1 0 -0.013162 0.100630 2.358393 14 6 0 1.199772 -0.587704 0.684467 15 1 0 2.311270 -0.663463 0.846610 16 1 0 0.764730 -1.572318 1.003711 17 6 0 -2.470337 1.191170 -0.677669 18 8 0 -2.360210 0.780708 -2.020848 19 6 0 -1.574544 -0.388133 -2.054321 20 8 0 -3.146958 2.186110 -0.472497 21 8 0 -1.395418 -0.886133 -3.154064 22 1 0 -0.942230 -1.771606 -0.397639 23 1 0 -1.962391 0.117505 1.236289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.907925 0.000000 3 C 2.167000 2.714557 0.000000 4 C 1.408574 2.157993 2.922200 0.000000 5 C 3.056742 1.393276 2.393871 2.698555 0.000000 6 H 3.880823 2.172014 3.395778 3.366954 1.100688 7 C 2.716627 2.395237 1.393176 3.041705 1.397236 8 H 3.389632 3.395414 2.173020 3.850683 2.171848 9 H 2.561969 3.804749 1.102237 3.669057 3.393907 10 H 3.663934 1.102503 3.807302 2.561084 2.165247 11 C 2.734038 2.521880 1.490248 3.126406 2.885066 12 H 3.805049 3.234764 2.118081 4.213343 3.432089 13 H 2.759483 3.316823 2.154007 3.339129 3.847687 14 C 3.063175 1.489861 2.519140 2.719836 2.499945 15 H 4.170745 2.122040 3.284603 3.784060 3.012405 16 H 3.175516 2.149146 3.265538 2.680011 3.384080 17 C 1.488708 3.782990 2.814512 2.330463 3.427609 18 O 2.359958 3.740653 3.691272 2.361786 3.332897 19 C 2.329378 2.848590 3.753116 1.490608 2.887228 20 O 2.503214 4.860232 3.357008 3.538931 4.312564 21 O 3.537809 3.393973 4.821075 2.504289 3.450965 22 H 2.235484 2.393981 3.644612 1.093217 3.368592 23 H 1.092693 3.588902 2.407445 2.234251 3.893723 6 7 8 9 10 6 H 0.000000 7 C 2.171835 0.000000 8 H 2.508906 1.100575 0.000000 9 H 4.307681 2.166342 2.508356 0.000000 10 H 2.504550 3.394712 4.305662 4.888722 0.000000 11 C 3.980010 2.491937 3.471367 2.213502 3.514518 12 H 4.455332 2.955785 3.796527 2.614913 4.190598 13 H 4.947038 3.397277 4.313707 2.489151 4.204443 14 C 3.478884 2.896465 3.993664 3.508826 2.209206 15 H 3.849996 3.513269 4.551528 4.243896 2.579339 16 H 4.306629 3.817383 4.913406 4.138950 2.504827 17 C 3.950567 2.901177 3.093164 2.921718 4.488556 18 O 3.496047 3.296635 3.424483 4.066575 4.160449 19 C 3.080239 3.371414 3.856434 4.432441 2.999247 20 O 4.775293 3.491623 3.352244 3.067935 5.636330 21 O 3.292055 4.230146 4.639212 5.569682 3.164920 22 H 4.034359 3.899781 4.812627 4.430083 2.474289 23 H 4.824740 3.389606 4.079099 2.509833 4.376518 11 12 13 14 15 11 C 0.000000 12 H 1.126371 0.000000 13 H 1.122129 1.801465 0.000000 14 C 1.523174 2.170763 2.178770 0.000000 15 H 2.170672 2.262352 2.876163 1.125815 0.000000 16 H 2.177585 2.925007 2.288893 1.122783 1.800689 17 C 3.888375 4.833232 4.055201 4.299942 5.350407 18 O 4.677261 5.636230 5.014867 4.675976 5.668392 19 C 4.335528 5.347035 4.706256 3.903539 4.857032 20 O 4.606569 5.419466 4.709972 5.284569 6.297013 21 O 5.324272 6.285552 5.768146 4.643101 5.458435 22 H 3.410288 4.475703 3.458923 2.675958 3.655325 23 H 2.657319 3.678472 2.249199 3.286503 4.361874 16 17 18 19 20 16 H 0.000000 17 C 4.574884 0.000000 18 O 4.944688 1.408807 0.000000 19 C 4.028158 2.278555 1.408752 0.000000 20 O 5.621946 1.220581 2.234171 3.406080 0.000000 21 O 4.735418 3.406343 2.234583 1.220461 4.438173 22 H 2.217479 3.345380 3.340627 2.249092 4.530999 23 H 3.216642 2.252554 3.347692 3.351747 2.932963 21 22 23 21 O 0.000000 22 H 2.930413 0.000000 23 H 4.539157 2.697997 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 -0.272452 -0.703124 -1.023799 2 6 0 1.323725 1.365052 0.253267 3 6 0 1.283815 -1.347845 0.339380 4 6 0 -0.282113 0.705409 -1.028564 5 6 0 0.862625 0.748999 1.414768 6 1 0 0.382858 1.338709 2.210745 7 6 0 0.834241 -0.647323 1.456559 8 1 0 0.323488 -1.168527 2.280419 9 1 0 1.110873 -2.433727 0.262711 10 1 0 1.197121 2.452159 0.120297 11 6 0 2.403993 -0.794853 -0.473171 12 1 0 3.364728 -1.132533 0.008155 13 1 0 2.391883 -1.237032 -1.504435 14 6 0 2.396794 0.725887 -0.558938 15 1 0 3.384471 1.121004 -0.190379 16 1 0 2.306874 1.046771 -1.631128 17 6 0 -1.461832 -1.145530 -0.245402 18 8 0 -2.154639 -0.010580 0.220048 19 6 0 -1.472298 1.132993 -0.239550 20 8 0 -1.942692 -2.228087 0.048985 21 8 0 -1.958061 2.210026 0.066327 22 1 0 0.118052 1.350912 -1.814896 23 1 0 0.163791 -1.346597 -1.791662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578137 0.8578795 0.6510121 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6171489274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.016797 0.000846 -0.003508 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514233857767E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9989 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 0.000355350 0.000387992 -0.000209511 2 6 -0.000153544 0.000312174 -0.000675548 3 6 -0.000108707 0.000010244 -0.000037712 4 6 -0.000522479 0.000035457 -0.000416554 5 6 -0.000026860 0.000052813 -0.000010523 6 1 -0.000023441 -0.000007788 0.000010729 7 6 -0.000118762 -0.000080427 -0.000004561 8 1 -0.000001301 -0.000004357 0.000005386 9 1 0.000037662 -0.000035794 0.000064391 10 1 -0.000109669 0.000017379 -0.000064921 11 6 0.000076271 -0.000128022 -0.000162502 12 1 -0.000023891 -0.000157119 0.000105911 13 1 -0.000128905 -0.000012017 -0.000147845 14 6 0.000100787 -0.000234777 0.000831150 15 1 0.000053137 0.000182712 0.000028826 16 1 0.000228570 -0.000098710 0.000134771 17 6 -0.000059681 -0.000065771 0.000329016 18 8 0.000236428 -0.000319147 -0.000100768 19 6 0.000118856 -0.000219720 0.000221530 20 8 0.000032867 0.000235718 0.000140011 21 8 -0.000004618 -0.000068692 -0.000081552 22 1 0.000141882 0.000092502 0.000091925 23 1 -0.000099952 0.000105349 -0.000051649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831150 RMS 0.000206721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817045 RMS 0.000110547 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 18 19 21 22 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08404 0.00078 0.00399 0.00770 0.01014 Eigenvalues --- 0.01091 0.01501 0.01526 0.01782 0.02168 Eigenvalues --- 0.02292 0.02815 0.03059 0.03081 0.03210 Eigenvalues --- 0.03402 0.03588 0.03709 0.03747 0.03841 Eigenvalues --- 0.04041 0.04346 0.04644 0.04742 0.05295 Eigenvalues --- 0.05876 0.06352 0.06637 0.06796 0.07331 Eigenvalues --- 0.08442 0.09537 0.10096 0.10287 0.10438 Eigenvalues --- 0.12123 0.13498 0.15623 0.17924 0.22843 Eigenvalues --- 0.24120 0.29883 0.31210 0.32785 0.33612 Eigenvalues --- 0.38934 0.39243 0.39885 0.40099 0.40130 Eigenvalues --- 0.40550 0.40588 0.40880 0.41158 0.42113 Eigenvalues --- 0.44778 0.45891 0.46591 0.60347 0.75978 Eigenvalues --- 0.84523 0.94876 0.97131 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62915 0.56371 0.18655 -0.13466 0.11567 D54 D12 A23 D38 D69 1 -0.11564 -0.11527 -0.10873 0.10741 0.10724 RFO step: Lambda0=2.061864541D-07 Lambda=-2.02434505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04384817 RMS(Int)= 0.00085201 Iteration 2 RMS(Cart)= 0.00117342 RMS(Int)= 0.00022562 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00022562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09504 -0.00029 0.00000 -0.01221 -0.01227 4.08277 R2 2.66182 0.00010 0.00000 -0.00067 -0.00097 2.66085 R3 2.81325 -0.00027 0.00000 0.00143 0.00139 2.81464 R4 2.06489 -0.00004 0.00000 0.00032 0.00032 2.06521 R5 4.07802 0.00004 0.00000 0.01082 0.01077 4.08879 R6 2.63291 -0.00001 0.00000 -0.00105 -0.00098 2.63193 R7 2.08343 0.00000 0.00000 -0.00066 -0.00066 2.08277 R8 2.81543 0.00082 0.00000 -0.00035 -0.00034 2.81509 R9 2.63272 -0.00005 0.00000 -0.00060 -0.00054 2.63218 R10 2.08293 -0.00001 0.00000 0.00015 0.00015 2.08308 R11 2.81616 0.00012 0.00000 -0.00026 -0.00024 2.81592 R12 2.81684 -0.00038 0.00000 -0.00307 -0.00310 2.81374 R13 2.06588 -0.00004 0.00000 -0.00084 -0.00084 2.06504 R14 2.08000 -0.00002 0.00000 -0.00006 -0.00006 2.07994 R15 2.64039 -0.00004 0.00000 0.00000 0.00014 2.64053 R16 2.07979 -0.00001 0.00000 -0.00001 -0.00001 2.07978 R17 2.12853 -0.00004 0.00000 -0.00061 -0.00061 2.12792 R18 2.12052 -0.00003 0.00000 0.00061 0.00061 2.12112 R19 2.87838 -0.00023 0.00000 0.00187 0.00190 2.88028 R20 2.12748 0.00004 0.00000 0.00029 0.00029 2.12777 R21 2.12175 0.00004 0.00000 -0.00052 -0.00052 2.12123 R22 2.66226 0.00031 0.00000 -0.00327 -0.00318 2.65908 R23 2.30656 0.00020 0.00000 -0.00054 -0.00054 2.30602 R24 2.66215 -0.00009 0.00000 0.00336 0.00345 2.66561 R25 2.30634 0.00010 0.00000 -0.00008 -0.00008 2.30626 A1 1.88028 0.00011 0.00000 -0.00511 -0.00590 1.87438 A2 1.72788 -0.00004 0.00000 0.01947 0.01988 1.74775 A3 1.55093 -0.00008 0.00000 -0.00487 -0.00455 1.54638 A4 1.86864 0.00003 0.00000 -0.00209 -0.00201 1.86663 A5 2.20090 0.00002 0.00000 0.00297 0.00294 2.20384 A6 2.10760 -0.00005 0.00000 -0.00474 -0.00477 2.10283 A7 1.68480 -0.00008 0.00000 0.00488 0.00486 1.68966 A8 1.71562 -0.00001 0.00000 -0.00655 -0.00633 1.70929 A9 1.65189 0.00007 0.00000 0.00455 0.00430 1.65620 A10 2.09270 0.00000 0.00000 0.00412 0.00418 2.09687 A11 2.09802 0.00003 0.00000 -0.00710 -0.00736 2.09066 A12 2.02637 -0.00003 0.00000 0.00174 0.00197 2.02834 A13 1.69420 -0.00010 0.00000 -0.00682 -0.00685 1.68735 A14 1.70789 -0.00001 0.00000 0.00231 0.00253 1.71042 A15 1.65734 0.00007 0.00000 -0.00029 -0.00056 1.65678 A16 2.09498 0.00000 0.00000 -0.00086 -0.00081 2.09417 A17 2.08657 0.00007 0.00000 0.00919 0.00895 2.09552 A18 2.03262 -0.00006 0.00000 -0.00634 -0.00613 2.02649 A19 1.87397 -0.00012 0.00000 0.00748 0.00667 1.88064 A20 1.86558 0.00015 0.00000 0.00304 0.00310 1.86868 A21 2.20231 -0.00004 0.00000 0.00165 0.00158 2.20389 A22 1.76406 -0.00006 0.00000 -0.03100 -0.03058 1.73348 A23 1.54517 0.00007 0.00000 0.00093 0.00125 1.54642 A24 2.09859 -0.00007 0.00000 0.00567 0.00550 2.10409 A25 2.10624 0.00001 0.00000 0.00020 0.00032 2.10656 A26 2.06409 -0.00003 0.00000 -0.00138 -0.00162 2.06247 A27 2.10010 0.00002 0.00000 0.00131 0.00142 2.10151 A28 2.06230 0.00004 0.00000 0.00158 0.00132 2.06363 A29 2.10820 -0.00003 0.00000 -0.00135 -0.00123 2.10697 A30 2.10027 -0.00001 0.00000 0.00003 0.00015 2.10043 A31 1.87223 0.00001 0.00000 0.00188 0.00217 1.87441 A32 1.92491 -0.00007 0.00000 -0.00183 -0.00153 1.92338 A33 1.97973 0.00015 0.00000 0.00132 0.00034 1.98007 A34 1.85854 0.00003 0.00000 -0.00169 -0.00183 1.85671 A35 1.90436 -0.00010 0.00000 0.00198 0.00232 1.90668 A36 1.91944 -0.00003 0.00000 -0.00171 -0.00147 1.91797 A37 1.98344 -0.00022 0.00000 0.00037 -0.00063 1.98281 A38 1.87847 0.00014 0.00000 -0.00367 -0.00339 1.87508 A39 1.91803 0.00010 0.00000 0.00337 0.00370 1.92173 A40 1.90479 -0.00001 0.00000 0.00044 0.00080 1.90559 A41 1.91717 0.00006 0.00000 -0.00140 -0.00117 1.91599 A42 1.85728 -0.00006 0.00000 0.00087 0.00072 1.85800 A43 1.90311 -0.00021 0.00000 0.00074 0.00061 1.90372 A44 2.35241 -0.00004 0.00000 0.00045 0.00051 2.35292 A45 2.02761 0.00025 0.00000 -0.00115 -0.00109 2.02652 A46 1.88387 0.00015 0.00000 0.00074 0.00075 1.88462 A47 1.90347 -0.00012 0.00000 -0.00229 -0.00240 1.90107 A48 2.35125 0.00005 0.00000 0.00145 0.00151 2.35276 A49 2.02842 0.00008 0.00000 0.00085 0.00091 2.02933 D1 0.96299 0.00008 0.00000 0.05416 0.05411 1.01711 D2 3.08795 0.00006 0.00000 0.05217 0.05222 3.14018 D3 -1.14254 0.00001 0.00000 0.04601 0.04626 -1.09628 D4 -0.97884 0.00003 0.00000 0.05007 0.05004 -0.92880 D5 1.14613 0.00000 0.00000 0.04808 0.04814 1.19427 D6 -3.08437 -0.00004 0.00000 0.04192 0.04218 -3.04218 D7 -3.09032 0.00009 0.00000 0.05432 0.05424 -3.03608 D8 -0.96535 0.00007 0.00000 0.05233 0.05234 -0.91301 D9 1.08734 0.00002 0.00000 0.04617 0.04638 1.13372 D10 0.04684 -0.00006 0.00000 -0.06155 -0.06157 -0.01473 D11 -1.83420 -0.00001 0.00000 -0.03099 -0.03115 -1.86536 D12 1.81444 -0.00009 0.00000 -0.05351 -0.05375 1.76069 D13 1.89098 -0.00005 0.00000 -0.04258 -0.04244 1.84854 D14 0.00994 0.00000 0.00000 -0.01202 -0.01203 -0.00209 D15 -2.62460 -0.00007 0.00000 -0.03454 -0.03462 -2.65922 D16 -1.73285 -0.00005 0.00000 -0.05236 -0.05213 -1.78499 D17 2.66929 0.00000 0.00000 -0.02180 -0.02172 2.64757 D18 0.03475 -0.00007 0.00000 -0.04432 -0.04431 -0.00956 D19 1.93662 0.00011 0.00000 0.01172 0.01116 1.94779 D20 -1.21703 0.00015 0.00000 0.01587 0.01542 -1.20161 D21 -0.01445 0.00000 0.00000 0.01021 0.01031 -0.00415 D22 3.11508 0.00004 0.00000 0.01437 0.01456 3.12964 D23 -2.70486 -0.00002 0.00000 0.01685 0.01682 -2.68804 D24 0.42468 0.00002 0.00000 0.02101 0.02107 0.44575 D25 -1.04408 0.00001 0.00000 0.05258 0.05261 -0.99147 D26 0.90724 0.00011 0.00000 0.04556 0.04555 0.95279 D27 3.01129 0.00005 0.00000 0.04890 0.04902 3.06031 D28 3.11702 0.00003 0.00000 0.04861 0.04855 -3.11762 D29 -1.21485 0.00013 0.00000 0.04159 0.04148 -1.17336 D30 0.88920 0.00007 0.00000 0.04493 0.04496 0.93416 D31 1.07053 0.00005 0.00000 0.04697 0.04671 1.11725 D32 3.02185 0.00015 0.00000 0.03996 0.03965 3.06150 D33 -1.15729 0.00008 0.00000 0.04330 0.04312 -1.11416 D34 -1.82023 0.00005 0.00000 -0.00402 -0.00426 -1.82449 D35 1.15095 0.00007 0.00000 -0.00308 -0.00337 1.14758 D36 -0.01385 -0.00001 0.00000 -0.00768 -0.00765 -0.02151 D37 2.95733 0.00001 0.00000 -0.00674 -0.00677 2.95057 D38 2.73044 0.00000 0.00000 -0.01084 -0.01067 2.71977 D39 -0.58156 0.00003 0.00000 -0.00990 -0.00979 -0.59134 D40 -1.23519 0.00007 0.00000 0.05423 0.05451 -1.18068 D41 2.93666 0.00012 0.00000 0.05602 0.05627 2.99293 D42 0.92102 0.00007 0.00000 0.05525 0.05535 0.97637 D43 0.51596 0.00002 0.00000 0.06137 0.06138 0.57734 D44 -1.59537 0.00008 0.00000 0.06316 0.06313 -1.53224 D45 2.67217 0.00002 0.00000 0.06239 0.06222 2.73439 D46 -3.00842 0.00005 0.00000 0.05895 0.05906 -2.94935 D47 1.16343 0.00010 0.00000 0.06073 0.06082 1.22425 D48 -0.85221 0.00004 0.00000 0.05996 0.05990 -0.79230 D49 -1.14718 -0.00006 0.00000 -0.00557 -0.00526 -1.15244 D50 1.82635 -0.00005 0.00000 -0.00381 -0.00356 1.82279 D51 -2.95086 0.00001 0.00000 -0.00382 -0.00378 -2.95464 D52 0.02267 0.00002 0.00000 -0.00206 -0.00208 0.02059 D53 0.59489 -0.00002 0.00000 -0.00792 -0.00806 0.58683 D54 -2.71476 -0.00001 0.00000 -0.00617 -0.00637 -2.72113 D55 -3.02524 -0.00001 0.00000 0.05823 0.05799 -2.96725 D56 -1.00796 0.00001 0.00000 0.05632 0.05623 -0.95173 D57 1.15380 0.00002 0.00000 0.05365 0.05337 1.20717 D58 1.49475 0.00005 0.00000 0.06453 0.06457 1.55931 D59 -2.77116 0.00006 0.00000 0.06263 0.06280 -2.70835 D60 -0.60939 0.00008 0.00000 0.05995 0.05995 -0.54945 D61 -1.25674 0.00001 0.00000 0.05949 0.05941 -1.19734 D62 0.76053 0.00002 0.00000 0.05759 0.05765 0.81818 D63 2.92230 0.00004 0.00000 0.05491 0.05479 2.97709 D64 -0.00237 0.00000 0.00000 0.01012 0.01002 0.00765 D65 -3.13298 -0.00004 0.00000 0.00879 0.00859 -3.12438 D66 -1.96010 0.00011 0.00000 0.01353 0.01405 -1.94605 D67 1.19248 0.00007 0.00000 0.01220 0.01262 1.20510 D68 2.66833 0.00008 0.00000 0.02969 0.02975 2.69808 D69 -0.46228 0.00004 0.00000 0.02836 0.02832 -0.43396 D70 0.01301 -0.00002 0.00000 -0.01585 -0.01585 -0.00284 D71 -2.96131 -0.00003 0.00000 -0.01746 -0.01740 -2.97872 D72 2.98482 0.00000 0.00000 -0.01502 -0.01508 2.96974 D73 0.01049 -0.00001 0.00000 -0.01663 -0.01663 -0.00614 D74 0.06227 -0.00008 0.00000 -0.08078 -0.08076 -0.01849 D75 2.15878 -0.00005 0.00000 -0.08490 -0.08491 2.07387 D76 -2.09441 -0.00010 0.00000 -0.08439 -0.08425 -2.17866 D77 -2.02361 -0.00012 0.00000 -0.08539 -0.08535 -2.10896 D78 0.07290 -0.00010 0.00000 -0.08950 -0.08951 -0.01661 D79 2.10289 -0.00014 0.00000 -0.08899 -0.08884 2.01405 D80 2.22702 -0.00008 0.00000 -0.08352 -0.08364 2.14338 D81 -1.95966 -0.00006 0.00000 -0.08764 -0.08780 -2.04746 D82 0.07033 -0.00010 0.00000 -0.08713 -0.08713 -0.01680 D83 0.01292 0.00000 0.00000 -0.00380 -0.00397 0.00895 D84 -3.11913 -0.00003 0.00000 -0.00710 -0.00734 -3.12648 D85 -0.00670 0.00000 0.00000 -0.00371 -0.00354 -0.01024 D86 3.12619 0.00003 0.00000 -0.00265 -0.00240 3.12379 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.178470 0.001800 NO RMS Displacement 0.043818 0.001200 NO Predicted change in Energy=-1.211573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716878 0.282129 0.183500 2 6 0 0.956849 -0.371248 -0.789331 3 6 0 -0.089563 1.561033 0.803217 4 6 0 -1.171068 -0.729248 -0.630041 5 6 0 0.869086 0.922974 -1.296341 6 1 0 1.063192 1.123723 -2.360985 7 6 0 0.331901 1.918009 -0.475484 8 1 0 0.103443 2.913560 -0.885295 9 1 0 -0.675209 2.271944 1.408800 10 1 0 1.202963 -1.212095 -1.458025 11 6 0 0.630600 0.495884 1.556396 12 1 0 1.454928 0.994485 2.139374 13 1 0 -0.052912 0.026435 2.312917 14 6 0 1.229885 -0.581335 0.659967 15 1 0 2.347745 -0.594614 0.794196 16 1 0 0.859173 -1.591363 0.980034 17 6 0 -2.453716 1.212738 -0.716210 18 8 0 -2.338239 0.757721 -2.042717 19 6 0 -1.572119 -0.426623 -2.031685 20 8 0 -3.108054 2.229640 -0.552284 21 8 0 -1.393459 -0.964507 -3.112513 22 1 0 -0.948618 -1.754721 -0.324953 23 1 0 -2.003427 0.183038 1.233463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.919267 0.000000 3 C 2.160509 2.713835 0.000000 4 C 1.408063 2.163694 2.910201 0.000000 5 C 3.047592 1.392757 2.394634 2.708509 0.000000 6 H 3.861538 2.171714 3.395918 3.379584 1.100656 7 C 2.703305 2.393692 1.392889 3.048077 1.397308 8 H 3.373472 3.395213 2.172016 3.867761 2.172003 9 H 2.558475 3.805503 1.102318 3.661953 3.394459 10 H 3.667804 1.102156 3.804482 2.560220 2.167057 11 C 2.727854 2.522061 1.490120 3.086658 2.894372 12 H 3.793843 3.269651 2.119374 4.187692 3.486038 13 H 2.714513 3.286596 2.153028 3.237643 3.831528 14 C 3.107411 1.489682 2.520160 2.729574 2.494046 15 H 4.202713 2.119444 3.253824 3.798503 2.976551 16 H 3.283364 2.151482 3.296812 2.730835 3.391736 17 C 1.489443 3.761159 2.831817 2.328931 3.385488 18 O 2.359729 3.701777 3.714996 2.359877 3.297168 19 C 2.330306 2.818189 3.766353 1.488969 2.884722 20 O 2.503906 4.831589 3.375752 3.537369 4.251898 21 O 3.538701 3.357541 4.838537 2.503493 3.461239 22 H 2.235510 2.400094 3.606240 1.092775 3.379007 23 H 1.092864 3.627970 2.397260 2.235561 3.898556 6 7 8 9 10 6 H 0.000000 7 C 2.172738 0.000000 8 H 2.510437 1.100572 0.000000 9 H 4.307171 2.165656 2.506161 0.000000 10 H 2.508170 3.394362 4.307899 4.887202 0.000000 11 C 3.990889 2.498039 3.476335 2.209369 3.511627 12 H 4.519225 2.991917 3.828575 2.589039 4.227737 13 H 4.929005 3.391359 4.311438 2.499398 4.163074 14 C 3.472919 2.888313 3.983842 3.511599 2.210085 15 H 3.815486 3.462513 4.490531 4.211074 2.600829 16 H 4.309956 3.835654 4.934056 4.178912 2.491218 17 C 3.883536 2.883578 3.075784 2.966593 4.449878 18 O 3.435838 3.306378 3.456743 4.119649 4.094161 19 C 3.075203 3.397698 3.908777 4.463591 2.940600 20 O 4.679075 3.454895 3.300357 3.125120 5.590239 21 O 3.310684 4.270795 4.715995 5.606493 3.088695 22 H 4.059340 3.892472 4.818055 4.392571 2.491505 23 H 4.817582 3.374075 4.047688 2.481619 4.412646 11 12 13 14 15 11 C 0.000000 12 H 1.126048 0.000000 13 H 1.122450 1.800227 0.000000 14 C 1.524181 2.173131 2.178806 0.000000 15 H 2.172262 2.265361 2.907812 1.125969 0.000000 16 H 2.177392 2.895791 2.285989 1.122509 1.801081 17 C 3.897644 4.845565 4.043117 4.322208 5.348073 18 O 4.672920 5.651023 4.972832 4.672161 5.642281 19 C 4.310141 5.346054 4.624805 3.888464 4.835200 20 O 4.629252 5.439801 4.732588 5.309317 6.289290 21 O 5.294173 6.287549 5.675767 4.610896 5.421790 22 H 3.331460 4.405460 3.306534 2.663227 3.669381 23 H 2.672126 3.665970 2.234783 3.371567 4.441891 16 17 18 19 20 16 H 0.000000 17 C 4.659985 0.000000 18 O 4.987852 1.407123 0.000000 19 C 4.042059 2.279296 1.410579 0.000000 20 O 5.717250 1.220295 2.231715 3.406385 0.000000 21 O 4.713411 3.406877 2.236770 1.220422 4.438151 22 H 2.235573 3.350256 3.345762 2.250672 4.537617 23 H 3.377455 2.250393 3.343010 3.349463 2.932179 21 22 23 21 O 0.000000 22 H 2.931350 0.000000 23 H 4.536125 2.701146 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 -0.279821 -0.706776 -1.030920 2 6 0 1.296246 1.353279 0.308598 3 6 0 1.303796 -1.360446 0.285390 4 6 0 -0.273169 0.701271 -1.030579 5 6 0 0.836108 0.684480 1.440301 6 1 0 0.333229 1.232836 2.251388 7 6 0 0.841785 -0.712769 1.428719 8 1 0 0.348109 -1.277497 2.234091 9 1 0 1.159204 -2.447281 0.171429 10 1 0 1.141592 2.439762 0.206688 11 6 0 2.399932 -0.756359 -0.523326 12 1 0 3.374526 -1.136494 -0.106615 13 1 0 2.345402 -1.120703 -1.583596 14 6 0 2.403158 0.767611 -0.498181 15 1 0 3.372460 1.128230 -0.052970 16 1 0 2.367923 1.164889 -1.547444 17 6 0 -1.469108 -1.135580 -0.243414 18 8 0 -2.150309 0.005549 0.218955 19 6 0 -1.458857 1.143692 -0.246081 20 8 0 -1.955170 -2.212140 0.062985 21 8 0 -1.935947 2.225961 0.054762 22 1 0 0.154334 1.345976 -1.802430 23 1 0 0.134221 -1.355092 -1.807198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580400 0.8604040 0.6523269 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8116601627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009756 0.000850 0.000429 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514809042278E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 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 0.000025161 -0.000040441 0.000010452 2 6 0.000205251 0.000028856 0.000064659 3 6 -0.000301310 0.000375624 0.000313585 4 6 0.000125517 -0.000301701 -0.000360531 5 6 -0.000031854 0.000016137 -0.000307802 6 1 -0.000064229 0.000133716 0.000036316 7 6 0.000408100 0.000200152 -0.000002197 8 1 -0.000144982 -0.000014275 -0.000079961 9 1 -0.000078520 0.000207249 -0.000060275 10 1 0.000073536 0.000055987 -0.000266163 11 6 0.000610852 -0.000583833 -0.000671448 12 1 0.000218122 -0.000248487 -0.000140565 13 1 -0.000103000 0.000103810 -0.000095088 14 6 -0.000417584 0.000002692 0.001392750 15 1 0.000020049 0.000132548 0.000133571 16 1 0.000091399 -0.000063817 -0.000064587 17 6 0.000186624 -0.000001683 0.000563749 18 8 0.000733081 -0.001595613 -0.001526890 19 6 -0.000683582 0.000756025 0.000364088 20 8 -0.000602415 0.000836551 0.000579885 21 8 -0.000111648 0.000169584 -0.000031851 22 1 -0.000170309 -0.000035054 0.000113165 23 1 0.000011741 -0.000134028 0.000035135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595613 RMS 0.000434650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384363 RMS 0.000226818 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 21 22 23 26 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08414 0.00128 0.00324 0.00808 0.01016 Eigenvalues --- 0.01093 0.01480 0.01504 0.01828 0.02221 Eigenvalues --- 0.02271 0.02802 0.03064 0.03086 0.03231 Eigenvalues --- 0.03361 0.03588 0.03722 0.03739 0.03825 Eigenvalues --- 0.04095 0.04339 0.04646 0.04737 0.05330 Eigenvalues --- 0.05819 0.06368 0.06632 0.06783 0.07320 Eigenvalues --- 0.08455 0.09531 0.10074 0.10322 0.10579 Eigenvalues --- 0.12104 0.13497 0.15657 0.17922 0.23077 Eigenvalues --- 0.24142 0.29880 0.31180 0.32798 0.33852 Eigenvalues --- 0.38934 0.39187 0.39885 0.40090 0.40125 Eigenvalues --- 0.40544 0.40591 0.40879 0.41148 0.42107 Eigenvalues --- 0.44821 0.45901 0.46558 0.60155 0.75804 Eigenvalues --- 0.84371 0.94969 0.97156 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62672 0.56540 0.18727 -0.13614 -0.12005 D68 D54 D69 A23 D38 1 0.11839 -0.11580 0.11141 -0.11035 0.10695 RFO step: Lambda0=1.323517132D-06 Lambda=-5.23826250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00928488 RMS(Int)= 0.00004168 Iteration 2 RMS(Cart)= 0.00005734 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08277 0.00028 0.00000 0.00037 0.00037 4.08314 R2 2.66085 0.00017 0.00000 0.00063 0.00063 2.66148 R3 2.81464 0.00017 0.00000 -0.00013 -0.00013 2.81451 R4 2.06521 0.00004 0.00000 0.00025 0.00025 2.06546 R5 4.08879 0.00035 0.00000 -0.00111 -0.00111 4.08768 R6 2.63193 0.00035 0.00000 0.00058 0.00058 2.63251 R7 2.08277 0.00014 0.00000 0.00043 0.00043 2.08321 R8 2.81509 0.00070 0.00000 0.00134 0.00134 2.81643 R9 2.63218 0.00013 0.00000 0.00052 0.00052 2.63270 R10 2.08308 0.00014 0.00000 0.00004 0.00004 2.08311 R11 2.81592 0.00040 0.00000 0.00112 0.00112 2.81704 R12 2.81374 0.00010 0.00000 -0.00013 -0.00014 2.81361 R13 2.06504 0.00003 0.00000 0.00038 0.00038 2.06542 R14 2.07994 -0.00002 0.00000 -0.00008 -0.00008 2.07986 R15 2.64053 0.00003 0.00000 -0.00037 -0.00037 2.64016 R16 2.07978 0.00005 0.00000 0.00008 0.00008 2.07986 R17 2.12792 -0.00002 0.00000 0.00012 0.00012 2.12804 R18 2.12112 -0.00004 0.00000 -0.00010 -0.00010 2.12102 R19 2.88028 -0.00085 0.00000 -0.00248 -0.00249 2.87780 R20 2.12777 0.00003 0.00000 0.00023 0.00023 2.12800 R21 2.12123 0.00001 0.00000 -0.00011 -0.00011 2.12112 R22 2.65908 0.00138 0.00000 0.00491 0.00491 2.66399 R23 2.30602 0.00110 0.00000 0.00067 0.00067 2.30669 R24 2.66561 -0.00098 0.00000 -0.00437 -0.00437 2.66124 R25 2.30626 -0.00006 0.00000 0.00038 0.00038 2.30664 A1 1.87438 0.00005 0.00000 0.00374 0.00371 1.87809 A2 1.74775 0.00005 0.00000 -0.00212 -0.00211 1.74565 A3 1.54638 -0.00001 0.00000 0.00059 0.00060 1.54698 A4 1.86663 0.00003 0.00000 0.00063 0.00063 1.86726 A5 2.20384 -0.00006 0.00000 -0.00181 -0.00181 2.20203 A6 2.10283 -0.00001 0.00000 -0.00003 -0.00004 2.10279 A7 1.68966 0.00006 0.00000 -0.00051 -0.00051 1.68915 A8 1.70929 -0.00001 0.00000 0.00172 0.00173 1.71102 A9 1.65620 -0.00007 0.00000 -0.00130 -0.00131 1.65488 A10 2.09687 -0.00014 0.00000 -0.00350 -0.00350 2.09338 A11 2.09066 0.00007 0.00000 0.00218 0.00216 2.09282 A12 2.02834 0.00008 0.00000 0.00140 0.00142 2.02976 A13 1.68735 0.00013 0.00000 0.00136 0.00136 1.68871 A14 1.71042 0.00005 0.00000 0.00008 0.00010 1.71052 A15 1.65678 -0.00020 0.00000 0.00018 0.00016 1.65694 A16 2.09417 -0.00005 0.00000 0.00064 0.00064 2.09482 A17 2.09552 -0.00009 0.00000 -0.00353 -0.00354 2.09198 A18 2.02649 0.00015 0.00000 0.00222 0.00223 2.02872 A19 1.88064 -0.00012 0.00000 -0.00341 -0.00345 1.87720 A20 1.86868 -0.00005 0.00000 -0.00083 -0.00083 1.86785 A21 2.20389 -0.00003 0.00000 -0.00273 -0.00273 2.20115 A22 1.73348 0.00024 0.00000 0.01072 0.01074 1.74421 A23 1.54642 0.00001 0.00000 0.00080 0.00080 1.54722 A24 2.10409 0.00002 0.00000 0.00004 0.00001 2.10410 A25 2.10656 0.00015 0.00000 0.00066 0.00067 2.10723 A26 2.06247 0.00000 0.00000 0.00100 0.00099 2.06345 A27 2.10151 -0.00014 0.00000 -0.00167 -0.00166 2.09985 A28 2.06363 -0.00008 0.00000 -0.00056 -0.00058 2.06305 A29 2.10697 0.00005 0.00000 -0.00026 -0.00026 2.10671 A30 2.10043 0.00003 0.00000 0.00016 0.00016 2.10059 A31 1.87441 0.00011 0.00000 0.00065 0.00067 1.87508 A32 1.92338 -0.00028 0.00000 -0.00223 -0.00221 1.92117 A33 1.98007 0.00042 0.00000 0.00246 0.00240 1.98247 A34 1.85671 0.00013 0.00000 0.00150 0.00149 1.85820 A35 1.90668 -0.00035 0.00000 -0.00332 -0.00329 1.90339 A36 1.91797 -0.00004 0.00000 0.00085 0.00086 1.91883 A37 1.98281 -0.00024 0.00000 -0.00125 -0.00131 1.98150 A38 1.87508 0.00019 0.00000 0.00066 0.00067 1.87575 A39 1.92173 0.00000 0.00000 0.00002 0.00004 1.92177 A40 1.90559 -0.00015 0.00000 -0.00180 -0.00177 1.90382 A41 1.91599 0.00024 0.00000 0.00286 0.00287 1.91886 A42 1.85800 -0.00004 0.00000 -0.00055 -0.00056 1.85744 A43 1.90372 -0.00031 0.00000 -0.00148 -0.00148 1.90224 A44 2.35292 -0.00034 0.00000 -0.00112 -0.00112 2.35180 A45 2.02652 0.00065 0.00000 0.00259 0.00259 2.02911 A46 1.88462 -0.00008 0.00000 -0.00027 -0.00027 1.88435 A47 1.90107 0.00041 0.00000 0.00196 0.00196 1.90302 A48 2.35276 0.00002 0.00000 -0.00038 -0.00038 2.35237 A49 2.02933 -0.00043 0.00000 -0.00158 -0.00158 2.02775 D1 1.01711 -0.00003 0.00000 -0.01076 -0.01076 1.00634 D2 3.14018 -0.00004 0.00000 -0.00975 -0.00975 3.13042 D3 -1.09628 0.00008 0.00000 -0.00742 -0.00742 -1.10369 D4 -0.92880 -0.00009 0.00000 -0.01176 -0.01176 -0.94056 D5 1.19427 -0.00011 0.00000 -0.01076 -0.01075 1.18352 D6 -3.04218 0.00001 0.00000 -0.00843 -0.00842 -3.05060 D7 -3.03608 -0.00009 0.00000 -0.01168 -0.01168 -3.04776 D8 -0.91301 -0.00010 0.00000 -0.01067 -0.01067 -0.92368 D9 1.13372 0.00002 0.00000 -0.00834 -0.00833 1.12539 D10 -0.01473 0.00011 0.00000 0.01212 0.01212 -0.00262 D11 -1.86536 -0.00009 0.00000 0.00178 0.00178 -1.86358 D12 1.76069 0.00001 0.00000 0.00909 0.00908 1.76977 D13 1.84854 0.00019 0.00000 0.01154 0.01154 1.86008 D14 -0.00209 -0.00001 0.00000 0.00120 0.00120 -0.00088 D15 -2.65922 0.00010 0.00000 0.00851 0.00850 -2.65072 D16 -1.78499 0.00011 0.00000 0.00915 0.00916 -1.77583 D17 2.64757 -0.00010 0.00000 -0.00118 -0.00118 2.64640 D18 -0.00956 0.00001 0.00000 0.00612 0.00613 -0.00344 D19 1.94779 0.00009 0.00000 0.00258 0.00256 1.95035 D20 -1.20161 -0.00001 0.00000 0.00031 0.00029 -1.20132 D21 -0.00415 0.00001 0.00000 -0.00085 -0.00084 -0.00499 D22 3.12964 -0.00010 0.00000 -0.00312 -0.00311 3.12653 D23 -2.68804 0.00011 0.00000 0.00199 0.00199 -2.68605 D24 0.44575 0.00000 0.00000 -0.00028 -0.00028 0.44547 D25 -0.99147 -0.00006 0.00000 -0.00994 -0.00993 -1.00139 D26 0.95279 -0.00005 0.00000 -0.00750 -0.00750 0.94529 D27 3.06031 -0.00001 0.00000 -0.00657 -0.00656 3.05375 D28 -3.11762 0.00007 0.00000 -0.00658 -0.00658 -3.12420 D29 -1.17336 0.00008 0.00000 -0.00415 -0.00416 -1.17752 D30 0.93416 0.00012 0.00000 -0.00322 -0.00321 0.93094 D31 1.11725 0.00000 0.00000 -0.00805 -0.00806 1.10919 D32 3.06150 0.00001 0.00000 -0.00561 -0.00563 3.05587 D33 -1.11416 0.00005 0.00000 -0.00469 -0.00469 -1.11885 D34 -1.82449 0.00003 0.00000 0.00124 0.00123 -1.82326 D35 1.14758 0.00006 0.00000 0.00102 0.00102 1.14859 D36 -0.02151 0.00002 0.00000 0.00205 0.00206 -0.01945 D37 2.95057 0.00005 0.00000 0.00183 0.00184 2.95241 D38 2.71977 0.00006 0.00000 0.00260 0.00261 2.72238 D39 -0.59134 0.00009 0.00000 0.00238 0.00239 -0.58895 D40 -1.18068 -0.00016 0.00000 -0.01401 -0.01399 -1.19467 D41 2.99293 0.00004 0.00000 -0.01143 -0.01141 2.98151 D42 0.97637 -0.00002 0.00000 -0.01116 -0.01115 0.96522 D43 0.57734 -0.00012 0.00000 -0.01496 -0.01495 0.56239 D44 -1.53224 0.00008 0.00000 -0.01238 -0.01237 -1.54461 D45 2.73439 0.00002 0.00000 -0.01210 -0.01211 2.72228 D46 -2.94935 -0.00014 0.00000 -0.01554 -0.01553 -2.96488 D47 1.22425 0.00006 0.00000 -0.01296 -0.01295 1.21130 D48 -0.79230 0.00000 0.00000 -0.01269 -0.01269 -0.80499 D49 -1.15244 0.00006 0.00000 0.00187 0.00188 -1.15056 D50 1.82279 0.00002 0.00000 -0.00265 -0.00263 1.82016 D51 -2.95464 -0.00007 0.00000 0.00076 0.00075 -2.95389 D52 0.02059 -0.00011 0.00000 -0.00376 -0.00376 0.01683 D53 0.58683 -0.00011 0.00000 0.00214 0.00212 0.58895 D54 -2.72113 -0.00015 0.00000 -0.00238 -0.00239 -2.72352 D55 -2.96725 -0.00010 0.00000 -0.01596 -0.01597 -2.98322 D56 -0.95173 -0.00003 0.00000 -0.01499 -0.01499 -0.96672 D57 1.20717 0.00001 0.00000 -0.01378 -0.01380 1.19337 D58 1.55931 -0.00012 0.00000 -0.01697 -0.01696 1.54235 D59 -2.70835 -0.00005 0.00000 -0.01599 -0.01598 -2.72434 D60 -0.54945 -0.00001 0.00000 -0.01479 -0.01480 -0.56424 D61 -1.19734 -0.00011 0.00000 -0.01535 -0.01536 -1.21269 D62 0.81818 -0.00005 0.00000 -0.01438 -0.01438 0.80380 D63 2.97709 -0.00001 0.00000 -0.01317 -0.01319 2.96390 D64 0.00765 0.00001 0.00000 -0.00116 -0.00116 0.00649 D65 -3.12438 0.00002 0.00000 -0.00027 -0.00028 -3.12466 D66 -1.94605 0.00006 0.00000 -0.00145 -0.00144 -1.94749 D67 1.20510 0.00007 0.00000 -0.00057 -0.00055 1.20455 D68 2.69808 -0.00010 0.00000 -0.00887 -0.00887 2.68921 D69 -0.43396 -0.00009 0.00000 -0.00798 -0.00799 -0.44195 D70 -0.00284 -0.00004 0.00000 0.00301 0.00300 0.00016 D71 -2.97872 0.00000 0.00000 0.00754 0.00754 -2.97118 D72 2.96974 0.00002 0.00000 0.00302 0.00302 2.97276 D73 -0.00614 0.00006 0.00000 0.00756 0.00756 0.00142 D74 -0.01849 0.00008 0.00000 0.01980 0.01980 0.00131 D75 2.07387 0.00006 0.00000 0.01856 0.01856 2.09243 D76 -2.17866 0.00007 0.00000 0.01849 0.01850 -2.16016 D77 -2.10896 -0.00009 0.00000 0.01969 0.01969 -2.08927 D78 -0.01661 -0.00010 0.00000 0.01845 0.01845 0.00184 D79 2.01405 -0.00009 0.00000 0.01838 0.01839 2.03244 D80 2.14338 -0.00001 0.00000 0.01932 0.01931 2.16268 D81 -2.04746 -0.00003 0.00000 0.01808 0.01807 -2.02939 D82 -0.01680 -0.00002 0.00000 0.01801 0.01801 0.00121 D83 0.00895 -0.00001 0.00000 0.00011 0.00011 0.00906 D84 -3.12648 0.00008 0.00000 0.00192 0.00192 -3.12456 D85 -0.01024 0.00000 0.00000 0.00062 0.00063 -0.00961 D86 3.12379 0.00000 0.00000 -0.00007 -0.00007 3.12372 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.037325 0.001800 NO RMS Displacement 0.009285 0.001200 NO Predicted change in Energy=-2.577462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712307 0.276630 0.181393 2 6 0 0.960792 -0.372024 -0.785165 3 6 0 -0.091018 1.563760 0.800556 4 6 0 -1.167500 -0.729969 -0.639288 5 6 0 0.875466 0.922020 -1.293893 6 1 0 1.074835 1.122540 -2.357566 7 6 0 0.334032 1.918472 -0.477890 8 1 0 0.101340 2.911199 -0.892253 9 1 0 -0.680538 2.274350 1.402780 10 1 0 1.212589 -1.210913 -1.454582 11 6 0 0.633874 0.502584 1.555975 12 1 0 1.466394 1.002948 2.125779 13 1 0 -0.045150 0.043289 2.322624 14 6 0 1.223172 -0.584046 0.666548 15 1 0 2.340038 -0.610044 0.808007 16 1 0 0.839421 -1.589562 0.985243 17 6 0 -2.457299 1.208808 -0.709822 18 8 0 -2.345770 0.758253 -2.040940 19 6 0 -1.576354 -0.421240 -2.037265 20 8 0 -3.116111 2.221571 -0.535872 21 8 0 -1.401341 -0.953466 -3.121713 22 1 0 -0.947879 -1.757584 -0.338675 23 1 0 -1.994183 0.169985 1.232016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915552 0.000000 3 C 2.160704 2.714419 0.000000 4 C 1.408394 2.163107 2.914302 0.000000 5 C 3.047879 1.393066 2.394293 2.707634 0.000000 6 H 3.863940 2.172366 3.395235 3.378215 1.100617 7 C 2.705143 2.394497 1.393167 3.048751 1.397114 8 H 3.373867 3.395538 2.172141 3.864201 2.171962 9 H 2.558753 3.805833 1.102337 3.665120 3.394406 10 H 3.666635 1.102386 3.805765 2.561413 2.165381 11 C 2.728570 2.520466 1.490711 3.095693 2.890682 12 H 3.796355 3.258799 2.120438 4.193566 3.471297 13 H 2.723734 3.292834 2.151889 3.260447 3.833914 14 C 3.097285 1.490392 2.521532 2.727969 2.496490 15 H 4.195275 2.120653 3.261213 3.796296 2.984991 16 H 3.261926 2.152086 3.292911 2.721348 3.391726 17 C 1.489373 3.766703 2.829579 2.329680 3.395690 18 O 2.360509 3.713199 3.715757 2.359609 3.310779 19 C 2.329796 2.829715 3.768246 1.488897 2.892814 20 O 2.503583 4.838390 3.371935 3.538272 4.265691 21 O 3.538410 3.373011 4.841236 2.503411 3.470191 22 H 2.234468 2.400449 3.614329 1.092975 3.378950 23 H 1.092994 3.618656 2.398083 2.234972 3.896236 6 7 8 9 10 6 H 0.000000 7 C 2.171514 0.000000 8 H 2.508811 1.100613 0.000000 9 H 4.306762 2.166316 2.506808 0.000000 10 H 2.505865 3.393941 4.306145 4.888303 0.000000 11 C 3.986803 2.496247 3.475462 2.211403 3.512042 12 H 4.501999 2.983207 3.822736 2.597789 4.217177 13 H 4.931868 3.391603 4.310661 2.495488 4.173992 14 C 3.475587 2.891869 3.988121 3.512347 2.211847 15 H 3.824060 3.474332 4.505752 4.218692 2.598363 16 H 4.311066 3.834381 4.932201 4.173060 2.497073 17 C 3.898522 2.889454 3.078644 2.958944 4.458452 18 O 3.454489 3.312185 3.455865 4.114700 4.108935 19 C 3.084584 3.399335 3.902673 4.461234 2.956570 20 O 4.700050 3.463917 3.309772 3.113387 5.600323 21 O 3.320418 4.271925 4.707885 5.604409 3.110986 22 H 4.057389 3.895646 4.817140 4.400071 2.492332 23 H 4.817814 3.376621 4.051912 2.486599 4.405460 11 12 13 14 15 11 C 0.000000 12 H 1.126112 0.000000 13 H 1.122398 1.801238 0.000000 14 C 1.522865 2.169576 2.178251 0.000000 15 H 2.169883 2.258654 2.900005 1.126088 0.000000 16 H 2.178317 2.900867 2.288506 1.122450 1.800755 17 C 3.897171 4.845449 4.046309 4.319096 5.350371 18 O 4.677761 5.652788 4.984447 4.676495 5.652038 19 C 4.318557 5.349539 4.644244 3.895441 4.844517 20 O 4.625271 5.437718 4.727230 5.305345 6.292346 21 O 5.304993 6.291870 5.698559 4.623361 5.436778 22 H 3.346640 4.418459 3.337749 2.664794 3.666350 23 H 2.668756 3.669909 2.237008 3.352565 4.424217 16 17 18 19 20 16 H 0.000000 17 C 4.644618 0.000000 18 O 4.981512 1.409721 0.000000 19 C 4.041844 2.279303 1.408267 0.000000 20 O 5.699540 1.220648 2.236058 3.407269 0.000000 21 O 4.721516 3.407007 2.233830 1.220624 4.439355 22 H 2.230567 3.348966 3.343836 2.250779 4.535834 23 H 3.344580 2.250414 3.343937 3.348481 2.931408 21 22 23 21 O 0.000000 22 H 2.932155 0.000000 23 H 4.535258 2.697655 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 -0.277090 -0.703692 -1.027205 2 6 0 1.301492 1.356917 0.300354 3 6 0 1.303767 -1.357490 0.292674 4 6 0 -0.277614 0.704702 -1.026323 5 6 0 0.844872 0.694597 1.437659 6 1 0 0.347360 1.247520 2.248901 7 6 0 0.845881 -0.702511 1.433838 8 1 0 0.348238 -1.261278 2.240982 9 1 0 1.155270 -2.444310 0.183502 10 1 0 1.149271 2.443967 0.198337 11 6 0 2.402738 -0.757917 -0.516643 12 1 0 3.376885 -1.125427 -0.087570 13 1 0 2.356052 -1.138406 -1.571548 14 6 0 2.400992 0.764944 -0.513239 15 1 0 3.374919 1.133225 -0.084392 16 1 0 2.352151 1.150090 -1.566411 17 6 0 -1.466039 -1.139732 -0.243303 18 8 0 -2.154147 0.000535 0.218879 19 6 0 -1.466986 1.139571 -0.243317 20 8 0 -1.947506 -2.220146 0.058157 21 8 0 -1.950398 2.219208 0.057712 22 1 0 0.143056 1.349581 -1.802056 23 1 0 0.141129 -1.348072 -1.804702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578536 0.8584417 0.6511286 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6501255096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001152 -0.000540 -0.001123 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515025386830E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9989 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 -0.000077069 0.000279033 0.000102123 2 6 -0.000058727 -0.000104929 -0.000082134 3 6 0.000087214 -0.000203333 0.000098416 4 6 0.000356496 -0.000238070 0.000110413 5 6 -0.000019320 0.000120395 -0.000081800 6 1 0.000003216 -0.000018611 -0.000026314 7 6 -0.000115860 0.000051899 -0.000028492 8 1 0.000066369 0.000023590 -0.000030572 9 1 0.000017492 0.000059203 -0.000044138 10 1 -0.000002010 -0.000028361 0.000053756 11 6 -0.000072093 0.000094035 0.000096300 12 1 -0.000020620 0.000002183 0.000050091 13 1 -0.000009719 0.000005515 0.000007167 14 6 -0.000033329 -0.000044102 0.000021091 15 1 0.000024845 0.000007881 -0.000014380 16 1 -0.000006144 0.000000772 -0.000034401 17 6 -0.000098565 -0.000022439 -0.000314341 18 8 -0.000432640 0.000800936 0.000628496 19 6 