Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7672. 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_A_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 -0.41768 -1.03404 -1.13757 O 0.10262 -1.70101 0. C -0.41768 -1.03404 1.13757 C -1.27925 0.07466 0.689 C -1.27925 0.07466 -0.689 H -1.78379 0.72448 1.40481 H -1.78379 0.72448 -1.40481 O -0.05651 -1.4934 2.21573 O -0.05651 -1.4934 -2.21573 C 1.44547 0.17048 0.72536 C 0.64488 1.00445 1.40843 H 2.17434 -0.48082 1.22933 H 0.67828 1.06704 2.50642 C 1.44547 0.17048 -0.72536 C 0.64488 1.00445 -1.40843 H 2.17434 -0.48082 -1.22933 H 0.67828 1.06704 -2.50642 C -0.14927 2.05664 -0.74887 H -1.14883 2.1645 -1.25019 H 0.40546 3.02104 -0.92288 C -0.14927 2.05664 0.74887 H -1.14883 2.1645 1.25019 H 0.40546 3.02104 0.92288 Add virtual bond connecting atoms H19 and H7 Dist= 2.99D+00. Add virtual bond connecting atoms H22 and H6 Dist= 2.99D+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) 1.4176 estimate D2E/DX2 ! ! R2 R(1,5) 1.474 estimate D2E/DX2 ! ! R3 R(1,9) 1.2263 estimate D2E/DX2 ! ! R4 R(2,3) 1.4176 estimate D2E/DX2 ! ! R5 R(3,4) 1.474 estimate D2E/DX2 ! ! R6 R(3,8) 1.2263 estimate D2E/DX2 ! ! R7 R(4,5) 1.378 estimate D2E/DX2 ! ! R8 R(4,6) 1.0905 estimate D2E/DX2 ! ! R9 R(4,11) 2.2548 Frozen ! ! R10 R(5,7) 1.0905 estimate D2E/DX2 ! ! R11 R(5,15) 2.2548 Frozen ! ! R12 R(6,22) 1.5814 estimate D2E/DX2 ! ! R13 R(7,19) 1.5814 estimate D2E/DX2 ! ! R14 R(10,11) 1.3428 estimate D2E/DX2 ! ! R15 R(10,12) 1.0997 estimate D2E/DX2 ! ! R16 R(10,14) 1.4507 estimate D2E/DX2 ! ! R17 R(11,13) 1.1003 estimate D2E/DX2 ! ! R18 R(11,21) 1.474 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) 1.474 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) 1.4977 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) 108.9176 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.9082 estimate D2E/DX2 ! ! A3 A(5,1,9) 136.1736 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.7302 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.9176 estimate D2E/DX2 ! ! A6 A(2,3,8) 114.9082 estimate D2E/DX2 ! ! A7 A(4,3,8) 136.1736 estimate D2E/DX2 ! ! A8 A(3,4,5) 107.7172 estimate D2E/DX2 ! ! A9 A(3,4,6) 121.2568 estimate D2E/DX2 ! ! A10 A(5,4,6) 131.026 estimate D2E/DX2 ! ! A11 A(1,5,4) 107.7172 estimate D2E/DX2 ! ! A12 A(1,5,7) 121.2568 estimate D2E/DX2 ! ! A13 A(4,5,7) 131.026 estimate D2E/DX2 ! ! A14 A(4,6,22) 107.0174 estimate D2E/DX2 ! ! A15 A(5,7,19) 107.0174 estimate D2E/DX2 ! ! A16 A(11,10,12) 121.9956 estimate D2E/DX2 ! ! A17 A(11,10,14) 120.5776 estimate D2E/DX2 ! ! A18 A(12,10,14) 117.2753 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.6601 estimate D2E/DX2 ! ! A20 A(10,11,21) 122.475 estimate D2E/DX2 ! ! A21 A(13,11,21) 114.9777 estimate D2E/DX2 ! ! A22 A(10,14,15) 120.5776 estimate D2E/DX2 ! ! A23 A(10,14,16) 117.2753 estimate D2E/DX2 ! ! A24 A(15,14,16) 121.9956 estimate D2E/DX2 ! ! A25 A(14,15,17) 121.6601 estimate D2E/DX2 ! ! A26 A(14,15,18) 122.475 estimate D2E/DX2 ! ! A27 A(17,15,18) 114.9777 estimate D2E/DX2 ! ! A28 A(15,18,19) 110.3783 estimate D2E/DX2 ! ! A29 A(15,18,20) 106.0682 estimate D2E/DX2 ! ! A30 A(15,18,21) 116.5802 estimate D2E/DX2 ! ! A31 A(19,18,20) 106.6858 estimate D2E/DX2 ! ! A32 A(19,18,21) 116.5028 estimate D2E/DX2 ! ! A33 A(20,18,21) 98.8895 estimate D2E/DX2 ! ! A34 A(7,19,18) 108.2679 estimate D2E/DX2 ! ! A35 A(11,21,18) 116.5802 estimate D2E/DX2 ! ! A36 A(11,21,22) 110.3783 estimate D2E/DX2 ! ! A37 A(11,21,23) 106.0682 estimate D2E/DX2 ! ! A38 A(18,21,22) 116.5028 estimate D2E/DX2 ! ! A39 A(18,21,23) 98.8895 estimate D2E/DX2 ! ! A40 A(22,21,23) 106.6858 estimate D2E/DX2 ! ! A41 A(6,22,21) 108.2679 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.1069 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 179.8852 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -0.067 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 179.9125 estimate D2E/DX2 ! ! D5 D(9,1,5,4) -179.7766 estimate D2E/DX2 ! ! D6 D(9,1,5,7) 0.2029 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.1069 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.8852 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.067 estimate D2E/DX2 ! ! D10 D(2,3,4,6) -179.9125 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 179.7766 estimate D2E/DX2 ! ! D12 D(8,3,4,6) -0.2029 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -179.9768 estimate D2E/DX2 ! ! D15 D(6,4,5,1) 179.9768 estimate D2E/DX2 ! ! D16 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,6,22) 113.6674 estimate D2E/DX2 ! ! D18 D(5,4,6,22) -66.3067 estimate D2E/DX2 ! ! D19 D(1,5,7,19) -113.6674 estimate D2E/DX2 ! ! D20 D(4,5,7,19) 66.3067 estimate D2E/DX2 ! ! D21 D(4,6,22,21) -19.9523 estimate D2E/DX2 ! ! D22 D(5,7,19,18) 19.9523 estimate D2E/DX2 ! ! D23 D(12,10,11,13) -0.4668 estimate D2E/DX2 ! ! D24 D(12,10,11,21) 168.2065 estimate D2E/DX2 ! ! D25 D(14,10,11,13) -175.87 estimate D2E/DX2 ! ! D26 D(14,10,11,21) -7.1967 estimate D2E/DX2 ! ! D27 D(11,10,14,15) 0.0 estimate D2E/DX2 ! ! D28 D(11,10,14,16) 175.6142 estimate D2E/DX2 ! ! D29 D(12,10,14,15) -175.6142 estimate D2E/DX2 ! ! D30 D(12,10,14,16) 0.0 estimate D2E/DX2 ! ! D31 D(10,11,21,18) 6.9268 estimate D2E/DX2 ! ! D32 D(10,11,21,22) 142.8286 estimate D2E/DX2 ! ! D33 D(10,11,21,23) -101.974 estimate D2E/DX2 ! ! D34 D(13,11,21,18) 176.2993 estimate D2E/DX2 ! ! D35 D(13,11,21,22) -47.7989 estimate D2E/DX2 ! ! D36 D(13,11,21,23) 67.3986 estimate D2E/DX2 ! ! D37 D(10,14,15,17) 175.87 estimate D2E/DX2 ! ! D38 D(10,14,15,18) 7.1967 estimate D2E/DX2 ! ! D39 D(16,14,15,17) 0.4668 estimate D2E/DX2 ! ! D40 D(16,14,15,18) -168.2065 estimate D2E/DX2 ! ! D41 D(14,15,18,19) -142.8286 estimate D2E/DX2 ! ! D42 D(14,15,18,20) 101.974 estimate D2E/DX2 ! ! D43 D(14,15,18,21) -6.9268 estimate D2E/DX2 ! ! D44 D(17,15,18,19) 47.7989 estimate D2E/DX2 ! ! D45 D(17,15,18,20) -67.3986 estimate D2E/DX2 ! ! D46 D(17,15,18,21) -176.2993 estimate D2E/DX2 ! ! D47 D(15,18,19,7) 48.7791 estimate D2E/DX2 ! ! D48 D(20,18,19,7) 163.5874 estimate D2E/DX2 ! ! D49 D(21,18,19,7) -87.1601 estimate D2E/DX2 ! ! D50 D(15,18,21,11) 0.0 estimate D2E/DX2 ! ! D51 D(15,18,21,22) -133.2024 estimate D2E/DX2 ! ! D52 D(15,18,21,23) 113.0486 estimate D2E/DX2 ! ! D53 D(19,18,21,11) 133.2024 estimate D2E/DX2 ! ! D54 D(19,18,21,22) 0.0 estimate D2E/DX2 ! ! D55 D(19,18,21,23) -113.749 estimate D2E/DX2 ! ! D56 D(20,18,21,11) -113.0486 estimate D2E/DX2 ! ! D57 D(20,18,21,22) 113.749 estimate D2E/DX2 ! ! D58 D(20,18,21,23) 0.0 estimate D2E/DX2 ! ! D59 D(11,21,22,6) -48.7791 estimate D2E/DX2 ! ! D60 D(18,21,22,6) 87.1601 estimate D2E/DX2 ! ! D61 D(23,21,22,6) -163.5874 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 -0.417676 -1.034036 -1.137570 2 8 0 0.102618 -1.701014 0.000000 3 6 0 -0.417676 -1.034036 1.137570 4 6 0 -1.279247 0.074664 0.688997 5 6 0 -1.279247 0.074664 -0.688997 6 1 0 -1.783794 0.724477 1.404809 7 1 0 -1.783794 0.724477 -1.404809 8 8 0 -0.056507 -1.493405 2.215732 9 8 0 -0.056507 -1.493405 -2.215732 10 6 0 1.445472 0.170485 0.725355 11 6 0 0.644879 1.004445 1.408430 12 1 0 2.174336 -0.480822 1.229330 13 1 0 0.678285 1.067043 2.506417 14 6 0 1.445472 0.170485 -0.725355 15 6 0 0.644879 1.004445 -1.408430 16 1 0 2.174336 -0.480822 -1.229330 17 1 0 0.678285 1.067043 -2.506417 18 6 0 -0.149266 2.056639 -0.748869 19 1 0 -1.148833 2.164498 -1.250189 20 1 0 0.405461 3.021037 -0.922883 21 6 0 -0.149266 2.056639 0.748869 22 1 0 -1.148833 2.164498 1.250189 23 1 0 0.405461 3.021037 0.922883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417614 0.000000 3 C 2.275140 1.417614 0.000000 4 C 2.303881 2.353146 1.474021 0.000000 5 C 1.474021 2.353146 2.303881 1.377994 0.000000 6 H 3.379695 3.378615 2.242780 1.090510 2.249633 7 H 2.242780 3.378615 3.379695 2.249633 1.090510 8 O 3.403836 2.231119 1.226334 2.506960 3.520139 9 O 1.226334 2.231119 3.403836 3.520139 2.506960 10 C 2.897013 2.414934 2.256571 2.726646 3.071428 11 C 3.430240 3.097939 2.314691 2.254847 2.994320 12 H 3.553420 2.700396 2.651979 3.539458 3.989459 13 H 4.346758 3.778314 2.736678 2.849520 3.876521 14 C 2.256571 2.414934 2.897013 3.071428 2.726646 15 C 2.314691 3.097939 3.430240 2.994320 2.254847 16 H 2.651979 2.700396 3.553420 3.989459 3.539458 17 H 2.736678 3.778314 4.346758 3.876521 2.849520 18 C 3.126565 3.839819 3.630837 2.696766 2.282251 19 H 3.282970 4.251033 4.057906 2.853919 2.167799 20 H 4.143340 4.820912 4.622406 3.757328 3.402067 21 C 3.630837 3.839819 3.126565 2.282251 2.696766 22 H 4.057906 4.251033 3.282970 2.167799 2.853919 23 H 4.622406 4.820912 4.143340 3.402067 3.757328 6 7 8 9 10 6 H 0.000000 7 H 2.809618 0.000000 8 O 2.925767 4.583758 0.000000 9 O 4.583758 2.925767 4.431464 0.000000 10 C 3.346151 3.908026 2.691783 3.697900 0.000000 11 C 2.444759 3.727083 2.717155 4.457100 1.342770 12 H 4.141296 4.904919 2.641018 4.227345 1.099743 13 H 2.718956 4.634315 2.679610 5.421670 2.136487 14 C 3.908026 3.346151 3.697900 2.691783 1.450710 15 C 3.727083 2.444759 4.457100 2.717155 2.426825 16 H 4.904919 4.141296 4.227345 2.641018 2.185461 17 H 4.634315 2.718956 5.421670 2.679610 3.440457 18 C 3.014079 2.208302 4.626043 3.842278 2.876475 19 H 3.086398 1.581374 5.156164 3.937728 3.822209 20 H 3.935121 3.209249 5.517654 4.718586 3.453109 21 C 2.208302 3.014079 3.842278 4.626043 2.470085 22 H 1.581374 3.086398 3.937728 5.156164 3.313903 23 H 3.209249 3.935121 4.718586 5.517654 3.040771 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 2.426825 2.185461 3.440457 0.000000 15 C 2.816859 3.391612 3.915490 1.342770 0.000000 16 H 3.391612 2.458660 4.311596 1.099743 2.139471 17 H 3.915490 4.311596 5.012834 2.136487 1.100278 18 C 2.528185 3.968767 3.501576 2.470085 1.474041 19 H 3.410480 4.918250 4.319126 3.313903 2.142000 20 H 3.091761 4.474814 3.956340 3.040771 2.087994 21 C 1.474041 3.474000 2.180164 2.876475 2.528185 22 H 2.142000 4.247541 2.474040 3.822209 3.410480 23 H 2.087994 3.935206 2.529843 3.453109 3.091761 16 17 18 19 20 16 H 0.000000 17 H 2.503000 0.000000 18 C 3.474000 2.180164 0.000000 19 H 4.247541 2.474040 1.123427 0.000000 20 H 3.935206 2.529843 1.126084 1.804610 0.000000 21 C 3.968767 3.501576 1.497739 2.237633 2.008119 22 H 4.918250 4.319126 2.237633 2.500377 2.805660 23 H 4.474814 3.956340 2.008119 2.805660 1.845766 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 0.396151 -1.086607 1.137570 2 8 0 -0.159781 -1.724184 0.000000 3 6 0 0.396151 -1.086607 -1.137570 4 6 0 1.316968 -0.026600 -0.688997 5 6 0 1.316968 -0.026600 0.688997 6 1 0 1.856241 0.594698 -1.404809 7 1 0 1.856241 0.594698 1.404809 8 8 0 0.010442 -1.525572 -2.215732 9 8 0 0.010442 -1.525572 2.215732 10 6 0 -1.398455 0.217839 -0.725355 11 6 0 -0.553525 1.006846 -1.408430 12 1 0 -2.161792 -0.392703 -1.229330 13 1 0 -0.583463 1.071174 -2.506417 14 6 0 -1.398455 0.217839 0.725355 15 6 0 -0.553525 1.006846 1.408430 16 1 0 -2.161792 -0.392703 1.229330 17 1 0 -0.583463 1.071174 2.506417 18 6 0 0.296881 2.014113 0.748869 19 1 0 1.300846 2.067238 1.250189 20 1 0 -0.204365 3.007358 0.922883 21 6 0 0.296881 2.014113 -0.748869 22 1 0 1.300846 2.067238 -1.250189 23 1 0 -0.204365 3.007358 -0.922883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025642 1.1884804 0.8416180 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 490.4120982630 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= 15 Cut=1.00D-07 Err=5.54D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.577991094099E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0012 ********************************************************************** 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 -- -1.61518 -1.44422 -1.44252 -1.35898 -1.25829 Alpha occ. eigenvalues -- -1.21776 -1.18579 -0.96971 -0.92562 -0.87024 Alpha occ. eigenvalues -- -0.81811 -0.81796 -0.70176 -0.66851 -0.65385 Alpha occ. eigenvalues -- -0.64504 -0.61953 -0.60254 -0.59059 -0.57946 Alpha occ. eigenvalues -- -0.56299 -0.54691 -0.54198 -0.53944 -0.51661 Alpha occ. eigenvalues -- -0.46624 -0.45751 -0.45479 -0.44712 -0.43692 Alpha occ. eigenvalues -- -0.42019 -0.41891 -0.38930 -0.34466 Alpha virt. eigenvalues -- -0.03524 -0.01855 0.02972 0.05317 0.06623 Alpha virt. eigenvalues -- 0.06951 0.08423 0.09950 0.11079 0.11154 Alpha virt. eigenvalues -- 0.11309 0.12170 0.13041 0.13366 0.13920 Alpha virt. eigenvalues -- 0.14093 0.14425 0.14447 0.15308 0.15511 Alpha virt. eigenvalues -- 0.16239 0.16692 0.18048 0.18262 0.19159 Alpha virt. eigenvalues -- 0.19293 0.22948 0.23440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.669130 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.260773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.669130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.175548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.175548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809842 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 0.809842 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.291516 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.291516 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137560 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.146497 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833067 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 0.846465 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.137560 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146497 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833067 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.846465 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145961 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 0.898877 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.915151 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.145961 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.898877 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.915151 Mulliken charges: 1 1 C 0.330870 2 O -0.260773 3 C 0.330870 4 C -0.175548 5 C -0.175548 6 H 0.190158 7 H 0.190158 8 O -0.291516 9 O -0.291516 10 C -0.137560 11 C -0.146497 12 H 0.166933 13 H 0.153535 14 C -0.137560 15 C -0.146497 16 H 0.166933 17 H 0.153535 18 C -0.145961 19 H 0.101123 20 H 0.084849 21 C -0.145961 22 H 0.101123 23 H 0.084849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330870 2 O -0.260773 3 C 0.330870 4 C 0.014610 5 C 0.014610 8 O -0.291516 9 O -0.291516 10 C 0.029374 11 C 0.007038 14 C 0.029374 15 C 0.007038 18 C 0.040011 21 C 0.040011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6858 Y= 5.5231 Z= 0.0000 Tot= 5.7746 N-N= 4.904120982630D+02 E-N=-8.820395201823D+02 KE=-4.761062566964D+01 Symmetry A' KE=-2.880291421422D+01 Symmetry A" KE=-1.880771145542D+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 -0.011794056 -0.048964153 -0.014633428 2 8 -0.022252168 -0.017265881 0.000000000 3 6 -0.011794056 -0.048964153 0.014633428 4 6 -0.045343419 -0.039145942 -0.022412879 5 6 -0.045343419 -0.039145942 0.022412879 6 1 -0.017668368 -0.016900214 0.001893609 7 1 -0.017668368 -0.016900214 -0.001893609 8 8 -0.011098702 -0.006038567 0.002185085 9 8 -0.011098702 -0.006038567 -0.002185085 10 6 0.051574401 0.019933282 -0.018018427 11 6 0.024290063 0.036097025 0.016690628 12 1 -0.001035995 -0.004556696 0.001175697 13 1 -0.002425714 -0.003984306 0.003019232 14 6 0.051574401 0.019933282 0.018018427 15 6 0.024290063 0.036097025 -0.016690628 16 1 -0.001035995 -0.004556696 -0.001175697 17 1 -0.002425714 -0.003984306 -0.003019232 18 6 0.020164972 0.046366242 -0.013740008 19 1 0.003703395 0.018509194 0.005197628 20 1 0.000759507 0.007317077 -0.019328816 21 6 0.020164972 0.046366242 0.013740008 22 1 0.003703395 0.018509194 -0.005197628 23 1 0.000759507 0.007317077 0.019328816 ------------------------------------------------------------------- Cartesian Forces: Max 0.051574401 RMS 0.022307337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152841668 RMS 0.033145380 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 --- 0.00436 0.01016 0.01173 0.01187 0.01327 Eigenvalues --- 0.01343 0.01490 0.01545 0.01668 0.01701 Eigenvalues --- 0.01915 0.02124 0.02132 0.02441 0.03051 Eigenvalues --- 0.03743 0.04374 0.05705 0.05727 0.06164 Eigenvalues --- 0.07259 0.07523 0.07767 0.09291 0.10703 Eigenvalues --- 0.14889 0.15552 0.15710 0.15792 0.15950 Eigenvalues --- 0.15969 0.18308 0.21457 0.21894 0.22561 Eigenvalues --- 0.24580 0.25000 0.25000 0.28490 0.29223 Eigenvalues --- 0.30955 0.30955 0.30980 0.32506 0.33201 Eigenvalues --- 0.33651 0.33651 0.33667 0.33699 0.33711 Eigenvalues --- 0.33711 0.34738 0.34969 0.37242 0.40129 Eigenvalues --- 0.41871 0.46054 0.53380 0.55530 0.92631 Eigenvalues --- 0.926311000.000001000.000001000.000001000.00000 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=-2.63911900D-01 EMin= 4.36489432D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.16598661 RMS(Int)= 0.00848732 Iteration 2 RMS(Cart)= 0.01020089 RMS(Int)= 0.00151735 Iteration 3 RMS(Cart)= 0.00013839 RMS(Int)= 0.00151603 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00151603 Iteration 1 RMS(Cart)= 0.00044836 RMS(Int)= 0.00005644 Iteration 2 RMS(Cart)= 0.00003364 RMS(Int)= 0.00005836 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00005866 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005868 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67890 0.01485 0.00000 0.01241 0.01187 2.69077 R2 2.78550 0.02746 0.00000 0.02677 0.02698 2.81247 R3 2.31744 0.00091 0.00000 0.00046 0.00046 2.31789 R4 2.67890 0.01485 0.00000 0.01241 0.01187 2.69077 R5 2.78550 0.02746 0.00000 0.02677 0.02698 2.81247 R6 2.31744 0.00091 0.00000 0.00046 0.00046 2.31789 R7 2.60403 0.01517 0.00000 0.01832 0.02047 2.62450 R8 2.06076 0.04110 0.00000 0.04412 0.04470 2.10547 R9 4.26104 0.15284 0.00000 0.00000 0.00000 4.26104 R10 2.06076 0.04110 0.00000 0.04412 0.04470 2.10547 R11 4.26104 0.15284 0.00000 0.00000 0.00000 4.26104 R12 2.98836 0.03930 0.00000 0.05435 0.05295 3.04131 R13 2.98836 0.03930 0.00000 0.05435 0.05295 3.04131 R14 2.53747 0.01642 0.00000 0.01111 0.01094 2.54841 R15 2.07821 0.00255 0.00000 0.00253 0.00253 2.08075 R16 2.74145 -0.02503 0.00000 -0.02494 -0.02529 2.71616 R17 2.07922 0.00271 0.00000 0.00270 0.00270 2.08192 R18 2.78553 -0.02951 0.00000 -0.03204 -0.03224 2.75329 R19 2.53747 0.01642 0.00000 0.01111 0.01094 2.54841 R20 2.07821 0.00255 0.00000 0.00253 0.00253 2.08075 R21 2.07922 0.00271 0.00000 0.00270 0.00270 2.08192 R22 2.78553 -0.02951 0.00000 -0.03204 -0.03224 2.75329 R23 2.12297 -0.03392 0.00000 -0.04724 -0.04890 2.07407 R24 2.12799 0.00963 0.00000 0.01003 0.01003 2.13802 R25 2.83032 0.01837 0.00000 0.01292 0.01180 2.84211 R26 2.12297 -0.03392 0.00000 -0.04724 -0.04890 2.07407 R27 2.12799 0.00963 0.00000 0.01003 0.01003 2.13802 A1 1.90097 -0.00888 0.00000 -0.00944 -0.00902 1.89196 A2 2.00553 0.00778 0.00000 0.00866 0.00776 2.01329 A3 2.37668 0.00119 0.00000 0.00099 0.00022 2.37690 A4 1.86279 0.01298 0.00000 0.01525 0.01547 1.87826 A5 1.90097 -0.00888 0.00000 -0.00944 -0.00902 1.89196 A6 2.00553 0.00778 0.00000 0.00866 0.00776 2.01329 