Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8600. 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 08-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=modredundant am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18595 -0.33282 -1.17123 O -1.90583 0.19162 0. C -1.18595 -0.33282 1.17123 C -0.16371 -1.18618 0.70884 C -0.16371 -1.18618 -0.70884 H 0.45135 -1.68827 1.45638 H 0.45135 -1.68827 -1.45638 O -1.80284 0.04096 2.1553 O -1.80284 0.04096 -2.1553 C 2.28069 -0.30772 0.83948 C 1.27998 0.35011 1.44682 H 3.10109 -0.77202 1.40586 H 1.23331 0.44698 2.54183 C 2.28069 -0.30772 -0.83948 C 1.27998 0.35011 -1.44682 H 3.10109 -0.77202 -1.40586 H 1.23331 0.44698 -2.54183 C 0.40871 1.14849 -0.78817 H -0.55879 1.02382 -1.34539 H 0.75235 2.20543 -0.96946 C 0.40871 1.14849 0.78817 H -0.55879 1.02382 1.34539 H 0.75235 2.20543 0.96946 Add virtual bond connecting atoms H19 and C1 Dist= 2.84D+00. Add virtual bond connecting atoms H22 and C3 Dist= 2.84D+00. The following ModRedundant input section has been read: B 5 15 F B 4 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 estimate D2E/DX2 ! ! R2 R(1,5) 1.4096 estimate D2E/DX2 ! ! R3 R(1,9) 1.2201 estimate D2E/DX2 ! ! R4 R(1,19) 1.5047 estimate D2E/DX2 ! ! R5 R(2,3) 1.4714 estimate D2E/DX2 ! ! R6 R(3,4) 1.4096 estimate D2E/DX2 ! ! R7 R(3,8) 1.2201 estimate D2E/DX2 ! ! R8 R(3,22) 1.5047 estimate D2E/DX2 ! ! R9 R(4,5) 1.4177 estimate D2E/DX2 ! ! R10 R(4,6) 1.0905 estimate D2E/DX2 ! ! R11 R(4,11) 2.2336 Frozen ! ! R12 R(5,7) 1.0905 estimate D2E/DX2 ! ! R13 R(5,15) 2.2336 Frozen ! ! R14 R(10,11) 1.3428 estimate D2E/DX2 ! ! R15 R(10,12) 1.0997 estimate D2E/DX2 ! ! R16 R(10,14) 1.679 estimate D2E/DX2 ! ! R17 R(11,13) 1.1003 estimate D2E/DX2 ! ! R18 R(11,21) 1.3529 estimate D2E/DX2 ! ! R19 R(14,15) 1.3428 estimate D2E/DX2 ! ! R20 R(14,16) 1.0997 estimate D2E/DX2 ! ! R21 R(15,17) 1.1003 estimate D2E/DX2 ! ! R22 R(15,18) 1.3529 estimate D2E/DX2 ! ! R23 R(18,19) 1.1234 estimate D2E/DX2 ! ! R24 R(18,20) 1.1261 estimate D2E/DX2 ! ! R25 R(18,21) 1.5763 estimate D2E/DX2 ! ! R26 R(21,22) 1.1234 estimate D2E/DX2 ! ! R27 R(21,23) 1.1261 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0265 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.5858 estimate D2E/DX2 ! ! A3 A(2,1,19) 88.5504 estimate D2E/DX2 ! ! A4 A(5,1,9) 144.7549 estimate D2E/DX2 ! ! A5 A(5,1,19) 106.3512 estimate D2E/DX2 ! ! A6 A(9,1,19) 80.8617 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.4985 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.0265 estimate D2E/DX2 ! ! A9 A(2,3,8) 106.5858 estimate D2E/DX2 ! ! A10 A(2,3,22) 88.5504 estimate D2E/DX2 ! ! A11 A(4,3,8) 144.7549 estimate D2E/DX2 ! ! A12 A(4,3,22) 106.3512 estimate D2E/DX2 ! ! A13 A(8,3,22) 80.8617 estimate D2E/DX2 ! ! A14 A(3,4,5) 109.1492 estimate D2E/DX2 ! ! A15 A(3,4,6) 117.5738 estimate D2E/DX2 ! ! A16 A(5,4,6) 133.2743 estimate D2E/DX2 ! ! A17 A(1,5,4) 109.1492 estimate D2E/DX2 ! ! A18 A(1,5,7) 117.5738 estimate D2E/DX2 ! ! A19 A(4,5,7) 133.2743 estimate D2E/DX2 ! ! A20 A(11,10,12) 121.9956 estimate D2E/DX2 ! ! A21 A(11,10,14) 116.8916 estimate D2E/DX2 ! ! A22 A(12,10,14) 120.9985 estimate D2E/DX2 ! ! A23 A(10,11,13) 121.6601 estimate D2E/DX2 ! ! A24 A(10,11,21) 123.2883 estimate D2E/DX2 ! ! A25 A(13,11,21) 113.9064 estimate D2E/DX2 ! ! A26 A(10,14,15) 116.8916 estimate D2E/DX2 ! ! A27 A(10,14,16) 120.9985 estimate D2E/DX2 ! ! A28 A(15,14,16) 121.9956 estimate D2E/DX2 ! ! A29 A(14,15,17) 121.6601 estimate D2E/DX2 ! ! A30 A(14,15,18) 123.2883 estimate D2E/DX2 ! ! A31 A(17,15,18) 113.9064 estimate D2E/DX2 ! ! A32 A(15,18,19) 104.3387 estimate D2E/DX2 ! ! A33 A(15,18,20) 106.1998 estimate D2E/DX2 ! ! A34 A(15,18,21) 119.1332 estimate D2E/DX2 ! ! A35 A(19,18,20) 106.6858 estimate D2E/DX2 ! ! A36 A(19,18,21) 119.7354 estimate D2E/DX2 ! ! A37 A(20,18,21) 99.2641 estimate D2E/DX2 ! ! A38 A(1,19,18) 113.6782 estimate D2E/DX2 ! ! A39 A(11,21,18) 119.1332 estimate D2E/DX2 ! ! A40 A(11,21,22) 104.3387 estimate D2E/DX2 ! ! A41 A(11,21,23) 106.1998 estimate D2E/DX2 ! ! A42 A(18,21,22) 119.7354 estimate D2E/DX2 ! ! A43 A(18,21,23) 99.2641 estimate D2E/DX2 ! ! A44 A(22,21,23) 106.6858 estimate D2E/DX2 ! ! A45 A(3,22,21) 113.6782 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 3.7567 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 177.0034 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -102.9765 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -2.4061 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 178.1108 estimate D2E/DX2 ! ! D6 D(9,1,5,4) -171.1439 estimate D2E/DX2 ! ! D7 D(9,1,5,7) 9.3731 estimate D2E/DX2 ! ! D8 D(19,1,5,4) 91.4788 estimate D2E/DX2 ! ! D9 D(19,1,5,7) -88.0043 estimate D2E/DX2 ! ! D10 D(2,1,19,18) 89.8208 estimate D2E/DX2 ! ! D11 D(5,1,19,18) -18.5509 estimate D2E/DX2 ! ! D12 D(9,1,19,18) -163.1246 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -3.7567 estimate D2E/DX2 ! ! D14 D(1,2,3,8) -177.0034 estimate D2E/DX2 ! ! D15 D(1,2,3,22) 102.9765 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 2.4061 estimate D2E/DX2 ! ! D17 D(2,3,4,6) -178.1108 estimate D2E/DX2 ! ! D18 D(8,3,4,5) 171.1439 estimate D2E/DX2 ! ! D19 D(8,3,4,6) -9.3731 estimate D2E/DX2 ! ! D20 D(22,3,4,5) -91.4788 estimate D2E/DX2 ! ! D21 D(22,3,4,6) 88.0043 estimate D2E/DX2 ! ! D22 D(2,3,22,21) -89.8208 estimate D2E/DX2 ! ! D23 D(4,3,22,21) 18.5509 estimate D2E/DX2 ! ! D24 D(8,3,22,21) 163.1246 estimate D2E/DX2 ! ! D25 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,7) 179.3706 estimate D2E/DX2 ! ! D27 D(6,4,5,1) -179.3706 estimate D2E/DX2 ! ! D28 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D29 D(12,10,11,13) -0.4668 estimate D2E/DX2 ! ! D30 D(12,10,11,21) 166.55 estimate D2E/DX2 ! ! D31 D(14,10,11,13) -176.6144 estimate D2E/DX2 ! ! D32 D(14,10,11,21) -9.5976 estimate D2E/DX2 ! ! D33 D(11,10,14,15) 0.0 estimate D2E/DX2 ! ! D34 D(11,10,14,16) 176.1885 estimate D2E/DX2 ! ! D35 D(12,10,14,15) -176.1885 estimate D2E/DX2 ! ! D36 D(12,10,14,16) 0.0 estimate D2E/DX2 ! ! D37 D(10,11,21,18) 9.8014 estimate D2E/DX2 ! ! D38 D(10,11,21,22) 146.5671 estimate D2E/DX2 ! ! D39 D(10,11,21,23) -100.9213 estimate D2E/DX2 ! ! D40 D(13,11,21,18) 177.7274 estimate D2E/DX2 ! ! D41 D(13,11,21,22) -45.5069 estimate D2E/DX2 ! ! D42 D(13,11,21,23) 67.0047 estimate D2E/DX2 ! ! D43 D(10,14,15,17) 176.6144 estimate D2E/DX2 ! ! D44 D(10,14,15,18) 9.5976 estimate D2E/DX2 ! ! D45 D(16,14,15,17) 0.4668 estimate D2E/DX2 ! ! D46 D(16,14,15,18) -166.55 estimate D2E/DX2 ! ! D47 D(14,15,18,19) -146.5671 estimate D2E/DX2 ! ! D48 D(14,15,18,20) 100.9213 estimate D2E/DX2 ! ! D49 D(14,15,18,21) -9.8014 estimate D2E/DX2 ! ! D50 D(17,15,18,19) 45.5069 estimate D2E/DX2 ! ! D51 D(17,15,18,20) -67.0047 estimate D2E/DX2 ! ! D52 D(17,15,18,21) -177.7274 estimate D2E/DX2 ! ! D53 D(15,18,19,1) 69.7746 estimate D2E/DX2 ! ! D54 D(20,18,19,1) -178.0629 estimate D2E/DX2 ! ! D55 D(21,18,19,1) -66.6698 estimate D2E/DX2 ! ! D56 D(15,18,21,11) 0.0 estimate D2E/DX2 ! ! D57 D(15,18,21,22) -130.1568 estimate D2E/DX2 ! ! D58 D(15,18,21,23) 114.4895 estimate D2E/DX2 ! ! D59 D(19,18,21,11) 130.1568 estimate D2E/DX2 ! ! D60 D(19,18,21,22) 0.0 estimate D2E/DX2 ! ! D61 D(19,18,21,23) -115.3537 estimate D2E/DX2 ! ! D62 D(20,18,21,11) -114.4895 estimate D2E/DX2 ! ! D63 D(20,18,21,22) 115.3537 estimate D2E/DX2 ! ! D64 D(20,18,21,23) 0.0 estimate D2E/DX2 ! ! D65 D(11,21,22,3) -69.7746 estimate D2E/DX2 ! ! D66 D(18,21,22,3) 66.6698 estimate D2E/DX2 ! ! D67 D(23,21,22,3) 178.0629 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185945 -0.332816 -1.171234 2 8 0 -1.905826 0.191619 0.000000 3 6 0 -1.185945 -0.332816 1.171234 4 6 0 -0.163711 -1.186175 0.708841 5 6 0 -0.163711 -1.186175 -0.708841 6 1 0 0.451354 -1.688269 1.456377 7 1 0 0.451354 -1.688269 -1.456377 8 8 0 -1.802838 0.040962 2.155301 9 8 0 -1.802838 0.040962 -2.155301 10 6 0 2.280690 -0.307716 0.839480 11 6 0 1.279976 0.350112 1.446821 12 1 0 3.101093 -0.772024 1.405865 13 1 0 1.233308 0.446977 2.541833 14 6 0 2.280690 -0.307716 -0.839480 15 6 0 1.279976 0.350112 -1.446821 16 1 0 3.101093 -0.772024 -1.405865 17 1 0 1.233308 0.446977 -2.541833 18 6 0 0.408710 1.148490 -0.788175 19 1 0 -0.558790 1.023815 -1.345389 20 1 0 0.752350 2.205426 -0.969458 21 6 0 0.408710 1.148490 0.788175 22 1 0 -0.558790 1.023815 1.345389 23 1 0 0.752350 2.205426 0.969458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.471410 0.000000 3 C 2.342467 1.471410 0.000000 4 C 2.303881 2.331467 1.409608 0.000000 5 C 1.409608 2.331467 2.303881 1.417682 0.000000 6 H 3.379695 3.348329 2.144600 1.090510 2.306202 7 H 2.144600 3.348329 3.379695 2.306202 1.090510 8 O 3.403836 2.163013 1.220104 2.506960 3.520783 9 O 1.220104 2.163013 3.403836 3.520783 2.506960 10 C 4.007638 4.298951 3.482564 2.600741 3.023919 11 C 3.660788 3.502534 2.573540 2.233612 3.015176 12 H 5.021259 5.289074 4.315861 3.363972 3.911834 13 H 4.499747 4.047256 2.887803 2.824660 3.896887 14 C 3.482564 4.298951 4.007638 3.023919 2.600741 15 C 2.573540 3.502534 3.660788 3.015176 2.233612 16 H 4.315861 5.289074 5.021259 3.911834 3.363972 17 H 2.887803 4.047256 4.499747 3.896887 2.824660 18 C 2.209961 2.625623 2.928562 2.831851 2.405124 19 H 1.504693 2.077770 2.926971 3.043026 2.333525 20 H 3.200058 3.472919 3.844765 3.893432 3.522789 21 C 2.928562 2.625623 2.209961 2.405124 2.831851 22 H 2.926971 2.077770 1.504693 2.333525 3.043026 23 H 3.844765 3.472919 3.200058 3.522789 3.893432 6 7 8 9 10 6 H 0.000000 7 H 2.912753 0.000000 8 O 2.925767 4.595197 0.000000 9 O 4.595197 2.925767 4.310601 0.000000 10 C 2.373386 3.243973 4.304435 5.075972 0.000000 11 C 2.200387 3.642824 3.178248 4.751273 1.342770 12 H 2.804135 4.006626 5.027041 6.114850 1.099743 13 H 2.519711 4.599609 3.087465 5.607682 2.136487 14 C 3.243973 2.373386 5.075972 4.304435 1.678960 15 C 3.642824 2.200387 4.751273 3.178248 2.580957 16 H 4.006626 2.804135 6.114850 5.027041 2.435204 17 H 4.599609 2.519711 5.607682 3.087465 3.619371 18 C 3.617600 2.914706 3.844686 2.826057 2.876475 19 H 4.028112 2.896223 3.842979 1.780341 3.822209 20 H 4.597405 3.935549 4.580176 3.552480 3.453109 21 C 2.914706 3.617600 2.826057 3.844686 2.372231 22 H 2.896223 4.028112 1.780341 3.842979 3.176723 23 H 3.935549 4.597405 3.552480 4.580176 2.944248 11 12 13 14 15 11 C 0.000000 12 H 2.139471 0.000000 13 H 1.100278 2.503000 0.000000 14 C 2.580957 2.435204 3.619371 0.000000 15 C 2.893642 3.565596 3.990103 1.342770 0.000000 16 H 3.565596 2.811729 4.534192 1.099743 2.139471 17 H 3.990103 4.534192 5.083666 2.136487 1.100278 18 C 2.528185 3.968767 3.501576 2.372231 1.352896 19 H 3.410480 4.918250 4.319126 3.176723 1.960924 20 H 3.091761 4.474814 3.956340 2.944248 1.987072 21 C 1.352896 3.364349 2.060922 2.876475 2.528185 22 H 1.960924 4.077185 2.230658 3.822209 3.410480 23 H 1.987072 3.817362 2.407452 3.453109 3.091761 16 17 18 19 20 16 H 0.000000 17 H 2.503000 0.000000 18 C 3.364349 2.060922 0.000000 19 H 4.077185 2.230658 1.123427 0.000000 20 H 3.817362 2.407452 1.126084 1.804610 0.000000 21 C 3.968767 3.501576 1.576349 2.345995 2.079537 22 H 4.918250 4.319126 2.345995 2.690778 2.910981 23 H 4.474814 3.956340 2.079537 2.910981 1.938916 21 22 23 21 C 0.000000 22 H 1.123427 0.000000 23 H 1.126084 1.804610 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320553 -1.162817 1.171234 2 8 0 0.215925 -1.873768 0.000000 3 6 0 -0.320553 -1.162817 -1.171234 4 6 0 -1.190999 -0.155092 -0.708841 5 6 0 -1.190999 -0.155092 0.708841 6 1 0 -1.703374 0.451434 -1.456377 7 1 0 -1.703374 0.451434 1.456377 8 8 0 0.063555 -1.773331 -2.155301 9 8 0 0.063555 -1.773331 2.155301 10 6 0 -0.353810 2.303750 -0.839480 11 6 0 0.320770 1.314250 -1.446821 12 1 0 -0.831862 3.116221 -1.405865 13 1 0 0.418406 1.269219 -2.541833 14 6 0 -0.353810 2.303750 0.839480 15 6 0 0.320770 1.314250 1.446821 16 1 0 -0.831862 3.116221 1.405865 17 1 0 0.418406 1.269219 2.541833 18 6 0 1.133700 0.456547 0.788175 19 1 0 1.025329 -0.512915 1.345389 20 1 0 2.184702 0.817929 0.969458 21 6 0 1.133700 0.456547 -0.788175 22 1 0 1.025329 -0.512915 -1.345389 23 1 0 2.184702 0.817929 -0.969458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2779675 1.0503364 0.7317473 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 485.8238408177 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 29 Cut=1.00D-07 Err=1.00D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.214630390198 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.63101 -1.47378 -1.44360 -1.34927 -1.27244 Alpha occ. eigenvalues -- -1.22934 -1.14328 -1.01833 -0.93605 -0.83210 Alpha occ. eigenvalues -- -0.81938 -0.81559 -0.71370 -0.67798 -0.66238 Alpha occ. eigenvalues -- -0.64552 -0.62754 -0.60761 -0.59082 -0.57872 Alpha occ. eigenvalues -- -0.56169 -0.55941 -0.55063 -0.52496 -0.48418 Alpha occ. eigenvalues -- -0.47852 -0.45188 -0.44481 -0.44315 -0.43527 Alpha occ. eigenvalues -- -0.42532 -0.42132 -0.37206 -0.34945 Alpha virt. eigenvalues -- -0.05710 -0.00861 0.03140 0.04257 0.05403 Alpha virt. eigenvalues -- 0.07482 0.08421 0.08597 0.09372 0.10280 Alpha virt. eigenvalues -- 0.11691 0.11808 0.12443 0.12863 0.13444 Alpha virt. eigenvalues -- 0.13840 0.14119 0.14800 0.15069 0.15652 Alpha virt. eigenvalues -- 0.16704 0.16720 0.17535 0.17835 0.18293 Alpha virt. eigenvalues -- 0.19160 0.21947 0.23150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.651850 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.339585 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.651850 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148538 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808898 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 O 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 H 0.808898 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.277399 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.277399 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.160170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852132 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.858120 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.142336 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.160170 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852132 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858120 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204736 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.834794 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.891235 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.204736 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.834794 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.891235 Mulliken charges: 1 1 C 0.348150 2 O -0.339585 3 C 0.348150 4 C -0.148538 5 C -0.148538 6 H 0.191102 7 H 0.191102 8 O -0.277399 9 O -0.277399 10 C -0.142336 11 C -0.160170 12 H 0.147868 13 H 0.141880 14 C -0.142336 15 C -0.160170 16 H 0.147868 17 H 0.141880 18 C -0.204736 19 H 0.165206 20 H 0.108765 21 C -0.204736 22 H 0.165206 23 H 0.108765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.348150 2 O -0.339585 3 C 0.348150 4 C 0.042565 5 C 0.042565 8 O -0.277399 9 O -0.277399 10 C 0.005532 11 C -0.018290 14 C 0.005532 15 C -0.018290 18 C 0.069235 21 C 0.069235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7430 Y= 5.8547 Z= 0.0000 Tot= 6.1087 N-N= 4.858238408177D+02 E-N=-8.726102382332D+02 KE=-4.746595171062D+01 Symmetry A' KE=-2.844574908652D+01 Symmetry A" KE=-1.902020262410D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.134997800 -0.001844940 0.028709694 2 8 0.016121853 -0.037449225 0.000000000 3 6 -0.134997800 -0.001844940 -0.028709694 4 6 0.025649933 -0.079364133 -0.066282697 5 6 0.025649933 -0.079364133 0.066282697 6 1 -0.001062495 -0.019680800 -0.006658660 7 1 -0.001062495 -0.019680800 0.006658660 8 8 -0.025528838 -0.028462245 0.052820309 9 8 -0.025528838 -0.028462245 -0.052820309 10 6 0.025919969 -0.001141155 -0.100833721 11 6 0.124616194 -0.055650310 0.051183888 12 1 -0.003110515 -0.003750063 -0.013801624 13 1 0.002783848 -0.007596464 0.010008622 14 6 0.025919969 -0.001141155 0.100833721 15 6 0.124616194 -0.055650310 -0.051183888 16 1 -0.003110515 -0.003750063 0.013801624 17 1 0.002783848 -0.007596464 -0.010008622 18 6 -0.037590962 0.134680403 0.092857878 19 1 0.019536774 0.069679564 0.015326302 20 1 -0.004277034 0.011854754 -0.009424033 21 6 -0.037590962 0.134680403 -0.092857878 22 1 0.019536774 0.069679564 -0.015326302 23 1 -0.004277034 0.011854754 0.009424033 ------------------------------------------------------------------- Cartesian Forces: Max 0.134997800 RMS 0.054447993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155230897 RMS 0.033276205 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01183 0.01481 0.01526 0.01849 0.01864 Eigenvalues --- 0.01889 0.01902 0.01927 0.02732 0.02782 Eigenvalues --- 0.02813 0.02843 0.03186 0.03475 0.03538 Eigenvalues --- 0.03933 0.04600 0.05474 0.06567 0.08397 Eigenvalues --- 0.08871 0.09355 0.11267 0.12350 0.13471 Eigenvalues --- 0.15645 0.15650 0.15956 0.15973 0.15998 Eigenvalues --- 0.15999 0.16840 0.17778 0.18225 0.18492 Eigenvalues --- 0.19130 0.20691 0.21219 0.21800 0.23784 Eigenvalues --- 0.28998 0.29960 0.30955 0.30955 0.32554 Eigenvalues --- 0.33267 0.33651 0.33651 0.33711 0.33711 Eigenvalues --- 0.34754 0.34754 0.39335 0.39679 0.43881 Eigenvalues --- 0.49579 0.52842 0.55091 0.55969 0.95337 Eigenvalues --- 0.953371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60390748D-01 EMin= 1.18298366D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.04148424 RMS(Int)= 0.00066232 Iteration 2 RMS(Cart)= 0.00067740 RMS(Int)= 0.00021534 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00021534 Iteration 1 RMS(Cart)= 0.00004435 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000806 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78056 -0.01171 0.00000 -0.01019 -0.01028 2.77028 R2 2.66377 0.08541 0.00000 0.05324 0.05329 2.71706 R3 2.30566 0.04679 0.00000 0.01676 0.01676 2.32242 R4 2.84346 0.11197 0.00000 0.12682 0.12707 2.97052 R5 2.78056 -0.01171 0.00000 -0.01019 -0.01028 2.77028 R6 2.66377 0.08541 0.00000 0.05324 0.05329 2.71706 R7 2.30566 0.04679 0.00000 0.01676 0.01676 2.32242 R8 2.84346 0.11197 0.00000 0.12682 0.12707 2.97052 R9 2.67903 -0.03567 0.00000 -0.02132 -0.02118 2.65785 R10 2.06076 0.00390 0.00000 0.00279 0.00279 2.06355 R11 4.22092 0.08214 0.00000 0.00000 0.00000 4.22092 R12 2.06076 0.00390 0.00000 0.00279 0.00279 2.06355 R13 4.22092 0.08214 0.00000 0.00000 0.00000 4.22092 R14 2.53747 0.01702 0.00000 0.00783 0.00767 2.54513 R15 2.07821 -0.00785 0.00000 -0.00571 -0.00571 2.07250 R16 3.17278 -0.11989 0.00000 -0.12013 -0.12050 3.05228 R17 2.07922 0.00917 0.00000 0.00668 0.00668 2.08591 R18 2.55660 0.15523 0.00000 0.08482 0.08503 2.64163 R19 2.53747 0.01702 0.00000 0.00783 0.00767 2.54513 R20 2.07821 -0.00785 0.00000 -0.00571 -0.00571 2.07250 R21 2.07922 0.00917 0.00000 0.00668 0.00668 2.08591 R22 2.55660 0.15523 0.00000 0.08482 0.08503 2.64163 R23 2.12297 0.05003 0.00000 0.03736 0.03747 2.16044 R24 2.12799 0.01134 0.00000 0.00865 0.00865 2.13664 R25 2.97887 -0.04410 0.00000 -0.03192 -0.03159 2.94728 R26 2.12297 0.05003 0.00000 0.03736 0.03747 2.16044 R27 2.12799 0.01134 0.00000 0.00865 0.00865 2.13664 A1 1.88542 0.00065 0.00000 0.00141 0.00143 1.88685 A2 1.86027 0.02359 0.00000 0.02097 0.02062 1.88090 A3 1.54550 0.01490 0.00000 0.01876 0.01877 1.56426 A4 2.52645 -0.02578 0.00000 -0.02429 -0.02409 2.50236 A5 1.85618 -0.03565 0.00000 -0.04475 -0.04457 1.81161 A6 1.41130 0.03880 0.00000 0.04709 0.04668 1.45798 A7 1.84130 0.00877 0.00000 0.00578 0.00572 1.84702 A8 1.88542 0.00065 0.00000 0.00141 0.00143 1.88685 A9 1.86027 0.02359 0.00000 0.02097 0.02062 1.88090 A10 1.54550 0.01490 0.00000 0.01876 0.01877 1.56426 A11 2.52645 -0.02578 0.00000 -0.02429 -0.02409 2.50236 A12 1.85618 -0.03565 0.00000 -0.04475 -0.04457 1.81161 A13 1.41130 0.03880 0.00000 0.04709 0.04668 1.45798 A14 1.90501 -0.00482 0.00000 -0.00399 -0.00400 1.90101 A15 2.05205 0.01575 0.00000 0.01583 0.01574 2.06779 A16 2.32608 -0.01081 0.00000 -0.01165 -0.01173 2.31434 A17 1.90501 -0.00482 0.00000 -0.00399 -0.00400 1.90101 A18 2.05205 0.01575 0.00000 0.01583 0.01574 2.06779 A19 2.32608 -0.01081 0.00000 -0.01165 -0.01173 2.31434 A20 2.12922 0.00618 0.00000 0.00952 0.00974 2.13896 A21 2.04014 0.01172 0.00000 0.00626 0.00571 2.04585 A22 2.11182 -0.01722 0.00000 -0.01484 -0.01462 2.09720 A23 2.12337 -0.01803 0.00000 -0.01846 -0.01848 2.10489 A24 2.15179 0.02250 0.00000 0.02211 0.02215 2.17394 A25 1.98804 -0.00428 0.00000 -0.00355 -0.00356 1.98449 A26 2.04014 0.01172 0.00000 0.00626 0.00571 2.04585 A27 2.11182 -0.01722 0.00000 -0.01484 -0.01462 2.09720 A28 2.12922 0.00618 0.00000 0.00952 0.00974 2.13896 A29 2.12337 -0.01803 0.00000 -0.01846 -0.01848 2.10489 A30 2.15179 0.02250 0.00000 0.02211 0.02215 2.17394 A31 1.98804 -0.00428 0.00000 -0.00355 -0.00356 1.98449 A32 1.82105 0.02113 0.00000 0.01077 0.01032 1.83137 A33 1.85354 0.01190 0.00000 0.01610 0.01604 1.86958 A34 2.07927 -0.03549 0.00000 -0.03031 -0.02985 2.04941 A35 1.86202 -0.00454 0.00000 -0.00211 -0.00217 1.85985 A36 2.08978 -0.00336 0.00000 -0.00325 -0.00361 2.08617 A37 1.73249 0.01425 0.00000 0.01458 0.01478 1.74727 A38 1.98406 0.01987 0.00000 0.01131 0.01188 1.99594 A39 2.07927 -0.03549 0.00000 -0.03031 -0.02985 2.04941 A40 1.82105 0.02113 0.00000 0.01077 0.01032 1.83137 A41 1.85354 0.01190 0.00000 0.01610 0.01604 1.86958 A42 2.08978 -0.00336 0.00000 -0.00325 -0.00361 2.08617 A43 1.73249 0.01425 0.00000 0.01458 0.01478 1.74727 A44 1.86202 -0.00454 0.00000 -0.00211 -0.00217 1.85985 A45 1.98406 0.01987 0.00000 0.01131 0.01188 1.99594 D1 0.06557 -0.00522 0.00000 -0.00749 -0.00739 0.05818 D2 3.08929 -0.01597 0.00000 -0.02006 -0.02035 3.06894 D3 -1.79728 0.02736 0.00000 0.03333 0.03323 -1.76405 D4 -0.04200 0.00365 0.00000 0.00501 0.00492 -0.03708 D5 3.10862 -0.00823 0.00000 -0.01247 -0.01264 3.09598 D6 -2.98702 0.01307 0.00000 0.01805 0.01814 -2.96889 D7 0.16359 0.00118 0.00000 0.00056 0.00058 0.16417 D8 1.59661 0.00788 0.00000 0.01058 0.01041 1.60701 D9 -1.53596 -0.00400 0.00000 -0.00691 -0.00715 -1.54311 D10 1.56767 -0.00217 0.00000 0.00427 0.00401 1.57168 D11 -0.32377 -0.00481 0.00000 0.00032 0.00056 -0.32321 D12 -2.84706 0.01622 0.00000 0.01870 0.01929 -2.82777 D13 -0.06557 0.00522 0.00000 0.00749 0.00739 -0.05818 D14 -3.08929 0.01597 0.00000 0.02006 0.02035 -3.06894 D15 1.79728 -0.02736 0.00000 -0.03333 -0.03323 1.76405 D16 0.04200 -0.00365 0.00000 -0.00501 -0.00492 0.03708 D17 -3.10862 0.00823 0.00000 0.01247 0.01264 -3.09598 D18 2.98702 -0.01307 0.00000 -0.01805 -0.01814 2.96889 D19 -0.16359 -0.00118 0.00000 -0.00056 -0.00058 -0.16417 D20 -1.59661 -0.00788 0.00000 -0.01058 -0.01041 -1.60701 D21 1.53596 0.00400 0.00000 0.00691 0.00715 1.54311 D22 -1.56767 0.00217 0.00000 -0.00427 -0.00401 -1.57168 D23 0.32377 0.00481 0.00000 -0.00032 -0.00056 0.32321 D24 2.84706 -0.01622 0.00000 -0.01870 -0.01929 2.82777 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.13061 0.01467 0.00000 0.02150 0.02118 -3.13140 D27 -3.13061 -0.01467 0.00000 -0.02150 -0.02118 3.13140 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00815 -0.00193 0.00000 -0.00130 -0.00124 -0.00938 D30 2.90685 -0.00150 0.00000 -0.00123 -0.00119 2.90566 D31 -3.08250 -0.01273 0.00000 -0.01651 -0.01656 -3.09906 D32 -0.16751 -0.01230 0.00000 -0.01644 -0.01652 -0.18403 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.07507 0.01163 0.00000 0.01604 0.01592 3.09099 D35 -3.07507 -0.01163 0.00000 -0.01604 -0.01592 -3.09099 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.17107 0.00812 0.00000 0.01333 0.01330 0.18437 D38 2.55808 -0.00826 0.00000 -0.00913 -0.00915 2.54893 D39 -1.76141 0.00030 0.00000 -0.00056 -0.00054 -1.76195 D40 3.10193 0.00655 0.00000 0.01130 0.01128 3.11321 D41 -0.79425 -0.00983 0.00000 -0.01116 -0.01116 -0.80541 D42 1.16945 -0.00127 0.00000 -0.00260 -0.00256 1.16689 D43 3.08250 0.01273 0.00000 0.01651 0.01656 3.09906 D44 0.16751 0.01230 0.00000 0.01644 0.01652 0.18403 D45 0.00815 0.00193 0.00000 0.00130 0.00124 0.00938 D46 -2.90685 0.00150 0.00000 0.00123 0.00119 -2.90566 D47 -2.55808 0.00826 0.00000 0.00913 0.00915 -2.54893 D48 1.76141 -0.00030 0.00000 0.00056 0.00054 1.76195 D49 -0.17107 -0.00812 0.00000 -0.01333 -0.01330 -0.18437 D50 0.79425 0.00983 0.00000 0.01116 0.01116 0.80541 D51 -1.16945 0.00127 0.00000 0.00260 0.00256 -1.16689 D52 -3.10193 -0.00655 0.00000 -0.01130 -0.01128 -3.11321 D53 1.21780 -0.02681 0.00000 -0.03733 -0.03690 1.18090 D54 -3.10778 -0.00628 0.00000 -0.01558 -0.01533 -3.12311 D55 -1.16361 0.00673 0.00000 -0.00032 -0.00005 -1.16366 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.27166 0.01197 0.00000 0.02285 0.02255 -2.24911 D58 1.99822 0.00898 0.00000 0.01658 0.01638 2.01460 D59 2.27166 -0.01197 0.00000 -0.02285 -0.02255 2.24911 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.01330 -0.00298 0.00000 -0.00626 -0.00618 -2.01948 D62 -1.99822 -0.00898 0.00000 -0.01658 -0.01638 -2.01460 D63 2.01330 0.00298 0.00000 0.00626 0.00618 2.01948 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -1.21780 0.02681 0.00000 0.03733 0.03690 -1.18090 D66 1.16361 -0.00673 0.00000 0.00032 0.00005 1.16366 D67 3.10778 0.00628 0.00000 0.01558 0.01533 3.12311 Item Value Threshold Converged? Maximum Force 0.154387 0.000450 NO RMS Force 0.031887 0.000300 NO Maximum Displacement 0.122377 0.001800 NO RMS Displacement 0.041438 0.001200 NO Predicted change in Energy=-1.021001D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237155 -0.343630 -1.169436 2 8 0 -1.967695 0.154165 0.000000 3 6 0 -1.237155 -0.343630 1.169436 4 6 0 -0.159834 -1.173886 0.703237 5 6 0 -0.159834 -1.173886 -0.703237 6 1 0 0.471784 -1.670997 1.442405 7 1 0 0.471784 -1.670997 -1.442405 8 8 0 -1.867597 -0.016842 2.172495 9 8 0 -1.867597 -0.016842 -2.172495 10 6 0 2.306427 -0.323014 0.807598 11 6 0 1.311770 0.344157 1.423619 12 1 0 3.119638 -0.810721 1.358622 13 1 0 1.279854 0.414204 2.524746 14 6 0 2.306427 -0.323014 -0.807598 15 6 0 1.311770 0.344157 -1.423619 16 1 0 3.119638 -0.810721 -1.358622 17 1 0 1.279854 0.414204 -2.524746 18 6 0 0.413610 1.200268 -0.779818 19 1 0 -0.572616 1.070279 -1.343285 20 1 0 0.761252 2.257689 -0.978312 21 6 0 0.413610 1.200268 0.779818 22 1 0 -0.572616 1.070279 1.343285 23 1 0 0.761252 2.257689 0.978312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465970 0.000000 3 C 2.338872 1.465970 0.000000 4 C 2.314487 2.350877 1.437806 0.000000 5 C 1.437806 2.350877 2.314487 1.406474 0.000000 6 H 3.391768 3.370876 2.181029 1.091985 2.291253 7 H 2.181029 3.370876 3.391768 2.291253 1.091985 8 O 3.416541 2.181513 1.228973 2.532573 3.539073 9 O 1.228973 2.181513 3.416541 3.539073 2.532573 10 C 4.057840 4.375846 3.562068 2.610999 3.014805 11 C 3.700541 3.580178 2.652297 2.233612 2.998931 12 H 5.058745 5.353299 4.385842 3.363979 3.890770 13 H 4.533942 4.121715 2.957450 2.812939 3.874868 14 C 3.562068 4.375846 4.057840 3.014805 2.610999 15 C 2.652297 3.580178 3.700541 2.998931 2.233612 16 H 4.385842 5.353299 5.058745 3.890770 3.363979 17 H 2.957450 4.121715 4.533942 3.874868 2.812939 18 C 2.293567 2.715338 2.984667 2.857428 2.443626 19 H 1.571934 2.142411 2.958804 3.065113 2.369879 20 H 3.285882 3.581767 3.920882 3.930866 3.563674 21 C 2.984667 2.715338 2.293567 2.443626 2.857428 22 H 2.958804 2.142411 1.571934 2.369879 3.065113 23 H 3.920882 3.581767 3.285882 3.563674 3.930866 6 7 8 9 10 6 H 0.000000 7 H 2.884811 0.000000 8 O 2.956682 4.612639 0.000000 9 O 4.612639 2.956682 4.344990 0.000000 10 C 2.363462 3.200857 4.402177 5.137818 0.000000 11 C 2.183295 3.602849 3.286261 4.813598 1.346827 12 H 2.785359 3.949298 5.115188 6.162106 1.096722 13 H 2.484452 4.554045 3.196299 5.670654 2.132120 14 C 3.200857 2.363462 5.137818 4.402177 1.615196 15 C 3.602849 2.183295 4.813598 3.286261 2.532349 16 H 3.949298 2.785359 6.162106 5.115188 2.364673 17 H 4.554045 2.484452 5.670654 3.196299 3.563966 18 C 3.631228 2.947298 3.924463 2.936803 2.902245 19 H 4.045422 2.935165 3.901220 1.883188 3.854407 20 H 4.623660 3.966579 4.691686 3.675651 3.498151 21 C 2.947298 3.631228 2.936803 3.924463 2.429797 22 H 2.935165 4.045422 1.883188 3.901220 3.243010 23 H 3.966579 4.623660 3.675651 4.691686 3.012762 11 12 13 14 15 11 C 0.000000 12 H 2.146243 0.000000 13 H 1.103814 2.499018 0.000000 14 C 2.532349 2.364673 3.563966 0.000000 15 C 2.847238 3.513260 3.949115 1.346827 0.000000 16 H 3.513260 2.717244 4.468310 1.096722 2.146243 17 H 3.949115 4.468310 5.049491 2.132120 1.103814 18 C 2.528784 3.992441 3.505483 2.429797 1.397890 19 H 3.425481 4.946838 4.338634 3.243010 2.021044 20 H 3.119927 4.520883 3.992342 3.012762 2.040336 21 C 1.397890 3.420771 2.100726 2.902245 2.528784 22 H 2.021044 4.143808 2.293018 3.854407 3.425481 23 H 2.040336 3.888671 2.461472 3.498151 3.119927 16 17 18 19 20 16 H 0.000000 17 H 2.499018 0.000000 18 C 3.420771 2.100726 0.000000 19 H 4.143808 2.293018 1.143257 0.000000 20 H 3.888671 2.461472 1.130661 1.822732 0.000000 21 C 3.992441 3.505483 1.559635 2.344590 2.080868 22 H 4.946838 4.338634 2.344590 2.686570 2.928986 23 H 4.520883 3.992342 2.080868 2.928986 1.956623 21 22 23 21 C 0.000000 22 H 1.143257 0.000000 23 H 1.130661 1.822732 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308974 -1.205032 1.169436 2 8 0 0.209266 -1.921213 0.000000 3 6 0 -0.308974 -1.205032 -1.169436 4 6 0 -1.169340 -0.151602 -0.703237 5 6 0 -1.169340 -0.151602 0.703237 6 1 0 -1.684101 0.465717 -1.442405 7 1 0 -1.684101 0.465717 1.442405 8 8 0 0.035499 -1.825988 -2.172495 9 8 0 0.035499 -1.825988 2.172495 10 6 0 -0.388498 2.337717 -0.807598 11 6 0 0.306513 1.362310 -1.423619 12 1 0 -0.898990 3.136822 -1.358622 13 1 0 0.377434 1.332386 -2.524746 14 6 0 -0.388498 2.337717 0.807598 15 6 0 0.306513 1.362310 1.423619 16 1 0 -0.898990 3.136822 1.358622 17 1 0 0.377434 1.332386 2.524746 18 6 0 1.187661 0.488701 0.779818 19 1 0 1.085593 -0.500805 1.343285 20 1 0 2.234837 0.866084 0.978312 21 6 0 1.187661 0.488701 -0.779818 22 1 0 1.085593 -0.500805 -1.343285 23 1 0 2.234837 0.866084 -0.978312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746507 1.0039151 0.7130996 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 482.0657814428 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002493 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 28 Cut=1.00D-07 Err=9.50D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.119737338924 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.111171622 -0.003060771 0.019518678 2 8 0.027186521 -0.032752652 0.000000000 3 6 -0.111171622 -0.003060771 -0.019518678 4 6 0.006981163 -0.054850373 -0.049165631 5 6 0.006981163 -0.054850373 0.049165631 6 1 -0.003970125 -0.017418309 -0.005747995 7 1 -0.003970125 -0.017418309 0.005747995 8 8 -0.002854027 -0.025791737 0.021877305 9 8 -0.002854027 -0.025791737 -0.021877305 10 6 0.016155443 0.005684340 -0.095765865 11 6 0.084284476 -0.024938634 0.031309725 12 1 -0.002328296 -0.003714064 -0.009168411 13 1 0.000960762 -0.005932820 0.005396646 14 6 0.016155443 0.005684340 0.095765865 15 6 0.084284476 -0.024938634 -0.031309725 16 1 -0.002328296 -0.003714064 0.009168411 17 1 0.000960762 -0.005932820 -0.005396646 18 6 -0.019764457 0.088318504 0.053166590 19 1 0.022130078 0.053180026 0.017839822 20 1 -0.004016657 0.004900164 -0.010048802 21 6 -0.019764457 0.088318504 -0.053166590 22 1 0.022130078 0.053180026 -0.017839822 23 1 -0.004016657 0.004900164 0.010048802 ------------------------------------------------------------------- Cartesian Forces: Max 0.111171622 RMS 0.039477709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108957997 RMS 0.022921471 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.49D-02 DEPred=-1.02D-01 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6547D-01 Trust test= 9.29D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07720147 RMS(Int)= 0.00761170 Iteration 2 RMS(Cart)= 0.00913525 RMS(Int)= 0.00123386 Iteration 3 RMS(Cart)= 0.00003606 RMS(Int)= 0.00123368 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123368 Iteration 1 RMS(Cart)= 0.00020701 RMS(Int)= 0.00003425 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00003527 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003541 ClnCor: largest displacement from symmetrization is 2.83D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77028 -0.02092 -0.02056 0.00000 -0.02108 2.74920 R2 2.71706 0.05191 0.10658 0.00000 0.10673 2.82379 R3 2.32242 0.01246 0.03352 0.00000 0.03352 2.35594 R4 2.97052 0.08204 0.25413 0.00000 0.25526 3.22578 R5 2.77028 -0.02092 -0.02056 0.00000 -0.02108 2.74920 R6 2.71706 0.05191 0.10658 0.00000 0.10673 2.82379 R7 2.32242 0.01246 0.03352 0.00000 0.03352 2.35594 R8 2.97052 0.08204 0.25413 0.00000 0.25526 3.22578 R9 2.65785 -0.02973 -0.04236 0.00000 -0.04147 2.61638 R10 2.06355 0.00174 0.00557 0.00000 0.00557 2.06913 R11 4.22092 0.07149 0.00000 0.00000 0.00000 4.22091 R12 2.06355 0.00174 0.00557 0.00000 0.00557 2.06913 R13 4.22092 0.07149 0.00000 0.00000 0.00000 4.22091 R14 2.54513 0.00740 0.01533 0.00000 0.01437 2.55950 R15 2.07250 -0.00468 -0.01142 0.00000 -0.01142 2.06109 R16 3.05228 -0.10896 -0.24099 0.00000 -0.24307 2.80921 R17 2.08591 0.00498 0.01336 0.00000 0.01336 2.09927 R18 2.64163 0.08899 0.17005 0.00000 0.17106 2.81269 R19 2.54513 0.00740 0.01533 0.00000 0.01437 2.55950 R20 2.07250 -0.00468 -0.01142 0.00000 -0.01142 2.06109 R21 2.08591 0.00498 0.01336 0.00000 0.01336 2.09927 R22 