0.000107044 -0.000295004 -0.000180993 20 8 0.000183403 -0.000323820 -0.000206253 21 8 0.000106129 -0.000133361 -0.000043340 22 1 -0.000026773 0.000016230 -0.000065162 23 1 0.000020661 -0.000049641 -0.000015534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800936 RMS 0.000176160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573967 RMS 0.000086979 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 18 21 22 26 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08483 0.00017 0.00407 0.00820 0.01016 Eigenvalues --- 0.01083 0.01425 0.01514 0.01837 0.02218 Eigenvalues --- 0.02298 0.02793 0.03068 0.03094 0.03246 Eigenvalues --- 0.03394 0.03604 0.03718 0.03742 0.03825 Eigenvalues --- 0.04100 0.04337 0.04640 0.04734 0.05366 Eigenvalues --- 0.05807 0.06370 0.06631 0.06764 0.07323 Eigenvalues --- 0.08472 0.09528 0.10073 0.10327 0.10607 Eigenvalues --- 0.12109 0.13507 0.15661 0.17982 0.23283 Eigenvalues --- 0.24261 0.29887 0.31194 0.32841 0.34054 Eigenvalues --- 0.38926 0.39220 0.39886 0.40083 0.40127 Eigenvalues --- 0.40546 0.40594 0.40881 0.41148 0.42117 Eigenvalues --- 0.44821 0.45902 0.46547 0.60147 0.75859 Eigenvalues --- 0.84316 0.95023 0.97162 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62621 0.56524 0.18638 -0.13501 -0.12173 D68 D54 D69 A23 R9 1 0.11829 -0.11507 0.11142 -0.10968 -0.10598 RFO step: Lambda0=1.684363765D-07 Lambda=-1.84215477D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02558052 RMS(Int)= 0.00029834 Iteration 2 RMS(Cart)= 0.00040657 RMS(Int)= 0.00007393 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08314 -0.00002 0.00000 0.01140 0.01138 4.09452 R2 2.66148 0.00019 0.00000 0.00052 0.00041 2.66189 R3 2.81451 0.00002 0.00000 -0.00178 -0.00179 2.81272 R4 2.06546 -0.00002 0.00000 -0.00040 -0.00040 2.06506 R5 4.08768 -0.00014 0.00000 -0.00588 -0.00590 4.08178 R6 2.63251 0.00012 0.00000 -0.00010 -0.00009 2.63243 R7 2.08321 -0.00001 0.00000 -0.00005 -0.00005 2.08315 R8 2.81643 0.00005 0.00000 0.00230 0.00230 2.81873 R9 2.63270 0.00011 0.00000 -0.00077 -0.00074 2.63196 R10 2.08311 0.00000 0.00000 0.00013 0.00013 2.08324 R11 2.81704 -0.00003 0.00000 -0.00158 -0.00155 2.81548 R12 2.81361 0.00012 0.00000 0.00329 0.00328 2.81689 R13 2.06542 -0.00004 0.00000 -0.00020 -0.00020 2.06522 R14 2.07986 0.00002 0.00000 0.00027 0.00027 2.08014 R15 2.64016 0.00004 0.00000 0.00163 0.00167 2.64183 R16 2.07986 0.00002 0.00000 0.00006 0.00006 2.07992 R17 2.12804 0.00001 0.00000 0.00043 0.00043 2.12848 R18 2.12102 0.00001 0.00000 -0.00030 -0.00030 2.12072 R19 2.87780 0.00012 0.00000 0.00032 0.00034 2.87814 R20 2.12800 0.00002 0.00000 -0.00016 -0.00016 2.12784 R21 2.12112 -0.00001 0.00000 0.00032 0.00032 2.12144 R22 2.66399 -0.00057 0.00000 -0.00751 -0.00747 2.65651 R23 2.30669 -0.00040 0.00000 -0.00057 -0.00057 2.30612 R24 2.66124 0.00057 0.00000 0.00763 0.00766 2.66890 R25 2.30664 0.00011 0.00000 -0.00049 -0.00049 2.30616 A1 1.87809 -0.00003 0.00000 0.00243 0.00219 1.88028 A2 1.74565 0.00005 0.00000 -0.01160 -0.01145 1.73419 A3 1.54698 0.00000 0.00000 0.00218 0.00227 1.54925 A4 1.86726 0.00000 0.00000 0.00133 0.00135 1.86862 A5 2.20203 -0.00001 0.00000 -0.00249 -0.00251 2.19952 A6 2.10279 0.00000 0.00000 0.00425 0.00424 2.10704 A7 1.68915 0.00004 0.00000 -0.00296 -0.00295 1.68620 A8 1.71102 0.00000 0.00000 0.00287 0.00293 1.71395 A9 1.65488 -0.00006 0.00000 -0.00389 -0.00398 1.65090 A10 2.09338 0.00001 0.00000 0.00089 0.00091 2.09429 A11 2.09282 0.00000 0.00000 0.00487 0.00477 2.09759 A12 2.02976 0.00000 0.00000 -0.00420 -0.00411 2.02565 A13 1.68871 0.00001 0.00000 0.00266 0.00266 1.69137 A14 1.71052 0.00001 0.00000 -0.00154 -0.00148 1.70904 A15 1.65694 -0.00003 0.00000 0.00074 0.00065 1.65759 A16 2.09482 -0.00005 0.00000 -0.00222 -0.00221 2.09261 A17 2.09198 0.00006 0.00000 -0.00214 -0.00222 2.08976 A18 2.02872 -0.00001 0.00000 0.00363 0.00370 2.03243 A19 1.87720 0.00002 0.00000 -0.00282 -0.00307 1.87413 A20 1.86785 -0.00007 0.00000 -0.00172 -0.00169 1.86616 A21 2.20115 0.00004 0.00000 0.00348 0.00344 2.20459 A22 1.74421 0.00003 0.00000 0.01585 0.01598 1.76019 A23 1.54722 -0.00002 0.00000 -0.00416 -0.00403 1.54319 A24 2.10410 0.00001 0.00000 -0.00558 -0.00559 2.09851 A25 2.10723 -0.00001 0.00000 -0.00148 -0.00144 2.10579 A26 2.06345 -0.00002 0.00000 0.00054 0.00045 2.06390 A27 2.09985 0.00003 0.00000 0.00054 0.00057 2.10042 A28 2.06305 0.00000 0.00000 -0.00089 -0.00097 2.06208 A29 2.10671 0.00005 0.00000 0.00311 0.00314 2.10986 A30 2.10059 -0.00005 0.00000 -0.00177 -0.00174 2.09885 A31 1.87508 0.00001 0.00000 -0.00168 -0.00159 1.87349 A32 1.92117 0.00001 0.00000 0.00195 0.00206 1.92323 A33 1.98247 -0.00005 0.00000 -0.00167 -0.00200 1.98048 A34 1.85820 -0.00002 0.00000 0.00006 0.00001 1.85820 A35 1.90339 0.00002 0.00000 0.00009 0.00019 1.90358 A36 1.91883 0.00003 0.00000 0.00127 0.00135 1.92018 A37 1.98150 0.00004 0.00000 0.00155 0.00120 1.98271 A38 1.87575 -0.00001 0.00000 0.00174 0.00185 1.87760 A39 1.92177 -0.00004 0.00000 -0.00340 -0.00330 1.91847 A40 1.90382 -0.00002 0.00000 0.00026 0.00036 1.90418 A41 1.91886 0.00002 0.00000 -0.00012 -0.00002 1.91884 A42 1.85744 0.00001 0.00000 -0.00004 -0.00009 1.85735 A43 1.90224 0.00018 0.00000 0.00251 0.00247 1.90471 A44 2.35180 0.00008 0.00000 0.00110 0.00112 2.35292 A45 2.02911 -0.00027 0.00000 -0.00360 -0.00358 2.02553 A46 1.88435 0.00002 0.00000 -0.00012 -0.00012 1.88424 A47 1.90302 -0.00013 0.00000 -0.00197 -0.00202 1.90101 A48 2.35237 -0.00009 0.00000 -0.00147 -0.00145 2.35092 A49 2.02775 0.00022 0.00000 0.00344 0.00347 2.03121 D1 1.00634 0.00003 0.00000 -0.02901 -0.02900 0.97734 D2 3.13042 -0.00002 0.00000 -0.03102 -0.03099 3.09944 D3 -1.10369 -0.00003 0.00000 -0.02742 -0.02731 -1.13101 D4 -0.94056 0.00002 0.00000 -0.02647 -0.02647 -0.96703 D5 1.18352 -0.00003 0.00000 -0.02848 -0.02846 1.15506 D6 -3.05060 -0.00004 0.00000 -0.02488 -0.02478 -3.07538 D7 -3.04776 0.00001 0.00000 -0.03032 -0.03034 -3.07811 D8 -0.92368 -0.00004 0.00000 -0.03233 -0.03233 -0.95601 D9 1.12539 -0.00005 0.00000 -0.02873 -0.02866 1.09673 D10 -0.00262 -0.00003 0.00000 0.03396 0.03394 0.03132 D11 -1.86358 -0.00005 0.00000 0.01798 0.01791 -1.84567 D12 1.76977 -0.00002 0.00000 0.02780 0.02772 1.79749 D13 1.86008 0.00002 0.00000 0.02245 0.02250 1.88258 D14 -0.00088 0.00000 0.00000 0.00647 0.00647 0.00559 D15 -2.65072 0.00003 0.00000 0.01630 0.01628 -2.63444 D16 -1.77583 0.00000 0.00000 0.03028 0.03035 -1.74548 D17 2.64640 -0.00001 0.00000 0.01430 0.01432 2.66071 D18 -0.00344 0.00001 0.00000 0.02412 0.02413 0.02069 D19 1.95035 -0.00002 0.00000 -0.00597 -0.00614 1.94421 D20 -1.20132 -0.00002 0.00000 -0.00459 -0.00472 -1.20604 D21 -0.00499 -0.00001 0.00000 -0.00440 -0.00437 -0.00936 D22 3.12653 -0.00001 0.00000 -0.00302 -0.00296 3.12358 D23 -2.68605 0.00001 0.00000 -0.00946 -0.00948 -2.69553 D24 0.44547 0.00002 0.00000 -0.00808 -0.00806 0.43741 D25 -1.00139 0.00002 0.00000 -0.02969 -0.02970 -1.03109 D26 0.94529 -0.00004 0.00000 -0.02597 -0.02597 0.91932 D27 3.05375 -0.00002 0.00000 -0.03122 -0.03120 3.02255 D28 -3.12420 0.00000 0.00000 -0.03056 -0.03060 3.12839 D29 -1.17752 -0.00006 0.00000 -0.02684 -0.02686 -1.20438 D30 0.93094 -0.00004 0.00000 -0.03209 -0.03210 0.89884 D31 1.10919 0.00002 0.00000 -0.02595 -0.02607 1.08312 D32 3.05587 -0.00004 0.00000 -0.02223 -0.02233 3.03354 D33 -1.11885 -0.00003 0.00000 -0.02749 -0.02757 -1.14642 D34 -1.82326 -0.00002 0.00000 0.00520 0.00513 -1.81813 D35 1.14859 -0.00001 0.00000 0.00254 0.00244 1.15103 D36 -0.01945 0.00001 0.00000 0.00700 0.00700 -0.01245 D37 2.95241 0.00002 0.00000 0.00433 0.00431 2.95672 D38 2.72238 0.00002 0.00000 0.01050 0.01056 2.73294 D39 -0.58895 0.00004 0.00000 0.00783 0.00787 -0.58108 D40 -1.19467 -0.00003 0.00000 -0.03286 -0.03280 -1.22747 D41 2.98151 -0.00003 0.00000 -0.03536 -0.03529 2.94622 D42 0.96522 -0.00001 0.00000 -0.03450 -0.03448 0.93074 D43 0.56239 -0.00002 0.00000 -0.03772 -0.03774 0.52465 D44 -1.54461 -0.00001 0.00000 -0.04022 -0.04023 -1.58484 D45 2.72228 0.00000 0.00000 -0.03935 -0.03942 2.68286 D46 -2.96488 0.00000 0.00000 -0.03330 -0.03329 -2.99817 D47 1.21130 0.00001 0.00000 -0.03580 -0.03578 1.17552 D48 -0.80499 0.00002 0.00000 -0.03494 -0.03497 -0.83996 D49 -1.15056 0.00001 0.00000 0.00163 0.00172 -1.14884 D50 1.82016 0.00003 0.00000 0.00437 0.00444 1.82460 D51 -2.95389 0.00000 0.00000 0.00237 0.00239 -2.95150 D52 0.01683 0.00002 0.00000 0.00511 0.00511 0.02194 D53 0.58895 -0.00001 0.00000 0.00362 0.00359 0.59254 D54 -2.72352 0.00002 0.00000 0.00636 0.00632 -2.71720 D55 -2.98322 0.00003 0.00000 -0.03282 -0.03289 -3.01611 D56 -0.96672 0.00001 0.00000 -0.03267 -0.03269 -0.99941 D57 1.19337 0.00003 0.00000 -0.03072 -0.03078 1.16259 D58 1.54235 0.00002 0.00000 -0.03595 -0.03595 1.50640 D59 -2.72434 0.00000 0.00000 -0.03580 -0.03575 -2.76009 D60 -0.56424 0.00002 0.00000 -0.03385 -0.03384 -0.59809 D61 -1.21269 0.00002 0.00000 -0.03350 -0.03352 -1.24621 D62 0.80380 0.00001 0.00000 -0.03334 -0.03332 0.77048 D63 2.96390 0.00002 0.00000 -0.03140 -0.03142 2.93248 D64 0.00649 0.00000 0.00000 -0.00658 -0.00660 -0.00011 D65 -3.12466 0.00000 0.00000 -0.00658 -0.00664 -3.13130 D66 -1.94749 -0.00001 0.00000 -0.00931 -0.00915 -1.95664 D67 1.20455 -0.00001 0.00000 -0.00932 -0.00919 1.19536 D68 2.68921 -0.00002 0.00000 -0.01276 -0.01273 2.67647 D69 -0.44195 -0.00002 0.00000 -0.01277 -0.01277 -0.45472 D70 0.00016 0.00001 0.00000 0.00975 0.00975 0.00991 D71 -2.97118 -0.00002 0.00000 0.00652 0.00655 -2.96463 D72 2.97276 0.00001 0.00000 0.00689 0.00687 2.97963 D73 0.00142 -0.00002 0.00000 0.00366 0.00367 0.00509 D74 0.00131 -0.00001 0.00000 0.04720 0.04718 0.04850 D75 2.09243 -0.00001 0.00000 0.05059 0.05057 2.14299 D76 -2.16016 0.00000 0.00000 0.05062 0.05065 -2.10951 D77 -2.08927 -0.00001 0.00000 0.05035 0.05036 -2.03891 D78 0.00184 -0.00001 0.00000 0.05374 0.05374 0.05559 D79 2.03244 0.00001 0.00000 0.05377 0.05383 2.08627 D80 2.16268 -0.00001 0.00000 0.04952 0.04947 2.21216 D81 -2.02939 -0.00001 0.00000 0.05291 0.05286 -1.97653 D82 0.00121 0.00000 0.00000 0.05294 0.05294 0.05415 D83 0.00906 0.00001 0.00000 0.00026 0.00020 0.00926 D84 -3.12456 0.00000 0.00000 -0.00086 -0.00094 -3.12550 D85 -0.00961 0.00000 0.00000 0.00380 0.00385 -0.00576 D86 3.12372 0.00000 0.00000 0.00377 0.00386 3.12758 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.108937 0.001800 NO RMS Displacement 0.025582 0.001200 NO Predicted change in Energy=-9.755811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705886 0.256209 0.180985 2 6 0 0.968029 -0.376358 -0.776838 3 6 0 -0.093468 1.568663 0.791133 4 6 0 -1.159036 -0.733201 -0.659381 5 6 0 0.885798 0.914776 -1.293284 6 1 0 1.094113 1.108170 -2.356711 7 6 0 0.333491 1.915532 -0.488400 8 1 0 0.098560 2.902952 -0.914109 9 1 0 -0.692542 2.280599 1.382363 10 1 0 1.232496 -1.218306 -1.437423 11 6 0 0.641222 0.523131 1.557203 12 1 0 1.489054 1.034140 2.094507 13 1 0 -0.021509 0.086967 2.350908 14 6 0 1.205122 -0.587394 0.680605 15 1 0 2.318167 -0.651986 0.838223 16 1 0 0.781774 -1.577646 0.997539 17 6 0 -2.466866 1.195224 -0.687674 18 8 0 -2.361288 0.774189 -2.024745 19 6 0 -1.576772 -0.399904 -2.050926 20 8 0 -3.135102 2.197534 -0.492516 21 8 0 -1.398732 -0.908784 -3.145749 22 1 0 -0.939622 -1.767664 -0.383507 23 1 0 -1.970500 0.130718 1.233794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.909877 0.000000 3 C 2.166728 2.714483 0.000000 4 C 1.408613 2.159986 2.921986 0.000000 5 C 3.053523 1.393021 2.394019 2.701668 0.000000 6 H 3.873723 2.171571 3.395781 3.368718 1.100760 7 C 2.713022 2.395536 1.392773 3.045104 1.397996 8 H 3.385336 3.395393 2.173719 3.855910 2.171718 9 H 2.562876 3.805137 1.102404 3.670058 3.393481 10 H 3.664359 1.102358 3.806815 2.561270 2.165876 11 C 2.733887 2.522624 1.489889 3.119702 2.887643 12 H 3.804522 3.241234 2.118696 4.209486 3.443152 13 H 2.752151 3.313103 2.152556 3.320916 3.845596 14 C 3.071686 1.491607 2.519352 2.721409 2.500945 15 H 4.177294 2.123033 3.278640 3.786866 3.008281 16 H 3.196597 2.150860 3.272294 2.687976 3.386866 17 C 1.488425 3.778403 2.821231 2.330246 3.418446 18 O 2.358623 3.737029 3.701806 2.362595 3.331421 19 C 2.329931 2.846026 3.762013 1.490633 2.892517 20 O 2.502999 4.851952 3.360769 3.538627 4.295850 21 O 3.538178 3.390689 4.831200 2.504059 3.460646 22 H 2.236486 2.393653 3.636871 1.092869 3.369768 23 H 1.092784 3.596487 2.405594 2.233594 3.893496 6 7 8 9 10 6 H 0.000000 7 C 2.172778 0.000000 8 H 2.508678 1.100645 0.000000 9 H 4.306669 2.164664 2.507378 0.000000 10 H 2.505341 3.395556 4.306325 4.888691 0.000000 11 C 3.983228 2.493586 3.473530 2.213185 3.514256 12 H 4.469318 2.963712 3.804958 2.611546 4.196888 13 H 4.944608 3.395783 4.313296 2.490058 4.198538 14 C 3.480309 2.896714 3.993758 3.509840 2.210168 15 H 3.847605 3.505855 4.542566 4.237984 2.584177 16 H 4.308382 3.822468 4.919038 4.148223 2.502262 17 C 3.933680 2.898371 3.090148 2.934505 4.480238 18 O 3.487341 3.305277 3.437440 4.081957 4.150936 19 C 3.082437 3.384056 3.874009 4.444596 2.989674 20 O 4.748494 3.480040 3.336454 3.080287 5.624653 21 O 3.302266 4.247217 4.663842 5.583427 3.152386 22 H 4.037330 3.898429 4.813939 4.423548 2.476011 23 H 4.820684 3.385245 4.071827 2.505442 4.383429 11 12 13 14 15 11 C 0.000000 12 H 1.126342 0.000000 13 H 1.122238 1.801300 0.000000 14 C 1.523047 2.170048 2.179288 0.000000 15 H 2.170248 2.260243 2.882421 1.126004 0.000000 16 H 2.178587 2.919762 2.290809 1.122617 1.800758 17 C 3.892479 4.838986 4.054749 4.305045 5.351364 18 O 4.680646 5.644551 5.009310 4.678901 5.668145 19 C 4.334753 5.351671 4.693828 3.903248 4.856055 20 O 4.611463 5.424850 4.715295 5.288627 6.295139 21 O 5.322550 6.290830 5.753390 4.639432 5.454660 22 H 3.393105 4.459723 3.429229 2.669325 3.653841 23 H 2.660765 3.677705 2.246869 3.302465 4.377415 16 17 18 19 20 16 H 0.000000 17 C 4.591559 0.000000 18 O 4.954207 1.405766 0.000000 19 C 4.030254 2.279290 1.412320 0.000000 20 O 5.640404 1.220348 2.229894 3.406423 0.000000 21 O 4.729568 3.407329 2.239544 1.220366 4.438900 22 H 2.215084 3.347193 3.343024 2.248780 4.533741 23 H 3.247974 2.252020 3.344376 3.350517 2.933968 21 22 23 21 O 0.000000 22 H 2.928897 0.000000 23 H 4.537387 2.698560 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 -0.273041 -0.700748 -1.024927 2 6 0 1.315775 1.364215 0.270827 3 6 0 1.293835 -1.349666 0.323596 4 6 0 -0.282194 0.707835 -1.025784 5 6 0 0.857059 0.731212 1.423821 6 1 0 0.369170 1.308004 2.224413 7 6 0 0.839757 -0.666448 1.449137 8 1 0 0.333596 -1.200044 2.267974 9 1 0 1.128824 -2.436173 0.236585 10 1 0 1.181131 2.451443 0.148360 11 6 0 2.406334 -0.780347 -0.487570 12 1 0 3.372122 -1.124135 -0.020977 13 1 0 2.385623 -1.205563 -1.525926 14 6 0 2.396572 0.741505 -0.547097 15 1 0 3.380806 1.131582 -0.163679 16 1 0 2.313858 1.082447 -1.613485 17 6 0 -1.461554 -1.144765 -0.246662 18 8 0 -2.157182 -0.014571 0.216957 19 6 0 -1.474654 1.134476 -0.239652 20 8 0 -1.938822 -2.227580 0.051625 21 8 0 -1.961007 2.211241 0.065850 22 1 0 0.124257 1.357219 -1.805181 23 1 0 0.159371 -1.341102 -1.797677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575845 0.8573335 0.6505945 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5562023361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005372 -0.000288 -0.000360 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514365696962E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9989 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 0.000391802 -0.000703967 0.000064727 2 6 0.000296482 0.000304889 0.000602442 3 6 -0.000170585 0.000686723 -0.000138177 4 6 -0.000963953 0.000634181 -0.000710649 5 6 -0.000241303 -0.000128732 0.000314576 6 1 0.000038118 0.000082864 0.000119158 7 6 0.000332011 -0.000616707 -0.000501955 8 1 -0.000086945 -0.000043984 0.000144035 9 1 0.000017250 -0.000154880 0.000149751 10 1 -0.000058626 0.000057754 -0.000120994 11 6 0.000066876 -0.000301467 -0.000094861 12 1 -0.000052738 -0.000063985 0.000086014 13 1 -0.000053007 -0.000099815 -0.000132828 14 6 0.000078151 0.000124575 -0.000503506 15 1 -0.000069701 0.000127809 -0.000057497 16 1 0.000145377 -0.000006139 0.000125662 17 6 0.000206274 0.000176363 0.001215918 18 8 0.002010451 -0.003466591 -0.002794618 19 6 -0.000684631 0.001332514 0.000740855 20 8 -0.000752128 0.001203630 0.000871136 21 8 -0.000475188 0.000698586 0.000380187 22 1 0.000010664 -0.000057157 0.000227675 23 1 0.000015350 0.000213534 0.000012949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466591 RMS 0.000732509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002640469 RMS 0.000364575 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 18 19 21 22 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08346 0.00076 0.00430 0.00814 0.00972 Eigenvalues --- 0.01013 0.01395 0.01522 0.01838 0.02216 Eigenvalues --- 0.02311 0.02802 0.03071 0.03088 0.03240 Eigenvalues --- 0.03408 0.03615 0.03731 0.03749 0.03840 Eigenvalues --- 0.04120 0.04331 0.04635 0.04727 0.05411 Eigenvalues --- 0.05803 0.06363 0.06637 0.06741 0.07331 Eigenvalues --- 0.08511 0.09523 0.10076 0.10318 0.10555 Eigenvalues --- 0.12120 0.13533 0.15658 0.18111 0.23885 Eigenvalues --- 0.24727 0.29900 0.31235 0.32965 0.34134 Eigenvalues --- 0.38955 0.39282 0.39887 0.40087 0.40130 Eigenvalues --- 0.40552 0.40598 0.40884 0.41154 0.42139 Eigenvalues --- 0.44840 0.45936 0.46595 0.60215 0.75972 Eigenvalues --- 0.84383 0.95206 0.97177 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62543 0.56591 0.18392 -0.13276 -0.12257 D54 D68 A23 D69 D53 1 -0.11618 0.11415 -0.10735 0.10588 -0.10564 RFO step: Lambda0=3.398245986D-07 Lambda=-1.29364154D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02325999 RMS(Int)= 0.00026160 Iteration 2 RMS(Cart)= 0.00034985 RMS(Int)= 0.00006452 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09452 -0.00013 0.00000 -0.00822 -0.00823 4.08629 R2 2.66189 -0.00042 0.00000 -0.00017 -0.00026 2.66163 R3 2.81272 0.00006 0.00000 0.00138 0.00138 2.81409 R4 2.06506 -0.00002 0.00000 0.00029 0.00029 2.06535 R5 4.08178 0.00035 0.00000 0.00418 0.00416 4.08594 R6 2.63243 -0.00034 0.00000 0.00002 0.00003 2.63246 R7 2.08315 0.00001 0.00000 0.00001 0.00001 2.08317 R8 2.81873 -0.00048 0.00000 -0.00185 -0.00185 2.81688 R9 2.63196 -0.00008 0.00000 0.00049 0.00050 2.63247 R10 2.08324 -0.00003 0.00000 -0.00008 -0.00008 2.08316 R11 2.81548 0.00011 0.00000 0.00123 0.00125 2.81673 R12 2.81689 -0.00051 0.00000 -0.00246 -0.00248 2.81441 R13 2.06522 0.00011 0.00000 0.00013 0.00013 2.06535 R14 2.08014 -0.00009 0.00000 -0.00021 -0.00021 2.07992 R15 2.64183 -0.00049 0.00000 -0.00137 -0.00133 2.64050 R16 2.07992 -0.00008 0.00000 -0.00002 -0.00002 2.07989 R17 2.12848 -0.00003 0.00000 -0.00041 -0.00041 2.12806 R18 2.12072 -0.00002 0.00000 0.00033 0.00033 2.12106 R19 2.87814 -0.00022 0.00000 -0.00018 -0.00016 2.87798 R20 2.12784 -0.00008 0.00000 0.00017 0.00017 2.12801 R21 2.12144 -0.00001 0.00000 -0.00032 -0.00032 2.12112 R22 2.65651 0.00242 0.00000 0.00556 0.00559 2.66211 R23 2.30612 0.00154 0.00000 0.00039 0.00039 2.30651 R24 2.66890 -0.00264 0.00000 -0.00582 -0.00579 2.66311 R25 2.30616 -0.00070 0.00000 0.00037 0.00037 2.30652 A1 1.88028 0.00010 0.00000 -0.00247 -0.00266 1.87762 A2 1.73419 -0.00007 0.00000 0.01060 0.01072 1.74491 A3 1.54925 -0.00006 0.00000 -0.00247 -0.00240 1.54686 A4 1.86862 -0.00010 0.00000 -0.00107 -0.00105 1.86757 A5 2.19952 0.00010 0.00000 0.00224 0.00222 2.20174 A6 2.10704 0.00002 0.00000 -0.00359 -0.00359 2.10344 A7 1.68620 -0.00011 0.00000 0.00257 0.00258 1.68879 A8 1.71395 0.00001 0.00000 -0.00291 -0.00287 1.71107 A9 1.65090 0.00014 0.00000 0.00438 0.00431 1.65521 A10 2.09429 -0.00004 0.00000 -0.00043 -0.00041 2.09388 A11 2.09759 0.00005 0.00000 -0.00449 -0.00458 2.09301 A12 2.02565 -0.00003 0.00000 0.00334 0.00342 2.02907 A13 1.69137 -0.00006 0.00000 -0.00235 -0.00234 1.68903 A14 1.70904 -0.00004 0.00000 0.00192 0.00196 1.71100 A15 1.65759 0.00005 0.00000 -0.00197 -0.00204 1.65555 A16 2.09261 0.00017 0.00000 0.00128 0.00130 2.09391 A17 2.08976 -0.00016 0.00000 0.00298 0.00289 2.09265 A18 2.03243 0.00001 0.00000 -0.00331 -0.00324 2.02919 A19 1.87413 -0.00012 0.00000 0.00360 0.00340 1.87753 A20 1.86616 0.00022 0.00000 0.00122 0.00125 1.86741 A21 2.20459 -0.00014 0.00000 -0.00270 -0.00274 2.20185 A22 1.76019 -0.00007 0.00000 -0.01450 -0.01440 1.74579 A23 1.54319 0.00009 0.00000 0.00332 0.00341 1.54660 A24 2.09851 -0.00004 0.00000 0.00474 0.00474 2.10325 A25 2.10579 0.00006 0.00000 0.00123 0.00126 2.10705 A26 2.06390 0.00006 0.00000 -0.00050 -0.00058 2.06333 A27 2.10042 -0.00012 0.00000 -0.00036 -0.00032 2.10010 A28 2.06208 0.00006 0.00000 0.00111 0.00104 2.06312 A29 2.10986 -0.00019 0.00000 -0.00255 -0.00251 2.10735 A30 2.09885 0.00013 0.00000 0.00119 0.00123 2.10008 A31 1.87349 0.00001 0.00000 0.00167 0.00175 1.87524 A32 1.92323 0.00007 0.00000 -0.00199 -0.00189 1.92134 A33 1.98048 -0.00004 0.00000 0.00186 0.00155 1.98202 A34 1.85820 0.00001 0.00000 -0.00028 -0.00032 1.85788 A35 1.90358 0.00000 0.00000 0.00015 0.00025 1.90383 A36 1.92018 -0.00003 0.00000 -0.00144 -0.00135 1.91883 A37 1.98271 0.00003 0.00000 -0.00049 -0.00082 1.98188 A38 1.87760 -0.00002 0.00000 -0.00204 -0.00194 1.87566 A39 1.91847 0.00006 0.00000 0.00266 0.00276 1.92123 A40 1.90418 0.00001 0.00000 -0.00033 -0.00024 1.90395 A41 1.91884 -0.00008 0.00000 -0.00016 -0.00007 1.91878 A42 1.85735 0.00000 0.00000 0.00036 0.00031 1.85766 A43 1.90471 -0.00077 0.00000 -0.00179 -0.00183 1.90288 A44 2.35292 -0.00035 0.00000 -0.00086 -0.00085 2.35207 A45 2.02553 0.00111 0.00000 0.00264 0.00266 2.02819 A46 1.88424 -0.00002 0.00000 0.00007 0.00007 1.88431 A47 1.90101 0.00067 0.00000 0.00159 0.00155 1.90256 A48 2.35092 0.00036 0.00000 0.00106 0.00108 2.35200 A49 2.03121 -0.00103 0.00000 -0.00265 -0.00263 2.02859 D1 0.97734 -0.00013 0.00000 0.02536 0.02536 1.00270 D2 3.09944 0.00003 0.00000 0.02656 0.02659 3.12603 D3 -1.13101 0.00004 0.00000 0.02310 0.02320 -1.10781 D4 -0.96703 -0.00002 0.00000 0.02295 0.02295 -0.94409 D5 1.15506 0.00014 0.00000 0.02415 0.02418 1.17924 D6 -3.07538 0.00014 0.00000 0.02069 0.02078 -3.05460 D7 -3.07811 -0.00003 0.00000 0.02626 0.02624 -3.05187 D8 -0.95601 0.00013 0.00000 0.02746 0.02747 -0.92854 D9 1.09673 0.00014 0.00000 0.02400 0.02407 1.12080 D10 0.03132 0.00007 0.00000 -0.02979 -0.02981 0.00152 D11 -1.84567 0.00010 0.00000 -0.01546 -0.01551 -1.86118 D12 1.79749 0.00002 0.00000 -0.02373 -0.02380 1.77369 D13 1.88258 -0.00001 0.00000 -0.01930 -0.01926 1.86331 D14 0.00559 0.00002 0.00000 -0.00497 -0.00497 0.00062 D15 -2.63444 -0.00006 0.00000 -0.01324 -0.01326 -2.64770 D16 -1.74548 0.00002 0.00000 -0.02558 -0.02553 -1.77101 D17 2.66071 0.00005 0.00000 -0.01125 -0.01123 2.64948 D18 0.02069 -0.00003 0.00000 -0.01953 -0.01952 0.00117 D19 1.94421 0.00004 0.00000 0.00424 0.00412 1.94833 D20 -1.20604 0.00004 0.00000 0.00239 0.00228 -1.20375 D21 -0.00936 -0.00001 0.00000 0.00304 0.00306 -0.00630 D22 3.12358 -0.00001 0.00000 0.00118 0.00123 3.12481 D23 -2.69553 -0.00007 0.00000 0.00702 0.00701 -2.68852 D24 0.43741 -0.00007 0.00000 0.00516 0.00517 0.44258 D25 -1.03109 -0.00008 0.00000 0.02593 0.02592 -1.00517 D26 0.91932 0.00010 0.00000 0.02247 0.02247 0.94179 D27 3.02255 0.00007 0.00000 0.02683 0.02684 3.04939 D28 3.12839 -0.00001 0.00000 0.02641 0.02638 -3.12842 D29 -1.20438 0.00016 0.00000 0.02295 0.02292 -1.18146 D30 0.89884 0.00013 0.00000 0.02731 0.02730 0.92614 D31 1.08312 -0.00002 0.00000 0.02258 0.02248 1.10560 D32 3.03354 0.00016 0.00000 0.01912 0.01902 3.05256 D33 -1.14642 0.00013 0.00000 0.02348 0.02340 -1.12302 D34 -1.81813 0.00002 0.00000 -0.00391 -0.00398 -1.82211 D35 1.15103 0.00006 0.00000 -0.00154 -0.00162 1.14942 D36 -0.01245 -0.00005 0.00000 -0.00588 -0.00588 -0.01833 D37 2.95672 -0.00001 0.00000 -0.00350 -0.00352 2.95320 D38 2.73294 -0.00008 0.00000 -0.00967 -0.00962 2.72332 D39 -0.58108 -0.00005 0.00000 -0.00730 -0.00726 -0.58833 D40 -1.22747 0.00011 0.00000 0.03160 0.03165 -1.19582 D41 2.94622 0.00009 0.00000 0.03375 0.03381 2.98003 D42 0.93074 0.00007 0.00000 0.03306 0.03308 0.96382 D43 0.52465 0.00007 0.00000 0.03642 0.03640 0.56105 D44 -1.58484 0.00006 0.00000 0.03857 0.03856 -1.54628 D45 2.68286 0.00004 0.00000 0.03788 0.03783 2.72069 D46 -2.99817 0.00003 0.00000 0.03203 0.03204 -2.96614 D47 1.17552 0.00002 0.00000 0.03418 0.03420 1.20972 D48 -0.83996 0.00000 0.00000 0.03349 0.03346 -0.80650 D49 -1.14884 -0.00002 0.00000 -0.00117 -0.00110 -1.14995 D50 1.82460 -0.00003 0.00000 -0.00269 -0.00263 1.82197 D51 -2.95150 0.00002 0.00000 -0.00231 -0.00231 -2.95381 D52 0.02194 0.00002 0.00000 -0.00383 -0.00383 0.01811 D53 0.59254 -0.00004 0.00000 -0.00424 -0.00427 0.58827 D54 -2.71720 -0.00004 0.00000 -0.00575 -0.00580 -2.72300 D55 -3.01611 0.00001 0.00000 0.03288 0.03283 -2.98328 D56 -0.99941 0.00006 0.00000 0.03244 0.03243 -0.96698 D57 1.16259 0.00003 0.00000 0.03039 0.03034 1.19293 D58 1.50640 0.00009 0.00000 0.03622 0.03622 1.54262 D59 -2.76009 0.00014 0.00000 0.03578 0.03582 -2.72426 D60 -0.59809 0.00011 0.00000 0.03372 0.03373 -0.56436 D61 -1.24621 -0.00001 0.00000 0.03339 0.03337 -1.21285 D62 0.77048 0.00004 0.00000 0.03295 0.03297 0.80346 D63 2.93248 0.00001 0.00000 0.03090 0.03088 2.96336 D64 -0.00011 -0.00002 0.00000 0.00538 0.00536 0.00525 D65 -3.13130 -0.00001 0.00000 0.00506 0.00501 -3.12629 D66 -1.95664 0.00007 0.00000 0.00692 0.00704 -1.94959 D67 1.19536 0.00008 0.00000 0.00660 0.00670 1.20206 D68 2.67647 0.00002 0.00000 0.01057 0.01059 2.68706 D69 -0.45472 0.00003 0.00000 0.01025 0.01024 -0.44447 D70 0.00991 -0.00005 0.00000 -0.00908 -0.00908 0.00083 D71 -2.96463 -0.00002 0.00000 -0.00720 -0.00719 -2.97182 D72 2.97963 0.00000 0.00000 -0.00655 -0.00657 2.97306 D73 0.00509 0.00004 0.00000 -0.00468 -0.00468 0.00041 D74 0.04850 -0.00006 0.00000 -0.04620 -0.04620 0.00229 D75 2.14299 -0.00006 0.00000 -0.04934 -0.04937 2.09363 D76 -2.10951 -0.00011 0.00000 -0.04920 -0.04917 -2.15868 D77 -2.03891 -0.00004 0.00000 -0.04961 -0.04960 -2.08851 D78 0.05559 -0.00004 0.00000 -0.05276 -0.05276 0.00282 D79 2.08627 -0.00009 0.00000 -0.05262 -0.05257 2.03370 D80 2.21216 -0.00003 0.00000 -0.04855 -0.04859 2.16357 D81 -1.97653 -0.00003 0.00000 -0.05170 -0.05175 -2.02828 D82 0.05415 -0.00008 0.00000 -0.05156 -0.05156 0.00260 D83 0.00926 0.00000 0.00000 0.00036 0.00032 0.00958 D84 -3.12550 0.00001 0.00000 0.00184 0.00179 -3.12371 D85 -0.00576 0.00001 0.00000 -0.00347 -0.00343 -0.00919 D86 3.12758 0.00001 0.00000 -0.00320 -0.00314 3.12444 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.102770 0.001800 NO RMS Displacement 0.023255 0.001200 NO Predicted change in Energy=-6.835878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711805 0.274572 0.181672 2 6 0 0.961262 -0.373078 -0.784362 3 6 0 -0.090123 1.564849 0.799073 4 6 0 -1.166449 -0.730023 -0.641239 5 6 0 0.876594 0.920405 -1.294545 6 1 0 1.076339 1.119472 -2.358451 7 6 0 0.334915 1.917917 -0.479695 8 1 0 0.103422 2.910333 -0.895522 9 1 0 -0.679795 2.276805 1.399580 10 1 0 1.213873 -1.213001 -1.452138 11 6 0 0.633615 0.504366 1.556249 12 1 0 1.466201 1.004828 2.125889 13 1 0 -0.045917 0.046561 2.323366 14 6 0 1.222041 -0.583882 0.668057 15 1 0 2.338753 -0.611628 0.810433 16 1 0 0.836158 -1.588501 0.987007 17 6 0 -2.459431 1.206987 -0.706716 18 8 0 -2.348305 0.760860 -2.038305 19 6 0 -1.576274 -0.418109 -2.038677 20 8 0 -3.120787 2.217541 -0.530241 21 8 0 -1.400011 -0.947160 -3.124404 22 1 0 -0.947026 -1.758579 -0.343857 23 1 0 -1.990748 0.166027 1.232825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915126 0.000000 3 C 2.162371 2.714450 0.000000 4 C 1.408476 2.162186 2.915375 0.000000 5 C 3.048954 1.393038 2.394386 2.706427 0.000000 6 H 3.865207 2.172258 3.395431 3.376322 1.100646 7 C 2.706852 2.394534 1.393040 3.048241 1.397292 8 H 3.376778 3.395443 2.172427 3.863861 2.171826 9 H 2.560719 3.805858 1.102362 3.666441 3.394182 10 H 3.666305 1.102364 3.805890 2.560616 2.165644 11 C 2.728234 2.521056 1.490548 3.097240 2.891220 12 H 3.796443 3.259318 2.120427 4.194943 3.471906 13 H 2.722871 3.293703 2.151888 3.263059 3.834567 14 C 3.095313 1.490626 2.521108 2.727727 2.496802 15 H 4.193771 2.120792 3.261383 3.795762 2.985962 16 H 3.257563 2.151895 3.291949 2.720037 3.391419 17 C 1.489153 3.768790 2.830033 2.329828 3.399520 18 O 2.360065 3.716372 3.714364 2.360362 3.313398 19 C 2.329833 2.830976 3.767438 1.489322 2.891697 20 O 2.503434 4.841385 3.373130 3.538346 4.271507 21 O 3.538359 3.373571 4.839387 2.503560 3.466859 22 H 2.234898 2.399004 3.617422 1.092936 3.377329 23 H 1.092938 3.615804 2.399420 2.234835 3.895938 6 7 8 9 10 6 H 0.000000 7 C 2.171854 0.000000 8 H 2.508767 1.100632 0.000000 9 H 4.306533 2.165667 2.506448 0.000000 10 H 2.506142 3.394239 4.306368 4.888457 0.000000 11 C 3.987384 2.496480 3.475767 2.211589 3.512327 12 H 4.502715 2.983724 3.823224 2.598220 4.217192 13 H 4.932545 3.391778 4.311001 2.495830 4.174685 14 C 3.475974 2.891942 3.988186 3.512212 2.211580 15 H 3.825209 3.475399 4.506795 4.219215 2.597351 16 H 4.310788 3.833722 4.931564 4.172399 2.496617 17 C 3.903531 2.892288 3.083059 2.957719 4.461519 18 O 3.458220 3.311754 3.455019 4.111091 4.114466 19 C 3.082656 3.397070 3.899578 4.459579 2.959865 20 O 4.707863 3.469035 3.317968 3.112260 5.604265 21 O 3.315111 4.267683 4.701965 5.601705 3.114408 22 H 4.054105 3.895953 4.817314 4.404011 2.489061 23 H 4.818023 3.377950 4.055444 2.490339 4.402310 11 12 13 14 15 11 C 0.000000 12 H 1.126123 0.000000 13 H 1.122416 1.801048 0.000000 14 C 1.522963 2.169997 2.178353 0.000000 15 H 2.170065 2.259359 2.899798 1.126094 0.000000 16 H 2.178337 2.901614 2.288523 1.122450 1.800903 17 C 3.896359 4.845112 4.043888 4.318617 5.350857 18 O 4.677440 5.652476 4.983511 4.677617 5.653985 19 C 4.319497 5.350235 4.646001 3.896724 4.845855 20 O 4.624277 5.437477 4.723457 5.305096 6.293503 21 O 5.305759 6.292139 5.700812 4.624921 5.438188 22 H 3.351082 4.422638 3.344340 2.666221 3.666637 23 H 2.665775 3.667649 2.232917 3.347139 4.419021 16 17 18 19 20 16 H 0.000000 17 C 4.641589 0.000000 18 O 4.981246 1.408725 0.000000 19 C 4.042822 2.279259 1.409255 0.000000 20 O 5.696087 1.220555 2.234481 3.406986 0.000000 21 O 4.723926 3.407042 2.235219 1.220560 4.439154 22 H 2.231562 3.348674 3.343996 2.250606 4.535362 23 H 3.336194 2.250573 3.343944 3.348989 2.931569 21 22 23 21 O 0.000000 22 H 2.931730 0.000000 23 H 4.535813 2.698035 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 -0.277425 -0.704396 -1.026216 2 6 0 1.304222 1.357283 0.295084 3 6 0 1.302065 -1.357164 0.298532 4 6 0 -0.277298 0.704081 -1.026721 5 6 0 0.846806 0.700451 1.435214 6 1 0 0.350432 1.257736 2.244207 7 6 0 0.845182 -0.696839 1.436861 8 1 0 0.347184 -1.251028 2.246961 9 1 0 1.150991 -2.444158 0.194496 10 1 0 1.154978 2.444294 0.188597 11 6 0 2.401627 -0.763322 -0.513901 12 1 0 3.375401 -1.130651 -0.083800 13 1 0 2.353977 -1.148471 -1.567090 14 6 0 2.401863 0.759637 -0.517302 15 1 0 3.376893 1.128694 -0.091625 16 1 0 2.351593 1.140046 -1.572127 17 6 0 -1.467078 -1.139484 -0.243273 18 8 0 -2.154575 -0.000041 0.218813 19 6 0 -1.466578 1.139775 -0.243226 20 8 0 -1.950109 -2.219291 0.057481 21 8 0 -1.948593 2.219863 0.058170 22 1 0 0.141878 1.348594 -1.803511 23 1 0 0.142577 -1.349440 -1.802122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577742 0.8581926 0.6510151 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6285929065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004372 0.000223 0.000787 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044752119E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9989 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 0.000054956 0.000007412 0.000062285 2 6 0.000050673 -0.000024306 0.000087924 3 6 0.000016038 0.000009228 0.000037265 4 6 0.000012869 0.000023986 -0.000084330 5 6 -0.000073238 0.000068984 -0.000021092 6 1 0.000002984 0.000006569 0.000007970 7 6 0.000034922 -0.000055958 -0.000077780 8 1 0.000006483 -0.000000386 0.000010772 9 1 -0.000008028 -0.000008428 0.000004584 10 1 0.000004703 -0.000003152 0.000004394 11 6 -0.000016598 0.000002444 0.000003679 12 1 -0.000001391 -0.000013531 0.000010296 13 1 -0.000000387 0.000003178 0.000004509 14 6 -0.000045490 -0.000010525 -0.000051810 15 1 -0.000002074 0.000016435 -0.000005613 16 1 0.000010085 -0.000000121 -0.000007407 17 6 -0.000029271 0.000006182 0.000065861 18 8 0.000159666 -0.000288039 -0.000193853 19 6 -0.000082651 0.000105594 0.000051187 20 8 -0.000036575 0.000098457 0.000057729 21 8 -0.000038118 0.000060418 0.000043824 22 1 -0.000012767 0.000003975 0.000001704 23 1 -0.000006793 -0.000008414 -0.000012099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288039 RMS 0.000060015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220283 RMS 0.000029489 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 18 21 22 26 28 29 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08365 0.00078 0.00251 0.00821 0.00994 Eigenvalues --- 0.01026 0.01376 0.01537 0.01843 0.02214 Eigenvalues --- 0.02309 0.02799 0.03066 0.03093 0.03240 Eigenvalues --- 0.03398 0.03625 0.03728 0.03746 0.03839 Eigenvalues --- 0.04114 0.04331 0.04633 0.04723 0.05417 Eigenvalues --- 0.05784 0.06364 0.06633 0.06730 0.07331 Eigenvalues --- 0.08508 0.09519 0.10064 0.10323 0.10562 Eigenvalues --- 0.12109 0.13516 0.15660 0.18053 0.23971 Eigenvalues --- 0.25352 0.29902 0.31226 0.33042 0.34245 Eigenvalues --- 0.38951 0.39252 0.39886 0.40082 0.40129 Eigenvalues --- 0.40551 0.40600 0.40883 0.41148 0.42139 Eigenvalues --- 0.44837 0.45930 0.46550 0.60087 0.75884 Eigenvalues --- 0.84282 0.95344 0.97183 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62488 0.56649 0.18364 -0.13390 -0.12178 D68 D54 D69 A23 R9 1 0.11603 -0.11393 0.10803 -0.10767 -0.10473 RFO step: Lambda0=7.577948345D-09 Lambda=-6.99546319D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062922 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08629 -0.00002 0.00000 0.00040 0.00040 4.08669 R2 2.66163 0.00001 0.00000 0.00002 0.00002 2.66165 R3 2.81409 0.00003 0.00000 0.00011 0.00011 2.81420 R4 2.06535 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R5 4.08594 0.00000 0.00000 -0.00008 -0.00008 4.08586 R6 2.63246 0.00004 0.00000 0.00005 0.00005 2.63251 R7 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R8 2.81688 -0.00005 0.00000 -0.00032 -0.00032 2.81656 R9 2.63247 0.00004 0.00000 0.00000 0.00000 2.63246 R10 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R11 2.81673 -0.00001 0.00000 -0.00007 -0.00007 2.81665 R12 2.81441 -0.00005 0.00000 -0.00018 -0.00018 2.81423 R13 2.06535 -0.00001 0.00000 0.00002 0.00002 2.06537 R14 2.07992 -0.00001 0.00000 -0.00002 -0.00002 2.07990 R15 2.64050 -0.00006 0.00000 -0.00011 -0.00011 2.64039 R16 2.07989 -0.00001 0.00000 0.00001 0.00001 2.07990 R17 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12806 R18 2.12106 0.00000 0.00000 0.00003 0.00003 2.12108 R19 2.87798 0.00000 0.00000 0.00007 0.00007 2.87805 R20 2.12801 0.00000 0.00000 0.00004 0.00004 2.12805 R21 2.12112 -0.00001 0.00000 -0.00002 -0.00002 2.12110 R22 2.66211 0.00017 0.00000 0.00081 0.00081 2.66291 R23 2.30651 0.00011 0.00000 0.00004 0.00004 2.30656 R24 2.66311 -0.00022 0.00000 -0.00098 -0.00098 2.66213 R25 2.30652 -0.00007 0.00000 0.00002 0.00002 2.30654 A1 1.87762 0.00001 0.00000 0.00004 0.00004 1.87766 A2 1.74491 0.00001 0.00000 0.00005 0.00005 1.74496 A3 1.54686 -0.00001 0.00000 -0.00009 -0.00009 1.54677 A4 1.86757 -0.00002 0.00000 -0.00002 -0.00002 1.86754 A5 2.20174 0.00001 0.00000 -0.00006 -0.00006 2.20168 A6 2.10344 0.00001 0.00000 0.00009 0.00009 2.10353 A7 1.68879 0.00000 0.00000 -0.00037 -0.00037 1.68842 A8 1.71107 0.00000 0.00000 0.00000 0.00000 1.71107 A9 1.65521 -0.00001 0.00000 0.00050 0.00050 1.65571 A10 2.09388 0.00000 0.00000 0.00011 0.00011 2.09398 A11 2.09301 0.00001 0.00000 -0.00001 -0.00001 2.09299 A12 2.02907 -0.00001 0.00000 -0.00014 -0.00014 2.02893 A13 1.68903 0.00000 0.00000 -0.00006 -0.00006 1.68897 A14 1.71100 0.00000 0.00000 0.00007 0.00007 1.71108 A15 1.65555 -0.00001 0.00000 -0.00054 -0.00054 1.65500 A16 2.09391 0.00000 0.00000 -0.00004 -0.00004 2.09387 A17 2.09265 0.00001 0.00000 0.00023 0.00023 2.09288 A18 2.02919 0.00000 0.00000 0.00001 0.00001 2.02920 A19 1.87753 -0.00001 0.00000 -0.00007 -0.00007 1.87746 A20 1.86741 0.00001 0.00000 0.00000 0.00000 1.86741 A21 2.20185 -0.00001 0.00000 -0.00004 -0.00004 2.20181 A22 1.74579 0.00001 0.00000 0.00065 0.00065 1.74644 A23 1.54660 0.00001 0.00000 -0.00020 -0.00020 1.54640 A24 2.10325 -0.00001 0.00000 -0.00012 -0.00012 2.10313 A25 2.10705 0.00001 0.00000 0.00009 0.00009 2.10714 A26 2.06333 -0.00001 0.00000 -0.00011 -0.00011 2.06321 A27 2.10010 0.00000 0.00000 0.00004 0.00004 2.10015 A28 2.06312 0.00001 0.00000 0.00016 0.00016 2.06327 A29 2.10735 -0.00001 0.00000 -0.00017 -0.00017 2.10718 A30 2.10008 0.00000 0.00000 0.00002 0.00002 2.10010 A31 1.87524 0.00001 0.00000 0.00019 0.00019 1.87543 A32 1.92134 0.00001 0.00000 0.00007 0.00007 1.92141 A33 1.98202 -0.00002 0.00000 -0.00015 -0.00015 1.98187 A34 1.85788 -0.00001 0.00000 -0.00020 -0.00020 1.85768 A35 1.90383 0.00000 0.00000 0.00004 0.00004 1.90386 A36 1.91883 0.00001 0.00000 0.00004 0.00004 1.91888 A37 1.98188 0.00002 0.00000 0.00019 0.00019 1.98207 A38 1.87566 -0.00001 0.00000 -0.00023 -0.00023 1.87543 A39 1.92123 -0.00001 0.00000 0.00007 0.00007 1.92129 A40 1.90395 -0.00001 0.00000 -0.00015 -0.00015 1.90380 A41 1.91878 0.00001 0.00000 0.00004 0.00004 1.91882 A42 1.85766 0.00001 0.00000 0.00007 0.00007 1.85773 A43 1.90288 -0.00006 0.00000 -0.00031 -0.00031 1.90257 A44 2.35207 -0.00002 0.00000 -0.00004 -0.00004 2.35203 A45 2.02819 0.00008 0.00000 0.00036 0.00036 2.02855 A46 1.88431 0.00001 0.00000 0.00005 0.00005 1.88436 A47 1.90256 0.00006 0.00000 0.00029 