A7 2.37668 0.00119 0.00000 0.00099 0.00022 2.37690 A8 1.88002 0.00239 0.00000 0.00182 0.00128 1.88130 A9 2.11633 0.04195 0.00000 0.05422 0.05052 2.16685 A10 2.28683 -0.04432 0.00000 -0.05600 -0.05678 2.23006 A11 1.88002 0.00239 0.00000 0.00182 0.00128 1.88130 A12 2.11633 0.04195 0.00000 0.05422 0.05052 2.16685 A13 2.28683 -0.04432 0.00000 -0.05600 -0.05678 2.23006 A14 1.86781 0.10062 0.00000 0.14944 0.15148 2.01929 A15 1.86781 0.10062 0.00000 0.14944 0.15148 2.01929 A16 2.12922 0.00473 0.00000 0.00729 0.00735 2.13657 A17 2.10448 -0.00916 0.00000 -0.01330 -0.01398 2.09050 A18 2.04684 0.00563 0.00000 0.00847 0.00851 2.05535 A19 2.12337 -0.00922 0.00000 -0.01325 -0.01344 2.10993 A20 2.13759 0.01404 0.00000 0.01793 0.01770 2.15529 A21 2.00674 -0.00742 0.00000 -0.01030 -0.01033 1.99641 A22 2.10448 -0.00916 0.00000 -0.01330 -0.01398 2.09050 A23 2.04684 0.00563 0.00000 0.00847 0.00851 2.05535 A24 2.12922 0.00473 0.00000 0.00729 0.00735 2.13657 A25 2.12337 -0.00922 0.00000 -0.01325 -0.01344 2.10993 A26 2.13759 0.01404 0.00000 0.01793 0.01770 2.15529 A27 2.00674 -0.00742 0.00000 -0.01030 -0.01033 1.99641 A28 1.92646 -0.01251 0.00000 -0.04486 -0.04687 1.87959 A29 1.85124 0.00081 0.00000 0.01388 0.01496 1.86620 A30 2.03471 -0.00809 0.00000 -0.01124 -0.01188 2.02283 A31 1.86202 -0.00334 0.00000 -0.00076 -0.00127 1.86075 A32 2.03336 0.00318 0.00000 0.01740 0.01851 2.05187 A33 1.72595 0.02501 0.00000 0.03837 0.03755 1.76350 A34 1.88963 0.01773 0.00000 -0.02146 -0.02547 1.86416 A35 2.03471 -0.00809 0.00000 -0.01124 -0.01188 2.02283 A36 1.92646 -0.01251 0.00000 -0.04486 -0.04687 1.87959 A37 1.85124 0.00081 0.00000 0.01388 0.01496 1.86620 A38 2.03336 0.00318 0.00000 0.01740 0.01851 2.05187 A39 1.72595 0.02501 0.00000 0.03837 0.03755 1.76350 A40 1.86202 -0.00334 0.00000 -0.00076 -0.00127 1.86075 A41 1.88963 0.01773 0.00000 -0.02146 -0.02547 1.86416 D1 0.00187 -0.00368 0.00000 -0.00515 -0.00406 -0.00220 D2 3.13959 0.01574 0.00000 0.03887 0.04081 -3.10279 D3 -0.00117 0.00232 0.00000 0.00324 0.00253 0.00136 D4 3.14007 0.04060 0.00000 0.09874 0.10279 -3.04033 D5 -3.13769 -0.02313 0.00000 -0.05444 -0.05606 3.08943 D6 0.00354 0.01515 0.00000 0.04106 0.04420 0.04774 D7 -0.00187 0.00368 0.00000 0.00515 0.00406 0.00220 D8 -3.13959 -0.01574 0.00000 -0.03887 -0.04081 3.10279 D9 0.00117 -0.00232 0.00000 -0.00324 -0.00253 -0.00136 D10 -3.14007 -0.04060 0.00000 -0.09874 -0.10279 3.04033 D11 3.13769 0.02313 0.00000 0.05444 0.05606 -3.08943 D12 -0.00354 -0.01515 0.00000 -0.04106 -0.04420 -0.04774 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14119 -0.04341 0.00000 -0.10825 -0.10502 3.03698 D15 3.14119 0.04341 0.00000 0.10825 0.10502 -3.03698 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.98387 0.10636 0.00000 0.20574 0.20229 2.18616 D18 -1.15727 0.05799 0.00000 0.08514 0.08141 -1.07586 D19 -1.98387 -0.10636 0.00000 -0.20574 -0.20229 -2.18616 D20 1.15727 -0.05799 0.00000 -0.08514 -0.08141 1.07586 D21 -0.34823 0.01982 0.00000 0.03368 0.03023 -0.31801 D22 0.34823 -0.01982 0.00000 -0.03368 -0.03023 0.31801 D23 -0.00815 0.00369 0.00000 0.00901 0.00914 0.00099 D24 2.93576 -0.01354 0.00000 -0.02763 -0.02741 2.90834 D25 -3.06951 -0.01467 0.00000 -0.02862 -0.02811 -3.09762 D26 -0.12561 -0.03190 0.00000 -0.06526 -0.06466 -0.19027 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.06505 0.01752 0.00000 0.03591 0.03554 3.10059 D29 -3.06505 -0.01752 0.00000 -0.03591 -0.03554 -3.10059 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.12090 0.03086 0.00000 0.06306 0.06261 0.18351 D32 2.49283 0.01345 0.00000 0.02851 0.02966 2.52248 D33 -1.77978 0.00380 0.00000 0.01308 0.01317 -1.76661 D34 3.07700 0.01430 0.00000 0.02810 0.02763 3.10463 D35 -0.83425 -0.00311 0.00000 -0.00645 -0.00533 -0.83958 D36 1.17633 -0.01276 0.00000 -0.02188 -0.02182 1.15451 D37 3.06951 0.01467 0.00000 0.02862 0.02811 3.09762 D38 0.12561 0.03190 0.00000 0.06526 0.06466 0.19027 D39 0.00815 -0.00369 0.00000 -0.00901 -0.00914 -0.00099 D40 -2.93576 0.01354 0.00000 0.02763 0.02741 -2.90834 D41 -2.49283 -0.01345 0.00000 -0.02851 -0.02966 -2.52248 D42 1.77978 -0.00380 0.00000 -0.01308 -0.01317 1.76661 D43 -0.12090 -0.03086 0.00000 -0.06306 -0.06261 -0.18351 D44 0.83425 0.00311 0.00000 0.00645 0.00533 0.83958 D45 -1.17633 0.01276 0.00000 0.02188 0.02182 -1.15451 D46 -3.07700 -0.01430 0.00000 -0.02810 -0.02763 -3.10463 D47 0.85136 0.00253 0.00000 -0.02456 -0.02649 0.82487 D48 2.85514 -0.00462 0.00000 -0.03113 -0.03255 2.82259 D49 -1.52123 0.02536 0.00000 0.02378 0.02250 -1.49873 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.32482 0.02576 0.00000 0.06495 0.06660 -2.25822 D52 1.97307 0.01313 0.00000 0.03551 0.03611 2.00918 D53 2.32482 -0.02576 0.00000 -0.06495 -0.06660 2.25822 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.98530 -0.01263 0.00000 -0.02944 -0.03048 -2.01578 D56 -1.97307 -0.01313 0.00000 -0.03551 -0.03611 -2.00918 D57 1.98530 0.01263 0.00000 0.02944 0.03048 2.01578 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.85136 -0.00253 0.00000 0.02456 0.02649 -0.82487 D60 1.52123 -0.02536 0.00000 -0.02378 -0.02250 1.49873 D61 -2.85514 0.00462 0.00000 0.03113 0.03255 -2.82259 Item Value Threshold Converged? Maximum Force 0.100799 0.000450 NO RMS Force 0.026786 0.000300 NO Maximum Displacement 0.631718 0.001800 NO RMS Displacement 0.165290 0.001200 NO Predicted change in Energy=-1.475196D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517551 -1.284974 -1.149146 2 8 0 -0.138154 -2.035304 0.000000 3 6 0 -0.517551 -1.284974 1.149146 4 6 0 -1.159777 -0.021728 0.694413 5 6 0 -1.159777 -0.021728 -0.694413 6 1 0 -1.638688 0.717360 1.376875 7 1 0 -1.638688 0.717360 -1.376875 8 8 0 -0.292513 -1.825321 2.227048 9 8 0 -0.292513 -1.825321 -2.227048 10 6 0 1.503558 0.319964 0.718665 11 6 0 0.653604 1.124739 1.388388 12 1 0 2.237925 -0.320369 1.231563 13 1 0 0.666305 1.169942 2.489092 14 6 0 1.503558 0.319964 -0.718665 15 6 0 0.653604 1.124739 -1.388388 16 1 0 2.237925 -0.320369 -1.231563 17 1 0 0.666305 1.169942 -2.489092 18 6 0 -0.125364 2.178776 -0.751991 19 1 0 -1.097077 2.228358 -1.259858 20 1 0 0.403075 3.155426 -0.968667 21 6 0 -0.125364 2.178776 0.751991 22 1 0 -1.097077 2.228358 1.259858 23 1 0 0.403075 3.155426 0.968667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423894 0.000000 3 C 2.298292 1.423894 0.000000 4 C 2.325286 2.362289 1.488297 0.000000 5 C 1.488297 2.362289 2.325286 1.388825 0.000000 6 H 3.412781 3.424113 2.306112 1.114164 2.250742 7 H 2.306112 3.424113 3.412781 2.250742 1.114164 8 O 3.426559 2.242245 1.226577 2.520728 3.541190 9 O 1.226577 2.242245 3.426559 3.541190 2.520728 10 C 3.185816 2.959558 2.616490 2.685273 3.034286 11 C 3.690176 3.541239 2.689899 2.254847 2.990116 12 H 3.767080 3.178601 2.920600 3.452839 3.917008 13 H 4.545867 4.137190 3.037035 2.824098 3.858673 14 C 2.616490 2.959558 3.185816 3.034286 2.685273 15 C 2.689899 3.541239 3.690176 2.990116 2.254847 16 H 2.920600 3.178601 3.767080 3.917008 3.452839 17 H 3.037035 4.137190 4.545867 3.858673 2.824098 18 C 3.508433 4.280668 3.970603 2.829188 2.432188 19 H 3.562528 4.548141 4.299145 2.980938 2.320893 20 H 4.538423 5.308006 5.004982 3.911860 3.551342 21 C 3.970603 4.280668 3.508433 2.432188 2.829188 22 H 4.299145 4.548141 3.562528 2.320893 2.980938 23 H 5.004982 5.308006 4.538423 3.551342 3.911860 6 7 8 9 10 6 H 0.000000 7 H 2.753750 0.000000 8 O 3.000035 4.611473 0.000000 9 O 4.611473 3.000035 4.454097 0.000000 10 C 3.234946 3.797752 3.178575 4.062677 0.000000 11 C 2.328238 3.614863 3.209570 4.761236 1.348560 12 H 4.015735 4.786331 3.107892 4.542025 1.101084 13 H 2.599010 4.523663 3.155883 5.668590 2.134916 14 C 3.797752 3.234946 4.062677 3.178575 1.437330 15 C 3.614863 2.328238 4.761236 3.209570 2.410344 16 H 4.786331 4.015735 4.542025 3.107892 2.180072 17 H 4.523663 2.599010 5.668590 3.155883 3.422450 18 C 2.992984 2.194622 4.993536 4.270425 2.876004 19 H 3.086878 1.609394 5.407231 4.244419 3.784154 20 H 3.951523 3.206181 5.958547 5.184131 3.478218 21 C 2.194622 2.992984 4.270425 4.993536 2.471777 22 H 1.609394 3.086878 4.244419 5.407231 3.270804 23 H 3.206181 3.951523 5.184131 5.958547 3.051789 11 12 13 14 15 11 C 0.000000 12 H 2.150117 0.000000 13 H 1.101706 2.504475 0.000000 14 C 2.410344 2.180072 3.422450 0.000000 15 C 2.776775 3.385639 3.877764 1.348560 0.000000 16 H 3.385639 2.463127 4.305147 1.101084 2.150117 17 H 3.877764 4.305147 4.978185 2.134916 1.101706 18 C 2.509782 3.970560 3.485557 2.471777 1.456979 19 H 3.360962 4.881130 4.276025 3.270804 2.073495 20 H 3.121244 4.504314 3.995940 3.051789 2.088689 21 C 1.456979 3.472874 2.159169 2.876004 2.509782 22 H 2.073495 4.197505 2.395993 3.784154 3.360962 23 H 2.088689 3.939155 2.514584 3.478218 3.121244 16 17 18 19 20 16 H 0.000000 17 H 2.504475 0.000000 18 C 3.472874 2.159169 0.000000 19 H 4.197505 2.395993 1.097549 0.000000 20 H 3.939155 2.514584 1.131390 1.787374 0.000000 21 C 3.970560 3.485557 1.503981 2.234775 2.047866 22 H 4.881130 4.276025 2.234775 2.519716 2.841872 23 H 4.504314 3.995940 2.047866 2.841872 1.937334 21 22 23 21 C 0.000000 22 H 1.097549 0.000000 23 H 1.131390 1.787374 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 0.288250 -1.315222 1.149146 2 8 0 -0.216302 -1.987803 0.000000 3 6 0 0.288250 -1.315222 -1.149146 4 6 0 1.141133 -0.183483 -0.694413 5 6 0 1.141133 -0.183483 0.694413 6 1 0 1.741710 0.460656 -1.376875 7 1 0 1.741710 0.460656 1.376875 8 8 0 -0.027658 -1.807989 -2.227048 9 8 0 -0.027658 -1.807989 2.227048 10 6 0 -1.421661 0.617887 -0.718665 11 6 0 -0.444272 1.261933 -1.388388 12 1 0 -2.256532 0.115581 -1.231563 13 1 0 -0.448887 1.308659 -2.489092 14 6 0 -1.421661 0.617887 0.718665 15 6 0 -0.444272 1.261933 1.388388 16 1 0 -2.256532 0.115581 1.231563 17 1 0 -0.448887 1.308659 2.489092 18 6 0 0.506734 2.163806 0.751991 19 1 0 1.472182 2.043000 1.259858 20 1 0 0.156897 3.217708 0.968667 21 6 0 0.506734 2.163806 -0.751991 22 1 0 1.472182 2.043000 -1.259858 23 1 0 0.156897 3.217708 -0.968667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234897 0.9784139 0.7212543 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 476.8168624395 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998651 0.000000 0.000000 0.051934 Ang= 5.95 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=8.31D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.100754808786E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 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 -0.001835015 -0.018468628 -0.000652294 2 8 -0.006576888 0.012960593 0.000000000 3 6 -0.001835015 -0.018468628 0.000652294 4 6 -0.027034169 -0.022343947 -0.019243266 5 6 -0.027034169 -0.022343947 0.019243266 6 1 -0.007399367 -0.028330327 -0.004868383 7 1 -0.007399367 -0.028330327 0.004868383 8 8 -0.003090726 0.008233192 -0.012135697 9 8 -0.003090726 0.008233192 0.012135697 10 6 0.020013031 -0.000868893 -0.008252964 11 6 0.027682311 0.001066784 0.020922307 12 1 -0.002972503 -0.003106694 0.001081974 13 1 -0.002130134 -0.004788070 0.002894897 14 6 0.020013031 -0.000868893 0.008252964 15 6 0.027682311 0.001066784 -0.020922307 16 1 -0.002972503 -0.003106694 -0.001081974 17 1 -0.002130134 -0.004788070 -0.002894897 18 6 0.016980816 0.041047760 0.001959599 19 1 -0.016393997 0.017620334 0.001160008 20 1 -0.000531801 0.003458192 -0.013017413 21 6 0.016980816 0.041047760 -0.001959599 22 1 -0.016393997 0.017620334 -0.001160008 23 1 -0.000531801 0.003458192 0.013017413 ------------------------------------------------------------------- Cartesian Forces: Max 0.041047760 RMS 0.014867570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049243831 RMS 0.010248265 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= -6.79D-02 DEPred=-1.48D-01 R= 4.60D-01 Trust test= 4.60D-01 RLast= 5.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.372 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22965. Iteration 1 RMS(Cart)= 0.16867681 RMS(Int)= 0.01159307 Iteration 2 RMS(Cart)= 0.01503567 RMS(Int)= 0.00379448 Iteration 3 RMS(Cart)= 0.00040835 RMS(Int)= 0.00379043 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00379043 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00379043 Iteration 1 RMS(Cart)= 0.00099940 RMS(Int)= 0.00012948 Iteration 2 RMS(Cart)= 0.00007602 RMS(Int)= 0.00013395 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00013464 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00013469 ClnCor: largest displacement from symmetrization is 2.97D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69077 -0.01077 0.01459 0.00000 0.01293 2.70370 R2 2.81247 -0.00141 0.03317 0.00000 0.03380 2.84627 R3 2.31789 -0.01486 0.00056 0.00000 0.00056 2.31846 R4 2.69077 -0.01077 0.01459 0.00000 0.01293 2.70370 R5 2.81247 -0.00141 0.03317 0.00000 0.03380 2.84627 R6 2.31789 -0.01486 0.00056 0.00000 0.00056 2.31846 R7 2.62450 -0.01444 0.02517 0.00000 0.02996 2.65446 R8 2.10547 -0.00165 0.05497 0.00000 0.05513 2.16060 R9 4.26104 0.04924 0.00000 0.00000 0.00000 4.26104 R10 2.10547 -0.00165 0.05497 0.00000 0.05513 2.16060 R11 4.26104 0.04924 0.00000 0.00000 0.00000 4.26104 R12 3.04131 0.02877 0.06511 0.00000 0.06188 3.10319 R13 3.04131 0.02877 0.06511 0.00000 0.06188 3.10319 R14 2.54841 0.01487 0.01345 0.00000 0.01304 2.56145 R15 2.08075 0.00033 0.00312 0.00000 0.00312 2.08386 R16 2.71616 -0.00363 -0.03109 0.00000 -0.03195 2.68421 R17 2.08192 0.00267 0.00332 0.00000 0.00332 2.08524 R18 2.75329 0.02752 -0.03965 0.00000 -0.03951 2.71378 R19 2.54841 0.01487 0.01345 0.00000 0.01304 2.56145 R20 2.08075 0.00033 0.00312 0.00000 0.00312 2.08386 R21 2.08192 0.00267 0.00332 0.00000 0.00332 2.08524 R22 2.75329 0.02752 -0.03965 0.00000 -0.03951 2.71378 R23 2.07407 0.01708 -0.06013 0.00000 -0.06354 2.01053 R24 2.13802 0.00523 0.01233 0.00000 0.01233 2.15035 R25 2.84211 0.01705 0.01450 0.00000 0.01261 2.85473 R26 2.07407 0.01708 -0.06013 0.00000 -0.06354 2.01053 R27 2.13802 0.00523 0.01233 0.00000 0.01233 2.15035 A1 1.89196 -0.00015 -0.01109 0.00000 -0.00996 1.88199 A2 2.01329 0.00217 0.00955 0.00000 0.00681 2.02010 A3 2.37690 -0.00207 0.00027 0.00000 -0.00177 2.37512 A4 1.87826 0.00067 0.01902 0.00000 0.01949 1.89775 A5 1.89196 -0.00015 -0.01109 0.00000 -0.00996 1.88199 A6 2.01329 0.00217 0.00955 0.00000 0.00681 2.02010 A7 2.37690 -0.00207 0.00027 0.00000 -0.00177 2.37512 A8 1.88130 -0.00019 0.00158 0.00000 0.00022 1.88152 A9 2.16685 0.00508 0.06212 0.00000 0.05085 2.21770 A10 2.23006 -0.00549 -0.06982 0.00000 -0.07122 2.15884 A11 1.88130 -0.00019 0.00158 0.00000 0.00022 1.88152 A12 2.16685 0.00508 0.06212 0.00000 0.05085 2.21770 A13 2.23006 -0.00549 -0.06982 0.00000 -0.07122 2.15884 A14 2.01929 0.01640 0.18627 0.00000 0.18971 2.20900 A15 2.01929 0.01640 0.18627 0.00000 0.18971 2.20900 A16 2.13657 -0.00073 0.00904 0.00000 0.00904 2.14561 A17 2.09050 -0.00044 -0.01719 0.00000 -0.01873 2.07176 A18 2.05535 0.00151 0.01046 0.00000 0.01046 2.06581 A19 2.10993 -0.00435 -0.01653 0.00000 -0.01715 2.09277 A20 2.15529 0.00542 0.02176 0.00000 0.02121 2.17650 A21 1.99641 -0.00109 -0.01271 0.00000 -0.01277 1.98364 A22 2.09050 -0.00044 -0.01719 0.00000 -0.01873 2.07176 A23 2.05535 0.00151 0.01046 0.00000 0.01046 2.06581 A24 2.13657 -0.00073 0.00904 0.00000 0.00904 2.14561 A25 2.10993 -0.00435 -0.01653 0.00000 -0.01715 2.09277 A26 2.15529 0.00542 0.02176 0.00000 0.02121 2.17650 A27 1.99641 -0.00109 -0.01271 0.00000 -0.01277 1.98364 A28 1.87959 0.00187 -0.05763 0.00000 -0.06255 1.81705 A29 1.86620 0.00051 0.01840 0.00000 0.02105 1.88725 A30 2.02283 -0.00644 -0.01461 0.00000 -0.01649 2.00633 A31 1.86075 -0.00105 -0.00156 0.00000 -0.00337 1.85738 A32 2.05187 -0.00637 0.02276 0.00000 0.02563 2.07749 A33 1.76350 0.01328 0.04618 0.00000 0.04408 1.80758 A34 1.86416 -0.00035 -0.03132 0.00000 -0.04018 1.82398 A35 2.02283 -0.00644 -0.01461 0.00000 -0.01649 2.00633 A36 1.87959 0.00187 -0.05763 0.00000 -0.06255 1.81705 A37 1.86620 0.00051 0.01840 0.00000 0.02105 1.88725 A38 2.05187 -0.00637 0.02276 0.00000 0.02563 2.07749 A39 1.76350 0.01328 0.04618 0.00000 0.04408 1.80758 A40 1.86075 -0.00105 -0.00156 0.00000 -0.00337 1.85738 A41 1.86416 -0.00035 -0.03132 0.00000 -0.04018 1.82398 D1 -0.00220 0.00149 -0.00500 0.00000 -0.00250 -0.00469 D2 -3.10279 0.00237 0.05018 0.00000 0.05467 -3.04813 D3 0.00136 -0.00092 0.00311 0.00000 0.00151 0.00287 D4 -3.04033 0.00545 0.12640 0.00000 0.13577 -2.90456 D5 3.08943 -0.00191 -0.06894 0.00000 -0.07258 3.01684 D6 0.04774 0.00446 0.05435 0.00000 0.06167 0.10941 D7 0.00220 -0.00149 0.00500 0.00000 0.00250 0.00469 D8 3.10279 -0.00237 -0.05018 0.00000 -0.05467 3.04813 D9 -0.00136 0.00092 -0.00311 0.00000 -0.00151 -0.00287 D10 3.04033 -0.00545 -0.12640 0.00000 -0.13577 2.90456 D11 -3.08943 0.00191 0.06894 0.00000 0.07258 -3.01684 D12 -0.04774 -0.00446 -0.05435 0.00000 -0.06167 -0.10941 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.03698 -0.00587 -0.12913 0.00000 -0.11979 2.91719 D15 -3.03698 0.00587 0.12913 0.00000 0.11979 -2.91719 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.18616 0.00791 0.24875 0.00000 0.24020 2.42637 D18 -1.07586 0.00073 0.10010 0.00000 0.09190 -0.98396 D19 -2.18616 -0.00791 -0.24875 0.00000 -0.24020 -2.42637 D20 1.07586 -0.00073 -0.10010 0.00000 -0.09190 0.98396 D21 -0.31801 -0.00109 0.03717 0.00000 0.02709 -0.29091 D22 0.31801 0.00109 -0.03717 0.00000 -0.02709 0.29091 D23 0.00099 -0.00037 0.01123 0.00000 0.01162 0.01261 D24 2.90834 -0.00063 -0.03371 0.00000 -0.03306 2.87529 D25 -3.09762 -0.00984 -0.03457 0.00000 -0.03306 -3.13068 D26 -0.19027 -0.01011 -0.07951 0.00000 -0.07774 -0.26801 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.10059 0.00899 0.04371 0.00000 0.04262 -3.13997 D29 -3.10059 -0.00899 -0.04371 0.00000 -0.04262 3.13997 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.18351 0.00921 0.07699 0.00000 0.07557 0.25908 D32 2.52248 -0.00399 0.03647 0.00000 0.04008 2.56257 D33 -1.76661 -0.00406 0.01619 0.00000 0.01634 -1.75027 D34 3.10463 0.00849 0.03397 0.00000 0.03246 3.13709 D35 -0.83958 -0.00471 -0.00656 0.00000 -0.00303 -0.84261 D36 1.15451 -0.00479 -0.02683 0.00000 -0.02677 1.12774 D37 3.09762 0.00984 0.03457 0.00000 0.03306 3.13068 D38 0.19027 0.01011 0.07951 0.00000 0.07774 0.26801 D39 -0.00099 0.00037 -0.01123 0.00000 -0.01162 -0.01261 D40 -2.90834 0.00063 0.03371 0.00000 0.03306 -2.87529 D41 -2.52248 0.00399 -0.03647 0.00000 -0.04008 -2.56257 D42 1.76661 0.00406 -0.01619 0.00000 -0.01634 1.75027 D43 -0.18351 -0.00921 -0.07699 0.00000 -0.07557 -0.25908 D44 0.83958 0.00471 0.00656 0.00000 0.00303 0.84261 D45 -1.15451 0.00479 0.02683 0.00000 0.02677 -1.12774 D46 -3.10463 -0.00849 -0.03397 0.00000 -0.03246 -3.13709 D47 0.82487 -0.00637 -0.03257 0.00000 -0.03717 0.78770 D48 2.82259 -0.00541 -0.04003 0.00000 -0.04318 2.77941 D49 -1.49873 0.00703 0.02767 0.00000 0.02498 -1.47376 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.25822 0.01076 0.08189 0.00000 0.08604 -2.17218 D52 2.00918 0.00609 0.04441 0.00000 0.04569 2.05487 D53 2.25822 -0.01076 -0.08189 0.00000 -0.08604 2.17218 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.01578 -0.00466 -0.03748 0.00000 -0.04035 -2.05613 D56 -2.00918 -0.00609 -0.04441 0.00000 -0.04569 -2.05487 D57 2.01578 0.00466 0.03748 0.00000 0.04035 2.05613 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.82487 0.00637 0.03257 0.00000 0.03717 -0.78770 D60 1.49873 -0.00703 -0.02767 0.00000 -0.02498 1.47376 D61 -2.82259 0.00541 0.04003 0.00000 0.04318 -2.77941 Item Value Threshold Converged? Maximum Force 0.026822 0.000450 NO RMS Force 0.008087 0.000300 NO Maximum Displacement 0.576154 0.001800 NO RMS Displacement 0.172597 0.001200 NO Predicted change in Energy=-7.506945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619781 -1.534243 -1.162846 2 8 0 -0.407068 -2.340192 0.000000 3 6 0 -0.619781 -1.534243 1.162846 4 6 0 -0.992240 -0.149400 0.702339 5 6 0 -0.992240 -0.149400 -0.702339 6 1 0 -1.437539 0.691234 1.336585 7 1 0 -1.437539 0.691234 -1.336585 8 8 0 -0.570525 -2.125044 2.236974 9 8 0 -0.570525 -2.125044 -2.236974 10 6 0 1.557562 0.475055 0.710211 11 6 0 0.652186 1.245625 1.361205 12 1 0 2.295497 -0.155070 1.234058 13 1 0 0.641275 1.268613 2.464373 14 6 0 1.557562 0.475055 -0.710211 15 6 0 0.652186 1.245625 -1.361205 16 1 0 2.295497 -0.155070 -1.234058 17 1 0 0.641275 1.268613 -2.464373 18 6 0 -0.107684 2.302893 -0.755328 19 1 0 -1.037709 2.282627 -1.271642 20 1 0 0.386911 3.292326 -1.022253 21 6 0 -0.107684 2.302893 0.755328 22 1 0 -1.037709 2.282627 1.271642 23 1 0 0.386911 3.292326 1.022253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430738 0.000000 3 C 2.325692 1.430738 0.000000 4 C 2.352750 2.373874 1.506181 0.000000 5 C 1.506181 2.373874 2.352750 1.404678 0.000000 6 H 3.445087 3.469564 2.377322 1.143339 2.249926 7 H 2.377322 3.469564 3.445087 2.249926 1.143339 8 O 3.451122 2.253233 1.226875 2.536951 3.566592 9 O 1.226875 2.253233 3.451122 3.566592 2.536951 10 C 3.505202 3.505680 2.997162 2.625166 2.981063 11 C 3.964391 3.979068 3.063480 2.254847 2.984702 12 H 4.018222 3.688023 3.225838 3.330461 3.815610 13 H 4.754259 4.493955 3.337699 2.789963 3.834996 14 C 2.997162 3.505680 3.505202 2.981063 2.625166 15 C 3.063480 3.979068 3.964391 2.984702 2.254847 16 H 3.225838 3.688023 4.018222 3.815610 3.330461 17 H 3.337699 4.493955 4.754259 3.834996 2.789963 18 C 3.892547 4.713638 4.320329 2.986800 2.607486 19 H 3.841223 4.835828 4.546415 3.132638 2.498184 20 H 4.932439 5.779330 5.392944 4.089223 3.721542 21 C 4.320329 4.713638 3.892547 2.607486 2.986800 22 H 4.546415 4.835828 3.841223 2.498184 3.132638 23 H 5.392944 5.779330 4.932439 3.721542 4.089223 6 7 8 9 10 6 H 0.000000 7 H 2.673170 0.000000 8 O 3.081207 4.631788 0.000000 9 O 4.631788 3.081207 4.473947 0.000000 10 C 3.067525 3.634108 3.690566 4.469359 0.000000 11 C 2.162154 3.457220 3.690990 5.079697 1.355462 12 H 3.829138 4.610856 3.619491 4.913546 1.102734 13 H 2.434490 4.370596 3.610690 5.923515 2.132229 14 C 3.634108 3.067525 4.469359 3.690566 1.420422 15 C 3.457220 2.162154 5.079697 3.690990 2.388356 16 H 4.610856 3.829138 4.913546 3.619491 2.172968 17 H 4.370596 2.434490 5.923515 3.610690 3.398132 18 C 2.956698 2.168829 5.364207 4.692134 2.874342 19 H 3.081435 1.642137 5.652982 4.536264 3.732357 20 H 3.957071 3.192664 6.394305 5.633838 3.508400 21 C 2.168829 2.956698 4.692134 5.364207 2.473069 22 H 1.642137 3.081435 4.536264 5.652982 3.212157 23 H 3.192664 3.957071 5.633838 6.394305 3.066726 11 12 13 14 15 11 C 0.000000 12 H 2.163003 0.000000 13 H 1.103461 2.505394 0.000000 14 C 2.388356 2.172968 3.398132 0.000000 15 C 2.722409 3.376064 3.825662 1.355462 0.000000 16 H 3.376064 2.468116 4.294382 1.102734 2.163003 17 H 3.825662 4.294382 4.928745 2.132229 1.103461 18 C 2.484940 3.971715 3.463690 2.473069 1.436072 19 H 3.295906 4.830234 4.219599 3.212157 1.984727 20 H 3.152812 4.540725 4.039390 3.066726 2.091469 21 C 1.436072 3.470741 2.133426 2.874342 2.484940 22 H 1.984727 4.129654 2.295608 3.732357 3.295906 23 H 2.091469 3.946150 2.497964 3.508400 3.152812 16 17 18 19 20 16 H 0.000000 17 H 2.505394 0.000000 18 C 3.470741 2.133426 0.000000 19 H 4.129654 2.295608 1.063925 0.000000 20 H 3.946150 2.497964 1.137915 1.763867 0.000000 21 C 3.971715 3.463690 1.510656 2.230239 2.093656 22 H 4.830234 4.219599 2.230239 2.543283 2.882878 23 H 4.540725 4.039390 2.093656 2.882878 2.044506 21 22 23 21 C 0.000000 22 H 1.063925 0.000000 23 H 1.137915 1.763867 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 0.195880 -1.525549 1.162846 2 8 0 -0.210338 -2.253414 0.000000 3 6 0 0.195880 -1.525549 -1.162846 4 6 0 0.900617 -0.276604 -0.702339 5 6 0 0.900617 -0.276604 0.702339 6 1 0 1.540748 0.427092 -1.336585 7 1 0 1.540748 0.427092 1.336585 8 8 0 0.001432 -2.085605 -2.236974 9 8 0 0.001432 -2.085605 2.236974 10 6 0 -1.414198 0.961568 -0.710211 11 6 0 -0.345807 1.483129 -1.361205 12 1 0 -2.285512 0.534465 -1.234058 13 1 0 -0.329528 1.502686 -2.464373 14 6 0 -1.414198 0.961568 0.710211 15 6 0 -0.345807 1.483129 1.361205 16 1 0 -2.285512 0.534465 1.234058 17 1 0 -0.329528 1.502686 2.464373 18 6 0 0.652843 2.318542 0.755328 19 1 0 1.548693 2.067925 1.271642 20 1 0 0.419487 3.399813 1.022253 21 6 0 0.652843 2.318542 -0.755328 22 1 0 1.548693 2.067925 -1.271642 23 1 0 0.419487 3.399813 -1.022253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581438 0.8138386 0.6184833 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 465.7057467459 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 0.000000 0.000000 0.029191 Ang= 3.35 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=7.51D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.833874471704E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9998 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 -0.010240889 -0.002333234 0.011797206 2 8 -0.001623695 0.021033139 0.000000000 3 6 -0.010240889 -0.002333234 -0.011797206 4 6 -0.024305619 -0.012676719 -0.024950889 5 6 -0.024305619 -0.012676719 0.024950889 6 1 -0.001556630 -0.044722296 -0.009528579 7 1 -0.001556630 -0.044722296 0.009528579 8 8 0.002612750 0.012331836 -0.018244879 9 8 0.002612750 0.012331836 0.018244879 10 6 0.015360115 -0.001493311 0.005947149 11 6 0.049872680 -0.017531812 0.032920351 12 1 -0.004018190 -0.001300499 0.001107807 13 1 -0.001155426 -0.005499432 0.003610162 14 6 0.015360115 -0.001493311 -0.005947149 15 6 0.049872680 -0.017531812 -0.032920351 16 1 -0.004018190 -0.001300499 -0.001107807 17 1 -0.001155426 -0.005499432 -0.003610162 18 6 0.020951739 0.046299492 0.022379409 19 1 -0.045489224 0.017195940 -0.007134907 20 1 -0.001219458 -0.000786534 -0.006320496 21 6 0.020951739 0.046299492 -0.022379409 22 1 -0.045489224 0.017195940 0.007134907 23 1 -0.001219458 -0.000786534 0.006320496 ------------------------------------------------------------------- Cartesian Forces: Max 0.049872680 RMS 0.020279274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061844322 RMS 0.013920442 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 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55758. Iteration 1 RMS(Cart)= 0.08768888 RMS(Int)= 0.00327606 Iteration 2 RMS(Cart)= 0.00649374 RMS(Int)= 0.00047748 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00047741 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047741 Iteration 1 RMS(Cart)= 0.00011770 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001554 ClnCor: largest displacement from symmetrization is 2.63D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70370 -0.02454 -0.00721 0.00000 -0.00701 2.69669 R2 2.84627 -0.02318 -0.01884 0.00000 -0.01892 2.82735 R3 2.31846 -0.02181 -0.00031 0.00000 -0.00031 2.31814 R4 2.70370 -0.02454 -0.00721 0.00000 -0.00701 2.69669 R5 2.84627 -0.02318 -0.01884 0.00000 -0.01892 2.82735 R6 2.31846 -0.02181 -0.00031 0.00000 -0.00031 2.31814 R7 2.65446 -0.03034 -0.01670 0.00000 -0.01731 2.63715 R8 2.16060 -0.02962 -0.03074 0.00000 -0.03084 2.12976 R9 4.26104 0.03652 0.00000 0.00000 0.00000 4.26104 R10 2.16060 -0.02962 -0.03074 0.00000 -0.03084 2.12976 R11 4.26104 0.03652 0.00000 0.00000 0.00000 4.26104 R12 3.10319 0.01568 -0.03450 0.00000 -0.03413 3.06906 R13 3.10319 0.01568 -0.03450 0.00000 -0.03413 3.06906 R14 2.56145 0.01190 -0.00727 0.00000 -0.00722 2.55423 R15 2.08386 -0.00142 -0.00174 0.00000 -0.00174 2.08213 R16 2.68421 0.01274 0.01782 0.00000 0.01792 2.70212 R17 2.08524 0.00351 -0.00185 0.00000 -0.00185 2.08339 R18 2.71378 0.06184 0.02203 0.00000 0.02205 2.73583 R19 2.56145 0.01190 -0.00727 0.00000 -0.00722 2.55423 R20 2.08386 -0.00142 -0.00174 0.00000 -0.00174 2.08213 R21 2.08524 0.00351 -0.00185 0.00000 -0.00185 2.08339 R22 2.71378 0.06184 0.02203 0.00000 0.02205 2.73583 R23 2.01053 0.04951 0.03543 0.00000 0.03585 2.04638 R24 2.15035 0.00027 -0.00688 0.00000 -0.00688 2.14347 R25 2.85473 0.01050 -0.00703 0.00000 -0.00677 2.84796 R26 2.01053 0.04951 0.03543 0.00000 0.03585 2.04638 R27 2.15035 0.00027 -0.00688 0.00000 -0.00688 2.14347 A1 1.88199 0.00474 0.00556 0.00000 0.00543 1.88743 A2 2.02010 -0.00124 -0.00380 0.00000 -0.00344 2.01666 A3 2.37512 -0.00315 0.00099 0.00000 0.00128 2.37640 A4 1.89775 -0.00707 -0.01086 0.00000 -0.01094 1.88680 A5 1.88199 0.00474 0.00556 0.00000 0.00543 1.88743 A6 2.02010 -0.00124 -0.00380 0.00000 -0.00344 2.01666 A7 2.37512 -0.00315 0.00099 0.00000 0.00128 2.37640 A8 1.88152 -0.00120 -0.00012 0.00000 0.00004 1.88156 A9 2.21770 -0.00790 -0.02836 0.00000 -0.02702 2.19068 A10 2.15884 0.00850 0.03971 0.00000 0.04015 2.19899 A11 1.88152 -0.00120 -0.00012 0.00000 0.00004 1.88156 A12 2.21770 -0.00790 -0.02836 0.00000 -0.02702 2.19068 A13 2.15884 0.00850 0.03971 0.00000 0.04015 2.19899 A14 2.20900 -0.00694 -0.10578 0.00000 -0.10628 2.10272 A15 2.20900 -0.00694 -0.10578 0.00000 -0.10628 2.10272 A16 2.14561 -0.00339 -0.00504 0.00000 -0.00504 2.14057 A17 2.07176 0.00255 0.01045 0.00000 0.01064 2.08241 A18 2.06581 0.00083 -0.00583 0.00000 -0.00583 2.05998 A19 2.09277 -0.00357 0.00956 0.00000 0.00964 2.10241 A20 2.17650 0.00163 -0.01183 0.00000 -0.01175 2.16475 A21 1.98364 0.00213 0.00712 0.00000 0.00713 1.99077 A22 2.07176 0.00255 0.01045 0.00000 0.01064 2.08241 A23 2.06581 0.00083 -0.00583 0.00000 -0.00583 2.05998 A24 2.14561 -0.00339 -0.00504 0.00000 -0.00504 2.14057 A25 2.09277 -0.00357 0.00956 0.00000 0.00964 2.10241 A26 2.17650 0.00163 -0.01183 0.00000 -0.01175 2.16475 A27 1.98364 0.00213 0.00712 0.00000 0.00713 1.99077 A28 1.81705 0.01292 0.03487 0.00000 0.03545 1.85250 A29 1.88725 -0.00249 -0.01174 0.00000 -0.01206 1.87520 A30 2.00633 -0.00550 0.00920 0.00000 0.00943 2.01577 A31 1.85738 -0.00088 0.00188 0.00000 0.00213 1.85950 A32 2.07749 -0.01326 -0.01429 0.00000 -0.01457 2.06292 A33 1.80758 0.00947 -0.02458 0.00000 -0.02432 1.78326 A34 1.82398 -0.00241 0.02240 0.00000 0.02345 1.84743 A35 2.00633 -0.00550 0.00920 0.00000 0.00943 2.01577 A36 1.81705 0.01292 0.03487 0.00000 0.03545 1.85250 A37 1.88725 -0.00249 -0.01174 0.00000 -0.01206 1.87520 A38 2.07749 -0.01326 -0.01429 0.00000 -0.01457 2.06292 A39 1.80758 0.00947 -0.02458 0.00000 -0.02432 1.78326 A40 1.85738 -0.00088 0.00188 0.00000 0.00213 1.85950 A41 1.82398 -0.00241 0.02240 0.00000 0.02345 1.84743 D1 -0.00469 0.00233 0.00139 0.00000 0.00106 -0.00364 D2 -3.04813 -0.00034 -0.03048 0.00000 -0.03109 -3.07921 D3 0.00287 -0.00142 -0.00084 0.00000 -0.00063 0.00224 D4 -2.90456 -0.00004 -0.07570 0.00000 -0.07695 -2.98151 D5 3.01684 0.00241 0.04047 0.00000 0.04096 3.05780 D6 0.10941 0.00379 -0.03439 0.00000 -0.03536 0.07405 D7 0.00469 -0.00233 -0.00139 0.00000 -0.00106 0.00364 D8 3.04813 0.00034 0.03048 0.00000 0.03109 3.07921 D9 -0.00287 0.00142 0.00084 0.00000 0.00063 -0.00224 D10 2.90456 0.00004 0.07570 0.00000 0.07695 2.98151 D11 -3.01684 -0.00241 -0.04047 0.00000 -0.04096 -3.05780 D12 -0.10941 -0.00379 0.03439 0.00000 0.03536 -0.07405 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.91719 -0.00397 0.06679 0.00000 0.06561 2.98280 D15 -2.91719 0.00397 -0.06679 0.00000 -0.06561 -2.98280 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.42637 -0.00766 -0.13393 0.00000 -0.13290 2.29346 D18 -0.98396 -0.01092 -0.05124 0.00000 -0.05021 -1.03417 D19 -2.42637 0.00766 0.13393 0.00000 0.13290 -2.29346 D20 0.98396 0.01092 0.05124 0.00000 0.05021 1.03417 D21 -0.29091 -0.01072 -0.01511 0.00000 -0.01388 -0.30479 D22 0.29091 0.01072 0.01511 0.00000 0.01388 0.30479 D23 0.01261 -0.00075 -0.00648 0.00000 -0.00653 0.00608 D24 2.87529 0.00042 0.01843 0.00000 0.01835 2.89363 D25 -3.13068 -0.00803 0.01843 0.00000 0.01824 -3.11245 D26 -0.26801 -0.00686 0.04335 0.00000 0.04311 -0.22489 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13997 0.00694 -0.02377 0.00000 -0.02362 3.11959 D29 3.13997 -0.00694 0.02377 0.00000 0.02362 -3.11959 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.25908 0.00557 -0.04213 0.00000 -0.04195 0.21713 D32 2.56257 -0.00532 -0.02235 0.00000 -0.02283 2.53973 D33 -1.75027 -0.00138 -0.00911 0.00000 -0.00912 -1.75940 D34 3.13709 0.00587 -0.01810 0.00000 -0.01790 3.11919 D35 -0.84261 -0.00503 0.00169 0.00000 0.00122 -0.84139 D36 1.12774 -0.00109 0.01493 0.00000 0.01493 1.14266 D37 3.13068 0.00803 -0.01843 0.00000 -0.01824 3.11245 D38 0.26801 0.00686 -0.04335 0.00000 -0.04311 0.22489 D39 -0.01261 0.00075 0.00648 0.00000 0.00653 -0.00608 D40 -2.87529 -0.00042 -0.01843 0.00000 -0.01835 -2.89363 D41 -2.56257 0.00532 0.02235 0.00000 0.02283 -2.53973 D42 1.75027 0.00138 0.00911 0.00000 0.00912 1.75940 D43 -0.25908 -0.00557 0.04213 0.00000 0.04195 -0.21713 D44 0.84261 0.00503 -0.00169 0.00000 -0.00122 0.84139 D45 -1.12774 0.00109 -0.01493 0.00000 -0.01493 -1.14266 D46 -3.13709 -0.00587 0.01810 0.00000 0.01790 -3.11919 D47 0.78770 -0.00285 0.02073 0.00000 0.02130 0.80900 D48 2.77941 -0.00038 0.02407 0.00000 0.02442 2.80383 D49 -1.47376 0.00320 -0.01393 0.00000 -0.01364 -1.48740 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.17218 -0.00117 -0.04797 0.00000 -0.04852 -2.22070 D52 2.05487 0.00030 -0.02547 0.00000 -0.02562 2.02925 D53 2.17218 0.00117 0.04797 0.00000 0.04852 2.22070 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.05613 0.00147 0.02250 0.00000 0.02290 -2.03323 D56 -2.05487 -0.00030 0.02547 0.00000 0.02562 -2.02925 D57 2.05613 -0.00147 -0.02250 0.00000 -0.02290 2.03323 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.78770 0.00285 -0.02073 0.00000 -0.02130 -0.80900 D60 1.47376 -0.00320 0.01393 0.00000 0.01364 1.48740 D61 -2.77941 0.00038 -0.02407 0.00000 -0.02442 -2.80383 Item Value Threshold Converged? Maximum Force 0.061735 0.000450 NO RMS Force 0.013194 0.000300 NO Maximum Displacement 0.296205 0.001800 NO RMS Displacement 0.092372 0.001200 NO Predicted change in Energy=-4.057255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565665 -1.402961 -1.155263 2 8 0 -0.261342 -2.183447 0.000000 3 6 0 -0.565665 -1.402961 1.155263 4 6 0 -1.087965 -0.077663 0.697759 5 6 0 -1.087965 -0.077663 -0.697759 6 1 0 -1.552247 0.707155 1.360088 7 1 0 -1.552247 0.707155 -1.360088 8 8 0 -0.417894 -1.971871 2.231981 9 8 0 -0.417894 -1.971871 -2.231981 10 6 0 1.530067 0.392721 0.714951 11 6 0 0.654712 1.181887 1.376690 12 1 0 2.266586 -0.242470 1.232703 13 1 0 0.656728 1.217356 2.478600 14 6 0 1.530067 0.392721 -0.714951 15 6 0 0.654712 1.181887 -1.376690 16 1 0 2.266586 -0.242470 -1.232703 17 1 0 0.656728 1.217356 -2.478600 18 6 0 -0.116138 2.237075 -0.753537 19 1 0 -1.070356 2.255189 -1.265206 20 1 0 0.397262 3.219824 -0.992719 21 6 0 -0.116138 2.237075 0.753537 22 1 0 -1.070356 2.255189 1.265206 23 1 0 0.397262 3.219824 0.992719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427026 0.000000 3 C 2.310527 1.427026 0.000000 4 C 2.337286 2.367383 1.496170 0.000000 5 C 1.496170 2.367383 2.337286 1.395518 0.000000 6 H 3.428254 3.445556 2.338352 1.127021 2.250829 7 H 2.338352 3.445556 3.428254 2.250829 1.127021 8 O 3.437865 2.247445 1.226709 2.528014 3.552520 9 O 1.226709 2.247445 3.437865 3.552520 2.528014 10 C 3.333807 3.218221 2.794717 2.660010 3.011828 11 C 3.818579 3.749654 2.867018 2.254847 2.987763 12 H 3.882109 3.417217 3.061762 3.400933 3.873869 13 H 4.643842 4.307177 3.179862 2.809345 3.848413 14 C 2.794717 3.218221 3.333807 3.011828 2.660010 15 C 2.867018 3.749654 3.818579 2.987763 2.254847 16 H 3.061762 3.417217 3.882109 3.873869 3.400933 17 H 3.179862 4.307177 4.643842 3.848413 2.809345 18 C 3.689624 4.486638 4.134665 2.899779 2.511089 19 H 3.694437 4.685802 4.415365 3.048891 2.400937 20 H 4.724806 5.533045 5.187601 3.992122 3.628542 21 C 4.134665 4.486638 3.689624 2.511089 2.899779 22 H 4.415365 4.685802 3.694437 2.400937 3.048891 23 H 5.187601 5.533045 4.724806 3.628542 3.992122 6 7 8 9 10 6 H 0.000000 7 H 2.720176 0.000000 8 O 3.037126 4.622434 0.000000 9 O 4.622434 3.037126 4.463961 0.000000 10 C 3.164764 3.728984 3.418659 4.250912 0.000000 11 C 2.257502 3.547674 3.439214 4.911128 1.351639 12 H 3.937195 4.712519 3.346016 4.711825 1.101814 13 H 2.528032 4.458184 3.374433 5.789261 2.133823 14 C 3.728984 3.164764 4.250912 3.418659 1.429903 15 C 3.547674 2.257502 4.911128 3.439214 2.400832 16 H 4.712519 3.937195 4.711825 3.346016 2.176989 17 H 4.458184 2.528032 5.789261 3.374433 3.411966 18 C 2.978334 2.184255 5.169100 4.471250 2.875429 19 H 3.085579 1.624078 5.524858 4.385019 3.761916 20 H 3.955982 3.201414 6.165782 5.399439 3.491690 21 C 2.184255 2.978334 4.471250 5.169100 2.472473 22 H 1.624078 3.085579 4.385019 5.524858 3.245577 23 H 3.201414 3.955982 5.399439 6.165782 3.058254 11 12 13 14 15 11 C 0.000000 12 H 2.155844 0.000000 13 H 1.102482 2.504994 0.000000 14 C 2.400832 2.176989 3.411966 0.000000 15 C 2.753380 3.381695 3.855453 1.351639 0.000000 16 H 3.381695 2.465405 4.300756 1.101814 2.155844 17 H 3.855453 4.300756 4.957200 2.133823 1.102482 18 C 2.499099 3.971230 3.476184 2.472473 1.447740 19 H 3.332784 4.859324 4.251588 3.245577 2.034764 20 H 3.135852 4.520437 4.015876 3.058254 2.089713 21 C 1.447740 3.472048 2.147788 2.875429 2.499099 22 H 2.034764 4.168277 2.352072 3.761916 3.332784 23 H 2.089713 3.942010 2.506999 3.491690 3.135852 16 17 18 19 20 16 H 0.000000 17 H 2.504994 0.000000 18 C 3.472048 2.147788 0.000000 19 H 4.168277 2.352072 1.082897 0.000000 20 H 3.942010 2.506999 1.134277 1.777266 0.000000 21 C 3.971230 3.476184 1.507073 2.232976 2.068523 22 H 4.859324 4.251588 2.232976 2.530412 2.860533 23 H 4.520437 4.015876 2.068523 2.860533 1.985439 21 22 23 21 C 0.000000 22 H 1.082897 0.000000 23 H 1.134277 1.777266 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 0.244095 -1.415862 1.155263 2 8 0 -0.219514 -2.113599 0.000000 3 6 0 0.244095 -1.415862 -1.155263 4 6 0 1.036743 -0.232256 -0.697759 5 6 0 1.036743 -0.232256 0.697759 6 1 0 1.657562 0.435636 -1.360088 7 1 0 1.657562 0.435636 1.360088 8 8 0 -0.021482 -1.940231 -2.231981 9 8 0 -0.021482 -1.940231 2.231981 10 6 0 -1.420981 0.785068 -0.714951 11 6 0 -0.397598 1.369634 -1.376690 12 1 0 -2.275912 0.321364 -1.232703 13 1 0 -0.392012 1.404718 -2.478600 14 6 0 -1.420981 0.785068 0.714951 15 6 0 -0.397598 1.369634 1.376690 16 1 0 -2.275912 0.321364 1.232703 17 1 0 -0.392012 1.404718 2.478600 18 6 0 0.580350 2.236380 0.753537 19 1 0 1.516522 2.050794 1.265206 20 1 0 0.288098 3.305943 0.992719 21 6 0 0.580350 2.236380 -0.753537 22 1 0 1.516522 2.050794 -1.265206 23 1 0 0.288098 3.305943 -0.992719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382731 0.8954426 0.6703004 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 471.2692363606 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 Lowest energy guess from the checkpoint file: "H:\Computational\Diels Alder\part 3\ts_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000000 0.000000 0.015620 Ang= 1.