2.64163 0.08899 0.17005 0.00000 0.17106 2.81269 R23 2.16044 0.02274 0.07495 0.00000 0.07546 2.23590 R24 2.13664 0.00511 0.01730 0.00000 0.01730 2.15394 R25 2.94728 -0.03229 -0.06317 0.00000 -0.06133 2.88595 R26 2.16044 0.02274 0.07495 0.00000 0.07546 2.23590 R27 2.13664 0.00511 0.01730 0.00000 0.01730 2.15394 A1 1.88685 0.00157 0.00286 0.00000 0.00293 1.88978 A2 1.88090 0.01819 0.04125 0.00000 0.03903 1.91993 A3 1.56426 0.00746 0.03753 0.00000 0.03750 1.60176 A4 2.50236 -0.02106 -0.04818 0.00000 -0.04687 2.45549 A5 1.81161 -0.01965 -0.08913 0.00000 -0.08827 1.72334 A6 1.45798 0.02405 0.09336 0.00000 0.09087 1.54885 A7 1.84702 0.00702 0.01144 0.00000 0.01111 1.85813 A8 1.88685 0.00157 0.00286 0.00000 0.00293 1.88978 A9 1.88090 0.01819 0.04125 0.00000 0.03903 1.91993 A10 1.56426 0.00746 0.03753 0.00000 0.03750 1.60176 A11 2.50236 -0.02106 -0.04818 0.00000 -0.04687 2.45549 A12 1.81161 -0.01965 -0.08913 0.00000 -0.08827 1.72334 A13 1.45798 0.02405 0.09336 0.00000 0.09087 1.54885 A14 1.90101 -0.00498 -0.00801 0.00000 -0.00804 1.89297 A15 2.06779 0.01206 0.03148 0.00000 0.03092 2.09871 A16 2.31434 -0.00717 -0.02346 0.00000 -0.02389 2.29045 A17 1.90101 -0.00498 -0.00801 0.00000 -0.00804 1.89297 A18 2.06779 0.01206 0.03148 0.00000 0.03092 2.09871 A19 2.31434 -0.00717 -0.02346 0.00000 -0.02389 2.29045 A20 2.13896 0.00382 0.01948 0.00000 0.02075 2.15971 A21 2.04585 0.00901 0.01141 0.00000 0.00823 2.05408 A22 2.09720 -0.01238 -0.02924 0.00000 -0.02799 2.06921 A23 2.10489 -0.01083 -0.03696 0.00000 -0.03705 2.06784 A24 2.17394 0.01333 0.04430 0.00000 0.04448 2.21842 A25 1.98449 -0.00253 -0.00711 0.00000 -0.00715 1.97733 A26 2.04585 0.00901 0.01141 0.00000 0.00823 2.05408 A27 2.09720 -0.01238 -0.02924 0.00000 -0.02799 2.06921 A28 2.13896 0.00382 0.01948 0.00000 0.02075 2.15971 A29 2.10489 -0.01083 -0.03696 0.00000 -0.03705 2.06784 A30 2.17394 0.01333 0.04430 0.00000 0.04448 2.21842 A31 1.98449 -0.00253 -0.00711 0.00000 -0.00715 1.97733 A32 1.83137 0.01406 0.02064 0.00000 0.01783 1.84921 A33 1.86958 0.00682 0.03208 0.00000 0.03180 1.90137 A34 2.04941 -0.02369 -0.05971 0.00000 -0.05702 1.99240 A35 1.85985 -0.00410 -0.00433 0.00000 -0.00460 1.85525 A36 2.08617 -0.00418 -0.00721 0.00000 -0.00912 2.07705 A37 1.74727 0.01351 0.02956 0.00000 0.03062 1.77789 A38 1.99594 0.01751 0.02375 0.00000 0.02666 2.02259 A39 2.04941 -0.02369 -0.05971 0.00000 -0.05702 1.99240 A40 1.83137 0.01406 0.02064 0.00000 0.01783 1.84921 A41 1.86958 0.00682 0.03208 0.00000 0.03180 1.90137 A42 2.08617 -0.00418 -0.00721 0.00000 -0.00912 2.07705 A43 1.74727 0.01351 0.02956 0.00000 0.03062 1.77789 A44 1.85985 -0.00410 -0.00433 0.00000 -0.00460 1.85525 A45 1.99594 0.01751 0.02375 0.00000 0.02666 2.02259 D1 0.05818 -0.00269 -0.01477 0.00000 -0.01425 0.04393 D2 3.06894 -0.01145 -0.04070 0.00000 -0.04250 3.02645 D3 -1.76405 0.01541 0.06646 0.00000 0.06601 -1.69803 D4 -0.03708 0.00195 0.00984 0.00000 0.00936 -0.02772 D5 3.09598 -0.00800 -0.02528 0.00000 -0.02618 3.06980 D6 -2.96889 0.00884 0.03628 0.00000 0.03675 -2.93213 D7 0.16417 -0.00110 0.00116 0.00000 0.00121 0.16538 D8 1.60701 0.00368 0.02082 0.00000 0.01993 1.62694 D9 -1.54311 -0.00627 -0.01430 0.00000 -0.01562 -1.55873 D10 1.57168 -0.00239 0.00802 0.00000 0.00647 1.57815 D11 -0.32321 -0.00444 0.00112 0.00000 0.00251 -0.32070 D12 -2.82777 0.01398 0.03857 0.00000 0.04220 -2.78557 D13 -0.05818 0.00269 0.01477 0.00000 0.01425 -0.04393 D14 -3.06894 0.01145 0.04070 0.00000 0.04250 -3.02645 D15 1.76405 -0.01541 -0.06646 0.00000 -0.06601 1.69803 D16 0.03708 -0.00195 -0.00984 0.00000 -0.00936 0.02772 D17 -3.09598 0.00800 0.02528 0.00000 0.02618 -3.06980 D18 2.96889 -0.00884 -0.03628 0.00000 -0.03675 2.93213 D19 -0.16417 0.00110 -0.00116 0.00000 -0.00121 -0.16538 D20 -1.60701 -0.00368 -0.02082 0.00000 -0.01993 -1.62694 D21 1.54311 0.00627 0.01430 0.00000 0.01562 1.55873 D22 -1.57168 0.00239 -0.00802 0.00000 -0.00647 -1.57815 D23 0.32321 0.00444 -0.00112 0.00000 -0.00251 0.32070 D24 2.82777 -0.01398 -0.03857 0.00000 -0.04220 2.78557 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13140 0.01175 0.04236 0.00000 0.04044 -3.09095 D27 3.13140 -0.01175 -0.04236 0.00000 -0.04044 3.09095 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00938 -0.00085 -0.00247 0.00000 -0.00204 -0.01143 D30 2.90566 -0.00146 -0.00238 0.00000 -0.00209 2.90356 D31 -3.09906 -0.01065 -0.03312 0.00000 -0.03330 -3.13236 D32 -0.18403 -0.01125 -0.03303 0.00000 -0.03335 -0.21737 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.09099 0.01004 0.03183 0.00000 0.03105 3.12204 D35 -3.09099 -0.01004 -0.03183 0.00000 -0.03105 -3.12204 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.18437 0.00812 0.02660 0.00000 0.02648 0.21085 D38 2.54893 -0.00522 -0.01829 0.00000 -0.01827 2.53066 D39 -1.76195 -0.00068 -0.00108 0.00000 -0.00097 -1.76292 D40 3.11321 0.00641 0.02256 0.00000 0.02253 3.13574 D41 -0.80541 -0.00693 -0.02233 0.00000 -0.02222 -0.82763 D42 1.16689 -0.00239 -0.00512 0.00000 -0.00492 1.16197 D43 3.09906 0.01065 0.03312 0.00000 0.03330 3.13236 D44 0.18403 0.01125 0.03303 0.00000 0.03335 0.21737 D45 0.00938 0.00085 0.00247 0.00000 0.00204 0.01143 D46 -2.90566 0.00146 0.00238 0.00000 0.00209 -2.90356 D47 -2.54893 0.00522 0.01829 0.00000 0.01827 -2.53066 D48 1.76195 0.00068 0.00108 0.00000 0.00097 1.76292 D49 -0.18437 -0.00812 -0.02660 0.00000 -0.02648 -0.21085 D50 0.80541 0.00693 0.02233 0.00000 0.02222 0.82763 D51 -1.16689 0.00239 0.00512 0.00000 0.00492 -1.16197 D52 -3.11321 -0.00641 -0.02256 0.00000 -0.02253 -3.13574 D53 1.18090 -0.01800 -0.07379 0.00000 -0.07138 1.10952 D54 -3.12311 -0.00587 -0.03066 0.00000 -0.02939 3.13068 D55 -1.16366 0.00603 -0.00011 0.00000 0.00119 -1.16247 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.24911 0.00924 0.04511 0.00000 0.04345 -2.20566 D58 2.01460 0.00665 0.03276 0.00000 0.03165 2.04624 D59 2.24911 -0.00924 -0.04511 0.00000 -0.04345 2.20566 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.01948 -0.00259 -0.01235 0.00000 -0.01180 -2.03128 D62 -2.01460 -0.00665 -0.03276 0.00000 -0.03165 -2.04624 D63 2.01948 0.00259 0.01235 0.00000 0.01180 2.03128 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -1.18090 0.01800 0.07379 0.00000 0.07138 -1.10952 D66 1.16366 -0.00603 0.00011 0.00000 -0.00119 1.16247 D67 3.12311 0.00587 0.03066 0.00000 0.02939 -3.13068 Item Value Threshold Converged? Maximum Force 0.109496 0.000450 NO RMS Force 0.021275 0.000300 NO Maximum Displacement 0.235341 0.001800 NO RMS Displacement 0.082671 0.001200 NO Predicted change in Energy=-8.293723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341582 -0.366867 -1.165392 2 8 0 -2.089911 0.078494 0.000000 3 6 0 -1.341582 -0.366867 1.165392 4 6 0 -0.156610 -1.144610 0.692264 5 6 0 -0.156610 -1.144610 -0.692264 6 1 0 0.508034 -1.630696 1.413965 7 1 0 0.508034 -1.630696 -1.413965 8 8 0 -1.992134 -0.136327 2.203622 9 8 0 -1.992134 -0.136327 -2.203622 10 6 0 2.360295 -0.353588 0.743284 11 6 0 1.375716 0.331207 1.372679 12 1 0 3.157310 -0.885109 1.264663 13 1 0 1.368302 0.347343 2.483422 14 6 0 2.360295 -0.353588 -0.743284 15 6 0 1.375716 0.331207 -1.372679 16 1 0 3.157310 -0.885109 -1.264663 17 1 0 1.368302 0.347343 -2.483422 18 6 0 0.426955 1.302922 -0.763590 19 1 0 -0.597902 1.159982 -1.337325 20 1 0 0.779856 2.361088 -0.997951 21 6 0 0.426955 1.302922 0.763590 22 1 0 -0.597902 1.159982 1.337325 23 1 0 0.779856 2.361088 0.997951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454813 0.000000 3 C 2.330785 1.454813 0.000000 4 C 2.336650 2.390161 1.494287 0.000000 5 C 1.494287 2.390161 2.336650 1.384529 0.000000 6 H 3.416347 3.416130 2.253915 1.094935 2.261467 7 H 2.253915 3.416130 3.416347 2.261467 1.094935 8 O 3.438986 2.216226 1.246711 2.582632 3.573785 9 O 1.246711 2.216226 3.438986 3.573785 2.582632 10 C 4.164987 4.532494 3.725889 2.638774 3.003552 11 C 3.783229 3.736132 2.813180 2.233612 2.964802 12 H 5.139434 5.482813 4.529731 3.372988 3.857327 13 H 4.600806 4.266018 3.096898 2.785593 3.825737 14 C 3.725889 4.532494 4.164987 3.003552 2.638774 15 C 2.813180 3.736132 3.783229 2.964802 2.233612 16 H 4.529731 5.482813 5.139434 3.857327 3.372988 17 H 3.096898 4.266018 4.600806 3.825737 2.785593 18 C 2.465232 2.901192 3.104335 2.906970 2.517151 19 H 1.707011 2.276871 3.024553 3.102437 2.433513 20 H 3.459809 3.800225 4.077045 4.002963 3.641474 21 C 3.104335 2.901192 2.465232 2.517151 2.906970 22 H 3.024553 2.276871 1.707011 2.433513 3.102437 23 H 4.077045 3.800225 3.459809 3.641474 4.002963 6 7 8 9 10 6 H 0.000000 7 H 2.827931 0.000000 8 O 3.017869 4.644450 0.000000 9 O 4.644450 3.017869 4.407244 0.000000 10 C 2.347699 3.116986 4.596023 5.260713 0.000000 11 C 2.145610 3.516720 3.500210 4.934666 1.354430 12 H 2.756240 3.840523 5.287636 6.253515 1.090680 13 H 2.407579 4.454473 3.406576 5.787474 2.122130 14 C 3.116986 2.347699 5.260713 4.596023 1.486568 15 C 3.516720 2.145610 4.934666 3.500210 2.432209 16 H 3.840523 2.756240 6.253515 5.287636 2.224769 17 H 4.454473 2.407579 5.787474 3.406576 3.447751 18 C 3.654372 3.005940 4.089961 3.161823 2.958462 19 H 4.071925 3.002807 4.020274 2.091595 3.920556 20 H 4.671784 4.022598 4.916410 3.921053 3.591539 21 C 3.005940 3.654372 3.161823 4.089961 2.546025 22 H 3.002807 4.071925 2.091595 4.020274 3.375605 23 H 4.022598 4.671784 3.921053 4.916410 3.151525 11 12 13 14 15 11 C 0.000000 12 H 2.159901 0.000000 13 H 1.110885 2.490956 0.000000 14 C 2.432209 2.224769 3.447751 0.000000 15 C 2.745357 3.407209 3.856142 1.354430 0.000000 16 H 3.407209 2.529326 4.332162 1.090680 2.159901 17 H 3.856142 4.332162 4.966844 2.122130 1.110885 18 C 2.531407 4.044271 3.513169 2.546025 1.488410 19 H 3.453426 5.005433 4.373151 3.375605 2.140861 20 H 3.177318 4.616222 4.064652 3.151525 2.148461 21 C 1.488410 3.534599 2.181075 2.958462 2.531407 22 H 2.140861 4.276599 2.416585 3.920556 3.453426 23 H 2.148461 4.032520 2.570615 3.591539 3.177318 16 17 18 19 20 16 H 0.000000 17 H 2.490956 0.000000 18 C 3.534599 2.181075 0.000000 19 H 4.276599 2.416585 1.183189 0.000000 20 H 4.032520 2.570615 1.139815 1.859045 0.000000 21 C 4.044271 3.513169 1.527181 2.341924 2.085013 22 H 5.005433 4.373151 2.341924 2.674649 2.965533 23 H 4.616222 4.064652 2.085013 2.965533 1.995902 21 22 23 21 C 0.000000 22 H 1.183189 0.000000 23 H 1.139815 1.859045 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283385 -1.292118 1.165392 2 8 0 0.199973 -2.016485 0.000000 3 6 0 -0.283385 -1.292118 -1.165392 4 6 0 -1.121201 -0.148829 -0.692264 5 6 0 -1.121201 -0.148829 0.692264 6 1 0 -1.640914 0.489864 -1.413965 7 1 0 -1.640914 0.489864 1.413965 8 8 0 -0.019605 -1.929916 -2.203622 9 8 0 -0.019605 -1.929916 2.203622 10 6 0 -0.461023 2.405519 -0.743284 11 6 0 0.273634 1.457563 -1.372679 12 1 0 -1.032937 3.174064 -1.264663 13 1 0 0.290131 1.450992 -2.483422 14 6 0 -0.461023 2.405519 0.743284 15 6 0 0.273634 1.457563 1.372679 16 1 0 -1.032937 3.174064 1.264663 17 1 0 0.290131 1.450992 2.483422 18 6 0 1.292982 0.560175 0.763590 19 1 0 1.203082 -0.470691 1.337325 20 1 0 2.331542 0.967173 0.997951 21 6 0 1.292982 0.560175 -0.763590 22 1 0 1.203082 -0.470691 -1.337325 23 1 0 2.331542 0.967173 -0.997951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2680989 0.9185010 0.6773531 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0863789608 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005615 Ang= -0.64 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 27 Cut=1.00D-07 Err=1.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.271298908789E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.074750495 -0.010072153 -0.001004194 2 8 0.040842163 -0.024925793 0.000000000 3 6 -0.074750495 -0.010072153 0.001004194 4 6 -0.024625458 -0.018896553 -0.017138599 5 6 -0.024625458 -0.018896553 0.017138599 6 1 -0.009840982 -0.013838013 -0.003441236 7 1 -0.009840982 -0.013838013 0.003441236 8 8 0.031740637 -0.018336118 -0.029354771 9 8 0.031740637 -0.018336118 0.029354771 10 6 0.002753859 0.015771080 -0.050040830 11 6 0.023694094 0.024394335 0.016883619 12 1 0.000168878 -0.004444898 0.001749321 13 1 -0.002523292 -0.001880129 -0.002390528 14 6 0.002753859 0.015771080 0.050040830 15 6 0.023694094 0.024394335 -0.016883619 16 1 0.000168878 -0.004444898 -0.001749321 17 1 -0.002523292 -0.001880129 0.002390528 18 6 0.003915776 0.017423062 -0.003948904 19 1 0.032555133 0.030263048 0.023009598 20 1 -0.003509233 -0.007920764 -0.010254787 21 6 0.003915776 0.017423062 0.003948904 22 1 0.032555133 0.030263048 -0.023009598 23 1 -0.003509233 -0.007920764 0.010254787 ------------------------------------------------------------------- Cartesian Forces: Max 0.074750495 RMS 0.022751213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056115985 RMS 0.012674769 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.01514 0.01574 0.01797 0.01889 Eigenvalues --- 0.01898 0.01905 0.01928 0.02791 0.02804 Eigenvalues --- 0.02843 0.02903 0.03421 0.03568 0.03761 Eigenvalues --- 0.04115 0.05010 0.05622 0.06623 0.08221 Eigenvalues --- 0.08648 0.09439 0.11368 0.12369 0.13562 Eigenvalues --- 0.15696 0.15723 0.15958 0.15978 0.15996 Eigenvalues --- 0.16160 0.16983 0.17556 0.17998 0.18811 Eigenvalues --- 0.20197 0.20587 0.21685 0.21851 0.23898 Eigenvalues --- 0.29147 0.30702 0.30955 0.31214 0.32663 Eigenvalues --- 0.33330 0.33651 0.33676 0.33711 0.33908 Eigenvalues --- 0.34754 0.34778 0.39672 0.39742 0.44706 Eigenvalues --- 0.48606 0.52279 0.55110 0.55654 0.95337 Eigenvalues --- 0.991631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.29361706D-02 EMin= 1.24356245D-02 Quartic linear search produced a step of 0.35185. Iteration 1 RMS(Cart)= 0.06393487 RMS(Int)= 0.00698566 Iteration 2 RMS(Cart)= 0.00874535 RMS(Int)= 0.00089764 Iteration 3 RMS(Cart)= 0.00004035 RMS(Int)= 0.00089739 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089739 Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000500 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74920 -0.03319 -0.00742 -0.09078 -0.09876 2.65044 R2 2.82379 -0.00235 0.03755 -0.03423 0.00368 2.82748 R3 2.35594 -0.04440 0.01179 -0.05990 -0.04811 2.30784 R4 3.22578 0.04019 0.08981 0.16729 0.25731 3.48309 R5 2.74920 -0.03319 -0.00742 -0.09078 -0.09876 2.65044 R6 2.82379 -0.00235 0.03755 -0.03423 0.00368 2.82748 R7 2.35594 -0.04440 0.01179 -0.05990 -0.04811 2.30784 R8 3.22578 0.04019 0.08981 0.16729 0.25731 3.48309 R9 2.61638 -0.01386 -0.01459 -0.01809 -0.03140 2.58498 R10 2.06913 -0.00210 0.00196 -0.00767 -0.00571 2.06342 R11 4.22091 0.05612 0.00000 0.00000 0.00000 4.22092 R12 2.06913 -0.00210 0.00196 -0.00767 -0.00571 2.06342 R13 4.22091 0.05612 0.00000 0.00000 0.00000 4.22092 R14 2.55950 -0.00258 0.00506 -0.00817 -0.00343 2.55607 R15 2.06109 0.00313 -0.00402 0.01314 0.00912 2.07021 R16 2.80921 -0.04610 -0.08552 -0.11842 -0.20460 2.60460 R17 2.09927 -0.00240 0.00470 -0.01105 -0.00634 2.09292 R18 2.81269 -0.00903 0.06019 -0.06245 -0.00201 2.81068 R19 2.55950 -0.00258 0.00506 -0.00817 -0.00343 2.55607 R20 2.06109 0.00313 -0.00402 0.01314 0.00912 2.07021 R21 2.09927 -0.00240 0.00470 -0.01105 -0.00634 2.09292 R22 2.81269 -0.00903 0.06019 -0.06245 -0.00201 2.81068 R23 2.23590 -0.01981 0.02655 -0.08500 -0.05863 2.17727 R24 2.15394 -0.00633 0.00609 -0.02532 -0.01924 2.13470 R25 2.88595 -0.00801 -0.02158 -0.00298 -0.02448 2.86147 R26 2.23590 -0.01981 0.02655 -0.08500 -0.05863 2.17727 R27 2.15394 -0.00633 0.00609 -0.02532 -0.01924 2.13470 A1 1.88978 0.00256 0.00103 0.01266 0.01373 1.90351 A2 1.91993 0.01048 0.01373 0.03405 0.04664 1.96657 A3 1.60176 -0.00209 0.01319 -0.02346 -0.00950 1.59226 A4 2.45549 -0.01386 -0.01649 -0.05012 -0.06620 2.38929 A5 1.72334 0.00070 -0.03106 0.01510 -0.01535 1.70799 A6 1.54885 0.00523 0.03197 0.01855 0.05011 1.59896 A7 1.85813 0.00557 0.00391 0.00891 0.01323 1.87136 A8 1.88978 0.00256 0.00103 0.01266 0.01373 1.90351 A9 1.91993 0.01048 0.01373 0.03405 0.04664 1.96657 A10 1.60176 -0.00209 0.01319 -0.02346 -0.00950 1.59226 A11 2.45549 -0.01386 -0.01649 -0.05012 -0.06620 2.38929 A12 1.72334 0.00070 -0.03106 0.01510 -0.01535 1.70799 A13 1.54885 0.00523 0.03197 0.01855 0.05011 1.59896 A14 1.89297 -0.00535 -0.00283 -0.01699 -0.02011 1.87285 A15 2.09871 0.00466 0.01088 0.00796 0.01567 2.11438 A16 2.29045 0.00034 -0.00841 0.00458 -0.00661 2.28384 A17 1.89297 -0.00535 -0.00283 -0.01699 -0.02011 1.87285 A18 2.09871 0.00466 0.01088 0.00796 0.01567 2.11438 A19 2.29045 0.00034 -0.00841 0.00458 -0.00661 2.28384 A20 2.15971 -0.00247 0.00730 -0.01754 -0.01081 2.14890 A21 2.05408 0.00446 0.00290 0.01516 0.01548 2.06956 A22 2.06921 -0.00186 -0.00985 0.00379 -0.00667 2.06254 A23 2.06784 0.00268 -0.01304 0.02244 0.00945 2.07729 A24 2.21842 -0.00349 0.01565 -0.02940 -0.01399 2.20443 A25 1.97733 0.00037 -0.00252 0.00192 -0.00075 1.97659 A26 2.05408 0.00446 0.00290 0.01516 0.01548 2.06956 A27 2.06921 -0.00186 -0.00985 0.00379 -0.00667 2.06254 A28 2.15971 -0.00247 0.00730 -0.01754 -0.01081 2.14890 A29 2.06784 0.00268 -0.01304 0.02244 0.00945 2.07729 A30 2.21842 -0.00349 0.01565 -0.02940 -0.01399 2.20443 A31 1.97733 0.00037 -0.00252 0.00192 -0.00075 1.97659 A32 1.84921 0.00153 0.00627 -0.03717 -0.03343 1.81577 A33 1.90137 -0.00192 0.01119 -0.00436 0.00646 1.90784 A34 1.99240 -0.00251 -0.02006 -0.00062 -0.02171 1.97069 A35 1.85525 -0.00230 -0.00162 -0.00800 -0.00931 1.84594 A36 2.07705 -0.00554 -0.00321 -0.02108 -0.02559 2.05146 A37 1.77789 0.01106 0.01077 0.07699 0.08794 1.86582 A38 2.02259 0.01263 0.00938 0.02089 0.03072 2.05331 A39 1.99240 -0.00251 -0.02006 -0.00062 -0.02171 1.97069 A40 1.84921 0.00153 0.00627 -0.03717 -0.03343 1.81577 A41 1.90137 -0.00192 0.01119 -0.00436 0.00646 1.90784 A42 2.07705 -0.00554 -0.00321 -0.02108 -0.02559 2.05146 A43 1.77789 0.01106 0.01077 0.07699 0.08794 1.86582 A44 1.85525 -0.00230 -0.00162 -0.00800 -0.00931 1.84594 A45 2.02259 0.01263 0.00938 0.02089 0.03072 2.05331 D1 0.04393 0.00044 -0.00501 -0.00460 -0.00940 0.03453 D2 3.02645 -0.00490 -0.01495 -0.02582 -0.04257 2.98387 D3 -1.69803 0.00019 0.02323 -0.01370 0.00903 -1.68901 D4 -0.02772 -0.00013 0.00329 0.00322 0.00626 -0.02146 D5 3.06980 -0.00750 -0.00921 -0.08925 -0.09917 2.97062 D6 -2.93213 0.00291 0.01293 0.01740 0.03004 -2.90209 D7 0.16538 -0.00447 0.00043 -0.07507 -0.07539 0.08999 D8 1.62694 -0.00165 0.00701 -0.01434 -0.00691 1.62003 D9 -1.55873 -0.00903 -0.00549 -0.10682 -0.11234 -1.67108 D10 1.57815 -0.00090 0.00228 0.01636 0.01913 1.59728 D11 -0.32070 -0.00320 0.00088 0.00627 0.00798 -0.31273 D12 -2.78557 0.00974 0.01485 0.05117 0.06715 -2.71842 D13 -0.04393 -0.00044 0.00501 0.00460 0.00940 -0.03453 D14 -3.02645 0.00490 0.01495 0.02582 0.04257 -2.98387 D15 1.69803 -0.00019 -0.02323 0.01370 -0.00903 1.68901 D16 0.02772 0.00013 -0.00329 -0.00322 -0.00626 0.02146 D17 -3.06980 0.00750 0.00921 0.08925 0.09917 -2.97062 D18 2.93213 -0.00291 -0.01293 -0.01740 -0.03004 2.90209 D19 -0.16538 0.00447 -0.00043 0.07507 0.07539 -0.08999 D20 -1.62694 0.00165 -0.00701 0.01434 0.00691 -1.62003 D21 1.55873 0.00903 0.00549 0.10682 0.11234 1.67108 D22 -1.57815 0.00090 -0.00228 -0.01636 -0.01913 -1.59728 D23 0.32070 0.00320 -0.00088 -0.00627 -0.00798 0.31273 D24 2.78557 -0.00974 -0.01485 -0.05117 -0.06715 2.71842 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.09095 0.00836 0.01423 0.10623 0.11872 -2.97224 D27 3.09095 -0.00836 -0.01423 -0.10623 -0.11872 2.97224 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01143 0.00086 -0.00072 0.02273 0.02185 0.01042 D30 2.90356 -0.00152 -0.00074 -0.00522 -0.00625 2.89732 D31 -3.13236 -0.00684 -0.01172 -0.05878 -0.07113 3.07969 D32 -0.21737 -0.00921 -0.01173 -0.08672 -0.09923 -0.31660 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.12204 0.00727 0.01092 0.07689 0.08826 -3.07289 D35 -3.12204 -0.00727 -0.01092 -0.07689 -0.08826 3.07289 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.21085 0.00818 0.00932 0.08228 0.09052 0.30136 D38 2.53066 -0.00004 -0.00643 0.02045 0.01418 2.54484 D39 -1.76292 -0.00282 -0.00034 -0.00952 -0.01013 -1.77305 D40 3.13574 0.00620 0.00793 0.05809 0.06506 -3.08238 D41 -0.82763 -0.00202 -0.00782 -0.00374 -0.01128 -0.83891 D42 1.16197 -0.00480 -0.00173 -0.03371 -0.03558 1.12639 D43 3.13236 0.00684 0.01172 0.05878 0.07113 -3.07969 D44 0.21737 0.00921 0.01173 0.08672 0.09923 0.31660 D45 0.01143 -0.00086 0.00072 -0.02273 -0.02185 -0.01042 D46 -2.90356 0.00152 0.00074 0.00522 0.00625 -2.89732 D47 -2.53066 0.00004 0.00643 -0.02045 -0.01418 -2.54484 D48 1.76292 0.00282 0.00034 0.00952 0.01013 1.77305 D49 -0.21085 -0.00818 -0.00932 -0.08228 -0.09052 -0.30136 D50 0.82763 0.00202 0.00782 0.00374 0.01128 0.83891 D51 -1.16197 0.00480 0.00173 0.03371 0.03558 -1.12639 D52 -3.13574 -0.00620 -0.00793 -0.05809 -0.06506 3.08238 D53 1.10952 -0.00351 -0.02511 -0.06895 -0.09283 1.01669 D54 3.13068 -0.00605 -0.01034 -0.09480 -0.10449 3.02619 D55 -1.16247 0.00324 0.00042 -0.01438 -0.01398 -1.17646 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.20566 0.00561 0.01529 0.07661 0.09111 -2.11455 D58 2.04624 0.00331 0.01113 0.04169 0.05240 2.09865 D59 2.20566 -0.00561 -0.01529 -0.07661 -0.09111 2.11455 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03128 -0.00230 -0.00415 -0.03492 -0.03871 -2.06998 D62 -2.04624 -0.00331 -0.01113 -0.04169 -0.05240 -2.09865 D63 2.03128 0.00230 0.00415 0.03492 0.03871 2.06998 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -1.10952 0.00351 0.02511 0.06895 0.09283 -1.01669 D66 1.16247 -0.00324 -0.00042 0.01438 0.01398 1.17646 D67 -3.13068 0.00605 0.01034 0.09480 0.10449 -3.02619 Item Value Threshold Converged? Maximum Force 0.046457 0.000450 NO RMS Force 0.010670 0.000300 NO Maximum Displacement 0.199315 0.001800 NO RMS Displacement 0.069119 0.001200 NO Predicted change in Energy=-4.479761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343458 -0.399646 -1.129059 2 8 0 -2.058958 0.025135 0.000000 3 6 0 -1.343458 -0.399646 1.129059 4 6 0 -0.140767 -1.170451 0.683956 5 6 0 -0.140767 -1.170451 -0.683956 6 1 0 0.469518 -1.726919 1.398217 7 1 0 0.469518 -1.726919 -1.398217 8 8 0 -1.963961 -0.237094 2.168298 9 8 0 -1.963961 -0.237094 -2.168298 10 6 0 2.333249 -0.308374 0.689148 11 6 0 1.350648 0.359037 1.336162 12 1 0 3.092966 -0.904538 1.206407 13 1 0 1.309171 0.314788 2.442028 14 6 0 2.333249 -0.308374 -0.689148 15 6 0 1.350648 0.359037 -1.336162 16 1 0 3.092966 -0.904538 -1.206407 17 1 0 1.309171 0.314788 -2.442028 18 6 0 0.469879 1.408395 -0.757113 19 1 0 -0.539561 1.251169 -1.289836 20 1 0 0.835080 2.425656 -1.085571 21 6 0 0.469879 1.408395 0.757113 22 1 0 -0.539561 1.251169 1.289836 23 1 0 0.835080 2.425656 1.085571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402553 0.000000 3 C 2.258119 1.402553 0.000000 4 C 2.308166 2.361499 1.496237 0.000000 5 C 1.496237 2.361499 2.308166 1.367911 0.000000 6 H 3.381665 3.379037 2.262959 1.091913 2.239988 7 H 2.262959 3.379037 3.381665 2.239988 1.091913 8 O 3.359168 2.186162 1.221255 2.529518 3.511487 9 O 1.221255 2.186162 3.359168 3.511487 2.529518 10 C 4.102729 4.458434 3.704056 2.619915 2.957929 11 C 3.729762 3.677259 2.806546 2.233612 2.940157 12 H 5.038966 5.372339 4.465732 3.286441 3.755158 13 H 4.505500 4.170335 3.044790 2.720124 3.752337 14 C 3.704056 4.458434 4.102729 2.957929 2.619915 15 C 2.806546 3.677259 3.729762 2.940157 2.233612 16 H 4.465732 5.372339 5.038966 3.755158 3.286441 17 H 3.044790 4.170335 4.505500 3.752337 2.720124 18 C 2.587576 2.980209 3.180386 3.016623 2.651167 19 H 1.843174 2.339959 3.036856 3.149465 2.527918 20 H 3.567948 3.913620 4.199160 4.124983 3.747740 21 C 3.180386 2.980209 2.587576 2.651167 3.016623 22 H 3.036856 2.339959 1.843174 2.527918 3.149465 23 H 4.199160 3.913620 3.567948 3.747740 4.124983 6 7 8 9 10 6 H 0.000000 7 H 2.796434 0.000000 8 O 2.955405 4.567431 0.000000 9 O 4.567431 2.955405 4.336596 0.000000 10 C 2.447150 3.137333 4.545214 5.161016 0.000000 11 C 2.265271 3.550272 3.469070 4.860374 1.352616 12 H 2.756009 3.787197 5.190686 6.116095 1.095508 13 H 2.441952 4.429568 3.330600 5.680939 2.123594 14 C 3.137333 2.447150 5.161016 4.545214 1.378296 15 C 3.550272 2.265271 4.860374 3.469070 2.347940 16 H 3.787197 2.756009 6.116095 5.190686 2.127372 17 H 4.429568 2.441952 5.680939 3.330600 3.352809 18 C 3.804687 3.200189 4.145991 3.259241 2.917381 19 H 4.136771 3.146267 4.025237 2.239540 3.821202 20 H 4.852496 4.180342 5.050993 4.012127 3.587346 21 C 3.200189 3.804687 3.259241 4.145991 2.534573 22 H 3.146267 4.136771 2.239540 4.025237 3.323557 23 H 4.180342 4.852496 4.012127 5.050993 3.142702 11 12 13 14 15 11 C 0.000000 12 H 2.156184 0.000000 13 H 1.107528 2.489064 0.000000 14 C 2.347940 2.127372 3.352809 0.000000 15 C 2.672324 3.331209 3.778677 1.352616 0.000000 16 H 3.331209 2.412814 4.240254 1.095508 2.156184 17 H 3.778677 4.240254 4.884057 2.123594 1.107528 18 C 2.501741 4.010692 3.483517 2.534573 1.487348 19 H 3.356285 4.906480 4.268657 3.323557 2.090677 20 H 3.225138 4.630486 4.138174 3.142702 2.144649 21 C 1.487348 3.525919 2.177000 2.917381 2.501741 22 H 2.090677 4.224841 2.371111 3.821202 3.356285 23 H 2.144649 4.025275 2.553528 3.587346 3.225138 16 17 18 19 20 16 H 0.000000 17 H 2.489064 0.000000 18 C 3.525919 2.177000 0.000000 19 H 4.224841 2.371111 1.152164 0.000000 20 H 4.025275 2.553528 1.129635 1.819555 0.000000 21 C 4.010692 3.483517 1.514226 2.287726 2.136276 22 H 4.906480 4.268657 2.287726 2.579672 2.985232 23 H 4.630486 4.138174 2.136276 2.985232 2.171141 21 22 23 21 C 0.000000 22 H 1.152164 0.000000 23 H 1.129635 1.819555 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244713 -1.316060 1.129059 2 8 0 0.250061 -1.985072 0.000000 3 6 0 -0.244713 -1.316060 -1.129059 4 6 0 -1.132882 -0.197238 -0.683956 5 6 0 -1.132882 -0.197238 0.683956 6 1 0 -1.748062 0.353814 -1.398217 7 1 0 -1.748062 0.353814 1.398217 8 8 0 -0.020412 -1.917005 -2.168298 9 8 0 -0.020412 -1.917005 2.168298 10 6 0 -0.524710 2.351106 -0.689148 11 6 0 0.238395 1.440825 -1.336162 12 1 0 -1.194453 3.046825 -1.206407 13 1 0 0.198555 1.395097 -2.442028 14 6 0 -0.524710 2.351106 0.689148 15 6 0 0.238395 1.440825 1.336162 16 1 0 -1.194453 3.046825 1.206407 17 1 0 0.198555 1.395097 2.442028 18 6 0 1.371230 0.670377 0.757113 19 1 0 1.316610 -0.349773 1.289836 20 1 0 2.346473 1.136308 1.085571 21 6 0 1.371230 0.670377 -0.757113 22 1 0 1.316610 -0.349773 -1.289836 23 1 0 2.346473 1.136308 -1.085571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799171 0.9164491 0.6958281 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.7832238908 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.000000 0.000000 -0.015437 Ang= -1.77 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 13 Cut=1.00D-07 Err=1.57D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.124670341460E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023652670 -0.028466922 -0.006454573 2 8 -0.000061527 0.005944480 0.000000000 3 6 -0.023652670 -0.028466922 0.006454573 4 6 -0.012567400 -0.012743616 0.007862515 5 6 -0.012567400 -0.012743616 -0.007862515 6 1 -0.005880235 -0.008155482 -0.001463441 7 1 -0.005880235 -0.008155482 0.001463441 8 8 0.005562686 -0.000803116 0.013602287 9 8 0.005562686 -0.000803116 -0.013602287 10 6 0.015283696 0.001655246 0.040638087 11 6 0.008333033 0.026007104 0.032386666 12 1 0.000743260 -0.002836561 0.006420141 13 1 -0.001665884 -0.001547188 -0.000283908 14 6 0.015283696 0.001655246 -0.040638087 15 6 0.008333033 0.026007104 -0.032386666 16 1 0.000743260 -0.002836561 -0.006420141 17 1 -0.001665884 -0.001547188 0.000283908 18 6 0.001214090 0.004393403 -0.007968093 19 1 0.013084625 0.022620073 0.015207796 20 1 -0.000424436 -0.003095182 -0.002851031 21 6 0.001214090 0.004393403 0.007968093 22 1 0.013084625 0.022620073 -0.015207796 23 1 -0.000424436 -0.003095182 0.002851031 ------------------------------------------------------------------- Cartesian Forces: Max 0.040638087 RMS 0.014126766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057843890 RMS 0.008767296 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.96D-02 DEPred=-4.48D-02 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 8.4853D-01 2.1036D+00 Trust test= 8.84D-01 RLast= 7.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01243 0.01472 0.01561 0.01715 0.01899 Eigenvalues --- 0.01900 0.01925 0.01983 0.02792 0.02815 Eigenvalues --- 0.02875 0.02959 0.03179 0.03872 0.03922 Eigenvalues --- 0.04162 0.05254 0.05424 0.06594 0.07906 Eigenvalues --- 0.08314 0.09390 0.09421 0.10879 0.13339 Eigenvalues --- 0.15520 0.15597 0.15625 0.15684 0.15952 Eigenvalues --- 0.16080 0.17050 0.17359 0.17911 0.18859 Eigenvalues --- 0.20490 0.21407 0.21469 0.23588 0.29091 Eigenvalues --- 0.29140 0.30931 0.30955 0.32126 0.33252 Eigenvalues --- 0.33347 0.33651 0.33711 0.33724 0.34754 Eigenvalues --- 0.34765 0.35453 0.39560 0.43757 0.45287 Eigenvalues --- 0.47641 0.52652 0.55111 0.59469 0.95337 Eigenvalues --- 1.038641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70116678D-02 EMin= 1.24258938D-02 Quartic linear search produced a step of 0.10640. Iteration 1 RMS(Cart)= 0.04814573 RMS(Int)= 0.00388200 Iteration 2 RMS(Cart)= 0.00417408 RMS(Int)= 0.00081661 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00081659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081659 Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000398 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.01031 -0.01051 0.00070 -0.00943 2.64101 R2 2.82748 0.00340 0.00039 0.00843 0.00920 2.83668 R3 2.30784 0.00864 -0.00512 -0.00609 -0.01121 2.29662 R4 3.48309 0.02277 0.02738 0.20470 0.23204 3.71514 R5 2.65044 0.01031 -0.01051 0.00070 -0.00943 2.64101 R6 2.82748 0.00340 0.00039 0.00843 0.00920 2.83668 R7 2.30784 0.00864 -0.00512 -0.00609 -0.01121 2.29662 R8 3.48309 0.02277 0.02738 0.20470 0.23204 3.71514 R9 2.58498 0.01893 -0.00334 0.02877 0.02665 2.61163 R10 2.06342 -0.00009 -0.00061 -0.00176 -0.00236 2.06105 R11 4.22092 0.03851 0.00000 0.00000 0.00000 4.22092 R12 2.06342 -0.00009 -0.00061 -0.00176 -0.00236 2.06105 R13 4.22092 0.03851 0.00000 0.00000 0.00000 4.22092 R14 2.55607 0.01738 -0.00036 0.02688 0.02644 2.58251 R15 2.07021 0.00509 0.00097 0.01521 0.01618 2.08639 R16 2.60460 0.05784 -0.02177 0.18403 0.16209 2.76670 R17 2.09292 -0.00016 -0.00068 -0.00204 -0.00272 2.09021 R18 2.81068 0.00431 -0.00021 0.00589 0.00574 2.81642 R19 2.55607 0.01738 -0.00036 0.02688 0.02644 2.58251 R20 2.07021 0.00509 0.00097 0.01521 0.01618 2.08639 R21 2.09292 -0.00016 -0.00068 -0.00204 -0.00272 2.09021 R22 2.81068 0.00431 -0.00021 0.00589 0.00574 2.81642 R23 2.17727 -0.00594 -0.00624 -0.03609 -0.04313 2.13415 R24 2.13470 -0.00210 -0.00205 -0.01082 -0.01287 2.12184 R25 2.86147 0.01278 -0.00260 0.02470 0.02055 2.88203 R26 2.17727 -0.00594 -0.00624 -0.03609 -0.04313 2.13415 R27 2.13470 -0.00210 -0.00205 -0.01082 -0.01287 2.12184 A1 1.90351 -0.00286 0.00146 -0.00724 -0.00652 1.89698 A2 1.96657 0.00874 0.00496 0.05628 0.06132 2.02789 A3 1.59226 -0.00378 -0.00101 -0.02226 -0.02227 1.56999 A4 2.38929 -0.00528 -0.00704 -0.04054 -0.04752 2.34177 A5 1.70799 -0.00295 -0.00163 -0.04404 -0.04619 1.66181 A6 1.59896 0.00401 0.00533 0.03194 0.03567 1.63463 A7 1.87136 0.00469 0.00141 0.01771 0.01982 1.89118 A8 1.90351 -0.00286 0.00146 -0.00724 -0.00652 1.89698 A9 1.96657 0.00874 0.00496 0.05628 0.06132 2.02789 A10 1.59226 -0.00378 -0.00101 -0.02226 -0.02227 1.56999 A11 2.38929 -0.00528 -0.00704 -0.04054 -0.04752 2.34177 A12 1.70799 -0.00295 -0.00163 -0.04404 -0.04619 1.66181 A13 1.59896 0.00401 0.00533 0.03194 0.03567 1.63463 A14 1.87285 0.00056 -0.00214 -0.00089 -0.00304 1.86981 A15 2.11438 -0.00016 0.00167 0.00005 -0.00072 2.11366 A16 2.28384 -0.00086 -0.00070 -0.01143 -0.01458 2.26925 A17 1.87285 0.00056 -0.00214 -0.00089 -0.00304 1.86981 A18 2.11438 -0.00016 0.00167 0.00005 -0.00072 2.11366 A19 2.28384 -0.00086 -0.00070 -0.01143 -0.01458 2.26925 A20 2.14890 -0.00346 -0.00115 -0.02028 -0.02185 2.12705 A21 2.06956 -0.00271 0.00165 -0.00854 -0.00859 2.06097 A22 2.06254 0.00601 -0.00071 0.02496 0.02370 2.08623 A23 2.07729 0.00346 0.00101 0.01726 0.01834 2.09563 A24 2.20443 -0.00738 -0.00149 -0.03774 -0.04002 2.16441 A25 1.97659 0.00345 -0.00008 0.01460 0.01471 1.99130 A26 2.06956 -0.00271 0.00165 -0.00854 -0.00859 2.06097 A27 2.06254 0.00601 -0.00071 0.02496 0.02370 2.08623 A28 2.14890 -0.00346 -0.00115 -0.02028 -0.02185 2.12705 A29 2.07729 0.00346 0.00101 0.01726 0.01834 2.09563 A30 2.20443 -0.00738 -0.00149 -0.03774 -0.04002 2.16441 A31 1.97659 0.00345 -0.00008 0.01460 0.01471 1.99130 A32 1.81577 -0.00393 -0.00356 -0.01501 -0.01800 1.79777 A33 1.90784 -0.00414 0.00069 -0.00937 -0.01006 1.89777 A34 1.97069 0.00892 -0.00231 0.02745 0.02389 1.99457 A35 1.84594 -0.00028 -0.00099 -0.00982 -0.01007 1.83587 A36 2.05146 -0.00293 -0.00272 -0.03532 -0.03910 2.01236 A37 1.86582 0.00148 0.00936 0.03915 0.04896 1.91479 A38 2.05331 0.00758 0.00327 0.01682 0.01897 2.07229 A39 1.97069 0.00892 -0.00231 0.02745 0.02389 1.99457 A40 1.81577 -0.00393 -0.00356 -0.01501 -0.01800 1.79777 A41 1.90784 -0.00414 0.00069 -0.00937 -0.01006 1.89777 A42 2.05146 -0.00293 -0.00272 -0.03532 -0.03910 2.01236 A43 1.86582 0.00148 0.00936 0.03915 0.04896 1.91479 A44 1.84594 -0.00028 -0.00099 -0.00982 -0.01007 1.83587 A45 2.05331 0.00758 0.00327 0.01682 0.01897 2.07229 D1 0.03453 -0.00236 -0.00100 -0.03559 -0.03732 -0.00279 D2 2.98387 -0.00078 -0.00453 -0.00793 -0.01163 2.97224 D3 -1.68901 0.00232 0.00096 0.01952 0.01961 -1.66940 D4 -0.02146 0.00153 0.00067 0.02237 0.02316 0.00171 D5 2.97062 -0.00136 -0.01055 -0.05380 -0.06513 2.90550 D6 -2.90209 -0.00312 