0.00029 1.90285 A48 2.35200 0.00002 0.00000 0.00005 0.00005 2.35205 A49 2.02859 -0.00008 0.00000 -0.00034 -0.00034 2.02825 D1 1.00270 0.00000 0.00000 -0.00050 -0.00050 1.00220 D2 3.12603 0.00000 0.00000 -0.00053 -0.00053 3.12549 D3 -1.10781 -0.00001 0.00000 -0.00062 -0.00062 -1.10843 D4 -0.94409 0.00001 0.00000 -0.00050 -0.00050 -0.94459 D5 1.17924 0.00001 0.00000 -0.00054 -0.00054 1.17870 D6 -3.05460 0.00001 0.00000 -0.00063 -0.00063 -3.05523 D7 -3.05187 0.00000 0.00000 -0.00058 -0.00058 -3.05245 D8 -0.92854 0.00000 0.00000 -0.00062 -0.00062 -0.92916 D9 1.12080 0.00000 0.00000 -0.00071 -0.00071 1.12010 D10 0.00152 0.00000 0.00000 0.00050 0.00050 0.00201 D11 -1.86118 -0.00001 0.00000 -0.00020 -0.00020 -1.86138 D12 1.77369 0.00000 0.00000 0.00015 0.00015 1.77384 D13 1.86331 0.00001 0.00000 0.00056 0.00056 1.86388 D14 0.00062 0.00000 0.00000 -0.00014 -0.00014 0.00048 D15 -2.64770 0.00001 0.00000 0.00022 0.00022 -2.64748 D16 -1.77101 0.00000 0.00000 0.00061 0.00061 -1.77040 D17 2.64948 -0.00001 0.00000 -0.00009 -0.00009 2.64939 D18 0.00117 0.00000 0.00000 0.00026 0.00026 0.00143 D19 1.94833 0.00001 0.00000 0.00028 0.00028 1.94860 D20 -1.20375 0.00001 0.00000 0.00061 0.00061 -1.20315 D21 -0.00630 0.00000 0.00000 0.00021 0.00021 -0.00608 D22 3.12481 0.00001 0.00000 0.00054 0.00054 3.12535 D23 -2.68852 0.00001 0.00000 0.00022 0.00022 -2.68830 D24 0.44258 0.00001 0.00000 0.00055 0.00055 0.44313 D25 -1.00517 -0.00001 0.00000 -0.00065 -0.00065 -1.00582 D26 0.94179 0.00001 0.00000 -0.00041 -0.00041 0.94138 D27 3.04939 0.00000 0.00000 -0.00052 -0.00052 3.04887 D28 -3.12842 -0.00001 0.00000 -0.00068 -0.00068 -3.12909 D29 -1.18146 0.00001 0.00000 -0.00043 -0.00043 -1.18189 D30 0.92614 0.00000 0.00000 -0.00054 -0.00054 0.92560 D31 1.10560 0.00000 0.00000 -0.00063 -0.00063 1.10497 D32 3.05256 0.00001 0.00000 -0.00039 -0.00039 3.05217 D33 -1.12302 0.00001 0.00000 -0.00050 -0.00050 -1.12352 D34 -1.82211 0.00000 0.00000 0.00061 0.00061 -1.82150 D35 1.14942 0.00001 0.00000 0.00076 0.00076 1.15018 D36 -0.01833 0.00000 0.00000 0.00041 0.00041 -0.01792 D37 2.95320 0.00001 0.00000 0.00056 0.00056 2.95376 D38 2.72332 0.00001 0.00000 0.00025 0.00025 2.72357 D39 -0.58833 0.00002 0.00000 0.00040 0.00040 -0.58793 D40 -1.19582 -0.00001 0.00000 0.00099 0.00099 -1.19483 D41 2.98003 0.00000 0.00000 0.00122 0.00122 2.98125 D42 0.96382 0.00001 0.00000 0.00123 0.00123 0.96505 D43 0.56105 -0.00001 0.00000 0.00086 0.00086 0.56191 D44 -1.54628 0.00000 0.00000 0.00109 0.00109 -1.54520 D45 2.72069 0.00000 0.00000 0.00110 0.00110 2.72179 D46 -2.96614 0.00000 0.00000 0.00076 0.00076 -2.96537 D47 1.20972 0.00001 0.00000 0.00099 0.00099 1.21071 D48 -0.80650 0.00001 0.00000 0.00100 0.00100 -0.80549 D49 -1.14995 0.00000 0.00000 0.00047 0.00047 -1.14947 D50 1.82197 0.00001 0.00000 0.00057 0.00057 1.82254 D51 -2.95381 0.00000 0.00000 0.00043 0.00043 -2.95338 D52 0.01811 0.00001 0.00000 0.00053 0.00053 0.01864 D53 0.58827 -0.00001 0.00000 -0.00015 -0.00015 0.58812 D54 -2.72300 0.00000 0.00000 -0.00005 -0.00005 -2.72305 D55 -2.98328 0.00000 0.00000 0.00112 0.00112 -2.98216 D56 -0.96698 0.00000 0.00000 0.00103 0.00103 -0.96595 D57 1.19293 0.00001 0.00000 0.00103 0.00103 1.19396 D58 1.54262 0.00001 0.00000 0.00147 0.00147 1.54409 D59 -2.72426 0.00001 0.00000 0.00138 0.00138 -2.72288 D60 -0.56436 0.00002 0.00000 0.00138 0.00138 -0.56298 D61 -1.21285 -0.00001 0.00000 0.00093 0.00093 -1.21192 D62 0.80346 0.00000 0.00000 0.00084 0.00084 0.80429 D63 2.96336 0.00000 0.00000 0.00084 0.00084 2.96420 D64 0.00525 0.00000 0.00000 0.00003 0.00003 0.00527 D65 -3.12629 0.00000 0.00000 0.00018 0.00018 -3.12611 D66 -1.94959 0.00001 0.00000 -0.00015 -0.00015 -1.94974 D67 1.20206 0.00001 0.00000 0.00000 0.00000 1.20206 D68 2.68706 0.00000 0.00000 -0.00028 -0.00028 2.68678 D69 -0.44447 0.00000 0.00000 -0.00013 -0.00013 -0.44460 D70 0.00083 -0.00001 0.00000 -0.00069 -0.00069 0.00014 D71 -2.97182 -0.00001 0.00000 -0.00076 -0.00076 -2.97259 D72 2.97306 0.00001 0.00000 -0.00053 -0.00053 2.97253 D73 0.00041 0.00000 0.00000 -0.00061 -0.00061 -0.00020 D74 0.00229 0.00000 0.00000 -0.00158 -0.00158 0.00071 D75 2.09363 -0.00001 0.00000 -0.00186 -0.00186 2.09177 D76 -2.15868 0.00000 0.00000 -0.00184 -0.00184 -2.16052 D77 -2.08851 0.00000 0.00000 -0.00176 -0.00176 -2.09027 D78 0.00282 -0.00001 0.00000 -0.00204 -0.00204 0.00079 D79 2.03370 -0.00001 0.00000 -0.00201 -0.00201 2.03169 D80 2.16357 0.00000 0.00000 -0.00157 -0.00157 2.16200 D81 -2.02828 0.00000 0.00000 -0.00185 -0.00185 -2.03013 D82 0.00260 0.00000 0.00000 -0.00182 -0.00182 0.00077 D83 0.00958 0.00000 0.00000 -0.00020 -0.00020 0.00939 D84 -3.12371 0.00000 0.00000 -0.00046 -0.00046 -3.12417 D85 -0.00919 0.00000 0.00000 0.00011 0.00011 -0.00909 D86 3.12444 0.00000 0.00000 -0.00001 -0.00001 3.12443 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003118 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-3.459975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711640 0.274592 0.181622 2 6 0 0.961359 -0.373260 -0.784159 3 6 0 -0.089795 1.565033 0.798988 4 6 0 -1.166405 -0.729859 -0.641562 5 6 0 0.876504 0.920083 -1.294736 6 1 0 1.075795 1.118897 -2.358762 7 6 0 0.335350 1.917759 -0.479838 8 1 0 0.104313 2.910324 -0.895570 9 1 0 -0.679432 2.277218 1.399263 10 1 0 1.214048 -1.213431 -1.451604 11 6 0 0.633106 0.504209 1.556407 12 1 0 1.465098 1.004206 2.127314 13 1 0 -0.047194 0.046004 2.322623 14 6 0 1.222383 -0.583553 0.668118 15 1 0 2.339185 -0.609978 0.810212 16 1 0 0.837683 -1.588548 0.987272 17 6 0 -2.459593 1.207073 -0.706520 18 8 0 -2.348707 0.760465 -2.038420 19 6 0 -1.576750 -0.417936 -2.038741 20 8 0 -3.120609 2.217828 -0.529773 21 8 0 -1.400944 -0.946927 -3.124582 22 1 0 -0.947006 -1.758488 -0.344376 23 1 0 -1.990246 0.165846 1.232826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915025 0.000000 3 C 2.162581 2.714454 0.000000 4 C 1.408487 2.162146 2.915613 0.000000 5 C 3.048734 1.393063 2.394446 2.705998 0.000000 6 H 3.864738 2.172327 3.395442 3.375521 1.100635 7 C 2.706971 2.394424 1.393040 3.048163 1.397234 8 H 3.377145 3.395418 2.172329 3.863959 2.171790 9 H 2.560979 3.805859 1.102365 3.666691 3.394168 10 H 3.666237 1.102371 3.805921 2.560580 2.165739 11 C 2.727745 2.521101 1.490509 3.097132 2.891575 12 H 3.796013 3.260037 2.120535 4.195052 3.473318 13 H 2.721492 3.293183 2.151913 3.262052 3.834386 14 C 3.095413 1.490458 2.520984 2.728181 2.496667 15 H 4.193659 2.120486 3.260482 3.796206 2.985185 16 H 3.258744 2.151787 3.292528 2.721546 3.391503 17 C 1.489212 3.769137 2.830306 2.329863 3.399692 18 O 2.360193 3.716858 3.714955 2.360109 3.313688 19 C 2.329765 2.831602 3.767745 1.489225 2.891763 20 O 2.503486 4.841581 3.373066 3.538399 4.271560 21 O 3.538309 3.374485 4.839778 2.503501 3.467107 22 H 2.234895 2.398775 3.617718 1.092947 3.376850 23 H 1.092921 3.615361 2.399511 2.234799 3.895600 6 7 8 9 10 6 H 0.000000 7 C 2.171818 0.000000 8 H 2.508769 1.100635 0.000000 9 H 4.306423 2.165644 2.506259 0.000000 10 H 2.506353 3.394228 4.306511 4.888490 0.000000 11 C 3.987777 2.496613 3.475803 2.211563 3.512251 12 H 4.504397 2.984653 3.823984 2.598004 4.217771 13 H 4.932299 3.391695 4.310922 2.496124 4.173930 14 C 3.475892 2.891572 3.987778 3.512191 2.211342 15 H 3.824600 3.474052 4.505206 4.218404 2.597287 16 H 4.310789 3.833919 4.931813 4.173191 2.496093 17 C 3.903415 2.892778 3.083896 2.957787 4.462021 18 O 3.458079 3.312501 3.456198 4.111530 4.115075 19 C 3.082250 3.397318 3.900016 4.459698 2.960760 20 O 4.707723 3.469320 3.318656 3.111921 5.604691 21 O 3.314867 4.267998 4.702412 5.601863 3.115777 22 H 4.053249 3.895841 4.817353 4.404407 2.488614 23 H 4.817512 3.377989 4.055787 2.490749 4.401825 11 12 13 14 15 11 C 0.000000 12 H 1.126118 0.000000 13 H 1.122429 1.800923 0.000000 14 C 1.523001 2.170056 2.178429 0.000000 15 H 2.170006 2.259287 2.900432 1.126116 0.000000 16 H 2.178394 2.900986 2.288652 1.122439 1.800960 17 C 3.896106 4.845097 4.042704 4.318902 5.350740 18 O 4.677569 5.653128 4.982580 4.678077 5.654127 19 C 4.319595 5.350826 4.645027 3.897391 4.846438 20 O 4.623744 5.437067 4.722167 5.305116 6.292964 21 O 5.306111 6.293133 5.700052 4.625846 5.439182 22 H 3.351049 4.422667 3.343462 2.666808 3.667588 23 H 2.664802 3.666382 2.231024 3.346861 4.418651 16 17 18 19 20 16 H 0.000000 17 C 4.642893 0.000000 18 O 4.982545 1.409153 0.000000 19 C 4.044327 2.279227 1.408739 0.000000 20 O 5.697192 1.220576 2.235118 3.407013 0.000000 21 O 4.725513 3.406975 2.234545 1.220570 4.439139 22 H 2.233223 3.348674 3.343602 2.250451 4.535417 23 H 3.336971 2.250667 3.344116 3.348869 2.931741 21 22 23 21 O 0.000000 22 H 2.931593 0.000000 23 H 4.535696 2.697957 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 -0.277228 -0.704345 -1.026035 2 6 0 1.304328 1.357560 0.294798 3 6 0 1.302526 -1.356890 0.298850 4 6 0 -0.277563 0.704142 -1.026392 5 6 0 0.846691 0.700959 1.435003 6 1 0 0.349872 1.258276 2.243685 7 6 0 0.845692 -0.696273 1.437028 8 1 0 0.348226 -1.250490 2.247441 9 1 0 1.151467 -2.443922 0.195159 10 1 0 1.155208 2.444561 0.187970 11 6 0 2.401464 -0.763147 -0.514427 12 1 0 3.375635 -1.130970 -0.085661 13 1 0 2.352675 -1.147821 -1.567752 14 6 0 2.402078 0.759851 -0.517085 15 1 0 3.376901 1.128312 -0.090360 16 1 0 2.352783 1.140828 -1.571739 17 6 0 -1.466891 -1.139888 -0.243248 18 8 0 -2.154864 -0.000092 0.218563 19 6 0 -1.467114 1.139340 -0.243218 20 8 0 -1.949337 -2.219921 0.057719 21 8 0 -1.949692 2.219218 0.058063 22 1 0 0.141347 1.348845 -1.803183 23 1 0 0.143127 -1.349111 -1.801956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578194 0.8580878 0.6509456 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6224547582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000018 -0.000108 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045959743E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9989 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 0.000004576 0.000027305 -0.000013922 2 6 0.000014972 0.000006716 -0.000058718 3 6 0.000003822 0.000012650 0.000018081 4 6 0.000032081 -0.000025986 0.000046246 5 6 -0.000026345 -0.000000871 -0.000019154 6 1 0.000011295 0.000004086 0.000004425 7 6 -0.000007051 0.000017765 -0.000020290 8 1 -0.000001960 -0.000002130 0.000000941 9 1 -0.000003094 -0.000007382 0.000005539 10 1 -0.000003082 0.000006257 -0.000012242 11 6 0.000008833 -0.000023964 -0.000005956 12 1 0.000004287 -0.000006746 -0.000003727 13 1 0.000001262 0.000002934 -0.000001001 14 6 -0.000008280 -0.000013094 0.000076458 15 1 -0.000000074 0.000001495 0.000007883 16 1 -0.000000690 0.000000499 -0.000003493 17 6 0.000007288 -0.000027303 -0.000056383 18 8 -0.000116462 0.000205986 0.000136474 19 6 0.000040498 -0.000084249 -0.000029574 20 8 0.000036158 -0.000055618 -0.000045026 21 8 0.000025643 -0.000048129 -0.000032724 22 1 -0.000002408 0.000007200 0.000015103 23 1 -0.000021269 0.000002579 -0.000008938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205986 RMS 0.000041314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155218 RMS 0.000020821 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 18 21 22 26 28 29 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08382 -0.00416 0.00384 0.00818 0.01012 Eigenvalues --- 0.01017 0.01349 0.01538 0.01850 0.02211 Eigenvalues --- 0.02301 0.02800 0.03053 0.03095 0.03237 Eigenvalues --- 0.03423 0.03619 0.03727 0.03745 0.03839 Eigenvalues --- 0.04110 0.04323 0.04632 0.04717 0.05422 Eigenvalues --- 0.05776 0.06363 0.06630 0.06728 0.07334 Eigenvalues --- 0.08512 0.09518 0.10065 0.10332 0.10558 Eigenvalues --- 0.12109 0.13514 0.15661 0.18065 0.24018 Eigenvalues --- 0.26655 0.29910 0.31249 0.33209 0.34364 Eigenvalues --- 0.38967 0.39274 0.39887 0.40079 0.40131 Eigenvalues --- 0.40554 0.40605 0.40884 0.41147 0.42145 Eigenvalues --- 0.44840 0.45950 0.46552 0.60058 0.75894 Eigenvalues --- 0.84257 0.95598 0.97189 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62404 0.56737 0.18350 -0.13603 -0.12321 D68 D54 D69 A23 R9 1 0.11793 -0.11195 0.10983 -0.10680 -0.10446 RFO step: Lambda0=8.731694395D-10 Lambda=-4.15640486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05965733 RMS(Int)= 0.00253073 Iteration 2 RMS(Cart)= 0.00300075 RMS(Int)= 0.00059547 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00059546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08669 0.00000 0.00000 0.01540 0.01535 4.10204 R2 2.66165 0.00001 0.00000 -0.00214 -0.00288 2.65878 R3 2.81420 -0.00001 0.00000 -0.00402 -0.00414 2.81006 R4 2.06532 0.00000 0.00000 0.00015 0.00015 2.06547 R5 4.08586 0.00000 0.00000 -0.00865 -0.00883 4.07704 R6 2.63251 0.00001 0.00000 0.00077 0.00098 2.63348 R7 2.08318 0.00000 0.00000 -0.00066 -0.00066 2.08252 R8 2.81656 0.00006 0.00000 0.01227 0.01235 2.82890 R9 2.63246 0.00002 0.00000 -0.00115 -0.00109 2.63138 R10 2.08317 0.00000 0.00000 -0.00010 -0.00010 2.08307 R11 2.81665 0.00002 0.00000 0.00171 0.00169 2.81835 R12 2.81423 0.00003 0.00000 0.00659 0.00650 2.82072 R13 2.06537 0.00000 0.00000 0.00042 0.00042 2.06579 R14 2.07990 0.00000 0.00000 -0.00045 -0.00045 2.07945 R15 2.64039 0.00001 0.00000 0.00092 0.00120 2.64159 R16 2.07990 0.00000 0.00000 0.00033 0.00033 2.08023 R17 2.12806 0.00000 0.00000 -0.00126 -0.00126 2.12679 R18 2.12108 0.00000 0.00000 0.00196 0.00196 2.12305 R19 2.87805 -0.00002 0.00000 -0.00604 -0.00596 2.87210 R20 2.12805 0.00000 0.00000 0.00134 0.00134 2.12939 R21 2.12110 0.00000 0.00000 -0.00241 -0.00241 2.11869 R22 2.66291 -0.00012 0.00000 -0.02720 -0.02691 2.63600 R23 2.30656 -0.00007 0.00000 -0.00170 -0.00170 2.30486 R24 2.66213 0.00016 0.00000 0.03430 0.03462 2.69675 R25 2.30654 0.00005 0.00000 0.00004 0.00004 2.30658 A1 1.87766 0.00000 0.00000 -0.02016 -0.02076 1.85691 A2 1.74496 0.00000 0.00000 0.02493 0.02544 1.77039 A3 1.54677 0.00000 0.00000 0.00571 0.00588 1.55265 A4 1.86754 0.00001 0.00000 0.00022 0.00047 1.86802 A5 2.20168 0.00000 0.00000 0.00195 0.00170 2.20339 A6 2.10353 -0.00001 0.00000 -0.00696 -0.00700 2.09654 A7 1.68842 0.00000 0.00000 -0.00416 -0.00362 1.68479 A8 1.71107 0.00000 0.00000 0.00115 0.00104 1.71211 A9 1.65571 -0.00001 0.00000 0.01920 0.01863 1.67434 A10 2.09398 -0.00001 0.00000 0.00178 0.00191 2.09589 A11 2.09299 0.00001 0.00000 -0.01622 -0.01719 2.07581 A12 2.02893 0.00000 0.00000 0.00824 0.00898 2.03791 A13 1.68897 0.00000 0.00000 -0.00406 -0.00346 1.68551 A14 1.71108 0.00000 0.00000 0.01103 0.01091 1.72199 A15 1.65500 0.00000 0.00000 -0.03088 -0.03115 1.62385 A16 2.09387 0.00000 0.00000 -0.00461 -0.00442 2.08945 A17 2.09288 0.00001 0.00000 0.01547 0.01402 2.10691 A18 2.02920 0.00000 0.00000 -0.00158 -0.00067 2.02853 A19 1.87746 0.00001 0.00000 0.02342 0.02292 1.90038 A20 1.86741 -0.00001 0.00000 0.00147 0.00169 1.86910 A21 2.20181 0.00000 0.00000 -0.01096 -0.01125 2.19056 A22 1.74644 0.00000 0.00000 -0.01520 -0.01486 1.73157 A23 1.54640 0.00000 0.00000 -0.00256 -0.00229 1.54412 A24 2.10313 0.00001 0.00000 0.00647 0.00657 2.10970 A25 2.10714 0.00000 0.00000 0.00470 0.00500 2.11214 A26 2.06321 0.00000 0.00000 -0.00085 -0.00160 2.06162 A27 2.10015 0.00000 0.00000 -0.00115 -0.00085 2.09930 A28 2.06327 0.00000 0.00000 0.00586 0.00502 2.06829 A29 2.10718 0.00000 0.00000 -0.00771 -0.00730 2.09988 A30 2.10010 0.00000 0.00000 0.00151 0.00194 2.10204 A31 1.87543 0.00000 0.00000 0.01383 0.01494 1.89037 A32 1.92141 -0.00001 0.00000 -0.01129 -0.01013 1.91128 A33 1.98187 0.00001 0.00000 0.00749 0.00375 1.98563 A34 1.85768 0.00000 0.00000 -0.00409 -0.00461 1.85307 A35 1.90386 -0.00001 0.00000 -0.00412 -0.00326 1.90060 A36 1.91888 0.00000 0.00000 -0.00215 -0.00091 1.91796 A37 1.98207 -0.00001 0.00000 -0.00247 -0.00602 1.97605 A38 1.87543 0.00001 0.00000 -0.01068 -0.00975 1.86568 A39 1.92129 0.00000 0.00000 0.00385 0.00499 1.92628 A40 1.90380 -0.00001 0.00000 -0.00547 -0.00477 1.89903 A41 1.91882 0.00001 0.00000 0.00891 0.01018 1.92900 A42 1.85773 0.00000 0.00000 0.00582 0.00532 1.86305 A43 1.90257 0.00005 0.00000 0.01120 0.01080 1.91337 A44 2.35203 0.00002 0.00000 0.00491 0.00510 2.35713 A45 2.02855 -0.00006 0.00000 -0.01606 -0.01587 2.01268 A46 1.88436 -0.00001 0.00000 -0.00165 -0.00160 1.88276 A47 1.90285 -0.00004 0.00000 -0.01113 -0.01146 1.89139 A48 2.35205 -0.00002 0.00000 -0.00382 -0.00365 2.34839 A49 2.02825 0.00006 0.00000 0.01493 0.01510 2.04335 D1 1.00220 0.00001 0.00000 0.03396 0.03395 1.03616 D2 3.12549 0.00001 0.00000 0.03071 0.03101 -3.12668 D3 -1.10843 0.00000 0.00000 0.02469 0.02575 -1.08269 D4 -0.94459 0.00000 0.00000 0.02982 0.02990 -0.91469 D5 1.17870 0.00000 0.00000 0.02658 0.02696 1.20566 D6 -3.05523 0.00000 0.00000 0.02055 0.02170 -3.03353 D7 -3.05245 0.00001 0.00000 0.03391 0.03360 -3.01885 D8 -0.92916 0.00001 0.00000 0.03067 0.03066 -0.89850 D9 1.12010 0.00000 0.00000 0.02464 0.02540 1.14550 D10 0.00201 -0.00001 0.00000 -0.04344 -0.04343 -0.04141 D11 -1.86138 -0.00001 0.00000 -0.03663 -0.03690 -1.89828 D12 1.77384 0.00000 0.00000 -0.03303 -0.03346 1.74038 D13 1.86388 -0.00001 0.00000 -0.02358 -0.02323 1.84064 D14 0.00048 0.00000 0.00000 -0.01677 -0.01670 -0.01622 D15 -2.64748 0.00000 0.00000 -0.01317 -0.01326 -2.66074 D16 -1.77040 -0.00001 0.00000 -0.03561 -0.03522 -1.80562 D17 2.64939 -0.00001 0.00000 -0.02879 -0.02869 2.62070 D18 0.00143 0.00000 0.00000 -0.02520 -0.02525 -0.02382 D19 1.94860 0.00000 0.00000 0.00864 0.00841 1.95701 D20 -1.20315 0.00000 0.00000 0.01502 0.01479 -1.18836 D21 -0.00608 0.00000 0.00000 0.02058 0.02070 0.01462 D22 3.12535 0.00000 0.00000 0.02696 0.02708 -3.13075 D23 -2.68830 0.00000 0.00000 0.02893 0.02904 -2.65926 D24 0.44313 0.00000 0.00000 0.03531 0.03542 0.47855 D25 -1.00582 0.00001 0.00000 0.03681 0.03674 -0.96908 D26 0.94138 0.00000 0.00000 0.03958 0.03951 0.98089 D27 3.04887 0.00000 0.00000 0.04451 0.04470 3.09358 D28 -3.12909 0.00001 0.00000 0.03570 0.03540 -3.09369 D29 -1.18189 0.00000 0.00000 0.03847 0.03816 -1.14373 D30 0.92560 0.00001 0.00000 0.04340 0.04336 0.96896 D31 1.10497 0.00001 0.00000 0.02316 0.02208 1.12704 D32 3.05217 0.00000 0.00000 0.02593 0.02484 3.07701 D33 -1.12352 0.00001 0.00000 0.03086 0.03004 -1.09349 D34 -1.82150 -0.00001 0.00000 -0.01065 -0.01091 -1.83241 D35 1.15018 0.00000 0.00000 0.00712 0.00694 1.15712 D36 -0.01792 -0.00001 0.00000 -0.01140 -0.01144 -0.02936 D37 2.95376 0.00000 0.00000 0.00637 0.00641 2.96017 D38 2.72357 0.00000 0.00000 -0.02716 -0.02678 2.69679 D39 -0.58793 0.00001 0.00000 -0.00939 -0.00893 -0.59686 D40 -1.19483 0.00000 0.00000 0.10533 0.10514 -1.08969 D41 2.98125 0.00000 0.00000 0.12117 0.12142 3.10267 D42 0.96505 0.00000 0.00000 0.11819 0.11795 1.08300 D43 0.56191 -0.00001 0.00000 0.10886 0.10845 0.67036 D44 -1.54520 0.00000 0.00000 0.12470 0.12473 -1.42047 D45 2.72179 -0.00001 0.00000 0.12172 0.12126 2.84305 D46 -2.96537 0.00000 0.00000 0.09250 0.09229 -2.87308 D47 1.21071 0.00000 0.00000 0.10834 0.10857 1.31928 D48 -0.80549 0.00000 0.00000 0.10536 0.10510 -0.70040 D49 -1.14947 0.00000 0.00000 0.00748 0.00760 -1.14187 D50 1.82254 0.00000 0.00000 0.00538 0.00560 1.82814 D51 -2.95338 0.00000 0.00000 -0.00185 -0.00201 -2.95538 D52 0.01864 0.00000 0.00000 -0.00396 -0.00401 0.01463 D53 0.58812 -0.00001 0.00000 -0.02786 -0.02827 0.55985 D54 -2.72305 0.00000 0.00000 -0.02997 -0.03027 -2.75333 D55 -2.98216 0.00000 0.00000 0.11543 0.11518 -2.86698 D56 -0.96595 0.00000 0.00000 0.11236 0.11260 -0.85334 D57 1.19396 0.00000 0.00000 0.10633 0.10638 1.30034 D58 1.54409 0.00000 0.00000 0.13574 0.13568 1.67977 D59 -2.72288 0.00000 0.00000 0.13267 0.13311 -2.58978 D60 -0.56298 0.00001 0.00000 0.12664 0.12688 -0.43610 D61 -1.21192 0.00000 0.00000 0.11153 0.11128 -1.10064 D62 0.80429 0.00000 0.00000 0.10846 0.10870 0.91300 D63 2.96420 0.00000 0.00000 0.10243 0.10248 3.06668 D64 0.00527 0.00000 0.00000 0.00760 0.00755 0.01283 D65 -3.12611 0.00000 0.00000 0.00991 0.00981 -3.11630 D66 -1.94974 0.00000 0.00000 -0.01234 -0.01200 -1.96174 D67 1.20206 0.00000 0.00000 -0.01003 -0.00974 1.19232 D68 2.68678 0.00000 0.00000 -0.00157 -0.00167 2.68512 D69 -0.44460 0.00000 0.00000 0.00074 0.00059 -0.44400 D70 0.00014 0.00000 0.00000 -0.02906 -0.02901 -0.02887 D71 -2.97259 0.00000 0.00000 -0.02604 -0.02608 -2.99866 D72 2.97253 0.00001 0.00000 -0.01077 -0.01071 2.96182 D73 -0.00020 0.00000 0.00000 -0.00774 -0.00777 -0.00797 D74 0.00071 0.00000 0.00000 -0.15629 -0.15620 -0.15549 D75 2.09177 0.00000 0.00000 -0.17529 -0.17561 1.91615 D76 -2.16052 0.00000 0.00000 -0.16639 -0.16619 -2.32670 D77 -2.09027 0.00000 0.00000 -0.17581 -0.17538 -2.26565 D78 0.00079 0.00000 0.00000 -0.19481 -0.19479 -0.19400 D79 2.03169 0.00000 0.00000 -0.18591 -0.18536 1.84633 D80 2.16200 0.00000 0.00000 -0.16729 -0.16745 1.99454 D81 -2.03013 0.00000 0.00000 -0.18629 -0.18686 -2.21700 D82 0.00077 0.00000 0.00000 -0.17739 -0.17744 -0.17666 D83 0.00939 0.00000 0.00000 -0.01577 -0.01584 -0.00645 D84 -3.12417 0.00000 0.00000 -0.02093 -0.02093 3.13809 D85 -0.00909 0.00000 0.00000 0.00538 0.00541 -0.00368 D86 3.12443 0.00000 0.00000 0.00346 0.00351 3.12794 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.315139 0.001800 NO RMS Displacement 0.059617 0.001200 NO Predicted change in Energy=-1.183721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724381 0.310867 0.185963 2 6 0 0.950099 -0.378429 -0.799489 3 6 0 -0.066046 1.566274 0.807128 4 6 0 -1.172738 -0.711988 -0.607137 5 6 0 0.861771 0.916595 -1.306614 6 1 0 1.044783 1.122026 -2.372061 7 6 0 0.355822 1.917749 -0.472501 8 1 0 0.143232 2.921424 -0.871531 9 1 0 -0.627413 2.293427 1.416394 10 1 0 1.179237 -1.220705 -1.472182 11 6 0 0.598535 0.457280 1.550599 12 1 0 1.373151 0.904095 2.233947 13 1 0 -0.150848 -0.050009 2.216380 14 6 0 1.268577 -0.568137 0.650878 15 1 0 2.386055 -0.468996 0.756476 16 1 0 1.004448 -1.608236 0.975588 17 6 0 -2.458555 1.223952 -0.729728 18 8 0 -2.365805 0.749442 -2.038170 19 6 0 -1.585252 -0.445029 -2.016607 20 8 0 -3.100014 2.252143 -0.592014 21 8 0 -1.409469 -1.013143 -3.082528 22 1 0 -0.952845 -1.728314 -0.269869 23 1 0 -2.025838 0.225271 1.233076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932421 0.000000 3 C 2.170707 2.719493 0.000000 4 C 1.406965 2.157475 2.900929 0.000000 5 C 3.046781 1.393580 2.398089 2.698291 0.000000 6 H 3.856129 2.175618 3.396843 3.375791 1.100397 7 C 2.709777 2.394269 1.392465 3.044691 1.397869 8 H 3.379539 3.397831 2.167516 3.873418 2.173692 9 H 2.578342 3.812808 1.102311 3.663957 3.395307 10 H 3.677792 1.102020 3.809625 2.557124 2.167083 11 C 2.698075 2.518913 1.491404 3.026619 2.905844 12 H 3.760434 3.320478 2.132037 4.143070 3.577322 13 H 2.594000 3.227291 2.146056 3.074853 3.790937 14 C 3.153823 1.496991 2.522171 2.750148 2.490320 15 H 4.222483 2.119245 3.187114 3.818834 2.915415 16 H 3.428261 2.160156 3.354378 2.836973 3.406402 17 C 1.487019 3.767150 2.864125 2.327277 3.384055 18 O 2.355958 3.715057 3.748577 2.367919 3.313662 19 C 2.332820 2.813151 3.785077 1.492662 2.888950 20 O 2.503231 4.833878 3.410714 3.535632 4.241471 21 O 3.540508 3.344052 4.856706 2.504854 3.469335 22 H 2.227400 2.392464 3.577800 1.093171 3.370937 23 H 1.093000 3.654036 2.412572 2.234416 3.907203 6 7 8 9 10 6 H 0.000000 7 C 2.171674 0.000000 8 H 2.510421 1.100810 0.000000 9 H 4.303581 2.162362 2.494569 0.000000 10 H 2.513215 3.395183 4.311766 4.894587 0.000000 11 C 4.003534 2.506953 3.485114 2.211876 3.505717 12 H 4.622837 3.063872 3.902090 2.569220 4.276420 13 H 4.884362 3.370292 4.295474 2.521664 4.092083 14 C 3.470575 2.876584 3.970034 3.517008 2.222883 15 H 3.757407 3.365826 4.378997 4.140950 2.643557 16 H 4.320036 3.866555 4.967028 4.252089 2.484413 17 C 3.870533 2.910024 3.109794 3.017069 4.445348 18 O 3.447087 3.350152 3.517645 4.164123 4.095014 19 C 3.082060 3.425603 3.953716 4.494675 2.922408 20 O 4.650277 3.474033 3.323359 3.185775 5.580982 21 O 3.329724 4.303326 4.772861 5.637847 3.055763 22 H 4.066223 3.879104 4.814920 4.373076 2.499799 23 H 4.819740 3.383161 4.050121 2.503292 4.436414 11 12 13 14 15 11 C 0.000000 12 H 1.125450 0.000000 13 H 1.123468 1.798109 0.000000 14 C 1.519848 2.164373 2.175781 0.000000 15 H 2.164220 2.257050 2.956813 1.126826 0.000000 16 H 2.182146 2.833941 2.302682 1.121163 1.804083 17 C 3.890177 4.854652 3.953232 4.359951 5.342764 18 O 4.663897 5.679322 4.862752 4.709111 5.645778 19 C 4.278790 5.351588 4.486840 3.908321 4.843743 20 O 4.635902 5.460081 4.678094 5.346340 6.270564 21 O 5.259286 6.299498 5.530838 4.616089 5.425868 22 H 3.240016 4.313807 3.105051 2.669926 3.713155 23 H 2.653673 3.607724 2.135007 3.438259 4.491542 16 17 18 19 20 16 H 0.000000 17 C 4.787670 0.000000 18 O 5.099018 1.394913 0.000000 19 C 4.124660 2.281275 1.427056 0.000000 20 O 5.848633 1.219677 2.211005 3.405688 0.000000 21 O 4.759141 3.411867 2.260966 1.220590 4.441024 22 H 2.323053 3.345820 3.355983 2.257842 4.534110 23 H 3.551152 2.244373 3.330373 3.347216 2.931385 21 22 23 21 O 0.000000 22 H 2.937861 0.000000 23 H 4.531888 2.688243 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 -0.297079 -0.714894 -1.022817 2 6 0 1.303611 1.341301 0.322153 3 6 0 1.311872 -1.377768 0.274813 4 6 0 -0.256733 0.691486 -1.018654 5 6 0 0.840103 0.660740 1.446458 6 1 0 0.337263 1.195952 2.265953 7 6 0 0.862272 -0.736809 1.426329 8 1 0 0.384160 -1.313811 2.232716 9 1 0 1.174907 -2.466149 0.166388 10 1 0 1.145051 2.427936 0.229793 11 6 0 2.364204 -0.757445 -0.580807 12 1 0 3.359821 -1.193360 -0.288641 13 1 0 2.196917 -1.049917 -1.652560 14 6 0 2.435917 0.756131 -0.462985 15 1 0 3.385905 1.033952 0.075600 16 1 0 2.490909 1.227304 -1.478849 17 6 0 -1.493992 -1.118553 -0.238162 18 8 0 -2.166238 0.018767 0.209468 19 6 0 -1.445309 1.162181 -0.248086 20 8 0 -1.997093 -2.182140 0.083215 21 8 0 -1.900061 2.257614 0.040124 22 1 0 0.191305 1.316160 -1.795871 23 1 0 0.091689 -1.370216 -1.806437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572714 0.8561699 0.6498534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4400298895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004891 -0.000609 0.006522 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504550779282E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 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 0.000205059 0.000254968 0.000840968 2 6 0.001045823 0.000901417 0.003543088 3 6 0.000312103 -0.001027547 -0.000578891 4 6 -0.001684043 -0.001527690 -0.002860086 5 6 0.000830275 0.000418904 0.001001507 6 1 -0.000458890 -0.000320916 -0.000145827 7 6 -0.000415037 -0.000098933 0.000736397 8 1 0.000211098 -0.000105747 -0.000403554 9 1 -0.000164831 -0.000376415 0.000220350 10 1 0.000029640 -0.000063251 0.000537773 11 6 -0.000633400 0.000713629 0.001828146 12 1 0.000017305 0.000885037 -0.000358670 13 1 0.000696560 -0.000178708 0.000769627 14 6 -0.000221981 0.000325709 -0.006225871 15 1 -0.000080698 -0.000851874 -0.000058018 16 1 -0.000753597 0.000355841 0.000051472 17 6 0.000006514 0.002231600 0.004309226 18 8 0.009865364 -0.017532899 -0.011997014 19 6 -0.003914335 0.006104709 0.002260369 20 8 -0.003272186 0.005298198 0.003982816 21 8 -0.002250063 0.004480548 0.003091094 22 1 0.000178891 -0.000228237 -0.000735234 23 1 0.000450431 0.000341656 0.000190331 ------------------------------------------------------------------- Cartesian Forces: Max 0.017532899 RMS 0.003406329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012715862 RMS 0.001763804 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 23 25 28 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08419 0.00096 0.00418 0.00549 0.00988 Eigenvalues --- 0.01015 0.01342 0.01532 0.01852 0.02210 Eigenvalues --- 0.02306 0.02780 0.03025 0.03100 0.03226 Eigenvalues --- 0.03502 0.03590 0.03713 0.03736 0.03838 Eigenvalues --- 0.04105 0.04339 0.04647 0.04707 0.05445 Eigenvalues --- 0.05733 0.06361 0.06627 0.06730 0.07329 Eigenvalues --- 0.08544 0.09533 0.10076 0.10316 0.10583 Eigenvalues --- 0.12093 0.13453 0.15678 0.17744 0.24019 Eigenvalues --- 0.28634 0.29991 0.31235 0.33714 0.34327 Eigenvalues --- 0.39004 0.39071 0.39883 0.40084 0.40121 Eigenvalues --- 0.40560 0.40603 0.40883 0.41129 0.42129 Eigenvalues --- 0.44819 0.46053 0.46453 0.59844 0.75708 Eigenvalues --- 0.84117 0.96261 0.97223 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62138 0.57051 0.18441 -0.13493 0.12031 D12 D69 D54 A23 R9 1 -0.11887 0.11389 -0.11289 -0.10867 -0.10443 RFO step: Lambda0=2.905925158D-06 Lambda=-1.73748603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02245053 RMS(Int)= 0.00040471 Iteration 2 RMS(Cart)= 0.00046287 RMS(Int)= 0.00010698 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10204 0.00000 0.00000 -0.01355 -0.01356 4.08849 R2 2.65878 0.00086 0.00000 0.00326 0.00313 2.66191 R3 2.81006 0.00114 0.00000 0.00495 0.00493 2.81499 R4 2.06547 0.00003 0.00000 0.00028 0.00028 2.06575 R5 4.07704 0.00041 0.00000 0.00686 0.00682 4.08385 R6 2.63348 -0.00075 0.00000 -0.00040 -0.00035 2.63313 R7 2.08252 -0.00027 0.00000 0.00025 0.00025 2.08276 R8 2.82890 -0.00431 0.00000 -0.01334 -0.01330 2.81560 R9 2.63138 -0.00050 0.00000 0.00023 0.00022 2.63159 R10 2.08307 -0.00004 0.00000 0.00025 0.00025 2.08332 R11 2.81835 -0.00036 0.00000 -0.00124 -0.00124 2.81710 R12 2.82072 -0.00262 0.00000 -0.00743 -0.00744 2.81328 R13 2.06579 0.00002 0.00000 -0.00051 -0.00051 2.06528 R14 2.07945 0.00000 0.00000 0.00016 0.00016 2.07961 R15 2.64159 -0.00061 0.00000 -0.00089 -0.00086 2.64073 R16 2.08023 0.00001 0.00000 -0.00022 -0.00022 2.08001 R17 2.12679 0.00015 0.00000 0.00039 0.00039 2.12719 R18 2.12305 0.00007 0.00000 -0.00106 -0.00106 2.12198 R19 2.87210 0.00178 0.00000 0.00684 0.00690 2.87900 R20 2.12939 -0.00016 0.00000 -0.00045 -0.00045 2.12894 R21 2.11869 -0.00014 0.00000 0.00123 0.00123 2.11992 R22 2.63600 0.01112 0.00000 0.03076 0.03080 2.66680 R23 2.30486 0.00664 0.00000 0.00189 0.00189 2.30675 R24 2.69675 -0.01272 0.00000 -0.03795 -0.03791 2.65883 R25 2.30658 -0.00511 0.00000 -0.00031 -0.00031 2.30627 A1 1.85691 0.00024 0.00000 0.01288 0.01288 1.86979 A2 1.77039 0.00029 0.00000 -0.00309 -0.00310 1.76730 A3 1.55265 -0.00032 0.00000 -0.00661 -0.00659 1.54606 A4 1.86802 -0.00062 0.00000 -0.00059 -0.00052 1.86750 A5 2.20339 0.00009 0.00000 -0.00385 -0.00393 2.19945 A6 2.09654 0.00049 0.00000 0.00308 0.00310 2.09963 A7 1.68479 0.00003 0.00000 0.00328 0.00340 1.68819 A8 1.71211 -0.00046 0.00000 -0.00573 -0.00580 1.70631 A9 1.67434 0.00063 0.00000 -0.00601 -0.00609 1.66825 A10 2.09589 0.00028 0.00000 0.00038 0.00039 2.09628 A11 2.07581 -0.00009 0.00000 0.00685 0.00669 2.08249 A12 2.03791 -0.00027 0.00000 -0.00383 -0.00372 2.03419 A13 1.68551 -0.00028 0.00000 -0.00453 -0.00442 1.68109 A14 1.72199 -0.00012 0.00000 -0.00476 -0.00484 1.71715 A15 1.62385 0.00055 0.00000 0.02098 0.02098 1.64483 A16 2.08945 0.00005 0.00000 0.00102 0.00103 2.09048 A17 2.10691 -0.00013 0.00000 -0.00383 -0.00409 2.10281 A18 2.02853 0.00003 0.00000 -0.00133 -0.00117 2.02736 A19 1.90038 -0.00068 0.00000 -0.01503 -0.01505 1.88532 A20 1.86910 0.00034 0.00000 -0.00155 -0.00151 1.86759 A21 2.19056 0.00031 0.00000 0.00929 0.00922 2.19978 A22 1.73157 -0.00003 0.00000 0.00285 0.00287 1.73444 A23 1.54412 0.00026 0.00000 0.00385 0.00390 1.54802 A24 2.10970 -0.00047 0.00000 -0.00386 -0.00387 2.10583 A25 2.11214 -0.00032 0.00000 -0.00338 -0.00336 2.10878 A26 2.06162 0.00014 0.00000 -0.00021 -0.00032 2.06130 A27 2.09930 0.00015 0.00000 0.00206 0.00208 2.10138 A28 2.06829 0.00008 0.00000 -0.00202 -0.00217 2.06613 A29 2.09988 0.00044 0.00000 0.00612 0.00620 2.10608 A30 2.10204 -0.00051 0.00000 -0.00395 -0.00388 2.09816 A31 1.89037 -0.00018 0.00000 -0.00888 -0.00867 1.88171 A32 1.91128 0.00088 0.00000 0.00782 0.00800 1.91929 A33 1.98563 -0.00133 0.00000 -0.00516 -0.00579 1.97984 A34 1.85307 -0.00029 0.00000 0.00216 0.00208 1.85515 A35 1.90060 0.00094 0.00000 0.00637 0.00641 1.90702 A36 1.91796 0.00004 0.00000 -0.00192 -0.00163 1.91634 A37 1.97605 0.00111 0.00000 0.00710 0.00656 1.98261 A38 1.86568 -0.00063 0.00000 0.00233 0.00244 1.86812 A39 1.92628 -0.00007 0.00000 0.00012 0.00032 1.92660 A40 1.89903 0.00014 0.00000 0.00312 0.00315 1.90218 A41 1.92900 -0.00074 0.00000 -0.01007 -0.00982 1.91918 A42 1.86305 0.00016 0.00000 -0.00265 -0.00272 1.86033 A43 1.91337 -0.00400 0.00000 -0.01218 -0.01225 1.90112 A44 2.35713 -0.00172 0.00000 -0.00515 -0.00513 2.35200 A45 2.01268 0.00572 0.00000 0.01735 0.01738 2.03006 A46 1.88276 0.00069 0.00000 0.00174 0.00172 1.88448 A47 1.89139 0.00359 0.00000 0.01268 0.01263 1.90401 A48 2.34839 0.00158 0.00000 0.00454 0.00457 2.35296 A49 2.04335 -0.00517 0.00000 -0.01719 -0.01716 2.02619 D1 1.03616 0.00011 0.00000 0.00307 0.00313 1.03929 D2 -3.12668 0.00006 0.00000 0.00190 0.00203 -3.12465 D3 -1.08269 0.00019 0.00000 0.00405 0.00434 -1.07835 D4 -0.91469 0.00059 0.00000 0.00062 0.00062 -0.91407 D5 1.20566 0.00055 0.00000 -0.00054 -0.00048 1.20517 D6 -3.03353 0.00067 0.00000 0.00160 0.00182 -3.03171 D7 -3.01885 0.00014 0.00000 -0.00076 -0.00081 -3.01966 D8 -0.89850 0.00009 0.00000 -0.00192 -0.00191 -0.90041 D9 1.14550 0.00022 0.00000 0.00022 0.00039 1.14589 D10 -0.04141 -0.00012 0.00000 0.00023 0.00026 -0.04116 D11 -1.89828 0.00005 0.00000 0.00401 0.00394 -1.89434 D12 1.74038 -0.00017 0.00000 -0.00207 -0.00216 1.73822 D13 1.84064 0.00005 0.00000 0.00188 0.00195 1.84259 D14 -0.01622 0.00022 0.00000 0.00566 0.00564 -0.01059 D15 -2.66074 0.00000 0.00000 -0.00041 -0.00047 -2.66121 D16 -1.80562 0.00008 0.00000 0.00027 0.00037 -1.80525 D17 2.62070 0.00024 0.00000 0.00406 0.00405 2.62475 D18 -0.02382 0.00002 0.00000 -0.00202 -0.00205 -0.02587 D19 1.95701 -0.00006 0.00000 0.01002 0.01002 1.96703 D20 -1.18836 -0.00010 0.00000 0.01455 0.01455 -1.17381 D21 0.01462 -0.00023 0.00000 -0.00268 -0.00269 0.01193 D22 -3.13075 -0.00027 0.00000 0.00185 0.00184 -3.12891 D23 -2.65926 -0.00014 0.00000 0.00112 0.00113 -2.65813 D24 0.47855 -0.00019 0.00000 0.00565 0.00566 0.48421 D25 -0.96908 0.00007 0.00000 -0.00142 -0.00150 -0.97058 D26 0.98089 0.00022 0.00000 -0.00657 -0.00658 0.97431 D27 3.09358 -0.00022 0.00000 -0.00963 -0.00963 3.08395 D28 -3.09369 -0.00013 0.00000 -0.00132 -0.00141 -3.09511 D29 -1.14373 0.00002 0.00000 -0.00647 -0.00650 -1.15022 D30 0.96896 -0.00041 0.00000 -0.00953 -0.00954 0.95942 D31 1.12704 0.00010 0.00000 0.00504 0.00479 1.13183 D32 3.07701 0.00025 0.00000 -0.00011 -0.00029 3.07672 D33 -1.09349 -0.00018 0.00000 -0.00317 -0.00334 -1.09682 D34 -1.83241 0.00058 0.00000 0.00931 0.00930 -1.82311 D35 1.15712 0.00033 0.00000 -0.00191 -0.00193 1.15519 D36 -0.02936 0.00013 0.00000 0.00467 0.00465 -0.02471 D37 2.96017 -0.00012 0.00000 -0.00655 -0.00658 2.95359 D38 2.69679 -0.00015 0.00000 0.01289 0.01293 2.70972 D39 -0.59686 -0.00040 0.00000 0.00167 0.00170 -0.59516 D40 -1.08969 -0.00019 0.00000 -0.04200 -0.04215 -1.13184 D41 3.10267 -0.00059 0.00000 -0.05167 -0.05168 3.05099 D42 1.08300 -0.00039 0.00000 -0.04990 -0.04998 1.03302 D43 0.67036 0.00020 0.00000 -0.04024 -0.04037 0.62999 D44 -1.42047 -0.00021 0.00000 -0.04990 -0.04990 -1.47037 D45 2.84305 -0.00001 0.00000 -0.04813 -0.04820 2.79485 D46 -2.87308 0.00006 0.00000 -0.03141 -0.03152 -2.90460 D47 1.31928 -0.00035 0.00000 -0.04107 -0.04105 1.27823 D48 -0.70040 -0.00015 0.00000 -0.03930 -0.03935 -0.73974 D49 -1.14187 -0.00028 0.00000 -0.00623 -0.00620 -1.14808 D50 1.82814 -0.00029 0.00000 -0.00564 -0.00562 1.82252 D51 -2.95538 0.00002 0.00000 0.00192 0.00196 -2.95342 D52 0.01463 0.00001 0.00000 0.00252 0.00255 0.01718 D53 0.55985 0.00017 0.00000 0.01498 0.01499 0.57484 D54 -2.75333 0.00016 0.00000 0.01558 0.01558 -2.73775 D55 -2.86698 -0.00022 0.00000 -0.04818 -0.04814 -2.91512 D56 -0.85334 -0.00019 0.00000 -0.04631 -0.04620 -0.89954 D57 1.30034 -0.00043 0.00000 -0.04655 -0.04640 1.25394 D58 1.67977 -0.00021 0.00000 -0.05510 -0.05508 1.62469 D59 -2.58978 -0.00018 0.00000 -0.05323 -0.05314 -2.64292 D60 -0.43610 -0.00041 0.00000 -0.05347 -0.05334 -0.48944 D61 -1.10064 -0.00007 0.00000 -0.04298 -0.04299 -1.14363 D62 0.91300 -0.00004 0.00000 -0.04111 -0.04105 0.87195 D63 3.06668 -0.00027 0.00000 -0.04136 -0.04125 3.02543 D64 0.01283 -0.00016 0.00000 -0.00685 -0.00686 0.00596 D65 -3.11630 -0.00035 0.00000 -0.01127 -0.01127 -3.12756 D66 -1.96174 0.00049 0.00000 0.00887 0.00885 -1.95289 D67 1.19232 0.00030 0.00000 0.00445 0.00445 1.19677 D68 2.68512 0.00030 0.00000 0.00336 0.00329 2.68841 D69 -0.44400 0.00011 0.00000 -0.00106 -0.00111 -0.44511 D70 -0.02887 0.00014 0.00000 0.01080 0.01084 -0.01804 D71 -2.99866 0.00005 0.00000 0.00918 0.00923 -2.98943 D72 2.96182 -0.00015 0.00000 -0.00083 -0.00084 2.96098 D73 -0.00797 -0.00024 0.00000 -0.00245 -0.00244 -0.01041 D74 -0.15549 0.00016 0.00000 0.06172 0.06172 -0.09377 D75 1.91615 0.00014 0.00000 0.07117 0.07108 1.98724 D76 -2.32670 -0.00001 0.00000 0.06407 0.06405 -2.26265 D77 -2.26565 0.00059 0.00000 0.07191 0.07203 -2.19362 D78 -0.19400 0.00057 0.00000 0.08137 0.08140 -0.11261 D79 1.84633 0.00042 0.00000 0.07426 0.07437 1.92069 D80 1.99454 0.00038 0.00000 0.06677 0.06678 2.06132 D81 -2.21700 0.00036 0.00000 0.07622 0.07614 -2.14085 D82 -0.17666 0.00021 0.00000 0.06911 0.06912 -0.10755 D83 -0.00645 0.00009 0.00000 -0.00174 -0.00171 -0.00816 D84 3.13809 0.00014 0.00000 -0.00525 -0.00526 3.13283 D85 -0.00368 0.00005 0.00000 0.00523 0.00523 0.00155 D86 3.12794 0.00024 0.00000 0.00890 0.00884 3.13677 Item Value Threshold Converged? Maximum Force 0.012716 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.117504 0.001800 NO RMS Displacement 0.022438 0.001200 NO Predicted change in Energy=-9.464396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719354 0.304211 0.180464 2 6 0 0.951053 -0.371549 -0.794360 3 6 0 -0.076312 1.561946 0.812440 4 6 0 -1.174135 -0.721229 -0.616671 5 6 0 0.861635 0.924391 -1.298435 6 1 0 1.044319 1.128732 -2.364235 7 6 0 0.343188 1.920099 -0.466241 8 1 0 0.122900 2.920144 -0.869862 