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000000 0.000000 -0.013545 Ang= -1.55 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= 24 Cut=1.00D-07 Err=7.35D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.151830635639E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 -0.006123169 -0.011271075 0.005080394 2 8 -0.004290503 0.017221242 0.000000000 3 6 -0.006123169 -0.011271075 -0.005080394 4 6 -0.023368772 -0.016573019 -0.020339039 5 6 -0.023368772 -0.016573019 0.020339039 6 1 -0.004056233 -0.035355408 -0.007399137 7 1 -0.004056233 -0.035355408 0.007399137 8 8 -0.000505476 0.010674005 -0.015451592 9 8 -0.000505476 0.010674005 0.015451592 10 6 0.017088686 -0.001690471 -0.002548066 11 6 0.035977870 -0.007862061 0.025581652 12 1 -0.003428932 -0.002261264 0.001089021 13 1 -0.001745323 -0.005072917 0.003130211 14 6 0.017088686 -0.001690471 0.002548066 15 6 0.035977870 -0.007862061 -0.025581652 16 1 -0.003428932 -0.002261264 -0.001089021 17 1 -0.001745323 -0.005072917 -0.003130211 18 6 0.017943116 0.041912237 0.010752253 19 1 -0.028670757 0.017369333 -0.002021065 20 1 -0.000965760 0.001520019 -0.009930028 21 6 0.017943116 0.041912237 -0.010752253 22 1 -0.028670757 0.017369333 0.002021065 23 1 -0.000965760 0.001520019 0.009930028 ------------------------------------------------------------------- Cartesian Forces: Max 0.041912237 RMS 0.016195284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042768527 RMS 0.010708201 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 2 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.01148 0.01203 0.01206 0.01319 Eigenvalues --- 0.01344 0.01522 0.01531 0.01670 0.01710 Eigenvalues --- 0.01995 0.02125 0.02145 0.02431 0.03179 Eigenvalues --- 0.03654 0.04850 0.05538 0.05578 0.06011 Eigenvalues --- 0.07458 0.07773 0.08120 0.10116 0.10703 Eigenvalues --- 0.12856 0.15488 0.15601 0.15684 0.15995 Eigenvalues --- 0.16017 0.17442 0.21218 0.21631 0.22385 Eigenvalues --- 0.24536 0.24911 0.24917 0.29513 0.29948 Eigenvalues --- 0.30943 0.30955 0.31349 0.32056 0.33259 Eigenvalues --- 0.33511 0.33518 0.33651 0.33689 0.33711 Eigenvalues --- 0.33712 0.34954 0.36921 0.39061 0.41914 Eigenvalues --- 0.42876 0.47135 0.53050 0.55292 0.92631 Eigenvalues --- 0.929861000.000001000.000001000.000001000.00000 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=-4.79845398D-02 EMin= 3.78256316D-03 Quartic linear search produced a step of 0.00407. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.04109269 RMS(Int)= 0.00128502 Iteration 2 RMS(Cart)= 0.00138091 RMS(Int)= 0.00044484 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00044484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044484 Iteration 1 RMS(Cart)= 0.00005904 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 2.48D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69669 -0.01745 0.00002 -0.02479 -0.02476 2.67193 R2 2.82735 -0.01180 0.00006 -0.02117 -0.02111 2.80624 R3 2.31814 -0.01857 0.00000 -0.01276 -0.01275 2.30539 R4 2.69669 -0.01745 0.00002 -0.02479 -0.02476 2.67193 R5 2.82735 -0.01180 0.00006 -0.02117 -0.02111 2.80624 R6 2.31814 -0.01857 0.00000 -0.01276 -0.01275 2.30539 R7 2.63715 -0.02175 0.00005 -0.03341 -0.03379 2.60336 R8 2.12976 -0.01484 0.00010 -0.03144 -0.03153 2.09823 R9 4.26104 0.03992 0.00000 0.00000 0.00000 4.26104 R10 2.12976 -0.01484 0.00010 -0.03144 -0.03153 2.09823 R11 4.26104 0.03992 0.00000 0.00000 0.00000 4.26104 R12 3.06906 0.02223 0.00011 0.15820 0.15851 3.22757 R13 3.06906 0.02223 0.00011 0.15820 0.15851 3.22757 R14 2.55423 0.01348 0.00002 0.01298 0.01286 2.56709 R15 2.08213 -0.00048 0.00001 -0.00095 -0.00095 2.08118 R16 2.70212 0.00330 -0.00006 0.00488 0.00452 2.70665 R17 2.08339 0.00296 0.00001 0.00479 0.00480 2.08818 R18 2.73583 0.04277 -0.00007 0.07451 0.07459 2.81042 R19 2.55423 0.01348 0.00002 0.01298 0.01286 2.56709 R20 2.08213 -0.00048 0.00001 -0.00095 -0.00095 2.08118 R21 2.08339 0.00296 0.00001 0.00479 0.00480 2.08818 R22 2.73583 0.04277 -0.00007 0.07451 0.07459 2.81042 R23 2.04638 0.03117 -0.00011 0.06391 0.06410 2.11048 R24 2.14347 0.00297 0.00002 0.00513 0.00516 2.14863 R25 2.84796 0.01380 0.00002 0.03268 0.03342 2.88138 R26 2.04638 0.03117 -0.00011 0.06391 0.06410 2.11048 R27 2.14347 0.00297 0.00002 0.00513 0.00516 2.14863 A1 1.88743 0.00227 -0.00002 0.00475 0.00461 1.89203 A2 2.01666 0.00047 0.00001 0.00150 0.00153 2.01819 A3 2.37640 -0.00265 0.00000 -0.00525 -0.00524 2.37116 A4 1.88680 -0.00302 0.00003 -0.00738 -0.00746 1.87934 A5 1.88743 0.00227 -0.00002 0.00475 0.00461 1.89203 A6 2.01666 0.00047 0.00001 0.00150 0.00153 2.01819 A7 2.37640 -0.00265 0.00000 -0.00525 -0.00524 2.37116 A8 1.88156 -0.00076 0.00000 -0.00101 -0.00096 1.88060 A9 2.19068 -0.00143 0.00010 -0.00038 -0.00010 2.19058 A10 2.19899 0.00157 -0.00013 -0.00473 -0.00588 2.19311 A11 1.88156 -0.00076 0.00000 -0.00101 -0.00096 1.88060 A12 2.19068 -0.00143 0.00010 -0.00038 -0.00010 2.19058 A13 2.19899 0.00157 -0.00013 -0.00473 -0.00588 2.19311 A14 2.10272 0.00402 0.00034 -0.01198 -0.01198 2.09074 A15 2.10272 0.00402 0.00034 -0.01198 -0.01198 2.09074 A16 2.14057 -0.00200 0.00002 -0.00372 -0.00421 2.13636 A17 2.08241 0.00105 -0.00003 -0.00063 -0.00160 2.08080 A18 2.05998 0.00111 0.00002 0.00567 0.00516 2.06514 A19 2.10241 -0.00384 -0.00003 -0.01061 -0.01072 2.09169 A20 2.16475 0.00359 0.00004 0.00681 0.00706 2.17181 A21 1.99077 0.00040 -0.00002 0.00481 0.00464 1.99541 A22 2.08241 0.00105 -0.00003 -0.00063 -0.00160 2.08080 A23 2.05998 0.00111 0.00002 0.00567 0.00516 2.06514 A24 2.14057 -0.00200 0.00002 -0.00372 -0.00421 2.13636 A25 2.10241 -0.00384 -0.00003 -0.01061 -0.01072 2.09169 A26 2.16475 0.00359 0.00004 0.00681 0.00706 2.17181 A27 1.99077 0.00040 -0.00002 0.00481 0.00464 1.99541 A28 1.85250 0.00671 -0.00011 -0.00105 -0.00309 1.84941 A29 1.87520 -0.00061 0.00004 0.01259 0.01236 1.88755 A30 2.01577 -0.00596 -0.00003 -0.01661 -0.01722 1.99855 A31 1.85950 -0.00103 -0.00001 0.00330 0.00411 1.86361 A32 2.06292 -0.00931 0.00004 -0.04622 -0.04653 2.01639 A33 1.78326 0.01112 0.00008 0.05758 0.05778 1.84104 A34 1.84743 -0.00210 -0.00007 -0.00062 0.00015 1.84758 A35 2.01577 -0.00596 -0.00003 -0.01661 -0.01722 1.99855 A36 1.85250 0.00671 -0.00011 -0.00105 -0.00309 1.84941 A37 1.87520 -0.00061 0.00004 0.01259 0.01236 1.88755 A38 2.06292 -0.00931 0.00004 -0.04622 -0.04653 2.01639 A39 1.78326 0.01112 0.00008 0.05758 0.05778 1.84104 A40 1.85950 -0.00103 -0.00001 0.00330 0.00411 1.86361 A41 1.84743 -0.00210 -0.00007 -0.00062 0.00015 1.84758 D1 -0.00364 0.00206 -0.00001 0.02078 0.02078 0.01715 D2 -3.07921 0.00098 0.00010 0.00891 0.00893 -3.07029 D3 0.00224 -0.00127 0.00000 -0.01280 -0.01286 -0.01062 D4 -2.98151 0.00259 0.00024 0.02773 0.02798 -2.95354 D5 3.05780 0.00040 -0.00013 0.00322 0.00303 3.06083 D6 0.07405 0.00426 0.00011 0.04376 0.04387 0.11792 D7 0.00364 -0.00206 0.00001 -0.02078 -0.02078 -0.01715 D8 3.07921 -0.00098 -0.00010 -0.00891 -0.00893 3.07029 D9 -0.00224 0.00127 0.00000 0.01280 0.01286 0.01062 D10 2.98151 -0.00259 -0.00024 -0.02773 -0.02798 2.95354 D11 -3.05780 -0.00040 0.00013 -0.00322 -0.00303 -3.06083 D12 -0.07405 -0.00426 -0.00011 -0.04376 -0.04387 -0.11792 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.98280 -0.00423 -0.00022 -0.04028 -0.04025 2.94255 D15 -2.98280 0.00423 0.00022 0.04028 0.04025 -2.94255 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.29346 -0.00113 0.00044 0.01919 0.01987 2.31333 D18 -1.03417 -0.00596 0.00017 -0.02816 -0.02756 -1.06172 D19 -2.29346 0.00113 -0.00044 -0.01919 -0.01987 -2.31333 D20 1.03417 0.00596 -0.00017 0.02816 0.02756 1.06172 D21 -0.30479 -0.00580 0.00005 -0.02747 -0.02756 -0.33235 D22 0.30479 0.00580 -0.00005 0.02747 0.02756 0.33235 D23 0.00608 -0.00062 0.00002 0.00409 0.00397 0.01005 D24 2.89363 0.00017 -0.00006 0.00960 0.00935 2.90299 D25 -3.11245 -0.00881 -0.00006 -0.06476 -0.06492 3.10581 D26 -0.22489 -0.00802 -0.00014 -0.05925 -0.05954 -0.28443 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.11959 0.00777 0.00008 0.06555 0.06595 -3.09764 D29 -3.11959 -0.00777 -0.00008 -0.06555 -0.06595 3.09764 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.21713 0.00698 0.00014 0.05546 0.05538 0.27251 D32 2.53973 -0.00480 0.00007 -0.02381 -0.02374 2.51599 D33 -1.75940 -0.00310 0.00003 -0.01483 -0.01487 -1.77426 D34 3.11919 0.00712 0.00006 0.05860 0.05846 -3.10554 D35 -0.84139 -0.00466 -0.00001 -0.02068 -0.02067 -0.86206 D36 1.14266 -0.00296 -0.00005 -0.01169 -0.01179 1.13087 D37 3.11245 0.00881 0.00006 0.06476 0.06492 -3.10581 D38 0.22489 0.00802 0.00014 0.05925 0.05954 0.28443 D39 -0.00608 0.00062 -0.00002 -0.00409 -0.00397 -0.01005 D40 -2.89363 -0.00017 0.00006 -0.00960 -0.00935 -2.90299 D41 -2.53973 0.00480 -0.00007 0.02381 0.02374 -2.51599 D42 1.75940 0.00310 -0.00003 0.01483 0.01487 1.77426 D43 -0.21713 -0.00698 -0.00014 -0.05546 -0.05538 -0.27251 D44 0.84139 0.00466 0.00001 0.02068 0.02067 0.86206 D45 -1.14266 0.00296 0.00005 0.01169 0.01179 -1.13087 D46 -3.11919 -0.00712 -0.00006 -0.05860 -0.05846 3.10554 D47 0.80900 -0.00537 -0.00006 -0.07407 -0.07341 0.73559 D48 2.80383 -0.00347 -0.00008 -0.05875 -0.05890 2.74493 D49 -1.48740 0.00463 0.00005 -0.00951 -0.00993 -1.49732 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.22070 0.00537 0.00015 0.06532 0.06428 -2.15643 D52 2.02925 0.00352 0.00008 0.04403 0.04393 2.07318 D53 2.22070 -0.00537 -0.00015 -0.06532 -0.06428 2.15643 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.03323 -0.00185 -0.00007 -0.02129 -0.02034 -2.05358 D56 -2.02925 -0.00352 -0.00008 -0.04403 -0.04393 -2.07318 D57 2.03323 0.00185 0.00007 0.02129 0.02034 2.05358 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.80900 0.00537 0.00006 0.07407 0.07341 -0.73559 D60 1.48740 -0.00463 -0.00005 0.00951 0.00993 1.49732 D61 -2.80383 0.00347 0.00008 0.05875 0.05890 -2.74493 Item Value Threshold Converged? Maximum Force 0.042402 0.000450 NO RMS Force 0.009452 0.000300 NO Maximum Displacement 0.138340 0.001800 NO RMS Displacement 0.040834 0.001200 NO Predicted change in Energy=-2.586908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549552 -1.403904 -1.141553 2 8 0 -0.224993 -2.172477 0.000000 3 6 0 -0.549552 -1.403904 1.141553 4 6 0 -1.077413 -0.091803 0.688819 5 6 0 -1.077413 -0.091803 -0.688819 6 1 0 -1.572988 0.662082 1.336049 7 1 0 -1.572988 0.662082 -1.336049 8 8 0 -0.398310 -1.963487 2.215003 9 8 0 -0.398310 -1.963487 -2.215003 10 6 0 1.541188 0.387164 0.716148 11 6 0 0.655349 1.175116 1.379317 12 1 0 2.236544 -0.288361 1.238675 13 1 0 0.623350 1.157694 2.483736 14 6 0 1.541188 0.387164 -0.716148 15 6 0 0.655349 1.175116 -1.379317 16 1 0 2.236544 -0.288361 -1.238675 17 1 0 0.623350 1.157694 -2.483736 18 6 0 -0.093733 2.302085 -0.762380 19 1 0 -1.101501 2.301074 -1.243720 20 1 0 0.413981 3.273098 -1.065926 21 6 0 -0.093733 2.302085 0.762380 22 1 0 -1.101501 2.301074 1.243720 23 1 0 0.413981 3.273098 1.065926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413926 0.000000 3 C 2.283107 1.413926 0.000000 4 C 2.313117 2.351658 1.484996 0.000000 5 C 1.484996 2.351658 2.313117 1.377639 0.000000 6 H 3.384410 3.411281 2.313773 1.110335 2.216761 7 H 2.313773 3.411281 3.384410 2.216761 1.110335 8 O 3.406241 2.231581 1.219960 2.508709 3.520876 9 O 1.219960 2.231581 3.406241 3.520876 2.508709 10 C 3.321170 3.191241 2.785693 2.662184 3.010052 11 C 3.802357 3.726110 2.856513 2.254847 2.980728 12 H 3.830438 3.338169 3.002699 3.365010 3.838773 13 H 4.591318 4.240125 3.120727 2.770480 3.810373 14 C 2.785693 3.191241 3.321170 3.010052 2.662184 15 C 2.856513 3.726110 3.802357 2.980728 2.254847 16 H 3.002699 3.338169 3.830438 3.838773 3.365010 17 H 3.120727 4.240125 4.591318 3.810373 2.770480 18 C 3.753118 4.540941 4.191310 2.967204 2.589157 19 H 3.747259 4.725226 4.440838 3.075898 2.456492 20 H 4.775821 5.585586 5.260771 4.077493 3.699868 21 C 4.191310 4.540941 3.753118 2.589157 2.967204 22 H 4.440838 4.725226 3.747259 2.456492 3.075898 23 H 5.260771 5.585586 4.775821 3.699868 4.077493 6 7 8 9 10 6 H 0.000000 7 H 2.672098 0.000000 8 O 3.007664 4.569841 0.000000 9 O 4.569841 3.007664 4.430006 0.000000 10 C 3.187153 3.739677 3.396142 4.228340 0.000000 11 C 2.287042 3.549916 3.414587 4.886734 1.358445 12 H 3.927513 4.695219 3.271349 4.655792 1.101312 13 H 2.527195 4.433992 3.295114 5.732688 2.135535 14 C 3.739677 3.187153 4.228340 3.396142 1.432296 15 C 3.549916 2.287042 4.886734 3.414587 2.407603 16 H 4.695219 3.927513 4.655792 3.271349 2.182014 17 H 4.433992 2.527195 5.732688 3.295114 3.416929 18 C 3.046507 2.281863 5.210823 4.516413 2.919920 19 H 3.092540 1.707958 5.535678 4.429938 3.806303 20 H 4.066317 3.292175 6.232667 5.422363 3.574213 21 C 2.281863 3.046507 4.516413 5.210823 2.518338 22 H 1.707958 3.092540 4.429938 5.535678 3.305328 23 H 3.292175 4.066317 5.422363 6.232667 3.117941 11 12 13 14 15 11 C 0.000000 12 H 2.159103 0.000000 13 H 1.105020 2.498729 0.000000 14 C 2.407603 2.182014 3.416929 0.000000 15 C 2.758634 3.390549 3.863225 1.358445 0.000000 16 H 3.390549 2.477349 4.306949 1.101312 2.159103 17 H 3.863225 4.306949 4.967472 2.135535 1.105020 18 C 2.533386 4.018062 3.515837 2.518338 1.487210 19 H 3.351810 4.900001 4.263374 3.305328 2.091098 20 H 3.230944 4.617024 4.137496 3.117941 2.134947 21 C 1.487210 3.516740 2.187900 2.919920 2.533386 22 H 2.091098 4.224659 2.412482 3.806303 3.351810 23 H 2.134947 4.004444 2.555183 3.574213 3.230944 16 17 18 19 20 16 H 0.000000 17 H 2.498729 0.000000 18 C 3.516740 2.187900 0.000000 19 H 4.224659 2.412482 1.116820 0.000000 20 H 4.004444 2.555183 1.137006 1.809179 0.000000 21 C 4.018062 3.515837 1.524759 2.245002 2.131512 22 H 4.900001 4.263374 2.245002 2.487441 2.928478 23 H 4.617024 4.137496 2.131512 2.928478 2.131852 21 22 23 21 C 0.000000 22 H 1.116820 0.000000 23 H 1.137006 1.809179 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 0.253471 -1.419290 1.141553 2 8 0 -0.220246 -2.106047 0.000000 3 6 0 0.253471 -1.419290 -1.141553 4 6 0 1.036517 -0.241545 -0.688819 5 6 0 1.036517 -0.241545 0.688819 6 1 0 1.674715 0.396139 -1.336049 7 1 0 1.674715 0.396139 1.336049 8 8 0 -0.008138 -1.936560 -2.215003 9 8 0 -0.008138 -1.936560 2.215003 10 6 0 -1.430484 0.758648 -0.716148 11 6 0 -0.403225 1.350526 -1.379317 12 1 0 -2.248414 0.238221 -1.238675 13 1 0 -0.375426 1.326975 -2.483736 14 6 0 -1.430484 0.758648 0.716148 15 6 0 -0.403225 1.350526 1.379317 16 1 0 -2.248414 0.238221 1.238675 17 1 0 -0.375426 1.326975 2.483736 18 6 0 0.558889 2.302113 0.762380 19 1 0 1.545501 2.096697 1.243720 20 1 0 0.258701 3.355929 1.065926 21 6 0 0.558889 2.302113 -0.762380 22 1 0 1.545501 2.096697 -1.243720 23 1 0 0.258701 3.355929 -1.065926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2460779 0.8874909 0.6684912 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 470.8823836814 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004250 Ang= -0.49 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= 12 Cut=1.00D-07 Err=2.76D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.377133628322E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9992 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 -0.003801878 -0.007810791 -0.000236989 2 8 -0.000542116 0.003678001 0.000000000 3 6 -0.003801878 -0.007810791 0.000236989 4 6 -0.023230760 -0.006799047 -0.003801383 5 6 -0.023230760 -0.006799047 0.003801383 6 1 -0.003167267 -0.022890214 -0.001284822 7 1 -0.003167267 -0.022890214 0.001284822 8 8 0.001143849 0.002385870 0.000565309 9 8 0.001143849 0.002385870 -0.000565309 10 6 0.006912062 0.004589729 -0.004804566 11 6 0.020923480 0.012747892 0.010046635 12 1 -0.002392311 -0.000996244 0.000759516 13 1 -0.002194381 -0.002357714 -0.000478438 14 6 0.006912062 0.004589729 0.004804566 15 6 0.020923480 0.012747892 -0.010046635 16 1 -0.002392311 -0.000996244 -0.000759516 17 1 -0.002194381 -0.002357714 0.000478438 18 6 0.014222268 0.011567264 0.003152019 19 1 -0.005380189 0.012972654 0.006626729 20 1 -0.002763815 -0.005248399 -0.003203316 21 6 0.014222268 0.011567264 -0.003152019 22 1 -0.005380189 0.012972654 -0.006626729 23 1 -0.002763815 -0.005248399 0.003203316 ------------------------------------------------------------------- Cartesian Forces: Max 0.023230760 RMS 0.008796248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032677316 RMS 0.005212960 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 3 2 4 5 DE= -2.25D-02 DEPred=-2.59D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D-01 1.2532D+00 Trust test= 8.71D-01 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.01172 0.01198 0.01242 0.01345 Eigenvalues --- 0.01345 0.01524 0.01532 0.01650 0.01704 Eigenvalues --- 0.01970 0.02120 0.02156 0.02449 0.03303 Eigenvalues --- 0.03714 0.04919 0.05526 0.05564 0.06379 Eigenvalues --- 0.07431 0.07508 0.08103 0.10020 0.10219 Eigenvalues --- 0.12540 0.15424 0.15548 0.15630 0.15982 Eigenvalues --- 0.16004 0.16916 0.21226 0.21411 0.22310 Eigenvalues --- 0.24482 0.24888 0.24941 0.29473 0.30241 Eigenvalues --- 0.30955 0.31210 0.31396 0.32164 0.33219 Eigenvalues --- 0.33444 0.33639 0.33651 0.33711 0.33711 Eigenvalues --- 0.34182 0.34853 0.36638 0.39468 0.41890 Eigenvalues --- 0.44272 0.52868 0.53060 0.59656 0.92631 Eigenvalues --- 0.947211000.000001000.000001000.000001000.00000 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=-1.42509821D-02 EMin= 3.89265751D-03 Quartic linear search produced a step of 0.62923. Iteration 1 RMS(Cart)= 0.04725190 RMS(Int)= 0.00717312 Iteration 2 RMS(Cart)= 0.00892697 RMS(Int)= 0.00103089 Iteration 3 RMS(Cart)= 0.00004175 RMS(Int)= 0.00103069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103069 Iteration 1 RMS(Cart)= 0.00010976 RMS(Int)= 0.00001263 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001304 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67193 -0.00022 -0.01558 0.01296 -0.00289 2.66904 R2 2.80624 0.00206 -0.01329 0.01637 0.00318 2.80942 R3 2.30539 -0.00046 -0.00803 0.00820 0.00017 2.30556 R4 2.67193 -0.00022 -0.01558 0.01296 -0.00289 2.66904 R5 2.80624 0.00206 -0.01329 0.01637 0.00318 2.80942 R6 2.30539 -0.00046 -0.00803 0.00820 0.00017 2.30556 R7 2.60336 0.00095 -0.02126 0.02504 0.00498 2.60834 R8 2.09823 -0.00881 -0.01984 -0.02661 -0.04603 2.05220 R9 4.26104 0.03268 0.00000 0.00000 0.00000 4.26104 R10 2.09823 -0.00881 -0.01984 -0.02661 -0.04603 2.05220 R11 4.26104 0.03268 0.00000 0.00000 0.00000 4.26104 R12 3.22757 0.01568 0.09974 0.15827 0.25761 3.48519 R13 3.22757 0.01568 0.09974 0.15827 0.25761 3.48519 R14 2.56709 0.00096 0.00809 -0.01017 -0.00204 2.56505 R15 2.08118 -0.00054 -0.00060 -0.00243 -0.00302 2.07815 R16 2.70665 -0.00384 