0.00320 -0.03342 -0.02885 -2.93094 D7 0.08999 -0.00601 -0.00802 -0.10959 -0.11714 -0.02714 D8 1.62003 -0.00403 -0.00074 -0.01832 -0.01751 1.60252 D9 -1.67108 -0.00692 -0.01195 -0.09450 -0.10580 -1.77687 D10 1.59728 0.00081 0.00204 0.04733 0.05020 1.64748 D11 -0.31273 0.00450 0.00085 0.06123 0.06189 -0.25083 D12 -2.71842 0.00955 0.00714 0.10391 0.11155 -2.60687 D13 -0.03453 0.00236 0.00100 0.03559 0.03732 0.00279 D14 -2.98387 0.00078 0.00453 0.00793 0.01163 -2.97224 D15 1.68901 -0.00232 -0.00096 -0.01952 -0.01961 1.66940 D16 0.02146 -0.00153 -0.00067 -0.02237 -0.02316 -0.00171 D17 -2.97062 0.00136 0.01055 0.05380 0.06513 -2.90550 D18 2.90209 0.00312 -0.00320 0.03342 0.02885 2.93094 D19 -0.08999 0.00601 0.00802 0.10959 0.11714 0.02714 D20 -1.62003 0.00403 0.00074 0.01832 0.01751 -1.60252 D21 1.67108 0.00692 0.01195 0.09450 0.10580 1.77687 D22 -1.59728 -0.00081 -0.00204 -0.04733 -0.05020 -1.64748 D23 0.31273 -0.00450 -0.00085 -0.06123 -0.06189 0.25083 D24 2.71842 -0.00955 -0.00714 -0.10391 -0.11155 2.60687 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97224 0.00317 0.01263 0.08477 0.09716 -2.87508 D27 2.97224 -0.00317 -0.01263 -0.08477 -0.09716 2.87508 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.01042 0.00107 0.00232 0.01957 0.02150 0.03192 D30 2.89732 -0.00070 -0.00066 -0.00736 -0.00846 2.88886 D31 3.07969 -0.00130 -0.00757 -0.04331 -0.05009 3.02960 D32 -0.31660 -0.00307 -0.01056 -0.07024 -0.08005 -0.39665 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.07289 0.00263 0.00939 0.06156 0.07174 -3.00115 D35 3.07289 -0.00263 -0.00939 -0.06156 -0.07174 3.00115 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.30136 0.00455 0.00963 0.07170 0.08186 0.38323 D38 2.54484 0.00378 0.00151 0.03380 0.03450 2.57934 D39 -1.77305 -0.00016 -0.00108 0.01145 0.01068 -1.76237 D40 -3.08238 0.00297 0.00692 0.04696 0.05454 -3.02784 D41 -0.83891 0.00221 -0.00120 0.00907 0.00718 -0.83173 D42 1.12639 -0.00173 -0.00379 -0.01328 -0.01664 1.10975 D43 -3.07969 0.00130 0.00757 0.04331 0.05009 -3.02960 D44 0.31660 0.00307 0.01056 0.07024 0.08005 0.39665 D45 -0.01042 -0.00107 -0.00232 -0.01957 -0.02150 -0.03192 D46 -2.89732 0.00070 0.00066 0.00736 0.00846 -2.88886 D47 -2.54484 -0.00378 -0.00151 -0.03380 -0.03450 -2.57934 D48 1.77305 0.00016 0.00108 -0.01145 -0.01068 1.76237 D49 -0.30136 -0.00455 -0.00963 -0.07170 -0.08186 -0.38323 D50 0.83891 -0.00221 0.00120 -0.00907 -0.00718 0.83173 D51 -1.12639 0.00173 0.00379 0.01328 0.01664 -1.10975 D52 3.08238 -0.00297 -0.00692 -0.04696 -0.05454 3.02784 D53 1.01669 0.00384 -0.00988 -0.05628 -0.06553 0.95115 D54 3.02619 -0.00258 -0.01112 -0.07720 -0.08807 2.93812 D55 -1.17646 -0.00270 -0.00149 -0.05605 -0.05698 -1.23344 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.11455 0.00011 0.00969 0.02568 0.03591 -2.07864 D58 2.09865 0.00119 0.00558 0.03090 0.03770 2.13634 D59 2.11455 -0.00011 -0.00969 -0.02568 -0.03591 2.07864 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06998 0.00109 -0.00412 0.00522 0.00179 -2.06820 D62 -2.09865 -0.00119 -0.00558 -0.03090 -0.03770 -2.13634 D63 2.06998 -0.00109 0.00412 -0.00522 -0.00179 2.06820 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -1.01669 -0.00384 0.00988 0.05628 0.06553 -0.95115 D66 1.17646 0.00270 0.00149 0.05605 0.05698 1.23344 D67 -3.02619 0.00258 0.01112 0.07720 0.08807 -2.93812 Item Value Threshold Converged? Maximum Force 0.057620 0.000450 NO RMS Force 0.007409 0.000300 NO Maximum Displacement 0.139928 0.001800 NO RMS Displacement 0.050194 0.001200 NO Predicted change in Energy=-2.531633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368707 -0.436355 -1.133203 2 8 0 -2.070178 -0.015676 0.000000 3 6 0 -1.368707 -0.436355 1.133203 4 6 0 -0.136447 -1.170734 0.691008 5 6 0 -0.136447 -1.170734 -0.691008 6 1 0 0.443111 -1.772217 1.392345 7 1 0 0.443111 -1.772217 -1.392345 8 8 0 -1.941525 -0.307157 2.197248 9 8 0 -1.941525 -0.307157 -2.197248 10 6 0 2.342680 -0.279240 0.732037 11 6 0 1.327483 0.371189 1.375409 12 1 0 3.071028 -0.905590 1.276252 13 1 0 1.235125 0.303313 2.475544 14 6 0 2.342680 -0.279240 -0.732037 15 6 0 1.327483 0.371189 -1.375409 16 1 0 3.071028 -0.905590 -1.276252 17 1 0 1.235125 0.303313 -2.475544 18 6 0 0.513969 1.459240 -0.762551 19 1 0 -0.497878 1.322662 -1.245179 20 1 0 0.889536 2.447318 -1.141221 21 6 0 0.513969 1.459240 0.762551 22 1 0 -0.497878 1.322662 1.245179 23 1 0 0.889536 2.447318 1.141221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397562 0.000000 3 C 2.266405 1.397562 0.000000 4 C 2.320673 2.356049 1.501104 0.000000 5 C 1.501104 2.356049 2.320673 1.382016 0.000000 6 H 3.383135 3.367593 2.265914 1.090661 2.244555 7 H 2.265914 3.367593 3.383135 2.244555 1.090661 8 O 3.381821 2.220228 1.215321 2.504562 3.513701 9 O 1.215321 2.220228 3.381821 3.513701 2.504562 10 C 4.156705 4.480922 3.736310 2.634865 2.994309 11 C 3.770239 3.685853 2.824930 2.233612 2.964911 12 H 5.073155 5.371476 4.466754 3.271193 3.772043 13 H 4.511109 4.141871 3.021412 2.690464 3.752476 14 C 3.736310 4.480922 4.156705 2.994309 2.634865 15 C 2.824930 3.685853 3.770239 2.964911 2.233612 16 H 4.466754 5.371476 5.073155 3.772043 3.271193 17 H 3.021412 4.141871 4.511109 3.752476 2.690464 18 C 2.697245 3.071592 3.275917 3.074515 2.710152 19 H 1.965966 2.411171 3.083696 3.177495 2.579682 20 H 3.662690 4.016047 4.311408 4.183301 3.787563 21 C 3.275917 3.071592 2.697245 2.710152 3.074515 22 H 3.083696 2.411171 1.965966 2.579682 3.177495 23 H 4.311408 4.016047 3.662690 3.787563 4.183301 6 7 8 9 10 6 H 0.000000 7 H 2.784689 0.000000 8 O 2.912174 4.551710 0.000000 9 O 4.551710 2.912174 4.394497 0.000000 10 C 2.504666 3.217194 4.527918 5.189981 0.000000 11 C 2.318748 3.610646 3.438312 4.889831 1.366606 12 H 2.769561 3.844268 5.131476 6.127725 1.104072 13 H 2.471525 4.460457 3.246726 5.683201 2.146128 14 C 3.217194 2.504666 5.189981 4.527918 1.464073 15 C 3.610646 2.318748 4.889831 3.438312 2.427965 16 H 3.844268 2.769561 6.127725 5.131476 2.226214 17 H 4.460457 2.471525 5.683201 3.246726 3.443054 18 C 3.884703 3.293020 4.232024 3.347830 2.932625 19 H 4.173759 3.238116 4.073172 2.376313 3.813691 20 H 4.941936 4.250511 5.171791 4.088672 3.613149 21 C 3.293020 3.884703 3.347830 4.232024 2.523377 22 H 3.238116 4.173759 2.376313 4.073172 3.301238 23 H 4.250511 4.941936 4.088672 5.171791 3.116598 11 12 13 14 15 11 C 0.000000 12 H 2.163319 0.000000 13 H 1.106090 2.504055 0.000000 14 C 2.427965 2.226214 3.443054 0.000000 15 C 2.750818 3.420734 3.852659 1.366606 0.000000 16 H 3.420734 2.552504 4.348328 1.104072 2.163319 17 H 3.852659 4.348328 4.951088 2.146128 1.106090 18 C 2.533088 4.035801 3.513046 2.523377 1.490387 19 H 3.332375 4.905079 4.229202 3.301238 2.062571 20 H 3.291737 4.673872 4.218670 3.116598 2.134702 21 C 1.490387 3.520634 2.188739 2.932625 2.533088 22 H 2.062571 4.207512 2.357152 3.813691 3.332375 23 H 2.134702 4.002391 2.548844 3.613149 3.291737 16 17 18 19 20 16 H 0.000000 17 H 2.504055 0.000000 18 C 3.520634 2.188739 0.000000 19 H 4.207512 2.357152 1.129343 0.000000 20 H 4.002391 2.548844 1.122827 1.789016 0.000000 21 C 4.035801 3.513046 1.525103 2.252436 2.177544 22 H 4.905079 4.229202 2.252436 2.490357 2.980717 23 H 4.673872 4.218670 2.177544 2.980717 2.282441 21 22 23 21 C 0.000000 22 H 1.129343 0.000000 23 H 1.122827 1.789016 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222139 -1.356470 1.133203 2 8 0 0.290390 -1.993922 0.000000 3 6 0 -0.222139 -1.356470 -1.133203 4 6 0 -1.117913 -0.236038 -0.691008 5 6 0 -1.117913 -0.236038 0.691008 6 1 0 -1.792904 0.255954 -1.392345 7 1 0 -1.792904 0.255954 1.392345 8 8 0 -0.015929 -1.906279 -2.197248 9 8 0 -0.015929 -1.906279 2.197248 10 6 0 -0.573313 2.341605 -0.732037 11 6 0 0.209656 1.424739 -1.375409 12 1 0 -1.293256 2.977597 -1.276252 13 1 0 0.155028 1.323977 -2.475544 14 6 0 -0.573313 2.341605 0.732037 15 6 0 0.209656 1.424739 1.375409 16 1 0 -1.293256 2.977597 1.276252 17 1 0 0.155028 1.323977 2.475544 18 6 0 1.398606 0.767427 0.762551 19 1 0 1.401481 -0.253592 1.245179 20 1 0 2.326141 1.274405 1.141221 21 6 0 1.398606 0.767427 -0.762551 22 1 0 1.401481 -0.253592 -1.245179 23 1 0 2.326141 1.274405 -1.141221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405427 0.9069762 0.6845186 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 473.8611017914 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000000 0.000000 -0.012084 Ang= -1.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 25 Cut=1.00D-07 Err=6.80D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.319044508416E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965361 -0.029505408 0.002089538 2 8 -0.012612826 0.011245845 0.000000000 3 6 0.000965361 -0.029505408 -0.002089538 4 6 -0.015036887 -0.012099571 -0.009789763 5 6 -0.015036887 -0.012099571 0.009789763 6 1 -0.003040137 -0.004399965 -0.001263103 7 1 -0.003040137 -0.004399965 0.001263103 8 8 -0.003582488 0.005165071 0.013682559 9 8 -0.003582488 0.005165071 -0.013682559 10 6 -0.000950397 0.004364470 -0.031362693 11 6 0.027136213 0.015971144 0.003699943 12 1 -0.002882354 0.002237622 -0.003923660 13 1 -0.000675050 -0.001571083 -0.001378273 14 6 -0.000950397 0.004364470 0.031362693 15 6 0.027136213 0.015971144 -0.003699943 16 1 -0.002882354 0.002237622 0.003923660 17 1 -0.000675050 -0.001571083 0.001378273 18 6 0.003438471 -0.003541362 0.000399782 19 1 -0.001367770 0.016861937 0.009813811 20 1 0.002301451 0.000894224 0.001503591 21 6 0.003438471 -0.003541362 -0.000399782 22 1 -0.001367770 0.016861937 -0.009813811 23 1 0.002301451 0.000894224 -0.001503591 ------------------------------------------------------------------- Cartesian Forces: Max 0.031362693 RMS 0.011035576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038736490 RMS 0.006186103 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.94D-02 DEPred=-2.53D-02 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 1.4270D+00 1.8726D+00 Trust test= 7.68D-01 RLast= 6.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01219 0.01398 0.01587 0.01717 0.01908 Eigenvalues --- 0.01911 0.01965 0.02067 0.02703 0.02825 Eigenvalues --- 0.02865 0.02881 0.03026 0.03850 0.04087 Eigenvalues --- 0.04167 0.05192 0.05992 0.06668 0.07501 Eigenvalues --- 0.08408 0.09393 0.09529 0.10661 0.13465 Eigenvalues --- 0.14865 0.15303 0.15405 0.15484 0.15816 Eigenvalues --- 0.15995 0.17160 0.17310 0.18026 0.19133 Eigenvalues --- 0.20379 0.21129 0.21521 0.23543 0.29049 Eigenvalues --- 0.30345 0.30955 0.30992 0.32690 0.33349 Eigenvalues --- 0.33423 0.33651 0.33711 0.33723 0.34754 Eigenvalues --- 0.34766 0.39015 0.39649 0.44907 0.47654 Eigenvalues --- 0.48861 0.52789 0.54920 0.70149 0.95337 Eigenvalues --- 1.019901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73212748D-02 EMin= 1.21900160D-02 Quartic linear search produced a step of 0.11973. Iteration 1 RMS(Cart)= 0.03671455 RMS(Int)= 0.00147888 Iteration 2 RMS(Cart)= 0.00180492 RMS(Int)= 0.00083797 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00083797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083797 Iteration 1 RMS(Cart)= 0.00006159 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000942 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64101 0.00951 -0.00113 0.02681 0.02636 2.66737 R2 2.83668 -0.00017 0.00110 -0.00048 0.00085 2.83752 R3 2.29662 0.01422 -0.00134 0.00846 0.00712 2.30374 R4 3.71514 0.01473 0.02778 0.15146 0.17896 3.89409 R5 2.64101 0.00951 -0.00113 0.02681 0.02636 2.66737 R6 2.83668 -0.00017 0.00110 -0.00048 0.00085 2.83752 R7 2.29662 0.01422 -0.00134 0.00846 0.00712 2.30374 R8 3.71514 0.01473 0.02778 0.15146 0.17896 3.89409 R9 2.61163 -0.00037 0.00319 0.01096 0.01473 2.62636 R10 2.06105 0.00000 -0.00028 -0.00131 -0.00159 2.05946 R11 4.22092 0.03135 0.00000 0.00000 0.00000 4.22092 R12 2.06105 0.00000 -0.00028 -0.00131 -0.00159 2.05946 R13 4.22092 0.03135 0.00000 0.00000 0.00000 4.22092 R14 2.58251 -0.00761 0.00317 -0.00281 0.00050 2.58301 R15 2.08639 -0.00510 0.00194 -0.00706 -0.00512 2.08127 R16 2.76670 -0.03874 0.01941 -0.08736 -0.06765 2.69904 R17 2.09021 -0.00122 -0.00033 -0.00531 -0.00563 2.08457 R18 2.81642 0.00003 0.00069 -0.00196 -0.00139 2.81503 R19 2.58251 -0.00761 0.00317 -0.00281 0.00050 2.58301 R20 2.08639 -0.00510 0.00194 -0.00706 -0.00512 2.08127 R21 2.09021 -0.00122 -0.00033 -0.00531 -0.00563 2.08457 R22 2.81642 0.00003 0.00069 -0.00196 -0.00139 2.81503 R23 2.13415 0.00446 -0.00516 -0.01299 -0.01888 2.11527 R24 2.12184 0.00105 -0.00154 -0.00313 -0.00467 2.11717 R25 2.88203 -0.01078 0.00246 -0.03620 -0.03546 2.84657 R26 2.13415 0.00446 -0.00516 -0.01299 -0.01888 2.11527 R27 2.12184 0.00105 -0.00154 -0.00313 -0.00467 2.11717 A1 1.89698 0.00051 -0.00078 0.00046 -0.00228 1.89471 A2 2.02789 -0.00043 0.00734 0.02613 0.03207 2.05996 A3 1.56999 -0.00296 -0.00267 -0.03490 -0.03706 1.53293 A4 2.34177 0.00060 -0.00569 -0.00825 -0.01612 2.32565 A5 1.66181 -0.00183 -0.00553 -0.04776 -0.05411 1.60770 A6 1.63463 0.00086 0.00427 -0.01031 -0.00692 1.62771 A7 1.89118 -0.00438 0.00237 -0.00840 -0.00480 1.88638 A8 1.89698 0.00051 -0.00078 0.00046 -0.00228 1.89471 A9 2.02789 -0.00043 0.00734 0.02613 0.03207 2.05996 A10 1.56999 -0.00296 -0.00267 -0.03490 -0.03706 1.53293 A11 2.34177 0.00060 -0.00569 -0.00825 -0.01612 2.32565 A12 1.66181 -0.00183 -0.00553 -0.04776 -0.05411 1.60770 A13 1.63463 0.00086 0.00427 -0.01031 -0.00692 1.62771 A14 1.86981 0.00168 -0.00036 0.00365 0.00369 1.87350 A15 2.11366 -0.00069 -0.00009 -0.00673 -0.00835 2.10531 A16 2.26925 -0.00128 -0.00175 -0.01066 -0.01420 2.25505 A17 1.86981 0.00168 -0.00036 0.00365 0.00369 1.87350 A18 2.11366 -0.00069 -0.00009 -0.00673 -0.00835 2.10531 A19 2.26925 -0.00128 -0.00175 -0.01066 -0.01420 2.25505 A20 2.12705 -0.00007 -0.00262 -0.00853 -0.01112 2.11594 A21 2.06097 0.00350 -0.00103 0.00871 0.00667 2.06764 A22 2.08623 -0.00357 0.00284 -0.00423 -0.00147 2.08477 A23 2.09563 -0.00060 0.00220 0.00809 0.01063 2.10626 A24 2.16441 -0.00024 -0.00479 -0.02382 -0.02964 2.13477 A25 1.99130 0.00063 0.00176 0.00948 0.01139 2.00269 A26 2.06097 0.00350 -0.00103 0.00871 0.00667 2.06764 A27 2.08623 -0.00357 0.00284 -0.00423 -0.00147 2.08477 A28 2.12705 -0.00007 -0.00262 -0.00853 -0.01112 2.11594 A29 2.09563 -0.00060 0.00220 0.00809 0.01063 2.10626 A30 2.16441 -0.00024 -0.00479 -0.02382 -0.02964 2.13477 A31 1.99130 0.00063 0.00176 0.00948 0.01139 2.00269 A32 1.79777 0.00515 -0.00216 0.04962 0.04874 1.84651 A33 1.89777 0.00034 -0.00120 -0.00859 -0.01000 1.88777 A34 1.99457 -0.00374 0.00286 -0.00243 -0.00005 1.99452 A35 1.83587 -0.00035 -0.00121 0.00391 0.00300 1.83887 A36 2.01236 -0.00096 -0.00468 -0.04278 -0.04896 1.96340 A37 1.91479 0.00002 0.00586 0.00298 0.00932 1.92411 A38 2.07229 0.00505 0.00227 0.00045 0.00047 2.07276 A39 1.99457 -0.00374 0.00286 -0.00243 -0.00005 1.99452 A40 1.79777 0.00515 -0.00216 0.04962 0.04874 1.84651 A41 1.89777 0.00034 -0.00120 -0.00859 -0.01000 1.88777 A42 2.01236 -0.00096 -0.00468 -0.04278 -0.04896 1.96340 A43 1.91479 0.00002 0.00586 0.00298 0.00932 1.92411 A44 1.83587 -0.00035 -0.00121 0.00391 0.00300 1.83887 A45 2.07229 0.00505 0.00227 0.00045 0.00047 2.07276 D1 -0.00279 -0.00189 -0.00447 -0.05018 -0.05548 -0.05826 D2 2.97224 0.00154 -0.00139 0.03990 0.04053 3.01277 D3 -1.66940 0.00103 0.00235 0.01210 0.01411 -1.65529 D4 0.00171 0.00117 0.00277 0.03075 0.03412 0.03583 D5 2.90550 -0.00007 -0.00780 -0.02316 -0.03114 2.87436 D6 -2.93094 -0.00300 -0.00345 -0.08730 -0.08927 -3.02021 D7 -0.02714 -0.00423 -0.01402 -0.14121 -0.15454 -0.18169 D8 1.60252 -0.00255 -0.00210 -0.02251 -0.02346 1.57906 D9 -1.77687 -0.00378 -0.01267 -0.07642 -0.08873 -1.86560 D10 1.64748 0.00319 0.00601 0.07883 0.08520 1.73268 D11 -0.25083 0.00302 0.00741 0.08316 0.08981 -0.16102 D12 -2.60687 0.00258 0.01336 0.10224 0.11512 -2.49175 D13 0.00279 0.00189 0.00447 0.05018 0.05548 0.05826 D14 -2.97224 -0.00154 0.00139 -0.03990 -0.04053 -3.01277 D15 1.66940 -0.00103 -0.00235 -0.01210 -0.01411 1.65529 D16 -0.00171 -0.00117 -0.00277 -0.03075 -0.03412 -0.03583 D17 -2.90550 0.00007 0.00780 0.02316 0.03114 -2.87436 D18 2.93094 0.00300 0.00345 0.08730 0.08927 3.02021 D19 0.02714 0.00423 0.01402 0.14121 0.15454 0.18169 D20 -1.60252 0.00255 0.00210 0.02251 0.02346 -1.57906 D21 1.77687 0.00378 0.01267 0.07642 0.08873 1.86560 D22 -1.64748 -0.00319 -0.00601 -0.07883 -0.08520 -1.73268 D23 0.25083 -0.00302 -0.00741 -0.08316 -0.08981 0.16102 D24 2.60687 -0.00258 -0.01336 -0.10224 -0.11512 2.49175 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.87508 0.00121 0.01163 0.05938 0.07130 -2.80378 D27 2.87508 -0.00121 -0.01163 -0.05938 -0.07130 2.80378 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.03192 0.00001 0.00257 0.00563 0.00796 0.03988 D30 2.88886 -0.00079 -0.00101 -0.02000 -0.02125 2.86761 D31 3.02960 -0.00141 -0.00600 -0.02716 -0.03345 2.99615 D32 -0.39665 -0.00222 -0.00958 -0.05280 -0.06266 -0.45931 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.00115 0.00111 0.00859 0.03241 0.04149 -2.95966 D35 3.00115 -0.00111 -0.00859 -0.03241 -0.04149 2.95966 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.38323 0.00070 0.00980 0.04851 0.05854 0.44176 D38 2.57934 0.00094 0.00413 0.02920 0.03220 2.61154 D39 -1.76237 0.00302 0.00128 0.05283 0.05404 -1.70833 D40 -3.02784 -0.00023 0.00653 0.02443 0.03130 -2.99653 D41 -0.83173 0.00001 0.00086 0.00512 0.00497 -0.82676 D42 1.10975 0.00209 -0.00199 0.02876 0.02680 1.13655 D43 -3.02960 0.00141 0.00600 0.02716 0.03345 -2.99615 D44 0.39665 0.00222 0.00958 0.05280 0.06266 0.45931 D45 -0.03192 -0.00001 -0.00257 -0.00563 -0.00796 -0.03988 D46 -2.88886 0.00079 0.00101 0.02000 0.02125 -2.86761 D47 -2.57934 -0.00094 -0.00413 -0.02920 -0.03220 -2.61154 D48 1.76237 -0.00302 -0.00128 -0.05283 -0.05404 1.70833 D49 -0.38323 -0.00070 -0.00980 -0.04851 -0.05854 -0.44176 D50 0.83173 -0.00001 -0.00086 -0.00512 -0.00497 0.82676 D51 -1.10975 -0.00209 0.00199 -0.02876 -0.02680 -1.13655 D52 3.02784 0.00023 -0.00653 -0.02443 -0.03130 2.99653 D53 0.95115 -0.00250 -0.00785 -0.07107 -0.07957 0.87158 D54 2.93812 -0.00020 -0.01054 -0.05929 -0.06929 2.86883 D55 -1.23344 -0.00099 -0.00682 -0.07843 -0.08407 -1.31751 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.07864 -0.00326 0.00430 -0.03188 -0.02736 -2.10601 D58 2.13634 -0.00219 0.00451 -0.01069 -0.00602 2.13033 D59 2.07864 0.00326 -0.00430 0.03188 0.02736 2.10601 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06820 0.00107 0.00021 0.02119 0.02134 -2.04685 D62 -2.13634 0.00219 -0.00451 0.01069 0.00602 -2.13033 D63 2.06820 -0.00107 -0.00021 -0.02119 -0.02134 2.04685 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.95115 0.00250 0.00785 0.07107 0.07957 -0.87158 D66 1.23344 0.00099 0.00682 0.07843 0.08407 1.31751 D67 -2.93812 0.00020 0.01054 0.05929 0.06929 -2.86883 Item Value Threshold Converged? Maximum Force 0.038926 0.000450 NO RMS Force 0.004853 0.000300 NO Maximum Displacement 0.120469 0.001800 NO RMS Displacement 0.037270 0.001200 NO Predicted change in Energy=-1.063813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418443 -0.475305 -1.142528 2 8 0 -2.122140 -0.037343 0.000000 3 6 0 -1.418443 -0.475305 1.142528 4 6 0 -0.159827 -1.161002 0.694905 5 6 0 -0.159827 -1.161002 -0.694905 6 1 0 0.405936 -1.787959 1.383774 7 1 0 0.405936 -1.787959 -1.383774 8 8 0 -1.939302 -0.313976 2.232873 9 8 0 -1.939302 -0.313976 -2.232873 10 6 0 2.375297 -0.239218 0.714136 11 6 0 1.333143 0.358918 1.365657 12 1 0 3.106993 -0.859242 1.255607 13 1 0 1.223618 0.263247 2.459138 14 6 0 2.375297 -0.239218 -0.714136 15 6 0 1.333143 0.358918 -1.365657 16 1 0 3.106993 -0.859242 -1.255607 17 1 0 1.223618 0.263247 -2.459138 18 6 0 0.537332 1.459193 -0.753170 19 1 0 -0.492578 1.365240 -1.181429 20 1 0 0.932186 2.433366 -1.140823 21 6 0 0.537332 1.459193 0.753170 22 1 0 -0.492578 1.365240 1.181429 23 1 0 0.932186 2.433366 1.140823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411513 0.000000 3 C 2.285056 1.411513 0.000000 4 C 2.330333 2.365623 1.501552 0.000000 5 C 1.501552 2.365623 2.330333 1.389810 0.000000 6 H 3.381363 3.372039 2.260446 1.089818 2.243673 7 H 2.260446 3.372039 3.381363 2.243673 1.089818 8 O 3.419159 2.257360 1.219087 2.499865 3.529287 9 O 1.219087 2.257360 3.419159 3.529287 2.499865 10 C 4.230295 4.558254 3.825142 2.697574 3.043343 11 C 3.815514 3.736445 2.883910 2.233612 2.963956 12 H 5.135954 5.440211 4.543100 3.328297 3.816762 13 H 4.527465 4.163149 3.042928 2.656111 3.726982 14 C 3.825142 4.558254 4.230295 3.043343 2.697574 15 C 2.883910 3.736445 3.815514 2.963956 2.233612 16 H 4.543100 5.440211 5.135954 3.816762 3.328297 17 H 3.042928 4.163149 4.527465 3.726982 2.656111 18 C 2.778298 3.143196 3.340810 3.073821 2.711982 19 H 2.060666 2.453260 3.105738 3.164372 2.594094 20 H 3.739763 4.090817 4.381725 4.181132 3.782964 21 C 3.340810 3.143196 2.778298 2.711982 3.073821 22 H 3.105738 2.453260 2.060666 2.594094 3.164372 23 H 4.381725 4.090817 3.739763 3.782964 4.181132 6 7 8 9 10 6 H 0.000000 7 H 2.767547 0.000000 8 O 2.897194 4.555535 0.000000 9 O 4.555535 2.897194 4.465745 0.000000 10 C 2.593337 3.267752 4.574703 5.225534 0.000000 11 C 2.338615 3.609455 3.451629 4.910305 1.366869 12 H 2.859135 3.889030 5.168893 6.158887 1.101363 13 H 2.456107 4.432158 3.223111 5.687900 2.150317 14 C 3.267752 2.593337 5.225534 4.574703 1.428272 15 C 3.609455 2.338615 4.910305 3.451629 2.401956 16 H 3.889030 2.859135 6.158887 5.168893 2.190821 17 H 4.432158 2.456107 5.687900 3.223111 3.412990 18 C 3.889446 3.310426 4.265477 3.386350 2.900983 19 H 4.162962 3.284956 4.070655 2.453224 3.793700 20 H 4.946727 4.260933 5.212979 4.121396 3.558953 21 C 3.310426 3.889446 3.386350 4.265477 2.502846 22 H 3.284956 4.162962 2.453224 4.070655 3.319240 23 H 4.260933 4.946727 4.121396 5.212979 3.067138 11 12 13 14 15 11 C 0.000000 12 H 2.154662 0.000000 13 H 1.103108 2.501113 0.000000 14 C 2.401956 2.190821 3.412990 0.000000 15 C 2.731315 3.391384 3.827559 1.366869 0.000000 16 H 3.391384 2.511214 4.313515 1.101363 2.154662 17 H 3.827559 4.313515 4.918275 2.150317 1.103108 18 C 2.516615 4.001685 3.495739 2.502846 1.489652 19 H 3.291442 4.883071 4.172942 3.319240 2.092817 20 H 3.278192 4.616701 4.213557 3.067138 2.124772 21 C 1.489652 3.497247 2.193536 2.900983 2.516615 22 H 2.092817 4.232108 2.406711 3.793700 3.291442 23 H 2.124772 3.947687 2.555837 3.558953 3.278192 16 17 18 19 20 16 H 0.000000 17 H 2.501113 0.000000 18 C 3.497247 2.193536 0.000000 19 H 4.232108 2.406711 1.119352 0.000000 20 H 3.947687 2.555837 1.120356 1.781150 0.000000 21 C 4.001685 3.495739 1.506340 2.193677 2.166132 22 H 4.883071 4.172942 2.193677 2.362858 2.926380 23 H 4.616701 4.213557 2.166132 2.926380 2.281645 21 22 23 21 C 0.000000 22 H 1.119352 0.000000 23 H 1.120356 1.781150 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231836 -1.409395 1.142528 2 8 0 0.307110 -2.039107 0.000000 3 6 0 -0.231836 -1.409395 -1.142528 4 6 0 -1.099265 -0.268405 -0.694905 5 6 0 -1.099265 -0.268405 0.694905 6 1 0 -1.804278 0.196482 -1.383774 7 1 0 -1.804278 0.196482 1.383774 8 8 0 0.006096 -1.900017 -2.232873 9 8 0 0.006096 -1.900017 2.232873 10 6 0 -0.569797 2.376629 -0.714136 11 6 0 0.178469 1.436444 -1.365657 12 1 0 -1.292946 3.006600 -1.255607 13 1 0 0.100385 1.313760 -2.459138 14 6 0 -0.569797 2.376629 0.714136 15 6 0 0.178469 1.436444 1.365657 16 1 0 -1.292946 3.006600 1.255607 17 1 0 0.100385 1.313760 2.459138 18 6 0 1.386048 0.815417 0.753170 19 1 0 1.448276 -0.216897 1.181429 20 1 0 2.289643 1.352481 1.140823 21 6 0 1.386048 0.815417 -0.753170 22 1 0 1.448276 -0.216897 -1.181429 23 1 0 2.289643 1.352481 -1.140823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360418 0.8889868 0.6693786 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0652974058 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005407 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 4 Cut=1.00D-07 Err=6.54D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.428651586457E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003444704 -0.014469683 0.005516255 2 8 -0.003699519 -0.001426919 0.000000000 3 6 0.003444704 -0.014469683 -0.005516255 4 6 -0.016273634 -0.012124046 -0.014792649 5 6 -0.016273634 -0.012124046 0.014792649 6 1 -0.000714519 -0.002660086 -0.000650479 7 1 -0.000714519 -0.002660086 0.000650479 8 8 -0.002718584 0.003072227 -0.001900936 9 8 -0.002718584 0.003072227 0.001900936 10 6 0.000167433 -0.002538945 -0.006755717 11 6 0.016438373 0.016800423 0.006787796 12 1 -0.000043209 0.001208081 -0.001369566 13 1 -0.000595113 -0.001272871 -0.000047028 14 6 0.000167433 -0.002538945 0.006755717 15 6 0.016438373 0.016800423 -0.006787796 16 1 -0.000043209 0.001208081 0.001369566 17 1 -0.000595113 -0.001272871 0.000047028 18 6 0.004042036 -0.001911046 -0.009445187 19 1 -0.004958002 0.011454378 0.002837380 20 1 0.003060273 0.003155026 0.000311516 21 6 0.004042036 -0.001911046 0.009445187 22 1 -0.004958002 0.011454378 -0.002837380 23 1 0.003060273 0.003155026 -0.000311516 ------------------------------------------------------------------- Cartesian Forces: Max 0.016800423 RMS 0.007356465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021984882 RMS 0.003656005 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.10D-02 DEPred=-1.06D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 2.4000D+00 1.7247D+00 Trust test= 1.03D+00 RLast= 5.75D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01329 0.01413 0.01755 0.01891 Eigenvalues --- 0.01917 0.02012 0.02166 0.02652 0.02811 Eigenvalues --- 0.02861 0.02905 0.03086 0.03910 0.04156 Eigenvalues --- 0.04233 0.05357 0.06276 0.06850 0.06960 Eigenvalues --- 0.08249 0.09190 0.09601 0.10150 0.13585 Eigenvalues --- 0.14289 0.14983 0.15197 0.15312 0.15708 Eigenvalues --- 0.15931 0.17159 0.17394 0.18377 0.20215 Eigenvalues --- 0.20399 0.20999 0.21464 0.23848 0.28935 Eigenvalues --- 0.30832 0.30955 0.31848 0.33335 0.33386 Eigenvalues --- 0.33574 0.33651 0.33711 0.33800 0.34754 Eigenvalues --- 0.34790 0.39783 0.41675 0.45281 0.46613 Eigenvalues --- 0.47331 0.52807 0.54641 0.68290 0.95337 Eigenvalues --- 1.025681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.51993992D-03 EMin= 1.21789682D-02 Quartic linear search produced a step of 0.39678. Iteration 1 RMS(Cart)= 0.03783011 RMS(Int)= 0.00262975 Iteration 2 RMS(Cart)= 0.00272267 RMS(Int)= 0.00105604 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00105603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105603 Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000261 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66737 -0.00479 0.01046 -0.01746 -0.00611 2.66126 R2 2.83752 -0.00203 0.00034 -0.00650 -0.00593 2.83159 R3 2.30374 -0.00013 0.00282 -0.00323 -0.00040 2.30334 R4 3.89409 0.01221 0.07101 0.14796 0.21887 4.11296 R5 2.66737 -0.00479 0.01046 -0.01746 -0.00611 2.66126 R6 2.83752 -0.00203 0.00034 -0.00650 -0.00593 2.83159 R7 2.30374 -0.00013 0.00282 -0.00323 -0.00040 2.30334 R8 3.89409 0.01221 0.07101 0.14796 0.21887 4.11296 R9 2.62636 -0.00894 0.00584 -0.02014 -0.01356 2.61280 R10 2.05946 0.00075 -0.00063 0.00194 0.00131 2.06077 R11 4.22092 0.02198 0.00000 0.00000 0.00000 4.22092 R12 2.05946 0.00075 -0.00063 0.00194 0.00131 2.06077 R13 4.22092 0.02198 0.00000 0.00000 0.00000 4.22092 R14 2.58301 0.00130 0.00020 0.00703 0.00734 2.59035 R15 2.08127 -0.00138 -0.00203 -0.00201 -0.00405 2.07723 R16 2.69904 -0.00682 -0.02684 -0.00352 -0.03014 2.66891 R17 2.08457 0.00012 -0.00224 -0.00097 -0.00321 2.08136 R18 2.81503 0.00076 -0.00055 -0.00026 -0.00090 2.81414 R19 2.58301 0.00130 0.00020 0.00703 0.00734 2.59035 R20 2.08127 -0.00138 -0.00203 -0.00201 -0.00405 2.07723 R21 2.08457 0.00012 -0.00224 -0.00097 -0.00321 2.08136 R22 2.81503 0.00076 -0.00055 -0.00026 -0.00090 2.81414 R23 2.11527 0.00646 -0.00749 0.01135 0.00321 2.11848 R24 2.11717 0.00371 -0.00185 0.01175 0.00990 2.12706 R25 2.84657 0.00460 -0.01407 0.02954 0.01341 2.85998 R26 2.11527 0.00646 -0.00749 0.01135 0.00321 2.11848 R27 2.11717 0.00371 -0.00185 0.01175 0.00990 2.12706 A1 1.89471 0.00188 -0.00090 0.01150 0.00931 1.90401 A2 2.05996 -0.00515 0.01273 -0.02374 -0.01174 2.04822 A3 1.53293 0.00016 -0.01470 -0.00397 -0.01900 1.51393 A4 2.32565 0.00319 -0.00640 0.01217 0.00472 2.33038 A5 1.60770 0.00337 -0.02147 0.01401 -0.00780 1.59990 A6 1.62771 -0.00254 -0.00275 -0.01003 -0.01265 1.61506 A7 1.88638 -0.00288 -0.00191 -0.01248 -0.01332 1.87305 A8 1.89471 0.00188 -0.00090 0.01150 0.00931 1.90401 A9 2.05996 -0.00515 0.01273 -0.02374 -0.01174 2.04822 A10 1.53293 0.00016 -0.01470 -0.00397 -0.01900 1.51393 A11 2.32565 0.00319 -0.00640 0.01217 0.00472 2.33038 A12 1.60770 0.00337 -0.02147 0.01401 -0.00780 1.59990 A13 1.62771 -0.00254 -0.00275 -0.01003 -0.01265 1.61506 A14 1.87350 -0.00039 0.00147 -0.00439 -0.00254 1.87097 A15 2.10531 0.00080 -0.00331 0.00273 -0.00221 2.10310 A16 2.25505 -0.00078 -0.00564 -0.00858 -0.01560 2.23945 A17 1.87350 -0.00039 0.00147 -0.00439 -0.00254 1.87097 A18 2.10531 0.00080 -0.00331 0.00273 -0.00221 2.10310 A19 2.25505 -0.00078 -0.00564 -0.00858 -0.01560 2.23945 A20 2.11594 0.00038 -0.00441 0.00027 -0.00386 2.11208 A21 2.06764 0.00122 0.00265 0.00664 0.00844 2.07608 A22 2.08477 -0.00158 -0.00058 -0.00349 -0.00394 2.08082 A23 2.10626 -0.00006 0.00422 0.00582 0.01044 2.11670 A24 2.13477 -0.00025 -0.01176 -0.00778 -0.02005 2.11472 A25 2.00269 0.00048 0.00452 0.00734 0.01178 2.01446 A26 2.06764 0.00122 0.00265 0.00664 0.00844 2.07608 A27 2.08477 -0.00158 -0.00058 -0.00349 -0.00394 2.08082 A28 2.11594 0.00038 -0.00441 0.00027 -0.00386 2.11208 A29 2.10626 -0.00006 0.00422 0.00582 0.01044 2.11670 A30 2.13477 -0.00025 -0.01176 -0.00778 -0.02005 2.11472 A31 2.00269 0.00048 0.00452 0.00734 0.01178 2.01446 A32 1.84651 0.00227 0.01934 0.00965 0.03042 1.87693 A33 1.88777 0.00025 -0.00397 0.00402 -0.00103 1.88674 A34 1.99452 -0.00102 -0.00002 0.00078 0.00050 1.99502 A35 1.83887 0.00167 0.00119 0.03200 0.03372 1.87259 A36 1.96340 -0.00244 -0.01943 -0.04056 -0.06298 1.90042 A37 1.92411 -0.00037 0.00370 -0.00181 0.00365 1.92776 A38 2.07276 -0.00124 0.00019 -0.02903 -0.03235 2.04041 A39 1.99452 -0.00102 -0.00002 0.00078 0.00050 1.99502 A40 1.84651 0.00227 0.01934 0.00965 0.03042 1.87693 A41 1.88777 0.00025 -0.00397 0.00402 -0.00103 1.88674 A42 1.96340 -0.00244 -0.01943 -0.04056 -0.06298 1.90042 A43 1.92411 -0.00037 0.00370 -0.00181 0.00365 1.92776 A44 1.83887 0.00167 0.00119 0.03200 0.03372 1.87259 A45 2.07276 -0.00124 0.00019 -0.02903 -0.03235 2.04041 D1 -0.05826 0.00141 -0.02201 0.02572 0.00347 -0.05480 D2 3.01277 0.00057 0.01608 0.02573 0.04244 3.05520 D3 -1.65529 -0.00215 0.00560 0.01260 0.01856 -1.63673 D4 0.03583 -0.00080 0.01354 -0.01554 -0.00185 0.03398 D5 2.87436 -0.00209 -0.01236 -0.04774 -0.06001 2.81435 D6 -3.02021 0.00071 -0.03542 -0.01350 -0.04870 -3.06891 D7 -0.18169 -0.00058 -0.06132 -0.04570 -0.10686 -0.28855 D8 1.57906 0.00055 -0.00931 -0.01473 -0.02439 1.55467 D9 -1.86560 -0.00074 -0.03521 -0.04693 -0.08255 -1.94815 D10 1.73268 0.00362 0.03380 0.06945 0.10303 1.83571 D11 -0.16102 0.00183 0.03563 0.05842 0.09377 -0.06726 D12 -2.49175 -0.00150 0.04568 0.04562 0.09100 -2.40075 D13 0.05826 -0.00141 0.02201 -0.02572 -0.00347 0.05480 D14 -3.01277 -0.00057 -0.01608 -0.02573 -0.04244 -3.05520 D15 1.65529 0.00215 -0.00560 -0.01260 -0.01856 1.63673 D16 -0.03583 0.00080 -0.01354 0.01554 0.00185 -0.03398 D17 -2.87436 0.00209 0.01236 0.04774 0.06001 -2.81435 D18 3.02021 -0.00071 0.03542 0.01350 0.04870 3.06891 D19 0.18169 0.00058 0.06132 0.04570 0.10686 0.28855 D20 -1.57906 -0.00055 0.00931 0.01473 0.02439 -1.55467 D21 1.86560 0.00074 0.03521 0.04693 0.08255 1.94815 D22 -1.73268 -0.00362 -0.03380 -0.06945 -0.10303 -1.83571 D23 0.16102 -0.00183 -0.03563 -0.05842 -0.09377 0.06726 D24 2.49175 0.00150 -0.04568 -0.04562 -0.09100 2.40075 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.80378 0.00106 0.02829 0.03315 0.06075 -2.74303 D27 2.80378 -0.00106 -0.02829 -0.03315 -0.06075 2.74303 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.03988 -0.00107 0.00316 -0.04352 -0.04072 -0.00084 D30 2.86761 -0.00033 -0.00843 -0.02134 -0.03014 2.83746 D31 2.99615 -0.00111 -0.01327 -0.02276 -0.03709 2.95906 D32 -0.45931 -0.00037 -0.02486 -0.00058 -0.02651 -0.48582 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.95966 -0.00017 0.01646 -0.02077 -0.00354 -2.96320 D35 2.95966 0.00017 -0.01646 0.02077 0.00354 2.96320 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.44176 -0.00018 0.02323 -0.00099 0.02313 0.46489 D38 2.61154 -0.00228 0.01278 -0.04507 -0.03456 2.57698 D39 -1.70833 0.00081 0.02144 -0.00221 0.01884 -1.68949 D40 -2.99653 0.00044 0.01242 0.01993 0.03331 -2.96322 D41 -0.82676 -0.00166 0.00197 -0.02416 -0.02438 -0.85114 D42 1.13655 0.00143 0.01063 0.01870 0.02902 1.16558 D43 -2.99615 0.00111 0.01327 0.02276 0.03709 -2.95906 D44 0.45931 0.00037 0.02486 0.00058 0.02651 0.48582 D45 -0.03988 0.00107 -0.00316 0.04352 0.04072 0.00084 D46 -2.86761 0.00033 0.00843 0.02134 0.03014 -2.83746 D47 -2.61154 0.00228 -0.01278 0.04507 0.03456 -2.57698 D48 1.70833 -0.00081 -0.02144 0.00221 -0.01884 1.68949 D49 -0.44176 0.00018 -0.02323 0.00099 -0.02313 -0.46489 D50 0.82676 0.00166 -0.00197 0.02416 0.02438 0.85114 D51 -1.13655 -0.00143 -0.01063 -0.01870 -0.02902 -1.16558 D52 2.99653 -0.00044 -0.01242 -0.01993 -0.03331 2.96322 D53 0.87158 -0.00166 -0.03157 -0.07487 -0.10558 0.76600 D54 2.86883 0.00033 -0.02749 -0.05226 -0.07678 2.79205 D55 -1.31751 -0.00042 -0.03336 -0.05667 -0.08697 -1.40447 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.10601 -0.00037 -0.01086 0.01783 0.00696 -2.09904 D58 2.13033 -0.00069 -0.00239 0.00445 0.00180 2.13212 D59 2.10601 0.00037 0.01086 -0.01783 -0.00696 2.09904 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.04685 -0.00032 0.00847 -0.01338 -0.00517 -2.05202 D62 -2.13033 0.00069 0.00239 -0.00445 -0.00180 -2.13212 D63 2.04685 0.00032 -0.00847 0.01338 0.00517 2.05202 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.87158 0.00166 0.03157 0.07487 0.10558 -0.76600 D66 1.31751 0.00042 0.03336 0.05667 0.08697 1.40447 D67 -2.86883 -0.00033 0.02749 0.05226 0.07678 -2.79205 Item Value Threshold Converged? Maximum Force 0.010991 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.149983 0.001800 NO RMS Displacement 0.040049 0.001200 NO Predicted change in Energy=-5.389899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418696 -0.525143 -1.134376 2 8 0 -2.140370 -0.106062 0.000000 3 6 0 -1.418696 -0.525143 1.134376 4 6 0 -0.143729 -1.175841 0.691316 5 6 0 -0.143729 -1.175841 -0.691316 6 1 0 0.407728 -1.830121 1.367353 7 1 0 0.407728 -1.830121 -1.367353 8 8 0 -1.929883 -0.336307 2.224642 9 8 0 -1.929883 -0.336307 -2.224642 10 6 0 2.349122 -0.235159 0.706163 11 6 0 1.315427 0.373255 1.369688 12 1 0 3.076405 -0.860752 1.242802 13 1 0 1.183688 0.252528 2.456506 14 6 0 2.349122 -0.235159 -0.706163 15 6 0 1.315427 0.373255 -1.369688 16 1 0 3.076405 -0.860752 -1.242802 17 1 0 1.183688 0.252528 -2.456506 18 6 0 0.566014 1.504758 -0.756718 19 1 0 -0.492978 1.444608 -1.119586 20 1 0 1.000370 2.465797 -1.150032 21 6 0 0.566014 1.504758 0.756718 22 1 0 -0.492978 1.444608 1.119586 23 1 0 1.000370 2.465797 1.150032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408280 0.000000 3 C 2.268751 1.408280 0.000000 4 C 2.319935 2.368316 1.498416 0.000000 5 C 1.498416 2.368316 2.319935 1.382632 0.000000 6 H 3.361166 3.366725 2.256783 1.090511 2.229419 7 H 2.256783 3.366725 3.361166 2.229419 1.090511 8 O 3.402936 2.246408 1.218874 2.499250 3.521076 9 O 1.218874 2.246408 3.402936 3.521076 2.499250 10 C 4.203347 4.546524 3.803145 2.664472 3.008677 11 C 3.814823 3.748109 2.887545 2.233612 2.962528 12 H 5.096032 5.415613 4.508916 3.282177 3.769531 13 H 4.502399 4.148779 3.020795 2.630241 3.702844 14 C 3.803145 4.546524 4.203347 3.008677 2.664472 15 C 2.887545 3.748109 3.814823 2.962528 2.233612 16 H 4.508916 5.415613 5.096032 3.769531 3.282177 17 H 3.020795 4.148779 4.502399 3.702844 2.630241 18 C 2.863947 3.239117 3.411129 3.128282 2.773738 19 H 2.176486 2.524272 3.133243 3.204386 2.678085 20 H 3.846797 4.219157 4.473938 4.238049 3.844595 21 C 3.411129 3.239117 2.863947 2.773738 3.128282 22 H 3.133243 2.524272 2.176486 2.678085 3.204386 23 H 4.473938 4.219157 3.846797 3.844595 4.238049 6 7 8 9 10 6 H 0.000000 7 H 2.734707 0.000000 8 O 2.903593 4.538539 0.000000 9 O 4.538539 2.903593 4.449284 0.000000 10 C 2.598093 3.257665 4.541575 5.187460 0.000000 11 C 2.383021 3.629074 3.430228 4.894356 1.370752 12 H 2.842012 3.856738 5.128545 6.112376 1.099222 13 H 2.475034 4.422832 3.177234 5.652804 2.158652 14 C 3.257665 2.598093 5.187460 4.541575 1.412325 15 C 3.629074 2.383021 4.894356 3.430228 2.397467 16 H 3.856738 2.842012 6.112376 5.128545 2.172273 17 H 4.422832 2.475034 5.652804 3.177234 3.405664 18 C 3.957038 3.394016 4.302038 3.431301 2.889084 19 H 4.209511 3.405365 4.052187 2.541162 3.772599 20 H 5.014317 4.342047 5.275092 4.194396 3.543975 21 C 3.394016 3.957038 3.431301 4.302038 2.491855 22 H 3.405365 4.209511 2.541162 4.052187 3.327171 23 H 4.342047 5.014317 4.194396 5.275092 3.051446 11 12 13 14 15 11 C 0.000000 12 H 2.154047 0.000000 13 H 1.101410 2.508953 0.000000 14 C 2.397467 2.172273 3.405664 0.000000 15 C 2.739375 3.383626 3.830364 1.370752 0.000000 16 H 3.383626 2.485605 4.301936 1.099222 2.154047 17 H 3.830364 4.301936 4.913011 2.158652 1.101410 18 C 2.522601 3.986951 3.503485 2.491855 1.489177 19 H 3.258006 4.861693 4.125614 3.327171 2.116760 20 H 3.290438 4.593638 4.235479 3.051446 2.127497 21 C 1.489177 3.483386 2.199745 2.889084 2.522601 22 H 2.116760 4.250925 2.453491 3.772599 3.258006 23 H 2.127497 3.922303 2.576633 3.543975 3.290438 16 17 18 19 20 16 H 0.000000 17 H 2.508953 0.000000 18 C 3.483386 2.199745 0.000000 19 H 4.250925 2.453491 1.121051 0.000000 20 H 3.922303 2.576633 1.125592 1.809376 0.000000 21 C 3.986951 3.503485 1.513436 2.155365 2.178981 22 H 4.861693 4.125614 2.155365 2.239172 2.902427 23 H 4.593638 4.235479 2.178981 2.902427 2.300064 21 22 23 21 C 0.000000 22 H 1.121051 0.000000 23 H 1.125592 1.809376 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234537 -1.422785 1.134376 2 8 0 0.305713 -2.058846 0.000000 3 6 0 -0.234537 -1.422785 -1.134376 4 6 0 -1.100719 -0.283190 -0.691316 5 6 0 -1.100719 -0.283190 0.691316 6 1 0 -1.842309 0.143695 -1.367353 7 1 0 -1.842309 0.143695 1.367353 8 8 0 0.041834 -1.892456 -2.224642 9 8 0 0.041834 -1.892456 2.224642 10 6 0 -0.616328 2.336840 -0.706163 11 6 0 0.165515 1.427215 -1.369688 12 1 0 -1.360819 2.941852 -1.242802 13 1 0 0.070024 1.276181 -2.456506 14 6 0 -0.616328 2.336840 0.706163 15 6 0 0.165515 1.427215 1.369688 16 1 0 -1.360819 2.941852 1.242802 17 1 0 0.070024 1.276181 2.456506 18 6 0 1.411840 0.890008 0.756718 19 1 0 1.540163 -0.162900 1.119586 20 1 0 2.280778 1.487678 1.150032 21 6 0 1.411840 0.890008 -0.756718 22 1 0 1.540163 -0.162900 -1.119586 23 1 0 2.280778 1.487678 -1.150032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2295239 0.8838270 0.6719907 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 471.5113335240 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000000 0.000000 -0.009153 Ang= -1.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 4 Cut=1.00D-07 Err=4.64D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.488557850643E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004457327 -0.006589274 -0.001767856 2 8 -0.001529265 -0.002204158 0.000000000 3 6 0.004457327 -0.006589274 0.001767856 4 6 -0.014802883 -0.012477322 -0.001977364 5 6 -0.014802883 -0.012477322 0.001977364 6 1 0.000483519 -0.000567046 0.000392374 7 1 0.000483519 -0.000567046 -0.000392374 8 8 -0.002701852 0.001673383 0.000186098 9 8 -0.002701852 0.001673383 -0.000186098 10 6 0.000857060 -0.001359456 0.006023734 11 6 0.011645507 0.014252505 0.003665309 12 1 0.000908202 -0.000278568 0.000304449 13 1 0.000074976 -0.000431934 0.000462775 14 6 0.000857060 -0.001359456 -0.006023734 15 6 0.011645507 0.014252505 -0.003665309 16 1 0.000908202 -0.000278568 -0.000304449 17 1 0.000074976 -0.000431934 -0.000462775 18 6 0.001983079 -0.001133599 -0.005030301 19 1 -0.002223760 0.008752870 -0.002158712 20 1 0.000083456 -0.000739479 0.001073851 21 6 0.001983079 -0.001133599 0.005030301 22 1 -0.002223760 0.008752870 0.002158712 23 1 0.000083456 -0.000739479 -0.001073851 ------------------------------------------------------------------- Cartesian Forces: Max 0.014802883 RMS 0.005303746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017370238 RMS 0.002609412 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.99D-03 DEPred=-5.39D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.9006D+00 1.6439D+00 Trust test= 1.11D+00 RLast= 5.48D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01213 0.01291 0.01451 0.01802 0.01907 Eigenvalues --- 0.01910 0.02077 0.02172 0.02588 0.02751 Eigenvalues --- 0.02850 0.02909 0.03154 0.03984 0.04203 Eigenvalues --- 0.04257 0.05344 0.06183 0.06663 0.07282 Eigenvalues --- 0.08105 0.09014 0.09495 0.09697 0.12903 Eigenvalues --- 0.13734 0.14615 0.15188 0.15301 0.15722 Eigenvalues --- 0.15936 0.16938 0.16949 0.18522 0.20164 Eigenvalues --- 0.20410 0.20975 0.21732 0.23332 0.28920 Eigenvalues --- 0.30955 0.30968 0.31419 0.33235 0.33346 Eigenvalues --- 0.33638 0.33651 0.33711 0.33721 0.34754 Eigenvalues --- 0.34755 0.39817 0.42184 0.45206 0.47061 Eigenvalues --- 0.48705 0.52947 0.54592 0.70111 0.95337 Eigenvalues --- 1.028901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.17426169D-03 EMin= 1.21341194D-02 Quartic linear search produced a step of 0.44669. Iteration 1 RMS(Cart)= 0.02807572 RMS(Int)= 0.00113394 Iteration 2 RMS(Cart)= 0.00092004 RMS(Int)= 0.00080584 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00080583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080583 Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000526 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66126 0.00114 -0.00273 0.00737 0.00537 2.66663 R2 2.83159 -0.00178 -0.00265 -0.00493 -0.00753 2.82407 R3 2.30334 0.00156 -0.00018 0.00139 0.00121 2.30455 R4 4.11296 0.00719 0.09777 0.07986 0.17778 4.29074 R5 2.66126 0.00114 -0.00273 0.00737 0.00537 2.66663 R6 2.83159 -0.00178 -0.00265 -0.00493 -0.00753 2.82407 R7 2.30334 0.00156 -0.00018 0.00139 0.00121 2.30455 R8 4.11296 0.00719 0.09777 0.07986 0.17778 4.29074 R9 2.61280 0.00477 -0.00606 0.02379 0.01801 2.63081 R10 2.06077 0.00083 0.00058 0.00237 0.00295 2.06372 R11 4.22092 0.01737 0.00000 0.00000 0.00000 4.22092 R12 2.06077 0.00083 0.00058 0.00237 0.00295 2.06372 R13 4.22092 0.01737 0.00000 0.00000 0.00000 4.22092 R14 2.59035 0.00182 0.00328 0.00164 0.00499 2.59533 R15 2.07723 0.00091 -0.00181 0.00322 0.00142 2.07864 R16 2.66891 0.00584 -0.01346 0.01127 -0.00203 2.66688 R17 2.08136 0.00050 -0.00143 0.00049 -0.00094 2.08042 R18 2.81414 0.00070 -0.00040 -0.00126 -0.00175 2.81239 R19 2.59035 0.00182 0.00328 0.00164 0.00499 2.59533 R20 2.07723 0.00091 -0.00181 0.00322 0.00142 2.07864 R21 2.08136 0.00050 -0.00143 0.00049 -0.00094 2.08042 R22 2.81414 0.00070 -0.00040 -0.00126 -0.00175 2.81239 R23 2.11848 0.00443 0.00143 0.00533 0.00651 2.12499 R24 2.12706 -0.00097 0.00442 -0.00835 -0.00393 2.12313 R25 2.85998 0.00499 0.00599 0.01140 0.01605 2.87603 R26 2.11848 0.00443 0.00143 0.00533 0.00651 2.12499 R27 2.12706 -0.00097 0.00442 -0.00835 -0.00393 2.12313 A1 1.90401 -0.00108 0.00416 -0.01069 -0.00703 1.89698 A2 2.04822 -0.00161 -0.00525 -0.00547 -0.01056 2.03766 A3 1.51393 -0.00045 -0.00849 0.00990 0.00074 1.51467 A4 2.33038 0.00265 0.00211 0.01584 0.01785 2.34823 A5 1.59990 0.00264 -0.00348 0.00641 0.00309 1.60299 A6 1.61506 -0.00133 -0.00565 -0.00659 -0.01182 1.60324 A7 1.87305 0.00187 -0.00595 0.01660 0.01083 1.88388 A8 1.90401 -0.00108 0.00416 -0.01069 -0.00703 1.89698 A9 2.04822 -0.00161 -0.00525 -0.00547 -0.01056 2.03766 A10 1.51393 -0.00045 -0.00849 0.00990 0.00074 1.51467 A11 2.33038 0.00265 0.00211 0.01584 0.01785 2.34823 A12 1.59990 0.00264 -0.00348 0.00641 0.00309 1.60299 A13 1.61506 -0.00133 -0.00565 -0.00659 -0.01182 1.60324 A14 1.87097 0.00020 -0.00113 0.00318 0.00225 1.87322 A15 2.10310 0.00001 -0.00099 -0.00050 -0.00220 2.10090 A16 2.23945 -0.00008 -0.00697 -0.00129 -0.00868 2.23077 A17 1.87097 0.00020 -0.00113 0.00318 0.00225 1.87322 A18 2.10310 0.00001 -0.00099 -0.00050 -0.00220 2.10090 A19 2.23945 -0.00008 -0.00697 -0.00129 -0.00868 2.23077 A20 2.11208 0.00065 -0.00172 0.00411 0.00262 2.11469 A21 2.07608 -0.00086 0.00377 -0.00558 -0.00227 2.07382 A22 2.08082 0.00026 -0.00176 0.00193 0.00029 2.08111 A23 2.11670 -0.00110 0.00466 -0.00721 -0.00227 2.11444 A24 2.11472 0.00141 -0.00895 0.00670 -0.00246 2.11226 A25 2.01446 -0.00026 0.00526 -0.00205 0.00311 2.01758 A26 2.07608 -0.00086 0.00377 -0.00558 -0.00227 2.07382 A27 2.08082 0.00026 -0.00176 0.00193 0.00029 2.08111 A28 2.11208 0.00065 -0.00172 0.00411 0.00262 2.11469 A29 2.11670 -0.00110 0.00466 -0.00721 -0.00227 2.11444 A30 2.11472 0.00141 -0.00895 0.00670 -0.00246 2.11226 A31 2.01446 -0.00026 0.00526 -0.00205 0.00311 2.01758 A32 1.87693 0.00156 0.01359 0.01073 0.02560 1.90254 A33 1.88674 -0.00019 -0.00046 -0.00390 -0.00544 1.88130 A34 1.99502 -0.00036 0.00022 -0.00445 -0.00431 1.99072 A35 1.87259 -0.00013 0.01506 -0.00081 0.01469 1.88728 A36 1.90042 -0.00048 -0.02813 0.00426 -0.02640 1.87402 A37 1.92776 -0.00034 0.00163 -0.00526 -0.00215 1.92560 A38 2.04041 -0.00060 -0.01445 -0.03071 -0.04689 1.99351 A39 1.99502 -0.00036 0.00022 -0.00445 -0.00431 1.99072 A40 1.87693 0.00156 0.01359 0.01073 0.02560 1.90254 A41 1.88674 -0.00019 -0.00046 -0.00390 -0.00544 1.88130 A42 1.90042 -0.00048 -0.02813 0.00426 -0.02640 1.87402 A43 1.92776 -0.00034 0.00163 -0.00526 -0.00215 1.92560 A44 1.87259 -0.00013 0.01506 -0.00081 0.01469 1.88728 A45 2.04041 -0.00060 -0.01445 -0.03071 -0.04689 1.99351 D1 -0.05480 0.00168 0.00155 0.02413 0.02589 -0.02891 D2 3.05520 0.00064 0.01896 0.01541 0.03439 3.08960 D3 -1.63673 -0.00102 0.00829 0.01335 0.02200 -1.61473 D4 0.03398 -0.00108 -0.00083 -0.01531 -0.01617 0.01781 D5 2.81435 -0.00076 -0.02681 -0.01211 -0.03873 2.77562 D6 -3.06891 0.00032 -0.02175 -0.00392 -0.02594 -3.09485 D7 -0.28855 0.00064 -0.04773 -0.00073 -0.04849 -0.33704 D8 1.55467 -0.00066 -0.01089 -0.00274 -0.01444 1.54023 D9 -1.94815 -0.00034 -0.03687 0.00046 -0.03699 -1.98514 D10 1.83571 -0.00041 0.04602 -0.00636 0.03904 1.87475 D11 -0.06726 0.00081 0.04188 0.00457 0.04623 -0.02103 D12 -2.40075 -0.00198 0.04065 -0.01137 0.02899 -2.37175 D13 0.05480 -0.00168 -0.00155 -0.02413 -0.02589 0.02891 D14 -3.05520 -0.00064 -0.01896 -0.01541 -0.03439 -3.08960 D15 1.63673 0.00102 -0.00829 -0.01335 -0.02200 1.61473 D16 -0.03398 0.00108 0.00083 0.01531 0.01617 -0.01781 D17 -2.81435 0.00076 0.02681 0.01211 0.03873 -2.77562 D18 3.06891 -0.00032 0.02175 0.00392 0.02594 3.09485 D19 0.28855 -0.00064 0.04773 0.00073 0.04849 0.33704 D20 -1.55467 0.00066 0.01089 0.00274 0.01444 -1.54023 D21 1.94815 0.00034 0.03687 -0.00046 0.03699 1.98514 D22 -1.83571 0.00041 -0.04602 0.00636 -0.03904 -1.87475 D23 0.06726 -0.00081 -0.04188 -0.00457 -0.04623 0.02103 D24 2.40075 0.00198 -0.04065 0.01137 -0.02899 2.37175 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.74303 -0.00038 0.02714 -0.00386 0.02269 -2.72034 D27 2.74303 0.00038 -0.02714 0.00386 -0.02269 2.72034 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00084 -0.00017 -0.01819 -0.00164 -0.02009 -0.02093 D30 2.83746 -0.00002 -0.01346 -0.01214 -0.02588 2.81159 D31 2.95906 0.00020 -0.01657 0.00144 -0.01597 2.94309 D32 -0.48582 0.00034 -0.01184 -0.00906 -0.02176 -0.50758 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96320 -0.00040 -0.00158 -0.00327 -0.00429 -2.96749 D35 2.96320 0.00040 0.00158 0.00327 0.00429 2.96749 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.46489 -0.00017 0.01033 0.00915 0.02029 0.48518 D38 2.57698 0.00012 -0.01544 0.01941 0.00222 2.57919 D39 -1.68949 0.00068 0.00842 0.02199 0.03007 -1.65942 D40 -2.96322 -0.00019 0.01488 -0.00174 0.01398 -2.94924 D41 -0.85114 0.00009 -0.01089 0.00852 -0.00409 -0.85523 D42 1.16558 0.00065 0.01296 0.01110 0.02376 1.18934 D43 -2.95906 -0.00020 0.01657 -0.00144 0.01597 -2.94309 D44 0.48582 -0.00034 0.01184 0.00906 0.02176 0.50758 D45 0.00084 0.00017 0.01819 0.00164 0.02009 0.02093 D46 -2.83746 0.00002 0.01346 0.01214 0.02588 -2.81159 D47 -2.57698 -0.00012 0.01544 -0.01941 -0.00222 -2.57919 D48 1.68949 -0.00068 -0.00842 -0.02199 -0.03007 1.65942 D49 -0.46489 0.00017 -0.01033 -0.00915 -0.02029 -0.48518 D50 0.85114 -0.00009 0.01089 -0.00852 0.00409 0.85523 D51 -1.16558 -0.00065 -0.01296 -0.01110 -0.02376 -1.18934 D52 2.96322 0.00019 -0.01488 0.00174 -0.01398 2.94924 D53 0.76600 -0.00010 -0.04716 -0.00761 -0.05358 0.71242 D54 2.79205 0.00040 -0.03430 -0.00718 -0.03886 2.75319 D55 -1.40447 -0.00035 -0.03885 -0.01157 -0.04779 -1.45226 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.09904 -0.00142 0.00311 -0.01389 -0.01092 -2.10996 D58 2.13212 -0.00078 0.00080 -0.01240 -0.01184 2.12028 D59 2.09904 0.00142 -0.00311 0.01389 0.01092 2.10996 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05202 0.00064 -0.00231 0.00149 -0.00092 -2.05294 D62 -2.13212 0.00078 -0.00080 0.01240 0.01184 -2.12028 D63 2.05202 -0.00064 0.00231 -0.00149 0.00092 2.05294 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.76600 0.00010 0.04716 0.00761 0.05358 -0.71242 D66 1.40447 0.00035 0.03885 0.01157 0.04779 1.45226 D67 -2.79205 -0.00040 0.03430 0.00718 0.03886 -2.75319 Item Value Threshold Converged? Maximum Force 0.006303 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.132762 0.001800 NO RMS Displacement 0.028101 0.001200 NO Predicted change in Energy=-1.739208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415414 -0.559277 -1.141176 2 8 0 -2.148919 -0.170754 0.000000 3 6 0 -1.415414 -0.559277 1.141176 4 6 0 -0.136101 -1.190604 0.696082 5 6 0 -0.136101 -1.190604 -0.696082 6 1 0 0.413812 -1.855383 1.365629 7 1 0 0.413812 -1.855383 -1.365629 8 8 0 -1.933792 -0.348752 2.224771 9 8 0 -1.933792 -0.348752 -2.224771 10 6 0 2.332877 -0.234830 0.705626 11 6 0 1.300134 0.382665 1.367705 12 1 0 3.058900 -0.862647 1.242909 13 1 0 1.158763 0.250716 2.451498 14 6 0 2.332877 -0.234830 -0.705626 15 6 0 1.300134 0.382665 -1.367705 16 1 0 3.058900 -0.862647 -1.242909 17 1 0 1.158763 0.250716 -2.451498 18 6 0 0.580315 1.535321 -0.760965 19 1 0 -0.492686 1.514862 -1.096741 20 1 0 1.050936 2.477896 -1.151284 21 6 0 0.580315 1.535321 0.760965 22 1 0 -0.492686 1.514862 1.096741 23 1 0 1.050936 2.477896 1.151284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411121 0.000000 3 C 2.282352 1.411121 0.000000 4 C 2.326099 2.361369 1.494431 0.000000 5 C 1.494431 2.361369 2.326099 1.392165 0.000000 6 H 3.363038 3.357157 2.253072 1.092074 2.234947 7 H 2.253072 3.357157 3.363038 2.234947 1.092074 8 O 3.412131 2.242224 1.219514 2.505453 3.531543 9 O 1.219514 2.242224 3.412131 3.531543 2.505453 10 C 4.191136 4.537456 3.787433 2.647536 2.995687 11 C 3.815225 3.751381 2.883187 2.233612 2.966001 12 H 5.078915 5.398603 4.485740 3.258006 3.751702 13 H 4.493304 4.138628 2.999903 2.614490 3.696125 14 C 3.787433 4.537456 4.191136 2.995687 2.647536 15 C 2.883187 3.751381 3.815225 2.966001 2.233612 16 H 4.485740 5.398603 5.078915 3.751702 3.258006 17 H 2.999903 4.138628 4.493304 3.696125 2.614490 18 C 2.918019 3.307338 3.462430 3.172839 2.819243 19 H 2.270563 2.605235 3.187750 3.265106 2.758121 20 H 3.912468 4.310438 4.534608 4.275478 3.882546 21 C 3.462430 3.307338 2.918019 2.819243 3.172839 22 H 3.187750 2.605235 2.270563 2.758121 3.265106 23 H 4.534608 4.310438 3.912468 3.882546 4.275478 6 7 8 9 10 6 H 0.000000 7 H 2.731257 0.000000 8 O 2.918784 4.546663 0.000000 9 O 4.546663 2.918784 4.449542 0.000000 10 C 2.597038 3.255625 4.530479 5.177322 0.000000 11 C 2.407162 3.642188 3.424589 4.888674 1.373392 12 H 2.827910 3.845320 5.114207 6.100480 1.099971 13 H 2.483891 4.422789 3.158269 5.638328 2.159251 14 C 3.255625 2.597038 5.177322 4.530479 1.411251 15 C 3.642188 2.407162 4.888674 3.424589 2.397198 16 H 3.845320 2.827910 6.100480 5.114207 2.172107 17 H 4.422789 2.483891 5.638328 3.158269 3.403193 18 C 4.005871 3.448219 4.334177 3.466006 2.890640 19 H 4.271247 3.500370 4.072135 2.611953 3.780708 20 H 5.051542 4.385108 5.319425 4.248637 3.528508 21 C 3.448219 4.005871 3.466006 4.334177 2.491580 22 H 3.500370 4.271247 2.611953 4.072135 3.346371 23 H 4.385108 5.051542 4.248637 5.319425 3.033293 11 12 13 14 15 11 C 0.000000 12 H 2.158618 0.000000 13 H 1.100910 2.512127 0.000000 14 C 2.397198 2.172107 3.403193 0.000000 15 C 2.735409 3.385168 3.824095 1.373392 0.000000 16 H 3.385168 2.485818 4.301016 1.099971 2.158618 17 H 3.824095 4.301016 4.902995 2.159251 1.100910 18 C 2.525469 3.988627 3.507810 2.491580 1.488251 19 H 3.251087 4.872399 4.112827 3.346371 2.137638 20 H 3.285939 4.574200 4.236979 3.033293 2.121069 21 C 1.488251 3.482227 2.200616 2.890640 2.525469 22 H 2.137638 4.276409 2.482079 3.780708 3.251087 23 H 2.121069 3.898659 2.581184 3.528508 3.285939 16 17 18 19 20 16 H 0.000000 17 H 2.512127 0.000000 18 C 3.482227 2.200616 0.000000 19 H 4.276409 2.482079 1.124498 0.000000 20 H 3.898659 2.581184 1.123512 1.820214 0.000000 21 C 3.988627 3.507810 1.521930 2.145419 2.183260 22 H 4.872399 4.112827 2.145419 2.193482 2.892027 23 H 4.574200 4.236979 2.183260 2.892027 2.302567 21 22 23 21 C 0.000000 22 H 1.124498 0.000000 23 H 1.123512 1.820214 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234295 -1.427143 1.141176 2 8 0 0.290388 -2.070329 0.000000 3 6 0 -0.234295 -1.427143 -1.141176 4 6 0 -1.103997 -0.296288 -0.696082 5 6 0 -1.103997 -0.296288 0.696082 6 1 0 -1.863619 0.112746 -1.365629 7 1 0 -1.863619 0.112746 1.365629 8 8 0 0.073697 -1.894238 -2.224771 9 8 0 0.073697 -1.894238 2.224771 10 6 0 -0.650392 2.312083 -0.705626 11 6 0 0.157444 1.420311 -1.367705 12 1 0 -1.408267 2.901056 -1.242909 13 1 0 0.055746 1.255832 -2.451498 14 6 0 -0.650392 2.312083 0.705626 15 6 0 0.157444 1.420311 1.367705 16 1 0 -1.408267 2.901056 1.242909 17 1 0 0.055746 1.255832 2.451498 18 6 0 1.428775 0.940234 0.760965 19 1 0 1.618904 -0.115986 1.096741 20 1 0 2.260898 1.586379 1.151284 21 6 0 1.428775 0.940234 -0.760965 22 1 0 1.618904 -0.115986 -1.096741 23 1 0 2.260898 1.586379 -1.151284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193937 0.8785897 0.6712822 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.6210503348 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.000000 -0.006429 Ang= -0.74 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 4 Cut=1.00D-07 Err=3.01D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.509887682574E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002250864 -0.002946771 0.002695950 2 8 -0.000597695 -0.000731385 0.000000000 3 6 0.002250864 -0.002946771 -0.002695950 4 6 -0.012240481 -0.011706088 -0.007596398 5 6 -0.012240481 -0.011706088 0.007596398 6 1 0.000591245 0.000609060 -0.000447901 7 1 0.000591245 0.000609060 0.000447901 8 8 -0.000648411 0.000616495 -0.000886022 9 8 -0.000648411 0.000616495 0.000886022 10 6 0.001264487 -0.000611385 0.005067842 11 6 0.009388605 0.011441356 0.003490093 12 1 0.000111231 -0.000129047 0.000204843 13 1 0.000141250 -0.000047795 0.000901553 14 6 0.001264487 -0.000611385 -0.005067842 15 6 0.009388605 0.011441356 -0.003490093 16 1 0.000111231 -0.000129047 -0.000204843 17 1 0.000141250 -0.000047795 -0.000901553 18 6 -0.000734711 -0.002827591 0.001395948 19 1 0.000727742 0.005768851 -0.004056087 20 1 -0.000552974 0.000198608 0.000435432 21 6 -0.000734711 -0.002827591 -0.001395948 22 1 0.000727742 0.005768851 0.004056087 23 1 -0.000552974 0.000198608 -0.000435432 ------------------------------------------------------------------- Cartesian Forces: Max 0.012240481 RMS 0.004470874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014347730 RMS 0.001997078 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.13D-03 DEPred=-1.74D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.9006D+00 1.0502D+00 Trust test= 1.23D+00 RLast= 3.50D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.01285 0.01475 0.01830 0.01908 Eigenvalues --- 0.01912 0.02115 0.02131 0.02509 0.02712 Eigenvalues --- 0.02852 0.02901 0.03179 0.03991 0.04106 Eigenvalues --- 0.04255 0.04992 0.05888 0.06788 0.07397 Eigenvalues --- 0.08085 0.08984 0.09314 0.09604 0.11637 Eigenvalues --- 0.13535 0.14526 0.15151 0.15265 0.15727 Eigenvalues --- 0.15941 0.16847 0.16989 0.18578 0.20102 Eigenvalues --- 0.20385 0.20947 0.21508 0.23736 0.29037 Eigenvalues --- 0.30658 0.30955 0.31401 0.33402 0.33419 Eigenvalues --- 0.33651 0.33674 0.33711 0.33763 0.34754 Eigenvalues --- 0.34830 0.39878 0.43284 0.45398 0.46752 Eigenvalues --- 0.49477 0.53341 0.54540 0.68975 0.95337 Eigenvalues --- 1.032811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16556696D-03 EMin= 1.21441017D-02 Quartic linear search produced a step of 0.37873. Iteration 1 RMS(Cart)= 0.01697346 RMS(Int)= 0.00026722 Iteration 2 RMS(Cart)= 0.00033449 RMS(Int)= 0.00013056 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013056 Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000301 ClnCor: largest displacement from symmetrization is 3.17D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00108 0.00203 -0.00571 -0.00361 2.66302 R2 2.82407 -0.00180 -0.00285 -0.00405 -0.00694 2.81712 R3 2.30455 -0.00041 0.00046 -0.00046 0.00000 2.30455 R4 4.29074 0.00379 0.06733 0.06451 0.13194 4.42268 R5 2.66663 -0.00108 0.00203 -0.00571 -0.00361 2.66302 R6 2.82407 -0.00180 -0.00285 -0.00405 -0.00694 2.81712 R7 2.30455 -0.00041 0.00046 -0.00046 0.00000 2.30455 R8 4.29074 0.00379 0.06733 0.06451 0.13194 4.42268 R9 2.63081 -0.00421 0.00682 -0.01425 -0.00750 2.62331 R10 2.06372 -0.00035 0.00112 -0.00148 -0.00036 2.06336 R11 4.22092 0.01435 0.00000 0.00000 0.00000 4.22092 R12 2.06372 -0.00035 0.00112 -0.00148 -0.00036 2.06336 R13 4.22092 0.01435 0.00000 0.00000 0.00000 4.22092 R14 2.59533 0.00113 0.00189 0.00243 0.00433 2.59966 R15 2.07864 0.00025 0.00054 -0.00028 0.00025 2.07890 R16 2.66688 0.00479 -0.00077 0.00912 0.00836 2.67524 R17 2.08042 0.00088 -0.00036 0.00281 0.00246 2.08288 R18 2.81239 0.00062 -0.00066 0.00306 0.00238 2.81476 R19 2.59533 0.00113 0.00189 0.00243 0.00433 2.59966 R20 2.07864 0.00025 0.00054 -0.00028 0.00025 2.07890 R21 2.08042 0.00088 -0.00036 0.00281 0.00246 2.08288 R22 2.81239 0.00062 -0.00066 0.00306 0.00238 2.81476 R23 2.12499 0.00104 0.00247 -0.00004 0.00248 2.12748 R24 2.12313 -0.00022 -0.00149 -0.00054 -0.00203 2.12110 R25 2.87603 0.00109 0.00608 0.00156 0.00762 2.88365 R26 2.12499 0.00104 0.00247 -0.00004 0.00248 2.12748 R27 2.12313 -0.00022 -0.00149 -0.00054 -0.00203 2.12110 A1 1.89698 0.00031 -0.00266 0.00438 0.00167 1.89866 A2 2.03766 -0.00099 -0.00400 -0.00686 -0.01081 2.02684 A3 1.51467 -0.00004 0.00028 0.00791 0.00792 1.52259 A4 2.34823 0.00067 0.00676 0.00271 0.00938 2.35760 A5 1.60299 0.00211 0.00117 -0.00307 -0.00177 1.60122 A6 1.60324 -0.00141 -0.00448 -0.01065 -0.01492 1.58832 A7 1.88388 -0.00120 0.00410 -0.00749 -0.00347 1.88041 A8 1.89698 0.00031 -0.00266 0.00438 0.00167 1.89866 A9 2.03766 -0.00099 -0.00400 -0.00686 -0.01081 2.02684 A10 1.51467 -0.00004 0.00028 0.00791 0.00792 1.52259 A11 2.34823 0.00067 0.00676 0.00271 0.00938 2.35760 A12 1.60299 0.00211 0.00117 -0.00307 -0.00177 1.60122 A13 1.60324 -0.00141 -0.00448 -0.01065 -0.01492 1.58832 A14 1.87322 0.00031 0.00085 -0.00080 0.00006 1.87328 A15 2.10090 0.00045 -0.00083 0.00711 0.00618 2.10708 A16 2.23077 -0.00057 -0.00329 -0.00559 -0.00886 2.22191 A17 1.87322 0.00031 0.00085 -0.00080 0.00006 1.87328 A18 2.10090 0.00045 -0.00083 0.00711 0.00618 2.10708 A19 2.23077 -0.00057 -0.00329 -0.00559 -0.00886 2.22191 A20 2.11469 0.00029 0.00099 0.00125 0.00228 2.11697 A21 2.07382 -0.00081 -0.00086 -0.00301 -0.00394 2.06988 A22 2.08111 0.00055 0.00011 0.00191 0.00204 2.08316 A23 2.11444 -0.00066 -0.00086 -0.00466 -0.00550 2.10893 A24 2.11226 0.00082 -0.00093 0.00243 0.00144 2.11370 A25 2.01758 -0.00019 0.00118 -0.00089 0.00024 2.01781 A26 2.07382 -0.00081 -0.00086 -0.00301 -0.00394 2.06988 A27 2.08111 0.00055 0.00011 0.00191 0.00204 2.08316 A28 2.11469 0.00029 0.00099 0.00125 0.00228 2.11697 A29 2.11444 -0.00066 -0.00086 -0.00466 -0.00550 2.10893 A30 2.11226 0.00082 -0.00093 0.00243 0.00144 2.11370 A31 2.01758 -0.00019 0.00118 -0.00089 0.00024 2.01781 A32 1.90254 0.00086 0.00970 0.00556 0.01544 1.91798 A33 1.88130 -0.00040 -0.00206 -0.00285 -0.00516 1.87614 A34 1.99072 0.00012 -0.00163 -0.00122 -0.00291 1.98780 A35 1.88728 -0.00077 0.00556 -0.01227 -0.00662 1.88066 A36 1.87402 0.00019 -0.01000 0.01920 0.00880 1.88282 A37 1.92560 -0.00003 -0.00082 -0.00904 -0.00971 1.91589 A38 1.99351 -0.00002 -0.01776 -0.02684 -0.04454 1.94898 A39 1.99072 0.00012 -0.00163 -0.00122 -0.00291 1.98780 A40 1.90254 0.00086 0.00970 0.00556 0.01544 1.91798 A41 1.88130 -0.00040 -0.00206 -0.00285 -0.00516 1.87614 A42 1.87402 0.00019 -0.01000 0.01920 0.00880 1.88282 A43 1.92560 -0.00003 -0.00082 -0.00904 -0.00971 1.91589 A44 1.88728 -0.00077 0.00556 -0.01227 -0.00662 1.88066 A45 1.99351 -0.00002 -0.01776 -0.02684 -0.04454 1.94898 D1 -0.02891 0.00098 0.00981 -0.00989 0.00005 -0.02886 D2 3.08960 0.00033 0.01303 -0.00150 0.01150 3.10110 D3 -1.61473 -0.00122 0.00833 -0.00909 -0.00069 -1.61542 D4 0.01781 -0.00059 -0.00612 0.00618 0.00001 0.01782 D5 2.77562 -0.00028 -0.01467 0.00623 -0.00838 2.76724 D6 -3.09485 0.00027 -0.00982 -0.00416 -0.01412 -3.10897 D7 -0.33704 0.00057 -0.01836 -0.00412 -0.02252 -0.35956 D8 1.54023 0.00009 -0.00547 0.01357 0.00781 1.54804 D9 -1.98514 0.00040 -0.01401 0.01362 -0.00059 -1.98573 D10 1.87475 0.00000 0.01479 -0.02003 -0.00539 1.86936 D11 -0.02103 -0.00021 0.01751 -0.02468 -0.00727 -0.02830 D12 -2.37175 -0.00093 0.01098 -0.02635 -0.01552 -2.38728 D13 0.02891 -0.00098 -0.00981 0.00989 -0.00005 0.02886 D14 -3.08960 -0.00033 -0.01303 0.00150 -0.01150 -3.10110 D15 1.61473 0.00122 -0.00833 0.00909 0.00069 1.61542 D16 -0.01781 0.00059 0.00612 -0.00618 -0.00001 -0.01782 D17 -2.77562 0.00028 0.01467 -0.00623 0.00838 -2.76724 D18 3.09485 -0.00027 0.00982 0.00416 0.01412 3.10897 D19 0.33704 -0.00057 0.01836 0.00412 0.02252 0.35956 D20 -1.54023 -0.00009 0.00547 -0.01357 -0.00781 -1.54804 D21 1.98514 -0.00040 0.01401 -0.01362 0.00059 1.98573 D22 -1.87475 0.00000 -0.01479 0.02003 0.00539 -1.86936 D23 0.02103 0.00021 -0.01751 0.02468 0.00727 0.02830 D24 2.37175 0.00093 -0.01098 0.02635 0.01552 2.38728 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.72034 -0.00066 0.00859 -0.00386 0.00455 -2.71579 D27 2.72034 0.00066 -0.00859 0.00386 -0.00455 2.71579 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.02093 0.00022 -0.00761 0.00663 -0.00103 -0.02195 D30 2.81159 0.00008 -0.00980 -0.00560 -0.01542 2.79617 D31 2.94309 0.00046 -0.00605 0.00786 0.00168 2.94477 D32 -0.50758 0.00032 -0.00824 -0.00438 -0.01272 -0.52030 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96749 -0.00021 -0.00163 -0.00114 -0.00269 -2.97018 D35 2.96749 0.00021 0.00163 0.00114 0.00269 2.97018 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.48518 -0.00005 0.00769 0.00474 0.01252 0.49770 D38 2.57919 0.00089 0.00084 0.03241 0.03306 2.61225 D39 -1.65942 0.00021 0.01139 0.01927 0.03060 -1.62882 D40 -2.94924 -0.00026 0.00530 -0.00754 -0.00215 -2.95139 D41 -0.85523 0.00067 -0.00155 0.02014 0.01839 -0.83684 D42 1.18934 -0.00001 0.00900 0.00700 0.01593 1.20527 D43 -2.94309 -0.00046 0.00605 -0.00786 -0.00168 -2.94477 D44 0.50758 -0.00032 0.00824 0.00438 0.01272 0.52030 D45 0.02093 -0.00022 0.00761 -0.00663 0.00103 0.02195 D46 -2.81159 -0.00008 0.00980 0.00560 0.01542 -2.79617 D47 -2.57919 -0.00089 -0.00084 -0.03241 -0.03306 -2.61225 D48 1.65942 -0.00021 -0.01139 -0.01927 -0.03060 1.62882 D49 -0.48518 0.00005 -0.00769 -0.00474 -0.01252 -0.49770 D50 0.85523 -0.00067 0.00155 -0.02014 -0.01839 0.83684 D51 -1.18934 0.00001 -0.00900 -0.00700 -0.01593 -1.20527 D52 2.94924 0.00026 -0.00530 0.00754 0.00215 2.95139 D53 0.71242 0.00172 -0.02029 0.02734 0.00732 0.71975 D54 2.75319 0.00128 -0.01472 0.02018 0.00584 2.75903 D55 -1.45226 0.00093 -0.01810 0.01339 -0.00443 -1.45669 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.10996 -0.00129 -0.00414 -0.01985 -0.02405 -2.13402 D58 2.12028 -0.00046 -0.00448 -0.01137 -0.01588 2.10440 D59 2.10996 0.00129 0.00414 0.01985 0.02405 2.13402 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05294 0.00083 -0.00035 0.00848 0.00817 -2.04477 D62 -2.12028 0.00046 0.00448 0.01137 0.01588 -2.10440 D63 2.05294 -0.00083 0.00035 -0.00848 -0.00817 2.04477 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.71242 -0.00172 0.02029 -0.02734 -0.00732 -0.71975 D66 1.45226 -0.00093 0.01810 -0.01339 0.00443 1.45669 D67 -2.75319 -0.00128 0.01472 -0.02018 -0.00584 -2.75903 Item Value Threshold Converged? Maximum Force 0.004738 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.092866 0.001800 NO RMS Displacement 0.016937 0.001200 NO Predicted change in Energy=-7.664515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420766 -0.582245 -1.138190 2 8 0 -2.159895 -0.202657 0.000000 3 6 0 -1.420766 -0.582245 1.138190 4 6 0 -0.136786 -1.195869 0.694099 5 6 0 -0.136786 -1.195869 -0.694099 6 1 0 0.422162 -1.860590 1.355859 7 1 0 0.422162 -1.860590 -1.355859 8 8 0 -1.945314 -0.362688 2.217012 9 8 0 -1.945314 -0.362688 -2.217012 10 6 0 2.328457 -0.236332 0.707838 11 6 0 1.292000 0.383936 1.366267 12 1 0 3.055173 -0.861840 1.247148 13 1 0 1.152526 0.251716 2.451593 14 6 0 2.328457 -0.236332 -0.707838 15 6 0 1.292000 0.383936 -1.366267 16 1 0 3.055173 -0.861840 -1.247148 17 1 0 1.152526 0.251716 -2.451593 18 6 0 0.583351 1.546907 -0.762980 19 1 0 -0.487963 1.564005 -1.108588 20 1 0 1.080391 2.478919 -1.142682 21 6 0 0.583351 1.546907 0.762980 22 1 0 -0.487963 1.564005 1.108588 23 1 0 1.080391 2.478919 1.142682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409211 0.000000 3 C 2.276380 1.409211 0.000000 4 C 2.320004 2.358222 1.490757 0.000000 5 C 1.490757 2.358222 2.320004 1.388197 0.000000 6 H 3.354226 3.354716 2.253426 1.091882 2.226344 7 H 2.253426 3.354716 3.354226 2.226344 1.091882 8 O 3.403048 2.233114 1.219513 2.506835 3.526971 9 O 1.219513 2.233114 3.403048 3.526971 2.506835 10 C 4.193346 4.543949 3.789661 2.645434 2.993921 11 C 3.816400 3.758504 2.888707 2.233612 2.963498 12 H 5.079571 5.402484 4.485987 3.256692 3.750816 13 H 4.494871 4.145950 3.007051 2.616603 3.695024 14 C 3.789661 4.543949 4.193346 2.993921 2.645434 15 C 2.888707 3.758504 3.816400 2.963498 2.233612 16 H 4.485987 5.402484 5.079571 3.750816 3.256692 17 H 3.007051 4.145950 4.494871 3.695024 2.616603 18 C 2.947976 3.341933 3.487725 3.188181 2.836576 19 H 2.340382 2.673091 3.244152 3.315103 2.812832 20 H 3.953041 4.358443 4.563868 4.284781 3.897026 21 C 3.487725 3.341933 2.947976 2.836576 3.188181 22 H 3.244152 2.673091 2.340382 2.812832 3.315103 23 H 4.563868 4.358443 3.953041 3.897026 4.284781 6 7 8 9 10 6 H 0.000000 7 H 2.711719 0.000000 8 O 2.930910 4.540271 0.000000 9 O 4.540271 2.930910 4.434024 