9 1 0 -0.648912 2.280225 1.422019 10 1 0 1.184419 -1.211972 -1.468130 11 6 0 0.616102 0.472447 1.558014 12 1 0 1.413670 0.945054 2.196477 13 1 0 -0.100911 -0.023710 2.265571 14 6 0 1.252454 -0.573059 0.650807 15 1 0 2.372237 -0.524141 0.764361 16 1 0 0.942267 -1.601230 0.975016 17 6 0 -2.453762 1.222735 -0.733840 18 8 0 -2.353610 0.731895 -2.053143 19 6 0 -1.583602 -0.445260 -2.021122 20 8 0 -3.088528 2.255035 -0.587280 21 8 0 -1.407044 -1.000498 -3.093492 22 1 0 -0.953791 -1.740811 -0.290582 23 1 0 -2.017779 0.214104 1.228223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.921987 0.000000 3 C 2.163534 2.715822 0.000000 4 C 1.408622 2.161082 2.908687 0.000000 5 C 3.038629 1.393394 2.396250 2.705037 0.000000 6 H 3.846195 2.173487 3.396285 3.376073 1.100481 7 C 2.698777 2.393493 1.392579 3.049837 1.397415 8 H 3.367519 3.395111 2.171296 3.873758 2.170814 9 H 2.567476 3.808429 1.102444 3.666175 3.394246 10 H 3.667229 1.102151 3.805925 2.555110 2.167264 11 C 2.716671 2.521544 1.490747 3.059258 2.902385 12 H 3.780321 3.300388 2.125126 4.169776 3.538302 13 H 2.659804 3.254350 2.150930 3.153674 3.811499 14 C 3.134082 1.489952 2.519919 2.741677 2.488904 15 H 4.215236 2.114866 3.217058 3.810885 2.938587 16 H 3.368419 2.154735 3.327104 2.790524 3.399094 17 C 1.489629 3.760076 2.856276 2.330273 3.376334 18 O 2.360973 3.704446 3.753217 2.359276 3.308238 19 C 2.329617 2.816888 3.785482 1.488726 2.894375 20 O 2.503954 4.822867 3.393086 3.538914 4.228492 21 O 3.538162 3.352940 4.857290 2.503374 3.474814 22 H 2.233850 2.399397 3.590938 1.092901 3.378586 23 H 1.093149 3.639752 2.399760 2.233879 3.896092 6 7 8 9 10 6 H 0.000000 7 C 2.172609 0.000000 8 H 2.508251 1.100694 0.000000 9 H 4.304496 2.163210 2.501581 0.000000 10 H 2.510283 3.394307 4.308031 4.889735 0.000000 11 C 3.999764 2.503554 3.482679 2.210615 3.509672 12 H 4.579328 3.030959 3.869044 2.576182 4.258481 13 H 4.906605 3.382072 4.306658 2.513961 4.123659 14 C 3.468413 2.879305 3.973763 3.514426 2.214212 15 H 3.779347 3.406718 4.426432 4.174245 2.620695 16 H 4.314360 3.851736 4.951541 4.218691 2.485784 17 C 3.860517 2.894970 3.088508 3.003913 4.438844 18 O 3.435139 3.347059 3.510226 4.168941 4.079032 19 C 3.082393 3.424193 3.945059 4.489670 2.924994 20 O 4.637516 3.450146 3.291730 3.160640 5.572622 21 O 3.327854 4.300656 4.759904 5.632738 3.066301 22 H 4.065312 3.887836 4.818644 4.381173 2.497646 23 H 4.808195 3.369835 4.038207 2.486002 4.422453 11 12 13 14 15 11 C 0.000000 12 H 1.125659 0.000000 13 H 1.122905 1.799231 0.000000 14 C 1.523499 2.172498 2.177348 0.000000 15 H 2.169581 2.264583 2.936072 1.126588 0.000000 16 H 2.178625 2.863171 2.289612 1.121813 1.802584 17 C 3.903792 4.860133 4.010735 4.344901 5.346629 18 O 4.682622 5.683054 4.929186 4.692329 5.643543 19 C 4.300127 5.357682 4.555416 3.898558 4.838781 20 O 4.637261 5.452994 4.717764 5.326829 6.274608 21 O 5.281968 6.302806 5.601754 4.612528 5.421522 22 H 3.283349 4.359381 3.195271 2.667841 3.695355 23 H 2.666990 3.639595 2.192494 3.412838 4.475758 16 17 18 19 20 16 H 0.000000 17 C 4.735819 0.000000 18 O 5.047378 1.411210 0.000000 19 C 4.085722 2.279579 1.406993 0.000000 20 O 5.793001 1.220677 2.238038 3.407682 0.000000 21 O 4.736338 3.406808 2.231479 1.220426 4.439255 22 H 2.283912 3.350970 3.343709 2.251640 4.540035 23 H 3.481584 2.248801 3.338899 3.343877 2.933931 21 22 23 21 O 0.000000 22 H 2.934247 0.000000 23 H 4.530505 2.694537 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 -0.284058 -0.708392 -1.025164 2 6 0 1.287544 1.349647 0.328553 3 6 0 1.324583 -1.365154 0.263950 4 6 0 -0.270119 0.700155 -1.021306 5 6 0 0.831278 0.658290 1.448997 6 1 0 0.318711 1.186238 2.267291 7 6 0 0.861645 -0.738454 1.418165 8 1 0 0.380616 -1.320781 2.218811 9 1 0 1.194449 -2.453066 0.141911 10 1 0 1.117139 2.435046 0.241332 11 6 0 2.392813 -0.734213 -0.562565 12 1 0 3.382929 -1.141628 -0.215017 13 1 0 2.282567 -1.046942 -1.635394 14 6 0 2.413727 0.786192 -0.467807 15 1 0 3.368221 1.108935 0.036153 16 1 0 2.427387 1.233850 -1.496340 17 6 0 -1.477126 -1.134274 -0.241451 18 8 0 -2.165532 0.014050 0.204601 19 6 0 -1.462053 1.145245 -0.248329 20 8 0 -1.956228 -2.210582 0.078039 21 8 0 -1.936405 2.228559 0.053102 22 1 0 0.165250 1.340974 -1.792175 23 1 0 0.118648 -1.353096 -1.810760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587503 0.8571723 0.6501690 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5624908183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001687 0.000681 -0.006264 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513297664357E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 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 -0.000489380 -0.000240734 0.000168295 2 6 -0.000539002 0.000451237 -0.000262708 3 6 -0.000577661 -0.000173782 0.000083528 4 6 0.000095971 -0.000326524 0.000146015 5 6 0.000301736 0.000219371 0.000206800 6 1 -0.000145507 0.000009977 -0.000030169 7 6 0.000361041 0.000009550 -0.000497133 8 1 -0.000059017 0.000069094 0.000070621 9 1 -0.000101602 -0.000127592 0.000114911 10 1 0.000184605 -0.000006127 0.000050894 11 6 0.000056350 -0.000251833 -0.000556419 12 1 0.000238533 0.000050747 -0.000417905 13 1 0.000131157 0.000173765 0.000232767 14 6 0.000308988 0.000084461 0.000665967 15 1 -0.000007405 -0.000350060 0.000300464 16 1 -0.000329166 0.000003132 -0.000167341 17 6 0.000616202 0.000179948 -0.000981000 18 8 -0.000821841 0.002451351 0.001815264 19 6 0.000311714 -0.000503058 0.000137443 20 8 -0.000026786 -0.001155845 -0.000451720 21 8 0.000306072 -0.000861459 -0.000689725 22 1 0.000038523 -0.000003409 0.000011617 23 1 0.000146477 0.000297791 0.000049534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451351 RMS 0.000515912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679670 RMS 0.000262615 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 22 23 25 28 29 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08439 -0.00066 0.00367 0.00779 0.01005 Eigenvalues --- 0.01015 0.01335 0.01525 0.01848 0.02211 Eigenvalues --- 0.02327 0.02766 0.03006 0.03106 0.03207 Eigenvalues --- 0.03509 0.03578 0.03726 0.03734 0.03841 Eigenvalues --- 0.04107 0.04327 0.04644 0.04722 0.05446 Eigenvalues --- 0.05737 0.06360 0.06638 0.06737 0.07332 Eigenvalues --- 0.08569 0.09544 0.10109 0.10324 0.10650 Eigenvalues --- 0.12120 0.13480 0.15691 0.17913 0.24042 Eigenvalues --- 0.29031 0.30055 0.31331 0.33871 0.34594 Eigenvalues --- 0.39007 0.39165 0.39885 0.40085 0.40125 Eigenvalues --- 0.40565 0.40604 0.40883 0.41137 0.42138 Eigenvalues --- 0.44835 0.46105 0.46529 0.59990 0.75738 Eigenvalues --- 0.84182 0.96508 0.97242 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62183 0.56959 0.18426 -0.13467 0.12065 D12 D69 D54 A23 R9 1 -0.11636 0.11557 -0.11279 -0.10760 -0.10485 RFO step: Lambda0=5.808875099D-07 Lambda=-1.17454436D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07215219 RMS(Int)= 0.01066050 Iteration 2 RMS(Cart)= 0.00961371 RMS(Int)= 0.00114124 Iteration 3 RMS(Cart)= 0.00012848 RMS(Int)= 0.00113394 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00113394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08849 -0.00013 0.00000 -0.02457 -0.02455 4.06393 R2 2.66191 0.00006 0.00000 -0.00381 -0.00440 2.65751 R3 2.81499 -0.00014 0.00000 0.00087 0.00069 2.81568 R4 2.06575 -0.00002 0.00000 0.00019 0.00019 2.06594 R5 4.08385 -0.00007 0.00000 0.03532 0.03533 4.11918 R6 2.63313 0.00013 0.00000 -0.00352 -0.00350 2.62964 R7 2.08276 0.00001 0.00000 0.00079 0.00079 2.08356 R8 2.81560 0.00037 0.00000 0.00547 0.00546 2.82106 R9 2.63159 0.00029 0.00000 0.00404 0.00398 2.63557 R10 2.08332 0.00003 0.00000 0.00005 0.00005 2.08337 R11 2.81710 -0.00005 0.00000 -0.00079 -0.00078 2.81632 R12 2.81328 0.00014 0.00000 -0.00065 -0.00084 2.81244 R13 2.06528 0.00001 0.00000 -0.00022 -0.00022 2.06506 R14 2.07961 0.00001 0.00000 0.00108 0.00108 2.08068 R15 2.64073 -0.00024 0.00000 -0.00068 -0.00072 2.64001 R16 2.08001 0.00005 0.00000 0.00015 0.00015 2.08016 R17 2.12719 -0.00005 0.00000 0.00196 0.00196 2.12915 R18 2.12198 -0.00001 0.00000 -0.00171 -0.00171 2.12027 R19 2.87900 -0.00043 0.00000 -0.00567 -0.00567 2.87333 R20 2.12894 0.00001 0.00000 -0.00213 -0.00213 2.12681 R21 2.11992 0.00004 0.00000 0.00330 0.00330 2.12322 R22 2.66680 -0.00168 0.00000 -0.02453 -0.02401 2.64279 R23 2.30675 -0.00102 0.00000 -0.00223 -0.00223 2.30452 R24 2.65883 0.00152 0.00000 0.02094 0.02146 2.68029 R25 2.30627 0.00104 0.00000 0.00184 0.00184 2.30811 A1 1.86979 -0.00004 0.00000 0.02110 0.01999 1.88977 A2 1.76730 -0.00006 0.00000 -0.02919 -0.02832 1.73897 A3 1.54606 0.00002 0.00000 -0.00043 -0.00032 1.54574 A4 1.86750 0.00001 0.00000 -0.00447 -0.00412 1.86337 A5 2.19945 0.00005 0.00000 0.00572 0.00526 2.20471 A6 2.09963 -0.00002 0.00000 0.00219 0.00231 2.10195 A7 1.68819 0.00015 0.00000 0.00739 0.00865 1.69685 A8 1.70631 -0.00001 0.00000 0.00735 0.00747 1.71378 A9 1.66825 -0.00010 0.00000 -0.04295 -0.04431 1.62393 A10 2.09628 -0.00003 0.00000 -0.00344 -0.00346 2.09282 A11 2.08249 0.00010 0.00000 0.02551 0.02371 2.10620 A12 2.03419 -0.00009 0.00000 -0.01113 -0.00972 2.02447 A13 1.68109 0.00017 0.00000 0.01490 0.01628 1.69737 A14 1.71715 -0.00002 0.00000 -0.01046 -0.01023 1.70692 A15 1.64483 -0.00011 0.00000 0.03531 0.03403 1.67885 A16 2.09048 0.00005 0.00000 0.00941 0.00926 2.09974 A17 2.10281 -0.00009 0.00000 -0.02784 -0.02995 2.07286 A18 2.02736 0.00002 0.00000 0.00324 0.00463 2.03199 A19 1.88532 -0.00001 0.00000 -0.01955 -0.02055 1.86478 A20 1.86759 -0.00006 0.00000 0.00473 0.00507 1.87266 A21 2.19978 0.00001 0.00000 0.00287 0.00215 2.20193 A22 1.73444 0.00000 0.00000 0.01450 0.01515 1.74959 A23 1.54802 0.00000 0.00000 -0.01017 -0.00984 1.53817 A24 2.10583 0.00005 0.00000 0.00082 0.00104 2.10687 A25 2.10878 0.00003 0.00000 -0.00496 -0.00442 2.10436 A26 2.06130 0.00001 0.00000 0.00684 0.00551 2.06681 A27 2.10138 -0.00006 0.00000 -0.00553 -0.00493 2.09645 A28 2.06613 -0.00009 0.00000 -0.00643 -0.00781 2.05831 A29 2.10608 -0.00007 0.00000 -0.00120 -0.00057 2.10551 A30 2.09816 0.00016 0.00000 0.00754 0.00837 2.10652 A31 1.88171 0.00001 0.00000 -0.01667 -0.01464 1.86706 A32 1.91929 -0.00022 0.00000 -0.00253 -0.00036 1.91893 A33 1.97984 0.00033 0.00000 0.01584 0.00877 1.98861 A34 1.85515 0.00010 0.00000 0.01026 0.00922 1.86437 A35 1.90702 -0.00025 0.00000 -0.01347 -0.01106 1.89595 A36 1.91634 0.00003 0.00000 0.00573 0.00748 1.92382 A37 1.98261 -0.00029 0.00000 -0.00427 -0.01106 1.97155 A38 1.86812 0.00021 0.00000 0.02163 0.02366 1.89178 A39 1.92660 0.00001 0.00000 -0.01449 -0.01241 1.91419 A40 1.90218 0.00001 0.00000 0.00388 0.00623 1.90841 A41 1.91918 0.00014 0.00000 0.00153 0.00300 1.92218 A42 1.86033 -0.00007 0.00000 -0.00779 -0.00872 1.85161 A43 1.90112 0.00049 0.00000 0.00881 0.00828 1.90940 A44 2.35200 0.00023 0.00000 0.00224 0.00245 2.35446 A45 2.03006 -0.00072 0.00000 -0.01104 -0.01082 2.01924 A46 1.88448 0.00004 0.00000 -0.00024 0.00000 1.88448 A47 1.90401 -0.00047 0.00000 -0.00864 -0.00915 1.89486 A48 2.35296 -0.00030 0.00000 -0.00184 -0.00159 2.35137 A49 2.02619 0.00077 0.00000 0.01051 0.01076 2.03695 D1 1.03929 -0.00005 0.00000 -0.04303 -0.04278 0.99651 D2 -3.12465 0.00004 0.00000 -0.03201 -0.03160 3.12693 D3 -1.07835 0.00003 0.00000 -0.02316 -0.02159 -1.09994 D4 -0.91407 -0.00002 0.00000 -0.03321 -0.03295 -0.94702 D5 1.20517 0.00007 0.00000 -0.02220 -0.02177 1.18341 D6 -3.03171 0.00006 0.00000 -0.01335 -0.01175 -3.04346 D7 -3.01966 0.00000 0.00000 -0.03276 -0.03297 -3.05263 D8 -0.90041 0.00009 0.00000 -0.02174 -0.02179 -0.92220 D9 1.14589 0.00009 0.00000 -0.01289 -0.01177 1.13412 D10 -0.04116 0.00004 0.00000 0.04997 0.04980 0.00865 D11 -1.89434 0.00007 0.00000 0.03964 0.03913 -1.85521 D12 1.73822 0.00005 0.00000 0.02196 0.02125 1.75947 D13 1.84259 -0.00004 0.00000 0.02403 0.02437 1.86697 D14 -0.01059 -0.00001 0.00000 0.01371 0.01370 0.00311 D15 -2.66121 -0.00003 0.00000 -0.00398 -0.00418 -2.66539 D16 -1.80525 0.00003 0.00000 0.03101 0.03150 -1.77376 D17 2.62475 0.00006 0.00000 0.02069 0.02082 2.64557 D18 -0.02587 0.00004 0.00000 0.00300 0.00294 -0.02293 D19 1.96703 -0.00011 0.00000 -0.00408 -0.00463 1.96240 D20 -1.17381 -0.00028 0.00000 -0.02038 -0.02087 -1.19469 D21 0.01193 -0.00004 0.00000 -0.01378 -0.01374 -0.00181 D22 -3.12891 -0.00021 0.00000 -0.03008 -0.02998 3.12429 D23 -2.65813 -0.00013 0.00000 -0.02167 -0.02153 -2.67967 D24 0.48421 -0.00030 0.00000 -0.03797 -0.03778 0.44644 D25 -0.97058 -0.00001 0.00000 -0.03462 -0.03470 -1.00528 D26 0.97431 -0.00008 0.00000 -0.02940 -0.02938 0.94493 D27 3.08395 -0.00003 0.00000 -0.02935 -0.02906 3.05488 D28 -3.09511 -0.00001 0.00000 -0.03443 -0.03491 -3.13002 D29 -1.15022 -0.00008 0.00000 -0.02921 -0.02960 -1.17982 D30 0.95942 -0.00003 0.00000 -0.02915 -0.02928 0.93014 D31 1.13183 0.00010 0.00000 -0.01551 -0.01743 1.11440 D32 3.07672 0.00004 0.00000 -0.01029 -0.01211 3.06461 D33 -1.09682 0.00009 0.00000 -0.01024 -0.01180 -1.10862 D34 -1.82311 0.00002 0.00000 0.00064 -0.00009 -1.82320 D35 1.15519 -0.00009 0.00000 -0.02510 -0.02521 1.12998 D36 -0.02471 0.00009 0.00000 0.01306 0.01324 -0.01147 D37 2.95359 -0.00001 0.00000 -0.01269 -0.01189 2.94170 D38 2.70972 0.00003 0.00000 0.04078 0.04162 2.75134 D39 -0.59516 -0.00007 0.00000 0.01504 0.01650 -0.57867 D40 -1.13184 -0.00017 0.00000 -0.14248 -0.14129 -1.27313 D41 3.05099 -0.00015 0.00000 -0.15956 -0.15854 2.89245 D42 1.03302 -0.00019 0.00000 -0.15491 -0.15480 0.87822 D43 0.62999 -0.00003 0.00000 -0.15394 -0.15344 0.47655 D44 -1.47037 -0.00002 0.00000 -0.17102 -0.17069 -1.64106 D45 2.79485 -0.00005 0.00000 -0.16637 -0.16695 2.62790 D46 -2.90460 -0.00008 0.00000 -0.12581 -0.12508 -3.02968 D47 1.27823 -0.00006 0.00000 -0.14289 -0.14233 1.13590 D48 -0.73974 -0.00010 0.00000 -0.13824 -0.13859 -0.87833 D49 -1.14808 0.00002 0.00000 -0.01205 -0.01178 -1.15986 D50 1.82252 0.00004 0.00000 -0.01189 -0.01111 1.81141 D51 -2.95342 -0.00007 0.00000 -0.01123 -0.01222 -2.96564 D52 0.01718 -0.00006 0.00000 -0.01107 -0.01155 0.00562 D53 0.57484 -0.00002 0.00000 0.03304 0.03122 0.60606 D54 -2.73775 -0.00001 0.00000 0.03320 0.03189 -2.70586 D55 -2.91512 -0.00008 0.00000 -0.15332 -0.15432 -3.06944 D56 -0.89954 -0.00008 0.00000 -0.15173 -0.15168 -1.05122 D57 1.25394 0.00003 0.00000 -0.13473 -0.13570 1.11824 D58 1.62469 -0.00019 0.00000 -0.18741 -0.18759 1.43710 D59 -2.64292 -0.00019 0.00000 -0.18582 -0.18495 -2.82787 D60 -0.48944 -0.00009 0.00000 -0.16883 -0.16897 -0.65841 D61 -1.14363 -0.00015 0.00000 -0.14632 -0.14719 -1.29082 D62 0.87195 -0.00015 0.00000 -0.14473 -0.14454 0.72740 D63 3.02543 -0.00005 0.00000 -0.12773 -0.12857 2.89686 D64 0.00596 0.00006 0.00000 -0.00931 -0.00940 -0.00343 D65 -3.12756 0.00003 0.00000 -0.01325 -0.01338 -3.14094 D66 -1.95289 0.00009 0.00000 0.00478 0.00538 -1.94752 D67 1.19677 0.00006 0.00000 0.00084 0.00139 1.19816 D68 2.68841 0.00007 0.00000 0.00783 0.00760 2.69601 D69 -0.44511 0.00004 0.00000 0.00390 0.00361 -0.44150 D70 -0.01804 0.00003 0.00000 0.03802 0.03773 0.01969 D71 -2.98943 0.00004 0.00000 0.03873 0.03797 -2.95147 D72 2.96098 -0.00006 0.00000 0.01243 0.01277 2.97375 D73 -0.01041 -0.00005 0.00000 0.01315 0.01301 0.00259 D74 -0.09377 0.00013 0.00000 0.21569 0.21552 0.12174 D75 1.98724 0.00022 0.00000 0.24301 0.24268 2.22991 D76 -2.26265 0.00022 0.00000 0.23673 0.23748 -2.02517 D77 -2.19362 0.00008 0.00000 0.23599 0.23619 -1.95743 D78 -0.11261 0.00017 0.00000 0.26331 0.26335 0.15074 D79 1.92069 0.00017 0.00000 0.25704 0.25815 2.17884 D80 2.06132 0.00010 0.00000 0.22811 0.22725 2.28857 D81 -2.14085 0.00018 0.00000 0.25543 0.25441 -1.88644 D82 -0.10755 0.00019 0.00000 0.24916 0.24921 0.14166 D83 -0.00816 0.00007 0.00000 0.00791 0.00781 -0.00035 D84 3.13283 0.00021 0.00000 0.02083 0.02058 -3.12977 D85 0.00155 -0.00008 0.00000 0.00063 0.00073 0.00228 D86 3.13677 -0.00007 0.00000 0.00369 0.00386 3.14063 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.428339 0.001800 NO RMS Displacement 0.077208 0.001200 NO Predicted change in Energy=-1.114643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706113 0.259979 0.179371 2 6 0 0.976965 -0.357784 -0.782426 3 6 0 -0.109048 1.559940 0.799297 4 6 0 -1.165327 -0.738123 -0.650695 5 6 0 0.894133 0.938538 -1.281507 6 1 0 1.102931 1.144423 -2.342792 7 6 0 0.324215 1.926452 -0.474711 8 1 0 0.076260 2.915909 -0.888462 9 1 0 -0.710665 2.257929 1.404530 10 1 0 1.243196 -1.189889 -1.455022 11 6 0 0.659014 0.525209 1.547964 12 1 0 1.531952 1.048834 2.030917 13 1 0 0.030440 0.108348 2.378628 14 6 0 1.190368 -0.600622 0.674990 15 1 0 2.294227 -0.723883 0.856532 16 1 0 0.715600 -1.575406 0.969563 17 6 0 -2.458450 1.193532 -0.705243 18 8 0 -2.361898 0.757090 -2.030388 19 6 0 -1.576265 -0.423690 -2.046130 20 8 0 -3.120952 2.201853 -0.527607 21 8 0 -1.389918 -0.944596 -3.135050 22 1 0 -0.928894 -1.763541 -0.356091 23 1 0 -1.985265 0.147059 1.230331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.916435 0.000000 3 C 2.150540 2.712736 0.000000 4 C 1.406295 2.179777 2.915355 0.000000 5 C 3.058740 1.391543 2.392124 2.729559 0.000000 6 H 3.877406 2.169616 3.393268 3.398848 1.101050 7 C 2.706878 2.395518 1.394684 3.057722 1.397033 8 H 3.372103 3.396996 2.172906 3.866525 2.175637 9 H 2.546319 3.804318 1.102470 3.661557 3.395728 10 H 3.670392 1.102570 3.804218 2.579150 2.163828 11 C 2.745400 2.512268 1.490332 3.123833 2.869152 12 H 3.812556 3.193977 2.114474 4.202330 3.375075 13 H 2.806304 3.332485 2.149620 3.364992 3.851204 14 C 3.062004 1.492841 2.524274 2.706593 2.506920 15 H 4.174836 2.134337 3.315849 3.773653 3.048790 16 H 3.139703 2.149507 3.246449 2.619956 3.379217 17 C 1.489992 3.770228 2.813821 2.325174 3.411293 18 O 2.358009 3.734750 3.704999 2.360296 3.345966 19 C 2.331763 2.849610 3.766161 1.488280 2.922872 20 O 2.504489 4.838347 3.353251 3.533140 4.276125 21 O 3.540673 3.388410 4.836570 2.503016 3.492664 22 H 2.232806 2.406286 3.612837 1.092783 3.388370 23 H 1.093249 3.616748 2.387931 2.234749 3.902141 6 7 8 9 10 6 H 0.000000 7 C 2.169722 0.000000 8 H 2.511432 1.100771 0.000000 9 H 4.309461 2.170807 2.511971 0.000000 10 H 2.501364 3.393687 4.305845 4.886927 0.000000 11 C 3.964653 2.483302 3.462834 2.213349 3.507243 12 H 4.395740 2.916679 3.758694 2.623662 4.152954 13 H 4.951313 3.396079 4.307943 2.473621 4.225289 14 C 3.487095 2.908287 4.006445 3.509625 2.210651 15 H 3.891713 3.560538 4.605699 4.268592 2.581688 16 H 4.303393 3.808165 4.902338 4.113136 2.511094 17 C 3.920129 2.886788 3.070001 2.939191 4.465987 18 O 3.500380 3.317038 3.450957 4.096066 4.137448 19 C 3.118506 3.406516 3.901789 4.455043 2.980911 20 O 4.717441 3.456562 3.295794 3.089626 5.604445 21 O 3.347532 4.273004 4.701099 5.596905 3.133042 22 H 4.065901 3.898769 4.815704 4.395411 2.500940 23 H 4.826893 3.377441 4.050395 2.471989 4.406984 11 12 13 14 15 11 C 0.000000 12 H 1.126698 0.000000 13 H 1.121999 1.805535 0.000000 14 C 1.520499 2.162388 2.179554 0.000000 15 H 2.170768 2.258931 2.852038 1.125459 0.000000 16 H 2.179526 2.946106 2.299986 1.123558 1.797201 17 C 3.904124 4.840540 4.108827 4.293938 5.357571 18 O 4.688740 5.633949 5.058020 4.667016 5.675129 19 C 4.337557 5.334010 4.737410 3.884592 4.847296 20 O 4.626800 5.433693 4.770769 5.280870 6.308720 21 O 5.318747 6.260855 5.790229 4.614390 5.436393 22 H 3.374205 4.434301 3.450070 2.628075 3.597201 23 H 2.690000 3.718193 2.320162 3.309392 4.383186 16 17 18 19 20 16 H 0.000000 17 C 4.532835 0.000000 18 O 4.889912 1.398503 0.000000 19 C 3.958978 2.278516 1.418347 0.000000 20 O 5.588233 1.219498 2.218526 3.403741 0.000000 21 O 4.656069 3.408417 2.249613 1.221398 4.437948 22 H 2.120641 3.347496 3.348186 2.251782 4.534191 23 H 3.213963 2.250657 3.338604 3.350855 2.932970 21 22 23 21 O 0.000000 22 H 2.933569 0.000000 23 H 4.539019 2.698712 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 -0.272971 -0.692675 -1.030803 2 6 0 1.310394 1.357550 0.309020 3 6 0 1.295660 -1.355019 0.282789 4 6 0 -0.288847 0.713517 -1.024800 5 6 0 0.868184 0.690330 1.447291 6 1 0 0.379726 1.241955 2.265478 7 6 0 0.847430 -0.706478 1.433279 8 1 0 0.343377 -1.269017 2.234014 9 1 0 1.144359 -2.440267 0.161189 10 1 0 1.162344 2.446302 0.217582 11 6 0 2.417961 -0.751165 -0.489798 12 1 0 3.373309 -1.063589 0.019269 13 1 0 2.445653 -1.182617 -1.525155 14 6 0 2.375948 0.767395 -0.554047 15 1 0 3.369277 1.182050 -0.225390 16 1 0 2.233240 1.105741 -1.615904 17 6 0 -1.459276 -1.139188 -0.247617 18 8 0 -2.159729 -0.019927 0.213287 19 6 0 -1.477815 1.139230 -0.237334 20 8 0 -1.935546 -2.221179 0.051779 21 8 0 -1.959142 2.216629 0.077860 22 1 0 0.135998 1.366441 -1.791201 23 1 0 0.148050 -1.332170 -1.811175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569152 0.8572242 0.6512192 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5840185099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004588 -0.001191 -0.002157 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509039542829E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 -0.000841412 0.000560441 0.000688411 2 6 0.001893409 -0.001407916 0.001255727 3 6 0.002278623 0.001227821 -0.001273364 4 6 0.000797297 -0.000799739 -0.000899809 5 6 -0.001251826 -0.001037019 -0.001193333 6 1 0.000555702 0.000050925 0.000182352 7 6 -0.001660273 0.000513756 0.001591386 8 1 0.000310709 -0.000322610 -0.000336393 9 1 0.000075506 -0.000062550 -0.000407021 10 1 -0.000211368 0.000111898 -0.000001466 11 6 -0.000490014 0.000369039 0.002834008 12 1 -0.000356188 0.000074227 0.000887364 13 1 0.000199697 -0.000558423 -0.000129269 14 6 -0.001013834 -0.000113360 -0.002586927 15 1 -0.000013391 0.000772996 -0.000739915 16 1 0.000698968 0.000186774 0.000648493 17 6 -0.000561905 0.000239326 0.004162627 18 8 0.005379629 -0.009190921 -0.009207602 19 6 -0.001342091 0.002446208 -0.001022842 20 8 -0.002385361 0.004384322 0.002881142 21 8 -0.001925905 0.003079314 0.003362474 22 1 -0.000545043 -0.000233744 -0.000774120 23 1 0.000409072 -0.000290765 0.000078077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009207602 RMS 0.002195910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008274094 RMS 0.001160008 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 21 22 26 31 33 34 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08421 0.00130 0.00373 0.00757 0.00999 Eigenvalues --- 0.01031 0.01324 0.01537 0.01847 0.02213 Eigenvalues --- 0.02301 0.02785 0.02979 0.03113 0.03214 Eigenvalues --- 0.03504 0.03561 0.03735 0.03747 0.03823 Eigenvalues --- 0.04104 0.04312 0.04632 0.04771 0.05428 Eigenvalues --- 0.05785 0.06346 0.06641 0.06735 0.07343 Eigenvalues --- 0.08657 0.09559 0.10157 0.10326 0.10642 Eigenvalues --- 0.12173 0.13535 0.15677 0.18258 0.24066 Eigenvalues --- 0.29184 0.30131 0.31442 0.34003 0.34869 Eigenvalues --- 0.39022 0.39411 0.39891 0.40095 0.40141 Eigenvalues --- 0.40575 0.40610 0.40887 0.41161 0.42173 Eigenvalues --- 0.44874 0.46106 0.46740 0.60335 0.75989 Eigenvalues --- 0.84363 0.96763 0.97252 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62501 0.56621 0.18343 -0.13617 -0.12139 D68 D69 D54 A23 R9 1 0.12059 0.11674 -0.11092 -0.10795 -0.10533 RFO step: Lambda0=1.085344251D-05 Lambda=-1.04509473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02581562 RMS(Int)= 0.00056318 Iteration 2 RMS(Cart)= 0.00064963 RMS(Int)= 0.00015293 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06393 0.00058 0.00000 0.01679 0.01684 4.08078 R2 2.65751 0.00134 0.00000 0.00443 0.00446 2.66198 R3 2.81568 0.00083 0.00000 -0.00115 -0.00117 2.81450 R4 2.06594 0.00000 0.00000 -0.00057 -0.00057 2.06538 R5 4.11918 0.00032 0.00000 -0.02738 -0.02738 4.09180 R6 2.62964 -0.00026 0.00000 0.00262 0.00256 2.63220 R7 2.08356 -0.00013 0.00000 -0.00035 -0.00035 2.08321 R8 2.82106 -0.00108 0.00000 -0.00390 -0.00390 2.81716 R9 2.63557 -0.00079 0.00000 -0.00270 -0.00273 2.63284 R10 2.08337 -0.00030 0.00000 -0.00033 -0.00033 2.08303 R11 2.81632 0.00112 0.00000 0.00052 0.00051 2.81683 R12 2.81244 -0.00023 0.00000 0.00195 0.00194 2.81438 R13 2.06506 -0.00011 0.00000 0.00017 0.00017 2.06523 R14 2.08068 -0.00006 0.00000 -0.00065 -0.00065 2.08003 R15 2.64001 0.00103 0.00000 0.00104 0.00096 2.64097 R16 2.08016 -0.00023 0.00000 -0.00035 -0.00035 2.07980 R17 2.12915 0.00014 0.00000 -0.00078 -0.00078 2.12837 R18 2.12027 0.00000 0.00000 0.00030 0.00030 2.12057 R19 2.87333 0.00159 0.00000 0.00473 0.00473 2.87805 R20 2.12681 -0.00022 0.00000 0.00079 0.00079 2.12760 R21 2.12322 -0.00029 0.00000 -0.00162 -0.00162 2.12159 R22 2.64279 0.00827 0.00000 0.02058 0.02062 2.66341 R23 2.30452 0.00534 0.00000 0.00228 0.00228 2.30680 R24 2.68029 -0.00604 0.00000 -0.01822 -0.01818 2.66211 R25 2.30811 -0.00460 0.00000 -0.00179 -0.00179 2.30632 A1 1.88977 0.00002 0.00000 -0.00685 -0.00696 1.88282 A2 1.73897 0.00000 0.00000 -0.00097 -0.00086 1.73811 A3 1.54574 0.00004 0.00000 0.00272 0.00274 1.54848 A4 1.86337 0.00004 0.00000 0.00419 0.00423 1.86760 A5 2.20471 -0.00018 0.00000 -0.00352 -0.00359 2.20112 A6 2.10195 0.00012 0.00000 0.00173 0.00174 2.10369 A7 1.69685 -0.00071 0.00000 -0.01018 -0.00998 1.68686 A8 1.71378 -0.00002 0.00000 0.00001 0.00004 1.71382 A9 1.62393 0.00071 0.00000 0.02521 0.02494 1.64887 A10 2.09282 0.00004 0.00000 0.00033 0.00027 2.09310 A11 2.10620 -0.00037 0.00000 -0.00935 -0.00948 2.09672 A12 2.02447 0.00035 0.00000 0.00373 0.00381 2.02827 A13 1.69737 -0.00075 0.00000 -0.00840 -0.00815 1.68921 A14 1.70692 -0.00015 0.00000 0.00178 0.00184 1.70876 A15 1.67885 0.00073 0.00000 -0.01424 -0.01444 1.66441 A16 2.09974 -0.00007 0.00000 -0.00435 -0.00446 2.09528 A17 2.07286 0.00035 0.00000 0.01466 0.01440 2.08727 A18 2.03199 -0.00020 0.00000 -0.00157 -0.00144 2.03055 A19 1.86478 -0.00012 0.00000 0.00778 0.00767 1.87245 A20 1.87266 0.00008 0.00000 -0.00546 -0.00545 1.86721 A21 2.20193 0.00008 0.00000 0.00122 0.00104 2.20297 A22 1.74959 -0.00002 0.00000 0.00335 0.00343 1.75302 A23 1.53817 0.00020 0.00000 0.00713 0.00716 1.54533 A24 2.10687 -0.00021 0.00000 -0.00466 -0.00468 2.10219 A25 2.10436 -0.00011 0.00000 0.00205 0.00208 2.10644 A26 2.06681 0.00010 0.00000 -0.00190 -0.00208 2.06473 A27 2.09645 0.00008 0.00000 0.00263 0.00267 2.09912 A28 2.05831 0.00019 0.00000 0.00379 0.00367 2.06199 A29 2.10551 0.00046 0.00000 0.00275 0.00280 2.10830 A30 2.10652 -0.00062 0.00000 -0.00626 -0.00618 2.10034 A31 1.86706 -0.00001 0.00000 0.00486 0.00512 1.87218 A32 1.91893 0.00111 0.00000 0.00504 0.00528 1.92421 A33 1.98861 -0.00133 0.00000 -0.00609 -0.00695 1.98166 A34 1.86437 -0.00040 0.00000 -0.00503 -0.00516 1.85921 A35 1.89595 0.00072 0.00000 0.00704 0.00743 1.90338 A36 1.92382 -0.00004 0.00000 -0.00546 -0.00531 1.91851 A37 1.97155 0.00119 0.00000 0.01133 0.01051 1.98206 A38 1.89178 -0.00077 0.00000 -0.01334 -0.01309 1.87869 A39 1.91419 0.00011 0.00000 0.00547 0.00573 1.91992 A40 1.90841 -0.00022 0.00000 -0.00423 -0.00383 1.90458 A41 1.92218 -0.00063 0.00000 -0.00473 -0.00468 1.91750 A42 1.85161 0.00025 0.00000 0.00492 0.00481 1.85642 A43 1.90940 -0.00227 0.00000 -0.00678 -0.00685 1.90255 A44 2.35446 -0.00135 0.00000 -0.00304 -0.00301 2.35145 A45 2.01924 0.00362 0.00000 0.00989 0.00992 2.02916 A46 1.88448 0.00005 0.00000 -0.00033 -0.00033 1.88415 A47 1.89486 0.00209 0.00000 0.00840 0.00834 1.90320 A48 2.35137 0.00102 0.00000 0.00055 0.00056 2.35193 A49 2.03695 -0.00311 0.00000 -0.00897 -0.00895 2.02800 D1 0.99651 0.00022 0.00000 -0.00443 -0.00433 0.99218 D2 3.12693 -0.00007 0.00000 -0.01055 -0.01047 3.11646 D3 -1.09994 -0.00015 0.00000 -0.01483 -0.01463 -1.11456 D4 -0.94702 0.00017 0.00000 -0.00649 -0.00645 -0.95347 D5 1.18341 -0.00012 0.00000 -0.01261 -0.01259 1.17081 D6 -3.04346 -0.00020 0.00000 -0.01689 -0.01675 -3.06021 D7 -3.05263 0.00005 0.00000 -0.00868 -0.00866 -3.06129 D8 -0.92220 -0.00024 0.00000 -0.01480 -0.01480 -0.93701 D9 1.13412 -0.00032 0.00000 -0.01908 -0.01896 1.11516 D10 0.00865 0.00003 0.00000 0.00619 0.00619 0.01483 D11 -1.85521 0.00007 0.00000 0.00141 0.00139 -1.85382 D12 1.75947 0.00023 0.00000 0.02231 0.02226 1.78173 D13 1.86697 0.00005 0.00000 0.00409 0.00416 1.87113 D14 0.00311 0.00010 0.00000 -0.00069 -0.00063 0.00248 D15 -2.66539 0.00025 0.00000 0.02021 0.02024 -2.64515 D16 -1.77376 0.00005 0.00000 0.00993 0.00998 -1.76377 D17 2.64557 0.00010 0.00000 0.00515 0.00519 2.65076 D18 -0.02293 0.00026 0.00000 0.02605 0.02606 0.00313 D19 1.96240 -0.00015 0.00000 -0.01303 -0.01307 1.94932 D20 -1.19469 0.00008 0.00000 -0.00726 -0.00733 -1.20202 D21 -0.00181 -0.00018 0.00000 -0.00648 -0.00645 -0.00826 D22 3.12429 0.00005 0.00000 -0.00072 -0.00071 3.12358 D23 -2.67967 -0.00008 0.00000 -0.01004 -0.00999 -2.68965 D24 0.44644 0.00015 0.00000 -0.00427 -0.00425 0.44219 D25 -1.00528 -0.00016 0.00000 -0.01069 -0.01071 -1.01599 D26 0.94493 -0.00012 0.00000 -0.01286 -0.01284 0.93209 D27 3.05488 -0.00030 0.00000 -0.01600 -0.01596 3.03893 D28 -3.13002 -0.00002 0.00000 -0.00852 -0.00856 -3.13859 D29 -1.17982 0.00002 0.00000 -0.01069 -0.01070 -1.19051 D30 0.93014 -0.00016 0.00000 -0.01383 -0.01381 0.91633 D31 1.11440 -0.00050 0.00000 -0.01706 -0.01733 1.09707 D32 3.06461 -0.00046 0.00000 -0.01923 -0.01946 3.04515 D33 -1.10862 -0.00064 0.00000 -0.02238 -0.02258 -1.13120 D34 -1.82320 0.00012 0.00000 -0.00002 -0.00015 -1.82334 D35 1.12998 0.00055 0.00000 0.01684 0.01684 1.14682 D36 -0.01147 -0.00033 0.00000 -0.00627 -0.00623 -0.01771 D37 2.94170 0.00009 0.00000 0.01059 0.01075 2.95246 D38 2.75134 -0.00020 0.00000 -0.02156 -0.02144 2.72990 D39 -0.57867 0.00022 0.00000 -0.00470 -0.00445 -0.58312 D40 -1.27313 0.00034 0.00000 0.04887 0.04915 -1.22398 D41 2.89245 0.00039 0.00000 0.05620 0.05641 2.94886 D42 0.87822 0.00045 0.00000 0.05479 0.05490 0.93312 D43 0.47655 -0.00012 0.00000 0.05084 0.05098 0.52753 D44 -1.64106 -0.00007 0.00000 0.05818 0.05823 -1.58283 D45 2.62790 -0.00001 0.00000 0.05677 0.05672 2.68462 D46 -3.02968 -0.00005 0.00000 0.03556 0.03572 -2.99396 D47 1.13590 0.00000 0.00000 0.04289 0.04298 1.17887 D48 -0.87833 0.00006 0.00000 0.04148 0.04147 -0.83686 D49 -1.15986 -0.00041 0.00000 0.00657 0.00660 -1.15325 D50 1.81141 -0.00034 0.00000 0.00778 0.00793 1.81933 D51 -2.96564 0.00026 0.00000 0.01093 0.01071 -2.95493 D52 0.00562 0.00034 0.00000 0.01214 0.01204 0.01766 D53 0.60606 0.00008 0.00000 -0.01145 -0.01178 0.59428 D54 -2.70586 0.00016 0.00000 -0.01023 -0.01045 -2.71632 D55 -3.06944 0.00002 0.00000 0.05353 0.05335 -3.01609 D56 -1.05122 0.00011 0.00000 0.05284 0.05281 -0.99841 D57 1.11824 -0.00005 0.00000 0.04506 0.04478 1.16302 D58 1.43710 0.00039 0.00000 0.06830 0.06827 1.50537 D59 -2.82787 0.00048 0.00000 0.06762 0.06773 -2.76014 D60 -0.65841 0.00031 0.00000 0.05984 0.05970 -0.59871 D61 -1.29082 0.00019 0.00000 0.04766 0.04752 -1.24330 D62 0.72740 0.00028 0.00000 0.04698 0.04698 0.77438 D63 2.89686 0.00012 0.00000 0.03920 0.03895 2.93581 D64 -0.00343 0.00001 0.00000 0.00750 0.00751 0.00407 D65 -3.14094 0.00010 0.00000 0.01539 0.01536 -3.12559 D66 -1.94752 0.00013 0.00000 -0.00065 -0.00054 -1.94806 D67 1.19816 0.00022 0.00000 0.00724 0.00731 1.20547 D68 2.69601 -0.00005 0.00000 -0.01010 -0.01003 2.68598 D69 -0.44150 0.00004 0.00000 -0.00220 -0.00218 -0.44368 D70 0.01969 0.00001 0.00000 -0.01084 -0.01090 0.00880 D71 -2.95147 -0.00017 0.00000 -0.01297 -0.01312 -2.96459 D72 2.97375 0.00041 0.00000 0.00589 0.00595 2.97970 D73 0.00259 0.00023 0.00000 0.00375 0.00373 0.00632 D74 0.12174 -0.00029 0.00000 -0.07458 -0.07458 0.04716 D75 2.22991 -0.00064 0.00000 -0.08702 -0.08701 2.14291 D76 -2.02517 -0.00082 0.00000 -0.08624 -0.08608 -2.11125 D77 -1.95743 0.00007 0.00000 -0.08177 -0.08179 -2.03922 D78 0.15074 -0.00028 0.00000 -0.09422 -0.09422 0.05653 D79 2.17884 -0.00046 0.00000 -0.09344 -0.09329 2.08555 D80 2.28857 0.00016 0.00000 -0.07674 -0.07688 2.21169 D81 -1.88644 -0.00019 0.00000 -0.08919 -0.08931 -1.97575 D82 0.14166 -0.00037 0.00000 -0.08840 -0.08838 0.05327 D83 -0.00035 0.00019 0.00000 0.01119 0.01115 0.01080 D84 -3.12977 0.00005 0.00000 0.00675 0.00670 -3.12307 D85 0.00228 -0.00013 0.00000 -0.01154 -0.01154 -0.00926 D86 3.14063 -0.00019 0.00000 -0.01780 -0.01774 3.12289 Item Value Threshold Converged? Maximum Force 0.008274 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.142841 0.001800 NO RMS Displacement 0.025760 0.001200 NO Predicted change in Energy=-5.842675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707848 0.264586 0.179805 2 6 0 0.967499 -0.372567 -0.780273 3 6 0 -0.097287 1.564007 0.796926 4 6 0 -1.163626 -0.733562 -0.651962 5 6 0 0.881612 0.920538 -1.290832 6 1 0 1.088658 1.119927 -2.353344 7 6 0 0.328634 1.916932 -0.481804 8 1 0 0.090657 2.905882 -0.902080 9 1 0 -0.694282 2.271894 1.394876 10 1 0 1.228998 -1.210770 -1.446824 11 6 0 0.643262 0.516919 1.556592 12 1 0 1.490309 1.029555 2.093473 13 1 0 -0.015387 0.073504 2.349561 14 6 0 1.209758 -0.588104 0.674812 15 1 0 2.323210 -0.649438 0.829921 16 1 0 0.791189 -1.580737 0.990933 17 6 0 -2.459887 1.202195 -0.699713 18 8 0 -2.350011 0.766423 -2.035559 19 6 0 -1.576438 -0.410858 -2.046049 20 8 0 -3.122979 2.209972 -0.513119 21 8 0 -1.402692 -0.931649 -3.136044 22 1 0 -0.943378 -1.764615 -0.364231 23 1 0 -1.983465 0.147525 1.230934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.912936 0.000000 3 C 2.159454 2.715078 0.000000 4 C 1.408657 2.165289 2.918079 0.000000 5 C 3.049320 1.392899 2.393958 2.706881 0.000000 6 H 3.868966 2.171813 3.395272 3.376819 1.100706 7 C 2.704669 2.395629 1.393239 3.046459 1.397539 8 H 3.373654 3.395868 2.173148 3.857634 2.172172 9 H 2.555973 3.806044 1.102293 3.666415 3.394501 10 H 3.667106 1.102386 3.806946 2.565967 2.165060 11 C 2.736226 2.521360 1.490604 3.115488 2.885749 12 H 3.804669 3.240014 2.118285 4.205873 3.440337 13 H 2.758401 3.310726 2.153830 3.313451 3.843766 14 C 3.079697 1.490778 2.520885 2.722947 2.499487 15 H 4.184199 2.123048 3.280127 3.789602 3.006762 16 H 3.210659 2.151263 3.273599 2.690374 3.386888 17 C 1.489370 3.772711 2.820056 2.330177 3.405051 18 O 2.360520 3.725442 3.705925 2.360467 3.319904 19 C 2.329790 2.841703 3.764372 1.489305 2.895683 20 O 2.503451 4.844883 3.359806 3.538747 4.278344 21 O 3.538213 3.388220 4.837420 2.503408 3.471808 22 H 2.235632 2.400488 3.625450 1.092872 3.376274 23 H 1.092950 3.608828 2.398427 2.234670 3.894293 6 7 8 9 10 6 H 0.000000 7 C 2.171524 0.000000 8 H 2.508348 1.100585 0.000000 9 H 4.307558 2.166629 2.508800 0.000000 10 H 2.504720 3.394767 4.305740 4.889092 0.000000 11 C 3.981155 2.492807 3.472403 2.212490 3.514044 12 H 4.465833 2.961246 3.801706 2.608425 4.197742 13 H 4.942796 3.396057 4.313558 2.491032 4.196474 14 C 3.478759 2.896436 3.993359 3.510477 2.211204 15 H 3.845510 3.505026 4.541412 4.237761 2.587655 16 H 4.308859 3.823167 4.919756 4.148802 2.504239 17 C 3.915793 2.886899 3.073887 2.940905 4.470845 18 O 3.471368 3.303478 3.437865 4.095823 4.131006 19 C 3.088765 3.390394 3.884410 4.451441 2.978154 20 O 4.723611 3.464171 3.311047 3.089150 5.613643 21 O 3.320905 4.261091 4.684798 5.594083 3.139613 22 H 4.050472 3.896874 4.813736 4.410206 2.489572 23 H 4.819808 3.377880 4.057125 2.490344 4.397189 11 12 13 14 15 11 C 0.000000 12 H 1.126287 0.000000 13 H 1.122157 1.801870 0.000000 14 C 1.523000 2.169821 2.177955 0.000000 15 H 2.170407 2.260377 2.881144 1.125876 0.000000 16 H 2.177617 2.918559 2.287564 1.122700 1.800093 17 C 3.897442 4.841047 4.067874 4.308223 5.352228 18 O 4.682466 5.645015 5.015963 4.674699 5.661681 19 C 4.332074 5.349333 4.689657 3.898383 4.851328 20 O 4.618951 5.428640 4.734613 5.292732 6.296106 21 O 5.320255 6.289962 5.746896 4.633092 5.448933 22 H 3.378223 4.446406 3.406540 2.664542 3.652426 23 H 2.672490 3.686333 2.264981 3.323717 4.398115 16 17 18 19 20 16 H 0.000000 17 C 4.601357 0.000000 18 O 4.953378 1.409417 0.000000 19 C 4.024616 2.279264 1.408729 0.000000 20 O 5.652642 1.220706 2.235874 3.407406 0.000000 21 O 4.718725 3.406855 2.234262 1.220450 4.439471 22 H 2.208846 3.348778 3.343369 2.249875 4.535435 23 H 3.277681 2.250933 3.344752 3.349042 2.931535 21 22 23 21 O 0.000000 22 H 2.930487 0.000000 23 H 4.535681 2.698632 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 -0.272557 -0.699432 -1.027064 2 6 0 1.308011 1.362883 0.289697 3 6 0 1.298733 -1.352148 0.302691 4 6 0 -0.282831 0.709187 -1.025743 5 6 0 0.850850 0.710477 1.432299 6 1 0 0.359391 1.272235 2.241279 7 6 0 0.840514 -0.687013 1.437920 8 1 0 0.336138 -1.235997 2.247555 9 1 0 1.143467 -2.438522 0.199084 10 1 0 1.163599 2.450500 0.182502 11 6 0 2.410961 -0.763778 -0.496476 12 1 0 3.376469 -1.110189 -0.031376 13 1 0 2.395961 -1.171409 -1.541870 14 6 0 2.394672 0.758701 -0.532828 15 1 0 3.375799 1.147545 -0.140669 16 1 0 2.315301 1.114119 -1.594823 17 6 0 -1.459720 -1.144423 -0.245493 18 8 0 -2.154577 -0.009893 0.219767 19 6 0 -1.474488 1.134787 -0.240346 20 8 0 -1.935045 -2.228648 0.052241 21 8 0 -1.964544 2.210713 0.062519 22 1 0 0.129815 1.358721 -1.801757 23 1 0 0.152521 -1.339814 -1.804083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579779 0.8579778 0.6507797 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6097243570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002962 0.001239 0.000243 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514667776359E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9989 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 -0.000077621 -0.000128148 -0.000016593 2 6 -0.000097572 0.000112859 0.000227234 3 6 0.000208146 0.000022396 0.000072592 4 6 0.000030426 0.000362584 -0.000016160 5 6 -0.000167971 0.000160863 0.000007203 6 1 0.000022200 -0.000020833 0.000013759 7 6 0.000172361 -0.000281300 -0.000290966 8 1 0.000007867 -0.000010445 0.000014026 9 1 0.000024236 0.000045023 -0.000006762 10 1 -0.000078315 -0.000024570 0.000051706 11 6 -0.000090200 -0.000089805 -0.000083552 12 1 -0.000054542 -0.000097140 0.000170445 13 