0.00285 -0.01206 -0.00915 2.69749 R17 2.08818 -0.00038 0.00302 -0.00572 -0.00271 2.08548 R18 2.81042 0.00211 0.04693 -0.03649 0.01040 2.82082 R19 2.56709 0.00096 0.00809 -0.01017 -0.00204 2.56505 R20 2.08118 -0.00054 -0.00060 -0.00243 -0.00302 2.07815 R21 2.08818 -0.00038 0.00302 -0.00572 -0.00271 2.08548 R22 2.81042 0.00211 0.04693 -0.03649 0.01040 2.82082 R23 2.11048 0.00742 0.04034 -0.00380 0.03598 2.14646 R24 2.14863 -0.00486 0.00325 -0.02998 -0.02674 2.12189 R25 2.88138 -0.00348 0.02103 -0.04588 -0.02578 2.85560 R26 2.11048 0.00742 0.04034 -0.00380 0.03598 2.14646 R27 2.14863 -0.00486 0.00325 -0.02998 -0.02674 2.12189 A1 1.89203 -0.00105 0.00290 -0.00539 -0.00284 1.88919 A2 2.01819 0.00253 0.00096 0.01225 0.01229 2.03048 A3 2.37116 -0.00143 -0.00330 -0.00345 -0.00766 2.36350 A4 1.87934 0.00191 -0.00469 0.00973 0.00513 1.88447 A5 1.89203 -0.00105 0.00290 -0.00539 -0.00284 1.88919 A6 2.01819 0.00253 0.00096 0.01225 0.01229 2.03048 A7 2.37116 -0.00143 -0.00330 -0.00345 -0.00766 2.36350 A8 1.88060 0.00009 -0.00060 0.00023 -0.00066 1.87994 A9 2.19058 0.00095 -0.00006 -0.01414 -0.01582 2.17475 A10 2.19311 -0.00146 -0.00370 0.00769 0.00373 2.19684 A11 1.88060 0.00009 -0.00060 0.00023 -0.00066 1.87994 A12 2.19058 0.00095 -0.00006 -0.01414 -0.01582 2.17475 A13 2.19311 -0.00146 -0.00370 0.00769 0.00373 2.19684 A14 2.09074 -0.00004 -0.00754 -0.05084 -0.05888 2.03187 A15 2.09074 -0.00004 -0.00754 -0.05084 -0.05888 2.03187 A16 2.13636 -0.00116 -0.00265 -0.00551 -0.01029 2.12607 A17 2.08080 -0.00026 -0.00101 -0.00598 -0.01060 2.07020 A18 2.06514 0.00124 0.00325 0.00827 0.00915 2.07429 A19 2.09169 -0.00008 -0.00675 0.01111 0.00480 2.09649 A20 2.17181 -0.00034 0.00444 -0.01849 -0.01480 2.15701 A21 1.99541 0.00033 0.00292 0.00384 0.00697 2.00237 A22 2.08080 -0.00026 -0.00101 -0.00598 -0.01060 2.07020 A23 2.06514 0.00124 0.00325 0.00827 0.00915 2.07429 A24 2.13636 -0.00116 -0.00265 -0.00551 -0.01029 2.12607 A25 2.09169 -0.00008 -0.00675 0.01111 0.00480 2.09649 A26 2.17181 -0.00034 0.00444 -0.01849 -0.01480 2.15701 A27 1.99541 0.00033 0.00292 0.00384 0.00697 2.00237 A28 1.84941 0.00310 -0.00194 0.02491 0.02062 1.87004 A29 1.88755 -0.00162 0.00778 -0.00370 0.00350 1.89105 A30 1.99855 -0.00046 -0.01083 0.00536 -0.00809 1.99046 A31 1.86361 -0.00054 0.00258 0.00288 0.00753 1.87113 A32 2.01639 -0.00559 -0.02928 -0.05427 -0.08408 1.93231 A33 1.84104 0.00513 0.03636 0.02632 0.06367 1.90471 A34 1.84758 0.00476 0.00010 0.00150 -0.00069 1.84689 A35 1.99855 -0.00046 -0.01083 0.00536 -0.00809 1.99046 A36 1.84941 0.00310 -0.00194 0.02491 0.02062 1.87004 A37 1.88755 -0.00162 0.00778 -0.00370 0.00350 1.89105 A38 2.01639 -0.00559 -0.02928 -0.05427 -0.08408 1.93231 A39 1.84104 0.00513 0.03636 0.02632 0.06367 1.90471 A40 1.86361 -0.00054 0.00258 0.00288 0.00753 1.87113 A41 1.84758 0.00476 0.00010 0.00150 -0.00069 1.84689 D1 0.01715 0.00110 0.01308 0.02876 0.04197 0.05912 D2 -3.07029 0.00035 0.00562 -0.02225 -0.01732 -3.08761 D3 -0.01062 -0.00067 -0.00809 -0.01775 -0.02586 -0.03648 D4 -2.95354 0.00174 0.01760 0.01322 0.03044 -2.92309 D5 3.06083 0.00050 0.00191 0.04902 0.05084 3.11167 D6 0.11792 0.00290 0.02760 0.07999 0.10714 0.22506 D7 -0.01715 -0.00110 -0.01308 -0.02876 -0.04197 -0.05912 D8 3.07029 -0.00035 -0.00562 0.02225 0.01732 3.08761 D9 0.01062 0.00067 0.00809 0.01775 0.02586 0.03648 D10 2.95354 -0.00174 -0.01760 -0.01322 -0.03044 2.92309 D11 -3.06083 -0.00050 -0.00191 -0.04902 -0.05084 -3.11167 D12 -0.11792 -0.00290 -0.02760 -0.07999 -0.10714 -0.22506 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.94255 -0.00206 -0.02533 -0.03418 -0.06003 2.88252 D15 -2.94255 0.00206 0.02533 0.03418 0.06003 -2.88252 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.31333 0.00159 0.01250 0.05315 0.06553 2.37886 D18 -1.06172 -0.00100 -0.01734 0.01527 -0.00203 -1.06375 D19 -2.31333 -0.00159 -0.01250 -0.05315 -0.06553 -2.37886 D20 1.06172 0.00100 0.01734 -0.01527 0.00203 1.06375 D21 -0.33235 -0.00392 -0.01734 -0.08005 -0.09678 -0.42913 D22 0.33235 0.00392 0.01734 0.08005 0.09678 0.42913 D23 0.01005 0.00019 0.00250 0.01841 0.02023 0.03027 D24 2.90299 -0.00021 0.00589 0.00132 0.00653 2.90952 D25 3.10581 -0.00428 -0.04085 -0.06503 -0.10600 2.99981 D26 -0.28443 -0.00467 -0.03746 -0.08212 -0.11970 -0.40413 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.09764 0.00434 0.04150 0.08037 0.12292 -2.97473 D29 3.09764 -0.00434 -0.04150 -0.08037 -0.12292 2.97473 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.27251 0.00445 0.03485 0.08011 0.11511 0.38763 D32 2.51599 -0.00074 -0.01494 0.03265 0.01638 2.53237 D33 -1.77426 -0.00060 -0.00936 0.04640 0.03709 -1.73717 D34 -3.10554 0.00403 0.03678 0.06501 0.10201 -3.00353 D35 -0.86206 -0.00117 -0.01301 0.01754 0.00328 -0.85878 D36 1.13087 -0.00102 -0.00742 0.03129 0.02399 1.15486 D37 -3.10581 0.00428 0.04085 0.06503 0.10600 -2.99981 D38 0.28443 0.00467 0.03746 0.08212 0.11970 0.40413 D39 -0.01005 -0.00019 -0.00250 -0.01841 -0.02023 -0.03027 D40 -2.90299 0.00021 -0.00589 -0.00132 -0.00653 -2.90952 D41 -2.51599 0.00074 0.01494 -0.03265 -0.01638 -2.53237 D42 1.77426 0.00060 0.00936 -0.04640 -0.03709 1.73717 D43 -0.27251 -0.00445 -0.03485 -0.08011 -0.11511 -0.38763 D44 0.86206 0.00117 0.01301 -0.01754 -0.00328 0.85878 D45 -1.13087 0.00102 0.00742 -0.03129 -0.02399 -1.15486 D46 3.10554 -0.00403 -0.03678 -0.06501 -0.10201 3.00353 D47 0.73559 -0.00198 -0.04619 -0.07509 -0.12079 0.61480 D48 2.74493 -0.00264 -0.03706 -0.06635 -0.10325 2.64168 D49 -1.49732 0.00017 -0.00625 -0.06296 -0.06826 -1.56558 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.15643 0.00088 0.04045 0.00719 0.04599 -2.11043 D52 2.07318 0.00118 0.02764 0.01616 0.04406 2.11725 D53 2.15643 -0.00088 -0.04045 -0.00719 -0.04599 2.11043 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.05358 0.00030 -0.01280 0.00897 -0.00193 -2.05551 D56 -2.07318 -0.00118 -0.02764 -0.01616 -0.04406 -2.11725 D57 2.05358 -0.00030 0.01280 -0.00897 0.00193 2.05551 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.73559 0.00198 0.04619 0.07509 0.12079 -0.61480 D60 1.49732 -0.00017 0.00625 0.06296 0.06826 1.56558 D61 -2.74493 0.00264 0.03706 0.06635 0.10325 -2.64168 Item Value Threshold Converged? Maximum Force 0.013886 0.000450 NO RMS Force 0.003089 0.000300 NO Maximum Displacement 0.168488 0.001800 NO RMS Displacement 0.050790 0.001200 NO Predicted change in Energy=-1.113759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560326 -1.430402 -1.142450 2 8 0 -0.211995 -2.184282 0.000000 3 6 0 -0.560326 -1.430402 1.142450 4 6 0 -1.077577 -0.112038 0.690137 5 6 0 -1.077577 -0.112038 -0.690137 6 1 0 -1.598144 0.597506 1.326459 7 1 0 -1.598144 0.597506 -1.326459 8 8 0 -0.376954 -1.967922 2.222253 9 8 0 -0.376954 -1.967922 -2.222253 10 6 0 1.574848 0.433211 0.713726 11 6 0 0.644720 1.178017 1.363775 12 1 0 2.216289 -0.285385 1.244328 13 1 0 0.534190 1.093720 2.458573 14 6 0 1.574848 0.433211 -0.713726 15 6 0 0.644720 1.178017 -1.363775 16 1 0 2.216289 -0.285385 -1.244328 17 1 0 0.534190 1.093720 -2.458573 18 6 0 -0.042920 2.355057 -0.755558 19 1 0 -1.105296 2.366646 -1.157296 20 1 0 0.461588 3.288250 -1.123568 21 6 0 -0.042920 2.355057 0.755558 22 1 0 -1.105296 2.366646 1.157296 23 1 0 0.461588 3.288250 1.123568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412396 0.000000 3 C 2.284900 1.412396 0.000000 4 C 2.316033 2.349407 1.486681 0.000000 5 C 1.486681 2.349407 2.316033 1.380274 0.000000 6 H 3.359314 3.379237 2.285462 1.085978 2.200251 7 H 2.285462 3.379237 3.359314 2.200251 1.085978 8 O 3.412298 2.238846 1.220052 2.506503 3.523804 9 O 1.220052 2.238846 3.412298 3.523804 2.506503 10 C 3.387833 3.248613 2.866326 2.707990 3.050162 11 C 3.812761 3.728122 2.881834 2.254847 2.974744 12 H 3.836321 3.324263 3.005167 3.344656 3.823840 13 H 4.531724 4.164934 3.049809 2.679368 3.737114 14 C 2.866326 3.248613 3.387833 3.050162 2.707990 15 C 2.881834 3.728122 3.812761 2.974744 2.254847 16 H 3.005167 3.324263 3.836321 3.823840 3.344656 17 H 3.049809 4.164934 4.531724 3.737114 2.679368 18 C 3.840194 4.604894 4.266127 3.040906 2.676070 19 H 3.835985 4.779985 4.472516 3.091545 2.522475 20 H 4.828078 5.627141 5.333368 4.149760 3.757505 21 C 4.266127 4.604894 3.840194 2.676070 3.040906 22 H 4.472516 4.779985 3.835985 2.522475 3.091545 23 H 5.333368 5.627141 4.828078 3.757505 4.149760 6 7 8 9 10 6 H 0.000000 7 H 2.652918 0.000000 8 O 2.979122 4.545996 0.000000 9 O 4.545996 2.979122 4.444506 0.000000 10 C 3.235787 3.775875 3.442473 4.265553 0.000000 11 C 2.317073 3.550323 3.417270 4.878560 1.357364 12 H 3.916139 4.683838 3.242248 4.644676 1.099711 13 H 2.464703 4.372591 3.203074 5.666919 2.136289 14 C 3.775875 3.235787 4.265553 3.442473 1.427452 15 C 3.550323 2.317073 4.878560 3.417270 2.394971 16 H 4.683838 3.916139 4.644676 3.242248 2.182155 17 H 4.372591 2.464703 5.666919 3.203074 3.403340 18 C 3.137277 2.415292 5.259951 4.577217 2.910234 19 H 3.088980 1.844281 5.544394 4.522509 3.797640 20 H 4.181535 3.394667 6.286892 5.434850 3.572988 21 C 2.415292 3.137277 4.577217 5.259951 2.512452 22 H 1.844281 3.088980 4.522509 5.544394 3.334381 23 H 3.394667 4.181535 5.434850 6.286892 3.091692 11 12 13 14 15 11 C 0.000000 12 H 2.150731 0.000000 13 H 1.103587 2.491140 0.000000 14 C 2.394971 2.182155 3.403340 0.000000 15 C 2.727550 3.378398 3.824875 1.357364 0.000000 16 H 3.378398 2.488655 4.294515 1.099711 2.150731 17 H 3.824875 4.294515 4.917146 2.136289 1.103587 18 C 2.519890 4.009427 3.500667 2.512452 1.492715 19 H 3.291078 4.882007 4.169264 3.334381 2.125565 20 H 3.267032 4.632146 4.201543 3.091692 2.131741 21 C 1.492715 3.509253 2.196425 2.910234 2.519890 22 H 2.125565 4.251326 2.449811 3.797640 3.291078 23 H 2.131741 3.983017 2.569721 3.572988 3.267032 16 17 18 19 20 16 H 0.000000 17 H 2.491140 0.000000 18 C 3.509253 2.196425 0.000000 19 H 4.251326 2.449811 1.135857 0.000000 20 H 3.983017 2.569721 1.122857 1.818136 0.000000 21 C 4.009427 3.500667 1.511117 2.188102 2.157891 22 H 4.882007 4.169264 2.188102 2.314593 2.916646 23 H 4.632146 4.201543 2.157891 2.916646 2.247136 21 22 23 21 C 0.000000 22 H 1.135857 0.000000 23 H 1.122857 1.818136 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 0.260185 -1.455352 1.142450 2 8 0 -0.237582 -2.120106 0.000000 3 6 0 0.260185 -1.455352 -1.142450 4 6 0 1.040784 -0.273702 -0.690137 5 6 0 1.040784 -0.273702 0.690137 6 1 0 1.697770 0.311800 -1.326459 7 1 0 1.697770 0.311800 1.326459 8 8 0 -0.031162 -1.942866 -2.222253 9 8 0 -0.031162 -1.942866 2.222253 10 6 0 -1.439812 0.812252 -0.713726 11 6 0 -0.374908 1.346904 -1.363775 12 1 0 -2.216904 0.243082 -1.244328 13 1 0 -0.284368 1.241427 -2.458573 14 6 0 -1.439812 0.812252 0.713726 15 6 0 -0.374908 1.346904 1.363775 16 1 0 -2.216904 0.243082 1.244328 17 1 0 -0.284368 1.241427 2.458573 18 6 0 0.542894 2.354829 0.755558 19 1 0 1.584366 2.144801 1.157296 20 1 0 0.243904 3.372661 1.123568 21 6 0 0.542894 2.354829 -0.755558 22 1 0 1.584366 2.144801 -1.157296 23 1 0 0.243904 3.372661 -1.123568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477975 0.8683885 0.6582653 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 469.6643532443 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003581 Ang= 0.41 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= 30 Cut=1.00D-07 Err=5.28D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.497506023818E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.003491802 -0.002072029 -0.000125503 2 8 -0.003302072 -0.001777795 0.000000000 3 6 0.003491802 -0.002072029 0.000125503 4 6 -0.015820462 -0.013417646 -0.010538739 5 6 -0.015820462 -0.013417646 0.010538739 6 1 -0.005900453 -0.005761398 0.006915059 7 1 -0.005900453 -0.005761398 -0.006915059 8 8 -0.000881445 0.000685589 -0.001503173 9 8 -0.000881445 0.000685589 0.001503173 10 6 0.004414942 -0.002677121 -0.004786017 11 6 0.012244602 0.018957229 0.013474941 12 1 0.000997058 -0.000057599 0.000614549 13 1 -0.000739192 -0.000661665 0.000261352 14 6 0.004414942 -0.002677121 0.004786017 15 6 0.012244602 0.018957229 -0.013474941 16 1 0.000997058 -0.000057599 -0.000614549 17 1 -0.000739192 -0.000661665 -0.000261352 18 6 -0.002832247 -0.002776627 -0.007735259 19 1 0.006266694 0.008333663 0.004006686 20 1 0.000409736 0.000336503 -0.001499694 21 6 -0.002832247 -0.002776627 0.007735259 22 1 0.006266694 0.008333663 -0.004006686 23 1 0.000409736 0.000336503 0.001499694 ------------------------------------------------------------------- Cartesian Forces: Max 0.018957229 RMS 0.006873593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023256330 RMS 0.003615481 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= -1.20D-02 DEPred=-1.11D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 8.4853D-01 2.0046D+00 Trust test= 1.08D+00 RLast= 6.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.01190 0.01220 0.01316 0.01356 Eigenvalues --- 0.01396 0.01528 0.01607 0.01711 0.01823 Eigenvalues --- 0.02030 0.02138 0.02203 0.02510 0.03255 Eigenvalues --- 0.03363 0.03853 0.05536 0.05608 0.06824 Eigenvalues --- 0.07317 0.07414 0.07977 0.09403 0.10070 Eigenvalues --- 0.12733 0.15079 0.15270 0.15574 0.15767 Eigenvalues --- 0.15864 0.16453 0.20848 0.21254 0.22198 Eigenvalues --- 0.24596 0.24927 0.24999 0.29344 0.30146 Eigenvalues --- 0.30955 0.31435 0.31697 0.32198 0.33180 Eigenvalues --- 0.33326 0.33648 0.33651 0.33711 0.33711 Eigenvalues --- 0.34698 0.35574 0.38342 0.39557 0.41883 Eigenvalues --- 0.44493 0.52336 0.54043 0.59611 0.92631 Eigenvalues --- 0.947171000.000001000.000001000.000001000.00000 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=-4.76570124D-03 EMin= 4.42918881D-03 Quartic linear search produced a step of 0.28889. Iteration 1 RMS(Cart)= 0.03113563 RMS(Int)= 0.00189109 Iteration 2 RMS(Cart)= 0.00184290 RMS(Int)= 0.00065490 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00065490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065490 Iteration 1 RMS(Cart)= 0.00005858 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000679 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66904 -0.00073 -0.00084 -0.00529 -0.00643 2.66261 R2 2.80942 0.00223 0.00092 0.00388 0.00492 2.81434 R3 2.30556 -0.00176 0.00005 -0.00277 -0.00272 2.30285 R4 2.66904 -0.00073 -0.00084 -0.00529 -0.00643 2.66261 R5 2.80942 0.00223 0.00092 0.00388 0.00492 2.81434 R6 2.30556 -0.00176 0.00005 -0.00277 -0.00272 2.30285 R7 2.60834 0.00098 0.00144 0.00345 0.00640 2.61474 R8 2.05220 0.00586 -0.01330 0.01408 0.00142 2.05362 R9 4.26104 0.02326 0.00000 0.00000 0.00000 4.26104 R10 2.05220 0.00586 -0.01330 0.01408 0.00142 2.05362 R11 4.26104 0.02326 0.00000 0.00000 0.00000 4.26104 R12 3.48519 0.00880 0.07442 0.13890 0.21303 3.69821 R13 3.48519 0.00880 0.07442 0.13890 0.21303 3.69821 R14 2.56505 0.00778 -0.00059 0.01653 0.01596 2.58101 R15 2.07815 0.00092 -0.00087 0.00291 0.00204 2.08019 R16 2.69749 0.00120 -0.00264 0.00781 0.00522 2.70271 R17 2.08548 0.00038 -0.00078 0.00135 0.00057 2.08605 R18 2.82082 -0.00159 0.00301 0.00038 0.00337 2.82419 R19 2.56505 0.00778 -0.00059 0.01653 0.01596 2.58101 R20 2.07815 0.00092 -0.00087 0.00291 0.00204 2.08019 R21 2.08548 0.00038 -0.00078 0.00135 0.00057 2.08605 R22 2.82082 -0.00159 0.00301 0.00038 0.00337 2.82419 R23 2.14646 -0.00378 0.01039 -0.01280 -0.00290 2.14356 R24 2.12189 0.00096 -0.00772 0.00179 -0.00594 2.11596 R25 2.85560 0.00860 -0.00745 0.02614 0.01751 2.87311 R26 2.14646 -0.00378 0.01039 -0.01280 -0.00290 2.14356 R27 2.12189 0.00096 -0.00772 0.00179 -0.00594 2.11596 A1 1.88919 0.00110 -0.00082 0.00942 0.00710 1.89629 A2 2.03048 -0.00036 0.00355 -0.00372 -0.00141 2.02907 A3 2.36350 -0.00074 -0.00221 -0.00513 -0.00859 2.35491 A4 1.88447 -0.00050 0.00148 -0.00400 -0.00338 1.88109 A5 1.88919 0.00110 -0.00082 0.00942 0.00710 1.89629 A6 2.03048 -0.00036 0.00355 -0.00372 -0.00141 2.02907 A7 2.36350 -0.00074 -0.00221 -0.00513 -0.00859 2.35491 A8 1.87994 -0.00080 -0.00019 -0.00386 -0.00468 1.87526 A9 2.17475 -0.00004 -0.00457 -0.01892 -0.02467 2.15009 A10 2.19684 0.00069 0.00108 0.01789 0.01962 2.21647 A11 1.87994 -0.00080 -0.00019 -0.00386 -0.00468 1.87526 A12 2.17475 -0.00004 -0.00457 -0.01892 -0.02467 2.15009 A13 2.19684 0.00069 0.00108 0.01789 0.01962 2.21647 A14 2.03187 -0.00134 -0.01701 -0.03993 -0.05673 1.97513 A15 2.03187 -0.00134 -0.01701 -0.03993 -0.05673 1.97513 A16 2.12607 -0.00064 -0.00297 -0.00328 -0.00655 2.11952 A17 2.07020 0.00115 -0.00306 0.00751 0.00292 2.07313 A18 2.07429 -0.00049 0.00264 -0.00184 0.00041 2.07470 A19 2.09649 0.00133 0.00139 0.00869 0.01043 2.10691 A20 2.15701 -0.00279 -0.00428 -0.01985 -0.02481 2.13220 A21 2.00237 0.00133 0.00201 0.00890 0.01111 2.01349 A22 2.07020 0.00115 -0.00306 0.00751 0.00292 2.07313 A23 2.07429 -0.00049 0.00264 -0.00184 0.00041 2.07470 A24 2.12607 -0.00064 -0.00297 -0.00328 -0.00655 2.11952 A25 2.09649 0.00133 0.00139 0.00869 0.01043 2.10691 A26 2.15701 -0.00279 -0.00428 -0.01985 -0.02481 2.13220 A27 2.00237 0.00133 0.00201 0.00890 0.01111 2.01349 A28 1.87004 0.00094 0.00596 0.01299 0.01906 1.88910 A29 1.89105 -0.00163 0.00101 -0.01014 -0.00945 1.88160 A30 1.99046 0.00126 -0.00234 0.00602 0.00262 1.99308 A31 1.87113 -0.00053 0.00217 -0.00458 -0.00154 1.86960 A32 1.93231 -0.00109 -0.02429 -0.01067 -0.03564 1.89666 A33 1.90471 0.00093 0.01839 0.00569 0.02488 1.92959 A34 1.84689 0.00401 -0.00020 -0.01882 -0.02077 1.82612 A35 1.99046 0.00126 -0.00234 0.00602 0.00262 1.99308 A36 1.87004 0.00094 0.00596 0.01299 0.01906 1.88910 A37 1.89105 -0.00163 0.00101 -0.01014 -0.00945 1.88160 A38 1.93231 -0.00109 -0.02429 -0.01067 -0.03564 1.89666 A39 1.90471 0.00093 0.01839 0.00569 0.02488 1.92959 A40 1.87113 -0.00053 0.00217 -0.00458 -0.00154 1.86960 A41 1.84689 0.00401 -0.00020 -0.01882 -0.02077 1.82612 D1 0.05912 -0.00143 0.01213 -0.10266 -0.09072 -0.03160 D2 -3.08761 -0.00013 -0.00500 -0.01092 -0.01598 -3.10359 D3 -0.03648 0.00088 -0.00747 0.06324 0.05600 0.01952 D4 -2.92309 0.00136 0.00879 0.07928 0.08741 -2.83568 D5 3.11167 -0.00078 0.01469 -0.05392 -0.03877 3.07290 D6 0.22506 -0.00030 0.03095 -0.03788 -0.00735 0.21770 D7 -0.05912 0.00143 -0.01213 0.10266 0.09072 0.03160 D8 3.08761 0.00013 0.00500 0.01092 0.01598 3.10359 D9 0.03648 -0.00088 0.00747 -0.06324 -0.05600 -0.01952 D10 2.92309 -0.00136 -0.00879 -0.07928 -0.08741 2.83568 D11 -3.11167 0.00078 -0.01469 0.05392 0.03877 -3.07290 D12 -0.22506 0.00030 -0.03095 0.03788 0.00735 -0.21770 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.88252 -0.00063 -0.01734 -0.02319 -0.04141 2.84111 D15 -2.88252 0.00063 0.01734 0.02319 0.04141 -2.84111 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.37886 0.00159 0.01893 0.01482 0.03355 2.41241 D18 -1.06375 0.00078 -0.00059 -0.00868 -0.00961 -1.07336 D19 -2.37886 -0.00159 -0.01893 -0.01482 -0.03355 -2.41241 D20 1.06375 -0.00078 0.00059 0.00868 0.00961 1.07336 D21 -0.42913 -0.00223 -0.02796 -0.02141 -0.04915 -0.47828 D22 0.42913 0.00223 0.02796 0.02141 0.04915 0.47828 D23 0.03027 -0.00049 0.00584 -0.02379 -0.01821 0.01207 D24 2.90952 -0.00083 0.00189 -0.03296 -0.03130 2.87822 D25 2.99981 -0.00043 -0.03062 -0.00780 -0.03865 2.96117 D26 -0.40413 -0.00077 -0.03458 -0.01697 -0.05174 -0.45586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.97473 -0.00004 0.03551 -0.01533 0.02062 -2.95411 D29 2.97473 0.00004 -0.03551 0.01533 -0.02062 2.95411 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.38763 0.00071 0.03326 0.01562 0.04914 0.43677 D32 2.53237 0.00083 0.00473 0.01545 0.01920 2.55157 D33 -1.73717 -0.00013 0.01071 0.01172 0.02239 -1.71479 D34 -3.00353 0.00042 0.02947 0.00716 0.03697 -2.96656 D35 -0.85878 0.00055 0.00095 0.00699 0.00703 -0.85175 D36 1.15486 -0.00041 0.00693 0.00327 0.01021 1.16507 D37 -2.99981 0.00043 0.03062 0.00780 0.03865 -2.96117 D38 0.40413 0.00077 0.03458 0.01697 0.05174 0.45586 D39 -0.03027 0.00049 -0.00584 0.02379 0.01821 -0.01207 D40 -2.90952 0.00083 -0.00189 0.03296 0.03130 -2.87822 D41 -2.53237 -0.00083 -0.00473 -0.01545 -0.01920 -2.55157 D42 1.73717 0.00013 -0.01071 -0.01172 -0.02239 1.71479 D43 -0.38763 -0.00071 -0.03326 -0.01562 -0.04914 -0.43677 D44 0.85878 -0.00055 -0.00095 -0.00699 -0.00703 0.85175 D45 -1.15486 0.00041 -0.00693 -0.00327 -0.01021 -1.16507 D46 3.00353 -0.00042 -0.02947 -0.00716 -0.03697 2.96656 D47 0.61480 0.00161 -0.03490 -0.01343 -0.04793 0.56686 D48 2.64168 -0.00008 -0.02983 -0.02100 -0.05017 2.59150 D49 -1.56558 0.00010 -0.01972 -0.02289 -0.04101 -1.60659 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.11043 -0.00130 0.01329 -0.01324 -0.00018 -2.11061 D52 2.11725 -0.00057 0.01273 -0.00481 0.00813 2.12537 D53 2.11043 0.00130 -0.01329 0.01324 0.00018 2.11061 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.05551 0.00074 -0.00056 0.00843 0.00831 -2.04720 D56 -2.11725 0.00057 -0.01273 0.00481 -0.00813 -2.12537 D57 2.05551 -0.00074 0.00056 -0.00843 -0.00831 2.04720 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.61480 -0.00161 0.03490 0.01343 0.04793 -0.56686 D60 1.56558 -0.00010 0.01972 0.02289 0.04101 1.60659 D61 -2.64168 0.00008 0.02983 0.02100 0.05017 -2.59150 Item Value Threshold Converged? Maximum Force 0.008490 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.103256 0.001800 NO RMS Displacement 0.032183 0.001200 NO Predicted change in Energy=-3.203534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545141 -1.447782 -1.138295 2 8 0 -0.262430 -2.228564 0.000000 3 6 0 -0.545141 -1.447782 1.138295 4 6 0 -1.070538 -0.127710 0.691831 5 6 0 -1.070538 -0.127710 -0.691831 6 1 0 -1.615820 0.547596 1.345753 7 1 0 -1.615820 0.547596 -1.345753 8 8 0 -0.391980 -1.992736 2.217455 9 8 0 -0.391980 -1.992736 -2.217455 10 6 0 1.586173 0.460936 0.715106 11 6 0 0.632293 1.184203 1.372704 12 1 0 2.232283 -0.254448 1.246618 13 1 0 0.493777 1.075514 2.462460 14 6 0 1.586173 0.460936 -0.715106 15 6 0 0.632293 1.184203 -1.372704 16 1 0 2.232283 -0.254448 -1.246618 17 1 0 0.493777 1.075514 -2.462460 18 6 0 -0.022671 2.379769 -0.760191 19 1 0 -1.096494 2.421286 -1.123322 20 1 0 0.493752 3.292173 -1.153369 21 6 0 -0.022671 2.379769 0.760191 22 1 0 -1.096494 2.421286 1.123322 23 1 0 0.493752 3.292173 1.153369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408993 0.000000 3 C 2.276590 1.408993 0.000000 4 C 2.316893 2.354836 1.489282 0.000000 5 C 1.489282 2.354836 2.316893 1.383662 0.000000 6 H 3.361306 3.368943 2.273967 1.086731 2.214750 7 H 2.273967 3.368943 3.361306 2.214750 1.086731 8 O 3.403159 2.233720 1.218614 2.503256 3.521748 9 O 1.218614 2.233720 3.403159 3.521748 2.503256 10 C 3.408929 3.340975 2.892194 2.721242 3.063346 11 C 3.823455 3.785739 2.892860 2.254847 2.980445 12 H 3.850446 3.416838 3.024874 3.351489 3.831745 13 H 4.517942 4.189568 3.033114 2.651406 3.720804 14 C 2.892194 3.340975 3.408929 3.063346 2.721242 15 C 2.892860 3.785739 3.823455 2.980445 2.254847 16 H 3.024874 3.416838 3.850446 3.831745 3.351489 17 H 3.033114 4.189568 4.517942 3.720804 2.651406 18 C 3.881505 4.676762 4.304343 3.081208 2.718483 19 H 3.908184 4.855782 4.515372 3.129351 2.585390 20 H 4.852493 5.690396 5.366395 4.188958 3.788881 21 C 4.304343 4.676762 3.881505 2.718483 3.081208 22 H 4.515372 4.855782 3.908184 2.585390 3.129351 23 H 5.366395 5.690396 4.852493 3.788881 4.188958 6 7 8 9 10 6 H 0.000000 7 H 2.691505 0.000000 8 O 2.951430 4.543954 0.000000 9 O 4.543954 2.951430 4.434910 0.000000 10 C 3.264657 3.808859 3.491511 4.305056 0.000000 11 C 2.336666 3.584590 3.443208 4.902175 1.365810 12 H 3.932047 4.708668 3.294075 4.680620 1.100789 13 H 2.444613 4.385382 3.202928 5.665715 2.150414 14 C 3.808859 3.264657 4.305056 3.491511 1.430212 15 C 3.584590 2.336666 4.902175 3.443208 2.406647 16 H 4.708668 3.932047 4.680620 3.294075 2.185770 17 H 4.385382 2.444613 5.665715 3.202928 3.415839 18 C 3.214029 2.497571 5.302977 4.623722 2.906338 19 H 3.142729 1.957010 5.580388 4.601854 3.797301 20 H 4.269497 3.466988 6.330659 5.463247 3.563774 21 C 2.497571 3.214029 4.623722 5.302977 2.504463 22 H 1.957010 3.142729 4.601854 5.580388 3.347584 23 H 3.466988 4.269497 5.463247 6.330659 3.066164 11 12 13 14 15 11 C 0.000000 12 H 2.155361 0.000000 13 H 1.103888 2.503891 0.000000 14 C 2.406647 2.185770 3.415839 0.000000 15 C 2.745407 3.389768 3.839203 1.365810 0.000000 16 H 3.389768 2.493236 4.306792 1.100789 2.155361 17 H 3.839203 4.306792 4.924920 2.150414 1.103888 18 C 2.531323 4.006394 3.514723 2.504463 1.494499 19 H 3.278601 4.884355 4.147035 3.347584 2.140391 20 H 3.292989 4.621790 4.241203 3.066164 2.123873 21 C 1.494499 3.501503 2.205792 2.906338 2.531323 22 H 2.140391 4.272647 2.476562 3.797301 3.278601 23 H 2.123873 3.950911 2.574353 3.563774 3.292989 16 17 18 19 20 16 H 0.000000 17 H 2.503891 0.000000 18 C 3.501503 2.205792 0.000000 19 H 4.272647 2.476562 1.134321 0.000000 20 H 3.950911 2.574353 1.119716 1.813348 0.000000 21 C 4.006394 3.514723 1.520382 2.168511 2.181946 22 H 4.884355 4.147035 2.168511 2.246644 2.910438 23 H 4.621790 4.241203 2.181946 2.910438 2.306739 21 22 23 21 C 0.000000 22 H 1.134321 0.000000 23 H 1.119716 1.813348 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 0.229306 -1.466559 1.138295 2 8 0 -0.215517 -2.167757 0.000000 3 6 0 0.229306 -1.466559 -1.138295 4 6 0 1.027667 -0.291293 -0.691831 5 6 0 1.027667 -0.291293 0.691831 6 1 0 1.706049 0.250157 -1.345753 7 1 0 1.706049 0.250157 1.345753 8 8 0 -0.038047 -1.965514 -2.217455 9 8 0 -0.038047 -1.965514 2.217455 10 6 0 -1.438955 0.857791 -0.715106 11 6 0 -0.351268 1.357733 -1.372704 12 1 0 -2.224445 0.299010 -1.246618 13 1 0 -0.239526 1.221668 -2.462460 14 6 0 -1.438955 0.857791 0.715106 15 6 0 -0.351268 1.357733 1.372704 16 1 0 -2.224445 0.299010 1.246618 17 1 0 -0.239526 1.221668 2.462460 18 6 0 0.546678 2.383427 0.760191 19 1 0 1.604082 2.191810 1.123322 20 1 0 0.239722 3.385900 1.153369 21 6 0 0.546678 2.383427 -0.760191 22 1 0 1.604082 2.191810 -1.123322 23 1 0 0.239722 3.385900 -1.153369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516260 0.8507820 0.6469312 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 468.1861201443 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003380 Ang= 0.39 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= 5 Cut=1.00D-07 Err=2.79D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.530261098511E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.006480367 -0.002174137 -0.000226515 2 8 0.004053358 0.000570695 0.000000000 3 6 -0.006480367 -0.002174137 0.000226515 4 6 -0.011115360 -0.011410574 -0.012512198 5 6 -0.011115360 -0.011410574 0.012512198 6 1 -0.003621514 -0.002587255 0.004533915 7 1 -0.003621514 -0.002587255 -0.004533915 8 8 0.002474283 0.000018281 0.002460638 9 8 0.002474283 0.000018281 -0.002460638 10 6 -0.001801968 -0.000193450 -0.005002887 11 6 0.015247260 0.015296069 0.004770476 12 1 0.000625924 0.000608056 -0.000185492 13 1 0.000247250 -0.000149791 -0.000907055 14 6 -0.001801968 -0.000193450 0.005002887 15 6 0.015247260 0.015296069 -0.004770476 16 1 0.000625924 0.000608056 0.000185492 17 1 0.000247250 -0.000149791 0.000907055 18 6 -0.004993961 -0.006561016 -0.002168238 19 1 0.006026455 0.004893506 0.000923742 20 1 0.001365319 0.001974963 0.000403271 21 6 -0.004993961 -0.006561016 0.002168238 22 1 0.006026455 0.004893506 -0.000923742 23 1 0.001365319 0.001974963 -0.000403271 ------------------------------------------------------------------- Cartesian Forces: Max 0.015296069 RMS 0.005840776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019205515 RMS 0.002867436 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= -3.28D-03 DEPred=-3.20D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 1.4270D+00 1.3249D+00 Trust test= 1.02D+00 RLast= 4.42D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.01059 0.01207 0.01438 0.01446 Eigenvalues --- 0.01526 0.01540 0.01644 0.01719 0.01927 Eigenvalues --- 0.02143 0.02211 0.02226 0.02590 0.02753 Eigenvalues --- 0.03337 0.03917 0.05572 0.05604 0.06776 Eigenvalues --- 0.07304 0.07505 0.08057 0.09023 0.10249 Eigenvalues --- 0.12775 0.14814 0.15067 0.15510 0.15714 Eigenvalues --- 0.15835 0.16328 0.20609 0.21404 0.22140 Eigenvalues --- 0.24637 0.24853 0.24906 0.29438 0.30361 Eigenvalues --- 0.30955 0.31348 0.31490 0.32210 0.33159 Eigenvalues --- 0.33370 0.33651 0.33670 0.33711 0.33736 Eigenvalues --- 0.34621 0.34907 0.38444 0.39471 0.41888 Eigenvalues --- 0.44485 0.52179 0.52876 0.61715 0.92631 Eigenvalues --- 0.956751000.000001000.000001000.000001000.00000 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=-3.90382783D-03 EMin= 4.82413025D-03 Quartic linear search produced a step of 0.15745. Iteration 1 RMS(Cart)= 0.03179323 RMS(Int)= 0.00283667 Iteration 2 RMS(Cart)= 0.00345053 RMS(Int)= 0.00068147 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00068147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068147 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000101 ClnCor: largest displacement from symmetrization is 2.78D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66261 0.00150 -0.00101 -0.00065 -0.00172 2.66089 R2 2.81434 0.00130 0.00077 0.00604 0.00684 2.82117 R3 2.30285 0.00248 -0.00043 0.00076 0.00033 2.30318 R4 2.66261 0.00150 -0.00101 -0.00065 -0.00172 2.66089 R5 2.81434 0.00130 0.00077 0.00604 0.00684 2.82117 R6 2.30285 0.00248 -0.00043 0.00076 0.00033 2.30318 R7 2.61474 -0.00158 0.00101 -0.00013 0.00147 2.61621 R8 2.05362 0.00442 0.00022 0.01749 0.01803 2.07165 R9 4.26104 0.01921 0.00000 0.00000 0.00000 4.26104 R10 2.05362 0.00442 0.00022 0.01749 0.01803 2.07165 R11 4.26104 0.01921 0.00000 0.00000 0.00000 4.26104 R12 3.69821 0.00514 0.03354 0.18793 0.22139 3.91960 R13 3.69821 0.00514 0.03354 0.18793 0.22139 3.91960 R14 2.58101 -0.00134 0.00251 0.00767 0.01018 2.59118 R15 2.08019 -0.00012 0.00032 0.00101 0.00133 2.08152 R16 2.70271 -0.00581 0.00082 -0.01405 -0.01323 2.68948 R17 2.08605 -0.00091 0.00009 -0.00204 -0.00195 2.08409 R18 2.82419 -0.00413 0.00053 -0.00795 -0.00742 2.81678 R19 2.58101 -0.00134 0.00251 0.00767 0.01018 2.59118 R20 2.08019 -0.00012 0.00032 0.00101 0.00133 2.08152 R21 2.08605 -0.00091 0.00009 -0.00204 -0.00195 2.08409 R22 2.82419 -0.00413 0.00053 -0.00795 -0.00742 2.81678 R23 2.14356 -0.00373 -0.00046 -0.01921 -0.01985 2.12371 R24 2.11596 0.00210 -0.00093 0.00636 0.00543 2.12138 R25 2.87311 0.00006 0.00276 0.01322 0.01545 2.88856 R26 2.14356 -0.00373 -0.00046 -0.01921 -0.01985 2.12371 R27 2.11596 0.00210 -0.00093 0.00636 0.00543 2.12138 A1 1.89629 -0.00064 0.00112 0.00481 0.00356 1.89985 A2 2.02907 0.00071 -0.00022 0.00590 0.00252 2.03159 A3 2.35491 0.00013 -0.00135 -0.00001 -0.00448 2.35044 A4 1.88109 0.00009 -0.00053 -0.00297 -0.00280 1.87829 A5 1.89629 -0.00064 0.00112 0.00481 0.00356 1.89985 A6 2.02907 0.00071 -0.00022 0.00590 0.00252 2.03159 A7 2.35491 0.00013 -0.00135 -0.00001 -0.00448 2.35044 A8 1.87526 0.00063 -0.00074 -0.00172 -0.00236 1.87290 A9 2.15009 -0.00129 -0.00388 -0.02137 -0.02591 2.12418 A10 2.21647 0.00074 0.00309 0.01735 0.02052 2.23699 A11 1.87526 0.00063 -0.00074 -0.00172 -0.00236 1.87290 A12 2.15009 -0.00129 -0.00388 -0.02137 -0.02591 2.12418 A13 2.21647 0.00074 0.00309 0.01735 0.02052 2.23699 A14 1.97513 -0.00044 -0.00893 -0.03795 -0.04642 1.92872 A15 1.97513 -0.00044 -0.00893 -0.03795 -0.04642 1.92872 A16 2.11952 0.00002 -0.00103 -0.00049 -0.00143 2.11809 A17 2.07313 0.00057 0.00046 0.00404 0.00419 2.07732 A18 2.07470 -0.00044 0.00006 -0.00063 -0.00049 2.07421 A19 2.10691 -0.00026 0.00164 0.00197 0.00369 2.11060 A20 2.13220 -0.00015 -0.00391 -0.01240 -0.01651 2.11569 A21 2.01349 0.00038 0.00175 0.00750 0.00925 2.02274 A22 2.07313 0.00057 0.00046 0.00404 0.00419 2.07732 A23 2.07470 -0.00044 0.00006 -0.00063 -0.00049 2.07421 A24 2.11952 0.00002 -0.00103 -0.00049 -0.00143 2.11809 A25 2.10691 -0.00026 0.00164 0.00197 0.00369 2.11060 A26 2.13220 -0.00015 -0.00391 -0.01240 -0.01651 2.11569 A27 2.01349 0.00038 0.00175 0.00750 0.00925 2.02274 A28 1.88910 0.00100 0.00300 0.01148 0.01475 1.90385 A29 1.88160 -0.00029 -0.00149 -0.00676 -0.00833 1.87327 A30 1.99308 -0.00023 0.00041 0.00095 0.00121 1.99429 A31 1.86960 -0.00042 -0.00024 -0.00247 -0.00253 1.86707 A32 1.89666 0.00065 -0.00561 -0.00134 -0.00736 1.88931 A33 1.92959 -0.00069 0.00392 -0.00180 0.00236 1.93195 A34 1.82612 0.00376 -0.00327 -0.02641 -0.03019 1.79593 A35 1.99308 -0.00023 0.00041 0.00095 0.00121 1.99429 A36 1.88910 0.00100 0.00300 0.01148 0.01475 1.90385 A37 1.88160 -0.00029 -0.00149 -0.00676 -0.00833 1.87327 A38 1.89666 0.00065 -0.00561 -0.00134 -0.00736 1.88931 A39 1.92959 -0.00069 0.00392 -0.00180 0.00236 1.93195 A40 1.86960 -0.00042 -0.00024 -0.00247 -0.00253 1.86707 A41 1.82612 0.00376 -0.00327 -0.02641 -0.03019 1.79593 D1 -0.03160 0.00179 -0.01428 0.08711 0.07277 0.04117 D2 -3.10359 -0.00060 -0.00252 -0.04059 -0.04372 3.13588 D3 0.01952 -0.00110 0.00882 -0.05377 -0.04498 -0.02546 D4 -2.83568 -0.00155 0.01376 -0.03816 -0.02486 -2.86054 D5 3.07290 0.00195 -0.00610 0.10849 0.10229 -3.10799 D6 0.21770 0.00151 -0.00116 0.12409 0.12241 0.34011 D7 0.03160 -0.00179 0.01428 -0.08711 -0.07277 -0.04117 D8 3.10359 0.00060 0.00252 0.04059 0.04372 -3.13588 D9 -0.01952 0.00110 -0.00882 0.05377 0.04498 0.02546 D10 2.83568 0.00155 -0.01376 0.03816 0.02486 2.86054 D11 -3.07290 -0.00195 0.00610 -0.10849 -0.10229 3.10799 D12 -0.21770 -0.00151 0.00116 -0.12409 -0.12241 -0.34011 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.84111 0.00004 -0.00652 -0.02481 -0.03212 2.80898 D15 -2.84111 -0.00004 0.00652 0.02481 0.03212 -2.80898 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.41241 0.00076 0.00528 0.00637 0.01152 2.42393 D18 -1.07336 0.00117 -0.00151 -0.01751 -0.01945 -1.09281 D19 -2.41241 -0.00076 -0.00528 -0.00637 -0.01152 -2.42393 D20 1.07336 -0.00117 0.00151 0.01751 0.01945 1.09281 D21 -0.47828 -0.00074 -0.00774 -0.00463 -0.01246 -0.49075 D22 0.47828 0.00074 0.00774 0.00463 0.01246 0.49075 D23 0.01207 -0.00032 -0.00287 -0.02419 -0.02712 -0.01506 D24 2.87822 -0.00040 -0.00493 -0.03593 -0.04089 2.83733 D25 2.96117 0.00052 -0.00608 -0.00669 -0.01295 2.94822 D26 -0.45586 0.00044 -0.00815 -0.01843 -0.02672 -0.48258 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.95411 -0.00087 0.00325 -0.01704 -0.01369 -2.96780 D29 2.95411 0.00087 -0.00325 0.01704 0.01369 2.96780 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.43677 -0.00062 0.00774 0.01671 0.02454 0.46131 D32 2.55157 0.00078 0.00302 0.02395 0.02668 2.57826 D33 -1.71479 0.00065 0.00352 0.02344 0.02689 -1.68789 D34 -2.96656 -0.00078 0.00582 0.00495 0.01086 -2.95570 D35 -0.85175 0.00061 0.00111 0.01218 0.01300 -0.83875 D36 1.16507 0.00048 0.00161 0.01167 0.01321 1.17829 D37 -2.96117 -0.00052 0.00608 0.00669 0.01295 -2.94822 D38 0.45586 -0.00044 0.00815 0.01843 0.02672 0.48258 D39 -0.01207 0.00032 0.00287 0.02419 0.02712 0.01506 D40 -2.87822 0.00040 0.00493 0.03593 0.04089 -2.83733 D41 -2.55157 -0.00078 -0.00302 -0.02395 -0.02668 -2.57826 D42 1.71479 -0.00065 -0.00352 -0.02344 -0.02689 1.68789 D43 -0.43677 0.00062 -0.00774 -0.01671 -0.02454 -0.46131 D44 0.85175 -0.00061 -0.00111 -0.01218 -0.01300 0.83875 D45 -1.16507 -0.00048 -0.00161 -0.01167 -0.01321 -1.17829 D46 2.96656 0.00078 -0.00582 -0.00495 -0.01086 2.95570 D47 0.56686 0.00146 -0.00755 -0.00723 -0.01454 0.55232 D48 2.59150 0.00140 -0.00790 -0.01061 -0.01816 2.57334 D49 -1.60659 0.00070 -0.00646 -0.01486 -0.02074 -1.62734 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.11061 -0.00159 -0.00003 -0.01437 -0.01435 -2.12496 D52 2.12537 -0.00108 0.00128 -0.00955 -0.00826 2.11712 D53 2.11061 0.00159 0.00003 0.01437 0.01435 2.12496 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.04720 0.00052 0.00131 0.00482 0.00609 -2.04111 D56 -2.12537 0.00108 -0.00128 0.00955 0.00826 -2.11712 D57 2.04720 -0.00052 -0.00131 -0.00482 -0.00609 2.04111 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.56686 -0.00146 0.00755 0.00723 0.01454 -0.55232 D60 1.60659 -0.00070 0.00646 0.01486 0.02074 1.62734 D61 -2.59150 -0.00140 0.00790 0.01061 0.01816 -2.57334 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.125555 0.001800 NO RMS Displacement 0.034055 0.001200 NO Predicted change in Energy=-2.341718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559405 -1.468545 -1.136399 2 8 0 -0.221252 -2.228118 0.000000 3 6 0 -0.559405 -1.468545 1.136399 4 6 0 -1.085480 -0.143894 0.692220 5 6 0 -1.085480 -0.143894 -0.692220 6 1 0 -1.647700 0.509349 1.369712 7 1 0 -1.647700 0.509349 -1.369712 8 8 0 -0.325539 -1.978528 2.218374 9 8 0 -0.325539 -1.978528 -2.218374 10 6 0 1.557624 0.455810 0.711605 11 6 0 0.604242 1.182943 1.376824 12 1 0 2.212067 -0.253152 1.242985 13 1 0 0.458009 1.065829 2.463649 14 6 0 1.557624 0.455810 -0.711605 15 6 0 0.604242 1.182943 -1.376824 16 1 0 2.212067 -0.253152 -1.242985 17 1 0 0.458009 1.065829 -2.463649 18 6 0 -0.009772 2.395208 -0.764280 19 1 0 -1.073181 2.486167 -1.116207 20 1 0 0.544180 3.287392 -1.160950 21 6 0 -0.009772 2.395208 0.764280 22 1 0 -1.073181 2.486167 1.116207 23 1 0 0.544180 3.287392 1.160950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408084 0.000000 3 C 2.272798 1.408084 0.000000 4 C 2.318470 2.360095 1.492900 0.000000 5 C 1.492900 2.360095 2.318470 1.384440 0.000000 6 H 3.372987 3.377068 2.269556 1.096272 2.234812 7 H 2.269556 3.377068 3.372987 2.234812 1.096272 8 O 3.401364 2.234805 1.218788 2.504503 3.523485 9 O 1.218788 2.234805 3.401364 3.523485 2.504503 10 C 3.405888 3.297613 2.892301 2.710354 3.052273 11 C 3.834156 3.769936 2.905558 2.254847 2.982716 12 H 3.849637 3.371430 3.028134 3.345010 3.825018 13 H 4.518687 4.169059 3.036409 2.642678 3.715548 14 C 2.892301 3.297613 3.405888 3.052273 2.710354 15 C 2.905558 3.769936 3.834156 2.982716 2.254847 16 H 3.028134 3.371430 3.849637 3.825018 3.345010 17 H 3.036409 4.169059 4.518687 3.715548 2.642678 18 C 3.920352 4.690841 4.340883 3.118586 2.758510 19 H 3.987998 4.918962 4.580169 3.191831 2.664046 20 H 4.882360 5.688105 5.395799 4.226553 3.827430 21 C 4.340883 4.690841 3.920352 2.758510 3.118586 22 H 4.580169 4.918962 3.987998 2.664046 3.191831 23 H 5.395799 5.688105 4.882360 3.827430 4.226553 6 7 8 9 10 6 H 0.000000 7 H 2.739424 0.000000 8 O 2.942425 4.562017 0.000000 9 O 4.562017 2.942425 4.436748 0.000000 