0.000000 10 C 2.586909 3.245153 4.534168 5.180331 0.000000 11 C 2.407202 3.633798 3.429492 4.886464 1.375683 12 H 2.818167 3.834827 5.118071 6.103640 1.100105 13 H 2.489156 4.414970 3.166881 5.636486 2.159093 14 C 3.245153 2.586909 5.180331 4.534168 1.415677 15 C 3.633798 2.407202 4.886464 3.429492 2.400185 16 H 3.834827 2.818167 6.103640 5.118071 2.177464 17 H 4.414970 2.489156 5.636486 3.166881 3.406319 18 C 4.015781 3.462445 4.349834 3.486389 2.896316 19 H 4.316211 3.552086 4.110430 2.657935 3.804318 20 H 5.050476 4.394320 5.340147 4.287634 3.514923 21 C 3.462445 4.015781 3.486389 4.349834 2.495672 22 H 3.552086 4.316211 2.657935 4.110430 3.366605 23 H 4.394320 5.050476 4.287634 5.340147 3.019825 11 12 13 14 15 11 C 0.000000 12 H 2.162158 0.000000 13 H 1.102210 2.512122 0.000000 14 C 2.400185 2.177464 3.406319 0.000000 15 C 2.732533 3.389790 3.822694 1.375683 0.000000 16 H 3.389790 2.494296 4.305898 1.100105 2.162158 17 H 3.822694 4.305898 4.903186 2.159093 1.102210 18 C 2.527524 3.994068 3.512116 2.495672 1.489509 19 H 3.268904 4.897757 4.133787 3.366605 2.151099 20 H 3.275447 4.557600 4.229001 3.019825 2.117479 21 C 1.489509 3.485166 2.202928 2.896316 2.527524 22 H 2.151099 4.296246 2.493385 3.804318 3.268904 23 H 2.117479 3.882183 2.584354 3.514923 3.275447 16 17 18 19 20 16 H 0.000000 17 H 2.512122 0.000000 18 C 3.485166 2.202928 0.000000 19 H 4.296246 2.493385 1.125811 0.000000 20 H 3.882183 2.584354 1.122438 1.816030 0.000000 21 C 3.994068 3.512116 1.525961 2.156566 2.178817 22 H 4.897757 4.133787 2.156566 2.217177 2.892235 23 H 4.557600 4.229001 2.178817 2.892235 2.285364 21 22 23 21 C 0.000000 22 H 1.125811 0.000000 23 H 1.122438 1.816030 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236720 -1.433897 1.138190 2 8 0 0.286519 -2.079358 0.000000 3 6 0 -0.236720 -1.433897 -1.138190 4 6 0 -1.100862 -0.303234 -0.694099 5 6 0 -1.100862 -0.303234 0.694099 6 1 0 -1.866171 0.107349 -1.355859 7 1 0 -1.866171 0.107349 1.355859 8 8 0 0.085844 -1.902199 -2.217012 9 8 0 0.085844 -1.902199 2.217012 10 6 0 -0.667851 2.306485 -0.707838 11 6 0 0.151981 1.419438 -1.366267 12 1 0 -1.429223 2.889313 -1.247148 13 1 0 0.051209 1.255791 -2.451593 14 6 0 -0.667851 2.306485 0.707838 15 6 0 0.151981 1.419438 1.366267 16 1 0 -1.429223 2.889313 1.247148 17 1 0 0.051209 1.255791 2.451593 18 6 0 1.435660 0.964628 0.762980 19 1 0 1.672323 -0.080358 1.108588 20 1 0 2.245784 1.642414 1.142682 21 6 0 1.435660 0.964628 -0.762980 22 1 0 1.672323 -0.080358 -1.108588 23 1 0 2.245784 1.642414 -1.142682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195892 0.8725454 0.6699839 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.1364566971 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003067 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 26 Cut=1.00D-07 Err=2.27D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.519629294647E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000528267 0.000745592 -0.000662684 2 8 -0.001211888 -0.000511227 0.000000000 3 6 0.000528267 0.000745592 0.000662684 4 6 -0.009862357 -0.012887753 -0.002438928 5 6 -0.009862357 -0.012887753 0.002438928 6 1 0.000524434 0.000700916 0.000475457 7 1 0.000524434 0.000700916 -0.000475457 8 8 0.000095978 -0.000166376 0.000878239 9 8 0.000095978 -0.000166376 -0.000878239 10 6 -0.000715888 0.000905684 0.000584412 11 6 0.010022288 0.011093241 0.003365293 12 1 -0.000358554 -0.000007803 -0.000107216 13 1 -0.000164901 0.000025957 0.000018395 14 6 -0.000715888 0.000905684 -0.000584412 15 6 0.010022288 0.011093241 -0.003365293 16 1 -0.000358554 -0.000007803 0.000107216 17 1 -0.000164901 0.000025957 -0.000018395 18 6 -0.001145387 -0.004112430 0.003784948 19 1 0.001841992 0.002935848 -0.003017027 20 1 -0.000159928 0.001022738 -0.000302964 21 6 -0.001145387 -0.004112430 -0.003784948 22 1 0.001841992 0.002935848 0.003017027 23 1 -0.000159928 0.001022738 0.000302964 ------------------------------------------------------------------- Cartesian Forces: Max 0.012887753 RMS 0.004045933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013851195 RMS 0.001835914 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -9.74D-04 DEPred=-7.66D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 2.9006D+00 6.8757D-01 Trust test= 1.27D+00 RLast= 2.29D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01196 0.01216 0.01303 0.01846 0.01926 Eigenvalues --- 0.01947 0.02116 0.02132 0.02433 0.02685 Eigenvalues --- 0.02860 0.02937 0.03142 0.03569 0.03993 Eigenvalues --- 0.04264 0.04746 0.05816 0.06876 0.07351 Eigenvalues --- 0.08085 0.08928 0.09328 0.09583 0.10931 Eigenvalues --- 0.13479 0.14494 0.15100 0.15233 0.15728 Eigenvalues --- 0.15948 0.16868 0.17913 0.18598 0.20062 Eigenvalues --- 0.20810 0.20930 0.21683 0.23957 0.29216 Eigenvalues --- 0.30955 0.31305 0.32068 0.33414 0.33534 Eigenvalues --- 0.33651 0.33697 0.33711 0.33864 0.34754 Eigenvalues --- 0.34836 0.39892 0.43511 0.46168 0.46598 Eigenvalues --- 0.52510 0.54016 0.54502 0.71490 0.95337 Eigenvalues --- 1.034641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.00350602D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.43301 -0.43301 Iteration 1 RMS(Cart)= 0.02025419 RMS(Int)= 0.00033927 Iteration 2 RMS(Cart)= 0.00039590 RMS(Int)= 0.00017603 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017603 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66302 0.00197 -0.00156 0.00771 0.00596 2.66898 R2 2.81712 0.00059 -0.00301 0.00146 -0.00158 2.81554 R3 2.30455 0.00071 0.00000 0.00135 0.00135 2.30589 R4 4.42268 0.00207 0.05713 0.05844 0.11551 4.53819 R5 2.66302 0.00197 -0.00156 0.00771 0.00596 2.66898 R6 2.81712 0.00059 -0.00301 0.00146 -0.00158 2.81554 R7 2.30455 0.00071 0.00000 0.00135 0.00135 2.30589 R8 4.42268 0.00207 0.05713 0.05844 0.11551 4.53819 R9 2.62331 0.00227 -0.00325 0.01052 0.00713 2.63044 R10 2.06336 0.00013 -0.00016 0.00109 0.00094 2.06429 R11 4.22092 0.01385 0.00000 0.00000 0.00000 4.22092 R12 2.06336 0.00013 -0.00016 0.00109 0.00094 2.06429 R13 4.22092 0.01385 0.00000 0.00000 0.00000 4.22092 R14 2.59966 -0.00159 0.00187 -0.00245 -0.00059 2.59907 R15 2.07890 -0.00028 0.00011 -0.00124 -0.00113 2.07777 R16 2.67524 -0.00031 0.00362 -0.00376 -0.00017 2.67508 R17 2.08288 0.00004 0.00106 0.00005 0.00112 2.08399 R18 2.81476 -0.00177 0.00103 -0.00408 -0.00303 2.81173 R19 2.59966 -0.00159 0.00187 -0.00245 -0.00059 2.59907 R20 2.07890 -0.00028 0.00011 -0.00124 -0.00113 2.07777 R21 2.08288 0.00004 0.00106 0.00005 0.00112 2.08399 R22 2.81476 -0.00177 0.00103 -0.00408 -0.00303 2.81173 R23 2.12748 -0.00058 0.00107 -0.00420 -0.00303 2.12445 R24 2.12110 0.00088 -0.00088 0.00430 0.00342 2.12452 R25 2.88365 -0.00111 0.00330 -0.00477 -0.00106 2.88259 R26 2.12748 -0.00058 0.00107 -0.00420 -0.00303 2.12445 R27 2.12110 0.00088 -0.00088 0.00430 0.00342 2.12452 A1 1.89866 -0.00028 0.00072 -0.00307 -0.00230 1.89635 A2 2.02684 0.00086 -0.00468 0.00199 -0.00271 2.02413 A3 1.52259 -0.00086 0.00343 0.01029 0.01372 1.53631 A4 2.35760 -0.00059 0.00406 0.00089 0.00484 2.36245 A5 1.60122 0.00226 -0.00077 0.01418 0.01336 1.61458 A6 1.58832 -0.00080 -0.00646 -0.00879 -0.01517 1.57315 A7 1.88041 0.00024 -0.00150 0.00415 0.00240 1.88281 A8 1.89866 -0.00028 0.00072 -0.00307 -0.00230 1.89635 A9 2.02684 0.00086 -0.00468 0.00199 -0.00271 2.02413 A10 1.52259 -0.00086 0.00343 0.01029 0.01372 1.53631 A11 2.35760 -0.00059 0.00406 0.00089 0.00484 2.36245 A12 1.60122 0.00226 -0.00077 0.01418 0.01336 1.61458 A13 1.58832 -0.00080 -0.00646 -0.00879 -0.01517 1.57315 A14 1.87328 0.00018 0.00003 0.00141 0.00134 1.87463 A15 2.10708 -0.00021 0.00268 0.00206 0.00474 2.11183 A16 2.22191 0.00036 -0.00384 0.00280 -0.00104 2.22087 A17 1.87328 0.00018 0.00003 0.00141 0.00134 1.87463 A18 2.10708 -0.00021 0.00268 0.00206 0.00474 2.11183 A19 2.22191 0.00036 -0.00384 0.00280 -0.00104 2.22087 A20 2.11697 -0.00009 0.00099 -0.00067 0.00028 2.11725 A21 2.06988 0.00001 -0.00171 -0.00048 -0.00213 2.06775 A22 2.08316 0.00008 0.00089 0.00011 0.00097 2.08413 A23 2.10893 0.00007 -0.00238 0.00036 -0.00208 2.10686 A24 2.11370 -0.00004 0.00062 -0.00062 0.00001 2.11371 A25 2.01781 -0.00002 0.00010 0.00039 0.00049 2.01831 A26 2.06988 0.00001 -0.00171 -0.00048 -0.00213 2.06775 A27 2.08316 0.00008 0.00089 0.00011 0.00097 2.08413 A28 2.11697 -0.00009 0.00099 -0.00067 0.00028 2.11725 A29 2.10893 0.00007 -0.00238 0.00036 -0.00208 2.10686 A30 2.11370 -0.00004 0.00062 -0.00062 0.00001 2.11371 A31 2.01781 -0.00002 0.00010 0.00039 0.00049 2.01831 A32 1.91798 0.00009 0.00669 -0.00362 0.00265 1.92063 A33 1.87614 -0.00021 -0.00223 -0.00056 -0.00271 1.87344 A34 1.98780 0.00015 -0.00126 -0.00004 -0.00135 1.98645 A35 1.88066 -0.00080 -0.00287 -0.00856 -0.01146 1.86920 A36 1.88282 0.00076 0.00381 0.01661 0.02083 1.90365 A37 1.91589 -0.00005 -0.00421 -0.00464 -0.00915 1.90674 A38 1.94898 0.00125 -0.01928 -0.02637 -0.04530 1.90368 A39 1.98780 0.00015 -0.00126 -0.00004 -0.00135 1.98645 A40 1.91798 0.00009 0.00669 -0.00362 0.00265 1.92063 A41 1.87614 -0.00021 -0.00223 -0.00056 -0.00271 1.87344 A42 1.88282 0.00076 0.00381 0.01661 0.02083 1.90365 A43 1.91589 -0.00005 -0.00421 -0.00464 -0.00915 1.90674 A44 1.88066 -0.00080 -0.00287 -0.00856 -0.01146 1.86920 A45 1.94898 0.00125 -0.01928 -0.02637 -0.04530 1.90368 D1 -0.02886 0.00127 0.00002 0.02436 0.02435 -0.00450 D2 3.10110 0.00053 0.00498 0.01060 0.01559 3.11668 D3 -1.61542 -0.00083 -0.00030 0.00574 0.00553 -1.60989 D4 0.01782 -0.00079 0.00001 -0.01508 -0.01504 0.00278 D5 2.76724 0.00004 -0.00363 -0.00008 -0.00367 2.76357 D6 -3.10897 0.00014 -0.00612 0.00241 -0.00373 -3.11270 D7 -0.35956 0.00097 -0.00975 0.01742 0.00764 -0.35191 D8 1.54804 -0.00094 0.00338 0.00054 0.00390 1.55194 D9 -1.98573 -0.00011 -0.00026 0.01554 0.01528 -1.97045 D10 1.86936 -0.00103 -0.00234 -0.01866 -0.02093 1.84843 D11 -0.02830 -0.00065 -0.00315 -0.01518 -0.01855 -0.04685 D12 -2.38728 -0.00013 -0.00672 -0.01632 -0.02314 -2.41042 D13 0.02886 -0.00127 -0.00002 -0.02436 -0.02435 0.00450 D14 -3.10110 -0.00053 -0.00498 -0.01060 -0.01559 -3.11668 D15 1.61542 0.00083 0.00030 -0.00574 -0.00553 1.60989 D16 -0.01782 0.00079 -0.00001 0.01508 0.01504 -0.00278 D17 -2.76724 -0.00004 0.00363 0.00008 0.00367 -2.76357 D18 3.10897 -0.00014 0.00612 -0.00241 0.00373 3.11270 D19 0.35956 -0.00097 0.00975 -0.01742 -0.00764 0.35191 D20 -1.54804 0.00094 -0.00338 -0.00054 -0.00390 -1.55194 D21 1.98573 0.00011 0.00026 -0.01554 -0.01528 1.97045 D22 -1.86936 0.00103 0.00234 0.01866 0.02093 -1.84843 D23 0.02830 0.00065 0.00315 0.01518 0.01855 0.04685 D24 2.38728 0.00013 0.00672 0.01632 0.02314 2.41042 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.71579 -0.00073 0.00197 -0.01604 -0.01406 -2.72985 D27 2.71579 0.00073 -0.00197 0.01604 0.01406 2.72985 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.02195 0.00021 -0.00044 0.00381 0.00340 -0.01856 D30 2.79617 0.00023 -0.00668 0.00438 -0.00225 2.79392 D31 2.94477 0.00026 0.00073 -0.00304 -0.00220 2.94257 D32 -0.52030 0.00028 -0.00551 -0.00247 -0.00784 -0.52814 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97018 -0.00003 -0.00116 0.00679 0.00555 -2.96463 D35 2.97018 0.00003 0.00116 -0.00679 -0.00555 2.96463 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.49770 -0.00023 0.00542 0.00247 0.00774 0.50545 D38 2.61225 0.00091 0.01432 0.02126 0.03586 2.64811 D39 -1.62882 -0.00011 0.01325 0.00879 0.02211 -1.60671 D40 -2.95139 -0.00020 -0.00093 0.00302 0.00192 -2.94947 D41 -0.83684 0.00095 0.00796 0.02181 0.03004 -0.80680 D42 1.20527 -0.00008 0.00690 0.00934 0.01629 1.22156 D43 -2.94477 -0.00026 -0.00073 0.00304 0.00220 -2.94257 D44 0.52030 -0.00028 0.00551 0.00247 0.00784 0.52814 D45 0.02195 -0.00021 0.00044 -0.00381 -0.00340 0.01856 D46 -2.79617 -0.00023 0.00668 -0.00438 0.00225 -2.79392 D47 -2.61225 -0.00091 -0.01432 -0.02126 -0.03586 -2.64811 D48 1.62882 0.00011 -0.01325 -0.00879 -0.02211 1.60671 D49 -0.49770 0.00023 -0.00542 -0.00247 -0.00774 -0.50545 D50 0.83684 -0.00095 -0.00796 -0.02181 -0.03004 0.80680 D51 -1.20527 0.00008 -0.00690 -0.00934 -0.01629 -1.22156 D52 2.95139 0.00020 0.00093 -0.00302 -0.00192 2.94947 D53 0.71975 0.00129 0.00317 0.01160 0.01442 0.73417 D54 2.75903 0.00063 0.00253 0.00411 0.00616 2.76519 D55 -1.45669 0.00055 -0.00192 0.00296 0.00022 -1.45648 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.13402 -0.00076 -0.01042 -0.00743 -0.01793 -2.15195 D58 2.10440 -0.00021 -0.00688 -0.00412 -0.01095 2.09345 D59 2.13402 0.00076 0.01042 0.00743 0.01793 2.15195 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.04477 0.00055 0.00354 0.00331 0.00699 -2.03778 D62 -2.10440 0.00021 0.00688 0.00412 0.01095 -2.09345 D63 2.04477 -0.00055 -0.00354 -0.00331 -0.00699 2.03778 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.71975 -0.00129 -0.00317 -0.01160 -0.01442 -0.73417 D66 1.45669 -0.00055 0.00192 -0.00296 -0.00022 1.45648 D67 -2.75903 -0.00063 -0.00253 -0.00411 -0.00616 -2.76519 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.093923 0.001800 NO RMS Displacement 0.020385 0.001200 NO Predicted change in Energy=-4.560547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410739 -0.598841 -1.141734 2 8 0 -2.158924 -0.236307 0.000000 3 6 0 -1.410739 -0.598841 1.141734 4 6 0 -0.128586 -1.213044 0.695984 5 6 0 -0.128586 -1.213044 -0.695984 6 1 0 0.439753 -1.871185 1.357140 7 1 0 0.439753 -1.871185 -1.357140 8 8 0 -1.937329 -0.374045 2.219288 9 8 0 -1.937329 -0.374045 -2.219288 10 6 0 2.308810 -0.238119 0.707795 11 6 0 1.275956 0.390300 1.363497 12 1 0 3.026636 -0.872228 1.247743 13 1 0 1.134063 0.257214 2.449004 14 6 0 2.308810 -0.238119 -0.707795 15 6 0 1.275956 0.390300 -1.363497 16 1 0 3.026636 -0.872228 -1.247743 17 1 0 1.134063 0.257214 -2.449004 18 6 0 0.584208 1.562644 -0.762700 19 1 0 -0.477070 1.613706 -1.130023 20 1 0 1.107043 2.486342 -1.133319 21 6 0 0.584208 1.562644 0.762700 22 1 0 -0.477070 1.613706 1.130023 23 1 0 1.107043 2.486342 1.133319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412363 0.000000 3 C 2.283469 1.412363 0.000000 4 C 2.323439 2.358110 1.489918 0.000000 5 C 1.489918 2.358110 2.323439 1.391968 0.000000 6 H 3.359696 3.356752 2.256010 1.092377 2.229681 7 H 2.256010 3.356752 3.359696 2.229681 1.092377 8 O 3.409443 2.234573 1.220226 2.509168 3.531895 9 O 1.220226 2.234573 3.409443 3.531895 2.509168 10 C 4.169643 4.523453 3.762110 2.625170 2.976906 11 C 3.804328 3.748355 2.871569 2.233612 2.963935 12 H 5.047241 5.371340 4.447052 3.221183 3.721513 13 H 4.483553 4.133394 2.986269 2.613239 3.694170 14 C 3.762110 4.523453 4.169643 2.976906 2.625170 15 C 2.871569 3.748355 3.804328 2.963935 2.233612 16 H 4.447052 5.371340 5.047241 3.721513 3.221183 17 H 2.986269 4.133394 4.483553 3.694170 2.613239 18 C 2.965721 3.367894 3.504098 3.215630 2.866526 19 H 2.401508 2.743745 3.305751 3.383232 2.881033 20 H 3.982168 4.400429 4.586225 4.307968 3.924730 21 C 3.504098 3.367894 2.965721 2.866526 3.215630 22 H 3.305751 2.743745 2.401508 2.881033 3.383232 23 H 4.586225 4.400429 3.982168 3.924730 4.307968 6 7 8 9 10 6 H 0.000000 7 H 2.714280 0.000000 8 O 2.938579 4.547833 0.000000 9 O 4.547833 2.938579 4.438576 0.000000 10 C 2.565527 3.228658 4.509188 5.159068 0.000000 11 C 2.411139 3.635301 3.412008 4.872963 1.375370 12 H 2.775220 3.804641 5.082620 6.075314 1.099506 13 H 2.490846 4.415753 3.143995 5.623600 2.158053 14 C 3.228658 2.565527 5.159068 4.509188 1.415589 15 C 3.635301 2.411139 4.872963 3.412008 2.398321 16 H 3.804641 2.775220 6.075314 5.082620 2.177498 17 H 4.415753 2.490846 5.623600 3.143995 3.404521 18 C 4.038041 3.487895 4.359032 3.497222 2.894711 19 H 4.378472 3.610626 4.159495 2.696295 3.816799 20 H 5.063172 4.414003 5.356304 4.316172 3.500947 21 C 3.487895 4.038041 3.497222 4.359032 2.493996 22 H 3.610626 4.378472 2.696295 4.159495 3.371744 23 H 4.414003 5.063172 4.316172 5.356304 3.007990 11 12 13 14 15 11 C 0.000000 12 H 2.161540 0.000000 13 H 1.102802 2.510079 0.000000 14 C 2.398321 2.177498 3.404521 0.000000 15 C 2.726993 3.387836 3.817461 1.375370 0.000000 16 H 3.387836 2.495487 4.303883 1.099506 2.161540 17 H 3.817461 4.303883 4.898008 2.158053 1.102802 18 C 2.524603 3.991984 3.510204 2.493996 1.487906 19 H 3.284427 4.910152 4.152740 3.371744 2.150426 20 H 3.264355 4.542498 4.219334 3.007990 2.115398 21 C 1.487906 3.482718 2.202297 2.894711 2.524603 22 H 2.150426 4.297637 2.485062 3.816799 3.284427 23 H 2.115398 3.870132 2.588585 3.500947 3.264355 16 17 18 19 20 16 H 0.000000 17 H 2.510079 0.000000 18 C 3.482718 2.202297 0.000000 19 H 4.297637 2.485062 1.124208 0.000000 20 H 3.870132 2.588585 1.124248 1.808568 0.000000 21 C 3.991984 3.510204 1.525400 2.170557 2.172893 22 H 4.910152 4.152740 2.170557 2.260046 2.897175 23 H 4.542498 4.219334 2.172893 2.897175 2.266638 21 22 23 21 C 0.000000 22 H 1.124208 0.000000 23 H 1.124248 1.808568 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231979 -1.428816 1.141734 2 8 0 0.284518 -2.080309 0.000000 3 6 0 -0.231979 -1.428816 -1.141734 4 6 0 -1.110194 -0.310826 -0.695984 5 6 0 -1.110194 -0.310826 0.695984 6 1 0 -1.876137 0.100866 -1.357140 7 1 0 -1.876137 0.100866 1.357140 8 8 0 0.101906 -1.893951 -2.219288 9 8 0 0.101906 -1.893951 2.219288 10 6 0 -0.688388 2.280208 -0.707795 11 6 0 0.149513 1.408647 -1.363497 12 1 0 -1.463367 2.843036 -1.247743 13 1 0 0.050452 1.241218 -2.449004 14 6 0 -0.688388 2.280208 0.707795 15 6 0 0.149513 1.408647 1.363497 16 1 0 -1.463367 2.843036 1.247743 17 1 0 0.050452 1.241218 2.449004 18 6 0 1.444190 0.988267 0.762700 19 1 0 1.724718 -0.036536 1.130023 20 1 0 2.232155 1.699383 1.133319 21 6 0 1.444190 0.988267 -0.762700 22 1 0 1.724718 -0.036536 -1.130023 23 1 0 2.232155 1.699383 -1.133319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2117024 0.8750658 0.6731213 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 469.9657311728 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003994 Ang= -0.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 20 Cut=1.00D-07 Err=1.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.524409748166E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001897722 0.000371195 0.001903918 2 8 0.001978848 -0.000192510 0.000000000 3 6 -0.001897722 0.000371195 -0.001903918 4 6 -0.009911962 -0.011398030 -0.005968946 5 6 -0.009911962 -0.011398030 0.005968946 6 1 -0.000189051 0.000679149 0.000118510 7 1 -0.000189051 0.000679149 -0.000118510 8 8 0.001385829 -0.000205212 -0.000772482 9 8 0.001385829 -0.000205212 0.000772482 10 6 0.000226926 0.000838470 -0.000037743 11 6 0.010383288 0.010561260 0.005239258 12 1 0.000006507 -0.000134996 0.000053878 13 1 -0.000294150 0.000070207 -0.000197527 14 6 0.000226926 0.000838470 0.000037743 15 6 0.010383288 0.010561260 -0.005239258 16 1 0.000006507 -0.000134996 -0.000053878 17 1 -0.000294150 0.000070207 0.000197527 18 6 -0.001063367 -0.002458790 0.003324350 19 1 0.000462585 0.001221927 -0.001338741 20 1 -0.000098306 0.000551074 -0.000456489 21 6 -0.001063367 -0.002458790 -0.003324350 22 1 0.000462585 0.001221927 0.001338741 23 1 -0.000098306 0.000551074 0.000456489 ------------------------------------------------------------------- Cartesian Forces: Max 0.011398030 RMS 0.003978785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014723550 RMS 0.001875753 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -4.78D-04 DEPred=-4.56D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.9006D+00 6.5219D-01 Trust test= 1.05D+00 RLast= 2.17D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00974 0.01217 0.01318 0.01853 0.01942 Eigenvalues --- 0.01957 0.02070 0.02124 0.02369 0.02668 Eigenvalues --- 0.02863 0.02927 0.03050 0.03532 0.03991 Eigenvalues --- 0.04245 0.04972 0.05749 0.07170 0.07272 Eigenvalues --- 0.08093 0.09365 0.09453 0.09611 0.11625 Eigenvalues --- 0.13606 0.14601 0.15080 0.15233 0.15710 Eigenvalues --- 0.15940 0.16905 0.17855 0.18599 0.20076 Eigenvalues --- 0.20799 0.20918 0.21800 0.24083 0.29399 Eigenvalues --- 0.30955 0.31292 0.32101 0.33442 0.33532 Eigenvalues --- 0.33651 0.33711 0.33753 0.34108 0.34754 Eigenvalues --- 0.34835 0.39910 0.43503 0.46124 0.46389 Eigenvalues --- 0.52777 0.54477 0.55265 0.71594 0.95337 Eigenvalues --- 1.043701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.99992205D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92930 0.31962 -0.24892 Iteration 1 RMS(Cart)= 0.00615576 RMS(Int)= 0.00009864 Iteration 2 RMS(Cart)= 0.00004567 RMS(Int)= 0.00008462 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008462 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66898 -0.00168 -0.00132 -0.00311 -0.00453 2.66445 R2 2.81554 -0.00084 -0.00162 0.00057 -0.00106 2.81447 R3 2.30589 -0.00132 -0.00010 -0.00094 -0.00104 2.30485 R4 4.53819 0.00021 0.02468 0.00008 0.02475 4.56294 R5 2.66898 -0.00168 -0.00132 -0.00311 -0.00453 2.66445 R6 2.81554 -0.00084 -0.00162 0.00057 -0.00106 2.81447 R7 2.30589 -0.00132 -0.00010 -0.00094 -0.00104 2.30485 R8 4.53819 0.00021 0.02468 0.00008 0.02475 4.56294 R9 2.63044 -0.00203 -0.00237 -0.00015 -0.00258 2.62786 R10 2.06429 -0.00044 -0.00016 -0.00051 -0.00067 2.06363 R11 4.22092 0.01472 0.00000 0.00000 0.00000 4.22092 R12 2.06429 -0.00044 -0.00016 -0.00051 -0.00067 2.06363 R13 4.22092 0.01472 0.00000 0.00000 0.00000 4.22092 R14 2.59907 -0.00018 0.00112 -0.00078 0.00031 2.59939 R15 2.07777 0.00011 0.00014 0.00025 0.00040 2.07816 R16 2.67508 -0.00006 0.00209 -0.00032 0.00173 2.67680 R17 2.08399 -0.00017 0.00053 -0.00051 0.00002 2.08402 R18 2.81173 0.00018 0.00081 0.00057 0.00140 2.81313 R19 2.59907 -0.00018 0.00112 -0.00078 0.00031 2.59939 R20 2.07777 0.00011 0.00014 0.00025 0.00040 2.07816 R21 2.08399 -0.00017 0.00053 -0.00051 0.00002 2.08402 R22 2.81173 0.00018 0.00081 0.00057 0.00140 2.81313 R23 2.12445 0.00017 0.00083 -0.00077 0.00012 2.12457 R24 2.12452 0.00056 -0.00075 0.00296 0.00221 2.12673 R25 2.88259 -0.00151 0.00197 -0.00527 -0.00307 2.87952 R26 2.12445 0.00017 0.00083 -0.00077 0.00012 2.12457 R27 2.12452 0.00056 -0.00075 0.00296 0.00221 2.12673 A1 1.89635 0.00028 0.00058 0.00082 0.00146 1.89782 A2 2.02413 0.00050 -0.00250 0.00390 0.00138 2.02551 A3 1.53631 -0.00035 0.00100 0.00288 0.00385 1.54016 A4 2.36245 -0.00078 0.00199 -0.00465 -0.00271 2.35974 A5 1.61458 0.00084 -0.00138 -0.00147 -0.00287 1.61171 A6 1.57315 -0.00057 -0.00264 -0.00309 -0.00568 1.56748 A7 1.88281 -0.00031 -0.00103 0.00017 -0.00091 1.88190 A8 1.89635 0.00028 0.00058 0.00082 0.00146 1.89782 A9 2.02413 0.00050 -0.00250 0.00390 0.00138 2.02551 A10 1.53631 -0.00035 0.00100 0.00288 0.00385 1.54016 A11 2.36245 -0.00078 0.00199 -0.00465 -0.00271 2.35974 A12 1.61458 0.00084 -0.00138 -0.00147 -0.00287 1.61171 A13 1.57315 -0.00057 -0.00264 -0.00309 -0.00568 1.56748 A14 1.87463 -0.00012 -0.00008 -0.00092 -0.00103 1.87360 A15 2.11183 -0.00026 0.00120 -0.00052 0.00070 2.11253 A16 2.22087 0.00047 -0.00213 0.00482 0.00271 2.22358 A17 1.87463 -0.00012 -0.00008 -0.00092 -0.00103 1.87360 A18 2.11183 -0.00026 0.00120 -0.00052 0.00070 2.11253 A19 2.22087 0.00047 -0.00213 0.00482 0.00271 2.22358 A20 2.11725 -0.00003 0.00055 -0.00027 0.00027 2.11753 A21 2.06775 0.00003 -0.00083 -0.00022 -0.00104 2.06671 A22 2.08413 -0.00002 0.00044 -0.00037 0.00007 2.08420 A23 2.10686 0.00037 -0.00122 0.00193 0.00066 2.10751 A24 2.11371 -0.00041 0.00036 -0.00219 -0.00181 2.11190 A25 2.01831 -0.00003 0.00002 -0.00047 -0.00048 2.01783 A26 2.06775 0.00003 -0.00083 -0.00022 -0.00104 2.06671 A27 2.08413 -0.00002 0.00044 -0.00037 0.00007 2.08420 A28 2.11725 -0.00003 0.00055 -0.00027 0.00027 2.11753 A29 2.10686 0.00037 -0.00122 0.00193 0.00066 2.10751 A30 2.11371 -0.00041 0.00036 -0.00219 -0.00181 2.11190 A31 2.01831 -0.00003 0.00002 -0.00047 -0.00048 2.01783 A32 1.92063 0.00097 0.00366 0.00253 0.00594 1.92657 A33 1.87344 -0.00078 -0.00109 -0.00266 -0.00373 1.86971 A34 1.98645 0.00025 -0.00063 0.00053 -0.00015 1.98630 A35 1.86920 -0.00073 -0.00084 -0.00996 -0.01079 1.85841 A36 1.90365 -0.00025 0.00072 0.00936 0.01023 1.91388 A37 1.90674 0.00048 -0.00177 -0.00080 -0.00271 1.90402 A38 1.90368 0.00216 -0.00788 -0.00571 -0.01338 1.89030 A39 1.98645 0.00025 -0.00063 0.00053 -0.00015 1.98630 A40 1.92063 0.00097 0.00366 0.00253 0.00594 1.92657 A41 1.87344 -0.00078 -0.00109 -0.00266 -0.00373 1.86971 A42 1.90365 -0.00025 0.00072 0.00936 0.01023 1.91388 A43 1.90674 0.00048 -0.00177 -0.00080 -0.00271 1.90402 A44 1.86920 -0.00073 -0.00084 -0.00996 -0.01079 1.85841 A45 1.90368 0.00216 -0.00788 -0.00571 -0.01338 1.89030 D1 -0.00450 0.00015 -0.00171 -0.00349 -0.00520 -0.00971 D2 3.11668 0.00021 0.00176 -0.00070 0.00106 3.11774 D3 -1.60989 -0.00062 -0.00056 -0.00289 -0.00343 -1.61333 D4 0.00278 -0.00009 0.00107 0.00215 0.00321 0.00599 D5 2.76357 0.00024 -0.00183 0.01134 0.00952 2.77309 D6 -3.11270 -0.00019 -0.00325 -0.00159 -0.00487 -3.11757 D7 -0.35191 0.00014 -0.00615 0.00760 0.00145 -0.35047 D8 1.55194 -0.00017 0.00167 0.00473 0.00636 1.55830 D9 -1.97045 0.00016 -0.00123 0.01392 0.01267 -1.95779 D10 1.84843 0.00011 0.00014 -0.01093 -0.01073 1.83770 D11 -0.04685 -0.00014 -0.00050 -0.01189 -0.01239 -0.05924 D12 -2.41042 0.00064 -0.00223 -0.00695 -0.00921 -2.41963 D13 0.00450 -0.00015 0.00171 0.00349 0.00520 0.00971 D14 -3.11668 -0.00021 -0.00176 0.00070 -0.00106 -3.11774 D15 1.60989 0.00062 0.00056 0.00289 0.00343 1.61333 D16 -0.00278 0.00009 -0.00107 -0.00215 -0.00321 -0.00599 D17 -2.76357 -0.00024 0.00183 -0.01134 -0.00952 -2.77309 D18 3.11270 0.00019 0.00325 0.00159 0.00487 3.11757 D19 0.35191 -0.00014 0.00615 -0.00760 -0.00145 0.35047 D20 -1.55194 0.00017 -0.00167 -0.00473 -0.00636 -1.55830 D21 1.97045 -0.00016 0.00123 -0.01392 -0.01267 1.95779 D22 -1.84843 -0.00011 -0.00014 0.01093 0.01073 -1.83770 D23 0.04685 0.00014 0.00050 0.01189 0.01239 0.05924 D24 2.41042 -0.00064 0.00223 0.00695 0.00921 2.41963 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.72985 -0.00014 0.00213 -0.00829 -0.00618 -2.73602 D27 2.72985 0.00014 -0.00213 0.00829 0.00618 2.73602 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01856 0.00016 -0.00050 0.00441 0.00392 -0.01463 D30 2.79392 -0.00009 -0.00368 0.00168 -0.00198 2.79194 D31 2.94257 0.00007 0.00057 -0.00107 -0.00045 2.94213 D32 -0.52814 -0.00019 -0.00261 -0.00380 -0.00635 -0.53449 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96463 0.00010 -0.00106 0.00536 0.00426 -2.96037 D35 2.96463 -0.00010 0.00106 -0.00536 -0.00426 2.96037 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.50545 0.00023 0.00257 0.00380 0.00630 0.51175 D38 2.64811 0.00082 0.00569 0.01835 0.02421 2.67232 D39 -1.60671 0.00002 0.00605 0.00635 0.01242 -1.59429 D40 -2.94947 0.00006 -0.00067 0.00166 0.00091 -2.94856 D41 -0.80680 0.00065 0.00245 0.01620 0.01881 -0.78799 D42 1.22156 -0.00015 0.00281 0.00421 0.00703 1.22858 D43 -2.94257 -0.00007 -0.00057 0.00107 0.00045 -2.94213 D44 0.52814 0.00019 0.00261 0.00380 0.00635 0.53449 D45 0.01856 -0.00016 0.00050 -0.00441 -0.00392 0.01463 D46 -2.79392 0.00009 0.00368 -0.00168 0.00198 -2.79194 D47 -2.64811 -0.00082 -0.00569 -0.01835 -0.02421 -2.67232 D48 1.60671 -0.00002 -0.00605 -0.00635 -0.01242 1.59429 D49 -0.50545 -0.00023 -0.00257 -0.00380 -0.00630 -0.51175 D50 0.80680 -0.00065 -0.00245 -0.01620 -0.01881 0.78799 D51 -1.22156 0.00015 -0.00281 -0.00421 -0.00703 -1.22858 D52 2.94947 -0.00006 0.00067 -0.00166 -0.00091 2.94856 D53 0.73417 0.00164 0.00080 0.01486 0.01565 0.74982 D54 2.76519 0.00082 0.00102 0.00745 0.00828 2.77346 D55 -1.45648 0.00084 -0.00112 0.00595 0.00445 -1.45203 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.15195 -0.00124 -0.00472 -0.01073 -0.01548 -2.16743 D58 2.09345 -0.00049 -0.00318 -0.00362 -0.00677 2.08669 D59 2.15195 0.00124 0.00472 0.01073 0.01548 2.16743 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03778 0.00075 0.00154 0.00712 0.00872 -2.02906 D62 -2.09345 0.00049 0.00318 0.00362 0.00677 -2.08669 D63 2.03778 -0.00075 -0.00154 -0.00712 -0.00872 2.02906 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.73417 -0.00164 -0.00080 -0.01486 -0.01565 -0.74982 D66 1.45648 -0.00084 0.00112 -0.00595 -0.00445 1.45203 D67 -2.76519 -0.00082 -0.00102 -0.00745 -0.00828 -2.77346 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.019112 0.001800 NO RMS Displacement 0.006150 0.001200 NO Predicted change in Energy=-1.343280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418018 -0.601358 -1.139418 2 8 0 -2.164493 -0.237348 0.000000 3 6 0 -1.418018 -0.601358 1.139418 4 6 0 -0.134306 -1.212113 0.695302 5 6 0 -0.134306 -1.212113 -0.695302 6 1 0 0.438458 -1.863646 1.358599 7 1 0 0.438458 -1.863646 -1.358599 8 8 0 -1.941537 -0.375141 2.217548 9 8 0 -1.941537 -0.375141 -2.217548 10 6 0 2.315952 -0.234362 0.708252 11 6 0 1.276905 0.385381 1.362775 12 1 0 3.036750 -0.865311 1.248369 13 1 0 1.134388 0.251724 2.448143 14 6 0 2.315952 -0.234362 -0.708252 15 6 0 1.276905 0.385381 -1.362775 16 1 0 3.036750 -0.865311 -1.248369 17 1 0 1.134388 0.251724 -2.448143 18 6 0 0.581938 1.556715 -0.761888 19 1 0 -0.474836 1.621416 -1.140084 20 1 0 1.109837 2.479959 -1.130008 21 6 0 0.581938 1.556715 0.761888 22 1 0 -0.474836 1.621416 1.140084 23 1 0 1.109837 2.479959 1.130008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409965 0.000000 3 C 2.278836 1.409965 0.000000 4 C 2.321021 2.356962 1.489354 0.000000 5 C 1.489354 2.356962 2.321021 1.390605 0.000000 6 H 3.358566 3.356485 2.255641 1.092024 2.229588 7 H 2.255641 3.356485 3.358566 2.229588 1.092024 8 O 3.405065 2.232984 1.219677 2.506759 3.528641 9 O 1.219677 2.232984 3.405065 3.528641 2.506759 10 C 4.182237 4.536079 3.776655 2.638168 2.988265 11 C 3.807523 3.753421 2.878568 2.233612 2.962969 12 H 5.061240 5.385693 4.463911 3.237553 3.735469 13 H 4.484765 4.137053 2.992539 2.612442 3.692377 14 C 3.776655 4.536079 4.182237 2.988265 2.638168 15 C 2.878568 3.753421 3.807523 2.962969 2.233612 16 H 4.463911 5.385693 5.061240 3.735469 3.237553 17 H 2.992539 4.137053 4.484765 3.692377 2.612442 18 C 2.966417 3.367791 3.503151 3.209800 2.860742 19 H 2.414605 2.758575 3.320610 3.393154 2.888370 20 H 3.985556 4.402489 4.586377 4.302446 3.920236 21 C 3.503151 3.367791 2.966417 2.860742 3.209800 22 H 3.320610 2.758575 2.414605 2.888370 3.393154 23 H 4.586377 4.402489 3.985556 3.920236 4.302446 6 7 8 9 10 6 H 0.000000 7 H 2.717197 0.000000 8 O 2.935612 4.546301 0.000000 9 O 4.546301 2.935612 4.435097 0.000000 10 C 2.569533 3.232865 4.519293 5.167818 0.000000 11 C 2.400235 3.628634 3.415758 4.873959 1.375536 12 H 2.785667 3.813669 5.095382 6.085737 1.099715 13 H 2.479156 4.410259 3.147610 5.623429 2.158609 14 C 3.232865 2.569533 5.167818 4.519293 1.416503 15 C 3.628634 2.400235 4.873959 3.415758 2.398510 16 H 3.813669 2.785667 6.085737 5.095382 2.178534 17 H 4.410259 2.479156 5.623429 3.147610 3.405172 18 C 4.026899 3.474984 4.356264 3.495560 2.894144 19 H 4.384425 3.609364 4.172667 2.701552 3.827369 20 H 5.050823 4.401125 5.354308 4.318012 3.493057 21 C 3.474984 4.026899 3.495560 4.356264 2.493518 22 H 3.609364 4.384425 2.701552 4.172667 3.379184 23 H 4.401125 5.050823 4.318012 5.354308 3.000021 11 12 13 14 15 11 C 0.000000 12 H 2.162029 0.000000 13 H 1.102814 2.511216 0.000000 14 C 2.398510 2.178534 3.405172 0.000000 15 C 2.725550 3.388120 3.815923 1.375536 0.000000 16 H 3.388120 2.496738 4.304758 1.099715 2.162029 17 H 3.815923 4.304758 4.896285 2.158609 1.102814 18 C 2.523726 3.991671 3.508917 2.493518 1.488646 19 H 3.295555 4.921357 4.164256 3.379184 2.155452 20 H 3.260235 4.534368 4.215304 3.000021 2.114084 21 C 1.488646 3.482667 2.202647 2.894144 2.523726 22 H 2.155452 4.304274 2.485292 3.827369 3.295555 23 H 2.114084 3.862361 2.589037 3.493057 3.260235 16 17 18 19 20 16 H 0.000000 17 H 2.511216 0.000000 18 C 3.482667 2.202647 0.000000 19 H 4.304274 2.485292 1.124273 0.000000 20 H 3.862361 2.589037 1.125419 1.802328 0.000000 21 C 3.991671 3.508917 1.523777 2.176800 2.170329 22 H 4.921357 4.164256 2.176800 2.280168 2.898551 23 H 4.534368 4.215304 2.170329 2.898551 2.260015 21 22 23 21 C 0.000000 22 H 1.124273 0.000000 23 H 1.125419 1.802328 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233463 -1.434233 1.139418 2 8 0 0.283489 -2.084224 0.000000 3 6 0 -0.233463 -1.434233 -1.139418 4 6 0 -1.107594 -0.313147 -0.695302 5 6 0 -1.107594 -0.313147 0.695302 6 1 0 -1.867654 0.105019 -1.358599 7 1 0 -1.867654 0.105019 1.358599 8 8 0 0.100705 -1.896379 -2.217548 9 8 0 0.100705 -1.896379 2.217548 10 6 0 -0.683368 2.290657 -0.708252 11 6 0 0.146581 1.410381 -1.362775 12 1 0 -1.455374 2.857802 -1.248369 13 1 0 0.046939 1.242313 -2.448143 14 6 0 -0.683368 2.290657 0.708252 15 6 0 0.146581 1.410381 1.362775 16 1 0 -1.455374 2.857802 1.248369 17 1 0 0.046939 1.242313 2.448143 18 6 0 1.440570 0.985419 0.761888 19 1 0 1.732472 -0.032300 1.140084 20 1 0 2.227667 1.700635 1.130008 21 6 0 1.440570 0.985419 -0.761888 22 1 0 1.732472 -0.032300 -1.140084 23 1 0 2.227667 1.700635 -1.130008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149026 0.8726560 0.6714714 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 469.8826673764 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000435 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 26 Cut=1.00D-07 Err=1.78D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.525656487566E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504093 0.000853741 0.000173570 2 8 -0.000322254 0.000295137 0.000000000 3 6 -0.000504093 0.000853741 -0.000173570 4 6 -0.008824899 -0.011908440 -0.005247455 5 6 -0.008824899 -0.011908440 0.005247455 6 1 -0.000232621 0.000240652 0.000182116 7 1 -0.000232621 0.000240652 -0.000182116 8 8 0.000467335 -0.000091785 0.000625878 9 8 0.000467335 -0.000091785 -0.000625878 10 6 -0.000568292 0.000343791 -0.000700815 11 6 0.010161771 0.011447199 0.005094122 12 1 -0.000047811 0.000063895 -0.000057645 13 1 -0.000292657 0.000003205 -0.000264517 14 6 -0.000568292 0.000343791 0.000700815 15 6 0.010161771 0.011447199 -0.005094122 16 1 -0.000047811 0.000063895 0.000057645 17 1 -0.000292657 0.000003205 0.000264517 18 6 -0.000449868 -0.001523094 0.001748535 19 1 0.000387989 0.000091995 -0.000475353 20 1 0.000064272 0.000331274 -0.000273916 21 6 -0.000449868 -0.001523094 -0.001748535 22 1 0.000387989 0.000091995 0.000475353 23 1 0.000064272 0.000331274 0.000273916 ------------------------------------------------------------------- Cartesian Forces: Max 0.011908440 RMS 0.003869610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014526227 RMS 0.001816994 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.25D-04 DEPred=-1.34D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 2.9006D+00 2.6516D-01 Trust test= 9.28D-01 RLast= 8.84D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01086 0.01218 0.01326 0.01857 0.01941 Eigenvalues --- 0.01948 0.01991 0.02119 0.02357 0.02667 Eigenvalues --- 0.02866 0.02933 0.03036 0.03504 0.03999 Eigenvalues --- 0.04220 0.04963 0.05711 0.07237 0.07262 Eigenvalues --- 0.08096 0.09057 0.09478 0.09655 0.12165 Eigenvalues --- 0.13660 0.14602 0.15050 0.15179 0.15696 Eigenvalues --- 0.15932 0.16942 0.16991 0.18600 0.20052 Eigenvalues --- 0.20763 0.20906 0.22133 0.23661 0.29453 Eigenvalues --- 0.30955 0.31290 0.31951 0.33435 0.33530 Eigenvalues --- 0.33651 0.33711 0.33755 0.34744 0.34754 Eigenvalues --- 0.34802 0.39908 0.43540 0.46389 0.46874 Eigenvalues --- 0.53261 0.54445 0.58071 0.72277 0.95337 Eigenvalues --- 1.062561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.13868335D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31326 -0.15700 -0.34605 0.18979 Iteration 1 RMS(Cart)= 0.00326984 RMS(Int)= 0.00003334 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00003056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003056 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66445 0.00054 0.00020 0.00026 0.00047 2.66492 R2 2.81447 0.00068 0.00074 0.00146 0.00222 2.81669 R3 2.30485 0.00034 -0.00011 0.00053 0.00042 2.30528 R4 4.56294 0.00037 0.00076 -0.00368 -0.00295 4.56000 R5 2.66445 0.00054 0.00020 0.00026 0.00047 2.66492 R6 2.81447 0.00068 0.00074 0.00146 0.00222 2.81669 R7 2.30485 0.00034 -0.00011 0.00053 0.00042 2.30528 R8 4.56294 0.00037 0.00076 -0.00368 -0.00295 4.56000 R9 2.62786 -0.00054 0.00173 -0.00454 -0.00277 2.62509 R10 2.06363 -0.00015 0.00001 -0.00071 -0.00071 2.06292 R11 4.22092 0.01453 0.00000 0.00000 0.00000 4.22092 R12 2.06363 -0.00015 0.00001 -0.00071 -0.00071 2.06292 R13 4.22092 0.01453 0.00000 0.00000 0.00000 4.22092 R14 2.59939 -0.00058 -0.00082 -0.00001 -0.00082 2.59856 R15 2.07816 -0.00010 -0.00010 0.00003 -0.00007 2.07809 R16 2.67680 -0.00062 -0.00107 0.00099 -0.00007 2.67673 R17 2.08402 -0.00022 -0.00028 -0.00020 -0.00048 2.08354 R18 2.81313 -0.00098 -0.00049 -0.00023 -0.00071 2.81242 R19 2.59939 -0.00058 -0.00082 -0.00001 -0.00082 2.59856 R20 2.07816 -0.00010 -0.00010 0.00003 -0.00007 2.07809 R21 2.08402 -0.00022 -0.00028 -0.00020 -0.00048 2.08354 R22 2.81313 -0.00098 -0.00049 -0.00023 -0.00071 2.81242 R23 2.12457 -0.00023 -0.00091 -0.00017 -0.00111 2.12346 R24 2.12673 0.00039 0.00161 0.00039 0.00201 2.12874 R25 2.87952 -0.00090 -0.00257 -0.00206 -0.00471 2.87481 R26 2.12457 -0.00023 -0.00091 -0.00017 -0.00111 2.12346 R27 2.12673 0.00039 0.00161 0.00039 0.00201 2.12874 A1 1.89782 0.00001 -0.00022 0.00120 0.00096 1.89878 A2 2.02551 0.00055 0.00206 0.00109 0.00315 2.02866 A3 1.54016 -0.00081 0.00185 -0.00113 0.00076 1.54092 A4 2.35974 -0.00056 -0.00187 -0.00230 -0.00414 2.35559 A5 1.61171 0.00158 0.00152 0.00367 0.00516 1.61687 A6 1.56748 -0.00057 -0.00132 -0.00225 -0.00360 1.56388 A7 1.88190 -0.00024 0.00075 -0.00248 -0.00172 1.88018 A8 1.89782 0.00001 -0.00022 0.00120 0.00096 1.89878 A9 2.02551 0.00055 0.00206 0.00109 0.00315 2.02866 A10 1.54016 -0.00081 0.00185 -0.00113 0.00076 1.54092 A11 2.35974 -0.00056 -0.00187 -0.00230 -0.00414 2.35559 A12 1.61171 0.00158 0.00152 0.00367 0.00516 1.61687 A13 1.56748 -0.00057 -0.00132 -0.00225 -0.00360 1.56388 A14 1.87360 0.00012 -0.00013 0.00004 -0.00009 1.87351 A15 2.11253 -0.00040 -0.00021 -0.00187 -0.00212 2.11041 A16 2.22358 0.00038 0.00237 0.00117 0.00350 2.22708 A17 1.87360 0.00012 -0.00013 0.00004 -0.00009 1.87351 A18 2.11253 -0.00040 -0.00021 -0.00187 -0.00212 2.11041 A19 2.22358 0.00038 0.00237 0.00117 0.00350 2.22708 A20 2.11753 -0.00009 -0.00030 0.00041 0.00011 2.11763 A21 2.06671 0.00021 0.00009 0.00070 0.00078 2.06749 A22 2.08420 -0.00011 -0.00021 -0.00049 -0.00071 2.08349 A23 2.10751 0.00044 0.00093 0.00184 0.00278 2.11030 A24 2.11190 -0.00049 -0.00084 -0.00066 -0.00149 2.11041 A25 2.01783 0.00007 -0.00012 -0.00010 -0.00021 2.01762 A26 2.06671 0.00021 0.00009 0.00070 0.00078 2.06749 A27 2.08420 -0.00011 -0.00021 -0.00049 -0.00071 2.08349 A28 2.11753 -0.00009 -0.00030 0.00041 0.00011 2.11763 A29 2.10751 0.00044 0.00093 0.00184 0.00278 2.11030 A30 2.11190 -0.00049 -0.00084 -0.00066 -0.00149 2.11041 A31 2.01783 0.00007 -0.00012 -0.00010 -0.00021 2.01762 A32 1.92657 0.00024 -0.00066 -0.00062 -0.00129 1.92528 A33 1.86971 -0.00047 -0.00061 -0.00101 -0.00162 1.86809 A34 1.98630 0.00028 0.00029 0.00125 0.00156 1.98785 A35 1.85841 -0.00026 -0.00391 -0.00181 -0.00574 1.85267 A36 1.91388 -0.00005 0.00479 0.00246 0.00724 1.92112 A37 1.90402 0.00022 -0.00044 -0.00058 -0.00097 1.90306 A38 1.89030 0.00219 -0.00282 -0.00320 -0.00617 1.88413 A39 1.98630 0.00028 0.00029 0.00125 0.00156 1.98785 A40 1.92657 0.00024 -0.00066 -0.00062 -0.00129 1.92528 A41 1.86971 -0.00047 -0.00061 -0.00101 -0.00162 1.86809 A42 1.91388 -0.00005 0.00479 0.00246 0.00724 1.92112 A43 1.90402 0.00022 -0.00044 -0.00058 -0.00097 1.90306 A44 1.85841 -0.00026 -0.00391 -0.00181 -0.00574 1.85267 A45 1.89030 0.00219 -0.00282 -0.00320 -0.00617 1.88413 D1 -0.00971 0.00061 0.00217 -0.00006 0.00208 -0.00762 D2 3.11774 0.00027 0.00059 -0.00042 0.00016 3.11790 D3 -1.61333 -0.00078 -0.00008 -0.00353 -0.00361 -1.61693 D4 0.00599 -0.00038 -0.00135 0.00005 -0.00128 0.00471 D5 2.77309 -0.00004 0.00400 -0.00123 0.00276 2.77585 D6 -3.11757 0.00004 0.00057 0.00046 0.00106 -3.11652 D7 -0.35047 0.00038 0.00592 -0.00082 0.00510 -0.34537 D8 1.55830 -0.00070 0.00112 0.00013 0.00131 1.55961 D9 -1.95779 -0.00037 0.00647 -0.00114 0.00535 -1.95243 D10 1.83770 -0.00006 -0.00561 -0.00151 -0.00712 1.83058 D11 -0.05924 -0.00001 -0.00540 -0.00261 -0.00802 -0.06726 D12 -2.41963 0.00053 -0.00356 -0.00032 -0.00385 -2.42349 D13 0.00971 -0.00061 -0.00217 0.00006 -0.00208 0.00762 D14 -3.11774 -0.00027 -0.00059 0.00042 -0.00016 -3.11790 D15 1.61333 0.00078 0.00008 0.00353 0.00361 1.61693 D16 -0.00599 0.00038 0.00135 -0.00005 0.00128 -0.00471 D17 -2.77309 0.00004 -0.00400 0.00123 -0.00276 -2.77585 D18 3.11757 -0.00004 -0.00057 -0.00046 -0.00106 3.11652 D19 0.35047 -0.00038 -0.00592 0.00082 -0.00510 0.34537 D20 -1.55830 0.00070 -0.00112 -0.00013 -0.00131 -1.55961 D21 1.95779 0.00037 -0.00647 0.00114 -0.00535 1.95243 D22 -1.83770 0.00006 0.00561 0.00151 0.00712 -1.83058 D23 0.05924 0.00001 0.00540 0.00261 0.00802 0.06726 D24 2.41963 -0.00053 0.00356 0.00032 0.00385 2.42349 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.73602 -0.00014 -0.00500 0.00226 -0.00273 -2.73876 D27 2.73602 0.00014 0.00500 -0.00226 0.00273 2.73876 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01463 -0.00003 0.00195 -0.00456 -0.00261 -0.01724 D30 2.79194 0.00004 0.00196 -0.00074 0.00121 2.79315 D31 2.94213 0.00002 -0.00080 -0.00076 -0.00157 2.94056 D32 -0.53449 0.00010 -0.00080 0.00307 0.00225 -0.53224 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96037 -0.00006 0.00271 -0.00383 -0.00110 -2.96148 D35 2.96037 0.00006 -0.00271 0.00383 0.00110 2.96148 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.51175 -0.00009 0.00081 -0.00281 -0.00199 0.50976 D38 2.67232 0.00024 0.00691 0.00089 0.00775 2.68007 D39 -1.59429 -0.00021 0.00154 -0.00215 -0.00061 -1.59490 D40 -2.94856 0.00006 0.00099 0.00119 0.00221 -2.94636 D41 -0.78799 0.00039 0.00710 0.00489 0.01194 -0.77605 D42 1.22858 -0.00006 0.00172 0.00185 0.00358 1.23216 D43 -2.94213 -0.00002 0.00080 0.00076 0.00157 -2.94056 D44 0.53449 -0.00010 0.00080 -0.00307 -0.00225 0.53224 D45 0.01463 0.00003 -0.00195 0.00456 0.00261 0.01724 D46 -2.79194 -0.00004 -0.00196 0.00074 -0.00121 -2.79315 D47 -2.67232 -0.00024 -0.00691 -0.00089 -0.00775 -2.68007 D48 1.59429 0.00021 -0.00154 0.00215 0.00061 1.59490 D49 -0.51175 0.00009 -0.00081 0.00281 0.00199 -0.50976 D50 0.78799 -0.00039 -0.00710 -0.00489 -0.01194 0.77605 D51 -1.22858 0.00006 -0.00172 -0.00185 -0.00358 -1.23216 D52 2.94856 -0.00006 -0.00099 -0.00119 -0.00221 2.94636 D53 0.74982 0.00114 0.00577 0.00396 0.00968 0.75950 D54 2.77346 0.00056 0.00245 0.00144 0.00395 2.77741 D55 -1.45203 0.00064 0.00227 0.00103 0.00335 -1.44868 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.16743 -0.00048 -0.00309 -0.00201 -0.00511 -2.17254 D58 2.08669 -0.00026 -0.00082 -0.00089 -0.00173 2.08496 D59 2.16743 0.00048 0.00309 0.00201 0.00511 2.17254 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02906 0.00022 0.00227 0.00112 0.00338 -2.02568 D62 -2.08669 0.00026 0.00082 0.00089 0.00173 -2.08496 D63 2.02906 -0.00022 -0.00227 -0.00112 -0.00338 2.02568 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.74982 -0.00114 -0.00577 -0.00396 -0.00968 -0.75950 D66 1.45203 -0.00064 -0.00227 -0.00103 -0.00335 1.44868 D67 -2.77346 -0.00056 -0.00245 -0.00144 -0.00395 -2.77741 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.014145 0.001800 NO RMS Displacement 0.003273 0.001200 NO Predicted change in Energy=-3.381010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414809 -0.598994 -1.138906 2 8 0 -2.161667 -0.233202 0.000000 3 6 0 -1.414809 -0.598994 1.138906 4 6 0 -0.132378 -1.215117 0.694568 5 6 0 -0.132378 -1.215117 -0.694568 6 1 0 0.437962 -1.865285 1.360671 7 1 0 0.437962 -1.865285 -1.360671 8 8 0 -1.934052 -0.373542 2.219513 9 8 0 -1.934052 -0.373542 -2.219513 10 6 0 2.313374 -0.234177 0.708233 11 6 0 1.275079 0.385078 1.363495 12 1 0 3.035148 -0.864540 1.247651 13 1 0 1.130001 0.251667 2.448295 14 6 0 2.313374 -0.234177 -0.708233 15 6 0 1.275079 0.385078 -1.363495 16 1 0 3.035148 -0.864540 -1.247651 17 1 0 1.130001 0.251667 -2.448295 18 6 0 0.579323 1.554453 -0.760643 19 1 0 -0.473881 1.623031 -1.146291 20 1 0 1.108351 2.478617 -1.128081 21 6 0 0.579323 1.554453 0.760643 22 1 0 -0.473881 1.623031 1.146291 23 1 0 1.108351 2.478617 1.128081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410216 0.000000 3 C 2.277813 1.410216 0.000000 4 C 2.320747 2.358939 1.490528 0.000000 5 C 1.490528 2.358939 2.320747 1.389137 0.000000 6 H 3.359188 3.357558 2.255091 1.091650 2.229802 7 H 2.255091 3.357558 3.359188 2.229802 1.091650 8 O 3.405793 2.235563 1.219899 2.505940 3.527910 9 O 1.219899 2.235563 3.405793 3.527910 2.505940 10 C 4.176644 4.530737 3.770665 2.635172 2.985263 11 C 3.803407 3.748681 2.873035 2.233612 2.962631 12 H 5.056509 5.381645 4.459198 3.234505 3.732069 13 H 4.479698 4.130899 2.985662 2.611631 3.690887 14 C 3.770665 4.530737 4.176644 2.985263 2.635172 15 C 2.873035 3.748681 3.803407 2.962631 2.233612 16 H 4.459198 5.381645 5.056509 3.732069 3.234505 17 H 2.985662 4.130899 4.479698 3.690887 2.611631 18 C 2.959219 3.359660 3.496024 3.208532 2.860316 19 H 2.413046 2.758297 3.323382 3.400069 2.894091 20 H 3.979716 4.395401 4.580093 4.301759 3.920588 21 C 3.496024 3.359660 2.959219 2.860316 3.208532 22 H 3.323382 2.758297 2.413046 2.894091 3.400069 23 H 4.580093 4.395401 3.979716 3.920588 4.301759 6 7 8 9 10 6 H 0.000000 7 H 2.721342 0.000000 8 O 2.930761 4.546369 0.000000 9 O 4.546369 2.930761 4.439027 0.000000 10 C 2.569699 3.233890 4.510434 5.160595 0.000000 11 C 2.401022 3.631251 3.406874 4.869494 1.375101 12 H 2.785612 3.814473 5.087096 6.079084 1.099676 13 H 2.478574 4.412327 3.135547 5.618518 2.159684 14 C 3.233890 2.569699 5.160595 4.510434 1.416465 15 C 3.631251 2.401022 4.869494 3.406874 2.398664 16 H 3.814473 2.785612 6.079084 5.087096 2.178026 17 H 4.412327 2.478574 5.618518 3.135547 3.405890 18 C 4.026732 3.474857 4.349201 3.487481 2.892011 19 H 4.391431 3.611892 4.176966 2.696332 3.828481 20 H 5.051019 4.401477 5.347656 4.310714 3.490470 21 C 3.474857 4.026732 3.487481 4.349201 2.491762 22 H 3.611892 4.391431 2.696332 4.176966 3.377855 23 H 4.401477 5.051019 4.310714 5.347656 2.997933 11 12 13 14 15 11 C 0.000000 12 H 2.161668 0.000000 13 H 1.102560 2.513374 0.000000 14 C 2.398664 2.178026 3.405890 0.000000 15 C 2.726990 3.387842 3.816883 1.375101 0.000000 16 H 3.387842 2.495302 4.305290 1.099676 2.161668 17 H 3.816883 4.305290 4.896591 2.159684 1.102560 18 C 2.522593 3.989467 3.506819 2.491762 1.488269 19 H 3.300063 4.922626 4.168229 3.377855 2.153732 20 H 3.258628 4.531373 4.213104 2.997933 2.113320 21 C 1.488269 3.481348 2.201970 2.892011 2.522593 22 H 2.153732 4.302507 2.479575 3.828481 3.300063 23 H 2.113320 3.860510 2.588965 3.490470 3.258628 16 17 18 19 20 16 H 0.000000 17 H 2.513374 0.000000 18 C 3.481348 2.201970 0.000000 19 H 4.302507 2.479575 1.123684 0.000000 20 H 3.860510 2.588965 1.126481 1.798838 0.000000 21 C 3.989467 3.506819 1.521285 2.179527 2.168231 22 H 4.922626 4.168229 2.179527 2.292582 2.899699 23 H 4.531373 4.213104 2.168231 2.899699 2.256163 21 22 23 21 C 0.000000 22 H 1.123684 0.000000 23 H 1.126481 1.798838 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232696 -1.431594 1.138906 2 8 0 0.285684 -2.081889 0.000000 3 6 0 -0.232696 -1.431594 -1.138906 4 6 0 -1.111111 -0.312388 -0.694568 5 6 0 -1.111111 -0.312388 0.694568 6 1 0 -1.869061 0.104167 -1.360671 7 1 0 -1.869061 0.104167 1.360671 8 8 0 0.099521 -1.889933 -2.219513 9 8 0 0.099521 -1.889933 2.219513 10 6 0 -0.681217 2.287446 -0.708233 11 6 0 0.147559 1.407296 -1.363495 12 1 0 -1.452517 2.856140 -1.247651 13 1 0 0.048607 1.236842 -2.448295 14 6 0 -0.681217 2.287446 0.708233 15 6 0 0.147559 1.407296 1.363495 16 1 0 -1.452517 2.856140 1.247651 17 1 0 0.048607 1.236842 2.448295 18 6 0 1.439547 0.980355 0.760643 19 1 0 1.733845 -0.033218 1.146291 20 1 0 2.227732 1.696395 1.128081 21 6 0 1.439547 0.980355 -0.760643 22 1 0 1.733845 -0.033218 -1.146291 23 1 0 2.227732 1.696395 -1.128081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2139755 0.8755904 0.6730323 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.0534232607 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000263 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 31 Cut=1.00D-07 Err=3.31D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.526147854312E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243591 0.000296100 -0.000233820 2 8 0.000405026 0.000086923 0.000000000 3 6 -0.000243591 0.000296100 0.000233820 4 6 -0.009934220 -0.011482082 -0.004321124 5 6 -0.009934220 -0.011482082 0.004321124 6 1 -0.000025139 0.000041133 0.000194611 7 1 -0.000025139 0.000041133 -0.000194611 8 8 0.000340661 0.000048581 -0.000193468 9 8 0.000340661 0.000048581 0.000193468 10 6 -0.000124529 0.000220910 -0.000294412 11 6 0.010216904 0.011345382 0.004853849 12 1 -0.000034951 -0.000000430 -0.000014759 13 1 -0.000122614 -0.000055856 -0.000129625 14 6 -0.000124529 0.000220910 0.000294412 15 6 0.010216904 0.011345382 -0.004853849 16 1 -0.000034951 -0.000000430 0.000014759 17 1 -0.000122614 -0.000055856 0.000129625 18 6 -0.000095356 -0.000446553 -0.000092606 19 1 -0.000254370 -0.000065044 0.000028077 20 1 0.000074692 0.000054399 -0.000097515 21 6 -0.000095356 -0.000446553 0.000092606 22 1 -0.000254370 -0.000065044 -0.000028077 23 1 0.000074692 0.000054399 0.000097515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011482082 RMS 0.003832876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015001109 RMS 0.001852222 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.91D-05 DEPred=-3.38D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 2.9006D+00 1.2647D-01 Trust test= 1.45D+00 RLast= 4.22D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01217 0.01224 0.01333 0.01668 0.01855 Eigenvalues --- 0.01950 0.02015 0.02114 0.02332 0.02667 Eigenvalues --- 0.02803 0.02864 0.03049 0.03613 0.04004 Eigenvalues --- 0.04199 0.05007 0.05603 0.07003 0.07217 Eigenvalues --- 0.08089 0.08108 0.09493 0.09713 0.12447 Eigenvalues --- 0.13690 0.13958 0.15069 0.15144 0.15701 Eigenvalues --- 0.15880 0.16053 0.16957 0.18599 0.20078 Eigenvalues --- 0.20637 0.20908 0.21588 0.24528 0.29478 Eigenvalues --- 0.30955 0.31334 0.31512 0.33428 0.33501 Eigenvalues --- 0.33651 0.33681 0.33711 0.34754 0.34798 Eigenvalues --- 0.35767 0.39901 0.44265 0.46413 0.47199 Eigenvalues --- 0.53187 0.54449 0.58176 0.70715 0.95337 Eigenvalues --- 1.067171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.07796593D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08247 0.05858 -0.13764 -0.11454 0.11113 Iteration 1 RMS(Cart)= 0.00248345 RMS(Int)= 0.00004301 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00004290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004290 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66492 -0.00003 -0.00018 -0.00011 -0.00024 2.66468 R2 2.81669 -0.00011 0.00080 0.00001 0.00082 2.81751 R3 2.30528 -0.00031 -0.00011 -0.00007 -0.00018 2.30510 R4 4.56000 0.00036 -0.01102 -0.00246 -0.01348 4.54652 R5 2.66492 -0.00003 -0.00018 -0.00011 -0.00024 2.66468 R6 2.81669 -0.00011 0.00080 0.00001 0.00082 2.81751 R7 2.30528 -0.00031 -0.00011 -0.00007 -0.00018 2.30510 R8 4.56000 0.00036 -0.01102 -0.00246 -0.01348 4.54652 R9 2.62509 0.00049 0.00027 -0.00004 0.00027 2.62536 R10 2.06292 0.00008 -0.00011 0.00017 0.00006 2.06298 R11 4.22092 0.01500 0.00000 0.00000 0.00000 4.22092 R12 2.06292 0.00008 -0.00011 0.00017 0.00006 2.06298 R13 4.22092 0.01500 0.00000 0.00000 0.00000 4.22092 R14 2.59856 -0.00019 -0.00051 -0.00010 -0.00060 2.59797 R15 2.07809 -0.00003 0.00002 -0.00009 -0.00008 2.07801 R16 2.67673 -0.00024 -0.00069 0.00026 -0.00041 2.67632 R17 2.08354 -0.00010 -0.00031 -0.00001 -0.00031 2.08322 R18 2.81242 -0.00031 -0.00014 -0.00001 -0.00015 2.81227 R19 2.59856 -0.00019 -0.00051 -0.00010 -0.00060 2.59797 R20 2.07809 -0.00003 0.00002 -0.00009 -0.00008 2.07801 R21 2.08354 -0.00010 -0.00031 -0.00001 -0.00031 2.08322 R22 2.81242 -0.00031 -0.00014 -0.00001 -0.00015 2.81227 R23 2.12346 0.00034 -0.00036 0.00062 0.00023 2.12368 R24 2.12874 0.00011 0.00071 0.00015 0.00086 2.12960 R25 2.87481 0.00016 -0.00167 0.00134 -0.00045 2.87436 R26 2.12346 0.00034 -0.00036 0.00062 0.00023 2.12368 R27 2.12874 0.00011 0.00071 0.00015 0.00086 2.12960 A1 1.89878 -0.00012 0.00009 0.00006 0.00012 1.89890 A2 2.02866 0.00015 0.00165 -0.00024 0.00141 2.03008 A3 1.54092 -0.00070 -0.00023 -0.00137 -0.00158 1.53934 A4 2.35559 -0.00003 -0.00175 0.00019 -0.00153 2.35406 A5 1.61687 0.00126 0.00026 0.00287 0.00314 1.62001 A6 1.56388 -0.00049 0.00051 -0.00236 -0.00188 1.56200 A7 1.88018 0.00026 0.00012 -0.00004 0.00012 1.88030 A8 1.89878 -0.00012 0.00009 0.00006 0.00012 1.89890 A9 2.02866 0.00015 0.00165 -0.00024 0.00141 2.03008 A10 1.54092 -0.00070 -0.00023 -0.00137 -0.00158 1.53934 A11 2.35559 -0.00003 -0.00175 0.00019 -0.00153 2.35406 A12 1.61687 0.00126 0.00026 0.00287 0.00314 1.62001 A13 1.56388 -0.00049 0.00051 -0.00236 -0.00188 1.56200 A14 1.87351 -0.00001 -0.00016 -0.00004 -0.00018 1.87333 A15 2.11041 -0.00018 -0.00075 -0.00053 -0.00130 2.10911 A16 2.22708 0.00027 0.00165 0.00095 0.00258 2.22967 A17 1.87351 -0.00001 -0.00016 -0.00004 -0.00018 1.87333 A18 2.11041 -0.00018 -0.00075 -0.00053 -0.00130 2.10911 A19 2.22708 0.00027 0.00165 0.00095 0.00258 2.22967 A20 2.11763 -0.00006 -0.00021 0.00006 -0.00014 2.11749 A21 2.06749 0.00012 0.00035 0.00000 0.00034 2.06783 A22 2.08349 -0.00007 -0.00027 -0.00026 -0.00053 2.08296 A23 2.11030 0.00015 0.00093 0.00024 0.00118 2.11148 A24 2.11041 -0.00020 -0.00054 0.00000 -0.00054 2.10987 A25 2.01762 0.00005 -0.00011 0.00016 0.00005 2.01767 A26 2.06749 0.00012 0.00035 0.00000 0.00034 2.06783 A27 2.08349 -0.00007 -0.00027 -0.00026 -0.00053 2.08296 A28 2.11763 -0.00006 -0.00021 0.00006 -0.00014 2.11749 A29 2.11030 0.00015 0.00093 0.00024 0.00118 2.11148 A30 2.11041 -0.00020 -0.00054 0.00000 -0.00054 2.10987 A31 2.01762 0.00005 -0.00011 0.00016 0.00005 2.01767 A32 1.92528 0.00065 -0.00098 0.00114 0.00025 1.92552 A33 1.86809 -0.00046 -0.00010 -0.00038 -0.00050 1.86759 A34 1.98785 0.00004 0.00043 -0.00022 0.00022 1.98807 A35 1.85267 -0.00013 -0.00130 -0.00016 -0.00146 1.85122 A36 1.92112 -0.00042 0.00113 -0.00043 0.00062 1.92174 A37 1.90306 0.00030 0.00059 0.00005 0.00071 1.90377 A38 1.88413 0.00242 0.00240 -0.00190 0.00036 1.88449 A39 1.98785 0.00004 0.00043 -0.00022 0.00022 1.98807 A40 1.92528 0.00065 -0.00098 0.00114 0.00025 1.92552 A41 1.86809 -0.00046 -0.00010 -0.00038 -0.00050 1.86759 A42 1.92112 -0.00042 0.00113 -0.00043 0.00062 1.92174 A43 1.90306 0.00030 0.00059 0.00005 0.00071 1.90377 A44 1.85267 -0.00013 -0.00130 -0.00016 -0.00146 1.85122 A45 1.88413 0.00242 0.00240 -0.00190 0.00036 1.88449 D1 -0.00762 0.00044 -0.00048 0.00063 0.00014 -0.00748 D2 3.11790 0.00023 -0.00106 0.00137 0.00030 3.11821 D3 -1.61693 -0.00066 -0.00069 -0.00194 -0.00263 -1.61957 D4 0.00471 -0.00027 0.00029 -0.00039 -0.00009 0.00462 D5 2.77585 -0.00001 0.00249 0.00077 0.00325 2.77910 D6 -3.11652 -0.00001 0.00096 -0.00131 -0.00034 -3.11685 D7 -0.34537 0.00025 0.00315 -0.00015 0.00300 -0.34237 D8 1.55961 -0.00059 0.00015 -0.00086 -0.00069 1.55892 D9 -1.95243 -0.00033 0.00235 0.00030 0.00265 -1.94979 D10 1.83058 0.00004 -0.00157 0.00064 -0.00095 1.82962 D11 -0.06726 0.00021 -0.00166 0.00068 -0.00096 -0.06822 D12 -2.42349 0.00022 0.00003 0.00052 0.00057 -2.42291 D13 0.00762 -0.00044 0.00048 -0.00063 -0.00014 0.00748 D14 -3.11790 -0.00023 0.00106 -0.00137 -0.00030 -3.11821 D15 1.61693 0.00066 0.00069 0.00194 0.00263 1.61957 D16 -0.00471 0.00027 -0.00029 0.00039 0.00009 -0.00462 D17 -2.77585 0.00001 -0.00249 -0.00077 -0.00325 -2.77910 D18 3.11652 0.00001 -0.00096 0.00131 0.00034 3.11685 D19 0.34537 -0.00025 -0.00315 0.00015 -0.00300 0.34237 D20 -1.55961 0.00059 -0.00015 0.00086 0.00069 -1.55892 D21 1.95243 0.00033 -0.00235 -0.00030 -0.00265 1.94979 D22 -1.83058 -0.00004 0.00157 -0.00064 0.00095 -1.82962 D23 0.06726 -0.00021 0.00166 -0.00068 0.00096 0.06822 D24 2.42349 -0.00022 -0.00003 -0.00052 -0.00057 2.42291 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.73876 -0.00015 -0.00165 -0.00082 -0.00249 -2.74124 D27 2.73876 0.00015 0.00165 0.00082 0.00249 2.74124 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01724 -0.00002 0.00046 -0.00074 -0.00028 -0.01752 D30 2.79315 -0.00001 0.00153 0.00071 0.00223 2.79538 D31 2.94056 -0.00009 -0.00039 -0.00198 -0.00240 2.93816 D32 -0.53224 -0.00007 0.00068 -0.00053 0.00011 -0.53213 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96148 0.00006 0.00083 0.00119 0.00203 -2.95944 D35 2.96148 -0.00006 -0.00083 -0.00119 -0.00203 2.95944 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.50976 0.00004 -0.00064 0.00045 -0.00015 0.50961 D38 2.68007 0.00003 0.00050 0.00061 0.00103 2.68110 D39 -1.59490 -0.00004 -0.00162 0.00080 -0.00084 -1.59574 D40 -2.94636 0.00008 0.00056 0.00184 0.00244 -2.94392 D41 -0.77605 0.00007 0.00170 0.00201 0.00363 -0.77243 D42 1.23216 -0.00001 -0.00043 0.00219 0.00175 1.23392 D43 -2.94056 0.00009 0.00039 0.00198 0.00240 -2.93816 D44 0.53224 0.00007 -0.00068 0.00053 -0.00011 0.53213 D45 0.01724 0.00002 -0.00046 0.00074 0.00028 0.01752 D46 -2.79315 0.00001 -0.00153 -0.00071 -0.00223 -2.79538 D47 -2.68007 -0.00003 -0.00050 -0.00061 -0.00103 -2.68110 D48 1.59490 0.00004 0.00162 -0.00080 0.00084 1.59574 D49 -0.50976 -0.00004 0.00064 -0.00045 0.00015 -0.50961 D50 0.77605 -0.00007 -0.00170 -0.00201 -0.00363 0.77243 D51 -1.23216 0.00001 0.00043 -0.00219 -0.00175 -1.23392 D52 2.94636 -0.00008 -0.00056 -0.00184 -0.00244 2.94392 D53 0.75950 0.00085 0.00224 -0.00067 0.00161 0.76110 D54 2.77741 0.00057 0.00086 -0.00064 0.00035 2.77776 D55 -1.44868 0.00063 0.00140 -0.00089 0.00069 -1.44799 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.17254 -0.00057 0.00001 -0.00100 -0.00098 -2.17352 D58 2.08496 -0.00034 0.00063 -0.00060 0.00001 2.08498 D59 2.17254 0.00057 -0.00001 0.00100 0.00098 2.17352 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02568 0.00022 0.00062 0.00040 0.00099 -2.02469 D62 -2.08496 0.00034 -0.00063 0.00060 -0.00001 -2.08498 D63 2.02568 -0.00022 -0.00062 -0.00040 -0.00099 2.02469 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.75950 -0.00085 -0.00224 0.00067 -0.00161 -0.76110 D66 1.44868 -0.00063 -0.00140 0.00089 -0.00069 1.44799 D67 -2.77741 -0.00057 -0.00086 0.00064 -0.00035 -2.77776 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.009369 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy=-1.102562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413152 -0.596054 -1.138851 2 8 0 -2.158858 -0.228244 0.000000 3 6 0 -1.413152 -0.596054 1.138851 4 6 0 -0.132088 -1.216149 0.694640 5 6 0 -0.132088 -1.216149 -0.694640 6 1 0 0.436843 -1.865292 1.362995 7 1 0 0.436843 -1.865292 -1.362995 8 8 0 -1.930264 -0.369504 2.220144 9 8 0 -1.930264 -0.369504 -2.220144 10 6 0 2.314396 -0.232913 0.708123 11 6 0 1.275321 0.384056 1.363644 12 1 0 3.036310 -0.863497 1.247013 13 1 0 1.128476 0.249175 2.447856 14 6 0 2.314396 -0.232913 -0.708123 15 6 0 1.275321 0.384056 -1.363644 16 1 0 3.036310 -0.863497 -1.247013 17 1 0 1.128476 0.249175 -2.447856 18 6 0 0.577533 1.551977 -0.760524 19 1 0 -0.475602 1.619653 -1.146870 20 1 0 1.104941 2.477260 -1.128870 21 6 0 0.577533 1.551977 0.760524 22 1 0 -0.475602 1.619653 1.146870 23 1 0 1.104941 2.477260 1.128870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410086 0.000000 3 C 2.277703 1.410086 0.000000 4 C 2.321063 2.359295 1.490962 0.000000 5 C 1.490962 2.359295 2.321063 1.389279 0.000000 6 H 3.360459 3.357878 2.254704 1.091682 2.231352 7 H 2.254704 3.357878 3.360459 2.231352 1.091682 8 O 3.406110 2.236348 1.219805 2.505475 3.527918 9 O 1.219805 2.236348 3.406110 3.527918 2.505475 10 C 4.175859 4.528958 3.769882 2.636706 2.986600 11 C 3.801446 3.745400 2.870372 2.233612 2.962767 12 H 5.055847 5.380368 4.458805 3.235464 3.732711 13 H 4.476467 4.126317 2.981238 2.609591 3.689374 14 C 3.769882 4.528958 4.175859 2.986600 2.636706 15 C 2.870372 3.745400 3.801446 2.962767 2.233612 16 H 4.458805 5.380368 5.055847 3.732711 3.235464 17 H 2.981238 4.126317 4.476467 3.689374 2.609591 18 C 2.952964 3.351928 3.490629 3.206803 2.858395 19 H 2.405914 2.750161 3.318566 3.398667 2.892108 20 H 3.973179 4.387082 4.574780 4.300779 3.919192 21 C 3.490629 3.351928 2.952964 2.858395 3.206803 22 H 3.318566 2.750161 2.405914 2.892108 3.398667 23 H 4.574780 4.387082 3.973179 3.919192 4.300779 6 7 8 9 10 6 H 0.000000 7 H 2.725989 0.000000 8 O 2.928359 4.547468 0.000000 9 O 4.547468 2.928359 4.440289 0.000000 10 C 2.572688 3.237189 4.507993 5.158541 0.000000 11 C 2.400544 3.632792 3.402531 4.866946 1.374786 12 H 2.788238 3.817455 5.085063 6.077176 1.099636 13 H 2.475127 4.412699 3.128979 5.615059 2.159973 14 C 3.237189 2.572688 5.158541 4.507993 1.416246 15 C 3.632792 2.400544 4.866946 3.402531 2.398447 16 H 3.817455 2.788238 6.077176 5.085063 2.177465 17 H 4.412699 2.475127 5.615059 3.128979 3.405733 18 C 4.025774 3.472822 4.343445 3.480176 2.891271 19 H 4.390538 3.608894 4.172478 2.687881 3.828458 20 H 5.051090 4.399879 5.341576 4.302024 3.490324 21 C 3.472822 4.025774 3.480176 4.343445 2.491038 22 H 3.608894 4.390538 2.687881 4.172478 3.377660 23 H 4.399879 5.051090 4.302024 5.341576 2.997474 11 12 13 14 15 11 C 0.000000 12 H 2.161267 0.000000 13 H 1.102393 2.513940 0.000000 14 C 2.398447 2.177465 3.405733 0.000000 15 C 2.727289 3.387182 3.816712 1.374786 0.000000 16 H 3.387182 2.494026 4.304640 1.099636 2.161267 17 H 3.816712 4.304640 4.895712 2.159973 1.102393 18 C 2.522507 3.988773 3.506357 2.491038 1.488187 19 H 3.300775 4.922422 4.168134 3.377660 2.153932 20 H 3.259319 4.531629 4.214011 2.997474 2.113209 21 C 1.488187 3.480916 2.201800 2.891271 2.522507 22 H 2.153932 4.302278 2.478678 3.828458 3.300775 23 H 2.113209 3.860674 2.589332 3.490324 3.259319 16 17 18 19 20 16 H 0.000000 17 H 2.513940 0.000000 18 C 3.480916 2.201800 0.000000 19 H 4.302278 2.478678 1.123805 0.000000 20 H 3.860674 2.589332 1.126937 1.798313 0.000000 21 C 3.988773 3.506357 1.521048 2.179869 2.168898 22 H 4.922422 4.168134 2.179869 2.293741 2.900448 23 H 4.531629 4.214011 2.168898 2.900448 2.257740 21 22 23 21 C 0.000000 22 H 1.123805 0.000000 23 H 1.126937 1.798313 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233353 -1.430048 1.138851 2 8 0 0.285633 -2.079674 0.000000 3 6 0 -0.233353 -1.430048 -1.138851 4 6 0 -1.113431 -0.311521 -0.694640 5 6 0 -1.113431 -0.311521 0.694640 6 1 0 -1.869363 0.105178 -1.362995 7 1 0 -1.869363 0.105178 1.362995 8 8 0 0.098692 -1.886639 -2.220144 9 8 0 0.098692 -1.886639 2.220144 10 6 0 -0.676989 2.288778 -0.708123 11 6 0 0.148208 1.405955 -1.363644 12 1 0 -1.447557 2.858885 -1.247013 13 1 0 0.047907 1.233630 -2.447856 14 6 0 -0.676989 2.288778 0.708123 15 6 0 0.148208 1.405955 1.363644 16 1 0 -1.447557 2.858885 1.247013 17 1 0 0.047907 1.233630 2.447856 18 6 0 1.438477 0.974499 0.760524 19 1 0 1.730139 -0.039704 1.146870 20 1 0 2.229331 1.687842 1.128870 21 6 0 1.438477 0.974499 -0.760524 22 1 0 1.730139 -0.039704 -1.146870 23 1 0 2.229331 1.687842 -1.128870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2140284 0.8771727 0.6737668 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.1726709947 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000612 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 2 Cut=1.00D-07 Err=3.17D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.526287831278E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183425 -0.000072306 -0.000046128 2 8 0.000210564 0.000138327 0.000000000 3 6 0.000183425 -0.000072306 0.000046128 4 6 -0.010166137 -0.011384161 -0.004721787 5 6 -0.010166137 -0.011384161 0.004721787 6 1 0.000005518 -0.000017090 -0.000010499 7 1 0.000005518 -0.000017090 0.000010499 8 8 0.000089145 0.000134287 -0.000144842 9 8 0.000089145 0.000134287 0.000144842 10 6 -0.000009351 -0.000056866 0.000004619 11 6 0.009972985 0.011487822 0.004818175 12 1 0.000052436 0.000018789 0.000035307 13 1 -0.000021119 -0.000022998 -0.000012903 14 6 -0.000009351 -0.000056866 -0.000004619 15 6 0.009972985 0.011487822 -0.004818175 16 1 0.000052436 0.000018789 -0.000035307 17 1 -0.000021119 -0.000022998 0.000012903 18 6 -0.000018142 0.000010959 -0.000378216 19 1 -0.000204573 -0.000046931 0.000116970 20 1 0.000010531 -0.000120669 0.000088029 21 6 -0.000018142 0.000010959 0.000378216 22 1 -0.000204573 -0.000046931 -0.000116970 23 1 0.000010531 -0.000120669 -0.000088029 ------------------------------------------------------------------- Cartesian Forces: Max 0.011487822 RMS 0.003845730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015062669 RMS 0.001856983 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.40D-05 DEPred=-1.10D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 2.9006D+00 7.4061D-02 Trust test= 1.27D+00 RLast= 2.47D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01080 0.01218 0.01335 0.01617 0.01855 Eigenvalues --- 0.01949 0.02055 0.02110 0.02280 0.02670 Eigenvalues --- 0.02681 0.02863 0.02989 0.03561 0.04005 Eigenvalues --- 0.04195 0.04579 0.05502 0.06068 0.07218 Eigenvalues --- 0.08070 0.08111 0.09494 0.09720 0.12589 Eigenvalues --- 0.13715 0.14911 0.15076 0.15313 0.15696 Eigenvalues --- 0.15891 0.16713 0.16960 0.18602 0.20083 Eigenvalues --- 0.20662 0.20907 0.21482 0.24515 0.29472 Eigenvalues --- 0.30955 0.31256 0.32169 0.33426 0.33530 Eigenvalues --- 0.33651 0.33686 0.33711 0.34754 0.34808 Eigenvalues --- 0.36108 0.39896 0.44379 0.46427 0.47403 Eigenvalues --- 0.53129 0.54448 0.59076 0.73416 0.95337 Eigenvalues --- 1.067281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.73135985D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40140 -0.33521 -0.10539 0.01118 0.02802 Iteration 1 RMS(Cart)= 0.00233352 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001131 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66468 -0.00008 -0.00006 -0.00013 -0.00018 2.66450 R2 2.81751 -0.00028 0.00056 -0.00032 0.00024 2.81775 R3 2.30510 -0.00014 -0.00004 -0.00002 -0.00006 2.30504 R4 4.54652 0.00056 -0.00981 -0.00239 -0.01219 4.53432 R5 2.66468 -0.00008 -0.00006 -0.00013 -0.00018 2.66450 R6 2.81751 -0.00028 0.00056 -0.00032 0.00024 2.81775 R7 2.30510 -0.00014 -0.00004 -0.00002 -0.00006 2.30504 R8 4.54652 0.00056 -0.00981 -0.00239 -0.01219 4.53432 R9 2.62536 -0.00009 -0.00017 -0.00020 -0.00037 2.62499 R10 2.06298 0.00001 -0.00002 -0.00002 -0.00004 2.06294 R11 4.22092 0.01506 0.00000 0.00000 0.00000 4.22092 R12 2.06298 0.00001 -0.00002 -0.00002 -0.00004 2.06294 R13 4.22092 0.01506 0.00000 0.00000 0.00000 4.22092 R14 2.59797 0.00011 -0.00029 0.00006 -0.00023 2.59774 R15 2.07801 0.00004 -0.00002 0.00009 0.00007 2.07808 R16 2.67632 0.00016 -0.00023 0.00030 0.00007 2.67639 R17 2.08322 -0.00001 -0.00019 0.00008 -0.00011 2.08311 R18 2.81227 -0.00019 -0.00008 -0.00002 -0.00011 2.81216 R19 2.59797 0.00011 -0.00029 0.00006 -0.00023 2.59774 R20 2.07801 0.00004 -0.00002 0.00009 0.00007 2.07808 R21 2.08322 -0.00001 -0.00019 