1 -0.000188437 0.000066231 -0.000128576 14 6 -0.000076823 -0.000042736 -0.000058016 15 1 0.000036064 0.000185407 -0.000104247 16 1 0.000167651 -0.000067675 -0.000007764 17 6 -0.000074592 0.000016570 -0.000218058 18 8 -0.000189078 0.000370328 0.000538606 19 6 0.000048048 -0.000101717 0.000253708 20 8 0.000192054 -0.000309585 -0.000184983 21 8 0.000115779 -0.000134118 -0.000264130 22 1 -0.000031257 0.000002544 -0.000006767 23 1 0.000101577 -0.000036731 0.000037296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538606 RMS 0.000153538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505366 RMS 0.000084207 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 21 22 26 28 29 30 31 32 33 34 35 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08361 0.00009 0.00405 0.00757 0.00996 Eigenvalues --- 0.01043 0.01288 0.01536 0.01840 0.02221 Eigenvalues --- 0.02311 0.02796 0.02968 0.03107 0.03228 Eigenvalues --- 0.03512 0.03559 0.03744 0.03748 0.03840 Eigenvalues --- 0.04112 0.04311 0.04621 0.04789 0.05482 Eigenvalues --- 0.05746 0.06348 0.06645 0.06753 0.07333 Eigenvalues --- 0.08652 0.09586 0.10173 0.10324 0.10601 Eigenvalues --- 0.12169 0.13528 0.15677 0.18225 0.24077 Eigenvalues --- 0.29297 0.30147 0.31447 0.34013 0.35043 Eigenvalues --- 0.39033 0.39357 0.39890 0.40098 0.40136 Eigenvalues --- 0.40574 0.40614 0.40892 0.41156 0.42185 Eigenvalues --- 0.44881 0.46094 0.46672 0.60250 0.75985 Eigenvalues --- 0.84259 0.96916 0.97264 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D12 1 0.62657 0.56482 0.18308 -0.13724 -0.12148 D68 D69 D54 A23 R9 1 0.11896 0.11452 -0.11014 -0.10880 -0.10567 RFO step: Lambda0=1.284772380D-07 Lambda=-2.35922849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07570520 RMS(Int)= 0.00283311 Iteration 2 RMS(Cart)= 0.00372717 RMS(Int)= 0.00070607 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00070605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08078 -0.00003 0.00000 0.00620 0.00604 4.08682 R2 2.66198 -0.00020 0.00000 -0.00137 -0.00231 2.65967 R3 2.81450 -0.00007 0.00000 0.00110 0.00093 2.81544 R4 2.06538 0.00001 0.00000 0.00090 0.00090 2.06628 R5 4.09180 -0.00012 0.00000 0.00018 0.00002 4.09183 R6 2.63220 -0.00004 0.00000 0.00078 0.00105 2.63325 R7 2.08321 -0.00003 0.00000 -0.00040 -0.00040 2.08281 R8 2.81716 -0.00017 0.00000 -0.00144 -0.00143 2.81573 R9 2.63284 0.00012 0.00000 0.00047 0.00074 2.63358 R10 2.08303 0.00001 0.00000 0.00014 0.00014 2.08318 R11 2.81683 -0.00014 0.00000 0.00066 0.00059 2.81743 R12 2.81438 -0.00012 0.00000 -0.00279 -0.00288 2.81150 R13 2.06523 -0.00001 0.00000 -0.00033 -0.00033 2.06490 R14 2.08003 -0.00001 0.00000 -0.00032 -0.00032 2.07971 R15 2.64097 -0.00030 0.00000 -0.00169 -0.00111 2.63985 R16 2.07980 -0.00002 0.00000 0.00010 0.00010 2.07991 R17 2.12837 0.00000 0.00000 -0.00097 -0.00097 2.12741 R18 2.12057 -0.00001 0.00000 0.00120 0.00120 2.12177 R19 2.87805 -0.00007 0.00000 -0.00241 -0.00246 2.87560 R20 2.12760 0.00001 0.00000 0.00148 0.00148 2.12908 R21 2.12159 0.00000 0.00000 -0.00184 -0.00184 2.11975 R22 2.66341 -0.00051 0.00000 -0.01096 -0.01064 2.65277 R23 2.30680 -0.00039 0.00000 -0.00214 -0.00214 2.30466 R24 2.66211 0.00017 0.00000 0.00905 0.00942 2.67153 R25 2.30632 0.00031 0.00000 0.00183 0.00183 2.30814 A1 1.88282 -0.00004 0.00000 -0.01731 -0.01939 1.86343 A2 1.73811 0.00002 0.00000 0.04477 0.04579 1.78390 A3 1.54848 0.00000 0.00000 -0.00747 -0.00666 1.54182 A4 1.86760 -0.00003 0.00000 -0.00286 -0.00251 1.86509 A5 2.20112 0.00001 0.00000 0.00024 0.00003 2.20115 A6 2.10369 0.00003 0.00000 -0.00540 -0.00557 2.09812 A7 1.68686 0.00005 0.00000 0.01083 0.01087 1.69773 A8 1.71382 -0.00001 0.00000 -0.01281 -0.01232 1.70149 A9 1.64887 -0.00007 0.00000 0.01261 0.01197 1.66085 A10 2.09310 -0.00003 0.00000 0.00225 0.00256 2.09566 A11 2.09672 0.00010 0.00000 -0.01054 -0.01161 2.08511 A12 2.02827 -0.00006 0.00000 0.00407 0.00485 2.03312 A13 1.68921 0.00004 0.00000 -0.00848 -0.00841 1.68080 A14 1.70876 0.00001 0.00000 0.00508 0.00553 1.71429 A15 1.66441 -0.00010 0.00000 -0.01347 -0.01414 1.65027 A16 2.09528 0.00000 0.00000 0.00149 0.00176 2.09704 A17 2.08727 0.00004 0.00000 0.01654 0.01547 2.10274 A18 2.03055 -0.00002 0.00000 -0.01131 -0.01058 2.01997 A19 1.87245 0.00002 0.00000 0.01692 0.01486 1.88731 A20 1.86721 0.00003 0.00000 0.00334 0.00352 1.87073 A21 2.20297 -0.00001 0.00000 -0.00096 -0.00106 2.20191 A22 1.75302 -0.00002 0.00000 -0.04163 -0.04040 1.71262 A23 1.54533 -0.00001 0.00000 0.00717 0.00780 1.55314 A24 2.10219 -0.00002 0.00000 0.00450 0.00443 2.10662 A25 2.10644 0.00000 0.00000 0.00049 0.00094 2.10738 A26 2.06473 -0.00003 0.00000 -0.00376 -0.00470 2.06003 A27 2.09912 0.00004 0.00000 0.00417 0.00462 2.10374 A28 2.06199 0.00000 0.00000 0.00218 0.00122 2.06321 A29 2.10830 -0.00001 0.00000 -0.00354 -0.00307 2.10524 A30 2.10034 0.00001 0.00000 0.00035 0.00078 2.10113 A31 1.87218 0.00005 0.00000 0.00864 0.00980 1.88198 A32 1.92421 -0.00009 0.00000 -0.01314 -0.01207 1.91214 A33 1.98166 -0.00003 0.00000 0.00541 0.00177 1.98343 A34 1.85921 -0.00001 0.00000 -0.00224 -0.00276 1.85645 A35 1.90338 -0.00003 0.00000 -0.00275 -0.00167 1.90171 A36 1.91851 0.00012 0.00000 0.00380 0.00483 1.92334 A37 1.98206 -0.00002 0.00000 -0.00260 -0.00625 1.97581 A38 1.87869 0.00000 0.00000 -0.00937 -0.00845 1.87024 A39 1.91992 -0.00005 0.00000 0.00685 0.00812 1.92804 A40 1.90458 -0.00002 0.00000 -0.00272 -0.00162 1.90296 A41 1.91750 0.00008 0.00000 0.00546 0.00644 1.92394 A42 1.85642 0.00001 0.00000 0.00227 0.00175 1.85817 A43 1.90255 0.00009 0.00000 0.00335 0.00290 1.90544 A44 2.35145 0.00010 0.00000 0.00192 0.00214 2.35358 A45 2.02916 -0.00019 0.00000 -0.00528 -0.00505 2.02410 A46 1.88415 0.00002 0.00000 0.00057 0.00065 1.88480 A47 1.90320 -0.00011 0.00000 -0.00429 -0.00464 1.89856 A48 2.35193 0.00000 0.00000 0.00126 0.00143 2.35336 A49 2.02800 0.00011 0.00000 0.00310 0.00327 2.03126 D1 0.99218 -0.00005 0.00000 0.08549 0.08518 1.07735 D2 3.11646 -0.00003 0.00000 0.08617 0.08622 -3.08050 D3 -1.11456 -0.00008 0.00000 0.07271 0.07345 -1.04112 D4 -0.95347 -0.00001 0.00000 0.07547 0.07547 -0.87800 D5 1.17081 0.00000 0.00000 0.07615 0.07652 1.24734 D6 -3.06021 -0.00004 0.00000 0.06269 0.06374 -2.99647 D7 -3.06129 -0.00004 0.00000 0.07899 0.07869 -2.98260 D8 -0.93701 -0.00003 0.00000 0.07967 0.07974 -0.85727 D9 1.11516 -0.00007 0.00000 0.06621 0.06696 1.18211 D10 0.01483 0.00001 0.00000 -0.09912 -0.09888 -0.08405 D11 -1.85382 0.00001 0.00000 -0.06065 -0.06093 -1.91474 D12 1.78173 0.00001 0.00000 -0.07639 -0.07691 1.70482 D13 1.87113 0.00000 0.00000 -0.05694 -0.05641 1.81472 D14 0.00248 0.00000 0.00000 -0.01847 -0.01845 -0.01597 D15 -2.64515 0.00000 0.00000 -0.03421 -0.03444 -2.67959 D16 -1.76377 0.00003 0.00000 -0.07522 -0.07446 -1.83824 D17 2.65076 0.00003 0.00000 -0.03675 -0.03651 2.61425 D18 0.00313 0.00003 0.00000 -0.05249 -0.05250 -0.04937 D19 1.94932 -0.00004 0.00000 0.01691 0.01554 1.96487 D20 -1.20202 -0.00003 0.00000 0.01457 0.01343 -1.18859 D21 -0.00826 0.00000 0.00000 0.01879 0.01902 0.01076 D22 3.12358 0.00002 0.00000 0.01645 0.01691 3.14049 D23 -2.68965 -0.00002 0.00000 0.03398 0.03397 -2.65569 D24 0.44219 0.00000 0.00000 0.03164 0.03185 0.47404 D25 -1.01599 -0.00005 0.00000 0.08310 0.08341 -0.93258 D26 0.93209 -0.00001 0.00000 0.07523 0.07528 1.00737 D27 3.03893 -0.00004 0.00000 0.07792 0.07825 3.11718 D28 -3.13859 -0.00002 0.00000 0.08105 0.08100 -3.05759 D29 -1.19051 0.00001 0.00000 0.07318 0.07287 -1.11764 D30 0.91633 -0.00001 0.00000 0.07587 0.07584 0.99216 D31 1.09707 0.00005 0.00000 0.07641 0.07571 1.17278 D32 3.04515 0.00008 0.00000 0.06854 0.06758 3.11273 D33 -1.13120 0.00006 0.00000 0.07124 0.07055 -1.06065 D34 -1.82334 -0.00002 0.00000 -0.00191 -0.00251 -1.82585 D35 1.14682 0.00002 0.00000 0.00442 0.00370 1.15052 D36 -0.01771 -0.00001 0.00000 -0.00976 -0.00967 -0.02738 D37 2.95246 0.00004 0.00000 -0.00343 -0.00347 2.94899 D38 2.72990 0.00000 0.00000 -0.02108 -0.02053 2.70937 D39 -0.58312 0.00005 0.00000 -0.01475 -0.01433 -0.59745 D40 -1.22398 -0.00001 0.00000 0.09890 0.09951 -1.12446 D41 2.94886 0.00002 0.00000 0.11052 0.11123 3.06008 D42 0.93312 0.00003 0.00000 0.10942 0.10962 1.04274 D43 0.52753 0.00002 0.00000 0.11725 0.11712 0.64465 D44 -1.58283 0.00005 0.00000 0.12887 0.12883 -1.45399 D45 2.68462 0.00007 0.00000 0.12777 0.12723 2.81185 D46 -2.99396 0.00004 0.00000 0.10610 0.10631 -2.88765 D47 1.17887 0.00007 0.00000 0.11772 0.11802 1.29690 D48 -0.83686 0.00008 0.00000 0.11662 0.11642 -0.72045 D49 -1.15325 0.00004 0.00000 0.00271 0.00350 -1.14975 D50 1.81933 0.00004 0.00000 -0.00402 -0.00335 1.81598 D51 -2.95493 0.00001 0.00000 0.00159 0.00174 -2.95318 D52 0.01766 0.00000 0.00000 -0.00514 -0.00511 0.01255 D53 0.59428 -0.00004 0.00000 -0.01447 -0.01489 0.57939 D54 -2.71632 -0.00005 0.00000 -0.02120 -0.02175 -2.73806 D55 -3.01609 0.00008 0.00000 0.10827 0.10756 -2.90852 D56 -0.99841 0.00004 0.00000 0.10357 0.10338 -0.89502 D57 1.16302 0.00011 0.00000 0.10241 0.10174 1.26476 D58 1.50537 0.00008 0.00000 0.12281 0.12294 1.62831 D59 -2.76014 0.00005 0.00000 0.11812 0.11875 -2.64138 D60 -0.59871 0.00011 0.00000 0.11696 0.11711 -0.48160 D61 -1.24330 0.00003 0.00000 0.10472 0.10452 -1.13878 D62 0.77438 -0.00001 0.00000 0.10003 0.10034 0.87472 D63 2.93581 0.00006 0.00000 0.09887 0.09869 3.03450 D64 0.00407 -0.00001 0.00000 0.01238 0.01214 0.01621 D65 -3.12559 -0.00002 0.00000 0.00372 0.00325 -3.12233 D66 -1.94806 -0.00003 0.00000 0.00957 0.01094 -1.93711 D67 1.20547 -0.00004 0.00000 0.00091 0.00206 1.20753 D68 2.68598 0.00000 0.00000 0.02520 0.02522 2.71120 D69 -0.44368 -0.00002 0.00000 0.01653 0.01634 -0.42735 D70 0.00880 -0.00004 0.00000 -0.03602 -0.03599 -0.02719 D71 -2.96459 -0.00003 0.00000 -0.02893 -0.02876 -2.99336 D72 2.97970 0.00000 0.00000 -0.03009 -0.03017 2.94954 D73 0.00632 0.00001 0.00000 -0.02300 -0.02294 -0.01663 D74 0.04716 -0.00007 0.00000 -0.15678 -0.15656 -0.10939 D75 2.14291 -0.00009 0.00000 -0.17231 -0.17240 1.97051 D76 -2.11125 -0.00005 0.00000 -0.16806 -0.16758 -2.27883 D77 -2.03922 -0.00008 0.00000 -0.16930 -0.16897 -2.20819 D78 0.05653 -0.00010 0.00000 -0.18482 -0.18481 -0.12829 D79 2.08555 -0.00006 0.00000 -0.18057 -0.17999 1.90556 D80 2.21169 -0.00012 0.00000 -0.16716 -0.16740 2.04428 D81 -1.97575 -0.00014 0.00000 -0.18269 -0.18325 -2.15900 D82 0.05327 -0.00009 0.00000 -0.17843 -0.17843 -0.12515 D83 0.01080 -0.00001 0.00000 -0.01096 -0.01136 -0.00056 D84 -3.12307 -0.00002 0.00000 -0.00914 -0.00973 -3.13280 D85 -0.00926 0.00001 0.00000 -0.00055 -0.00014 -0.00940 D86 3.12289 0.00002 0.00000 0.00630 0.00689 3.12978 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.327755 0.001800 NO RMS Displacement 0.075666 0.001200 NO Predicted change in Energy=-1.960206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728349 0.324345 0.179088 2 6 0 0.942884 -0.357945 -0.803524 3 6 0 -0.072639 1.556700 0.824828 4 6 0 -1.181800 -0.718130 -0.592539 5 6 0 0.853284 0.942346 -1.296409 6 1 0 1.025526 1.152905 -2.362795 7 6 0 0.345672 1.931501 -0.450611 8 1 0 0.127089 2.937810 -0.839160 9 1 0 -0.638459 2.264730 1.452331 10 1 0 1.163073 -1.193837 -1.487330 11 6 0 0.617962 0.454620 1.553750 12 1 0 1.416010 0.915873 2.200074 13 1 0 -0.105272 -0.045043 2.252269 14 6 0 1.259357 -0.575953 0.636087 15 1 0 2.379365 -0.516456 0.742877 16 1 0 0.964629 -1.611740 0.950014 17 6 0 -2.445782 1.228767 -0.762724 18 8 0 -2.335257 0.718845 -2.065944 19 6 0 -1.577929 -0.473376 -2.005574 20 8 0 -3.085408 2.260492 -0.645344 21 8 0 -1.397792 -1.056122 -3.063788 22 1 0 -0.956157 -1.728682 -0.243450 23 1 0 -2.043504 0.255910 1.223873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.926864 0.000000 3 C 2.162650 2.710846 0.000000 4 C 1.407437 2.165302 2.900694 0.000000 5 C 3.037078 1.393457 2.394663 2.719224 0.000000 6 H 3.838164 2.172746 3.395580 3.392177 1.100537 7 C 2.698339 2.392232 1.393630 3.061676 1.396951 8 H 3.362987 3.395408 2.171684 3.891005 2.172168 9 H 2.564001 3.803677 1.102370 3.657072 3.395522 10 H 3.666353 1.102175 3.799805 2.554482 2.166956 11 C 2.722470 2.514474 1.490918 3.036618 2.901148 12 H 3.784347 3.296674 2.125568 4.149370 3.541575 13 H 2.658742 3.245676 2.145748 3.115268 3.806163 14 C 3.153691 1.490021 2.521517 2.736601 2.490917 15 H 4.230616 2.116591 3.212011 3.808662 2.935253 16 H 3.405126 2.155776 3.336257 2.790191 3.403258 17 C 1.489865 3.741975 2.873964 2.327450 3.354205 18 O 2.358842 3.674152 3.765369 2.359297 3.287694 19 C 2.330608 2.795130 3.794507 1.487781 2.901376 20 O 2.503989 4.807117 3.425420 3.535351 4.204128 21 O 3.539943 3.327914 4.868697 2.503590 3.490680 22 H 2.233772 2.408103 3.565888 1.092699 3.393698 23 H 1.093427 3.661376 2.394912 2.233975 3.900564 6 7 8 9 10 6 H 0.000000 7 C 2.173675 0.000000 8 H 2.512875 1.100640 0.000000 9 H 4.308154 2.168120 2.507994 0.000000 10 H 2.508497 3.392738 4.308585 4.883525 0.000000 11 C 3.999130 2.504552 3.483275 2.205760 3.501818 12 H 4.585678 3.033686 3.871239 2.568926 4.255797 13 H 4.900265 3.378703 4.302132 2.501848 4.112545 14 C 3.469427 2.881503 3.975540 3.512469 2.213584 15 H 3.776883 3.398943 4.416734 4.164803 2.629075 16 H 4.315284 3.859975 4.959942 4.224835 2.480861 17 C 3.823083 2.895422 3.089715 3.040741 4.406575 18 O 3.401674 3.356668 3.534396 4.200851 4.028829 19 C 3.090368 3.449868 3.987957 4.509650 2.881100 20 O 4.590879 3.452314 3.288839 3.223014 5.539939 21 O 3.353156 4.335234 4.819308 5.656852 3.010351 22 H 4.089282 3.890323 4.827467 4.350166 2.514842 23 H 4.804970 3.364471 4.019972 2.462053 4.442356 11 12 13 14 15 11 C 0.000000 12 H 1.125775 0.000000 13 H 1.122791 1.800106 0.000000 14 C 1.521701 2.167058 2.180853 0.000000 15 H 2.168650 2.258991 2.945150 1.126660 0.000000 16 H 2.180486 2.855734 2.301107 1.121725 1.801118 17 C 3.918147 4.877449 4.023774 4.352211 5.347399 18 O 4.679050 5.684165 4.919688 4.679607 5.625220 19 C 4.283912 5.346135 4.525640 3.878026 4.818300 20 O 4.670347 5.492465 4.753195 5.344574 6.285089 21 O 5.259968 6.286055 5.563573 4.580401 5.389698 22 H 3.236446 4.311804 3.128459 2.647804 3.683481 23 H 2.689183 3.654690 2.214704 3.456353 4.515492 16 17 18 19 20 16 H 0.000000 17 C 4.757399 0.000000 18 O 5.041516 1.403788 0.000000 19 C 4.061524 2.279284 1.413712 0.000000 20 O 5.825989 1.219573 2.226546 3.405401 0.000000 21 O 4.690453 3.407917 2.241660 1.221417 4.438113 22 H 2.264388 3.351884 3.348700 2.251105 4.539685 23 H 3.551335 2.248298 3.335016 3.343344 2.932216 21 22 23 21 O 0.000000 22 H 2.932863 0.000000 23 H 4.530167 2.697029 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 -0.293197 -0.711375 -1.028451 2 6 0 1.272116 1.332548 0.363924 3 6 0 1.337752 -1.374078 0.227687 4 6 0 -0.264364 0.695754 -1.022531 5 6 0 0.824535 0.609232 1.467649 6 1 0 0.302714 1.112122 2.295892 7 6 0 0.874716 -0.785316 1.402916 8 1 0 0.405612 -1.396370 2.189021 9 1 0 1.226391 -2.459558 0.071007 10 1 0 1.082797 2.416471 0.300221 11 6 0 2.393277 -0.707278 -0.587226 12 1 0 3.390293 -1.115255 -0.260295 13 1 0 2.272440 -0.994047 -1.666031 14 6 0 2.408207 0.807665 -0.444753 15 1 0 3.358003 1.118401 0.075528 16 1 0 2.426589 1.292285 -1.456223 17 6 0 -1.487099 -1.122481 -0.237699 18 8 0 -2.158130 0.024721 0.214259 19 6 0 -1.449167 1.156457 -0.249559 20 8 0 -1.985390 -2.190751 0.075131 21 8 0 -1.912207 2.246680 0.048546 22 1 0 0.186698 1.334605 -1.785685 23 1 0 0.093623 -1.360616 -1.818666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583240 0.8571894 0.6508713 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6109928452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014137 -0.000397 0.003473 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512008774623E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9989 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 -0.000123139 -0.000334211 0.001204051 2 6 0.000296788 -0.000482015 -0.000728649 3 6 0.000273746 0.000448048 -0.000516778 4 6 0.000222338 -0.001047306 -0.000863975 5 6 0.000526564 -0.000875732 0.000222432 6 1 -0.000073753 0.000201485 0.000095064 7 6 -0.001095735 0.000111798 0.001001562 8 1 0.000047336 0.000005364 -0.000030065 9 1 -0.000073821 0.000404133 -0.000470223 10 1 0.000269538 -0.000014397 -0.000095124 11 6 -0.000255068 0.000506780 0.000732368 12 1 -0.000015979 0.000313206 -0.000107927 13 1 0.000403135 -0.000545477 0.000207132 14 6 0.000145823 0.000163873 -0.000377905 15 1 0.000001410 -0.000285515 0.000145935 16 1 -0.000528762 0.000134325 -0.000026379 17 6 0.000479306 -0.000255861 0.001954124 18 8 0.002421425 -0.004763616 -0.004230532 19 6 -0.000665816 0.001567380 -0.001748610 20 8 -0.001646561 0.002773494 0.001330086 21 8 -0.000951763 0.001755671 0.002222605 22 1 -0.000051676 -0.000036398 0.000058290 23 1 0.000394664 0.000254969 0.000022518 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763616 RMS 0.001133292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004048174 RMS 0.000605650 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 18 23 25 28 29 32 33 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08443 0.00123 0.00287 0.00704 0.01014 Eigenvalues --- 0.01046 0.01271 0.01458 0.01874 0.02235 Eigenvalues --- 0.02340 0.02648 0.02894 0.03086 0.03222 Eigenvalues --- 0.03484 0.03526 0.03727 0.03741 0.03846 Eigenvalues --- 0.04090 0.04260 0.04586 0.04785 0.05494 Eigenvalues --- 0.05590 0.06409 0.06641 0.06861 0.07317 Eigenvalues --- 0.08635 0.09615 0.10155 0.10291 0.10562 Eigenvalues --- 0.12158 0.13492 0.15715 0.17930 0.24042 Eigenvalues --- 0.29371 0.30234 0.31395 0.34044 0.35334 Eigenvalues --- 0.39047 0.39166 0.39886 0.40086 0.40126 Eigenvalues --- 0.40570 0.40615 0.40895 0.41135 0.42156 Eigenvalues --- 0.44868 0.46159 0.46607 0.59792 0.75656 Eigenvalues --- 0.84063 0.97137 0.97410 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.62202 0.57058 0.18400 -0.13518 0.12247 D69 D12 A23 D54 R9 1 0.12206 -0.11255 -0.11231 -0.10963 -0.10503 RFO step: Lambda0=1.400665310D-06 Lambda=-4.90418940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04353510 RMS(Int)= 0.00083033 Iteration 2 RMS(Cart)= 0.00113559 RMS(Int)= 0.00022067 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00022067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08682 -0.00011 0.00000 -0.00294 -0.00300 4.08382 R2 2.65967 0.00095 0.00000 0.00257 0.00227 2.66194 R3 2.81544 0.00050 0.00000 -0.00045 -0.00051 2.81493 R4 2.06628 -0.00011 0.00000 -0.00075 -0.00075 2.06553 R5 4.09183 0.00011 0.00000 -0.00367 -0.00372 4.08811 R6 2.63325 -0.00028 0.00000 -0.00056 -0.00049 2.63276 R7 2.08281 0.00012 0.00000 0.00021 0.00021 2.08302 R8 2.81573 0.00011 0.00000 0.00084 0.00086 2.81659 R9 2.63358 -0.00088 0.00000 -0.00121 -0.00109 2.63249 R10 2.08318 0.00003 0.00000 0.00001 0.00001 2.08319 R11 2.81743 0.00039 0.00000 -0.00023 -0.00027 2.81716 R12 2.81150 0.00041 0.00000 0.00218 0.00217 2.81366 R13 2.06490 0.00004 0.00000 0.00029 0.00029 2.06519 R14 2.07971 -0.00007 0.00000 0.00014 0.00014 2.07985 R15 2.63985 0.00082 0.00000 0.00022 0.00043 2.64029 R16 2.07991 0.00001 0.00000 0.00003 0.00003 2.07993 R17 2.12741 0.00006 0.00000 0.00037 0.00037 2.12778 R18 2.12177 0.00011 0.00000 -0.00043 -0.00043 2.12134 R19 2.87560 0.00068 0.00000 0.00238 0.00235 2.87795 R20 2.12908 0.00000 0.00000 -0.00083 -0.00083 2.12825 R21 2.11975 0.00001 0.00000 0.00100 0.00100 2.12075 R22 2.65277 0.00405 0.00000 0.00965 0.00973 2.66250 R23 2.30466 0.00334 0.00000 0.00185 0.00185 2.30651 R24 2.67153 -0.00303 0.00000 -0.00925 -0.00913 2.66240 R25 2.30814 -0.00290 0.00000 -0.00160 -0.00160 2.30654 A1 1.86343 0.00020 0.00000 0.01244 0.01164 1.87507 A2 1.78390 -0.00013 0.00000 -0.02902 -0.02868 1.75523 A3 1.54182 -0.00014 0.00000 0.00349 0.00382 1.54563 A4 1.86509 -0.00014 0.00000 0.00154 0.00167 1.86676 A5 2.20115 0.00019 0.00000 0.00085 0.00079 2.20194 A6 2.09812 -0.00002 0.00000 0.00314 0.00304 2.10116 A7 1.69773 -0.00011 0.00000 -0.00784 -0.00792 1.68981 A8 1.70149 0.00008 0.00000 0.00744 0.00765 1.70914 A9 1.66085 0.00004 0.00000 -0.00279 -0.00297 1.65788 A10 2.09566 0.00018 0.00000 -0.00096 -0.00083 2.09483 A11 2.08511 -0.00044 0.00000 0.00465 0.00437 2.08948 A12 2.03312 0.00025 0.00000 -0.00236 -0.00219 2.03094 A13 1.68080 -0.00008 0.00000 0.00468 0.00460 1.68541 A14 1.71429 0.00002 0.00000 -0.00092 -0.00071 1.71358 A15 1.65027 0.00003 0.00000 0.00440 0.00418 1.65445 A16 2.09704 -0.00016 0.00000 -0.00342 -0.00335 2.09369 A17 2.10274 -0.00005 0.00000 -0.00720 -0.00743 2.09531 A18 2.01997 0.00022 0.00000 0.00750 0.00767 2.02764 A19 1.88731 -0.00013 0.00000 -0.00632 -0.00712 1.88019 A20 1.87073 -0.00004 0.00000 -0.00280 -0.00280 1.86794 A21 2.20191 -0.00006 0.00000 -0.00052 -0.00049 2.20143 A22 1.71262 0.00006 0.00000 0.02414 0.02462 1.73724 A23 1.55314 0.00004 0.00000 -0.00536 -0.00513 1.54800 A24 2.10662 0.00013 0.00000 -0.00152 -0.00157 2.10505 A25 2.10738 0.00010 0.00000 -0.00025 -0.00010 2.10728 A26 2.06003 0.00023 0.00000 0.00336 0.00305 2.06307 A27 2.10374 -0.00034 0.00000 -0.00367 -0.00353 2.10021 A28 2.06321 0.00016 0.00000 0.00101 0.00074 2.06395 A29 2.10524 -0.00001 0.00000 0.00126 0.00139 2.10663 A30 2.10113 -0.00013 0.00000 -0.00133 -0.00123 2.09990 A31 1.88198 -0.00012 0.00000 -0.00534 -0.00501 1.87697 A32 1.91214 0.00049 0.00000 0.00761 0.00787 1.92001 A33 1.98343 -0.00019 0.00000 0.00020 -0.00076 1.98267 A34 1.85645 -0.00003 0.00000 0.00116 0.00103 1.85748 A35 1.90171 0.00022 0.00000 0.00212 0.00242 1.90413 A36 1.92334 -0.00036 0.00000 -0.00571 -0.00544 1.91790 A37 1.97581 0.00031 0.00000 0.00660 0.00568 1.98150 A38 1.87024 -0.00010 0.00000 0.00345 0.00365 1.87389 A39 1.92804 -0.00003 0.00000 -0.00537 -0.00502 1.92301 A40 1.90296 -0.00009 0.00000 0.00002 0.00033 1.90329 A41 1.92394 -0.00020 0.00000 -0.00508 -0.00488 1.91906 A42 1.85817 0.00011 0.00000 0.00037 0.00024 1.85840 A43 1.90544 -0.00084 0.00000 -0.00230 -0.00246 1.90299 A44 2.35358 -0.00075 0.00000 -0.00190 -0.00182 2.35176 A45 2.02410 0.00159 0.00000 0.00421 0.00429 2.02840 A46 1.88480 -0.00005 0.00000 -0.00060 -0.00059 1.88421 A47 1.89856 0.00107 0.00000 0.00436 0.00428 1.90284 A48 2.35336 0.00025 0.00000 -0.00115 -0.00111 2.35225 A49 2.03126 -0.00131 0.00000 -0.00323 -0.00320 2.02807 D1 1.07735 -0.00022 0.00000 -0.05457 -0.05468 1.02267 D2 -3.08050 -0.00040 0.00000 -0.05719 -0.05720 -3.13771 D3 -1.04112 -0.00016 0.00000 -0.04877 -0.04862 -1.08974 D4 -0.87800 -0.00009 0.00000 -0.04870 -0.04866 -0.92666 D5 1.24734 -0.00027 0.00000 -0.05132 -0.05118 1.19615 D6 -2.99647 -0.00003 0.00000 -0.04290 -0.04260 -3.03906 D7 -2.98260 -0.00003 0.00000 -0.05001 -0.05009 -3.03269 D8 -0.85727 -0.00020 0.00000 -0.05263 -0.05261 -0.90988 D9 1.18211 0.00003 0.00000 -0.04421 -0.04402 1.13809 D10 -0.08405 0.00018 0.00000 0.06250 0.06264 -0.02141 D11 -1.91474 0.00019 0.00000 0.03901 0.03897 -1.87578 D12 1.70482 0.00010 0.00000 0.04990 0.04975 1.75458 D13 1.81472 0.00007 0.00000 0.03570 0.03591 1.85063 D14 -0.01597 0.00007 0.00000 0.01222 0.01223 -0.00374 D15 -2.67959 -0.00002 0.00000 0.02310 0.02302 -2.65657 D16 -1.83824 0.00012 0.00000 0.04761 0.04790 -1.79034 D17 2.61425 0.00013 0.00000 0.02413 0.02422 2.63848 D18 -0.04937 0.00004 0.00000 0.03501 0.03501 -0.01436 D19 1.96487 0.00006 0.00000 -0.01059 -0.01113 1.95374 D20 -1.18859 0.00008 0.00000 -0.00876 -0.00921 -1.19780 D21 0.01076 -0.00006 0.00000 -0.01284 -0.01276 -0.00200 D22 3.14049 -0.00003 0.00000 -0.01102 -0.01084 3.12965 D23 -2.65569 -0.00019 0.00000 -0.02314 -0.02316 -2.67884 D24 0.47404 -0.00016 0.00000 -0.02131 -0.02124 0.45281 D25 -0.93258 0.00012 0.00000 -0.05313 -0.05296 -0.98554 D26 1.00737 0.00006 0.00000 -0.04813 -0.04806 0.95932 D27 3.11718 0.00020 0.00000 -0.04894 -0.04881 3.06837 D28 -3.05759 -0.00006 0.00000 -0.05203 -0.05199 -3.10958 D29 -1.11764 -0.00011 0.00000 -0.04703 -0.04709 -1.16473 D30 0.99216 0.00002 0.00000 -0.04784 -0.04784 0.94432 D31 1.17278 -0.00034 0.00000 -0.05034 -0.05047 1.12231 D32 3.11273 -0.00039 0.00000 -0.04535 -0.04556 3.06717 D33 -1.06065 -0.00026 0.00000 -0.04615 -0.04632 -1.10697 D34 -1.82585 -0.00002 0.00000 0.00322 0.00302 -1.82283 D35 1.15052 -0.00015 0.00000 -0.00098 -0.00125 1.14926 D36 -0.02738 0.00005 0.00000 0.00689 0.00693 -0.02045 D37 2.94899 -0.00008 0.00000 0.00269 0.00266 2.95164 D38 2.70937 0.00010 0.00000 0.01010 0.01026 2.71963 D39 -0.59745 -0.00003 0.00000 0.00590 0.00598 -0.59147 D40 -1.12446 0.00001 0.00000 -0.04976 -0.04947 -1.17393 D41 3.06008 0.00000 0.00000 -0.05612 -0.05586 3.00422 D42 1.04274 -0.00005 0.00000 -0.05569 -0.05556 0.98718 D43 0.64465 -0.00019 0.00000 -0.05961 -0.05960 0.58505 D44 -1.45399 -0.00020 0.00000 -0.06597 -0.06600 -1.51999 D45 2.81185 -0.00025 0.00000 -0.06554 -0.06570 2.74615 D46 -2.88765 -0.00015 0.00000 -0.05627 -0.05616 -2.94380 D47 1.29690 -0.00016 0.00000 -0.06263 -0.06255 1.23434 D48 -0.72045 -0.00021 0.00000 -0.06221 -0.06225 -0.78270 D49 -1.14975 -0.00007 0.00000 -0.00169 -0.00135 -1.15110 D50 1.81598 0.00005 0.00000 0.00418 0.00443 1.82041 D51 -2.95318 -0.00001 0.00000 -0.00266 -0.00252 -2.95570 D52 0.01255 0.00011 0.00000 0.00321 0.00326 0.01581 D53 0.57939 -0.00010 0.00000 0.00488 0.00481 0.58420 D54 -2.73806 0.00002 0.00000 0.01076 0.01059 -2.72747 D55 -2.90852 -0.00006 0.00000 -0.05199 -0.05223 -2.96076 D56 -0.89502 0.00010 0.00000 -0.04954 -0.04964 -0.94467 D57 1.26476 -0.00014 0.00000 -0.05105 -0.05129 1.21346 D58 1.62831 0.00003 0.00000 -0.05885 -0.05877 1.56953 D59 -2.64138 0.00018 0.00000 -0.05640 -0.05618 -2.69756 D60 -0.48160 -0.00005 0.00000 -0.05791 -0.05783 -0.53943 D61 -1.13878 0.00002 0.00000 -0.04946 -0.04949 -1.18827 D62 0.87472 0.00018 0.00000 -0.04700 -0.04690 0.82781 D63 3.03450 -0.00006 0.00000 -0.04851 -0.04855 2.98595 D64 0.01621 -0.00005 0.00000 -0.00778 -0.00789 0.00832 D65 -3.12233 0.00004 0.00000 -0.00120 -0.00140 -3.12373 D66 -1.93711 0.00008 0.00000 -0.00959 -0.00904 -1.94615 D67 1.20753 0.00017 0.00000 -0.00302 -0.00256 1.20497 D68 2.71120 -0.00003 0.00000 -0.01760 -0.01757 2.69363 D69 -0.42735 0.00007 0.00000 -0.01102 -0.01109 -0.43843 D70 -0.02719 0.00023 0.00000 0.02141 0.02142 -0.00577 D71 -2.99336 0.00010 0.00000 0.01528 0.01539 -2.97797 D72 2.94954 0.00014 0.00000 0.01755 0.01750 2.96703 D73 -0.01663 0.00001 0.00000 0.01143 0.01147 -0.00516 D74 -0.10939 0.00006 0.00000 0.07901 0.07910 -0.03030 D75 1.97051 0.00008 0.00000 0.08755 0.08757 2.05808 D76 -2.27883 0.00004 0.00000 0.08511 0.08528 -2.19355 D77 -2.20819 0.00018 0.00000 0.08418 0.08426 -2.12393 D78 -0.12829 0.00019 0.00000 0.09272 0.09273 -0.03555 D79 1.90556 0.00015 0.00000 0.09028 0.09044 1.99600 D80 2.04428 0.00030 0.00000 0.08477 0.08470 2.12899 D81 -2.15900 0.00031 0.00000 0.09331 0.09318 -2.06582 D82 -0.12515 0.00027 0.00000 0.09087 0.09088 -0.03427 D83 -0.00056 0.00002 0.00000 0.00794 0.00778 0.00722 D84 -3.13280 0.00001 0.00000 0.00654 0.00630 -3.12650 D85 -0.00940 0.00002 0.00000 -0.00033 -0.00016 -0.00956 D86 3.12978 -0.00005 0.00000 -0.00554 -0.00529 3.12449 Item Value Threshold Converged? Maximum Force 0.004048 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.170780 0.001800 NO RMS Displacement 0.043497 0.001200 NO Predicted change in Energy=-2.911488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715845 0.288592 0.180983 2 6 0 0.956870 -0.370325 -0.789801 3 6 0 -0.086122 1.562519 0.806527 4 6 0 -1.170758 -0.727068 -0.628697 5 6 0 0.869607 0.925163 -1.294873 6 1 0 1.061073 1.127937 -2.359563 7 6 0 0.336177 1.920259 -0.471864 8 1 0 0.107845 2.916235 -0.880931 9 1 0 -0.668209 2.275197 1.413565 10 1 0 1.201171 -1.209092 -1.461981 11 6 0 0.629025 0.490736 1.556367 12 1 0 1.450806 0.981743 2.149156 13 1 0 -0.062453 0.017916 2.303661 14 6 0 1.233777 -0.581265 0.659455 15 1 0 2.352260 -0.582775 0.791235 16 1 0 0.874256 -1.595299 0.978719 17 6 0 -2.455080 1.214310 -0.722053 18 8 0 -2.343615 0.749698 -2.047501 19 6 0 -1.577141 -0.432321 -2.030439 20 8 0 -3.109582 2.231804 -0.560555 21 8 0 -1.401596 -0.976364 -3.108857 22 1 0 -0.950138 -1.750989 -0.316869 23 1 0 -2.005823 0.190953 1.230315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.918903 0.000000 3 C 2.161062 2.715139 0.000000 4 C 1.408640 2.163335 2.911788 0.000000 5 C 3.044328 1.393199 2.394895 2.708644 0.000000 6 H 3.856183 2.172510 3.395445 3.379055 1.100610 7 C 2.701729 2.394394 1.393053 3.050212 1.397179 8 H 3.370165 3.395677 2.172023 3.869381 2.171634 9 H 2.561913 3.807163 1.102375 3.665649 3.394570 10 H 3.667611 1.102288 3.805927 2.559836 2.166312 11 C 2.725978 2.520598 1.490777 3.081683 2.894163 12 H 3.792340 3.272542 2.121816 4.184388 3.493184 13 H 2.704206 3.280130 2.151224 3.222121 3.826392 14 C 3.112211 1.490475 2.521819 2.731736 2.494261 15 H 4.204898 2.119416 3.247804 3.801143 2.970519 16 H 3.300614 2.152916 3.305116 2.742206 3.394403 17 C 1.489596 3.762587 2.840733 2.329624 3.386041 18 O 2.360689 3.705329 3.728595 2.359966 3.304850 19 C 2.330094 2.822098 3.775036 1.488927 2.893164 20 O 2.503688 4.833183 3.384991 3.538164 4.252115 21 O 3.538631 3.362687 4.848363 2.503324 3.473429 22 H 2.234738 2.401370 3.603870 1.092851 3.380792 23 H 1.093032 3.629525 2.397090 2.235178 3.896632 6 7 8 9 10 6 H 0.000000 7 C 2.171787 0.000000 8 H 2.508586 1.100654 0.000000 9 H 4.306172 2.165552 2.505575 0.000000 10 H 2.507386 3.394317 4.307122 4.889133 0.000000 11 C 3.990890 2.498603 3.477800 2.210771 3.511010 12 H 4.527893 2.998826 3.837608 2.589275 4.231122 13 H 4.923425 3.388414 4.309394 2.500905 4.157205 14 C 3.473567 2.888458 3.984095 3.513632 2.212627 15 H 3.810673 3.453287 4.480693 4.204585 2.606581 16 H 4.312197 3.840947 4.939597 4.189156 2.492598 17 C 3.879720 2.889995 3.080645 2.979808 4.448432 18 O 3.439818 3.321766 3.473388 4.136799 4.092090 19 C 3.082677 3.409483 3.920889 4.474145 2.940330 20 O 4.674325 3.460950 3.304985 3.139957 5.588822 21 O 3.324795 4.285325 4.732271 5.618078 3.088812 22 H 4.062731 3.893160 4.818763 4.391362 2.496611 23 H 4.813628 3.372370 4.043775 2.483317 4.415133 11 12 13 14 15 11 C 0.000000 12 H 1.125972 0.000000 13 H 1.122563 1.800774 0.000000 14 C 1.522945 2.170094 2.177761 0.000000 15 H 2.169653 2.259267 2.911889 1.126220 0.000000 16 H 2.178384 2.888509 2.288091 1.122253 1.801347 17 C 3.902110 4.853234 4.038683 4.329009 5.350708 18 O 4.678837 5.662456 4.967073 4.679402 5.646694 19 C 4.310960 5.351360 4.613178 3.893453 4.839905 20 O 4.635715 5.449984 4.731809 5.316629 6.291336 21 O 5.295292 6.294211 5.663677 4.615351 5.427437 22 H 3.320858 4.394729 3.283929 2.662884 3.674024 23 H 2.671817 3.663046 2.226814 3.378936 4.447959 16 17 18 19 20 16 H 0.000000 17 C 4.676645 0.000000 18 O 5.001172 1.408936 0.000000 19 C 4.051777 2.279044 1.408880 0.000000 20 O 5.734723 1.220552 2.234805 3.406830 0.000000 21 O 4.719201 3.406716 2.234540 1.220568 4.438851 22 H 2.243034 3.349929 3.345191 2.251298 4.537094 23 H 3.398361 2.249630 3.342212 3.347350 2.930968 21 22 23 21 O 0.000000 22 H 2.932415 0.000000 23 H 4.533887 2.698034 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 -0.280566 -0.706204 -1.026518 2 6 0 1.295421 1.352646 0.314151 3 6 0 1.311803 -1.362215 0.278933 4 6 0 -0.273909 0.702420 -1.025412 5 6 0 0.839515 0.676377 1.443669 6 1 0 0.334873 1.217992 2.258120 7 6 0 0.851461 -0.720647 1.426571 8 1 0 0.360388 -1.290309 2.230169 9 1 0 1.172190 -2.449500 0.162524 10 1 0 1.135368 2.439160 0.219752 11 6 0 2.400212 -0.748206 -0.533948 12 1 0 3.380392 -1.129922 -0.132262 13 1 0 2.332845 -1.103259 -1.596749 14 6 0 2.405007 0.774250 -0.495660 15 1 0 3.372764 1.127473 -0.040630 16 1 0 2.376203 1.183721 -1.540148 17 6 0 -1.471604 -1.135653 -0.241726 18 8 0 -2.155662 0.007221 0.217626 19 6 0 -1.462797 1.143372 -0.245021 20 8 0 -1.957272 -2.213339 0.062360 21 8 0 -1.941598 2.225478 0.054280 22 1 0 0.153981 1.345415 -1.798581 23 1 0 0.129992 -1.352500 -1.806558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581653 0.8579938 0.6508160 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6212401725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009547 0.000414 -0.001498 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514870518562E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 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 -0.000065303 -0.000120338 -0.000008354 2 6 -0.000114727 0.000133182 0.000118101 3 6 0.000040524 -0.000174848 -0.000019013 4 6 0.000159552 0.000072066 0.000002617 5 6 -0.000022142 -0.000063790 -0.000077373 6 1 0.000015564 0.000021484 -0.000003311 7 6 0.000080170 0.000055011 -0.000056192 8 1 -0.000000001 0.000011728 -0.000000716 9 1 -0.000063055 -0.000011451 -0.000040792 10 1 0.000065508 0.000009341 0.000023011 11 6 -0.000131138 0.000025564 0.000010353 12 1 0.000034654 0.000034486 -0.000071015 13 1 0.000026623 0.000058106 0.000090152 14 6 -0.000011410 0.000044467 -0.000030748 15 1 0.000006421 -0.000109845 0.000030933 16 1 -0.000083397 0.000003228 -0.000064942 17 6 0.000021323 0.000073633 0.000037825 18 8 -0.000043627 0.000136945 0.000137253 19 6 0.000025500 -0.000050453 0.000020964 20 8 -0.000024927 -0.000041506 -0.000007379 21 8 0.000046377 -0.000092598 -0.000087093 22 1 -0.000051255 -0.000004379 -0.000026070 23 1 0.000088766 -0.000010033 0.000021791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174848 RMS 0.000066965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131916 RMS 0.000037033 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 21 22 23 25 26 28 29 31 32 33 34 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08529 0.00117 0.00421 0.00731 0.01022 Eigenvalues --- 0.01050 0.01248 0.01466 0.01839 0.02233 Eigenvalues --- 0.02311 0.02657 0.02890 0.03093 0.03211 Eigenvalues --- 0.03502 0.03552 0.03731 0.03743 0.03856 Eigenvalues --- 0.04098 0.04265 0.04611 0.04800 0.05512 Eigenvalues --- 0.05627 0.06391 0.06642 0.06821 0.07322 Eigenvalues --- 0.08664 0.09610 0.10182 0.10343 0.10633 Eigenvalues --- 0.12191 0.13527 0.15725 0.18126 0.24126 Eigenvalues --- 0.29419 0.30257 0.31470 0.34210 0.35475 Eigenvalues --- 0.39064 0.39297 0.39889 0.40090 0.40132 Eigenvalues --- 0.40576 0.40624 0.40898 0.41146 0.42175 Eigenvalues --- 0.44900 0.46189 0.46708 0.59991 0.75851 Eigenvalues --- 0.84171 0.97171 0.97488 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D69 1 0.62073 0.56993 0.18405 -0.13703 0.12470 D68 D12 A23 D54 R9 1 0.12429 -0.11529 -0.11044 -0.10716 -0.10664 RFO step: Lambda0=8.183701053D-08 Lambda=-3.78706843D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01656141 RMS(Int)= 0.00013106 Iteration 2 RMS(Cart)= 0.00017454 RMS(Int)= 0.00003283 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08382 -0.00007 0.00000 0.00329 0.00329 4.08710 R2 2.66194 -0.00004 0.00000 -0.00051 -0.00055 2.66139 R3 2.81493 -0.00003 0.00000 -0.00077 -0.00077 2.81416 R4 2.06553 0.00000 0.00000 -0.00023 -0.00023 2.06530 R5 4.08811 -0.00009 0.00000 -0.00054 -0.00055 4.08757 R6 2.63276 -0.00001 0.00000 -0.00023 -0.00022 2.63255 R7 2.08302 -0.00001 0.00000 0.00020 0.00020 2.08322 R8 2.81659 -0.00007 0.00000 -0.00011 -0.00011 2.81648 R9 2.63249 0.00008 0.00000 0.00031 0.00032 2.63281 R10 2.08319 0.00000 0.00000 -0.00007 -0.00007 2.08312 R11 2.81716 -0.00011 0.00000 -0.00063 -0.00063 2.81653 R12 2.81366 -0.00001 0.00000 0.00005 0.00004 2.81371 R13 2.06519 -0.00001 0.00000 0.00015 0.00015 2.06534 R14 2.07985 0.00001 0.00000 0.00004 0.00004 2.07989 R15 2.64029 -0.00001 0.00000 0.00017 0.00020 2.64048 R16 2.07993 0.00001 0.00000 -0.00003 -0.00003 2.07990 R17 2.12778 0.00000 0.00000 0.00034 0.00034 2.12812 R18 2.12134 0.00002 0.00000 -0.00026 -0.00026 2.12107 R19 2.87795 -0.00001 0.00000 -0.00016 -0.00016 2.87779 R20 2.12825 0.00001 0.00000 -0.00015 -0.00015 2.12810 R21 2.12075 0.00001 0.00000 0.00033 0.00033 2.12108 R22 2.66250 -0.00007 0.00000 -0.00040 -0.00039 2.66211 R23 2.30651 -0.00002 0.00000 -0.00015 -0.00015 2.30636 R24 2.66240 0.00013 0.00000 0.00065 0.00066 2.66306 R25 2.30654 0.00012 0.00000 0.00020 0.00020 2.30674 A1 1.87507 -0.00002 0.00000 0.00275 0.00264 1.87771 A2 1.75523 -0.00003 0.00000 -0.01043 -0.01036 1.74486 A3 1.54563 0.00001 0.00000 0.00093 0.00097 1.54660 A4 1.86676 0.00004 0.00000 0.00071 0.00072 1.86748 A5 2.20194 0.00000 0.00000 -0.00014 -0.00015 2.20179 A6 2.10116 -0.00002 0.00000 0.00245 0.00244 2.10360 A7 1.68981 0.00007 0.00000 -0.00059 -0.00059 1.68922 A8 1.70914 0.00001 0.00000 0.00103 0.00105 1.71020 A9 1.65788 -0.00008 0.00000 -0.00223 -0.00227 1.65560 A10 2.09483 -0.00003 0.00000 -0.00122 -0.00122 2.09361 A11 2.08948 0.00006 0.00000 0.00420 0.00417 2.09365 A12 2.03094 -0.00003 0.00000 -0.00226 -0.00222 2.02871 A13 1.68541 0.00006 0.00000 0.00397 0.00398 1.68938 A14 1.71358 -0.00001 0.00000 -0.00304 -0.00301 1.71056 A15 1.65445 -0.00006 0.00000 0.00157 0.00154 1.65599 A16 2.09369 -0.00002 0.00000 0.00090 0.00091 2.09460 A17 2.09531 0.00005 0.00000 -0.00282 -0.00287 2.09244 A18 2.02764 -0.00003 0.00000 0.00089 0.00092 2.02856 A19 1.88019 0.00000 0.00000 -0.00312 -0.00322 1.87697 A20 1.86794 0.00002 0.00000 -0.00023 -0.00021 1.86773 A21 2.20143 -0.00001 0.00000 0.00076 0.00075 2.20217 A22 1.73724 0.00000 0.00000 0.00839 0.00843 1.74568 A23 1.54800 0.00001 0.00000 -0.00172 -0.00167 1.54633 A24 2.10505 -0.00001 0.00000 -0.00197 -0.00197 2.10308 A25 2.10728 0.00003 0.00000 0.00018 0.00020 2.10748 A26 2.06307 -0.00004 0.00000 -0.00039 -0.00043 2.06265 A27 2.10021 0.00000 0.00000 0.00025 0.00026 2.10047 A28 2.06395 -0.00003 0.00000 -0.00078 -0.00082 2.06313 A29 2.10663 0.00002 0.00000 0.00037 0.00039 2.10702 A30 2.09990 0.00002 0.00000 0.00032 0.00034 2.10024 A31 1.87697 0.00001 0.00000 -0.00169 -0.00165 1.87532 A32 1.92001 -0.00003 0.00000 0.00107 0.00112 1.92113 A33 1.98267 -0.00002 0.00000 -0.00043 -0.00058 1.98209 A34 1.85748 -0.00001 0.00000 0.00012 0.00010 1.85758 A35 1.90413 -0.00001 0.00000 -0.00091 -0.00086 1.90327 A36 1.91790 0.00006 0.00000 