10 C 3.272625 3.822152 3.426757 4.249363 0.000000 11 C 2.350536 3.615028 3.401117 4.876970 1.371195 12 H 3.936402 4.722858 3.219899 4.625729 1.101493 13 H 2.437289 4.408893 3.153128 5.639450 2.156604 14 C 3.822152 3.272625 4.249363 3.426757 1.423209 15 C 3.615028 2.350536 4.876970 3.401117 2.408151 16 H 4.722858 3.936402 4.625729 3.219899 2.179757 17 H 4.408893 2.437289 5.639450 3.153128 3.415189 18 C 3.285300 2.570179 5.303348 4.619920 2.897625 19 H 3.227643 2.074162 5.622446 4.659104 3.792675 20 H 4.350415 3.544777 6.317132 5.440999 3.542793 21 C 2.570179 3.285300 4.619920 5.303348 2.494147 22 H 2.074162 3.227643 4.659104 5.622446 3.347714 23 H 3.544777 4.350415 5.440999 6.317132 3.040861 11 12 13 14 15 11 C 0.000000 12 H 2.159949 0.000000 13 H 1.102855 2.511265 0.000000 14 C 2.408151 2.179757 3.415189 0.000000 15 C 2.753648 3.392766 3.845040 1.371195 0.000000 16 H 3.392766 2.485969 4.307617 1.101493 2.159949 17 H 3.845040 4.307617 4.927299 2.156604 1.102855 18 C 2.535927 3.997435 3.522158 2.494147 1.490574 19 H 3.275262 4.884927 4.144547 3.347714 2.140109 20 H 3.297364 4.593060 4.252115 3.040861 2.116345 21 C 1.490574 3.489919 2.207696 2.897625 2.535927 22 H 2.140109 4.279345 2.485459 3.792675 3.275262 23 H 2.116345 3.914591 2.576779 3.542793 3.297364 16 17 18 19 20 16 H 0.000000 17 H 2.511265 0.000000 18 C 3.489919 2.207696 0.000000 19 H 4.279345 2.485459 1.123817 0.000000 20 H 3.914591 2.576779 1.122587 1.805497 0.000000 21 C 3.997435 3.522158 1.528560 2.162254 2.193026 22 H 4.884927 4.144547 2.162254 2.232413 2.905728 23 H 4.593060 4.252115 2.193026 2.905728 2.321899 21 22 23 21 C 0.000000 22 H 1.123817 0.000000 23 H 1.122587 1.805497 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 0.264107 -1.486811 1.136399 2 8 0 -0.221190 -2.161930 0.000000 3 6 0 0.264107 -1.486811 -1.136399 4 6 0 1.048116 -0.296524 -0.692220 5 6 0 1.048116 -0.296524 0.692220 6 1 0 1.731231 0.228996 -1.369712 7 1 0 1.731231 0.228996 1.369712 8 8 0 -0.068410 -1.938705 -2.218374 9 8 0 -0.068410 -1.938705 2.218374 10 6 0 -1.418230 0.827211 -0.711605 11 6 0 -0.337097 1.345682 -1.376824 12 1 0 -2.202958 0.265852 -1.242985 13 1 0 -0.217681 1.201323 -2.463649 14 6 0 -1.418230 0.827211 0.711605 15 6 0 -0.337097 1.345682 1.376824 16 1 0 -2.202958 0.265852 1.242985 17 1 0 -0.217681 1.201323 2.463649 18 6 0 0.510208 2.408072 0.764280 19 1 0 1.569942 2.281280 1.116207 20 1 0 0.148890 3.394127 1.160950 21 6 0 0.510208 2.408072 -0.764280 22 1 0 1.569942 2.281280 -1.116207 23 1 0 0.148890 3.394127 -1.160950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542603 0.8536616 0.6471109 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 468.1971945897 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002897 Ang= -0.33 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=8.40D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.543662460018E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9988 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 0.006393512 0.005286913 -0.000433027 2 8 -0.004305009 -0.002147094 0.000000000 3 6 0.006393512 0.005286913 0.000433027 4 6 -0.017101127 -0.010106629 -0.006774483 5 6 -0.017101127 -0.010106629 0.006774483 6 1 0.000874025 -0.003580077 -0.001598829 7 1 0.000874025 -0.003580077 0.001598829 8 8 -0.002118918 -0.002071008 0.002175195 9 8 -0.002118918 -0.002071008 -0.002175195 10 6 -0.002398032 0.001475089 0.001262222 11 6 0.017225034 0.010092866 0.000997142 12 1 -0.000359240 0.000217987 -0.000098921 13 1 0.000404357 -0.000128881 -0.000649299 14 6 -0.002398032 0.001475089 -0.001262222 15 6 0.017225034 0.010092866 -0.000997142 16 1 -0.000359240 0.000217987 0.000098921 17 1 0.000404357 -0.000128881 0.000649299 18 6 -0.001968196 -0.004125154 0.003828914 19 1 0.000378271 0.002859841 -0.001463757 20 1 0.000822817 0.001152600 0.001760063 21 6 -0.001968196 -0.004125154 -0.003828914 22 1 0.000378271 0.002859841 0.001463757 23 1 0.000822817 0.001152600 -0.001760063 ------------------------------------------------------------------- Cartesian Forces: Max 0.017225034 RMS 0.005415249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016808990 RMS 0.002510743 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.34D-03 DEPred=-2.34D-03 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 2.2282D+00 1.3375D+00 Trust test= 5.72D-01 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01095 0.01199 0.01360 0.01485 Eigenvalues --- 0.01545 0.01675 0.01725 0.01792 0.01948 Eigenvalues --- 0.02141 0.02202 0.02233 0.02626 0.03292 Eigenvalues --- 0.03967 0.04563 0.05494 0.05595 0.06361 Eigenvalues --- 0.07299 0.07698 0.07957 0.08772 0.10468 Eigenvalues --- 0.12495 0.14608 0.14988 0.15378 0.15742 Eigenvalues --- 0.15864 0.16337 0.20504 0.21442 0.22129 Eigenvalues --- 0.24648 0.24896 0.24958 0.29615 0.30242 Eigenvalues --- 0.30955 0.31245 0.31559 0.32146 0.33146 Eigenvalues --- 0.33459 0.33651 0.33652 0.33711 0.33727 Eigenvalues --- 0.34720 0.35292 0.39001 0.39823 0.41879 Eigenvalues --- 0.43940 0.52122 0.53646 0.60681 0.92631 Eigenvalues --- 0.949911000.000001000.000001000.000001000.00000 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=-1.48722918D-03 EMin= 5.03773683D-03 Quartic linear search produced a step of -0.24193. Iteration 1 RMS(Cart)= 0.01272389 RMS(Int)= 0.00025892 Iteration 2 RMS(Cart)= 0.00026633 RMS(Int)= 0.00011405 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011405 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66089 0.00129 0.00042 0.00232 0.00277 2.66366 R2 2.82117 -0.00083 -0.00165 0.00022 -0.00144 2.81973 R3 2.30318 0.00239 -0.00008 0.00271 0.00264 2.30581 R4 2.66089 0.00129 0.00042 0.00232 0.00277 2.66366 R5 2.82117 -0.00083 -0.00165 0.00022 -0.00144 2.81973 R6 2.30318 0.00239 -0.00008 0.00271 0.00264 2.30581 R7 2.61621 -0.00155 -0.00036 -0.00589 -0.00646 2.60976 R8 2.07165 -0.00297 -0.00436 0.00069 -0.00378 2.06788 R9 4.26104 0.01681 0.00000 0.00000 0.00000 4.26104 R10 2.07165 -0.00297 -0.00436 0.00069 -0.00378 2.06788 R11 4.26104 0.01681 0.00000 0.00000 0.00000 4.26104 R12 3.91960 0.00192 -0.05356 0.12589 0.07234 3.99194 R13 3.91960 0.00192 -0.05356 0.12589 0.07234 3.99194 R14 2.59118 -0.00458 -0.00246 -0.00432 -0.00682 2.58437 R15 2.08152 -0.00040 -0.00032 -0.00088 -0.00120 2.08032 R16 2.68948 -0.00247 0.00320 -0.01616 -0.01304 2.67644 R17 2.08409 -0.00068 0.00047 -0.00326 -0.00278 2.08131 R18 2.81678 -0.00096 0.00179 -0.00456 -0.00273 2.81404 R19 2.59118 -0.00458 -0.00246 -0.00432 -0.00682 2.58437 R20 2.08152 -0.00040 -0.00032 -0.00088 -0.00120 2.08032 R21 2.08409 -0.00068 0.00047 -0.00326 -0.00278 2.08131 R22 2.81678 -0.00096 0.00179 -0.00456 -0.00273 2.81404 R23 2.12371 0.00143 0.00480 -0.00625 -0.00141 2.12230 R24 2.12138 0.00070 -0.00131 0.00620 0.00489 2.12627 R25 2.88856 -0.00587 -0.00374 -0.00773 -0.01123 2.87733 R26 2.12371 0.00143 0.00480 -0.00625 -0.00141 2.12230 R27 2.12138 0.00070 -0.00131 0.00620 0.00489 2.12627 A1 1.89985 -0.00105 -0.00086 -0.00265 -0.00372 1.89613 A2 2.03159 0.00052 -0.00061 0.00393 0.00325 2.03484 A3 2.35044 0.00068 0.00108 0.00061 0.00164 2.35207 A4 1.87829 0.00043 0.00068 0.00195 0.00255 1.88084 A5 1.89985 -0.00105 -0.00086 -0.00265 -0.00372 1.89613 A6 2.03159 0.00052 -0.00061 0.00393 0.00325 2.03484 A7 2.35044 0.00068 0.00108 0.00061 0.00164 2.35207 A8 1.87290 0.00089 0.00057 0.00233 0.00294 1.87583 A9 2.12418 -0.00119 0.00627 -0.01545 -0.00891 2.11528 A10 2.23699 0.00035 -0.00497 0.00778 0.00253 2.23952 A11 1.87290 0.00089 0.00057 0.00233 0.00294 1.87583 A12 2.12418 -0.00119 0.00627 -0.01545 -0.00891 2.11528 A13 2.23699 0.00035 -0.00497 0.00778 0.00253 2.23952 A14 1.92872 0.00001 0.01123 -0.03239 -0.02142 1.90729 A15 1.92872 0.00001 0.01123 -0.03239 -0.02142 1.90729 A16 2.11809 0.00021 0.00035 0.00064 0.00098 2.11907 A17 2.07732 -0.00072 -0.00101 -0.00115 -0.00212 2.07520 A18 2.07421 0.00054 0.00012 0.00158 0.00169 2.07590 A19 2.11060 -0.00134 -0.00089 -0.00588 -0.00683 2.10377 A20 2.11569 0.00175 0.00399 0.00175 0.00587 2.12156 A21 2.02274 -0.00037 -0.00224 0.00255 0.00028 2.02302 A22 2.07732 -0.00072 -0.00101 -0.00115 -0.00212 2.07520 A23 2.07421 0.00054 0.00012 0.00158 0.00169 2.07590 A24 2.11809 0.00021 0.00035 0.00064 0.00098 2.11907 A25 2.11060 -0.00134 -0.00089 -0.00588 -0.00683 2.10377 A26 2.11569 0.00175 0.00399 0.00175 0.00587 2.12156 A27 2.02274 -0.00037 -0.00224 0.00255 0.00028 2.02302 A28 1.90385 0.00165 -0.00357 0.01351 0.00966 1.91351 A29 1.87327 0.00009 0.00202 -0.00226 -0.00036 1.87291 A30 1.99429 -0.00068 -0.00029 -0.00274 -0.00307 1.99122 A31 1.86707 -0.00029 0.00061 -0.00223 -0.00158 1.86549 A32 1.88931 0.00022 0.00178 0.01323 0.01521 1.90452 A33 1.93195 -0.00094 -0.00057 -0.01928 -0.01998 1.91197 A34 1.79593 0.00280 0.00730 -0.01976 -0.01243 1.78350 A35 1.99429 -0.00068 -0.00029 -0.00274 -0.00307 1.99122 A36 1.90385 0.00165 -0.00357 0.01351 0.00966 1.91351 A37 1.87327 0.00009 0.00202 -0.00226 -0.00036 1.87291 A38 1.88931 0.00022 0.00178 0.01323 0.01521 1.90452 A39 1.93195 -0.00094 -0.00057 -0.01928 -0.01998 1.91197 A40 1.86707 -0.00029 0.00061 -0.00223 -0.00158 1.86549 A41 1.79593 0.00280 0.00730 -0.01976 -0.01243 1.78350 D1 0.04117 -0.00235 -0.01761 -0.02710 -0.04471 -0.00354 D2 3.13588 0.00039 0.01058 0.00672 0.01746 -3.12985 D3 -0.02546 0.00145 0.01088 0.01676 0.02765 0.00219 D4 -2.86054 0.00117 0.00601 0.03086 0.03699 -2.82355 D5 -3.10799 -0.00198 -0.02475 -0.02593 -0.05067 3.12452 D6 0.34011 -0.00226 -0.02961 -0.01184 -0.04132 0.29879 D7 -0.04117 0.00235 0.01761 0.02710 0.04471 0.00354 D8 -3.13588 -0.00039 -0.01058 -0.00672 -0.01746 3.12985 D9 0.02546 -0.00145 -0.01088 -0.01676 -0.02765 -0.00219 D10 2.86054 -0.00117 -0.00601 -0.03086 -0.03699 2.82355 D11 3.10799 0.00198 0.02475 0.02593 0.05067 -3.12452 D12 -0.34011 0.00226 0.02961 0.01184 0.04132 -0.29879 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.80898 -0.00004 0.00777 -0.02079 -0.01287 2.79611 D15 -2.80898 0.00004 -0.00777 0.02079 0.01287 -2.79611 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.42393 -0.00014 -0.00279 -0.01903 -0.02180 2.40213 D18 -1.09281 0.00021 0.00471 -0.03868 -0.03388 -1.12669 D19 -2.42393 0.00014 0.00279 0.01903 0.02180 -2.40213 D20 1.09281 -0.00021 -0.00471 0.03868 0.03388 1.12669 D21 -0.49075 -0.00031 0.00302 0.02905 0.03183 -0.45892 D22 0.49075 0.00031 -0.00302 -0.02905 -0.03183 0.45892 D23 -0.01506 0.00020 0.00656 -0.00684 -0.00026 -0.01531 D24 2.83733 0.00032 0.00989 -0.01293 -0.00303 2.83431 D25 2.94822 0.00052 0.00313 0.00030 0.00349 2.95171 D26 -0.48258 0.00063 0.00646 -0.00579 0.00072 -0.48186 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.96780 -0.00028 0.00331 -0.00687 -0.00359 -2.97139 D29 2.96780 0.00028 -0.00331 0.00687 0.00359 2.97139 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.46131 -0.00056 -0.00594 0.00520 -0.00079 0.46052 D32 2.57826 0.00048 -0.00646 0.03037 0.02405 2.60231 D33 -1.68789 0.00103 -0.00651 0.03345 0.02697 -1.66092 D34 -2.95570 -0.00063 -0.00263 -0.00193 -0.00462 -2.96032 D35 -0.83875 0.00041 -0.00315 0.02324 0.02022 -0.81852 D36 1.17829 0.00096 -0.00320 0.02632 0.02314 1.20143 D37 -2.94822 -0.00052 -0.00313 -0.00030 -0.00349 -2.95171 D38 0.48258 -0.00063 -0.00646 0.00579 -0.00072 0.48186 D39 0.01506 -0.00020 -0.00656 0.00684 0.00026 0.01531 D40 -2.83733 -0.00032 -0.00989 0.01293 0.00303 -2.83431 D41 -2.57826 -0.00048 0.00646 -0.03037 -0.02405 -2.60231 D42 1.68789 -0.00103 0.00651 -0.03345 -0.02697 1.66092 D43 -0.46131 0.00056 0.00594 -0.00520 0.00079 -0.46052 D44 0.83875 -0.00041 0.00315 -0.02324 -0.02022 0.81852 D45 -1.17829 -0.00096 0.00320 -0.02632 -0.02314 -1.20143 D46 2.95570 0.00063 0.00263 0.00193 0.00462 2.96032 D47 0.55232 0.00136 0.00352 0.01763 0.02124 0.57357 D48 2.57334 0.00215 0.00439 0.02063 0.02489 2.59823 D49 -1.62734 0.00100 0.00502 0.00372 0.00850 -1.61884 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.12496 -0.00182 0.00347 -0.02522 -0.02173 -2.14669 D52 2.11712 -0.00108 0.00200 -0.01952 -0.01740 2.09971 D53 2.12496 0.00182 -0.00347 0.02522 0.02173 2.14669 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.04111 0.00074 -0.00147 0.00570 0.00433 -2.03678 D56 -2.11712 0.00108 -0.00200 0.01952 0.01740 -2.09971 D57 2.04111 -0.00074 0.00147 -0.00570 -0.00433 2.03678 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.55232 -0.00136 -0.00352 -0.01763 -0.02124 -0.57357 D60 1.62734 -0.00100 -0.00502 -0.00372 -0.00850 1.61884 D61 -2.57334 -0.00215 -0.00439 -0.02063 -0.02489 -2.59823 Item Value Threshold Converged? Maximum Force 0.005970 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.043774 0.001800 NO RMS Displacement 0.012751 0.001200 NO Predicted change in Energy=-9.364539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539325 -1.457081 -1.138644 2 8 0 -0.221146 -2.224599 0.000000 3 6 0 -0.539325 -1.457081 1.138644 4 6 0 -1.088987 -0.144253 0.690512 5 6 0 -1.088987 -0.144253 -0.690512 6 1 0 -1.669182 0.488629 1.368943 7 1 0 -1.669182 0.488629 -1.368943 8 8 0 -0.336916 -1.978806 2.222932 9 8 0 -0.336916 -1.978806 -2.222932 10 6 0 1.557071 0.456310 0.708155 11 6 0 0.604213 1.181245 1.369087 12 1 0 2.213908 -0.248446 1.240858 13 1 0 0.464202 1.062795 2.455093 14 6 0 1.557071 0.456310 -0.708155 15 6 0 0.604213 1.181245 -1.369087 16 1 0 2.213908 -0.248446 -1.240858 17 1 0 0.464202 1.062795 -2.455093 18 6 0 -0.015196 2.391384 -0.761308 19 1 0 -1.070707 2.500285 -1.129183 20 1 0 0.555912 3.284756 -1.137785 21 6 0 -0.015196 2.391384 0.761308 22 1 0 -1.070707 2.500285 1.129183 23 1 0 0.555912 3.284756 1.137785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409551 0.000000 3 C 2.277289 1.409551 0.000000 4 C 2.317640 2.357497 1.492135 0.000000 5 C 1.492135 2.357497 2.317640 1.381023 0.000000 6 H 3.369030 3.366366 2.261725 1.094274 2.231260 7 H 2.261725 3.366366 3.369030 2.231260 1.094274 8 O 3.407838 2.239474 1.220183 2.505895 3.524110 9 O 1.220183 2.239474 3.407838 3.524110 2.505895 10 C 3.386238 3.294057 2.870759 2.713413 3.052633 11 C 3.815384 3.762365 2.884709 2.254847 2.977552 12 H 3.834465 3.372595 3.008577 3.350053 3.827553 13 H 4.502420 4.159825 3.014943 2.642558 3.710012 14 C 2.870759 3.294057 3.386238 3.052633 2.713413 15 C 2.884709 3.762365 3.815384 2.977552 2.254847 16 H 3.008577 3.372595 3.834465 3.827553 3.350053 17 H 3.014943 4.159825 4.502420 3.710012 2.642558 18 C 3.902278 4.682873 4.323796 3.112919 2.754541 19 H 3.992894 4.931667 4.591966 3.210172 2.680737 20 H 4.866679 5.679029 5.372773 4.219771 3.829341 21 C 4.323796 4.682873 3.902278 2.754541 3.112919 22 H 4.591966 4.931667 3.992894 2.680737 3.210172 23 H 5.372773 5.679029 4.866679 3.829341 4.219771 6 7 8 9 10 6 H 0.000000 7 H 2.737887 0.000000 8 O 2.931291 4.556834 0.000000 9 O 4.556834 2.931291 4.445863 0.000000 10 C 3.293386 3.837198 3.436790 4.255379 0.000000 11 C 2.376561 3.625583 3.405980 4.875884 1.367589 12 H 3.954501 4.736320 3.235014 4.636668 1.100858 13 H 2.461852 4.416362 3.153891 5.637113 2.148017 14 C 3.837198 3.293386 4.255379 3.436790 1.416311 15 C 3.625583 2.376561 4.875884 3.405980 2.397583 16 H 4.736320 3.954501 4.636668 3.235014 2.174114 17 H 4.416362 2.461852 5.637113 3.153891 3.401224 18 C 3.300624 2.593331 5.301675 4.619352 2.894108 19 H 3.262755 2.112444 5.642463 4.668726 3.802481 20 H 4.364981 3.580894 6.308459 5.447915 3.522772 21 C 2.593331 3.300624 4.619352 5.301675 2.493864 22 H 2.112444 3.262755 4.668726 5.642463 3.355639 23 H 3.580894 4.364981 5.447915 6.308459 3.031008 11 12 13 14 15 11 C 0.000000 12 H 2.156752 0.000000 13 H 1.101382 2.501038 0.000000 14 C 2.397583 2.174114 3.401224 0.000000 15 C 2.738173 3.383334 3.828575 1.367589 0.000000 16 H 3.383334 2.481716 4.294284 1.100858 2.156752 17 H 3.828575 4.294284 4.910186 2.148017 1.101382 18 C 2.527189 3.993279 3.512863 2.493864 1.489127 19 H 3.284292 4.895029 4.155642 3.355639 2.145408 20 H 3.272843 4.570603 4.225435 3.031008 2.116741 21 C 1.489127 3.488206 2.205420 2.894108 2.527189 22 H 2.145408 4.284471 2.486033 3.802481 3.284292 23 H 2.116741 3.904241 2.584728 3.522772 3.272843 16 17 18 19 20 16 H 0.000000 17 H 2.501038 0.000000 18 C 3.488206 2.205420 0.000000 19 H 4.284471 2.486033 1.123073 0.000000 20 H 3.904241 2.584728 1.125172 1.805922 0.000000 21 C 3.993279 3.512863 1.522617 2.167930 2.175048 22 H 4.895029 4.155642 2.167930 2.258366 2.898349 23 H 4.570603 4.225435 2.175048 2.898349 2.275571 21 22 23 21 C 0.000000 22 H 1.123073 0.000000 23 H 1.125172 1.805922 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 0.245468 -1.472341 1.138644 2 8 0 -0.222152 -2.159111 0.000000 3 6 0 0.245468 -1.472341 -1.138644 4 6 0 1.050634 -0.298735 -0.690512 5 6 0 1.050634 -0.298735 0.690512 6 1 0 1.747413 0.202927 -1.368943 7 1 0 1.747413 0.202927 1.368943 8 8 0 -0.058815 -1.942000 -2.222932 9 8 0 -0.058815 -1.942000 2.222932 10 6 0 -1.417989 0.827408 -0.708155 11 6 0 -0.337614 1.343410 -1.369087 12 1 0 -2.204427 0.270962 -1.240858 13 1 0 -0.224619 1.198962 -2.455093 14 6 0 -1.417989 0.827408 0.708155 15 6 0 -0.337614 1.343410 1.369087 16 1 0 -2.204427 0.270962 1.240858 17 1 0 -0.224619 1.198962 2.455093 18 6 0 0.514957 2.402290 0.761308 19 1 0 1.570557 2.294256 1.129183 20 1 0 0.137470 3.393139 1.137785 21 6 0 0.514957 2.402290 -0.761308 22 1 0 1.570557 2.294256 -1.129183 23 1 0 0.137470 3.393139 -1.137785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544472 0.8556870 0.6485088 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 468.4141388419 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000267 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= 4 Cut=1.00D-07 Err=3.45D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.553451107182E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9988 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 0.000395441 -0.000042068 -0.001021803 2 8 0.000254537 -0.000550214 0.000000000 3 6 0.000395441 -0.000042068 0.001021803 4 6 -0.014589386 -0.009627216 -0.003127063 5 6 -0.014589386 -0.009627216 0.003127063 6 1 0.001008285 -0.001488183 -0.000874485 7 1 0.001008285 -0.001488183 0.000874485 8 8 -0.000215277 0.000216918 -0.001441485 9 8 -0.000215277 0.000216918 0.001441485 10 6 0.001013237 -0.000747278 0.005400871 11 6 0.012949179 0.011915145 0.005702523 12 1 0.000030787 -0.000258570 0.000440421 13 1 -0.000309071 -0.000026457 0.000737065 14 6 0.001013237 -0.000747278 -0.005400871 15 6 0.012949179 0.011915145 -0.005702523 16 1 0.000030787 -0.000258570 -0.000440421 17 1 -0.000309071 -0.000026457 -0.000737065 18 6 -0.000737830 -0.001706884 0.000568690 19 1 0.000304851 0.001802029 -0.000972144 20 1 0.000022515 0.000237671 0.000312308 21 6 -0.000737830 -0.001706884 -0.000568690 22 1 0.000304851 0.001802029 0.000972144 23 1 0.000022515 0.000237671 -0.000312308 ------------------------------------------------------------------- Cartesian Forces: Max 0.014589386 RMS 0.004520205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016442259 RMS 0.002232091 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 Update second derivatives using D2CorX and points 7 8 9 DE= -9.79D-04 