0.00008 -0.00011 2.08311 R22 2.81227 -0.00019 -0.00008 -0.00002 -0.00011 2.81216 R23 2.12368 0.00033 0.00010 0.00002 0.00011 2.12379 R24 2.12960 -0.00012 0.00030 -0.00030 -0.00001 2.12960 R25 2.87436 0.00017 -0.00034 0.00004 -0.00032 2.87404 R26 2.12368 0.00033 0.00010 0.00002 0.00011 2.12379 R27 2.12960 -0.00012 0.00030 -0.00030 -0.00001 2.12960 A1 1.89890 -0.00011 0.00012 -0.00014 -0.00002 1.89887 A2 2.03008 -0.00004 0.00080 -0.00028 0.00051 2.03059 A3 1.53934 -0.00067 -0.00112 -0.00139 -0.00251 1.53683 A4 2.35406 0.00016 -0.00092 0.00044 -0.00048 2.35359 A5 1.62001 0.00125 0.00134 0.00235 0.00370 1.62370 A6 1.56200 -0.00048 -0.00035 -0.00196 -0.00230 1.55970 A7 1.88030 0.00012 -0.00010 0.00013 0.00004 1.88034 A8 1.89890 -0.00011 0.00012 -0.00014 -0.00002 1.89887 A9 2.03008 -0.00004 0.00080 -0.00028 0.00051 2.03059 A10 1.53934 -0.00067 -0.00112 -0.00139 -0.00251 1.53683 A11 2.35406 0.00016 -0.00092 0.00044 -0.00048 2.35359 A12 1.62001 0.00125 0.00134 0.00235 0.00370 1.62370 A13 1.56200 -0.00048 -0.00035 -0.00196 -0.00230 1.55970 A14 1.87333 0.00006 -0.00008 0.00007 0.00000 1.87333 A15 2.10911 -0.00003 -0.00082 0.00037 -0.00046 2.10865 A16 2.22967 0.00005 0.00119 0.00002 0.00121 2.23088 A17 1.87333 0.00006 -0.00008 0.00007 0.00000 1.87333 A18 2.10911 -0.00003 -0.00082 0.00037 -0.00046 2.10865 A19 2.22967 0.00005 0.00119 0.00002 0.00121 2.23088 A20 2.11749 -0.00002 -0.00007 0.00022 0.00015 2.11765 A21 2.06783 0.00002 0.00029 -0.00010 0.00019 2.06802 A22 2.08296 0.00000 -0.00029 0.00009 -0.00020 2.08275 A23 2.11148 0.00005 0.00069 -0.00012 0.00058 2.11206 A24 2.10987 -0.00010 -0.00025 0.00007 -0.00018 2.10969 A25 2.01767 0.00005 0.00001 -0.00003 -0.00002 2.01766 A26 2.06783 0.00002 0.00029 -0.00010 0.00019 2.06802 A27 2.08296 0.00000 -0.00029 0.00009 -0.00020 2.08275 A28 2.11749 -0.00002 -0.00007 0.00022 0.00015 2.11765 A29 2.11148 0.00005 0.00069 -0.00012 0.00058 2.11206 A30 2.10987 -0.00010 -0.00025 0.00007 -0.00018 2.10969 A31 2.01767 0.00005 0.00001 -0.00003 -0.00002 2.01766 A32 1.92552 0.00060 -0.00029 0.00068 0.00042 1.92594 A33 1.86759 -0.00041 -0.00008 -0.00004 -0.00014 1.86746 A34 1.98807 0.00007 0.00024 -0.00002 0.00022 1.98829 A35 1.85122 -0.00004 -0.00022 0.00024 0.00002 1.85123 A36 1.92174 -0.00044 -0.00026 -0.00014 -0.00042 1.92132 A37 1.90377 0.00022 0.00058 -0.00071 -0.00011 1.90366 A38 1.88449 0.00240 0.00153 -0.00140 0.00011 1.88460 A39 1.98807 0.00007 0.00024 -0.00002 0.00022 1.98829 A40 1.92552 0.00060 -0.00029 0.00068 0.00042 1.92594 A41 1.86759 -0.00041 -0.00008 -0.00004 -0.00014 1.86746 A42 1.92174 -0.00044 -0.00026 -0.00014 -0.00042 1.92132 A43 1.90377 0.00022 0.00058 -0.00071 -0.00011 1.90366 A44 1.85122 -0.00004 -0.00022 0.00024 0.00002 1.85123 A45 1.88449 0.00240 0.00153 -0.00140 0.00011 1.88460 D1 -0.00748 0.00043 -0.00028 0.00019 -0.00009 -0.00758 D2 3.11821 0.00020 -0.00035 0.00104 0.00069 3.11890 D3 -1.61957 -0.00066 -0.00132 -0.00183 -0.00315 -1.62271 D4 0.00462 -0.00027 0.00018 -0.00012 0.00006 0.00468 D5 2.77910 -0.00008 0.00122 0.00101 0.00222 2.78132 D6 -3.11685 0.00003 0.00023 -0.00118 -0.00095 -3.11780 D7 -0.34237 0.00022 0.00127 -0.00006 0.00121 -0.34116 D8 1.55892 -0.00056 -0.00055 -0.00080 -0.00135 1.55758 D9 -1.94979 -0.00037 0.00049 0.00033 0.00082 -1.94897 D10 1.82962 0.00013 0.00015 0.00022 0.00036 1.82999 D11 -0.06822 0.00029 0.00009 0.00046 0.00055 -0.06766 D12 -2.42291 0.00012 0.00098 0.00005 0.00104 -2.42187 D13 0.00748 -0.00043 0.00028 -0.00019 0.00009 0.00758 D14 -3.11821 -0.00020 0.00035 -0.00104 -0.00069 -3.11890 D15 1.61957 0.00066 0.00132 0.00183 0.00315 1.62271 D16 -0.00462 0.00027 -0.00018 0.00012 -0.00006 -0.00468 D17 -2.77910 0.00008 -0.00122 -0.00101 -0.00222 -2.78132 D18 3.11685 -0.00003 -0.00023 0.00118 0.00095 3.11780 D19 0.34237 -0.00022 -0.00127 0.00006 -0.00121 0.34116 D20 -1.55892 0.00056 0.00055 0.00080 0.00135 -1.55758 D21 1.94979 0.00037 -0.00049 -0.00033 -0.00082 1.94897 D22 -1.82962 -0.00013 -0.00015 -0.00022 -0.00036 -1.82999 D23 0.06822 -0.00029 -0.00009 -0.00046 -0.00055 0.06766 D24 2.42291 -0.00012 -0.00098 -0.00005 -0.00104 2.42187 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.74124 -0.00019 -0.00054 -0.00132 -0.00187 -2.74311 D27 2.74124 0.00019 0.00054 0.00132 0.00187 2.74311 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01752 -0.00004 -0.00053 -0.00115 -0.00169 -0.01921 D30 2.79538 -0.00003 0.00111 -0.00141 -0.00029 2.79508 D31 2.93816 -0.00001 -0.00099 0.00016 -0.00084 2.93733 D32 -0.53213 -0.00001 0.00066 -0.00010 0.00055 -0.53157 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.95944 -0.00002 0.00042 -0.00130 -0.00087 -2.96031 D35 2.95944 0.00002 -0.00042 0.00130 0.00087 2.96031 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.50961 0.00002 -0.00066 0.00012 -0.00053 0.50908 D38 2.68110 -0.00004 -0.00103 0.00045 -0.00059 2.68051 D39 -1.59574 -0.00001 -0.00148 0.00105 -0.00043 -1.59618 D40 -2.94392 0.00003 0.00104 -0.00014 0.00090 -2.94302 D41 -0.77243 -0.00003 0.00067 0.00019 0.00084 -0.77159 D42 1.23392 0.00000 0.00021 0.00079 0.00100 1.23491 D43 -2.93816 0.00001 0.00099 -0.00016 0.00084 -2.93733 D44 0.53213 0.00001 -0.00066 0.00010 -0.00055 0.53157 D45 0.01752 0.00004 0.00053 0.00115 0.00169 0.01921 D46 -2.79538 0.00003 -0.00111 0.00141 0.00029 -2.79508 D47 -2.68110 0.00004 0.00103 -0.00045 0.00059 -2.68051 D48 1.59574 0.00001 0.00148 -0.00105 0.00043 1.59618 D49 -0.50961 -0.00002 0.00066 -0.00012 0.00053 -0.50908 D50 0.77243 0.00003 -0.00067 -0.00019 -0.00084 0.77159 D51 -1.23392 0.00000 -0.00021 -0.00079 -0.00100 -1.23491 D52 2.94392 -0.00003 -0.00104 0.00014 -0.00090 2.94302 D53 0.76110 0.00084 0.00027 -0.00032 -0.00004 0.76107 D54 2.77776 0.00064 -0.00010 0.00009 0.00002 2.77778 D55 -1.44799 0.00064 0.00032 -0.00069 -0.00032 -1.44831 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.17352 -0.00050 0.00038 -0.00077 -0.00039 -2.17391 D58 2.08498 -0.00033 0.00046 -0.00057 -0.00011 2.08487 D59 2.17352 0.00050 -0.00038 0.00077 0.00039 2.17391 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02469 0.00017 0.00009 0.00021 0.00028 -2.02441 D62 -2.08498 0.00033 -0.00046 0.00057 0.00011 -2.08487 D63 2.02469 -0.00017 -0.00009 -0.00021 -0.00028 2.02441 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.76110 -0.00084 -0.00027 0.00032 0.00004 -0.76107 D66 1.44799 -0.00064 -0.00032 0.00069 0.00032 1.44831 D67 -2.77776 -0.00064 0.00010 -0.00009 -0.00002 -2.77778 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009019 0.001800 NO RMS Displacement 0.002333 0.001200 NO Predicted change in Energy=-5.018210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410851 -0.593605 -1.138793 2 8 0 -2.155317 -0.223472 0.000000 3 6 0 -1.410851 -0.593605 1.138793 4 6 0 -0.131589 -1.217686 0.694542 5 6 0 -0.131589 -1.217686 -0.694542 6 1 0 0.436016 -1.866889 1.363930 7 1 0 0.436016 -1.866889 -1.363930 8 8 0 -1.926426 -0.364972 2.220345 9 8 0 -1.926426 -0.364972 -2.220345 10 6 0 2.314230 -0.232723 0.708141 11 6 0 1.274838 0.383262 1.363835 12 1 0 3.037326 -0.862168 1.246853 13 1 0 1.127320 0.247913 2.447838 14 6 0 2.314230 -0.232723 -0.708141 15 6 0 1.274838 0.383262 -1.363835 16 1 0 3.037326 -0.862168 -1.246853 17 1 0 1.127320 0.247913 -2.447838 18 6 0 0.575703 1.550162 -0.760438 19 1 0 -0.477708 1.616961 -1.146357 20 1 0 1.102085 2.476071 -1.128666 21 6 0 0.575703 1.550162 0.760438 22 1 0 -0.477708 1.616961 1.146357 23 1 0 1.102085 2.476071 1.128666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409992 0.000000 3 C 2.277586 1.409992 0.000000 4 C 2.321014 2.359306 1.491090 0.000000 5 C 1.491090 2.359306 2.321014 1.389084 0.000000 6 H 3.360922 3.357995 2.254520 1.091659 2.231803 7 H 2.254520 3.357995 3.360922 2.231803 1.091659 8 O 3.406156 2.236592 1.219773 2.505322 3.527766 9 O 1.219773 2.236592 3.406156 3.527766 2.505322 10 C 4.173444 4.525307 3.767218 2.636734 2.986587 11 C 3.798729 3.740873 2.866677 2.233612 2.962767 12 H 5.054673 5.378301 4.457587 3.236273 3.733287 13 H 4.473744 4.121871 2.977258 2.609000 3.688819 14 C 3.767218 4.525307 4.173444 2.986587 2.636734 15 C 2.866677 3.740873 3.798729 2.962767 2.233612 16 H 4.457587 5.378301 5.054673 3.733287 3.236273 17 H 2.977258 4.121871 4.473744 3.688819 2.609000 18 C 2.947080 3.344026 3.485572 3.205965 2.857549 19 H 2.399461 2.741478 3.313498 3.397636 2.891221 20 H 3.967097 4.378594 4.569369 4.299986 3.918451 21 C 3.485572 3.344026 2.947080 2.857549 3.205965 22 H 3.313498 2.741478 2.399461 2.891221 3.397636 23 H 4.569369 4.378594 3.967097 3.918451 4.299986 6 7 8 9 10 6 H 0.000000 7 H 2.727860 0.000000 8 O 2.927514 4.547958 0.000000 9 O 4.547958 2.927514 4.440690 0.000000 10 C 2.574538 3.239084 4.504156 5.155258 0.000000 11 C 2.401416 3.634213 3.397286 4.863568 1.374667 12 H 2.791054 3.820009 5.082689 6.075155 1.099673 13 H 2.474903 4.413600 3.122939 5.611856 2.160165 14 C 3.239084 2.574538 5.155258 4.504156 1.416282 15 C 3.634213 2.401416 4.863568 3.397286 2.398512 16 H 3.820009 2.791054 6.075155 5.082689 2.177400 17 H 4.413600 2.474903 5.611856 3.122939 3.405873 18 C 4.026002 3.472744 4.337448 3.472710 2.891000 19 H 4.390176 3.608246 4.166716 2.679607 3.828239 20 H 5.051533 4.400034 5.334724 4.293619 3.490089 21 C 3.472744 4.026002 3.472710 4.337448 2.490761 22 H 3.608246 4.390176 2.679607 4.166716 3.377614 23 H 4.400034 5.051533 4.293619 5.334724 2.997283 11 12 13 14 15 11 C 0.000000 12 H 2.161283 0.000000 13 H 1.102335 2.514512 0.000000 14 C 2.398512 2.177400 3.405873 0.000000 15 C 2.727671 3.387205 3.816928 1.374667 0.000000 16 H 3.387205 2.493707 4.304782 1.099673 2.161283 17 H 3.816928 4.304782 4.895677 2.160165 1.102335 18 C 2.522496 3.988501 3.506162 2.490761 1.488131 19 H 3.300681 4.922296 4.167571 3.377614 2.154234 20 H 3.259181 4.531235 4.213871 2.997283 2.113055 21 C 1.488131 3.480736 2.201693 2.891000 2.522496 22 H 2.154234 4.302516 2.478761 3.828239 3.300681 23 H 2.113055 3.860436 2.589506 3.490089 3.259181 16 17 18 19 20 16 H 0.000000 17 H 2.514512 0.000000 18 C 3.480736 2.201693 0.000000 19 H 4.302516 2.478761 1.123863 0.000000 20 H 3.860436 2.589506 1.126933 1.798368 0.000000 21 C 3.988501 3.506162 1.520877 2.179451 2.168664 22 H 4.922296 4.167571 2.179451 2.292715 2.899922 23 H 4.531235 4.213871 2.168664 2.899922 2.257332 21 22 23 21 C 0.000000 22 H 1.123863 0.000000 23 H 1.126933 1.798368 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234459 -1.427929 1.138793 2 8 0 0.285469 -2.076700 0.000000 3 6 0 -0.234459 -1.427929 -1.138793 4 6 0 -1.116214 -0.310568 -0.694542 5 6 0 -1.116214 -0.310568 0.694542 6 1 0 -1.871238 0.106061 -1.363930 7 1 0 -1.871238 0.106061 1.363930 8 8 0 0.098547 -1.883120 -2.220345 9 8 0 0.098547 -1.883120 2.220345 10 6 0 -0.673679 2.288729 -0.708141 11 6 0 0.149174 1.404034 -1.363835 12 1 0 -1.442450 2.861495 -1.246853 13 1 0 0.048278 1.231116 -2.447838 14 6 0 -0.673679 2.288729 0.708141 15 6 0 0.149174 1.404034 1.363835 16 1 0 -1.442450 2.861495 1.246853 17 1 0 0.048278 1.231116 2.447838 18 6 0 1.438023 0.968930 0.760438 19 1 0 1.727222 -0.046205 1.146357 20 1 0 2.230876 1.680106 1.128666 21 6 0 1.438023 0.968930 -0.760438 22 1 0 1.727222 -0.046205 -1.146357 23 1 0 2.230876 1.680106 -1.128666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2139183 0.8790053 0.6748223 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.3112832252 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000553 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 1 Cut=1.00D-07 Err=2.92D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.526353247824E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311417 -0.000231713 -0.000030948 2 8 0.000028016 0.000154198 0.000000000 3 6 0.000311417 -0.000231713 0.000030948 4 6 -0.010270631 -0.011361052 -0.004622618 5 6 -0.010270631 -0.011361052 0.004622618 6 1 0.000048963 -0.000043348 -0.000081741 7 1 0.000048963 -0.000043348 0.000081741 8 8 -0.000030594 0.000129526 -0.000102585 9 8 -0.000030594 0.000129526 0.000102585 10 6 0.000111144 -0.000071974 0.000059325 11 6 0.009914888 0.011467934 0.004782374 12 1 0.000011200 0.000005731 0.000033237 13 1 0.000027953 -0.000011789 0.000027974 14 6 0.000111144 -0.000071974 -0.000059325 15 6 0.009914888 0.011467934 -0.004782374 16 1 0.000011200 0.000005731 -0.000033237 17 1 0.000027953 -0.000011789 -0.000027974 18 6 -0.000003781 0.000127858 -0.000471204 19 1 -0.000143154 0.000017361 0.000071388 20 1 0.000008588 -0.000105633 0.000067893 21 6 -0.000003781 0.000127858 0.000471204 22 1 -0.000143154 0.000017361 -0.000071388 23 1 0.000008588 -0.000105633 -0.000067893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011467934 RMS 0.003841515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015125121 RMS 0.001864343 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -6.54D-06 DEPred=-5.02D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 2.9006D+00 6.1615D-02 Trust test= 1.30D+00 RLast= 2.05D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01085 0.01217 0.01337 0.01529 0.01855 Eigenvalues --- 0.01948 0.02050 0.02107 0.02246 0.02635 Eigenvalues --- 0.02671 0.02862 0.02974 0.03480 0.04005 Eigenvalues --- 0.04008 0.04195 0.05529 0.05794 0.07221 Eigenvalues --- 0.08016 0.08111 0.09495 0.09720 0.12005 Eigenvalues --- 0.13734 0.15082 0.15088 0.15519 0.15699 Eigenvalues --- 0.15876 0.16960 0.17100 0.18606 0.20091 Eigenvalues --- 0.20907 0.20981 0.21466 0.25030 0.29466 Eigenvalues --- 0.30955 0.31190 0.31941 0.33423 0.33519 Eigenvalues --- 0.33651 0.33711 0.33731 0.34754 0.34803 Eigenvalues --- 0.36488 0.39891 0.44578 0.46436 0.47130 Eigenvalues --- 0.53375 0.54449 0.59554 0.73979 0.95337 Eigenvalues --- 1.063831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.65483573D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75417 -0.88942 0.04263 0.09751 -0.00489 Iteration 1 RMS(Cart)= 0.00177887 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.17D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66450 0.00001 -0.00017 0.00036 0.00020 2.66470 R2 2.81775 -0.00033 -0.00014 -0.00021 -0.00034 2.81741 R3 2.30504 -0.00005 -0.00007 0.00009 0.00003 2.30506 R4 4.53432 0.00070 -0.00698 0.00108 -0.00590 4.52843 R5 2.66450 0.00001 -0.00017 0.00036 0.00020 2.66470 R6 2.81775 -0.00033 -0.00014 -0.00021 -0.00034 2.81741 R7 2.30504 -0.00005 -0.00007 0.00009 0.00003 2.30506 R8 4.53432 0.00070 -0.00698 0.00108 -0.00590 4.52843 R9 2.62499 -0.00006 -0.00007 0.00009 0.00002 2.62501 R10 2.06294 0.00000 0.00002 -0.00004 -0.00002 2.06292 R11 4.22092 0.01513 0.00000 0.00000 0.00000 4.22092 R12 2.06294 0.00000 0.00002 -0.00004 -0.00002 2.06292 R13 4.22092 0.01513 0.00000 0.00000 0.00000 4.22092 R14 2.59774 0.00017 -0.00001 0.00012 0.00010 2.59785 R15 2.07808 0.00002 0.00007 -0.00008 -0.00001 2.07807 R16 2.67639 0.00020 0.00012 -0.00013 -0.00001 2.67638 R17 2.08311 0.00003 0.00000 0.00003 0.00004 2.08315 R18 2.81216 -0.00011 0.00001 -0.00003 -0.00002 2.81214 R19 2.59774 0.00017 -0.00001 0.00012 0.00010 2.59785 R20 2.07808 0.00002 0.00007 -0.00008 -0.00001 2.07807 R21 2.08311 0.00003 0.00000 0.00003 0.00004 2.08315 R22 2.81216 -0.00011 0.00001 -0.00003 -0.00002 2.81214 R23 2.12379 0.00039 0.00016 0.00003 0.00018 2.12398 R24 2.12960 -0.00010 -0.00030 0.00011 -0.00019 2.12941 R25 2.87404 0.00032 0.00024 0.00096 0.00120 2.87524 R26 2.12379 0.00039 0.00016 0.00003 0.00018 2.12398 R27 2.12960 -0.00010 -0.00030 0.00011 -0.00019 2.12941 A1 1.89887 -0.00011 -0.00011 0.00002 -0.00009 1.89878 A2 2.03059 -0.00010 -0.00009 -0.00033 -0.00043 2.03016 A3 1.53683 -0.00061 -0.00173 -0.00081 -0.00255 1.53428 A4 2.35359 0.00021 0.00022 0.00032 0.00054 2.35413 A5 1.62370 0.00115 0.00187 0.00154 0.00341 1.62711 A6 1.55970 -0.00042 -0.00118 -0.00145 -0.00263 1.55707 A7 1.88034 0.00008 0.00017 -0.00018 -0.00001 1.88034 A8 1.89887 -0.00011 -0.00011 0.00002 -0.00009 1.89878 A9 2.03059 -0.00010 -0.00009 -0.00033 -0.00043 2.03016 A10 1.53683 -0.00061 -0.00173 -0.00081 -0.00255 1.53428 A11 2.35359 0.00021 0.00022 0.00032 0.00054 2.35413 A12 1.62370 0.00115 0.00187 0.00154 0.00341 1.62711 A13 1.55970 -0.00042 -0.00118 -0.00145 -0.00263 1.55707 A14 1.87333 0.00007 0.00003 0.00006 0.00009 1.87342 A15 2.10865 0.00005 0.00003 0.00061 0.00064 2.10930 A16 2.23088 -0.00005 0.00025 -0.00051 -0.00025 2.23063 A17 1.87333 0.00007 0.00003 0.00006 0.00009 1.87342 A18 2.10865 0.00005 0.00003 0.00061 0.00064 2.10930 A19 2.23088 -0.00005 0.00025 -0.00051 -0.00025 2.23063 A20 2.11765 -0.00003 0.00013 -0.00020 -0.00007 2.11758 A21 2.06802 0.00000 0.00002 -0.00003 -0.00001 2.06801 A22 2.08275 0.00002 -0.00002 0.00006 0.00004 2.08279 A23 2.11206 0.00000 0.00002 -0.00011 -0.00009 2.11197 A24 2.10969 -0.00004 0.00007 -0.00010 -0.00003 2.10966 A25 2.01766 0.00004 0.00000 0.00010 0.00010 2.01776 A26 2.06802 0.00000 0.00002 -0.00003 -0.00001 2.06801 A27 2.08275 0.00002 -0.00002 0.00006 0.00004 2.08279 A28 2.11765 -0.00003 0.00013 -0.00020 -0.00007 2.11758 A29 2.11206 0.00000 0.00002 -0.00011 -0.00009 2.11197 A30 2.10969 -0.00004 0.00007 -0.00010 -0.00003 2.10966 A31 2.01766 0.00004 0.00000 0.00010 0.00010 2.01776 A32 1.92594 0.00061 0.00043 0.00032 0.00076 1.92670 A33 1.86746 -0.00040 0.00010 -0.00036 -0.00026 1.86720 A34 1.98829 0.00003 -0.00001 -0.00021 -0.00022 1.98807 A35 1.85123 -0.00005 0.00069 -0.00012 0.00057 1.85180 A36 1.92132 -0.00043 -0.00102 0.00038 -0.00065 1.92067 A37 1.90366 0.00024 -0.00010 -0.00004 -0.00014 1.90352 A38 1.88460 0.00245 0.00054 -0.00157 -0.00103 1.88356 A39 1.98829 0.00003 -0.00001 -0.00021 -0.00022 1.98807 A40 1.92594 0.00061 0.00043 0.00032 0.00076 1.92670 A41 1.86746 -0.00040 0.00010 -0.00036 -0.00026 1.86720 A42 1.92132 -0.00043 -0.00102 0.00038 -0.00065 1.92067 A43 1.90366 0.00024 -0.00010 -0.00004 -0.00014 1.90352 A44 1.85123 -0.00005 0.00069 -0.00012 0.00057 1.85180 A45 1.88460 0.00245 0.00054 -0.00157 -0.00103 1.88356 D1 -0.00758 0.00041 -0.00031 -0.00016 -0.00047 -0.00804 D2 3.11890 0.00017 0.00047 0.00049 0.00097 3.11987 D3 -1.62271 -0.00060 -0.00170 -0.00151 -0.00321 -1.62592 D4 0.00468 -0.00025 0.00019 0.00010 0.00029 0.00497 D5 2.78132 -0.00010 0.00103 0.00038 0.00141 2.78273 D6 -3.11780 0.00006 -0.00079 -0.00072 -0.00151 -3.11931 D7 -0.34116 0.00021 0.00004 -0.00044 -0.00039 -0.34156 D8 1.55758 -0.00051 -0.00101 -0.00024 -0.00125 1.55633 D9 -1.94897 -0.00036 -0.00018 0.00004 -0.00013 -1.94910 D10 1.82999 0.00013 0.00101 -0.00025 0.00075 1.83074 D11 -0.06766 0.00029 0.00123 -0.00021 0.00102 -0.06664 D12 -2.42187 0.00006 0.00102 -0.00049 0.00053 -2.42135 D13 0.00758 -0.00041 0.00031 0.00016 0.00047 0.00804 D14 -3.11890 -0.00017 -0.00047 -0.00049 -0.00097 -3.11987 D15 1.62271 0.00060 0.00170 0.00151 0.00321 1.62592 D16 -0.00468 0.00025 -0.00019 -0.00010 -0.00029 -0.00497 D17 -2.78132 0.00010 -0.00103 -0.00038 -0.00141 -2.78273 D18 3.11780 -0.00006 0.00079 0.00072 0.00151 3.11931 D19 0.34116 -0.00021 -0.00004 0.00044 0.00039 0.34156 D20 -1.55758 0.00051 0.00101 0.00024 0.00125 -1.55633 D21 1.94897 0.00036 0.00018 -0.00004 0.00013 1.94910 D22 -1.82999 -0.00013 -0.00101 0.00025 -0.00075 -1.83074 D23 0.06766 -0.00029 -0.00123 0.00021 -0.00102 0.06664 D24 2.42187 -0.00006 -0.00102 0.00049 -0.00053 2.42135 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.74311 -0.00020 -0.00085 -0.00063 -0.00147 -2.74459 D27 2.74311 0.00020 0.00085 0.00063 0.00147 2.74459 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01921 -0.00001 -0.00097 0.00065 -0.00032 -0.01952 D30 2.79508 -0.00002 -0.00064 0.00027 -0.00038 2.79470 D31 2.93733 -0.00002 -0.00016 -0.00039 -0.00056 2.93677 D32 -0.53157 -0.00002 0.00016 -0.00078 -0.00062 -0.53219 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96031 0.00001 -0.00081 0.00105 0.00025 -2.96007 D35 2.96031 -0.00001 0.00081 -0.00105 -0.00025 2.96007 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.50908 0.00003 -0.00016 0.00070 0.00053 0.50961 D38 2.68051 -0.00005 -0.00119 0.00130 0.00011 2.68062 D39 -1.59618 -0.00001 -0.00010 0.00113 0.00103 -1.59515 D40 -2.94302 0.00002 0.00015 0.00029 0.00044 -2.94258 D41 -0.77159 -0.00006 -0.00087 0.00089 0.00002 -0.77157 D42 1.23491 -0.00002 0.00022 0.00072 0.00094 1.23585 D43 -2.93733 0.00002 0.00016 0.00039 0.00056 -2.93677 D44 0.53157 0.00002 -0.00016 0.00078 0.00062 0.53219 D45 0.01921 0.00001 0.00097 -0.00065 0.00032 0.01952 D46 -2.79508 0.00002 0.00064 -0.00027 0.00038 -2.79470 D47 -2.68051 0.00005 0.00119 -0.00130 -0.00011 -2.68062 D48 1.59618 0.00001 0.00010 -0.00113 -0.00103 1.59515 D49 -0.50908 -0.00003 0.00016 -0.00070 -0.00053 -0.50961 D50 0.77159 0.00006 0.00087 -0.00089 -0.00002 0.77157 D51 -1.23491 0.00002 -0.00022 -0.00072 -0.00094 -1.23585 D52 2.94302 -0.00002 -0.00015 -0.00029 -0.00044 2.94258 D53 0.76107 0.00084 -0.00106 0.00001 -0.00105 0.76001 D54 2.77778 0.00064 -0.00035 -0.00032 -0.00067 2.77711 D55 -1.44831 0.00068 -0.00062 -0.00023 -0.00085 -1.44916 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.17391 -0.00048 0.00024 -0.00057 -0.00033 -2.17424 D58 2.08487 -0.00032 0.00004 -0.00062 -0.00058 2.08429 D59 2.17391 0.00048 -0.00024 0.00057 0.00033 2.17424 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02441 0.00016 -0.00019 -0.00005 -0.00024 -2.02465 D62 -2.08487 0.00032 -0.00004 0.00062 0.00058 -2.08429 D63 2.02441 -0.00016 0.00019 0.00005 0.00024 2.02465 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.76107 -0.00084 0.00106 -0.00001 0.00105 -0.76001 D66 1.44831 -0.00068 0.00062 0.00023 0.00085 1.44916 D67 -2.77778 -0.00064 0.00035 0.00032 0.00067 -2.77711 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007053 0.001800 NO RMS Displacement 0.001778 0.001200 NO Predicted change in Energy=-2.231698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408662 -0.592487 -1.138874 2 8 0 -2.152135 -0.220218 0.000000 3 6 0 -1.408662 -0.592487 1.138874 4 6 0 -0.131072 -1.219498 0.694548 5 6 0 -0.131072 -1.219498 -0.694548 6 1 0 0.436059 -1.869328 1.363711 7 1 0 0.436059 -1.869328 -1.363711 8 8 0 -1.923548 -0.361239 2.220214 9 8 0 -1.923548 -0.361239 -2.220214 10 6 0 2.313791 -0.232325 0.708140 11 6 0 1.273821 0.382792 1.363849 12 1 0 3.037253 -0.861307 1.246888 13 1 0 1.126182 0.246843 2.447781 14 6 0 2.313791 -0.232325 -0.708140 15 6 0 1.273821 0.382792 -1.363849 16 1 0 3.037253 -0.861307 -1.246888 17 1 0 1.126182 0.246843 -2.447781 18 6 0 0.574232 1.549562 -0.760755 19 1 0 -0.479519 1.616379 -1.146025 20 1 0 1.100814 2.475308 -1.128799 21 6 0 0.574232 1.549562 0.760755 22 1 0 -0.479519 1.616379 1.146025 23 1 0 1.100814 2.475308 1.128799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410096 0.000000 3 C 2.277749 1.410096 0.000000 4 C 2.320952 2.359163 1.490907 0.000000 5 C 1.490907 2.359163 2.320952 1.389096 0.000000 6 H 3.360989 3.358276 2.254744 1.091648 2.231669 7 H 2.254744 3.358276 3.360989 2.231669 1.091648 8 O 3.406179 2.236401 1.219786 2.505441 3.527806 9 O 1.219786 2.236401 3.406179 3.527806 2.505441 10 C 4.171071 4.521737 3.764559 2.636675 2.986537 11 C 3.796117 3.736426 2.863127 2.233612 2.962779 12 H 5.052750 5.375450 4.455343 3.235995 3.733063 13 H 4.471465 4.117904 2.973742 2.608576 3.688506 14 C 3.764559 4.521737 4.171071 2.986537 2.636675 15 C 2.863127 3.736426 3.796117 2.962779 2.233612 16 H 4.455343 5.375450 5.052750 3.733063 3.235995 17 H 2.973742 4.117904 4.471465 3.688506 2.608576 18 C 2.943333 3.338254 3.482647 3.206720 2.858239 19 H 2.396340 2.735709 3.311066 3.398724 2.892654 20 H 3.963450 4.372839 4.566309 4.300434 3.918892 21 C 3.482647 3.338254 2.943333 2.858239 3.206720 22 H 3.311066 2.735709 2.396340 2.892654 3.398724 23 H 4.566309 4.372839 3.963450 3.918892 4.300434 6 7 8 9 10 6 H 0.000000 7 H 2.727421 0.000000 8 O 2.928425 4.548251 0.000000 9 O 4.548251 2.928425 4.440428 0.000000 10 C 2.575933 3.240096 4.500892 5.152370 0.000000 11 C 2.402892 3.635033 3.392656 4.860273 1.374722 12 H 2.792125 3.820672 5.080056 6.072924 1.099666 13 H 2.475815 4.413832 3.118077 5.608992 2.160178 14 C 3.240096 2.575933 5.152370 4.500892 1.416279 15 C 3.635033 2.402892 4.860273 3.392656 2.398550 16 H 3.820672 2.792125 6.072924 5.080056 2.177418 17 H 4.413832 2.475815 5.608992 3.118077 3.405855 18 C 4.027561 3.474400 4.333155 3.466999 2.891166 19 H 4.391721 3.610516 4.162662 2.673962 3.828605 20 H 5.052758 4.401471 5.329977 4.287651 3.489547 21 C 3.474400 4.027561 3.466999 4.333155 2.490774 22 H 3.610516 4.391721 2.673962 4.162662 3.378170 23 H 4.401471 5.052758 4.287651 5.329977 2.996589 11 12 13 14 15 11 C 0.000000 12 H 2.161285 0.000000 13 H 1.102355 2.514425 0.000000 14 C 2.398550 2.177418 3.405855 0.000000 15 C 2.727697 3.387244 3.816909 1.374722 0.000000 16 H 3.387244 2.493776 4.304738 1.099666 2.161285 17 H 3.816909 4.304738 4.895561 2.160178 1.102355 18 C 2.522839 3.988658 3.506626 2.490774 1.488120 19 H 3.300819 4.922667 4.167654 3.378170 2.154852 20 H 3.259118 4.530639 4.214098 2.996589 2.112772 21 C 1.488120 3.480673 2.201768 2.891166 2.522839 22 H 2.154852 4.303114 2.479611 3.828605 3.300819 23 H 2.112772 3.859630 2.589674 3.489547 3.259118 16 17 18 19 20 16 H 0.000000 17 H 2.514425 0.000000 18 C 3.480673 2.201768 0.000000 19 H 4.303114 2.479611 1.123961 0.000000 20 H 3.859630 2.589674 1.126833 1.798752 0.000000 21 C 3.988658 3.506626 1.521509 2.179602 2.169034 22 H 4.922667 4.167654 2.179602 2.292050 2.900006 23 H 4.530639 4.214098 2.169034 2.900006 2.257598 21 22 23 21 C 0.000000 22 H 1.123961 0.000000 23 H 1.126833 1.798752 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235727 -1.426089 1.138874 2 8 0 0.285444 -2.073945 0.000000 3 6 0 -0.235727 -1.426089 -1.138874 4 6 0 -1.118900 -0.310122 -0.694548 5 6 0 -1.118900 -0.310122 0.694548 6 1 0 -1.874028 0.106649 -1.363711 7 1 0 -1.874028 0.106649 1.363711 8 8 0 0.099243 -1.880378 -2.220214 9 8 0 0.099243 -1.880378 2.220214 10 6 0 -0.671464 2.288276 -0.708140 11 6 0 0.149800 1.402029 -1.363849 12 1 0 -1.439299 2.862248 -1.246888 13 1 0 0.048174 1.228964 -2.447781 14 6 0 -0.671464 2.288276 0.708140 15 6 0 0.149800 1.402029 1.363849 16 1 0 -1.439299 2.862248 1.246888 17 1 0 0.048174 1.228964 2.447781 18 6 0 1.438191 0.965194 0.760755 19 1 0 1.726489 -0.050552 1.146025 20 1 0 2.231537 1.675756 1.128799 21 6 0 1.438191 0.965194 -0.760755 22 1 0 1.726489 -0.050552 -1.146025 23 1 0 2.231537 1.675756 -1.128799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2136079 0.8804158 0.6757570 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.4084137690 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000332 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 1 Cut=1.00D-07 Err=2.68D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.526387972506E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162009 -0.000131650 0.000016329 2 8 0.000048407 0.000038659 0.000000000 3 6 0.000162009 -0.000131650 -0.000016329 4 6 -0.010187099 -0.011354718 -0.004606982 5 6 -0.010187099 -0.011354718 0.004606982 6 1 0.000047725 -0.000024675 -0.000069466 7 1 0.000047725 -0.000024675 0.000069466 8 8 -0.000023518 0.000044956 -0.000062591 9 8 -0.000023518 0.000044956 0.000062591 10 6 0.000065167 -0.000063221 0.000053353 11 6 0.009906730 0.011428267 0.004776651 12 1 0.000016774 0.000004640 0.000031355 13 1 0.000027501 0.000004226 0.000020361 14 6 0.000065167 -0.000063221 -0.000053353 15 6 0.009906730 0.011428267 -0.004776651 16 1 0.000016774 0.000004640 -0.000031355 17 1 0.000027501 0.000004226 -0.000020361 18 6 -0.000006239 0.000091269 -0.000040782 19 1 -0.000019979 0.000038892 0.000043054 20 1 -0.000013274 -0.000057316 0.000058030 21 6 -0.000006239 0.000091269 0.000040782 22 1 -0.000019979 0.000038892 -0.000043054 23 1 -0.000013274 -0.000057316 -0.000058030 ------------------------------------------------------------------- Cartesian Forces: Max 0.011428267 RMS 0.003828157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015081747 RMS 0.001858286 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -3.47D-06 DEPred=-2.23D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 2.9006D+00 4.0726D-02 Trust test= 1.56D+00 RLast= 1.36D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01211 0.01217 0.01338 0.01549 0.01855 Eigenvalues --- 0.01948 0.02012 0.02105 0.02113 0.02637 Eigenvalues --- 0.02672 0.02862 0.02883 0.03192 0.03739 Eigenvalues --- 0.04004 0.04198 0.05422 0.05671 0.07223 Eigenvalues --- 0.08084 0.08110 0.09494 0.09716 0.10673 Eigenvalues --- 0.13746 0.14691 0.15082 0.15175 0.15698 Eigenvalues --- 0.15861 0.16091 0.16958 0.18611 0.20093 Eigenvalues --- 0.20736 0.20907 0.21469 0.25540 0.29463 Eigenvalues --- 0.30955 0.31175 0.31669 0.33422 0.33547 Eigenvalues --- 0.33651 0.33688 0.33711 0.34754 0.34797 Eigenvalues --- 0.36537 0.39888 0.44620 0.46430 0.46564 Eigenvalues --- 0.53443 0.54447 0.59497 0.70750 0.95337 Eigenvalues --- 1.061241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.56171752D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39226 -0.25761 -0.38485 0.25473 -0.00452 Iteration 1 RMS(Cart)= 0.00082939 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.13D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 -0.00002 0.00012 -0.00010 0.00002 2.66471 R2 2.81741 -0.00030 -0.00030 -0.00022 -0.00052 2.81688 R3 2.30506 -0.00004 0.00005 -0.00007 -0.00002 2.30504 R4 4.52843 0.00077 -0.00060 0.00135 0.00076 4.52918 R5 2.66470 -0.00002 0.00012 -0.00010 0.00002 2.66471 R6 2.81741 -0.00030 -0.00030 -0.00022 -0.00052 2.81688 R7 2.30506 -0.00004 0.00005 -0.00007 -0.00002 2.30504 R8 4.52843 0.00077 -0.00060 0.00135 0.00076 4.52918 R9 2.62501 -0.00006 -0.00012 0.00043 0.00031 2.62532 R10 2.06292 0.00000 -0.00003 0.00003 0.00000 2.06292 R11 4.22092 0.01508 0.00000 0.00000 0.00000 4.22092 R12 2.06292 0.00000 -0.00003 0.00003 0.00000 2.06292 R13 4.22092 0.01508 0.00000 0.00000 0.00000 4.22092 R14 2.59785 0.00012 0.00016 0.00007 0.00022 2.59807 R15 2.07807 0.00002 0.00002 0.00001 0.00003 2.07810 R16 2.67638 0.00016 0.00011 0.00002 0.00013 2.67651 R17 2.08315 0.00002 0.00008 -0.00002 0.00005 2.08320 R18 2.81214 -0.00010 0.00001 0.00002 0.00003 2.81217 R19 2.59785 0.00012 0.00016 0.00007 0.00022 2.59807 R20 2.07807 0.00002 0.00002 0.00001 0.00003 2.07810 R21 2.08315 0.00002 0.00008 -0.00002 0.00005 2.08320 R22 2.81214 -0.00010 0.00001 0.00002 0.00003 2.81217 R23 2.12398 0.00037 0.00003 -0.00008 -0.00006 2.12392 R24 2.12941 -0.00007 -0.00028 0.00005 -0.00023 2.12917 R25 2.87524 -0.00002 0.00052 -0.00063 -0.00011 2.87513 R26 2.12398 0.00037 0.00003 -0.00008 -0.00006 2.12392 R27 2.12941 -0.00007 -0.00028 0.00005 -0.00023 2.12917 A1 1.89878 -0.00010 -0.00006 -0.00005 -0.00012 1.89867 A2 2.03016 -0.00006 -0.00044 0.00001 -0.00043 2.02973 A3 1.53428 -0.00058 -0.00094 -0.00024 -0.00118 1.53310 A4 2.35413 0.00016 0.00051 0.00005 0.00056 2.35469 A5 1.62711 0.00105 0.00107 0.00043 0.00151 1.62862 A6 1.55707 -0.00034 -0.00089 -0.00044 -0.00133 1.55574 A7 1.88034 0.00008 -0.00003 0.00017 0.00014 1.88048 A8 1.89878 -0.00010 -0.00006 -0.00005 -0.00012 1.89867 A9 2.03016 -0.00006 -0.00044 0.00001 -0.00043 2.02973 A10 1.53428 -0.00058 -0.00094 -0.00024 -0.00118 1.53310 A11 2.35413 0.00016 0.00051 0.00005 0.00056 2.35469 A12 1.62711 0.00105 0.00107 0.00043 0.00151 1.62862 A13 1.55707 -0.00034 -0.00089 -0.00044 -0.00133 1.55574 A14 1.87342 0.00006 0.00008 -0.00003 0.00005 1.87347 A15 2.10930 0.00004 0.00051 0.00044 0.00095 2.11025 A16 2.23063 -0.00004 -0.00057 -0.00018 -0.00075 2.22988 A17 1.87342 0.00006 0.00008 -0.00003 0.00005 1.87347 A18 2.10930 0.00004 0.00051 0.00044 0.00095 2.11025 A19 2.23063 -0.00004 -0.00057 -0.00018 -0.00075 2.22988 A20 2.11758 -0.00001 0.00003 -0.00009 -0.00006 2.11752 A21 2.06801 -0.00002 -0.00006 -0.00009 -0.00015 2.06785 A22 2.08279 0.00003 0.00012 0.00015 0.00026 2.08306 A23 2.11197 0.00001 -0.00024 0.00000 -0.00024 2.11173 A24 2.10966 -0.00004 0.00009 -0.00013 -0.00003 2.10962 A25 2.01776 0.00003 0.00002 0.00006 0.00008 2.01784 A26 2.06801 -0.00002 -0.00006 -0.00009 -0.00015 2.06785 A27 2.08279 0.00003 0.00012 0.00015 0.00026 2.08306 A28 2.11758 -0.00001 0.00003 -0.00009 -0.00006 2.11752 A29 2.11197 0.00001 -0.00024 0.00000 -0.00024 2.11173 A30 2.10966 -0.00004 0.00009 -0.00013 -0.00003 2.10962 A31 2.01776 0.00003 0.00002 0.00006 0.00008 2.01784 A32 1.92670 0.00057 0.00029 0.00030 0.00058 1.92729 A33 1.86720 -0.00039 0.00000 -0.00006 -0.00006 1.86714 A34 1.98807 0.00006 -0.00010 0.00005 -0.00005 1.98802 A35 1.85180 -0.00006 0.00056 -0.00020 0.00037 1.85217 A36 1.92067 -0.00041 -0.00043 0.00003 -0.00040 1.92027 A37 1.90352 0.00023 -0.00025 -0.00016 -0.00041 1.90311 A38 1.88356 0.00250 -0.00051 -0.00079 -0.00130 1.88226 A39 1.98807 0.00006 -0.00010 0.00005 -0.00005 1.98802 A40 1.92670 0.00057 0.00029 0.00030 0.00058 1.92729 A41 1.86720 -0.00039 0.00000 -0.00006 -0.00006 1.86714 A42 1.92067 -0.00041 -0.00043 0.00003 -0.00040 1.92027 A43 1.90352 0.00023 -0.00025 -0.00016 -0.00041 1.90311 A44 1.85180 -0.00006 0.00056 -0.00020 0.00037 1.85217 A45 1.88356 0.00250 -0.00051 -0.00079 -0.00130 1.88226 D1 -0.00804 0.00041 -0.00022 0.00015 -0.00007 -0.00811 D2 3.11987 0.00015 0.00040 0.00040 0.00079 3.12066 D3 -1.62592 -0.00051 -0.00104 -0.00022 -0.00126 -1.62718 D4 0.00497 -0.00025 0.00014 -0.00010 0.00004 0.00501 D5 2.78273 -0.00010 0.00005 0.00041 0.00046 2.78319 D6 -3.11931 0.00008 -0.00063 -0.00040 -0.00104 -3.12035 D7 -0.34156 0.00024 -0.00072 0.00010 -0.00062 -0.34217 D8 1.55633 -0.00051 -0.00049 -0.00021 -0.00071 1.55562 D9 -1.94910 -0.00035 -0.00058 0.00029 -0.00029 -1.94939 D10 1.83074 0.00011 0.00055 -0.00001 0.00054 1.83128 D11 -0.06664 0.00026 0.00068 0.00007 0.00075 -0.06589 D12 -2.42135 0.00009 0.00019 