0.00176 0.00180 1.91970 A37 1.98150 0.00000 0.00000 0.00012 -0.00004 1.98145 A38 1.87389 0.00000 0.00000 0.00152 0.00157 1.87546 A39 1.92301 -0.00003 0.00000 -0.00142 -0.00137 1.92164 A40 1.90329 0.00001 0.00000 0.00052 0.00057 1.90385 A41 1.91906 0.00003 0.00000 0.00020 0.00024 1.91930 A42 1.85840 -0.00001 0.00000 -0.00095 -0.00097 1.85743 A43 1.90299 -0.00002 0.00000 -0.00033 -0.00035 1.90264 A44 2.35176 0.00002 0.00000 0.00044 0.00045 2.35221 A45 2.02840 0.00000 0.00000 -0.00012 -0.00011 2.02829 A46 1.88421 0.00003 0.00000 0.00024 0.00024 1.88445 A47 1.90284 -0.00007 0.00000 -0.00039 -0.00041 1.90243 A48 2.35225 -0.00003 0.00000 -0.00008 -0.00007 2.35218 A49 2.02807 0.00009 0.00000 0.00047 0.00048 2.02854 D1 1.02267 -0.00002 0.00000 -0.01949 -0.01950 1.00317 D2 -3.13771 -0.00003 0.00000 -0.01828 -0.01828 3.12720 D3 -1.08974 -0.00007 0.00000 -0.01756 -0.01753 -1.10727 D4 -0.92666 -0.00004 0.00000 -0.01687 -0.01687 -0.94353 D5 1.19615 -0.00005 0.00000 -0.01566 -0.01565 1.18050 D6 -3.03906 -0.00009 0.00000 -0.01494 -0.01490 -3.05397 D7 -3.03269 -0.00002 0.00000 -0.01871 -0.01873 -3.05142 D8 -0.90988 -0.00003 0.00000 -0.01751 -0.01751 -0.92739 D9 1.13809 -0.00007 0.00000 -0.01679 -0.01676 1.12133 D10 -0.02141 0.00002 0.00000 0.02239 0.02238 0.00097 D11 -1.87578 0.00002 0.00000 0.01431 0.01428 -1.86149 D12 1.75458 0.00003 0.00000 0.01794 0.01790 1.77247 D13 1.85063 -0.00001 0.00000 0.01207 0.01209 1.86272 D14 -0.00374 -0.00001 0.00000 0.00400 0.00400 0.00026 D15 -2.65657 0.00000 0.00000 0.00762 0.00761 -2.64897 D16 -1.79034 0.00002 0.00000 0.01901 0.01903 -1.77131 D17 2.63848 0.00002 0.00000 0.01093 0.01094 2.64941 D18 -0.01436 0.00003 0.00000 0.01455 0.01455 0.00019 D19 1.95374 -0.00001 0.00000 -0.00490 -0.00497 1.94877 D20 -1.19780 -0.00002 0.00000 -0.00555 -0.00561 -1.20340 D21 -0.00200 0.00001 0.00000 -0.00392 -0.00391 -0.00591 D22 3.12965 0.00000 0.00000 -0.00457 -0.00455 3.12511 D23 -2.67884 -0.00002 0.00000 -0.00952 -0.00953 -2.68837 D24 0.45281 -0.00004 0.00000 -0.01017 -0.01017 0.44264 D25 -0.98554 -0.00004 0.00000 -0.01971 -0.01970 -1.00524 D26 0.95932 -0.00003 0.00000 -0.01748 -0.01748 0.94184 D27 3.06837 -0.00004 0.00000 -0.01917 -0.01917 3.04920 D28 -3.10958 -0.00003 0.00000 -0.01853 -0.01854 -3.12812 D29 -1.16473 -0.00001 0.00000 -0.01630 -0.01632 -1.18104 D30 0.94432 -0.00002 0.00000 -0.01800 -0.01800 0.92632 D31 1.12231 0.00002 0.00000 -0.01594 -0.01598 1.10633 D32 3.06717 0.00003 0.00000 -0.01371 -0.01376 3.05341 D33 -1.10697 0.00002 0.00000 -0.01541 -0.01544 -1.12241 D34 -1.82283 -0.00003 0.00000 0.00062 0.00059 -1.82225 D35 1.14926 -0.00002 0.00000 0.00088 0.00084 1.15010 D36 -0.02045 0.00002 0.00000 0.00115 0.00115 -0.01930 D37 2.95164 0.00002 0.00000 0.00141 0.00140 2.95304 D38 2.71963 0.00001 0.00000 0.00267 0.00270 2.72233 D39 -0.59147 0.00002 0.00000 0.00293 0.00295 -0.58852 D40 -1.17393 -0.00006 0.00000 -0.02206 -0.02202 -1.19595 D41 3.00422 -0.00007 0.00000 -0.02383 -0.02379 2.98042 D42 0.98718 -0.00005 0.00000 -0.02281 -0.02279 0.96438 D43 0.58505 -0.00001 0.00000 -0.02326 -0.02326 0.56179 D44 -1.51999 -0.00003 0.00000 -0.02503 -0.02503 -1.54503 D45 2.74615 0.00000 0.00000 -0.02400 -0.02403 2.72212 D46 -2.94380 -0.00002 0.00000 -0.02162 -0.02161 -2.96541 D47 1.23434 -0.00004 0.00000 -0.02340 -0.02338 1.21096 D48 -0.78270 -0.00001 0.00000 -0.02237 -0.02238 -0.80508 D49 -1.15110 0.00002 0.00000 0.00148 0.00152 -1.14958 D50 1.82041 0.00002 0.00000 0.00093 0.00096 1.82137 D51 -2.95570 0.00000 0.00000 0.00239 0.00238 -2.95332 D52 0.01581 0.00000 0.00000 0.00183 0.00182 0.01764 D53 0.58420 0.00000 0.00000 0.00514 0.00512 0.58932 D54 -2.72747 0.00000 0.00000 0.00459 0.00456 -2.72291 D55 -2.96076 0.00001 0.00000 -0.02301 -0.02305 -2.98380 D56 -0.94467 -0.00001 0.00000 -0.02324 -0.02325 -0.96792 D57 1.21346 0.00003 0.00000 -0.02042 -0.02046 1.19301 D58 1.56953 -0.00003 0.00000 -0.02808 -0.02808 1.54146 D59 -2.69756 -0.00005 0.00000 -0.02830 -0.02828 -2.72585 D60 -0.53943 -0.00001 0.00000 -0.02548 -0.02548 -0.56491 D61 -1.18827 -0.00004 0.00000 -0.02546 -0.02548 -1.21375 D62 0.82781 -0.00006 0.00000 -0.02569 -0.02569 0.80213 D63 2.98595 -0.00002 0.00000 -0.02287 -0.02289 2.96306 D64 0.00832 0.00001 0.00000 -0.00284 -0.00285 0.00547 D65 -3.12373 0.00001 0.00000 -0.00227 -0.00230 -3.12603 D66 -1.94615 0.00000 0.00000 -0.00272 -0.00265 -1.94880 D67 1.20497 0.00000 0.00000 -0.00215 -0.00209 1.20288 D68 2.69363 0.00000 0.00000 -0.00534 -0.00534 2.68829 D69 -0.43843 -0.00001 0.00000 -0.00477 -0.00478 -0.44322 D70 -0.00577 0.00000 0.00000 0.00574 0.00574 -0.00003 D71 -2.97797 0.00000 0.00000 0.00629 0.00629 -2.97167 D72 2.96703 0.00001 0.00000 0.00599 0.00599 2.97302 D73 -0.00516 0.00001 0.00000 0.00654 0.00654 0.00137 D74 -0.03030 0.00003 0.00000 0.03250 0.03249 0.00219 D75 2.05808 0.00004 0.00000 0.03486 0.03485 2.09293 D76 -2.19355 0.00005 0.00000 0.03413 0.03414 -2.15941 D77 -2.12393 0.00004 0.00000 0.03556 0.03556 -2.08837 D78 -0.03555 0.00004 0.00000 0.03793 0.03793 0.00237 D79 1.99600 0.00006 0.00000 0.03719 0.03721 2.03322 D80 2.12899 0.00002 0.00000 0.03494 0.03492 2.16391 D81 -2.06582 0.00003 0.00000 0.03731 0.03728 -2.02854 D82 -0.03427 0.00004 0.00000 0.03657 0.03657 0.00230 D83 0.00722 0.00000 0.00000 0.00213 0.00211 0.00933 D84 -3.12650 0.00001 0.00000 0.00264 0.00261 -3.12389 D85 -0.00956 -0.00001 0.00000 0.00037 0.00039 -0.00917 D86 3.12449 0.00000 0.00000 -0.00009 -0.00005 3.12443 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.069344 0.001800 NO RMS Displacement 0.016561 0.001200 NO Predicted change in Energy=-1.949377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712484 0.274539 0.181363 2 6 0 0.961079 -0.372463 -0.784060 3 6 0 -0.090213 1.564502 0.799377 4 6 0 -1.167389 -0.730243 -0.641274 5 6 0 0.876679 0.920942 -1.294611 6 1 0 1.076881 1.120208 -2.358380 7 6 0 0.335376 1.918210 -0.479229 8 1 0 0.103596 2.910795 -0.894507 9 1 0 -0.680031 2.275703 1.400590 10 1 0 1.213146 -1.212515 -1.451927 11 6 0 0.633720 0.504092 1.556265 12 1 0 1.466680 1.004454 2.125505 13 1 0 -0.045542 0.046881 2.323985 14 6 0 1.222317 -0.583846 0.667979 15 1 0 2.339158 -0.610816 0.809863 16 1 0 0.837561 -1.588897 0.986851 17 6 0 -2.459381 1.207229 -0.707410 18 8 0 -2.348223 0.760368 -2.038755 19 6 0 -1.576726 -0.418922 -2.038591 20 8 0 -3.120111 2.218192 -0.531484 21 8 0 -1.400617 -0.948494 -3.124217 22 1 0 -0.947394 -1.758646 -0.343812 23 1 0 -1.991578 0.166286 1.232477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915235 0.000000 3 C 2.162802 2.713729 0.000000 4 C 1.408349 2.163046 2.915757 0.000000 5 C 3.049607 1.393084 2.394543 2.707669 0.000000 6 H 3.866007 2.172547 3.395724 3.377776 1.100633 7 C 2.707724 2.394078 1.393223 3.049404 1.397283 8 H 3.377201 3.395182 2.172397 3.864801 2.171924 9 H 2.560689 3.805091 1.102337 3.666392 3.394529 10 H 3.665826 1.102393 3.805120 2.560604 2.165548 11 C 2.729052 2.520443 1.490445 3.097862 2.891416 12 H 3.797308 3.258390 2.120421 4.195540 3.471639 13 H 2.724216 3.293794 2.151650 3.264234 3.835194 14 C 3.096236 1.490418 2.520992 2.728785 2.497121 15 H 4.194601 2.120496 3.260976 3.796832 2.985623 16 H 3.259438 2.151998 3.292391 2.721746 3.392034 17 C 1.489189 3.768402 2.830373 2.329681 3.399421 18 O 2.359897 3.716052 3.714867 2.359924 3.313536 19 C 2.329703 2.831336 3.767992 1.488950 2.892739 20 O 2.503467 4.840599 3.373246 3.538141 4.270778 21 O 3.538352 3.374278 4.840135 2.503405 3.468188 22 H 2.234953 2.399498 3.617313 1.092929 3.378084 23 H 1.092910 3.615917 2.399537 2.234724 3.896483 6 7 8 9 10 6 H 0.000000 7 C 2.172060 0.000000 8 H 2.509266 1.100638 0.000000 9 H 4.307176 2.166234 2.506967 0.000000 10 H 2.506356 3.393827 4.306217 4.887600 0.000000 11 C 3.987535 2.496392 3.475562 2.211059 3.511650 12 H 4.502285 2.983193 3.822644 2.598065 4.216308 13 H 4.933195 3.391899 4.310793 2.494570 4.174672 14 C 3.476176 2.891891 3.988159 3.511789 2.211179 15 H 3.824598 3.474604 4.506036 4.218584 2.597237 16 H 4.311275 3.834237 4.932083 4.172457 2.496070 17 C 3.903643 2.892790 3.083179 2.958275 4.460597 18 O 3.458754 3.312767 3.456162 4.111958 4.113390 19 C 3.084286 3.398519 3.901209 4.460161 2.959282 20 O 4.707214 3.468878 3.317193 3.112910 5.603042 21 O 3.317232 4.269383 4.704081 5.602550 3.114164 22 H 4.055117 3.896550 4.817834 4.403452 2.488797 23 H 4.818679 3.378446 4.055385 2.489590 4.401974 11 12 13 14 15 11 C 0.000000 12 H 1.126152 0.000000 13 H 1.122423 1.800876 0.000000 14 C 1.522861 2.169514 2.178908 0.000000 15 H 2.169943 2.258591 2.900332 1.126141 0.000000 16 H 2.178620 2.901344 2.289884 1.122428 1.800767 17 C 3.896909 4.845666 4.045044 4.319091 5.351017 18 O 4.677801 5.652798 4.984466 4.677828 5.653875 19 C 4.319840 5.350516 4.646888 3.897097 4.846098 20 O 4.624725 5.437959 4.724539 5.305356 6.293339 21 O 5.306170 6.292455 5.701746 4.625311 5.438468 22 H 3.351149 4.422670 3.345207 2.666744 3.667412 23 H 2.666673 3.668729 2.234436 3.348205 4.420155 16 17 18 19 20 16 H 0.000000 17 C 4.643131 0.000000 18 O 4.982224 1.408730 0.000000 19 C 4.043628 2.279362 1.409231 0.000000 20 O 5.697581 1.220475 2.234486 3.407019 0.000000 21 O 4.724451 3.407210 2.235262 1.220674 4.439238 22 H 2.232834 3.348838 3.343737 2.250154 4.535543 23 H 3.338417 2.250681 3.343813 3.348799 2.931802 21 22 23 21 O 0.000000 22 H 2.931281 0.000000 23 H 4.535720 2.698216 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 -0.277886 -0.704073 -1.026736 2 6 0 1.303830 1.356840 0.295916 3 6 0 1.302886 -1.356888 0.297161 4 6 0 -0.278348 0.704276 -1.026825 5 6 0 0.846811 0.699540 1.435993 6 1 0 0.350751 1.256113 2.245648 7 6 0 0.846379 -0.697743 1.436546 8 1 0 0.348793 -1.253152 2.246073 9 1 0 1.152588 -2.443811 0.191535 10 1 0 1.153663 2.443788 0.189783 11 6 0 2.402088 -0.761946 -0.514766 12 1 0 3.376122 -1.128690 -0.084677 13 1 0 2.355001 -1.147175 -1.567959 14 6 0 2.401778 0.760913 -0.516935 15 1 0 3.376471 1.129894 -0.090297 16 1 0 2.352102 1.142705 -1.571265 17 6 0 -1.466939 -1.139776 -0.243156 18 8 0 -2.154612 -0.000480 0.219047 19 6 0 -1.467206 1.139586 -0.243181 20 8 0 -1.949365 -2.219677 0.057907 21 8 0 -1.949639 2.219560 0.058412 22 1 0 0.140968 1.349472 -1.802962 23 1 0 0.142113 -1.348744 -1.802914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577169 0.8579644 0.6509326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6107497018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003378 -0.000154 -0.000374 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515037592177E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 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 0.000039740 -0.000015777 0.000066797 2 6 0.000159517 -0.000092100 -0.000264330 3 6 0.000180838 0.000136123 -0.000151276 4 6 0.000097422 -0.000076297 0.000149632 5 6 -0.000018042 -0.000106888 0.000171877 6 1 -0.000030397 -0.000011716 0.000021783 7 6 -0.000243978 0.000004130 0.000160177 8 1 0.000029042 -0.000001987 0.000002552 9 1 -0.000018835 0.000047983 -0.000061527 10 1 0.000005799 -0.000001010 -0.000013350 11 6 -0.000000596 -0.000011525 0.000134872 12 1 -0.000017336 0.000023172 0.000025845 13 1 0.000009370 -0.000063982 -0.000040158 14 6 -0.000057356 0.000010898 -0.000002096 15 1 -0.000003983 0.000009709 -0.000000783 16 1 -0.000035130 0.000017618 -0.000011442 17 6 0.000055375 -0.000143222 0.000049445 18 8 0.000101048 -0.000210470 -0.000281166 19 6 -0.000087175 0.000094454 -0.000320561 20 8 -0.000113299 0.000216019 0.000076900 21 8 -0.000071777 0.000156969 0.000239298 22 1 0.000009276 0.000010921 0.000038351 23 1 0.000010478 0.000006980 0.000009160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320561 RMS 0.000109115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291278 RMS 0.000053181 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 18 21 22 26 28 29 31 32 33 34 35 36 38 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08271 0.00127 0.00340 0.00757 0.01003 Eigenvalues --- 0.01052 0.01079 0.01445 0.01857 0.02228 Eigenvalues --- 0.02314 0.02599 0.02894 0.03106 0.03195 Eigenvalues --- 0.03525 0.03563 0.03738 0.03749 0.03872 Eigenvalues --- 0.04118 0.04271 0.04684 0.04785 0.05530 Eigenvalues --- 0.05719 0.06427 0.06643 0.06995 0.07413 Eigenvalues --- 0.08661 0.09640 0.10323 0.10369 0.10691 Eigenvalues --- 0.12243 0.13622 0.15752 0.18208 0.24188 Eigenvalues --- 0.29539 0.30411 0.31699 0.34326 0.35645 Eigenvalues --- 0.39095 0.39422 0.39890 0.40096 0.40155 Eigenvalues --- 0.40599 0.40631 0.40926 0.41147 0.42239 Eigenvalues --- 0.44919 0.46203 0.46765 0.60280 0.75936 Eigenvalues --- 0.84198 0.97271 0.97708 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.61262 0.56770 0.18147 -0.13588 0.12088 D69 D12 R9 D38 D53 1 0.12057 -0.11672 -0.11285 0.10986 -0.10887 RFO step: Lambda0=5.512162145D-08 Lambda=-2.13231527D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104744 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08710 -0.00001 0.00000 -0.00082 -0.00082 4.08628 R2 2.66139 0.00002 0.00000 0.00026 0.00026 2.66165 R3 2.81416 0.00008 0.00000 0.00006 0.00006 2.81422 R4 2.06530 0.00001 0.00000 0.00005 0.00005 2.06535 R5 4.08757 -0.00003 0.00000 -0.00123 -0.00123 4.08634 R6 2.63255 -0.00010 0.00000 -0.00007 -0.00007 2.63248 R7 2.08322 0.00001 0.00000 -0.00005 -0.00005 2.08317 R8 2.81648 0.00002 0.00000 0.00020 0.00020 2.81668 R9 2.63281 -0.00021 0.00000 -0.00033 -0.00033 2.63247 R10 2.08312 0.00001 0.00000 0.00006 0.00006 2.08317 R11 2.81653 0.00009 0.00000 0.00015 0.00015 2.81668 R12 2.81371 0.00020 0.00000 0.00052 0.00052 2.81423 R13 2.06534 0.00000 0.00000 0.00001 0.00001 2.06534 R14 2.07989 -0.00003 0.00000 0.00001 0.00001 2.07990 R15 2.64048 0.00009 0.00000 -0.00005 -0.00005 2.64043 R16 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07990 R17 2.12812 0.00001 0.00000 -0.00007 -0.00007 2.12805 R18 2.12107 -0.00001 0.00000 0.00002 0.00002 2.12109 R19 2.87779 0.00006 0.00000 0.00019 0.00019 2.87798 R20 2.12810 0.00000 0.00000 -0.00005 -0.00005 2.12805 R21 2.12108 -0.00001 0.00000 0.00001 0.00001 2.12109 R22 2.66211 0.00020 0.00000 0.00045 0.00045 2.66256 R23 2.30636 0.00025 0.00000 0.00018 0.00018 2.30654 R24 2.66306 -0.00018 0.00000 -0.00049 -0.00049 2.66257 R25 2.30674 -0.00029 0.00000 -0.00020 -0.00020 2.30654 A1 1.87771 0.00002 0.00000 -0.00014 -0.00014 1.87757 A2 1.74486 0.00000 0.00000 0.00084 0.00084 1.74571 A3 1.54660 -0.00001 0.00000 0.00017 0.00017 1.54677 A4 1.86748 -0.00002 0.00000 0.00002 0.00002 1.86750 A5 2.20179 0.00002 0.00000 -0.00011 -0.00011 2.20168 A6 2.10360 0.00000 0.00000 -0.00033 -0.00033 2.10327 A7 1.68922 -0.00004 0.00000 -0.00062 -0.00062 1.68860 A8 1.71020 0.00002 0.00000 0.00090 0.00090 1.71110 A9 1.65560 -0.00002 0.00000 -0.00031 -0.00031 1.65529 A10 2.09361 0.00005 0.00000 0.00032 0.00032 2.09393 A11 2.09365 -0.00007 0.00000 -0.00065 -0.00065 2.09299 A12 2.02871 0.00004 0.00000 0.00035 0.00035 2.02906 A13 1.68938 -0.00002 0.00000 -0.00073 -0.00073 1.68865 A14 1.71056 0.00001 0.00000 0.00061 0.00061 1.71117 A15 1.65599 -0.00003 0.00000 -0.00079 -0.00079 1.65520 A16 2.09460 -0.00003 0.00000 -0.00072 -0.00072 2.09388 A17 2.09244 0.00002 0.00000 0.00058 0.00058 2.09302 A18 2.02856 0.00003 0.00000 0.00051 0.00051 2.02907 A19 1.87697 0.00001 0.00000 0.00061 0.00061 1.87757 A20 1.86773 -0.00004 0.00000 -0.00026 -0.00026 1.86747 A21 2.20217 0.00001 0.00000 -0.00046 -0.00046 2.20171 A22 1.74568 0.00001 0.00000 0.00016 0.00016 1.74584 A23 1.54633 -0.00001 0.00000 0.00023 0.00023 1.54656 A24 2.10308 0.00003 0.00000 0.00023 0.00023 2.10331 A25 2.10748 -0.00004 0.00000 -0.00032 -0.00032 2.10716 A26 2.06265 0.00008 0.00000 0.00061 0.00061 2.06326 A27 2.10047 -0.00004 0.00000 -0.00035 -0.00035 2.10012 A28 2.06313 0.00000 0.00000 0.00012 0.00012 2.06325 A29 2.10702 0.00001 0.00000 0.00016 0.00016 2.10718 A30 2.10024 -0.00001 0.00000 -0.00014 -0.00014 2.10011 A31 1.87532 -0.00001 0.00000 0.00014 0.00014 1.87546 A32 1.92113 0.00005 0.00000 0.00013 0.00014 1.92127 A33 1.98209 -0.00004 0.00000 -0.00008 -0.00008 1.98201 A34 1.85758 0.00000 0.00000 0.00015 0.00015 1.85773 A35 1.90327 0.00003 0.00000 0.00054 0.00054 1.90381 A36 1.91970 -0.00003 0.00000 -0.00084 -0.00084 1.91886 A37 1.98145 0.00005 0.00000 0.00053 0.00052 1.98198 A38 1.87546 -0.00001 0.00000 0.00001 0.00001 1.87547 A39 1.92164 -0.00003 0.00000 -0.00035 -0.00035 1.92129 A40 1.90385 -0.00003 0.00000 -0.00002 -0.00002 1.90383 A41 1.91930 -0.00001 0.00000 -0.00045 -0.00045 1.91885 A42 1.85743 0.00002 0.00000 0.00028 0.00028 1.85771 A43 1.90264 0.00002 0.00000 0.00006 0.00006 1.90270 A44 2.35221 -0.00006 0.00000 -0.00018 -0.00018 2.35203 A45 2.02829 0.00004 0.00000 0.00012 0.00012 2.02841 A46 1.88445 -0.00005 0.00000 -0.00011 -0.00011 1.88434 A47 1.90243 0.00008 0.00000 0.00028 0.00028 1.90271 A48 2.35218 0.00001 0.00000 -0.00014 -0.00014 2.35203 A49 2.02854 -0.00010 0.00000 -0.00014 -0.00014 2.02840 D1 1.00317 0.00000 0.00000 0.00075 0.00075 1.00392 D2 3.12720 -0.00004 0.00000 -0.00004 -0.00004 3.12717 D3 -1.10727 -0.00002 0.00000 0.00043 0.00043 -1.10684 D4 -0.94353 0.00001 0.00000 0.00042 0.00042 -0.94311 D5 1.18050 -0.00002 0.00000 -0.00036 -0.00036 1.18014 D6 -3.05397 0.00000 0.00000 0.00011 0.00011 -3.05386 D7 -3.05142 0.00001 0.00000 0.00066 0.00066 -3.05075 D8 -0.92739 -0.00002 0.00000 -0.00012 -0.00012 -0.92751 D9 1.12133 0.00000 0.00000 0.00034 0.00034 1.12168 D10 0.00097 0.00000 0.00000 -0.00084 -0.00084 0.00013 D11 -1.86149 0.00000 0.00000 -0.00117 -0.00117 -1.86266 D12 1.77247 0.00000 0.00000 -0.00025 -0.00025 1.77222 D13 1.86272 0.00000 0.00000 0.00006 0.00006 1.86278 D14 0.00026 0.00000 0.00000 -0.00027 -0.00027 -0.00001 D15 -2.64897 0.00000 0.00000 0.00065 0.00065 -2.64832 D16 -1.77131 0.00000 0.00000 -0.00089 -0.00089 -1.77220 D17 2.64941 0.00000 0.00000 -0.00122 -0.00122 2.64819 D18 0.00019 0.00000 0.00000 -0.00031 -0.00031 -0.00012 D19 1.94877 0.00001 0.00000 0.00053 0.00053 1.94930 D20 -1.20340 0.00002 0.00000 0.00100 0.00100 -1.20240 D21 -0.00591 0.00000 0.00000 0.00034 0.00034 -0.00557 D22 3.12511 0.00001 0.00000 0.00081 0.00081 3.12592 D23 -2.68837 -0.00001 0.00000 0.00116 0.00116 -2.68721 D24 0.44264 0.00000 0.00000 0.00164 0.00164 0.44428 D25 -1.00524 0.00007 0.00000 0.00111 0.00111 -1.00413 D26 0.94184 0.00004 0.00000 0.00108 0.00108 0.94292 D27 3.04920 0.00006 0.00000 0.00138 0.00138 3.05058 D28 -3.12812 0.00002 0.00000 0.00072 0.00072 -3.12740 D29 -1.18104 -0.00001 0.00000 0.00070 0.00070 -1.18034 D30 0.92632 0.00002 0.00000 0.00099 0.00099 0.92732 D31 1.10633 -0.00001 0.00000 0.00027 0.00027 1.10661 D32 3.05341 -0.00005 0.00000 0.00025 0.00025 3.05366 D33 -1.12241 -0.00002 0.00000 0.00055 0.00055 -1.12187 D34 -1.82225 -0.00002 0.00000 0.00015 0.00015 -1.82210 D35 1.15010 -0.00003 0.00000 -0.00027 -0.00027 1.14983 D36 -0.01930 0.00000 0.00000 0.00091 0.00091 -0.01839 D37 2.95304 -0.00001 0.00000 0.00050 0.00050 2.95354 D38 2.72233 0.00005 0.00000 0.00103 0.00103 2.72336 D39 -0.58852 0.00004 0.00000 0.00062 0.00062 -0.58790 D40 -1.19595 0.00001 0.00000 0.00158 0.00158 -1.19437 D41 2.98042 0.00002 0.00000 0.00127 0.00127 2.98170 D42 0.96438 0.00002 0.00000 0.00111 0.00111 0.96549 D43 0.56179 -0.00006 0.00000 0.00054 0.00054 0.56233 D44 -1.54503 -0.00005 0.00000 0.00024 0.00024 -1.54479 D45 2.72212 -0.00006 0.00000 0.00007 0.00007 2.72219 D46 -2.96541 -0.00001 0.00000 0.00066 0.00066 -2.96475 D47 1.21096 0.00000 0.00000 0.00035 0.00035 1.21131 D48 -0.80508 0.00000 0.00000 0.00019 0.00019 -0.80489 D49 -1.14958 0.00000 0.00000 -0.00030 -0.00030 -1.14989 D50 1.82137 0.00002 0.00000 0.00066 0.00066 1.82203 D51 -2.95332 0.00001 0.00000 -0.00038 -0.00038 -2.95371 D52 0.01764 0.00003 0.00000 0.00058 0.00058 0.01821 D53 0.58932 -0.00004 0.00000 -0.00154 -0.00154 0.58778 D54 -2.72291 -0.00002 0.00000 -0.00058 -0.00058 -2.72349 D55 -2.98380 0.00001 0.00000 0.00223 0.00223 -2.98158 D56 -0.96792 0.00003 0.00000 0.00255 0.00255 -0.96537 D57 1.19301 0.00000 0.00000 0.00150 0.00150 1.19451 D58 1.54146 0.00004 0.00000 0.00344 0.00344 1.54490 D59 -2.72585 0.00006 0.00000 0.00377 0.00377 -2.72208 D60 -0.56491 0.00003 0.00000 0.00271 0.00271 -0.56220 D61 -1.21375 0.00001 0.00000 0.00260 0.00260 -1.21115 D62 0.80213 0.00003 0.00000 0.00293 0.00293 0.80506 D63 2.96306 0.00000 0.00000 0.00187 0.00187 2.96493 D64 0.00547 0.00000 0.00000 0.00011 0.00011 0.00559 D65 -3.12603 0.00000 0.00000 0.00015 0.00015 -3.12588 D66 -1.94880 -0.00001 0.00000 -0.00053 -0.00053 -1.94934 D67 1.20288 0.00000 0.00000 -0.00050 -0.00050 1.20238 D68 2.68829 0.00000 0.00000 -0.00096 -0.00096 2.68733 D69 -0.44322 0.00000 0.00000 -0.00093 -0.00093 -0.44414 D70 -0.00003 0.00002 0.00000 0.00008 0.00008 0.00006 D71 -2.97167 0.00000 0.00000 -0.00090 -0.00090 -2.97258 D72 2.97302 0.00001 0.00000 -0.00032 -0.00032 2.97270 D73 0.00137 -0.00001 0.00000 -0.00131 -0.00131 0.00006 D74 0.00219 -0.00001 0.00000 -0.00226 -0.00226 -0.00007 D75 2.09293 -0.00001 0.00000 -0.00192 -0.00192 2.09101 D76 -2.15941 -0.00001 0.00000 -0.00184 -0.00184 -2.16126 D77 -2.08837 0.00000 0.00000 -0.00277 -0.00277 -2.09113 D78 0.00237 0.00000 0.00000 -0.00243 -0.00243 -0.00006 D79 2.03322 0.00001 0.00000 -0.00235 -0.00235 2.03086 D80 2.16391 0.00000 0.00000 -0.00279 -0.00279 2.16112 D81 -2.02854 0.00000 0.00000 -0.00245 -0.00245 -2.03099 D82 0.00230 0.00001 0.00000 -0.00237 -0.00237 -0.00007 D83 0.00933 0.00000 0.00000 -0.00026 -0.00026 0.00907 D84 -3.12389 0.00000 0.00000 -0.00064 -0.00064 -3.12453 D85 -0.00917 0.00000 0.00000 0.00010 0.00010 -0.00907 D86 3.12443 -0.00001 0.00000 0.00007 0.00007 3.12451 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004685 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-1.038608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711837 0.275495 0.181508 2 6 0 0.961306 -0.372690 -0.784668 3 6 0 -0.089677 1.564815 0.799639 4 6 0 -1.166540 -0.729752 -0.640663 5 6 0 0.876118 0.920856 -1.294632 6 1 0 1.075257 1.120227 -2.358583 7 6 0 0.335107 1.918157 -0.479143 8 1 0 0.103815 2.910864 -0.894393 9 1 0 -0.678940 2.276794 1.400528 10 1 0 1.213684 -1.212516 -1.452656 11 6 0 0.633111 0.503400 1.556364 12 1 0 1.464872 1.002957 2.127985 13 1 0 -0.047499 0.044544 2.321921 14 6 0 1.222808 -0.583608 0.667498 15 1 0 2.339651 -0.609517 0.809358 16 1 0 0.838723 -1.588971 0.986224 17 6 0 -2.459173 1.207443 -0.707727 18 8 0 -2.348528 0.759537 -2.039014 19 6 0 -1.576776 -0.419277 -2.038198 20 8 0 -3.119592 2.218785 -0.532149 21 8 0 -1.401019 -0.949497 -3.123447 22 1 0 -0.946894 -1.757966 -0.342279 23 1 0 -1.991472 0.167478 1.232528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915362 0.000000 3 C 2.162368 2.714501 0.000000 4 C 1.408487 2.162396 2.915329 0.000000 5 C 3.048441 1.393048 2.394454 2.706406 0.000000 6 H 3.864393 2.172326 3.395452 3.376289 1.100635 7 C 2.706432 2.394463 1.393045 3.048352 1.397256 8 H 3.376289 3.395447 2.172333 3.864229 2.171813 9 H 2.560876 3.805950 1.102367 3.666543 3.394210 10 H 3.666517 1.102366 3.805936 2.560832 2.165687 11 C 2.727811 2.521046 1.490523 3.096181 2.891626 12 H 3.795979 3.260296 2.120568 4.194284 3.473856 13 H 2.721163 3.292820 2.151824 3.260167 3.834116 14 C 3.096189 1.490522 2.521071 2.727934 2.496710 15 H 4.194282 2.120576 3.260283 3.796103 2.985087 16 H 3.260239 2.151841 3.292887 2.721415 3.391597 17 C 1.489220 3.768610 2.830969 2.329833 3.398641 18 O 2.360167 3.716225 3.716024 2.360183 3.313378 19 C 2.329816 2.831142 3.768475 1.489225 2.892324 20 O 2.503489 4.840789 3.373681 3.538369 4.269859 21 O 3.538353 3.373896 4.840660 2.503495 3.468162 22 H 2.234828 2.399151 3.616583 1.092933 3.377342 23 H 1.092935 3.616595 2.399327 2.234811 3.895791 6 7 8 9 10 6 H 0.000000 7 C 2.171822 0.000000 8 H 2.508771 1.100634 0.000000 9 H 4.306480 2.165658 2.506275 0.000000 10 H 2.506304 3.394221 4.306475 4.888555 0.000000 11 C 3.987830 2.496725 3.475953 2.211491 3.512212 12 H 4.504980 2.985143 3.824572 2.597650 4.218104 13 H 4.932018 3.391574 4.310843 2.496122 4.173514 14 C 3.475917 2.891648 3.987855 3.512247 2.211484 15 H 3.824469 3.473841 4.504977 4.218076 2.597714 16 H 4.310851 3.834172 4.932071 4.173618 2.496087 17 C 3.901940 2.892294 3.083083 2.959305 4.461054 18 O 3.457532 3.313230 3.457218 4.113398 4.113656 19 C 3.083181 3.398462 3.901605 4.460913 2.959519 20 O 4.705258 3.468159 3.316707 3.113742 5.603431 21 O 3.316734 4.269651 4.704849 5.603277 3.114064 22 H 4.054452 3.895656 4.817343 4.403234 2.489689 23 H 4.817535 3.377523 4.054650 2.490016 4.403138 11 12 13 14 15 11 C 0.000000 12 H 1.126114 0.000000 13 H 1.122433 1.800954 0.000000 14 C 1.522961 2.169978 2.178387 0.000000 15 H 2.169995 2.259223 2.900712 1.126115 0.000000 16 H 2.178382 2.900650 2.288634 1.122435 1.800943 17 C 3.896667 4.845741 4.043176 4.319270 5.350851 18 O 4.677876 5.653774 4.982339 4.678000 5.653898 19 C 4.319237 5.350836 4.643754 3.896853 4.845943 20 O 4.624632 5.438001 4.723431 5.305563 6.293033 21 O 5.305585 6.293088 5.698436 4.624890 5.438305 22 H 3.348886 4.420579 3.340047 2.665778 3.666958 23 H 2.665737 3.666904 2.231798 3.348878 4.420569 16 17 18 19 20 16 H 0.000000 17 C 4.643869 0.000000 18 O 4.982582 1.408967 0.000000 19 C 4.043506 2.279253 1.408973 0.000000 20 O 5.698484 1.220571 2.234857 3.407028 0.000000 21 O 4.723851 3.407020 2.234853 1.220570 4.439182 22 H 2.232019 3.348760 3.343847 2.250551 4.535550 23 H 3.340028 2.250525 3.343802 3.348716 2.931655 21 22 23 21 O 0.000000 22 H 2.931680 0.000000 23 H 4.535503 2.697869 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 -0.277357 -0.704237 -1.026136 2 6 0 1.303599 1.357257 0.296798 3 6 0 1.303378 -1.357244 0.297002 4 6 0 -0.277341 0.704250 -1.026141 5 6 0 0.846248 0.698752 1.436002 6 1 0 0.349194 1.254622 2.245536 7 6 0 0.846102 -0.698503 1.436096 8 1 0 0.348877 -1.254149 2.245676 9 1 0 1.153276 -2.444276 0.191911 10 1 0 1.153601 2.444279 0.191466 11 6 0 2.401674 -0.761613 -0.515788 12 1 0 3.376224 -1.129813 -0.088219 13 1 0 2.352355 -1.144503 -1.569742 14 6 0 2.401835 0.761348 -0.515867 15 1 0 3.376432 1.129410 -0.088284 16 1 0 2.352671 1.144132 -1.569868 17 6 0 -1.467027 -1.139620 -0.243255 18 8 0 -2.155021 0.000007 0.218376 19 6 0 -1.467021 1.139633 -0.243267 20 8 0 -1.949458 -2.219586 0.057953 21 8 0 -1.949474 2.219595 0.057918 22 1 0 0.142281 1.348948 -1.802534 23 1 0 0.142171 -1.348921 -1.802593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578003 0.8580769 0.6509363 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6203804115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000057 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047951111E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9989 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 0.000000538 -0.000002346 0.000012081 2 6 0.000012629 0.000003926 -0.000008529 3 6 0.000002959 0.000012749 0.000003358 4 6 0.000006494 -0.000005311 0.000005133 5 6 -0.000015383 0.000011538 -0.000003937 6 1 0.000001023 0.000000239 0.000003148 7 6 0.000002349 -0.000010110 -0.000019304 8 1 0.000004674 -0.000000037 0.000003367 9 1 -0.000005498 -0.000004358 0.000000373 10 1 -0.000001074 0.000000193 -0.000001358 11 6 -0.000001530 -0.000004943 0.000009298 12 1 0.000001708 -0.000002162 -0.000000232 13 1 0.000003120 0.000001310 0.000003531 14 6 -0.000010022 -0.000009254 0.000006459 15 1 -0.000001086 0.000003164 0.000001430 16 1 0.000002715 -0.000000388 -0.000001038 17 6 -0.000001303 0.000001183 -0.000008532 18 8 0.000005704 -0.000000481 -0.000000850 19 6 -0.000002265 0.000006733 -0.000003184 20 8 0.000001727 -0.000008276 -0.000004374 21 8 -0.000004316 0.000003837 0.000005956 22 1 -0.000006181 0.000000578 -0.000000964 23 1 0.000003019 0.000002215 -0.000001834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019304 RMS 0.000005924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011375 RMS 0.000002954 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 18 21 22 26 28 29 31 32 33 34 35 36 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08214 0.00116 0.00415 0.00766 0.01004 Eigenvalues --- 0.01020 0.01183 0.01418 0.01852 0.02223 Eigenvalues --- 0.02325 0.02625 0.02876 0.03106 0.03180 Eigenvalues --- 0.03519 0.03561 0.03737 0.03750 0.03878 Eigenvalues --- 0.04122 0.04262 0.04687 0.04774 0.05524 Eigenvalues --- 0.05703 0.06415 0.06642 0.06987 0.07412 Eigenvalues --- 0.08641 0.09644 0.10316 0.10392 0.10676 Eigenvalues --- 0.12252 0.13618 0.15753 0.18196 0.24194 Eigenvalues --- 0.29589 0.30443 0.31713 0.34377 0.35739 Eigenvalues --- 0.39106 0.39435 0.39890 0.40097 0.40158 Eigenvalues --- 0.40602 0.40635 0.40930 0.41146 0.42252 Eigenvalues --- 0.44924 0.46223 0.46749 0.60292 0.75938 Eigenvalues --- 0.84169 0.97286 0.97761 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D15 D68 1 0.61069 0.56942 0.18068 -0.13989 0.12421 D69 D12 R9 D38 D54 1 0.12396 -0.11868 -0.11274 0.10821 -0.10742 RFO step: Lambda0=4.131253881D-10 Lambda=-1.21749629D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08628 0.00000 0.00000 0.00007 0.00007 4.08635 R2 2.66165 0.00000 0.00000 -0.00001 -0.00001 2.66164 R3 2.81422 0.00001 0.00000 0.00003 0.00003 2.81425 R4 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R5 4.08634 0.00000 0.00000 0.00007 0.00007 4.08640 R6 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R7 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R8 2.81668 0.00001 0.00000 0.00001 0.00001 2.81669 R9 2.63247 0.00001 0.00000 0.00000 0.00000 2.63248 R10 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R11 2.81668 0.00001 0.00000 0.00001 0.00001 2.81669 R12 2.81423 0.00000 0.00000 0.00002 0.00002 2.81425 R13 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R14 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R15 2.64043 -0.00001 0.00000 -0.00002 -0.00002 2.64041 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R19 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R20 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R21 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R22 2.66256 -0.00001 0.00000 -0.00002 -0.00002 2.66254 R23 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R24 2.66257 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R25 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30654 A1 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A2 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A3 1.54677 0.00000 0.00000 -0.00007 -0.00007 1.54670 A4 1.86750 -0.00001 0.00000 -0.00003 -0.00003 1.86747 A5 2.20168 0.00000 0.00000 0.00004 0.00004 2.20172 A6 2.10327 0.00000 0.00000 0.00003 0.00003 2.10330 A7 1.68860 0.00000 0.00000 0.00000 0.00000 1.68860 A8 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A9 1.65529 0.00000 0.00000 -0.00004 -0.00004 1.65525 A10 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A11 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A12 2.02906 0.00000 0.00000 0.00002 0.00002 2.02909 A13 1.68865 0.00000 0.00000 -0.00002 -0.00002 1.68863 A14 1.71117 0.00000 0.00000 -0.00005 -0.00005 1.71112 A15 1.65520 0.00000 0.00000 0.00000 0.00000 1.65521 A16 2.09388 0.00000 0.00000 0.00005 0.00005 2.09393 A17 2.09302 0.00000 0.00000 -0.00002 -0.00002 2.09300 A18 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02906 A19 1.87757 0.00000 0.00000 0.00000 0.00000 1.87758 A20 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A21 2.20171 0.00000 0.00000 0.00002 0.00002 2.20173 A22 1.74584 0.00000 0.00000 -0.00014 -0.00014 1.74570 A23 1.54656 0.00000 0.00000 0.00012 0.00012 1.54668 A24 2.10331 0.00000 0.00000 -0.00003 -0.00003 2.10328 A25 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A26 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A27 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A28 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A29 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A30 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A31 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A32 1.92127 0.00000 0.00000 0.00002 0.00002 1.92129 A33 1.98201 -0.00001 0.00000 0.00000 0.00000 1.98201 A34 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A35 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90378 A36 1.91886 0.00000 0.00000 0.00001 0.00001 1.91887 A37 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A38 1.87547 0.00000 0.00000 -0.00002 -0.00002 1.87545 A39 1.92129 0.00000 0.00000 0.00003 0.00003 1.92132 A40 1.90383 0.00000 0.00000 -0.00005 -0.00005 1.90378 A41 1.91885 0.00000 0.00000 0.00003 0.00003 1.91889 A42 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A43 1.90270 0.00000 0.00000 0.00002 0.00002 1.90273 A44 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A45 2.02841 -0.00001 0.00000 -0.00003 -0.00003 2.02838 A46 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A47 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35204 A49 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 D1 1.00392 0.00000 0.00000 0.00008 0.00008 1.00400 D2 3.12717 0.00000 0.00000 0.00011 0.00011 3.12728 D3 -1.10684 0.00000 0.00000 0.00010 0.00010 -1.10674 D4 -0.94311 0.00000 0.00000 0.00011 0.00011 -0.94300 D5 1.18014 0.00000 0.00000 0.00014 0.00014 1.18028 D6 -3.05386 0.00000 0.00000 0.00013 0.00013 -3.05373 D7 -3.05075 0.00000 0.00000 0.00010 0.00010 -3.05066 D8 -0.92751 0.00000 0.00000 0.00013 0.00013 -0.92738 D9 1.12168 0.00000 0.00000 0.00011 0.00011 1.12179 D10 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D11 -1.86266 0.00000 0.00000 0.00004 0.00004 -1.86262 D12 1.77222 0.00000 0.00000 0.00006 0.00006 1.77227 D13 1.86278 0.00000 0.00000 -0.00012 -0.00012 1.86266 D14 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D15 -2.64832 0.00000 0.00000 0.00005 0.00005 -2.64826 D16 -1.77220 0.00000 0.00000 -0.00004 -0.00004 -1.77225 D17 2.64819 0.00000 0.00000 0.00011 0.00011 2.64830 D18 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D19 1.94930 0.00000 0.00000 -0.00009 -0.00009 1.94920 D20 -1.20240 0.00000 0.00000 -0.00013 -0.00013 -1.20253 D21 -0.00557 0.00000 0.00000 -0.00009 -0.00009 -0.00566 D22 3.12592 0.00000 0.00000 -0.00013 -0.00013 3.12579 D23 -2.68721 0.00000 0.00000 -0.00016 -0.00016 -2.68738 D24 0.44428 0.00000 0.00000 -0.00020 -0.00020 0.44407 D25 -1.00413 0.00000 0.00000 0.00011 0.00011 -1.00403 D26 0.94292 0.00000 0.00000 0.00006 0.00006 0.94298 D27 3.05058 0.00000 0.00000 0.00004 0.00004 3.05062 D28 -3.12740 0.00000 0.00000 0.00012 0.00012 -3.12728 D29 -1.18034 0.00000 0.00000 0.00007 0.00007 -1.18027 D30 0.92732 0.00000 0.00000 0.00005 0.00005 0.92736 D31 1.10661 0.00000 0.00000 0.00010 0.00010 1.10671 D32 3.05366 0.00000 0.00000 0.00005 0.00005 3.05372 D33 -1.12187 0.00000 0.00000 0.00003 0.00003 -1.12183 D34 -1.82210 0.00000 0.00000 -0.00003 -0.00003 -1.82212 D35 1.14983 0.00000 0.00000 0.00002 0.00002 1.14985 D36 -0.01839 0.00000 0.00000 -0.00002 -0.00002 -0.01841 D37 2.95354 0.00000 0.00000 0.00002 0.00002 2.95357 D38 2.72336 0.00000 0.00000 0.00002 0.00002 2.72338 D39 -0.58790 0.00000 0.00000 0.00007 0.00007 -0.58783 D40 -1.19437 0.00000 0.00000 -0.00001 -0.00001 -1.19438 D41 2.98170 0.00000 0.00000 0.00007 0.00007 2.98176 D42 0.96549 0.00000 0.00000 0.00006 0.00006 0.96556 D43 0.56233 0.00000 0.00000 -0.00003 -0.00003 0.56229 D44 -1.54479 0.00000 0.00000 0.00004 0.00004 -1.54475 D45 2.72219 0.00000 0.00000 0.00004 0.00004 2.72223 D46 -2.96475 0.00000 0.00000 0.00001 0.00001 -2.96475 D47 1.21131 0.00000 0.00000 0.00008 0.00008 1.21140 D48 -0.80489 0.00000 0.00000 0.00008 0.00008 -0.80481 D49 -1.14989 0.00000 0.00000 0.00003 0.00003 -1.14986 D50 1.82203 0.00000 0.00000 0.00011 0.00011 1.82214 D51 -2.95371 0.00000 0.00000 0.00009 0.00009 -2.95362 D52 0.01821 0.00000 0.00000 0.00017 0.00017 0.01838 D53 0.58778 0.00000 0.00000 0.00002 0.00002 0.58779 D54 -2.72349 0.00000 0.00000 0.00010 0.00010 -2.72339 D55 -2.98158 0.00000 0.00000 -0.00003 -0.00003 -2.98161 D56 -0.96537 0.00000 0.00000 -0.00004 -0.00004 -0.96541 D57 1.19451 0.00000 0.00000 0.00000 0.00000 1.19450 D58 1.54490 0.00000 0.00000 0.00000 0.00000 1.54490 D59 -2.72208 0.00000 0.00000 -0.00002 -0.00002 -2.72209 D60 -0.56220 0.00000 0.00000 0.00002 0.00002 -0.56218 D61 -1.21115 0.00000 0.00000 -0.00008 -0.00008 -1.21123 D62 0.80506 0.00000 0.00000 -0.00009 -0.00009 0.80496 D63 2.96493 0.00000 0.00000 -0.00005 -0.00005 2.96488 D64 0.00559 0.00000 0.00000 0.00003 0.00003 0.00562 D65 -3.12588 0.00000 0.00000 0.00008 0.00008 -3.12580 D66 -1.94934 0.00000 0.00000 0.00008 0.00008 -1.94926 D67 1.20238 0.00000 0.00000 0.00013 0.00013 1.20251 D68 2.68733 0.00000 0.00000 0.00003 0.00003 2.68736 D69 -0.44414 0.00000 0.00000 0.00008 0.00008 -0.44406 D70 0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D71 -2.97258 0.00000 0.00000 -0.00014 -0.00014 -2.97272 D72 2.97270 0.00000 0.00000 -0.00002 -0.00002 2.97268 D73 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D74 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D75 2.09101 0.00000 0.00000 -0.00007 -0.00007 2.09094 D76 -2.16126 0.00000 0.00000 -0.00008 -0.00008 -2.16134 D77 -2.09113 0.00000 0.00000 0.00000 0.00000 -2.09113 D78 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D79 2.03086 0.00000 0.00000 -0.00007 -0.00007 2.03079 D80 2.16112 0.00000 0.00000 0.00003 0.00003 2.16115 D81 -2.03099 0.00000 0.00000 -0.00002 -0.00002 -2.03101 D82 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D83 0.00907 0.00000 0.00000 0.00011 0.00011 0.00918 D84 -3.12453 0.00000 0.00000 0.00014 0.00014 -3.12439 D85 -0.00907 0.00000 0.00000 -0.00009 -0.00009 -0.00916 D86 3.12451 0.00000 0.00000 -0.00013 -0.00013 3.12438 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.880919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1624 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4085 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4892 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,5) 1.393 -DE/DX = 0.0 ! ! R7 R(2,10) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,14) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,7) 1.393 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,11) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,19) 1.4892 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0929 -DE/DX = 0.0 ! ! R14 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3973 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1006 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1261 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1224 -DE/DX = 0.0 ! ! R19 R(11,14) 1.523 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1261 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R22 R(17,18) 1.409 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2206 -DE/DX = 0.0 ! ! R24 R(18,19) 1.409 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2206 -DE/DX = 0.0 ! ! A1 A(3,1,4) 107.5766 -DE/DX = 0.0 ! ! A2 A(3,1,17) 100.0216 -DE/DX = 0.0 ! ! A3 A(3,1,23) 88.6231 -DE/DX = 0.0 ! ! A4 A(4,1,17) 106.9998 -DE/DX = 0.0 ! ! A5 A(4,1,23) 126.1469 -DE/DX = 0.0 ! ! A6 A(17,1,23) 120.5085 -DE/DX = 0.0 ! ! A7 A(4,2,5) 96.7497 -DE/DX = 0.0 ! ! A8 A(4,2,10) 98.0387 -DE/DX = 0.0 ! ! A9 A(4,2,14) 94.8411 -DE/DX = 0.0 ! ! A10 A(5,2,10) 119.9732 -DE/DX = 0.0 ! ! A11 A(5,2,14) 119.9196 -DE/DX = 0.0 ! ! A12 A(10,2,14) 116.2567 -DE/DX = 0.0 ! ! A13 A(1,3,7) 96.7524 -DE/DX = 0.0 ! ! A14 A(1,3,9) 98.0429 -DE/DX = 0.0 ! ! A15 A(1,3,11) 94.8362 -DE/DX = 0.0 ! ! A16 A(7,3,9) 119.9707 -DE/DX = 0.0 ! ! A17 A(7,3,11) 119.921 -DE/DX = 0.0 ! ! A18 A(9,3,11) 116.2572 -DE/DX = 0.0 ! ! A19 A(1,4,2) 107.5771 -DE/DX = 0.0 ! ! A20 A(1,4,19) 106.9984 -DE/DX = 0.0 ! ! A21 A(1,4,22) 126.1489 -DE/DX = 0.0 ! ! A22 A(2,4,19) 100.0291 -DE/DX = 0.0 ! ! A23 A(2,4,22) 88.6115 -DE/DX = 0.0 ! ! A24 A(19,4,22) 120.5107 -DE/DX = 0.0 ! ! A25 A(2,5,6) 120.7315 -DE/DX = 0.0 ! ! A26 A(2,5,7) 118.216 -DE/DX = 0.0 ! ! A27 A(6,5,7) 120.3279 -DE/DX = 0.0 ! ! A28 A(3,7,5) 118.2155 -DE/DX = 0.0 ! ! A29 A(3,7,8) 120.7326 -DE/DX = 0.0 ! ! A30 A(5,7,8) 120.3272 -DE/DX = 0.0 ! ! A31 A(3,11,12) 107.4561 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.0806 -DE/DX = 0.0 ! ! A33 A(3,11,14) 113.5606 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.44 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.0803 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.9427 -DE/DX = 0.0 ! ! A37 A(2,14,11) 113.559 -DE/DX = 0.0 ! ! A38 A(2,14,15) 107.4567 -DE/DX = 0.0 ! ! A39 A(2,14,16) 110.082 -DE/DX = 0.0 ! ! A40 A(11,14,15) 109.0816 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.9423 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.4389 -DE/DX = 0.0 ! ! A43 A(1,17,18) 109.0169 -DE/DX = 0.0 ! ! A44 A(1,17,20) 134.7614 -DE/DX = 0.0 ! ! A45 A(18,17,20) 116.2195 -DE/DX = 0.0 ! ! A46 A(17,18,19) 107.9649 -DE/DX = 0.0 ! ! A47 A(4,19,18) 109.0174 -DE/DX = 0.0 ! ! A48 A(4,19,21) 134.7617 -DE/DX = 0.0 ! ! A49 A(18,19,21) 116.2188 -DE/DX = 0.0 ! ! D1 D(4,1,3,7) 57.5204 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) 179.1734 -DE/DX = 0.0 ! ! D3 D(4,1,3,11) -63.417 -DE/DX = 0.0 ! ! D4 D(17,1,3,7) -54.036 -DE/DX = 0.0 ! ! D5 D(17,1,3,9) 67.6171 -DE/DX = 0.0 ! ! D6 D(17,1,3,11) -174.9734 -DE/DX = 0.0 ! ! D7 D(23,1,3,7) -174.7953 -DE/DX = 0.0 ! ! D8 D(23,1,3,9) -53.1423 -DE/DX = 0.0 ! ! D9 D(23,1,3,11) 64.2672 -DE/DX = 0.0 ! ! D10 D(3,1,4,2) 0.0075 -DE/DX = 0.0 ! ! D11 D(3,1,4,19) -106.7225 -DE/DX = 0.0 ! ! D12 D(3,1,4,22) 101.5406 -DE/DX = 0.0 ! ! D13 D(17,1,4,2) 106.7294 -DE/DX = 0.0 ! ! D14 D(17,1,4,19) -0.0006 -DE/DX = 0.0 ! ! D15 D(17,1,4,22) -151.7374 -DE/DX = 0.0 ! ! D16 D(23,1,4,2) -101.5398 -DE/DX = 0.0 ! ! D17 D(23,1,4,19) 151.7302 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) -0.0067 -DE/DX = 0.0 ! ! D19 D(3,1,17,18) 111.6866 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -68.8924 -DE/DX = 0.0 ! ! D21 D(4,1,17,18) -0.3191 -DE/DX = 0.0 ! ! D22 D(4,1,17,20) 179.1019 -DE/DX = 0.0 ! ! D23 D(23,1,17,18) -153.9658 -DE/DX = 0.0 ! ! D24 D(23,1,17,20) 25.4552 -DE/DX = 0.0 ! ! D25 D(5,2,4,1) -57.5327 -DE/DX = 0.0 ! ! D26 D(5,2,4,19) 54.0254 -DE/DX = 0.0 ! ! D27 D(5,2,4,22) 174.7853 -DE/DX = 0.0 ! ! D28 D(10,2,4,1) -179.1867 -DE/DX = 0.0 ! ! D29 D(10,2,4,19) -67.6287 -DE/DX = 0.0 ! ! D30 D(10,2,4,22) 53.1313 -DE/DX = 0.0 ! ! D31 D(14,2,4,1) 63.4039 -DE/DX = 0.0 ! ! D32 D(14,2,4,19) 174.9619 -DE/DX = 0.0 ! ! D33 D(14,2,4,22) -64.2781 -DE/DX = 0.0 ! ! D34 D(4,2,5,6) -104.3986 -DE/DX = 0.0 ! ! D35 D(4,2,5,7) 65.8804 -DE/DX = 0.0 ! ! D36 D(10,2,5,6) -1.0535 -DE/DX = 0.0 ! ! D37 D(10,2,5,7) 169.2255 -DE/DX = 0.0 ! ! D38 D(14,2,5,6) 156.0368 -DE/DX = 0.0 ! ! D39 D(14,2,5,7) -33.6841 -DE/DX = 0.0 ! ! D40 D(4,2,14,11) -68.4322 -DE/DX = 0.0 ! ! D41 D(4,2,14,15) 170.8388 -DE/DX = 0.0 ! ! D42 D(4,2,14,16) 55.3188 -DE/DX = 0.0 ! ! D43 D(5,2,14,11) 32.2191 -DE/DX = 0.0 ! ! D44 D(5,2,14,15) -88.5099 -DE/DX = 0.0 ! ! D45 D(5,2,14,16) 155.9701 -DE/DX = 0.0 ! ! D46 D(10,2,14,11) -169.8679 -DE/DX = 0.0 ! ! D47 D(10,2,14,15) 69.4031 -DE/DX = 0.0 ! ! D48 D(10,2,14,16) -46.1169 -DE/DX = 0.0 ! ! D49 D(1,3,7,5) -65.8837 -DE/DX = 0.0 ! ! D50 D(1,3,7,8) 104.3946 -DE/DX = 0.0 ! ! D51 D(9,3,7,5) -169.2348 -DE/DX = 0.0 ! ! D52 D(9,3,7,8) 1.0435 -DE/DX = 0.0 ! ! D53 D(11,3,7,5) 33.677 -DE/DX = 0.0 ! ! D54 D(11,3,7,8) -156.0446 -DE/DX = 0.0 ! ! D55 D(1,3,11,12) -170.8319 -DE/DX = 0.0 ! ! D56 D(1,3,11,13) -55.3117 -DE/DX = 0.0 ! ! D57 D(1,3,11,14) 68.4401 -DE/DX = 0.0 ! ! D58 D(7,3,11,12) 88.5164 -DE/DX = 0.0 ! ! D59 D(7,3,11,13) -155.9634 -DE/DX = 0.0 ! ! D60 D(7,3,11,14) -32.2117 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -69.3939 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 46.1264 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) 169.8781 -DE/DX = 0.0 ! ! D64 D(1,4,19,18) 0.3201 -DE/DX = 0.0 ! ! D65 D(1,4,19,21) -179.0999 -DE/DX = 0.0 ! ! D66 D(2,4,19,18) -111.6887 -DE/DX = 0.0 ! ! D67 D(2,4,19,21) 68.8914 -DE/DX = 0.0 ! ! D68 D(22,4,19,18) 153.9725 -DE/DX = 0.0 ! ! D69 D(22,4,19,21) -25.4475 -DE/DX = 0.0 ! ! D70 D(2,5,7,3) 0.0032 -DE/DX = 0.0 ! ! D71 D(2,5,7,8) -170.3161 -DE/DX = 0.0 ! ! D72 D(6,5,7,3) 170.3229 -DE/DX = 0.0 ! ! D73 D(6,5,7,8) 0.0037 -DE/DX = 0.0 ! ! D74 D(3,11,14,2) -0.0038 -DE/DX = 0.0 ! ! D75 D(3,11,14,15) 119.8061 -DE/DX = 0.0 ! ! D76 D(3,11,14,16) -123.8308 -DE/DX = 0.0 ! ! D77 D(12,11,14,2) -119.8131 -DE/DX = 0.0 ! ! D78 D(12,11,14,15) -0.0032 -DE/DX = 0.0 ! ! D79 D(12,11,14,16) 116.3599 -DE/DX = 0.0 ! ! D80 D(13,11,14,2) 123.823 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) -116.3671 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) -0.004 -DE/DX = 0.0 ! ! D83 D(1,17,18,19) 0.5195 -DE/DX = 0.0 ! ! D84 D(20,17,18,19) -179.0222 -DE/DX = 0.0 ! ! D85 D(17,18,19,4) -0.5199 -DE/DX = 0.0 ! ! D86 D(17,18,19,21) 179.021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711837 0.275495 0.181508 2 6 0 0.961306 -0.372690 -0.784668 3 6 0 -0.089677 1.564815 0.799639 4 6 0 -1.166540 -0.729752 -0.640663 5 6 0 0.876118 0.920856 -1.294632 6 1 0 1.075257 1.120227 -2.358583 7 6 0 0.335107 1.918157 -0.479143 8 1 0 0.103815 2.910864 -0.894393 9 1 0 -0.678940 2.276794 1.400528 10 1 0 1.213684 -1.212516 -1.452656 11 6 0 0.633111 0.503400 1.556364 12 1 0 1.464872 1.002957 2.127985 13 1 0 -0.047499 0.044544 2.321921 14 6 0 1.222808 -0.583608 0.667498 15 1 0 2.339651 -0.609517 0.809358 16 1 0 0.838723 -1.588971 0.986224 17 6 0 -2.459173 1.207443 -0.707727 18 8 0 -2.348528 0.759537 -2.039014 19 6 0 -1.576776 -0.419277 -2.038198 20 8 0 -3.119592 2.218785 -0.532149 21 8 0 -1.401019 -0.949497 -3.123447 22 1 0 -0.946894 -1.757966 -0.342279 23 1 0 -1.991472 0.167478 1.232528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915362 0.000000 3 C 2.162368 2.714501 0.000000 4 C 1.408487 2.162396 2.915329 0.000000 5 C 3.048441 1.393048 2.394454 2.706406 0.000000 6 H 3.864393 2.172326 3.395452 3.376289 1.100635 7 C 2.706432 2.394463 1.393045 3.048352 1.397256 8 H 3.376289 3.395447 2.172333 3.864229 2.171813 9 H 2.560876 3.805950 1.102367 3.666543 3.394210 10 H 3.666517 1.102366 3.805936 2.560832 2.165687 11 C 2.727811 2.521046 1.490523 3.096181 2.891626 12 H 3.795979 3.260296 2.120568 4.194284 3.473856 13 H 2.721163 3.292820 2.151824 3.260167 3.834116 14 C 3.096189 1.490522 2.521071 2.727934 2.496710 15 H 4.194282 2.120576 3.260283 3.796103 2.985087 16 H 3.260239 2.151841 3.292887 2.721415 3.391597 17 C 1.489220 3.768610 2.830969 2.329833 3.398641 18 O 2.360167 3.716225 3.716024 2.360183 3.313378 19 C 2.329816 2.831142 3.768475 1.489225 2.892324 20 O 2.503489 4.840789 3.373681 3.538369 4.269859 21 O 3.538353 3.373896 4.840660 2.503495 3.468162 22 H 2.234828 2.399151 3.616583 1.092933 3.377342 23 H 1.092935 3.616595 2.399327 2.234811 3.895791 6 7 8 9 10 6 H 0.000000 7 C 2.171822 0.000000 8 H 2.508771 1.100634 0.000000 9 H 4.306480 2.165658 2.506275 0.000000 10 H 2.506304 3.394221 4.306475 4.888555 0.000000 11 C 3.987830 2.496725 3.475953 2.211491 3.512212 12 H 4.504980 2.985143 3.824572 2.597650 4.218104 13 H 4.932018 3.391574 4.310843 2.496122 4.173514 14 C 3.475917 2.891648 3.987855 3.512247 2.211484 15 H 3.824469 3.473841 4.504977 4.218076 2.597714 16 H 4.310851 3.834172 4.932071 4.173618 2.496087 17 C 3.901940 2.892294 3.083083 2.959305 4.461054 18 O 3.457532 3.313230 3.457218 4.113398 4.113656 19 C 3.083181 3.398462 3.901605 4.460913 2.959519 20 O 4.705258 3.468159 3.316707 3.113742 5.603431 21 O 3.316734 4.269651 4.704849 5.603277 3.114064 22 H 4.054452 3.895656 4.817343 4.403234 2.489689 23 H 4.817535 3.377523 4.054650 2.490016 4.403138 11 12 13 14 15 11 C 0.000000 12 H 1.126114 0.000000 13 H 1.122433 1.800954 0.000000 14 C 1.522961 2.169978 2.178387 0.000000 15 H 2.169995 2.259223 2.900712 1.126115 0.000000 16 H 2.178382 2.900650 2.288634 1.122435 1.800943 17 C 3.896667 4.845741 4.043176 4.319270 5.350851 18 O 4.677876 5.653774 4.982339 4.678000 5.653898 19 C 4.319237 5.350836 4.643754 3.896853 4.845943 20 O 4.624632 5.438001 4.723431 5.305563 6.293033 21 O 5.305585 6.293088 5.698436 4.624890 5.438305 22 H 3.348886 4.420579 3.340047 2.665778 3.666958 23 H 2.665737 3.666904 2.231798 3.348878 4.420569 16 17 18 19 20 16 H 0.000000 17 C 4.643869 0.000000 18 O 4.982582 1.408967 0.000000 19 C 4.043506 2.279253 1.408973 0.000000 20 O 5.698484 1.220571 2.234857 3.407028 0.000000 21 O 4.723851 3.407020 2.234853 1.220570 4.439182 22 H 2.232019 3.348760 3.343847 2.250551 4.535550 23 H 3.340028 2.250525 3.343802 3.348716 2.931655 21 22 23 21 O 0.000000 22 H 2.931680 0.000000 23 H 4.535503 2.697869 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 -0.277357 -0.704237 -1.026136 2 6 0 1.303599 1.357257 0.296798 3 6 0 1.303378 -1.357244 0.297002 4 6 0 -0.277341 0.704250 -1.026141 5 6 0 0.846248 0.698752 1.436002 6 1 0 0.349194 1.254622 2.245536 7 6 0 0.846102 -0.698503 1.436096 8 1 0 0.348877 -1.254149 2.245676 9 1 0 1.153276 -2.444276 0.191911 10 1 0 1.153601 2.444279 0.191466 11 6 0 2.401674 -0.761613 -0.515788 12 1 0 3.376224 -1.129813 -0.088219 13 1 0 2.352355 -1.144503 -1.569742 14 6 0 2.401835 0.761348 -0.515867 15 1 0 3.376432 1.129410 -0.088284 16 1 0 2.352671 1.144132 -1.569868 17 6 0 -1.467027 -1.139620 -0.243255 18 8 0 -2.155021 0.000007 0.218376 19 6 0 -1.467021 1.139633 -0.243267 20 8 0 -1.949458 -2.219586 0.057953 21 8 0 -1.949474 2.219595 0.057918 22 1 0 0.142281 1.348948 -1.802534 23 1 0 0.142171 -1.348921 -1.802593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578003 0.8580769 0.6509363 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206889 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206900 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150353 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.150356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861276 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861280 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900619 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909901 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140043 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900614 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909901 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678878 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258673 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678877 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265265 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265259 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826730 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826734 Mulliken charges: 1 1 C -0.206889 2 C -0.083417 3 C -0.083424 4 C -0.206900 5 C -0.150353 6 H 0.152711 7 C -0.150356 8 H 0.152715 9 H 0.138724 10 H 0.138720 11 C -0.140038 12 H 0.099381 13 H 0.090099 14 C -0.140043 15 H 0.099386 16 H 0.090099 17 C 0.321122 18 O -0.258673 19 C 0.321123 20 O -0.265265 21 O -0.265259 22 H 0.173270 23 H 0.173266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033623 2 C 0.055303 3 C 0.055300 4 C -0.033630 5 C 0.002359 7 C 0.002359 11 C 0.049443 14 C 0.049442 17 C 0.321122 18 O -0.258673 19 C 0.321123 20 O -0.265265 21 O -0.265259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0001 Z= -1.9279 Tot= 6.1662 N-N= 4.686203804115D+02 E-N=-8.394442222025D+02 KE=-4.711701335179D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RAM1|ZDO|C10H10O3|MTN113|16-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.7118372497,0.2754953425,0.1 815075007|C,0.9613058904,-0.3726903286,-0.784667559|C,-0.0896765019,1. 5648150382,0.7996389295|C,-1.1665400957,-0.7297515494,-0.6406632257|C, 0.8761182291,0.9208564042,-1.294631687|H,1.0752571774,1.1202274239,-2. 3585834146|C,0.3351065721,1.9181569898,-0.4791433828|H,0.1038153387,2. 9108641922,-0.8943932205|H,-0.6789398327,2.2767944255,1.4005280454|H,1 .2136844121,-1.2125158149,-1.4526560216|C,0.6331113021,0.5033996034,1. 5563642069|H,1.46487201,1.0029571296,2.1279847644|H,-0.0474993758,0.04 45438608,2.3219211419|C,1.2228075507,-0.5836083665,0.6674980956|H,2.33 96511301,-0.6095168621,0.8093582159|H,0.8387231942,-1.5889707006,0.986 2237505|C,-2.4591734876,1.2074429494,-0.7077272337|O,-2.3485282176,0.7 595372294,-2.0390142672|C,-1.5767760209,-0.4192774435,-2.038197558|O,- 3.1195917576,2.2187854032,-0.5321493366|O,-1.4010191428,-0.9494974625, -3.1234473876|H,-0.946894087,-1.7579660548,-0.3422789095|H,-1.99147248 77,0.1674783909,1.2325279328||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .0515048|RMSD=5.987e-009|RMSF=5.924e-006|Dipole=1.4757537,-0.6745733,1 .8034484|PG=C01 [X(C10H10O3)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 13:50:19 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7118372497,0.2754953425,0.1815075007 C,0,0.9613058904,-0.3726903286,-0.784667559 C,0,-0.0896765019,1.5648150382,0.7996389295 C,0,-1.1665400957,-0.7297515494,-0.6406632257 C,0,0.8761182291,0.9208564042,-1.294631687 H,0,1.0752571774,1.1202274239,-2.3585834146 C,0,0.3351065721,1.9181569898,-0.4791433828 H,0,0.1038153387,2.9108641922,-0.8943932205 H,0,-0.6789398327,2.2767944255,1.4005280454 H,0,1.2136844121,-1.2125158149,-1.4526560216 C,0,0.6331113021,0.5033996034,1.5563642069 H,0,1.46487201,1.0029571296,2.1279847644 H,0,-0.0474993758,0.0445438608,2.3219211419 C,0,1.2228075507,-0.5836083665,0.6674980956 H,0,2.3396511301,-0.6095168621,0.8093582159 H,0,0.8387231942,-1.5889707006,0.9862237505 C,0,-2.4591734876,1.2074429494,-0.7077272337 O,0,-2.3485282176,0.7595372294,-2.0390142672 C,0,-1.5767760209,-0.4192774435,-2.038197558 O,0,-3.1195917576,2.2187854032,-0.5321493366 O,0,-1.4010191428,-0.9494974625,-3.1234473876 H,0,-0.946894087,-1.7579660548,-0.3422789095 H,0,-1.9914724877,0.1674783909,1.2325279328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1624 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4085 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4892 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1624 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.393 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.393 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.3973 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.523 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1261 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.409 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 107.5766 calculate D2E/DX2 analytically ! ! A2 A(3,1,17) 100.0216 calculate D2E/DX2 analytically ! ! A3 A(3,1,23) 88.6231 calculate D2E/DX2 analytically ! ! A4 A(4,1,17) 106.9998 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 126.1469 calculate D2E/DX2 analytically ! ! A6 A(17,1,23) 120.5085 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 96.7497 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 98.0387 calculate D2E/DX2 analytically ! ! A9 A(4,2,14) 94.8411 calculate D2E/DX2 analytically ! ! A10 A(5,2,10) 119.9732 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 119.9196 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 116.2567 calculate D2E/DX2 analytically ! ! A13 A(1,3,7) 96.7524 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 98.0429 calculate D2E/DX2 analytically ! ! A15 A(1,3,11) 94.8362 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 119.9707 calculate D2E/DX2 analytically ! ! A17 A(7,3,11) 119.921 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 116.2572 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 107.5771 calculate D2E/DX2 analytically ! ! A20 A(1,4,19) 106.9984 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 126.1489 calculate D2E/DX2 analytically ! ! A22 A(2,4,19) 100.0291 calculate D2E/DX2 analytically ! ! A23 A(2,4,22) 88.6115 calculate D2E/DX2 analytically ! ! A24 A(19,4,22) 120.5107 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 120.7315 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 118.216 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 120.3279 calculate D2E/DX2 analytically ! ! A28 A(3,7,5) 118.2155 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 120.7326 calculate D2E/DX2 analytically ! ! A30 A(5,7,8) 120.3272 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 107.4561 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 110.0806 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 113.5606 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.44 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.0803 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.9427 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 113.559 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 107.4567 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 110.082 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 109.0816 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.9423 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.4389 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 109.0169 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 134.7614 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 116.2195 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 107.9649 calculate D2E/DX2 analytically ! ! A47 A(4,19,18) 109.0174 calculate D2E/DX2 analytically ! ! A48 A(4,19,21) 134.7617 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 116.2188 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,7) 57.5204 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) 179.1734 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,11) -63.417 calculate D2E/DX2 analytically ! ! D4 D(17,1,3,7) -54.036 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,9) 67.6171 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,11) -174.9734 calculate D2E/DX2 analytically ! ! D7 D(23,1,3,7) -174.7953 calculate D2E/DX2 analytically ! ! D8 D(23,1,3,9) -53.1423 calculate D2E/DX2 analytically ! ! D9 D(23,1,3,11) 64.2672 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,2) 0.0075 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,19) -106.7225 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,22) 101.5406 calculate D2E/DX2 analytically ! ! D13 D(17,1,4,2) 106.7294 calculate D2E/DX2 analytically ! ! D14 D(17,1,4,19) -0.0006 calculate D2E/DX2 analytically ! ! D15 D(17,1,4,22) -151.7374 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,2) -101.5398 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,19) 151.7302 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) -0.0067 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,18) 111.6866 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -68.8924 calculate D2E/DX2 analytically ! ! D21 D(4,1,17,18) -0.3191 calculate D2E/DX2 analytically ! ! D22 D(4,1,17,20) 179.1019 calculate D2E/DX2 analytically ! ! D23 D(23,1,17,18) -153.9658 calculate D2E/DX2 analytically ! ! D24 D(23,1,17,20) 25.4552 calculate D2E/DX2 analytically ! ! D25 D(5,2,4,1) -57.5327 calculate D2E/DX2 analytically ! ! D26 D(5,2,4,19) 54.0254 calculate D2E/DX2 analytically ! ! D27 D(5,2,4,22) 174.7853 calculate D2E/DX2 analytically ! ! D28 D(10,2,4,1) -179.1867 calculate D2E/DX2 analytically ! ! D29 D(10,2,4,19) -67.6287 calculate D2E/DX2 analytically ! ! D30 D(10,2,4,22) 53.1313 calculate D2E/DX2 analytically ! ! D31 D(14,2,4,1) 63.4039 calculate D2E/DX2 analytically ! ! D32 D(14,2,4,19) 174.9619 calculate D2E/DX2 analytically ! ! D33 D(14,2,4,22) -64.2781 calculate D2E/DX2 analytically ! ! D34 D(4,2,5,6) -104.3986 calculate D2E/DX2 analytically ! ! D35 D(4,2,5,7) 65.8804 calculate D2E/DX2 analytically ! ! D36 D(10,2,5,6) -1.0535 calculate D2E/DX2 analytically ! ! D37 D(10,2,5,7) 169.2255 calculate D2E/DX2 analytically ! ! D38 D(14,2,5,6) 156.0368 calculate D2E/DX2 analytically ! ! D39 D(14,2,5,7) -33.6841 calculate D2E/DX2 analytically ! ! D40 D(4,2,14,11) -68.4322 calculate D2E/DX2 analytically ! ! D41 D(4,2,14,15) 170.8388 calculate D2E/DX2 analytically ! ! D42 D(4,2,14,16) 55.3188 calculate D2E/DX2 analytically ! ! D43 D(5,2,14,11) 32.2191 calculate D2E/DX2 analytically ! ! D44 D(5,2,14,15) -88.5099 calculate D2E/DX2 analytically ! ! D45 D(5,2,14,16) 155.9701 calculate D2E/DX2 analytically ! ! D46 D(10,2,14,11) -169.8679 calculate D2E/DX2 analytically ! ! D47 D(10,2,14,15) 69.4031 calculate D2E/DX2 analytically ! ! D48 D(10,2,14,16) -46.1169 calculate D2E/DX2 analytically ! ! D49 D(1,3,7,5) -65.8837 calculate D2E/DX2 analytically ! ! D50 D(1,3,7,8) 104.3946 calculate D2E/DX2 analytically ! ! D51 D(9,3,7,5) -169.2348 calculate D2E/DX2 analytically ! ! D52 D(9,3,7,8) 1.0435 calculate D2E/DX2 analytically ! ! D53 D(11,3,7,5) 33.677 calculate D2E/DX2 analytically ! ! D54 D(11,3,7,8) -156.0446 calculate D2E/DX2 analytically ! ! D55 D(1,3,11,12) -170.8319 calculate D2E/DX2 analytically ! ! D56 D(1,3,11,13) -55.3117 calculate D2E/DX2 analytically ! ! D57 D(1,3,11,14) 68.4401 calculate D2E/DX2 analytically ! ! D58 D(7,3,11,12) 88.5164 calculate D2E/DX2 analytically ! ! D59 D(7,3,11,13) -155.9634 calculate D2E/DX2 analytically ! ! D60 D(7,3,11,14) -32.2117 calculate D2E/DX2 analytically ! ! D61 D(9,3,11,12) -69.3939 calculate D2E/DX2 analytically ! ! D62 D(9,3,11,13) 46.1264 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,14) 169.8781 calculate D2E/DX2 analytically ! ! D64 D(1,4,19,18) 0.3201 calculate D2E/DX2 analytically ! ! D65 D(1,4,19,21) -179.0999 calculate D2E/DX2 analytically ! ! D66 D(2,4,19,18) -111.6887 calculate D2E/DX2 analytically ! ! D67 D(2,4,19,21) 68.8914 calculate D2E/DX2 analytically ! ! D68 D(22,4,19,18) 153.9725 calculate D2E/DX2 analytically ! ! D69 D(22,4,19,21) -25.4475 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,3) 0.0032 calculate D2E/DX2 analytically ! ! D71 D(2,5,7,8) -170.3161 calculate D2E/DX2 analytically ! ! D72 D(6,5,7,3) 170.3229 calculate D2E/DX2 analytically ! ! D73 D(6,5,7,8) 0.0037 calculate D2E/DX2 analytically ! ! D74 D(3,11,14,2) -0.0038 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,15) 119.8061 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,16) -123.8308 calculate D2E/DX2 analytically ! ! D77 D(12,11,14,2) -119.8131 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,15) -0.0032 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,16) 116.3599 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,2) 123.823 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,15) -116.3671 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,16) -0.004 calculate D2E/DX2 analytically ! ! D83 D(1,17,18,19) 0.5195 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,19) -179.0222 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,4) -0.5199 calculate D2E/DX2 analytically ! ! D86 D(17,18,19,21) 179.021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711837 0.275495 0.181508 2 6 0 0.961306 -0.372690 -0.784668 3 6 0 -0.089677 1.564815 0.799639 4 6 0 -1.166540 -0.729752 -0.640663 5 6 0 0.876118 0.920856 -1.294632 6 1 0 1.075257 1.120227 -2.358583 7 6 0 0.335107 1.918157 -0.479143 8 1 0 0.103815 2.910864 -0.894393 9 1 0 -0.678940 2.276794 1.400528 10 1 0 1.213684 -1.212516 -1.452656 11 6 0 0.633111 0.503400 1.556364 12 1 0 1.464872 1.002957 2.127985 13 1 0 -0.047499 0.044544 2.321921 14 6 0 1.222808 -0.583608 0.667498 15 1 0 2.339651 -0.609517 0.809358 16 1 0 0.838723 -1.588971 0.986224 17 6 0 -2.459173 1.207443 -0.707727 18 8 0 -2.348528 0.759537 -2.039014 19 6 0 -1.576776 -0.419277 -2.038198 20 8 0 -3.119592 2.218785 -0.532149 21 8 0 -1.401019 -0.949497 -3.123447 22 1 0 -0.946894 -1.757966 -0.342279 23 1 0 -1.991472 0.167478 1.232528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915362 0.000000 3 C 2.162368 2.714501 0.000000 4 C 1.408487 2.162396 2.915329 0.000000 5 C 3.048441 1.393048 2.394454 2.706406 0.000000 6 H 3.864393 2.172326 3.395452 3.376289 1.100635 7 C 2.706432 2.394463 1.393045 3.048352 1.397256 8 H 3.376289 3.395447 2.172333 3.864229 2.171813 9 H 2.560876 3.805950 1.102367 3.666543 3.394210 10 H 3.666517 1.102366 3.805936 2.560832 2.165687 11 C 2.727811 2.521046 1.490523 3.096181 2.891626 12 H 3.795979 3.260296 2.120568 4.194284 3.473856 13 H 2.721163 3.292820 2.151824 3.260167 3.834116 14 C 3.096189 1.490522 2.521071 2.727934 2.496710 15 H 4.194282 2.120576 3.260283 3.796103 2.985087 16 H 3.260239 2.151841 3.292887 2.721415 3.391597 17 C 1.489220 3.768610 2.830969 2.329833 3.398641 18 O 2.360167 3.716225 3.716024 2.360183 3.313378 19 C 2.329816 2.831142 3.768475 1.489225 2.892324 20 O 2.503489 4.840789 3.373681 3.538369 4.269859 21 O 3.538353 3.373896 4.840660 2.503495 3.468162 22 H 2.234828 2.399151 3.616583 1.092933 3.377342 23 H 1.092935 3.616595 2.399327 2.234811 3.895791 6 7 8 9 10 6 H 0.000000 7 C 2.171822 0.000000 8 H 2.508771 1.100634 0.000000 9 H 4.306480 2.165658 2.506275 0.000000 10 H 2.506304 3.394221 4.306475 4.888555 0.000000 11 C 3.987830 2.496725 3.475953 2.211491 3.512212 12 H 4.504980 2.985143 3.824572 2.597650 4.218104 13 H 4.932018 3.391574 4.310843 2.496122 4.173514 14 C 3.475917 2.891648 3.987855 3.512247 2.211484 15 H 3.824469 3.473841 4.504977 4.218076 2.597714 16 H 4.310851 3.834172 4.932071 4.173618 2.496087 17 C 3.901940 2.892294 3.083083 2.959305 4.461054 18 O 3.457532 3.313230 3.457218 4.113398 4.113656 19 C 3.083181 3.398462 3.901605 4.460913 2.959519 20 O 4.705258 3.468159 3.316707 3.113742 5.603431 21 O 3.316734 4.269651 4.704849 5.603277 3.114064 22 H 4.054452 3.895656 4.817343 4.403234 2.489689 23 H 4.817535 3.377523 4.054650 2.490016 4.403138 11 12 13 14 15 11 C 0.000000 12 H 1.126114 0.000000 13 H 1.122433 1.800954 0.000000 14 C 1.522961 2.169978 2.178387 0.000000 15 H 2.169995 2.259223 2.900712 1.126115 0.000000 16 H 2.178382 2.900650 2.288634 1.122435 1.800943 17 C 3.896667 4.845741 4.043176 4.319270 5.350851 18 O 4.677876 5.653774 4.982339 4.678000 5.653898 19 C 4.319237 5.350836 4.643754 3.896853 4.845943 20 O 4.624632 5.438001 4.723431 5.305563 6.293033 21 O 5.305585 6.293088 5.698436 4.624890 5.438305 22 H 3.348886 4.420579 3.340047 2.665778 3.666958 23 H 2.665737 3.666904 2.231798 3.348878 4.420569 16 17 18 19 20 16 H 0.000000 17 C 4.643869 0.000000 18 O 4.982582 1.408967 0.000000 19 C 4.043506 2.279253 1.408973 0.000000 20 O 5.698484 1.220571 2.234857 3.407028 0.000000 21 O 4.723851 3.407020 2.234853 1.220570 4.439182 22 H 2.232019 3.348760 3.343847 2.250551 4.535550 23 H 3.340028 2.250525 3.343802 3.348716 2.931655 21 22 23 21 O 0.000000 22 H 2.931680 0.000000 23 H 4.535503 2.697869 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 -0.277357 -0.704237 -1.026136 2 6 0 1.303599 1.357257 0.296798 3 6 0 1.303378 -1.357244 0.297002 4 6 0 -0.277341 0.704250 -1.026141 5 6 0 0.846248 0.698752 1.436002 6 1 0 0.349194 1.254622 2.245536 7 6 0 0.846102 -0.698503 1.436096 8 1 0 0.348877 -1.254149 2.245676 9 1 0 1.153276 -2.444276 0.191911 10 1 0 1.153601 2.444279 0.191466 11 6 0 2.401674 -0.761613 -0.515788 12 1 0 3.376224 -1.129813 -0.088219 13 1 0 2.352355 -1.144503 -1.569742 14 6 0 2.401835 0.761348 -0.515867 15 1 0 3.376432 1.129410 -0.088284 16 1 0 2.352671 1.144132 -1.569868 17 6 0 -1.467027 -1.139620 -0.243255 18 8 0 -2.155021 0.000007 0.218376 19 6 0 -1.467021 1.139633 -0.243267 20 8 0 -1.949458 -2.219586 0.057953 21 8 0 -1.949474 2.219595 0.057918 22 1 0 0.142281 1.348948 -1.802534 23 1 0 0.142171 -1.348921 -1.802593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578003 0.8580769 0.6509363 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6203804115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\endo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047951166E-01 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206889 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206900 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150353 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.150356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861276 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861280 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900619 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909901 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140043 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900614 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909901 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678878 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258673 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678877 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265265 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265259 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826730 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826734 Mulliken charges: 1 1 C -0.206889 2 C -0.083417 3 C -0.083424 4 C -0.206900 5 C -0.150353 6 H 0.152711 7 C -0.150356 8 H 0.152715 9 H 0.138724 10 H 0.138720 11 C -0.140038 12 H 0.099381 13 H 0.090099 14 C -0.140043 15 H 0.099386 16 H 0.090099 17 C 0.321122 18 O -0.258673 19 C 0.321123 20 O -0.265265 21 O -0.265259 22 H 0.173270 23 H 0.173266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033623 2 C 0.055303 3 C 0.055300 4 C -0.033630 5 C 0.002359 7 C 0.002359 11 C 0.049443 14 C 0.049442 17 C 0.321122 18 O -0.258673 19 C 0.321123 20 O -0.265265 21 O -0.265259 APT charges: 1 1 C -0.150694 2 C -0.066475 3 C -0.066527 4 C -0.150714 5 C -0.189012 6 H 0.147448 7 C -0.188985 8 H 0.147447 9 H 0.098175 10 H 0.098162 11 C -0.041901 12 H 0.050503 13 H 0.036079 14 C -0.041918 15 H 0.050510 16 H 0.036081 17 C 1.115008 18 O -0.809755 19 C 1.115015 20 O -0.711020 21 O -0.711017 22 H 0.116793 23 H 0.116794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033901 2 C 0.031687 3 C 0.031648 4 C -0.033920 5 C -0.041564 7 C -0.041538 11 C 0.044681 14 C 0.044673 17 C 1.115008 18 O -0.809755 19 C 1.115015 20 O -0.711020 21 O -0.711017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0001 Z= -1.9279 Tot= 6.1662 N-N= 4.686203804115D+02 E-N=-8.394442221972D+02 KE=-4.711701335212D+01 Exact polarizability: 98.589 0.002 121.595 0.849 0.000 82.627 Approx polarizability: 66.325 0.003 116.029 0.816 -0.001 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3923 -1.8317 -0.6423 -0.3024 -0.0104 0.4863 Low frequencies --- 1.4838 62.4287 111.7296 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5153788 23.5756423 8.9855044 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3923 62.4287 111.7296 Red. masses -- 6.7019 4.3327 6.8008 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5619 1.5334 3.4376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 2 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 3 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 4 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 5 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 8 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 9 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 10 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 11 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 12 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 13 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 14 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 15 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 16 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 17 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 18 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 19 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 20 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 21 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 22 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.6105 166.3998 188.0375 Red. masses -- 7.1835 15.5216 2.2254 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2323 0.9935 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 2 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.02 3 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 4 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 5 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 7 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 8 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 9 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 10 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 11 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 12 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 13 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 14 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 15 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 16 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 17 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 18 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 19 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 20 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 22 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 23 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.7735 241.4384 340.3360 Red. masses -- 4.0735 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6964 0.6169 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.07 0.00 -0.07 0.01 0.09 0.00 0.14 2 6 0.10 0.00 -0.09 0.16 0.08 0.15 0.08 0.03 0.07 3 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 4 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 0.09 0.00 0.14 5 6 -0.09 0.00 -0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 6 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 7 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 -0.15 0.00 -0.05 8 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 9 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 10 1 0.14 0.00 -0.11 0.16 0.08 0.20 0.21 0.06 0.15 11 6 0.22 0.00 0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 12 1 0.15 -0.01 0.22 -0.09 0.13 0.35 0.03 0.00 -0.33 13 1 0.36 0.00 0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 14 6 0.22 0.00 0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 15 1 0.15 0.01 0.21 0.09 0.13 -0.35 0.03 0.00 -0.33 16 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 -0.28 -0.01 -0.11 17 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 18 8 -0.07 0.00 0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 19 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 20 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 21 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 22 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 0.07 0.00 0.13 23 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 10 11 12 A A A Frequencies -- 392.2928 447.5319 492.3787 Red. masses -- 10.8482 7.7056 2.1133 Frc consts -- 0.9836 0.9093 0.3019 IR Inten -- 18.4972 0.2206 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 2 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 3 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 4 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 5 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 6 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 0.53 0.06 0.26 7 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 8 1 -0.07 0.00 0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 9 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 10 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 11 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 12 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 13 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 14 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 15 1 0.01 0.00 -0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 16 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 17 