0.00003 0.00022 -2.42113 D13 0.00804 -0.00041 0.00022 -0.00015 0.00007 0.00811 D14 -3.11987 -0.00015 -0.00040 -0.00040 -0.00079 -3.12066 D15 1.62592 0.00051 0.00104 0.00022 0.00126 1.62718 D16 -0.00497 0.00025 -0.00014 0.00010 -0.00004 -0.00501 D17 -2.78273 0.00010 -0.00005 -0.00041 -0.00046 -2.78319 D18 3.11931 -0.00008 0.00063 0.00040 0.00104 3.12035 D19 0.34156 -0.00024 0.00072 -0.00010 0.00062 0.34217 D20 -1.55633 0.00051 0.00049 0.00021 0.00071 -1.55562 D21 1.94910 0.00035 0.00058 -0.00029 0.00029 1.94939 D22 -1.83074 -0.00011 -0.00055 0.00001 -0.00054 -1.83128 D23 0.06664 -0.00026 -0.00068 -0.00007 -0.00075 0.06589 D24 2.42135 -0.00009 -0.00019 -0.00003 -0.00022 2.42113 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.74459 -0.00019 -0.00022 -0.00073 -0.00094 -2.74553 D27 2.74459 0.00019 0.00022 0.00073 0.00094 2.74553 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01952 -0.00001 -0.00029 0.00009 -0.00020 -0.01972 D30 2.79470 -0.00001 -0.00074 -0.00013 -0.00087 2.79383 D31 2.93677 0.00000 0.00026 -0.00011 0.00015 2.93692 D32 -0.53219 0.00000 -0.00018 -0.00034 -0.00052 -0.53271 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96007 -0.00001 -0.00053 0.00022 -0.00031 -2.96038 D35 2.96007 0.00001 0.00053 -0.00022 0.00031 2.96038 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.50961 0.00002 0.00017 0.00036 0.00053 0.51014 D38 2.68062 -0.00003 -0.00026 0.00068 0.00042 2.68104 D39 -1.59515 -0.00003 0.00055 0.00057 0.00112 -1.59403 D40 -2.94258 0.00001 -0.00031 0.00014 -0.00016 -2.94274 D41 -0.77157 -0.00004 -0.00073 0.00046 -0.00027 -0.77184 D42 1.23585 -0.00003 0.00008 0.00035 0.00043 1.23628 D43 -2.93677 0.00000 -0.00026 0.00011 -0.00015 -2.93692 D44 0.53219 0.00000 0.00018 0.00034 0.00052 0.53271 D45 0.01952 0.00001 0.00029 -0.00009 0.00020 0.01972 D46 -2.79470 0.00001 0.00074 0.00013 0.00087 -2.79383 D47 -2.68062 0.00003 0.00026 -0.00068 -0.00042 -2.68104 D48 1.59515 0.00003 -0.00055 -0.00057 -0.00112 1.59403 D49 -0.50961 -0.00002 -0.00017 -0.00036 -0.00053 -0.51014 D50 0.77157 0.00004 0.00073 -0.00046 0.00027 0.77184 D51 -1.23585 0.00003 -0.00008 -0.00035 -0.00043 -1.23628 D52 2.94258 -0.00001 0.00031 -0.00014 0.00016 2.94274 D53 0.76001 0.00087 -0.00078 -0.00008 -0.00086 0.75915 D54 2.77711 0.00066 -0.00033 -0.00011 -0.00044 2.77667 D55 -1.44916 0.00068 -0.00053 -0.00039 -0.00092 -1.45008 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.17424 -0.00047 0.00004 -0.00046 -0.00042 -2.17466 D58 2.08429 -0.00030 -0.00025 -0.00015 -0.00040 2.08389 D59 2.17424 0.00047 -0.00004 0.00046 0.00042 2.17466 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02465 0.00018 -0.00029 0.00031 0.00002 -2.02463 D62 -2.08429 0.00030 0.00025 0.00015 0.00040 -2.08389 D63 2.02465 -0.00018 0.00029 -0.00031 -0.00002 2.02463 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.76001 -0.00087 0.00078 0.00008 0.00086 -0.75915 D66 1.44916 -0.00068 0.00053 0.00039 0.00092 1.45008 D67 -2.77711 -0.00066 0.00033 0.00011 0.00044 -2.77667 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002727 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-7.518370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407683 -0.592601 -1.138939 2 8 0 -2.150739 -0.219666 0.000000 3 6 0 -1.407683 -0.592601 1.138939 4 6 0 -0.130898 -1.220603 0.694629 5 6 0 -0.130898 -1.220603 -0.694629 6 1 0 0.436608 -1.870771 1.363147 7 1 0 0.436608 -1.870771 -1.363147 8 8 0 -1.922454 -0.359852 2.219998 9 8 0 -1.922454 -0.359852 -2.219998 10 6 0 2.313180 -0.232398 0.708175 11 6 0 1.272949 0.382678 1.363754 12 1 0 3.036827 -0.860972 1.247186 13 1 0 1.125471 0.246749 2.447739 14 6 0 2.313180 -0.232398 -0.708175 15 6 0 1.272949 0.382678 -1.363754 16 1 0 3.036827 -0.860972 -1.247186 17 1 0 1.125471 0.246749 -2.447739 18 6 0 0.573731 1.549728 -0.760725 19 1 0 -0.480093 1.617352 -1.145564 20 1 0 1.101016 2.475114 -1.128291 21 6 0 0.573731 1.549728 0.760725 22 1 0 -0.480093 1.617352 1.145564 23 1 0 1.101016 2.475114 1.128291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410105 0.000000 3 C 2.277879 1.410105 0.000000 4 C 2.320892 2.358844 1.490631 0.000000 5 C 1.490631 2.358844 2.320892 1.389258 0.000000 6 H 3.360888 3.358375 2.255083 1.091649 2.231417 7 H 2.255083 3.358375 3.360888 2.231417 1.091649 8 O 3.406115 2.236103 1.219774 2.505458 3.527835 9 O 1.219774 2.236103 3.406115 3.527835 2.505458 10 C 4.169701 4.519761 3.762995 2.636332 2.986289 11 C 3.794790 3.734204 2.861381 2.233612 2.962808 12 H 5.051663 5.373787 4.453921 3.235604 3.732889 13 H 4.470530 4.116129 2.972261 2.608635 3.688639 14 C 3.762995 4.519761 4.169701 2.986289 2.636332 15 C 2.861381 3.734204 3.794790 2.962808 2.233612 16 H 4.453921 5.373787 5.051663 3.732889 3.235604 17 H 2.972261 4.116129 4.470530 3.688639 2.608635 18 C 2.942554 3.336494 3.481997 3.207692 2.859301 19 H 2.396740 2.734595 3.311084 3.400330 2.894697 20 H 3.962898 4.371360 4.565608 4.301043 3.919694 21 C 3.481997 3.336494 2.942554 2.859301 3.207692 22 H 3.311084 2.734595 2.396740 2.894697 3.400330 23 H 4.565608 4.371360 3.962898 3.919694 4.301043 6 7 8 9 10 6 H 0.000000 7 H 2.726294 0.000000 8 O 2.929547 4.548294 0.000000 9 O 4.548294 2.929547 4.439996 0.000000 10 C 2.575806 3.239778 4.499161 5.150829 0.000000 11 C 2.403643 3.635035 3.390443 4.858521 1.374839 12 H 2.791824 3.820297 5.078578 6.071817 1.099684 13 H 2.476845 4.413759 3.116036 5.607636 2.160165 14 C 3.239778 2.575806 5.150829 4.499161 1.416350 15 C 3.635035 2.403643 4.858521 3.390443 2.398601 16 H 3.820297 2.791824 6.071817 5.078578 2.177662 17 H 4.413759 2.476845 5.607636 3.116036 3.405881 18 C 4.028579 3.475849 4.331529 3.465099 2.891249 19 H 4.393288 3.613127 4.161340 2.672855 3.828877 20 H 5.053258 4.402648 5.328174 4.286050 3.488921 21 C 3.475849 4.028579 3.465099 4.331529 2.490866 22 H 3.613127 4.393288 2.672855 4.161340 3.378648 23 H 4.402648 5.053258 4.286050 5.328174 2.996074 11 12 13 14 15 11 C 0.000000 12 H 2.161370 0.000000 13 H 1.102384 2.514290 0.000000 14 C 2.398601 2.177662 3.405881 0.000000 15 C 2.727507 3.387468 3.816766 1.374839 0.000000 16 H 3.387468 2.494373 4.304974 1.099684 2.161370 17 H 3.816766 4.304974 4.895478 2.160165 1.102384 18 C 2.522761 3.988738 3.506624 2.490866 1.488138 19 H 3.300644 4.923015 4.167520 3.378648 2.155269 20 H 3.258548 4.529871 4.213573 2.996074 2.112650 21 C 1.488138 3.480655 2.201860 2.891249 2.522761 22 H 2.155269 4.303620 2.480333 3.828877 3.300644 23 H 2.112650 3.858882 2.589817 3.488921 3.258548 16 17 18 19 20 16 H 0.000000 17 H 2.514290 0.000000 18 C 3.480655 2.201860 0.000000 19 H 4.303620 2.480333 1.123930 0.000000 20 H 3.858882 2.589817 1.126709 1.798877 0.000000 21 C 3.988738 3.506624 1.521451 2.179234 2.168583 22 H 4.923015 4.167520 2.179234 2.291129 2.899324 23 H 4.529871 4.213573 2.168583 2.899324 2.256582 21 22 23 21 C 0.000000 22 H 1.123930 0.000000 23 H 1.126709 1.798877 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236313 -1.425324 1.138939 2 8 0 0.285334 -2.072701 0.000000 3 6 0 -0.236313 -1.425324 -1.138939 4 6 0 -1.120134 -0.310233 -0.694629 5 6 0 -1.120134 -0.310233 0.694629 6 1 0 -1.875616 0.106934 -1.363147 7 1 0 -1.875616 0.106934 1.363147 8 8 0 0.100039 -1.879228 -2.219998 9 8 0 0.100039 -1.879228 2.219998 10 6 0 -0.671173 2.287554 -0.708175 11 6 0 0.149986 1.400933 -1.363754 12 1 0 -1.438572 2.861898 -1.247186 13 1 0 0.048321 1.228044 -2.447739 14 6 0 -0.671173 2.287554 0.708175 15 6 0 0.149986 1.400933 1.363754 16 1 0 -1.438572 2.861898 1.247186 17 1 0 0.048321 1.228044 2.447739 18 6 0 1.438514 0.964348 0.760725 19 1 0 1.727480 -0.051338 1.145564 20 1 0 2.231454 1.675414 1.128291 21 6 0 1.438514 0.964348 -0.760725 22 1 0 1.727480 -0.051338 -1.145564 23 1 0 2.231454 1.675414 -1.128291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2134090 0.8809814 0.6762187 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 470.4476869404 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_B_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 13 Cut=1.00D-07 Err=1.38D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.526396807720E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053895 -0.000037244 0.000025176 2 8 -0.000027118 0.000035432 0.000000000 3 6 0.000053895 -0.000037244 -0.000025176 4 6 -0.010003584 -0.011375997 -0.004721408 5 6 -0.010003584 -0.011375997 0.004721408 6 1 0.000009044 -0.000007186 -0.000030719 7 1 0.000009044 -0.000007186 0.000030719 8 8 -0.000022712 0.000001918 0.000031276 9 8 -0.000022712 0.000001918 -0.000031276 10 6 0.000016152 -0.000004183 -0.000031419 11 6 0.009961631 0.011374151 0.004783079 12 1 -0.000004485 0.000002723 0.000003644 13 1 0.000007404 0.000005656 0.000000558 14 6 0.000016152 -0.000004183 0.000031419 15 6 0.009961631 0.011374151 -0.004783079 16 1 -0.000004485 0.000002723 -0.000003644 17 1 0.000007404 0.000005656 -0.000000558 18 6 0.000004213 0.000004800 -0.000027294 19 1 -0.000009712 0.000013062 -0.000022754 20 1 0.000001712 0.000004584 -0.000020286 21 6 0.000004213 0.000004800 0.000027294 22 1 -0.000009712 0.000013062 0.000022754 23 1 0.000001712 0.000004584 0.000020286 ------------------------------------------------------------------- Cartesian Forces: Max 0.011375997 RMS 0.003819370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015048292 RMS 0.001853826 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -8.84D-07 DEPred=-7.52D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.74D-03 DXMaxT set to 1.72D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01096 0.01217 0.01338 0.01479 0.01855 Eigenvalues --- 0.01948 0.02075 0.02105 0.02242 0.02559 Eigenvalues --- 0.02672 0.02738 0.02862 0.03078 0.03750 Eigenvalues --- 0.04003 0.04200 0.05450 0.05680 0.07223 Eigenvalues --- 0.08099 0.08109 0.09494 0.09714 0.09989 Eigenvalues --- 0.13580 0.13753 0.15079 0.15202 0.15699 Eigenvalues --- 0.15893 0.16387 0.16957 0.18614 0.20093 Eigenvalues --- 0.20771 0.20906 0.21481 0.26931 0.29464 Eigenvalues --- 0.30955 0.31616 0.32081 0.33422 0.33562 Eigenvalues --- 0.33651 0.33684 0.33711 0.34754 0.34804 Eigenvalues --- 0.36454 0.39887 0.44496 0.46422 0.46728 Eigenvalues --- 0.53422 0.54445 0.59612 0.69998 0.95337 Eigenvalues --- 1.070731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.51520078D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92066 0.24745 -0.29386 0.11185 0.01389 Iteration 1 RMS(Cart)= 0.00014304 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66471 0.00006 0.00006 0.00001 0.00006 2.66478 R2 2.81688 -0.00018 -0.00006 -0.00005 -0.00010 2.81678 R3 2.30504 0.00004 0.00002 0.00002 0.00003 2.30507 R4 4.52918 0.00075 0.00067 0.00007 0.00074 4.52992 R5 2.66471 0.00006 0.00006 0.00001 0.00006 2.66478 R6 2.81688 -0.00018 -0.00006 -0.00005 -0.00010 2.81678 R7 2.30504 0.00004 0.00002 0.00002 0.00003 2.30507 R8 4.52918 0.00075 0.00067 0.00007 0.00074 4.52992 R9 2.62532 -0.00011 0.00002 0.00002 0.00004 2.62535 R10 2.06292 -0.00001 0.00000 -0.00002 -0.00002 2.06290 R11 4.22092 0.01505 0.00000 0.00000 0.00000 4.22092 R12 2.06292 -0.00001 0.00000 -0.00002 -0.00002 2.06290 R13 4.22092 0.01505 0.00000 0.00000 0.00000 4.22092 R14 2.59807 0.00004 0.00004 0.00001 0.00005 2.59812 R15 2.07810 0.00000 -0.00001 0.00001 -0.00001 2.07810 R16 2.67651 0.00004 -0.00001 -0.00006 -0.00007 2.67644 R17 2.08320 0.00000 0.00002 -0.00002 0.00000 2.08320 R18 2.81217 -0.00012 0.00001 0.00003 0.00003 2.81221 R19 2.59807 0.00004 0.00004 0.00001 0.00005 2.59812 R20 2.07810 0.00000 -0.00001 0.00001 -0.00001 2.07810 R21 2.08320 0.00000 0.00002 -0.00002 0.00000 2.08320 R22 2.81217 -0.00012 0.00001 0.00003 0.00003 2.81221 R23 2.12392 0.00041 0.00002 0.00002 0.00004 2.12396 R24 2.12917 0.00001 -0.00002 0.00004 0.00002 2.12919 R25 2.87513 0.00010 0.00026 -0.00001 0.00025 2.87537 R26 2.12392 0.00041 0.00002 0.00002 0.00004 2.12396 R27 2.12917 0.00001 -0.00002 0.00004 0.00002 2.12919 A1 1.89867 -0.00010 0.00000 -0.00001 -0.00001 1.89865 A2 2.02973 -0.00001 -0.00012 0.00006 -0.00006 2.02967 A3 1.53310 -0.00053 0.00000 -0.00010 -0.00010 1.53300 A4 2.35469 0.00010 0.00013 -0.00005 0.00008 2.35476 A5 1.62862 0.00100 -0.00005 0.00008 0.00003 1.62864 A6 1.55574 -0.00031 -0.00002 -0.00001 -0.00003 1.55571 A7 1.88048 0.00005 -0.00002 0.00001 -0.00001 1.88046 A8 1.89867 -0.00010 0.00000 -0.00001 -0.00001 1.89865 A9 2.02973 -0.00001 -0.00012 0.00006 -0.00006 2.02967 A10 1.53310 -0.00053 0.00000 -0.00010 -0.00010 1.53300 A11 2.35469 0.00010 0.00013 -0.00005 0.00008 2.35476 A12 1.62862 0.00100 -0.00005 0.00008 0.00003 1.62864 A13 1.55574 -0.00031 -0.00002 -0.00001 -0.00003 1.55571 A14 1.87347 0.00007 0.00001 0.00001 0.00002 1.87349 A15 2.11025 -0.00002 0.00011 0.00012 0.00023 2.11048 A16 2.22988 0.00001 -0.00017 -0.00014 -0.00031 2.22957 A17 1.87347 0.00007 0.00001 0.00001 0.00002 1.87349 A18 2.11025 -0.00002 0.00011 0.00012 0.00023 2.11048 A19 2.22988 0.00001 -0.00017 -0.00014 -0.00031 2.22957 A20 2.11752 -0.00001 -0.00002 -0.00003 -0.00006 2.11746 A21 2.06785 0.00002 -0.00002 0.00005 0.00003 2.06788 A22 2.08306 0.00000 0.00002 0.00002 0.00004 2.08310 A23 2.11173 0.00004 -0.00009 0.00005 -0.00003 2.11170 A24 2.10962 -0.00006 0.00003 -0.00007 -0.00004 2.10958 A25 2.01784 0.00002 0.00001 0.00000 0.00001 2.01785 A26 2.06785 0.00002 -0.00002 0.00005 0.00003 2.06788 A27 2.08306 0.00000 0.00002 0.00002 0.00004 2.08310 A28 2.11752 -0.00001 -0.00002 -0.00003 -0.00006 2.11746 A29 2.11173 0.00004 -0.00009 0.00005 -0.00003 2.11170 A30 2.10962 -0.00006 0.00003 -0.00007 -0.00004 2.10958 A31 2.01784 0.00002 0.00001 0.00000 0.00001 2.01785 A32 1.92729 0.00057 0.00003 -0.00002 0.00000 1.92729 A33 1.86714 -0.00040 -0.00002 -0.00008 -0.00009 1.86704 A34 1.98802 0.00003 -0.00006 0.00003 -0.00003 1.98799 A35 1.85217 -0.00009 0.00009 -0.00013 -0.00004 1.85213 A36 1.92027 -0.00039 -0.00003 0.00015 0.00012 1.92039 A37 1.90311 0.00027 0.00001 0.00003 0.00004 1.90315 A38 1.88226 0.00253 -0.00009 -0.00015 -0.00024 1.88202 A39 1.98802 0.00003 -0.00006 0.00003 -0.00003 1.98799 A40 1.92729 0.00057 0.00003 -0.00002 0.00000 1.92729 A41 1.86714 -0.00040 -0.00002 -0.00008 -0.00009 1.86704 A42 1.92027 -0.00039 -0.00003 0.00015 0.00012 1.92039 A43 1.90311 0.00027 0.00001 0.00003 0.00004 1.90315 A44 1.85217 -0.00009 0.00009 -0.00013 -0.00004 1.85213 A45 1.88226 0.00253 -0.00009 -0.00015 -0.00024 1.88202 D1 -0.00811 0.00040 -0.00006 -0.00020 -0.00026 -0.00837 D2 3.12066 0.00013 0.00001 -0.00019 -0.00018 3.12048 D3 -1.62718 -0.00048 -0.00001 -0.00025 -0.00026 -1.62744 D4 0.00501 -0.00025 0.00004 0.00012 0.00016 0.00517 D5 2.78319 -0.00010 -0.00012 0.00006 -0.00006 2.78313 D6 -3.12035 0.00010 -0.00005 0.00011 0.00006 -3.12029 D7 -0.34217 0.00025 -0.00021 0.00005 -0.00016 -0.34233 D8 1.55562 -0.00048 0.00002 0.00004 0.00007 1.55569 D9 -1.94939 -0.00033 -0.00014 -0.00002 -0.00016 -1.94954 D10 1.83128 0.00009 0.00005 -0.00017 -0.00012 1.83116 D11 -0.06589 0.00024 0.00006 -0.00016 -0.00010 -0.06599 D12 -2.42113 0.00012 -0.00007 -0.00011 -0.00018 -2.42131 D13 0.00811 -0.00040 0.00006 0.00020 0.00026 0.00837 D14 -3.12066 -0.00013 -0.00001 0.00019 0.00018 -3.12048 D15 1.62718 0.00048 0.00001 0.00025 0.00026 1.62744 D16 -0.00501 0.00025 -0.00004 -0.00012 -0.00016 -0.00517 D17 -2.78319 0.00010 0.00012 -0.00006 0.00006 -2.78313 D18 3.12035 -0.00010 0.00005 -0.00011 -0.00006 3.12029 D19 0.34217 -0.00025 0.00021 -0.00005 0.00016 0.34233 D20 -1.55562 0.00048 -0.00002 -0.00004 -0.00007 -1.55569 D21 1.94939 0.00033 0.00014 0.00002 0.00016 1.94954 D22 -1.83128 -0.00009 -0.00005 0.00017 0.00012 -1.83116 D23 0.06589 -0.00024 -0.00006 0.00016 0.00010 0.06599 D24 2.42113 -0.00012 0.00007 0.00011 0.00018 2.42131 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.74553 -0.00016 0.00010 -0.00001 0.00009 -2.74544 D27 2.74553 0.00016 -0.00010 0.00001 -0.00009 2.74544 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01972 -0.00001 0.00018 -0.00013 0.00004 -0.01968 D30 2.79383 -0.00001 0.00001 -0.00021 -0.00020 2.79363 D31 2.93692 -0.00002 0.00003 0.00011 0.00014 2.93706 D32 -0.53271 -0.00002 -0.00013 0.00003 -0.00010 -0.53282 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.96038 0.00001 0.00015 -0.00023 -0.00008 -2.96046 D35 2.96038 -0.00001 -0.00015 0.00023 0.00008 2.96046 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.51014 0.00002 0.00012 -0.00004 0.00008 0.51022 D38 2.68104 -0.00002 0.00005 0.00017 0.00021 2.68125 D39 -1.59403 -0.00006 0.00015 -0.00004 0.00011 -1.59391 D40 -2.94274 0.00002 -0.00006 -0.00010 -0.00016 -2.94290 D41 -0.77184 -0.00002 -0.00013 0.00010 -0.00003 -0.77187 D42 1.23628 -0.00006 -0.00003 -0.00010 -0.00013 1.23615 D43 -2.93692 0.00002 -0.00003 -0.00011 -0.00014 -2.93706 D44 0.53271 0.00002 0.00013 -0.00003 0.00010 0.53282 D45 0.01972 0.00001 -0.00018 0.00013 -0.00004 0.01968 D46 -2.79383 0.00001 -0.00001 0.00021 0.00020 -2.79363 D47 -2.68104 0.00002 -0.00005 -0.00017 -0.00021 -2.68125 D48 1.59403 0.00006 -0.00015 0.00004 -0.00011 1.59391 D49 -0.51014 -0.00002 -0.00012 0.00004 -0.00008 -0.51022 D50 0.77184 0.00002 0.00013 -0.00010 0.00003 0.77187 D51 -1.23628 0.00006 0.00003 0.00010 0.00013 -1.23615 D52 2.94274 -0.00002 0.00006 0.00010 0.00016 2.94290 D53 0.75915 0.00089 -0.00013 0.00020 0.00007 0.75923 D54 2.77667 0.00065 -0.00009 0.00002 -0.00006 2.77661 D55 -1.45008 0.00072 -0.00004 0.00007 0.00003 -1.45006 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.17466 -0.00047 0.00004 -0.00011 -0.00007 -2.17473 D58 2.08389 -0.00030 -0.00005 -0.00006 -0.00011 2.08379 D59 2.17466 0.00047 -0.00004 0.00011 0.00007 2.17473 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.02463 0.00017 -0.00009 0.00005 -0.00004 -2.02467 D62 -2.08389 0.00030 0.00005 0.00006 0.00011 -2.08379 D63 2.02463 -0.00017 0.00009 -0.00005 0.00004 2.02467 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.75915 -0.00089 0.00013 -0.00020 -0.00007 -0.75923 D66 1.45008 -0.00072 0.00004 -0.00007 -0.00003 1.45006 D67 -2.77667 -0.00065 0.00009 -0.00002 0.00006 -2.77661 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-6.678919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4906 -DE/DX = -0.0002 ! ! R3 R(1,9) 1.2198 -DE/DX = 0.0 ! ! R4 R(1,19) 2.3967 -DE/DX = 0.0008 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4906 -DE/DX = -0.0002 ! ! R7 R(3,8) 1.2198 -DE/DX = 0.0 ! ! R8 R(3,22) 2.3967 -DE/DX = 0.0008 ! ! R9 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R10 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(4,11) 2.2336 -DE/DX = 0.015 ! ! R12 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R13 R(5,15) 2.2336 -DE/DX = 0.015 ! ! R14 R(10,11) 1.3748 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4164 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1024 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4881 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.3748 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0997 -DE/DX = 0.0 ! ! R21 R(15,17) 1.1024 -DE/DX = 0.0 ! ! R22 R(15,18) 1.4881 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.1239 -DE/DX = 0.0004 ! ! R24 R(18,20) 1.1267 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5215 -DE/DX = 0.0001 ! ! R26 R(21,22) 1.1239 -DE/DX = 0.0004 ! ! R27 R(21,23) 1.1267 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7856 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 116.2952 -DE/DX = 0.0 ! ! A3 A(2,1,19) 87.8401 -DE/DX = -0.0005 ! ! A4 A(5,1,9) 134.9136 -DE/DX = 0.0001 ! ! A5 A(5,1,19) 93.313 -DE/DX = 0.001 ! ! A6 A(9,1,19) 89.1371 -DE/DX = -0.0003 ! ! A7 A(1,2,3) 107.7434 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 108.7856 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 116.2952 -DE/DX = 0.0 ! ! A10 A(2,3,22) 87.8401 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 134.9136 -DE/DX = 0.0001 ! ! A12 A(4,3,22) 93.313 -DE/DX = 0.001 ! ! A13 A(8,3,22) 89.1371 -DE/DX = -0.0003 ! ! A14 A(3,4,5) 107.3417 -DE/DX = 0.0001 ! ! A15 A(3,4,6) 120.9083 -DE/DX = 0.0 ! ! A16 A(5,4,6) 127.7627 -DE/DX = 0.0 ! ! A17 A(1,5,4) 107.3417 -DE/DX = 0.0001 ! ! A18 A(1,5,7) 120.9083 -DE/DX = 0.0 ! ! A19 A(4,5,7) 127.7627 -DE/DX = 0.0 ! ! A20 A(11,10,12) 121.325 -DE/DX = 0.0 ! ! A21 A(11,10,14) 118.4792 -DE/DX = 0.0 ! ! A22 A(12,10,14) 119.3505 -DE/DX = 0.0 ! ! A23 A(10,11,13) 120.9933 -DE/DX = 0.0 ! ! A24 A(10,11,21) 120.8726 -DE/DX = -0.0001 ! ! A25 A(13,11,21) 115.6138 -DE/DX = 0.0 ! ! A26 A(10,14,15) 118.4792 -DE/DX = 0.0 ! ! A27 A(10,14,16) 119.3505 -DE/DX = 0.0 ! ! A28 A(15,14,16) 121.325 -DE/DX = 0.0 ! ! A29 A(14,15,17) 120.9933 -DE/DX = 0.0 ! ! A30 A(14,15,18) 120.8726 -DE/DX = -0.0001 ! ! A31 A(17,15,18) 115.6138 -DE/DX = 0.0 ! ! A32 A(15,18,19) 110.4255 -DE/DX = 0.0006 ! ! A33 A(15,18,20) 106.979 -DE/DX = -0.0004 ! ! A34 A(15,18,21) 113.9051 -DE/DX = 0.0 ! ! A35 A(19,18,20) 106.1216 -DE/DX = -0.0001 ! ! A36 A(19,18,21) 110.0235 -DE/DX = -0.0004 ! ! A37 A(20,18,21) 109.0401 -DE/DX = 0.0003 ! ! A38 A(1,19,18) 107.8457 -DE/DX = 0.0025 ! ! A39 A(11,21,18) 113.9051 -DE/DX = 0.0 ! ! A40 A(11,21,22) 110.4255 -DE/DX = 0.0006 ! ! A41 A(11,21,23) 106.979 -DE/DX = -0.0004 ! ! A42 A(18,21,22) 110.0235 -DE/DX = -0.0004 ! ! A43 A(18,21,23) 109.0401 -DE/DX = 0.0003 ! ! A44 A(22,21,23) 106.1216 -DE/DX = -0.0001 ! ! A45 A(3,22,21) 107.8457 -DE/DX = 0.0025 ! ! D1 D(5,1,2,3) -0.4648 -DE/DX = 0.0004 ! ! D2 D(9,1,2,3) 178.8006 -DE/DX = 0.0001 ! ! D3 D(19,1,2,3) -93.2308 -DE/DX = -0.0005 ! ! D4 D(2,1,5,4) 0.2871 -DE/DX = -0.0002 ! ! D5 D(2,1,5,7) 159.465 -DE/DX = -0.0001 ! ! D6 D(9,1,5,4) -178.7829 -DE/DX = 0.0001 ! ! D7 D(9,1,5,7) -19.605 -DE/DX = 0.0002 ! ! D8 D(19,1,5,4) 89.1305 -DE/DX = -0.0005 ! ! D9 D(19,1,5,7) -111.6916 -DE/DX = -0.0003 ! ! D10 D(2,1,19,18) 104.9248 -DE/DX = 0.0001 ! ! D11 D(5,1,19,18) -3.7752 -DE/DX = 0.0002 ! ! D12 D(9,1,19,18) -138.7204 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) 0.4648 -DE/DX = -0.0004 ! ! D14 D(1,2,3,8) -178.8006 -DE/DX = -0.0001 ! ! D15 D(1,2,3,22) 93.2308 -DE/DX = 0.0005 ! ! D16 D(2,3,4,5) -0.2871 -DE/DX = 0.0002 ! ! D17 D(2,3,4,6) -159.465 -DE/DX = 0.0001 ! ! D18 D(8,3,4,5) 178.7829 -DE/DX = -0.0001 ! ! D19 D(8,3,4,6) 19.605 -DE/DX = -0.0002 ! ! D20 D(22,3,4,5) -89.1305 -DE/DX = 0.0005 ! ! D21 D(22,3,4,6) 111.6916 -DE/DX = 0.0003 ! ! D22 D(2,3,22,21) -104.9248 -DE/DX = -0.0001 ! ! D23 D(4,3,22,21) 3.7752 -DE/DX = -0.0002 ! ! D24 D(8,3,22,21) 138.7204 -DE/DX = -0.0001 ! ! D25 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) -157.3072 -DE/DX = -0.0002 ! ! D27 D(6,4,5,1) 157.3072 -DE/DX = 0.0002 ! ! D28 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D29 D(12,10,11,13) -1.13 -DE/DX = 0.0 ! ! D30 D(12,10,11,21) 160.0747 -DE/DX = 0.0 ! ! D31 D(14,10,11,13) 168.2731 -DE/DX = 0.0 ! ! D32 D(14,10,11,21) -30.5221 -DE/DX = 0.0 ! ! D33 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D34 D(11,10,14,16) -169.6171 -DE/DX = 0.0 ! ! D35 D(12,10,14,15) 169.6171 -DE/DX = 0.0 ! ! D36 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D37 D(10,11,21,18) 29.229 -DE/DX = 0.0 ! ! D38 D(10,11,21,22) 153.6123 -DE/DX = 0.0 ! ! D39 D(10,11,21,23) -91.3309 -DE/DX = -0.0001 ! ! D40 D(13,11,21,18) -168.6066 -DE/DX = 0.0 ! ! D41 D(13,11,21,22) -44.2232 -DE/DX = 0.0 ! ! D42 D(13,11,21,23) 70.8335 -DE/DX = -0.0001 ! ! D43 D(10,14,15,17) -168.2731 -DE/DX = 0.0 ! ! D44 D(10,14,15,18) 30.5221 -DE/DX = 0.0 ! ! D45 D(16,14,15,17) 1.13 -DE/DX = 0.0 ! ! D46 D(16,14,15,18) -160.0747 -DE/DX = 0.0 ! ! D47 D(14,15,18,19) -153.6123 -DE/DX = 0.0 ! ! D48 D(14,15,18,20) 91.3309 -DE/DX = 0.0001 ! ! D49 D(14,15,18,21) -29.229 -DE/DX = 0.0 ! ! D50 D(17,15,18,19) 44.2232 -DE/DX = 0.0 ! ! D51 D(17,15,18,20) -70.8335 -DE/DX = 0.0001 ! ! D52 D(17,15,18,21) 168.6066 -DE/DX = 0.0 ! ! D53 D(15,18,19,1) 43.4964 -DE/DX = 0.0009 ! ! D54 D(20,18,19,1) 159.0915 -DE/DX = 0.0007 ! ! D55 D(21,18,19,1) -83.0837 -DE/DX = 0.0007 ! ! D56 D(15,18,21,11) 0.0 -DE/DX = 0.0 ! ! D57 D(15,18,21,22) -124.5989 -DE/DX = -0.0005 ! ! D58 D(15,18,21,23) 119.3983 -DE/DX = -0.0003 ! ! D59 D(19,18,21,11) 124.5989 -DE/DX = 0.0005 ! ! D60 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D61 D(19,18,21,23) -116.0028 -DE/DX = 0.0002 ! ! D62 D(20,18,21,11) -119.3983 -DE/DX = 0.0003 ! ! D63 D(20,18,21,22) 116.0028 -DE/DX = -0.0002 ! ! D64 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! ! D65 D(11,21,22,3) -43.4964 -DE/DX = -0.0009 ! ! D66 D(18,21,22,3) 83.0837 -DE/DX = -0.0007 ! ! D67 D(23,21,22,3) -159.0915 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407683 -0.592601 -1.138939 2 8 0 -2.150739 -0.219666 0.000000 3 6 0 -1.407683 -0.592601 1.138939 4 6 0 -0.130898 -1.220603 0.694629 5 6 0 -0.130898 -1.220603 -0.694629 6 1 0 0.436608 -1.870771 1.363147 7 1 0 0.436608 -1.870771 -1.363147 8 8 0 -1.922454 -0.359852 2.219998 9 8 0 -1.922454 -0.359852 -2.219998 10 6 0 2.313180 -0.232398 0.708175 11 6 0 1.272949 0.382678 1.363754 12 1 0 3.036827 -0.860972 1.247186 13 1 0 1.125471 0.246749 2.447739 14 6 0 2.313180 -0.232398 -0.708175 15 6 0 1.272949 0.382678 -1.363754 16 1 0 3.036827 -0.860972 -1.247186 17 1 0 1.125471 0.246749 -2.447739 18 6 0 0.573731 1.549728 -0.760725 19 1 0 -0.480093 1.617352 -1.145564 20 1 0 1.101016 2.475114 -1.128291 21 6 0 0.573731 1.549728 0.760725 22 1 0 -0.480093 1.617352 1.145564 23 1 0 1.101016 2.475114 1.128291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410105 0.000000 3 C 2.277879 1.410105 0.000000 4 C 2.320892 2.358844 1.490631 0.000000 5 C 1.490631 2.358844 2.320892 1.389258 0.000000 6 H 3.360888 3.358375 2.255083 1.091649 2.231417 7 H 2.255083 3.358375 3.360888 2.231417 1.091649 8 O 3.406115 2.236103 1.219774 2.505458 3.527835 9 O 1.219774 2.236103 3.406115 3.527835 2.505458 10 C 4.169701 4.519761 3.762995 2.636332 2.986289 11 C 3.794790 3.734204 2.861381 2.233612 2.962808 12 H 5.051663 5.373787 4.453921 3.235604 3.732889 13 H 4.470530 4.116129 2.972261 2.608635 3.688639 14 C 3.762995 4.519761 4.169701 2.986289 2.636332 15 C 2.861381 3.734204 3.794790 2.962808 2.233612 16 H 4.453921 5.373787 5.051663 3.732889 3.235604 17 H 2.972261 4.116129 4.470530 3.688639 2.608635 18 C 2.942554 3.336494 3.481997 3.207692 2.859301 19 H 2.396740 2.734595 3.311084 3.400330 2.894697 20 H 3.962898 4.371360 4.565608 4.301043 3.919694 21 C 3.481997 3.336494 2.942554 2.859301 3.207692 22 H 3.311084 2.734595 2.396740 2.894697 3.400330 23 H 4.565608 4.371360 3.962898 3.919694 4.301043 6 7 8 9 10 6 H 0.000000 7 H 2.726294 0.000000 8 O 2.929547 4.548294 0.000000 9 O 4.548294 2.929547 4.439996 0.000000 10 C 2.575806 3.239778 4.499161 5.150829 0.000000 11 C 2.403643 3.635035 3.390443 4.858521 1.374839 12 H 2.791824 3.820297 5.078578 6.071817 1.099684 13 H 2.476845 4.413759 3.116036 5.607636 2.160165 14 C 3.239778 2.575806 5.150829 4.499161 1.416350 15 C 3.635035 2.403643 4.858521 3.390443 2.398601 16 H 3.820297 2.791824 6.071817 5.078578 2.177662 17 H 4.413759 2.476845 5.607636 3.116036 3.405881 18 C 4.028579 3.475849 4.331529 3.465099 2.891249 19 H 4.393288 3.613127 4.161340 2.672855 3.828877 20 H 5.053258 4.402648 5.328174 4.286050 3.488921 21 C 3.475849 4.028579 3.465099 4.331529 2.490866 22 H 3.613127 4.393288 2.672855 4.161340 3.378648 23 H 4.402648 5.053258 4.286050 5.328174 2.996074 11 12 13 14 15 11 C 0.000000 12 H 2.161370 0.000000 13 H 1.102384 2.514290 0.000000 14 C 2.398601 2.177662 3.405881 0.000000 15 C 2.727507 3.387468 3.816766 1.374839 0.000000 16 H 3.387468 2.494373 4.304974 1.099684 2.161370 17 H 3.816766 4.304974 4.895478 2.160165 1.102384 18 C 2.522761 3.988738 3.506624 2.490866 1.488138 19 H 3.300644 4.923015 4.167520 3.378648 2.155269 20 H 3.258548 4.529871 4.213573 2.996074 2.112650 21 C 1.488138 3.480655 2.201860 2.891249 2.522761 22 H 2.155269 4.303620 2.480333 3.828877 3.300644 23 H 2.112650 3.858882 2.589817 3.488921 3.258548 16 17 18 19 20 16 H 0.000000 17 H 2.514290 0.000000 18 C 3.480655 2.201860 0.000000 19 H 4.303620 2.480333 1.123930 0.000000 20 H 3.858882 2.589817 1.126709 1.798877 0.000000 21 C 3.988738 3.506624 1.521451 2.179234 2.168583 22 H 4.923015 4.167520 2.179234 2.291129 2.899324 23 H 4.529871 4.213573 2.168583 2.899324 2.256582 21 22 23 21 C 0.000000 22 H 1.123930 0.000000 23 H 1.126709 1.798877 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236313 -1.425324 1.138939 2 8 0 0.285334 -2.072701 0.000000 3 6 0 -0.236313 -1.425324 -1.138939 4 6 0 -1.120134 -0.310233 -0.694629 5 6 0 -1.120134 -0.310233 0.694629 6 1 0 -1.875616 0.106934 -1.363147 7 1 0 -1.875616 0.106934 1.363147 8 8 0 0.100039 -1.879228 -2.219998 9 8 0 0.100039 -1.879228 2.219998 10 6 0 -0.671173 2.287554 -0.708175 11 6 0 0.149986 1.400933 -1.363754 12 1 0 -1.438572 2.861898 -1.247186 13 1 0 0.048321 1.228044 -2.447739 14 6 0 -0.671173 2.287554 0.708175 15 6 0 0.149986 1.400933 1.363754 16 1 0 -1.438572 2.861898 1.247186 17 1 0 0.048321 1.228044 2.447739 18 6 0 1.438514 0.964348 0.760725 19 1 0 1.727480 -0.051338 1.145564 20 1 0 2.231454 1.675414 1.128291 21 6 0 1.438514 0.964348 -0.760725 22 1 0 1.727480 -0.051338 -1.145564 23 1 0 2.231454 1.675414 -1.128291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2134090 0.8809814 0.6762187 ********************************************************************** 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 -- -1.55857 -1.45579 -1.44817 -1.37341 -1.24073 Alpha occ. eigenvalues -- -1.18654 -1.18389 -0.97328 -0.89533 -0.86365 Alpha occ. eigenvalues -- -0.83432 -0.81648 -0.68236 -0.66470 -0.65481 Alpha occ. eigenvalues -- -0.64352 -0.63407 -0.59385 -0.58283 -0.57186 Alpha occ. eigenvalues -- -0.55675 -0.55214 -0.54750 -0.53109 -0.51920 Alpha occ. eigenvalues -- -0.47742 -0.46767 -0.45735 -0.45507 -0.44336 Alpha occ. eigenvalues -- -0.43573 -0.42832 -0.37216 -0.34071 Alpha virt. eigenvalues -- -0.04288 -0.01764 0.03675 0.04942 0.06146 Alpha virt. eigenvalues -- 0.06334 0.08760 0.10152 0.11719 0.12014 Alpha virt. eigenvalues -- 0.12553 0.13031 0.13619 0.13794 0.14272 Alpha virt. eigenvalues -- 0.14426 0.15053 0.15222 0.15772 0.16009 Alpha virt. eigenvalues -- 0.16114 0.16684 0.18053 0.18444 0.19235 Alpha virt. eigenvalues -- 0.19446 0.22309 0.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677008 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.263463 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.190495 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.190495 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 O 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 H 0.822966 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257075 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.257075 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148323 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.107313 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861959 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.862419 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148323 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.107313 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861959 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862419 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148373 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.895344 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.896993 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.148373 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.895344 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.896993 Mulliken charges: 1 1 C 0.322992 2 O -0.263463 3 C 0.322992 4 C -0.190495 5 C -0.190495 6 H 0.177034 7 H 0.177034 8 O -0.257075 9 O -0.257075 10 C -0.148323 11 C -0.107313 12 H 0.138041 13 H 0.137581 14 C -0.148323 15 C -0.107313 16 H 0.138041 17 H 0.137581 18 C -0.148373 19 H 0.104656 20 H 0.103007 21 C -0.148373 22 H 0.104656 23 H 0.103007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322992 2 O -0.263463 3 C 0.322992 4 C -0.013461 5 C -0.013461 8 O -0.257075 9 O -0.257075 10 C -0.010281 11 C 0.030268 14 C -0.010281 15 C 0.030268 18 C 0.059289 21 C 0.059289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9343 Y= 4.8348 Z= 0.0000 Tot= 5.2074 N-N= 4.704476869404D+02 E-N=-8.429591419456D+02 KE=-4.715628453806D+01 Symmetry A' KE=-2.851519319354D+01 Symmetry A" KE=-1.864109134452D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C10H10O3|JOH13|08-Dec-201 5|0||# opt=modredundant am1 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-1.4076834878,-0.5926010602,-1.1389394821| O,-2.1507388291,-0.2196660543,0.|C,-1.4076834878,-0.5926010602,1.13893 94821|C,-0.130897588,-1.220603233,0.6946287983|C,-0.130897588,-1.22060 3233,-0.6946287983|H,0.436608293,-1.8707707915,1.3631467788|H,0.436608 293,-1.8707707915,-1.3631467788|O,-1.9224542962,-0.3598522602,2.219997 9706|O,-1.9224542962,-0.3598522602,-2.2199979706|C,2.3131798049,-0.232 3977755,0.7081751906|C,1.2729486338,0.3826781101,1.3637536334|H,3.0368 272923,-0.86097212,1.2471862601|H,1.1254711829,0.2467486447,2.44773882 92|C,2.3131798049,-0.2323977755,-0.7081751906|C,1.2729486338,0.3826781 101,-1.3637536334|H,3.0368272923,-0.86097212,-1.2471862601|H,1.1254711 829,0.2467486447,-2.4477388292|C,0.5737308798,1.5497277882,-0.76072532 74|H,-0.4800931766,1.6173524758,-1.1455643931|H,1.1010157825,2.4751138 094,-1.1282910181|C,0.5737308798,1.5497277882,0.7607253274|H,-0.480093 1766,1.6173524758,1.1455643931|H,1.1010157825,2.4751138094,1.128291018 1||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.0526397|RMSD=6.390e-009|R MSF=3.819e-003|Dipole=2.02007,-0.3415145,0.|PG=CS [SG(O1),X(C10H10O2)] ||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:31:59 2015.