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 0.01 0.02 18 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 19 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 20 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 21 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 22 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 23 1 0.20 0.01 -0.11 0.09 -0.18 0.37 0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6555 583.2009 600.5893 Red. masses -- 6.4143 5.5390 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8650 0.8276 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 2 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 3 6 0.04 0.02 -0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 4 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 5 6 -0.01 0.06 0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 6 1 0.05 0.02 0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 7 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 8 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 9 1 -0.03 0.02 0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 10 1 0.03 0.02 -0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 11 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 12 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 13 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 14 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 15 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 16 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 17 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 18 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 19 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 20 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 21 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 22 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 0.00 0.06 23 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8656 698.3305 732.3170 Red. masses -- 7.2713 12.1326 5.9013 Frc consts -- 1.9686 3.4860 1.8647 IR Inten -- 6.6320 1.3954 5.9397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 2 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 3 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 4 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 5 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 7 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 8 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 9 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 10 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 11 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 12 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 13 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 14 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 15 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 16 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 17 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 18 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 19 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 20 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 21 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 22 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 23 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 19 20 21 A A A Frequencies -- 773.3625 800.3317 801.8279 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2936 0.9170 62.5669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 5 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 6 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 7 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 8 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 9 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 10 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 11 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 12 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 14 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 15 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 16 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 17 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.6783 895.8479 974.0181 Red. masses -- 1.5251 1.1396 1.5960 Frc consts -- 0.6953 0.5388 0.8921 IR Inten -- 1.6584 15.7553 0.1915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 2 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 3 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 4 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 5 6 0.01 0.04 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 6 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 7 6 -0.01 0.04 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 8 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 9 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.32 0.01 0.14 10 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 11 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 12 1 -0.15 0.02 0.20 -0.01 0.11 0.09 0.12 -0.03 -0.14 13 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 14 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 15 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 -0.12 -0.03 0.14 16 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 17 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 19 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.02 0.06 -0.01 -0.35 -0.09 -0.31 0.30 0.15 0.31 23 1 0.01 0.06 0.00 -0.35 0.09 -0.31 -0.30 0.15 -0.31 25 26 27 A A A Frequencies -- 980.7735 982.9173 995.1628 Red. masses -- 1.3121 1.4264 1.8993 Frc consts -- 0.7436 0.8119 1.1083 IR Inten -- 1.7849 6.1710 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 -0.01 0.04 2 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 -0.12 0.00 3 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 -0.12 0.00 4 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 -0.01 -0.04 5 6 0.05 0.00 0.00 0.11 0.02 0.07 -0.04 0.06 0.08 6 1 -0.19 -0.01 -0.15 -0.49 -0.03 -0.26 -0.10 0.08 0.02 7 6 0.05 0.00 0.00 -0.11 0.02 -0.07 0.04 0.06 -0.08 8 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 0.10 0.08 -0.02 9 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 -0.26 -0.06 -0.14 10 1 0.38 0.05 0.23 0.20 0.03 0.14 0.26 -0.06 0.14 11 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 0.04 0.08 12 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 0.11 0.13 -0.14 13 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 -0.24 0.06 0.08 14 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 0.04 -0.08 15 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 -0.11 0.13 0.14 16 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 0.24 0.06 -0.08 17 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 0.33 0.15 0.31 23 1 0.24 -0.18 0.27 0.22 -0.11 0.22 -0.33 0.15 -0.31 28 29 30 A A A Frequencies -- 1058.7496 1060.4076 1071.3793 Red. masses -- 2.1777 1.6521 1.9843 Frc consts -- 1.4383 1.0946 1.3419 IR Inten -- 1.7678 2.3288 7.1556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 2 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 3 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 4 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 5 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 6 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 7 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 8 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 9 1 0.25 0.09 -0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 10 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 11 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 12 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 13 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 14 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 15 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 16 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 17 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 18 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 19 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 20 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 21 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 22 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 23 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0737 1099.5517 1099.7130 Red. masses -- 1.6000 2.3297 1.7799 Frc consts -- 1.1284 1.6595 1.2682 IR Inten -- 5.1820 7.7847 13.9724 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 0.04 -0.02 0.01 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 4 6 0.11 0.03 -0.06 -0.12 0.01 0.10 -0.04 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 1 0.02 0.03 -0.01 0.00 -0.02 0.01 -0.14 -0.34 0.19 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 8 1 0.02 -0.03 -0.01 0.01 0.01 0.00 0.14 -0.34 -0.19 9 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 -0.05 0.11 -0.16 10 1 -0.03 -0.03 -0.16 -0.03 0.00 0.06 0.05 0.11 0.16 11 6 -0.03 0.03 0.02 0.01 -0.02 0.00 -0.10 -0.01 0.02 12 1 0.05 0.19 -0.01 -0.01 -0.03 0.04 -0.23 -0.18 0.22 13 1 -0.06 -0.05 0.05 -0.01 -0.04 0.01 -0.08 -0.25 0.10 14 6 -0.03 -0.03 0.02 0.01 0.02 -0.01 0.10 -0.01 -0.02 15 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 0.23 -0.18 -0.22 16 1 -0.06 0.05 0.05 -0.01 0.03 0.00 0.08 -0.25 -0.10 17 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 18 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 0.06 0.00 19 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 20 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 -0.02 0.00 21 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 -0.02 0.00 22 1 -0.27 0.55 0.16 -0.42 0.43 0.28 0.02 0.12 0.14 23 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 -0.01 0.13 -0.14 34 35 36 A A A Frequencies -- 1165.4712 1170.7418 1182.0222 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0063 IR Inten -- 1.6782 1.5642 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 3 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 7 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 8 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 9 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 10 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 11 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 12 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 13 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 14 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 15 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 16 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 23 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5466 1204.1010 1208.8902 Red. masses -- 1.4138 1.1515 3.0530 Frc consts -- 1.2026 0.9836 2.6288 IR Inten -- 1.1204 33.6620 233.4391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 2 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 3 6 -0.03 -0.08 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 4 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 5 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 6 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.15 0.08 7 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 8 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.15 -0.08 9 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 10 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 11 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 12 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 13 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 14 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 15 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 16 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 17 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 18 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 19 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 22 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.32 -0.33 -0.16 23 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4288 1306.5634 1335.6814 Red. masses -- 1.1164 2.8467 1.3215 Frc consts -- 1.0121 2.8632 1.3891 IR Inten -- 2.6925 10.9511 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 2 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 4 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 5 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 6 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 7 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 8 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 9 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 10 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 11 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 12 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 13 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 14 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 15 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 16 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 17 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 22 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 23 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4332 1391.4712 1403.8618 Red. masses -- 1.1134 8.0348 1.4304 Frc consts -- 1.2700 9.1659 1.6610 IR Inten -- 2.6927 207.5462 10.5675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 2 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 3 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 4 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 8 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 9 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 10 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 11 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 12 1 0.07 -0.25 -0.41 -0.02 0.07 0.12 0.11 -0.17 -0.42 13 1 0.44 -0.24 0.08 -0.13 0.05 -0.01 0.48 -0.12 0.03 14 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 15 1 -0.07 -0.25 0.41 -0.03 -0.09 0.16 0.11 0.17 -0.42 16 1 -0.43 -0.24 -0.08 -0.17 -0.07 -0.02 0.48 0.12 0.03 17 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 18 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 20 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 23 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2538 1441.4213 1480.0547 Red. masses -- 2.1082 2.3169 5.6595 Frc consts -- 2.4633 2.8362 7.3044 IR Inten -- 1.5023 3.1193 98.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 2 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 3 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 5 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 6 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 7 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 8 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 9 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 10 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 11 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 12 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 13 1 0.21 -0.38 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 14 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 15 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 16 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 23 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 49 50 51 A A A Frequencies -- 1544.9512 1672.4887 1695.4020 Red. masses -- 4.5389 9.5413 8.4345 Frc consts -- 6.3831 15.7247 14.2841 IR Inten -- 2.8047 13.5494 18.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 0.00 2 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 -0.21 -0.13 0.34 3 6 -0.15 0.01 0.23 -0.12 0.13 0.17 0.21 -0.13 -0.34 4 6 -0.01 0.06 0.00 0.01 0.33 0.03 0.02 0.00 0.00 5 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 6 1 0.13 0.15 -0.32 0.02 0.02 0.06 0.04 -0.30 0.00 7 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 8 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 9 1 0.19 0.05 -0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 10 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 0.11 -0.15 -0.08 11 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 12 1 0.05 0.09 -0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 13 1 0.10 0.13 -0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 14 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 15 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 16 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 0.14 -0.05 -0.04 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 23 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3421 2175.7695 2985.5568 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1664 35.9177 5.7043 IR Inten -- 616.8059 199.7758 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 17 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 20 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0756 3078.3687 3079.2597 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8567 5.8770 IR Inten -- 11.2906 6.3406 2.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 12 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 13 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 14 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 15 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 16 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4585 3165.4254 3179.4910 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4200 IR Inten -- 49.6500 10.5118 46.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 -0.03 -0.04 6 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 -0.31 0.35 0.51 7 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.03 0.04 8 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 0.31 0.35 -0.51 9 1 0.10 0.68 0.07 0.09 0.67 0.07 0.02 0.16 0.02 10 1 -0.09 0.67 -0.07 0.10 -0.67 0.07 -0.02 0.16 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8613 3220.1408 3226.9515 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6017 6.6718 IR Inten -- 73.8579 52.8123 86.2446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 7 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 9 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 10 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.02 -0.27 -0.42 0.50 0.27 0.42 -0.50 23 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839202103.239592772.53105 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85808 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.9 (Joules/Mol) 116.08866 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.75 163.46 239.41 270.54 (Kelvin) 319.08 347.38 489.67 564.42 643.90 708.42 790.83 839.10 864.11 975.30 1004.74 1053.64 1112.69 1151.50 1153.65 1265.66 1288.92 1401.39 1411.11 1414.20 1431.82 1523.30 1525.69 1541.47 1574.13 1582.01 1582.24 1676.85 1684.43 1700.66 1728.76 1732.43 1739.32 1784.70 1879.85 1921.75 2001.96 2002.01 2019.84 2026.16 2073.88 2129.47 2222.84 2406.34 2439.30 3020.48 3130.44 4295.54 4327.94 4429.08 4430.36 4552.94 4554.34 4574.57 4589.49 4633.06 4642.86 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340045D-68 -68.468463 -157.654462 Total V=0 0.421707D+17 16.625011 38.280503 Vib (Bot) 0.351634D-82 -82.453909 -189.857143 Vib (Bot) 1 0.330687D+01 0.519416 1.196001 Vib (Bot) 2 0.183242D+01 0.263026 0.605639 Vib (Bot) 3 0.180135D+01 0.255598 0.588536 Vib (Bot) 4 0.121250D+01 0.083683 0.192688 Vib (Bot) 5 0.106512D+01 0.027399 0.063088 Vib (Bot) 6 0.891253D+00 -0.049999 -0.115127 Vib (Bot) 7 0.811603D+00 -0.090656 -0.208744 Vib (Bot) 8 0.545477D+00 -0.263223 -0.606094 Vib (Bot) 9 0.456893D+00 -0.340185 -0.783305 Vib (Bot) 10 0.383951D+00 -0.415724 -0.957240 Vib (Bot) 11 0.336045D+00 -0.473602 -1.090510 Vib (Bot) 12 0.285605D+00 -0.544234 -1.253145 Vib (Bot) 13 0.260448D+00 -0.584279 -1.345353 Vib (Bot) 14 0.248471D+00 -0.604724 -1.392428 Vib (V=0) 0.436079D+03 2.639565 6.077823 Vib (V=0) 1 0.384445D+01 0.584834 1.346631 Vib (V=0) 2 0.239941D+01 0.380105 0.875225 Vib (V=0) 3 0.236945D+01 0.374648 0.862660 Vib (V=0) 4 0.181155D+01 0.258051 0.594184 Vib (V=0) 5 0.167664D+01 0.224440 0.516792 Vib (V=0) 6 0.152193D+01 0.182393 0.419976 Vib (V=0) 7 0.145326D+01 0.162342 0.373807 Vib (V=0) 8 0.123996D+01 0.093409 0.215082 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053236 0.122582 Vib (V=0) 11 0.110243D+01 0.042352 0.097520 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015131 13.850350 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000539 -0.000002345 0.000012082 2 6 0.000012628 0.000003926 -0.000008529 3 6 0.000002957 0.000012748 0.000003358 4 6 0.000006495 -0.000005311 0.000005132 5 6 -0.000015383 0.000011539 -0.000003937 6 1 0.000001023 0.000000238 0.000003148 7 6 0.000002349 -0.000010111 -0.000019305 8 1 0.000004674 -0.000000036 0.000003367 9 1 -0.000005498 -0.000004358 0.000000373 10 1 -0.000001074 0.000000193 -0.000001358 11 6 -0.000001530 -0.000004943 0.000009299 12 1 0.000001708 -0.000002161 -0.000000232 13 1 0.000003121 0.000001310 0.000003531 14 6 -0.000010023 -0.000009254 0.000006460 15 1 -0.000001086 0.000003164 0.000001430 16 1 0.000002715 -0.000000388 -0.000001038 17 6 -0.000001302 0.000001183 -0.000008532 18 8 0.000005702 -0.000000483 -0.000000849 19 6 -0.000002264 0.000006735 -0.000003184 20 8 0.000001728 -0.000008275 -0.000004375 21 8 -0.000004316 0.000003836 0.000005956 22 1 -0.000006181 0.000000578 -0.000000964 23 1 0.000003018 0.000002215 -0.000001834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019305 RMS 0.000005924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011376 RMS 0.000002954 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37231 0.37825 0.38936 0.39522 0.40345 Eigenvalues --- 0.40587 0.44244 0.49745 0.53871 0.60800 Eigenvalues --- 0.67285 1.17460 1.18354 Eigenvectors required to have negative eigenvalues: R1 R5 R2 D15 D17 1 0.57044 0.57039 -0.14524 -0.13515 0.13512 R15 R9 R6 D39 D53 1 0.12684 -0.12595 -0.12594 0.11273 -0.11273 Angle between quadratic step and forces= 66.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08628 0.00000 0.00000 0.00004 0.00004 4.08632 R2 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R3 2.81422 0.00001 0.00000 0.00002 0.00002 2.81424 R4 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R5 4.08634 0.00000 0.00000 -0.00002 -0.00002 4.08632 R6 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R7 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R8 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R9 2.63247 0.00001 0.00000 0.00001 0.00001 2.63249 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R12 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R13 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R14 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R15 2.64043 -0.00001 0.00000 -0.00003 -0.00003 2.64040 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R19 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R20 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R21 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R22 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R23 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R24 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R25 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 1.87757 0.00000 0.00000 0.00001 0.00001 1.87757 A2 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A3 1.54677 0.00000 0.00000 -0.00005 -0.00005 1.54671 A4 1.86750 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A5 2.20168 0.00000 0.00000 0.00003 0.00003 2.20170 A6 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A7 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A8 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A9 1.65529 0.00000 0.00000 -0.00009 -0.00009 1.65520 A10 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A11 2.09299 0.00000 0.00000 0.00003 0.00003 2.09302 A12 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A13 1.68865 0.00000 0.00000 -0.00004 -0.00004 1.68861 A14 1.71117 0.00000 0.00000 -0.00008 -0.00008 1.71110 A15 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A16 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 A17 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A18 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A19 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A20 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A21 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A22 1.74584 0.00000 0.00000 -0.00012 -0.00012 1.74572 A23 1.54656 0.00000 0.00000 0.00015 0.00015 1.54671 A24 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A25 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A26 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A27 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A28 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A29 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A30 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A31 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A32 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A33 1.98201 -0.00001 0.00000 -0.00001 -0.00001 1.98199 A34 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A35 1.90381 0.00000 0.00000 -0.00004 -0.00004 1.90377 A36 1.91886 0.00000 0.00000 0.00003 0.00003 1.91890 A37 1.98198 0.00000 0.00000 0.00002 0.00002 1.98199 A38 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A39 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A40 1.90383 0.00000 0.00000 -0.00006 -0.00006 1.90377 A41 1.91885 0.00000 0.00000 0.00004 0.00004 1.91890 A42 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A43 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A46 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A47 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 D1 1.00392 0.00000 0.00000 0.00010 0.00010 1.00402 D2 3.12717 0.00000 0.00000 0.00011 0.00011 3.12728 D3 -1.10684 0.00000 0.00000 0.00010 0.00010 -1.10674 D4 -0.94311 0.00000 0.00000 0.00012 0.00012 -0.94299 D5 1.18014 0.00000 0.00000 0.00013 0.00013 1.18027 D6 -3.05386 0.00000 0.00000 0.00012 0.00012 -3.05374 D7 -3.05075 0.00000 0.00000 0.00011 0.00011 -3.05064 D8 -0.92751 0.00000 0.00000 0.00012 0.00012 -0.92739 D9 1.12168 0.00000 0.00000 0.00011 0.00011 1.12178 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86265 D12 1.77222 0.00000 0.00000 0.00006 0.00006 1.77228 D13 1.86278 0.00000 0.00000 -0.00012 -0.00012 1.86266 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D16 -1.77220 0.00000 0.00000 -0.00008 -0.00008 -1.77228 D17 2.64819 0.00000 0.00000 0.00006 0.00006 2.64825 D18 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D19 1.94930 0.00000 0.00000 -0.00009 -0.00009 1.94921 D20 -1.20240 0.00000 0.00000 -0.00014 -0.00014 -1.20254 D21 -0.00557 0.00000 0.00000 -0.00009 -0.00009 -0.00566 D22 3.12592 0.00000 0.00000 -0.00014 -0.00014 3.12578 D23 -2.68721 0.00000 0.00000 -0.00014 -0.00014 -2.68735 D24 0.44428 0.00000 0.00000 -0.00019 -0.00019 0.44409 D25 -1.00413 0.00000 0.00000 0.00011 0.00011 -1.00402 D26 0.94292 0.00000 0.00000 0.00007 0.00007 0.94299 D27 3.05058 0.00000 0.00000 0.00007 0.00007 3.05064 D28 -3.12740 0.00000 0.00000 0.00012 0.00012 -3.12728 D29 -1.18034 0.00000 0.00000 0.00007 0.00007 -1.18027 D30 0.92732 0.00000 0.00000 0.00007 0.00007 0.92739 D31 1.10661 0.00000 0.00000 0.00013 0.00013 1.10674 D32 3.05366 0.00000 0.00000 0.00008 0.00008 3.05374 D33 -1.12187 0.00000 0.00000 0.00008 0.00008 -1.12178 D34 -1.82210 0.00000 0.00000 -0.00006 -0.00006 -1.82216 D35 1.14983 0.00000 0.00000 0.00003 0.00003 1.14986 D36 -0.01839 0.00000 0.00000 -0.00006 -0.00006 -0.01845 D37 2.95354 0.00000 0.00000 0.00003 0.00003 2.95357 D38 2.72336 0.00000 0.00000 0.00003 0.00003 2.72339 D39 -0.58790 0.00000 0.00000 0.00012 0.00012 -0.58778 D40 -1.19437 0.00000 0.00000 -0.00009 -0.00009 -1.19446 D41 2.98170 0.00000 0.00000 -0.00002 -0.00002 2.98168 D42 0.96549 0.00000 0.00000 -0.00001 -0.00001 0.96548 D43 0.56233 0.00000 0.00000 -0.00013 -0.00013 0.56220 D44 -1.54479 0.00000 0.00000 -0.00005 -0.00005 -1.54484 D45 2.72219 0.00000 0.00000 -0.00005 -0.00005 2.72214 D46 -2.96475 0.00000 0.00000 -0.00004 -0.00004 -2.96480 D47 1.21131 0.00000 0.00000 0.00003 0.00003 1.21134 D48 -0.80489 0.00000 0.00000 0.00003 0.00003 -0.80486 D49 -1.14989 0.00000 0.00000 0.00003 0.00003 -1.14986 D50 1.82203 0.00000 0.00000 0.00013 0.00013 1.82216 D51 -2.95371 0.00000 0.00000 0.00013 0.00013 -2.95357 D52 0.01821 0.00000 0.00000 0.00024 0.00024 0.01845 D53 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D54 -2.72349 0.00000 0.00000 0.00011 0.00011 -2.72339 D55 -2.98158 0.00000 0.00000 -0.00010 -0.00010 -2.98168 D56 -0.96537 0.00000 0.00000 -0.00011 -0.00011 -0.96548 D57 1.19451 0.00000 0.00000 -0.00005 -0.00005 1.19446 D58 1.54490 0.00000 0.00000 -0.00006 -0.00006 1.54484 D59 -2.72208 0.00000 0.00000 -0.00007 -0.00007 -2.72214 D60 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D61 -1.21115 0.00000 0.00000 -0.00019 -0.00019 -1.21134 D62 0.80506 0.00000 0.00000 -0.00020 -0.00020 0.80486 D63 2.96493 0.00000 0.00000 -0.00014 -0.00014 2.96480 D64 0.00559 0.00000 0.00000 0.00007 0.00007 0.00566 D65 -3.12588 0.00000 0.00000 0.00011 0.00011 -3.12578 D66 -1.94934 0.00000 0.00000 0.00012 0.00012 -1.94921 D67 1.20238 0.00000 0.00000 0.00016 0.00016 1.20254 D68 2.68733 0.00000 0.00000 0.00002 0.00002 2.68735 D69 -0.44414 0.00000 0.00000 0.00006 0.00006 -0.44409 D70 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D71 -2.97258 0.00000 0.00000 -0.00016 -0.00016 -2.97273 D72 2.97270 0.00000 0.00000 0.00004 0.00004 2.97273 D73 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D74 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D75 2.09101 0.00000 0.00000 0.00002 0.00002 2.09103 D76 -2.16126 0.00000 0.00000 0.00001 0.00001 -2.16125 D77 -2.09113 0.00000 0.00000 0.00010 0.00010 -2.09103 D78 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D79 2.03086 0.00000 0.00000 0.00004 0.00004 2.03091 D80 2.16112 0.00000 0.00000 0.00013 0.00013 2.16125 D81 -2.03099 0.00000 0.00000 0.00008 0.00008 -2.03091 D82 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D83 0.00907 0.00000 0.00000 0.00014 0.00014 0.00921 D84 -3.12453 0.00000 0.00000 0.00018 0.00018 -3.12435 D85 -0.00907 0.00000 0.00000 -0.00013 -0.00013 -0.00921 D86 3.12451 0.00000 0.00000 -0.00016 -0.00016 3.12435 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-7.370744D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1624 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4085 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4892 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,5) 1.393 -DE/DX = 0.0 ! ! R7 R(2,10) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,14) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,7) 1.393 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,11) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,19) 1.4892 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0929 -DE/DX = 0.0 ! ! R14 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3973 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1006 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1261 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1224 -DE/DX = 0.0 ! ! R19 R(11,14) 1.523 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1261 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R22 R(17,18) 1.409 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2206 -DE/DX = 0.0 ! ! R24 R(18,19) 1.409 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2206 -DE/DX = 0.0 ! ! A1 A(3,1,4) 107.5766 -DE/DX = 0.0 ! ! A2 A(3,1,17) 100.0216 -DE/DX = 0.0 ! ! A3 A(3,1,23) 88.6231 -DE/DX = 0.0 ! ! A4 A(4,1,17) 106.9998 -DE/DX = 0.0 ! ! A5 A(4,1,23) 126.1469 -DE/DX = 0.0 ! ! A6 A(17,1,23) 120.5085 -DE/DX = 0.0 ! ! A7 A(4,2,5) 96.7497 -DE/DX = 0.0 ! ! A8 A(4,2,10) 98.0387 -DE/DX = 0.0 ! ! A9 A(4,2,14) 94.8411 -DE/DX = 0.0 ! ! A10 A(5,2,10) 119.9732 -DE/DX = 0.0 ! ! A11 A(5,2,14) 119.9196 -DE/DX = 0.0 ! ! A12 A(10,2,14) 116.2567 -DE/DX = 0.0 ! ! A13 A(1,3,7) 96.7524 -DE/DX = 0.0 ! ! A14 A(1,3,9) 98.0429 -DE/DX = 0.0 ! ! A15 A(1,3,11) 94.8362 -DE/DX = 0.0 ! ! A16 A(7,3,9) 119.9707 -DE/DX = 0.0 ! ! A17 A(7,3,11) 119.921 -DE/DX = 0.0 ! ! A18 A(9,3,11) 116.2572 -DE/DX = 0.0 ! ! A19 A(1,4,2) 107.5771 -DE/DX = 0.0 ! ! A20 A(1,4,19) 106.9984 -DE/DX = 0.0 ! ! A21 A(1,4,22) 126.1489 -DE/DX = 0.0 ! ! A22 A(2,4,19) 100.0291 -DE/DX = 0.0 ! ! A23 A(2,4,22) 88.6115 -DE/DX = 0.0 ! ! A24 A(19,4,22) 120.5107 -DE/DX = 0.0 ! ! A25 A(2,5,6) 120.7315 -DE/DX = 0.0 ! ! A26 A(2,5,7) 118.216 -DE/DX = 0.0 ! ! A27 A(6,5,7) 120.3279 -DE/DX = 0.0 ! ! A28 A(3,7,5) 118.2155 -DE/DX = 0.0 ! ! A29 A(3,7,8) 120.7326 -DE/DX = 0.0 ! ! A30 A(5,7,8) 120.3272 -DE/DX = 0.0 ! ! A31 A(3,11,12) 107.4561 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.0806 -DE/DX = 0.0 ! ! A33 A(3,11,14) 113.5606 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.44 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.0803 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.9427 -DE/DX = 0.0 ! ! A37 A(2,14,11) 113.559 -DE/DX = 0.0 ! ! A38 A(2,14,15) 107.4567 -DE/DX = 0.0 ! ! A39 A(2,14,16) 110.082 -DE/DX = 0.0 ! ! A40 A(11,14,15) 109.0816 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.9423 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.4389 -DE/DX = 0.0 ! ! A43 A(1,17,18) 109.0169 -DE/DX = 0.0 ! ! A44 A(1,17,20) 134.7614 -DE/DX = 0.0 ! ! A45 A(18,17,20) 116.2195 -DE/DX = 0.0 ! ! A46 A(17,18,19) 107.9649 -DE/DX = 0.0 ! ! A47 A(4,19,18) 109.0174 -DE/DX = 0.0 ! ! A48 A(4,19,21) 134.7617 -DE/DX = 0.0 ! ! A49 A(18,19,21) 116.2188 -DE/DX = 0.0 ! ! D1 D(4,1,3,7) 57.5204 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) 179.1734 -DE/DX = 0.0 ! ! D3 D(4,1,3,11) -63.417 -DE/DX = 0.0 ! ! D4 D(17,1,3,7) -54.036 -DE/DX = 0.0 ! ! D5 D(17,1,3,9) 67.6171 -DE/DX = 0.0 ! ! D6 D(17,1,3,11) -174.9734 -DE/DX = 0.0 ! ! D7 D(23,1,3,7) -174.7953 -DE/DX = 0.0 ! ! D8 D(23,1,3,9) -53.1423 -DE/DX = 0.0 ! ! D9 D(23,1,3,11) 64.2672 -DE/DX = 0.0 ! ! D10 D(3,1,4,2) 0.0075 -DE/DX = 0.0 ! ! D11 D(3,1,4,19) -106.7225 -DE/DX = 0.0 ! ! D12 D(3,1,4,22) 101.5406 -DE/DX = 0.0 ! ! D13 D(17,1,4,2) 106.7294 -DE/DX = 0.0 ! ! D14 D(17,1,4,19) -0.0006 -DE/DX = 0.0 ! ! D15 D(17,1,4,22) -151.7374 -DE/DX = 0.0 ! ! D16 D(23,1,4,2) -101.5398 -DE/DX = 0.0 ! ! D17 D(23,1,4,19) 151.7302 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) -0.0067 -DE/DX = 0.0 ! ! D19 D(3,1,17,18) 111.6866 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -68.8924 -DE/DX = 0.0 ! ! D21 D(4,1,17,18) -0.3191 -DE/DX = 0.0 ! ! D22 D(4,1,17,20) 179.1019 -DE/DX = 0.0 ! ! D23 D(23,1,17,18) -153.9658 -DE/DX = 0.0 ! ! D24 D(23,1,17,20) 25.4552 -DE/DX = 0.0 ! ! D25 D(5,2,4,1) -57.5327 -DE/DX = 0.0 ! ! D26 D(5,2,4,19) 54.0254 -DE/DX = 0.0 ! ! D27 D(5,2,4,22) 174.7853 -DE/DX = 0.0 ! ! D28 D(10,2,4,1) -179.1867 -DE/DX = 0.0 ! ! D29 D(10,2,4,19) -67.6287 -DE/DX = 0.0 ! ! D30 D(10,2,4,22) 53.1313 -DE/DX = 0.0 ! ! D31 D(14,2,4,1) 63.4039 -DE/DX = 0.0 ! ! D32 D(14,2,4,19) 174.9619 -DE/DX = 0.0 ! ! D33 D(14,2,4,22) -64.2781 -DE/DX = 0.0 ! ! D34 D(4,2,5,6) -104.3986 -DE/DX = 0.0 ! ! D35 D(4,2,5,7) 65.8804 -DE/DX = 0.0 ! ! D36 D(10,2,5,6) -1.0535 -DE/DX = 0.0 ! ! D37 D(10,2,5,7) 169.2255 -DE/DX = 0.0 ! ! D38 D(14,2,5,6) 156.0368 -DE/DX = 0.0 ! ! D39 D(14,2,5,7) -33.6841 -DE/DX = 0.0 ! ! D40 D(4,2,14,11) -68.4322 -DE/DX = 0.0 ! ! D41 D(4,2,14,15) 170.8388 -DE/DX = 0.0 ! ! D42 D(4,2,14,16) 55.3188 -DE/DX = 0.0 ! ! D43 D(5,2,14,11) 32.2191 -DE/DX = 0.0 ! ! D44 D(5,2,14,15) -88.5099 -DE/DX = 0.0 ! ! D45 D(5,2,14,16) 155.9701 -DE/DX = 0.0 ! ! D46 D(10,2,14,11) -169.8679 -DE/DX = 0.0 ! ! D47 D(10,2,14,15) 69.4031 -DE/DX = 0.0 ! ! D48 D(10,2,14,16) -46.1169 -DE/DX = 0.0 ! ! D49 D(1,3,7,5) -65.8837 -DE/DX = 0.0 ! ! D50 D(1,3,7,8) 104.3946 -DE/DX = 0.0 ! ! D51 D(9,3,7,5) -169.2348 -DE/DX = 0.0 ! ! D52 D(9,3,7,8) 1.0435 -DE/DX = 0.0 ! ! D53 D(11,3,7,5) 33.677 -DE/DX = 0.0 ! ! D54 D(11,3,7,8) -156.0446 -DE/DX = 0.0 ! ! D55 D(1,3,11,12) -170.8319 -DE/DX = 0.0 ! ! D56 D(1,3,11,13) -55.3117 -DE/DX = 0.0 ! ! D57 D(1,3,11,14) 68.4401 -DE/DX = 0.0 ! ! D58 D(7,3,11,12) 88.5164 -DE/DX = 0.0 ! ! D59 D(7,3,11,13) -155.9634 -DE/DX = 0.0 ! ! D60 D(7,3,11,14) -32.2117 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -69.3939 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 46.1264 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) 169.8781 -DE/DX = 0.0 ! ! D64 D(1,4,19,18) 0.3201 -DE/DX = 0.0 ! ! D65 D(1,4,19,21) -179.0999 -DE/DX = 0.0 ! ! D66 D(2,4,19,18) -111.6887 -DE/DX = 0.0 ! ! D67 D(2,4,19,21) 68.8914 -DE/DX = 0.0 ! ! D68 D(22,4,19,18) 153.9725 -DE/DX = 0.0 ! ! D69 D(22,4,19,21) -25.4475 -DE/DX = 0.0 ! ! D70 D(2,5,7,3) 0.0032 -DE/DX = 0.0 ! ! D71 D(2,5,7,8) -170.3161 -DE/DX = 0.0 ! ! D72 D(6,5,7,3) 170.3229 -DE/DX = 0.0 ! ! D73 D(6,5,7,8) 0.0037 -DE/DX = 0.0 ! ! D74 D(3,11,14,2) -0.0038 -DE/DX = 0.0 ! ! D75 D(3,11,14,15) 119.8061 -DE/DX = 0.0 ! ! D76 D(3,11,14,16) -123.8308 -DE/DX = 0.0 ! ! D77 D(12,11,14,2) -119.8131 -DE/DX = 0.0 ! ! D78 D(12,11,14,15) -0.0032 -DE/DX = 0.0 ! ! D79 D(12,11,14,16) 116.3599 -DE/DX = 0.0 ! ! D80 D(13,11,14,2) 123.823 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) -116.3671 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) -0.004 -DE/DX = 0.0 ! ! D83 D(1,17,18,19) 0.5195 -DE/DX = 0.0 ! ! D84 D(20,17,18,19) -179.0222 -DE/DX = 0.0 ! ! D85 D(17,18,19,4) -0.5199 -DE/DX = 0.0 ! ! 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0173,0.00000828,0.00000437,0.00000432,-0.00000384,-0.00000596,0.000006 18,-0.00000058,0.00000096,-0.00000302,-0.00000222,0.00000183|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 13:50:27 2015.