DEPred=-9.36D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 2.2494D+00 6.4122D-01 Trust test= 1.05D+00 RLast= 2.14D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00950 0.01193 0.01291 0.01499 Eigenvalues --- 0.01544 0.01695 0.01725 0.01820 0.01979 Eigenvalues --- 0.02139 0.02151 0.02233 0.02607 0.03270 Eigenvalues --- 0.03994 0.04553 0.05361 0.05601 0.06017 Eigenvalues --- 0.07248 0.07788 0.07887 0.08730 0.10661 Eigenvalues --- 0.12502 0.14534 0.15026 0.15415 0.15749 Eigenvalues --- 0.15888 0.16432 0.20501 0.21414 0.22104 Eigenvalues --- 0.24718 0.24968 0.24996 0.29714 0.30136 Eigenvalues --- 0.30955 0.31283 0.31551 0.32211 0.33156 Eigenvalues --- 0.33499 0.33651 0.33683 0.33711 0.33770 Eigenvalues --- 0.34682 0.36243 0.39474 0.41889 0.41962 Eigenvalues --- 0.46528 0.52084 0.54388 0.64427 0.92631 Eigenvalues --- 0.976891000.000001000.000001000.000001000.00000 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=-3.78958799D-04 EMin= 4.94748788D-03 Quartic linear search produced a step of 0.08720. Iteration 1 RMS(Cart)= 0.01307852 RMS(Int)= 0.00013728 Iteration 2 RMS(Cart)= 0.00011505 RMS(Int)= 0.00006494 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006494 Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000132 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66366 -0.00003 0.00024 0.00023 0.00048 2.66415 R2 2.81973 0.00015 -0.00013 0.00186 0.00173 2.82145 R3 2.30581 -0.00141 0.00023 -0.00110 -0.00087 2.30494 R4 2.66366 -0.00003 0.00024 0.00023 0.00048 2.66415 R5 2.81973 0.00015 -0.00013 0.00186 0.00173 2.82145 R6 2.30581 -0.00141 0.00023 -0.00110 -0.00087 2.30494 R7 2.60976 0.00117 -0.00056 0.00232 0.00165 2.61140 R8 2.06788 -0.00129 -0.00033 -0.00290 -0.00330 2.06458 R9 4.26104 0.01644 0.00000 0.00000 0.00000 4.26104 R10 2.06788 -0.00129 -0.00033 -0.00290 -0.00330 2.06458 R11 4.26104 0.01644 0.00000 0.00000 0.00000 4.26104 R12 3.99194 0.00169 0.00631 0.06854 0.07483 4.06677 R13 3.99194 0.00169 0.00631 0.06854 0.07483 4.06677 R14 2.58437 0.00150 -0.00059 0.00334 0.00273 2.58710 R15 2.08032 0.00040 -0.00010 0.00126 0.00116 2.08148 R16 2.67644 0.00633 -0.00114 0.01479 0.01362 2.69006 R17 2.08131 0.00077 -0.00024 0.00171 0.00147 2.08278 R18 2.81404 -0.00002 -0.00024 -0.00249 -0.00271 2.81133 R19 2.58437 0.00150 -0.00059 0.00334 0.00273 2.58710 R20 2.08032 0.00040 -0.00010 0.00126 0.00116 2.08148 R21 2.08131 0.00077 -0.00024 0.00171 0.00147 2.08278 R22 2.81404 -0.00002 -0.00024 -0.00249 -0.00271 2.81133 R23 2.12230 0.00080 -0.00012 -0.00304 -0.00316 2.11914 R24 2.12627 0.00010 0.00043 0.00195 0.00238 2.12864 R25 2.87733 0.00070 -0.00098 0.00042 -0.00043 2.87689 R26 2.12230 0.00080 -0.00012 -0.00304 -0.00316 2.11914 R27 2.12627 0.00010 0.00043 0.00195 0.00238 2.12864 A1 1.89613 0.00032 -0.00032 0.00095 0.00054 1.89667 A2 2.03484 -0.00063 0.00028 -0.00172 -0.00150 2.03334 A3 2.35207 0.00031 0.00014 0.00080 0.00088 2.35295 A4 1.88084 -0.00010 0.00022 -0.00047 -0.00024 1.88060 A5 1.89613 0.00032 -0.00032 0.00095 0.00054 1.89667 A6 2.03484 -0.00063 0.00028 -0.00172 -0.00150 2.03334 A7 2.35207 0.00031 0.00014 0.00080 0.00088 2.35295 A8 1.87583 -0.00027 0.00026 -0.00071 -0.00042 1.87541 A9 2.11528 0.00030 -0.00078 -0.00423 -0.00491 2.11036 A10 2.23952 0.00009 0.00022 0.00441 0.00449 2.24401 A11 1.87583 -0.00027 0.00026 -0.00071 -0.00042 1.87541 A12 2.11528 0.00030 -0.00078 -0.00423 -0.00491 2.11036 A13 2.23952 0.00009 0.00022 0.00441 0.00449 2.24401 A14 1.90729 0.00084 -0.00187 -0.00923 -0.01114 1.89615 A15 1.90729 0.00084 -0.00187 -0.00923 -0.01114 1.89615 A16 2.11907 0.00003 0.00009 -0.00186 -0.00178 2.11729 A17 2.07520 -0.00071 -0.00018 -0.00153 -0.00171 2.07349 A18 2.07590 0.00070 0.00015 0.00331 0.00345 2.07935 A19 2.10377 0.00007 -0.00060 0.00061 -0.00002 2.10376 A20 2.12156 0.00009 0.00051 0.00052 0.00106 2.12262 A21 2.02302 -0.00011 0.00002 0.00053 0.00054 2.02356 A22 2.07520 -0.00071 -0.00018 -0.00153 -0.00171 2.07349 A23 2.07590 0.00070 0.00015 0.00331 0.00345 2.07935 A24 2.11907 0.00003 0.00009 -0.00186 -0.00178 2.11729 A25 2.10377 0.00007 -0.00060 0.00061 -0.00002 2.10376 A26 2.12156 0.00009 0.00051 0.00052 0.00106 2.12262 A27 2.02302 -0.00011 0.00002 0.00053 0.00054 2.02356 A28 1.91351 0.00043 0.00084 0.00269 0.00331 1.91681 A29 1.87291 -0.00068 -0.00003 -0.00288 -0.00289 1.87003 A30 1.99122 0.00076 -0.00027 0.00247 0.00218 1.99339 A31 1.86549 -0.00023 -0.00014 -0.00477 -0.00488 1.86061 A32 1.90452 -0.00027 0.00133 0.01118 0.01262 1.91714 A33 1.91197 -0.00007 -0.00174 -0.00955 -0.01138 1.90059 A34 1.78350 0.00244 -0.00108 -0.01611 -0.01721 1.76629 A35 1.99122 0.00076 -0.00027 0.00247 0.00218 1.99339 A36 1.91351 0.00043 0.00084 0.00269 0.00331 1.91681 A37 1.87291 -0.00068 -0.00003 -0.00288 -0.00289 1.87003 A38 1.90452 -0.00027 0.00133 0.01118 0.01262 1.91714 A39 1.91197 -0.00007 -0.00174 -0.00955 -0.01138 1.90059 A40 1.86549 -0.00023 -0.00014 -0.00477 -0.00488 1.86061 A41 1.78350 0.00244 -0.00108 -0.01611 -0.01721 1.76629 D1 -0.00354 -0.00009 -0.00390 0.00313 -0.00076 -0.00430 D2 -3.12985 -0.00008 0.00152 0.00172 0.00326 -3.12659 D3 0.00219 0.00005 0.00241 -0.00193 0.00047 0.00266 D4 -2.82355 -0.00029 0.00323 -0.00139 0.00187 -2.82168 D5 3.12452 0.00003 -0.00442 -0.00019 -0.00463 3.11990 D6 0.29879 -0.00031 -0.00360 0.00035 -0.00322 0.29556 D7 0.00354 0.00009 0.00390 -0.00313 0.00076 0.00430 D8 3.12985 0.00008 -0.00152 -0.00172 -0.00326 3.12659 D9 -0.00219 -0.00005 -0.00241 0.00193 -0.00047 -0.00266 D10 2.82355 0.00029 -0.00323 0.00139 -0.00187 2.82168 D11 -3.12452 -0.00003 0.00442 0.00019 0.00463 -3.11990 D12 -0.29879 0.00031 0.00360 -0.00035 0.00322 -0.29556 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.79611 0.00042 -0.00112 -0.00278 -0.00392 2.79219 D15 -2.79611 -0.00042 0.00112 0.00278 0.00392 -2.79219 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.40213 0.00045 -0.00190 -0.01264 -0.01458 2.38756 D18 -1.12669 0.00082 -0.00295 -0.01483 -0.01785 -1.14453 D19 -2.40213 -0.00045 0.00190 0.01264 0.01458 -2.38756 D20 1.12669 -0.00082 0.00295 0.01483 0.01785 1.14453 D21 -0.45892 -0.00086 0.00278 0.01631 0.01900 -0.43992 D22 0.45892 0.00086 -0.00278 -0.01631 -0.01900 0.43992 D23 -0.01531 0.00013 -0.00002 -0.00256 -0.00257 -0.01789 D24 2.83431 0.00031 -0.00026 0.00433 0.00407 2.83838 D25 2.95171 0.00036 0.00030 -0.00277 -0.00243 2.94928 D26 -0.48186 0.00053 0.00006 0.00412 0.00421 -0.47764 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.97139 -0.00016 -0.00031 0.00071 0.00038 -2.97101 D29 2.97139 0.00016 0.00031 -0.00071 -0.00038 2.97101 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.46052 -0.00014 -0.00007 -0.00294 -0.00305 0.45747 D32 2.60231 0.00037 0.00210 0.01547 0.01766 2.61997 D33 -1.66092 -0.00005 0.00235 0.00965 0.01202 -1.64890 D34 -2.96032 0.00005 -0.00040 0.00366 0.00321 -2.95711 D35 -0.81852 0.00056 0.00176 0.02207 0.02392 -0.79460 D36 1.20143 0.00014 0.00202 0.01625 0.01829 1.21972 D37 -2.95171 -0.00036 -0.00030 0.00277 0.00243 -2.94928 D38 0.48186 -0.00053 -0.00006 -0.00412 -0.00421 0.47764 D39 0.01531 -0.00013 0.00002 0.00256 0.00257 0.01789 D40 -2.83431 -0.00031 0.00026 -0.00433 -0.00407 -2.83838 D41 -2.60231 -0.00037 -0.00210 -0.01547 -0.01766 -2.61997 D42 1.66092 0.00005 -0.00235 -0.00965 -0.01202 1.64890 D43 -0.46052 0.00014 0.00007 0.00294 0.00305 -0.45747 D44 0.81852 -0.00056 -0.00176 -0.02207 -0.02392 0.79460 D45 -1.20143 -0.00014 -0.00202 -0.01625 -0.01829 -1.21972 D46 2.96032 -0.00005 0.00040 -0.00366 -0.00321 2.95711 D47 0.57357 0.00192 0.00185 0.01566 0.01744 0.59101 D48 2.59823 0.00121 0.00217 0.01105 0.01307 2.61129 D49 -1.61884 0.00085 0.00074 0.00303 0.00352 -1.61531 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.14669 -0.00089 -0.00189 -0.01372 -0.01564 -2.16233 D52 2.09971 -0.00042 -0.00152 -0.00896 -0.01044 2.08927 D53 2.14669 0.00089 0.00189 0.01372 0.01564 2.16233 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.03678 0.00047 0.00038 0.00476 0.00520 -2.03158 D56 -2.09971 0.00042 0.00152 0.00896 0.01044 -2.08927 D57 2.03678 -0.00047 -0.00038 -0.00476 -0.00520 2.03158 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.57357 -0.00192 -0.00185 -0.01566 -0.01744 -0.59101 D60 1.61884 -0.00085 -0.00074 -0.00303 -0.00352 1.61531 D61 -2.59823 -0.00121 -0.00217 -0.01105 -0.01307 -2.61129 Item Value Threshold Converged? Maximum Force 0.006286 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.041882 0.001800 NO RMS Displacement 0.013102 0.001200 NO Predicted change in Energy=-1.973547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526194 -1.453514 -1.138752 2 8 0 -0.199028 -2.217556 0.000000 3 6 0 -0.526194 -1.453514 1.138752 4 6 0 -1.092438 -0.146597 0.690948 5 6 0 -1.092438 -0.146597 -0.690948 6 1 0 -1.679808 0.473562 1.372140 7 1 0 -1.679808 0.473562 -1.372140 8 8 0 -0.320532 -1.975405 2.221827 9 8 0 -0.320532 -1.975405 -2.221827 10 6 0 1.545806 0.448995 0.711760 11 6 0 0.596853 1.182949 1.371342 12 1 0 2.195862 -0.260244 1.248085 13 1 0 0.452797 1.064991 2.457660 14 6 0 1.545806 0.448995 -0.711760 15 6 0 0.596853 1.182949 -1.371342 16 1 0 2.195862 -0.260244 -1.248085 17 1 0 0.452797 1.064991 -2.457660 18 6 0 -0.016223 2.393355 -0.761193 19 1 0 -1.063107 2.522448 -1.141866 20 1 0 0.570918 3.282756 -1.125989 21 6 0 -0.016223 2.393355 0.761193 22 1 0 -1.063107 2.522448 1.141866 23 1 0 0.570918 3.282756 1.125989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409807 0.000000 3 C 2.277505 1.409807 0.000000 4 C 2.318721 2.358911 1.493048 0.000000 5 C 1.493048 2.358911 2.318721 1.381895 0.000000 6 H 3.368831 3.364163 2.258078 1.092530 2.232919 7 H 2.258078 3.364163 3.368831 2.232919 1.092530 8 O 3.407075 2.238284 1.219720 2.506785 3.524859 9 O 1.219720 2.238284 3.407075 3.524859 2.506785 10 C 3.367063 3.265202 2.845179 2.704717 3.046744 11 C 3.809560 3.751992 2.875112 2.254847 2.979000 12 H 3.811886 3.335309 2.974127 3.337100 3.819121 13 H 4.498386 4.152118 3.006794 2.641396 3.710718 14 C 2.845179 3.265202 3.367063 3.046744 2.704717 15 C 2.875112 3.751992 3.809560 2.979000 2.254847 16 H 2.974127 3.335309 3.811886 3.819121 3.337100 17 H 3.006794 4.152118 4.498386 3.710718 2.641396 18 C 3.898848 4.676894 4.320678 3.117420 2.759444 19 H 4.012052 4.951579 4.614950 3.237880 2.707026 20 H 4.861694 5.666930 5.363297 4.222378 3.836206 21 C 4.320678 4.676894 3.898848 2.759444 3.117420 22 H 4.614950 4.951579 4.012052 2.707026 3.237880 23 H 5.363297 5.666930 4.861694 3.836206 4.222378 6 7 8 9 10 6 H 0.000000 7 H 2.744279 0.000000 8 O 2.926951 4.556497 0.000000 9 O 4.556497 2.926951 4.443653 0.000000 10 C 3.292611 3.840289 3.411926 4.238734 0.000000 11 C 2.384621 3.634984 3.397076 4.871105 1.369032 12 H 3.946477 4.735490 3.197216 4.616742 1.101471 13 H 2.464984 4.423252 3.146056 5.633795 2.149951 14 C 3.840289 3.292611 4.238734 3.411926 1.423519 15 C 3.634984 2.384621 4.871105 3.397076 2.403854 16 H 4.735490 3.946477 4.616742 3.197216 2.183251 17 H 4.423252 2.464984 5.633795 3.146056 3.408716 18 C 3.317262 2.612733 5.298781 4.616505 2.896560 19 H 3.301284 2.152041 5.665380 4.684914 3.813340 20 H 4.381550 3.608036 6.296889 5.444613 3.515384 21 C 2.612733 3.317262 4.616505 5.298781 2.494577 22 H 2.152041 3.301284 4.684914 5.665380 3.360153 23 H 3.608036 4.381550 5.444613 6.296889 3.025259 11 12 13 14 15 11 C 0.000000 12 H 2.157505 0.000000 13 H 1.102158 2.501519 0.000000 14 C 2.403854 2.183251 3.408716 0.000000 15 C 2.742685 3.391318 3.833527 1.369032 0.000000 16 H 3.391318 2.496170 4.304309 1.101471 2.157505 17 H 3.833527 4.304309 4.915320 2.149951 1.102158 18 C 2.527579 3.996512 3.513623 2.494577 1.487692 19 H 3.296352 4.906743 4.168780 3.360153 2.145317 20 H 3.262901 4.563937 4.216037 3.025259 2.114251 21 C 1.487692 3.488836 2.205114 2.896560 2.527579 22 H 2.145317 4.286670 2.480617 3.813340 3.296352 23 H 2.114251 3.899769 2.589552 3.515384 3.262901 16 17 18 19 20 16 H 0.000000 17 H 2.501519 0.000000 18 C 3.488836 2.205114 0.000000 19 H 4.286670 2.480617 1.121402 0.000000 20 H 3.899769 2.589552 1.126430 1.802320 0.000000 21 C 3.996512 3.513623 1.522387 2.175836 2.167308 22 H 4.906743 4.168780 2.175836 2.283731 2.896769 23 H 4.563937 4.216037 2.167308 2.896769 2.251977 21 22 23 21 C 0.000000 22 H 1.121402 0.000000 23 H 1.126430 1.802320 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 0.246696 -1.465814 1.138752 2 8 0 -0.224100 -2.150759 0.000000 3 6 0 0.246696 -1.465814 -1.138752 4 6 0 1.058496 -0.295496 -0.690948 5 6 0 1.058496 -0.295496 0.690948 6 1 0 1.756184 0.197282 -1.372140 7 1 0 1.756184 0.197282 1.372140 8 8 0 -0.057421 -1.937175 -2.221827 9 8 0 -0.057421 -1.937175 2.221827 10 6 0 -1.411481 0.806447 -0.711760 11 6 0 -0.336905 1.339820 -1.371342 12 1 0 -2.188125 0.238629 -1.248085 13 1 0 -0.218810 1.195876 -2.457660 14 6 0 -1.411481 0.806447 0.711760 15 6 0 -0.336905 1.339820 1.371342 16 1 0 -2.188125 0.238629 1.248085 17 1 0 -0.218810 1.195876 2.457660 18 6 0 0.501868 2.406311 0.761193 19 1 0 1.553723 2.327368 1.141866 20 1 0 0.100760 3.393672 1.125989 21 6 0 0.501868 2.406311 -0.761193 22 1 0 1.553723 2.327368 -1.141866 23 1 0 0.100760 3.393672 -1.125989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555245 0.8594217 0.6500046 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 468.6429963584 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002047 Ang= -0.23 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=1.23D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.555405437195E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9988 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 -0.000206537 0.000194916 0.000446257 2 8 0.000140933 0.000154256 0.000000000 3 6 -0.000206537 0.000194916 -0.000446257 4 6 -0.013936356 -0.011178829 -0.004787904 5 6 -0.013936356 -0.011178829 0.004787904 6 1 0.000716767 -0.000119273 -0.000571760 7 1 0.000716767 -0.000119273 0.000571760 8 8 0.000033078 0.000010512 -0.000321138 9 8 0.000033078 0.000010512 0.000321138 10 6 -0.000174842 0.000484211 -0.000382882 11 6 0.014236060 0.009577174 0.004530225 12 1 -0.000244158 0.000112183 -0.000438170 13 1 -0.000044821 0.000059390 0.000223332 14 6 -0.000174842 0.000484211 0.000382882 15 6 0.014236060 0.009577174 -0.004530225 16 1 -0.000244158 0.000112183 0.000438170 17 1 -0.000044821 0.000059390 -0.000223332 18 6 0.000444979 -0.000353116 0.000499735 19 1 -0.000737033 0.001074573 -0.000258525 20 1 -0.000157604 0.000061130 -0.000226821 21 6 0.000444979 -0.000353116 -0.000499735 22 1 -0.000737033 0.001074573 0.000258525 23 1 -0.000157604 0.000061130 0.000226821 ------------------------------------------------------------------- Cartesian Forces: Max 0.014236060 RMS 0.004378578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016969485 RMS 0.002196243 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= -1.95D-04 DEPred=-1.97D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.2494D+00 4.2038D-01 Trust test= 9.90D-01 RLast= 1.40D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00491 0.00835 0.01193 0.01265 0.01505 Eigenvalues --- 0.01546 0.01701 0.01724 0.01818 0.02012 Eigenvalues --- 0.02136 0.02230 0.02271 0.02582 0.03234 Eigenvalues --- 0.03993 0.04506 0.05243 0.05602 0.05872 Eigenvalues --- 0.07234 0.07881 0.08002 0.08759 0.10786 Eigenvalues --- 0.13112 0.14517 0.15078 0.15523 0.15750 Eigenvalues --- 0.16104 0.16491 0.20523 0.21426 0.22111 Eigenvalues --- 0.24764 0.24873 0.24993 0.29807 0.30513 Eigenvalues --- 0.30955 0.31283 0.31456 0.32244 0.33159 Eigenvalues --- 0.33543 0.33651 0.33686 0.33711 0.33777 Eigenvalues --- 0.34723 0.35998 0.39721 0.41889 0.43049 Eigenvalues --- 0.46651 0.52123 0.55970 0.66258 0.92631 Eigenvalues --- 0.975391000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.85093871D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00432 -0.00432 Iteration 1 RMS(Cart)= 0.00320611 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66415 -0.00036 0.00000 -0.00084 -0.00084 2.66331 R2 2.82145 -0.00039 0.00001 -0.00045 -0.00044 2.82101 R3 2.30494 -0.00028 0.00000 -0.00042 -0.00042 2.30452 R4 2.66415 -0.00036 0.00000 -0.00084 -0.00084 2.66331 R5 2.82145 -0.00039 0.00001 -0.00045 -0.00044 2.82101 R6 2.30494 -0.00028 0.00000 -0.00042 -0.00042 2.30452 R7 2.61140 -0.00038 0.00001 0.00036 0.00036 2.61176 R8 2.06458 -0.00043 -0.00001 -0.00127 -0.00129 2.06329 R9 4.26104 0.01697 0.00000 0.00000 0.00000 4.26104 R10 2.06458 -0.00043 -0.00001 -0.00127 -0.00129 2.06329 R11 4.26104 0.01697 0.00000 0.00000 0.00000 4.26104 R12 4.06677 0.00111 0.00032 0.02108 0.02141 4.08817 R13 4.06677 0.00111 0.00032 0.02108 0.02141 4.08817 R14 2.58710 -0.00084 0.00001 -0.00087 -0.00086 2.58624 R15 2.08148 -0.00043 0.00001 -0.00108 -0.00108 2.08040 R16 2.69006 -0.00130 0.00006 -0.00233 -0.00227 2.68779 R17 2.08278 0.00022 0.00001 0.00083 0.00084 2.08362 R18 2.81133 0.00030 -0.00001 0.00035 0.00033 2.81166 R19 2.58710 -0.00084 0.00001 -0.00087 -0.00086 2.58624 R20 2.08148 -0.00043 0.00001 -0.00108 -0.00108 2.08040 R21 2.08278 0.00022 0.00001 0.00083 0.00084 2.08362 R22 2.81133 0.00030 -0.00001 0.00035 0.00033 2.81166 R23 2.11914 0.00128 -0.00001 0.00077 0.00076 2.11990 R24 2.12864 0.00004 0.00001 0.00054 0.00055 2.12919 R25 2.87689 -0.00012 0.00000 -0.00070 -0.00069 2.87620 R26 2.11914 0.00128 -0.00001 0.00077 0.00076 2.11990 R27 2.12864 0.00004 0.00001 0.00054 0.00055 2.12919 A1 1.89667 0.00013 0.00000 0.00082 0.00082 1.89749 A2 2.03334 -0.00024 -0.00001 -0.00113 -0.00113 2.03221 A3 2.35295 0.00011 0.00000 0.00030 0.00031 2.35326 A4 1.88060 -0.00018 0.00000 -0.00070 -0.00070 1.87990 A5 1.89667 0.00013 0.00000 0.00082 0.00082 1.89749 A6 2.03334 -0.00024 -0.00001 -0.00113 -0.00113 2.03221 A7 2.35295 0.00011 0.00000 0.00030 0.00031 2.35326 A8 1.87541 -0.00004 0.00000 -0.00047 -0.00047 1.87494 A9 2.11036 0.00051 -0.00002 0.00098 0.00096 2.11132 A10 2.24401 -0.00037 0.00002 0.00073 0.00074 2.24475 A11 1.87541 -0.00004 0.00000 -0.00047 -0.00047 1.87494 A12 2.11036 0.00051 -0.00002 0.00098 0.00096 2.11132 A13 2.24401 -0.00037 0.00002 0.00073 0.00074 2.24475 A14 1.89615 0.00136 -0.00005 0.00288 0.00283 1.89898 A15 1.89615 0.00136 -0.00005 0.00288 0.00283 1.89898 A16 2.11729 0.00018 -0.00001 0.00122 0.00121 2.11850 A17 2.07349 0.00015 -0.00001 -0.00078 -0.00079 2.07270 A18 2.07935 -0.00035 0.00001 -0.00113 -0.00112 2.07823 A19 2.10376 0.00003 0.00000 -0.00014 -0.00014 2.10362 A20 2.12262 0.00009 0.00000 -0.00016 -0.00016 2.12246 A21 2.02356 -0.00015 0.00000 -0.00067 -0.00067 2.02289 A22 2.07349 0.00015 -0.00001 -0.00078 -0.00079 2.07270 A23 2.07935 -0.00035 0.00001 -0.00113 -0.00112 2.07823 A24 2.11729 0.00018 -0.00001 0.00122 0.00121 2.11850 A25 2.10376 0.00003 0.00000 -0.00014 -0.00014 2.10362 A26 2.12262 0.00009 0.00000 -0.00016 -0.00016 2.12246 A27 2.02356 -0.00015 0.00000 -0.00067 -0.00067 2.02289 A28 1.91681 0.00108 0.00001 0.00360 0.00362 1.92043 A29 1.87003 -0.00051 -0.00001 -0.00074 -0.00075 1.86927 A30 1.99339 -0.00030 0.00001 -0.00123 -0.00122 1.99217 A31 1.86061 -0.00036 -0.00002 -0.00345 -0.00347 1.85714 A32 1.91714 -0.00049 0.00005 0.00156 0.00162 1.91876 A33 1.90059 0.00057 -0.00005 -0.00005 -0.00010 1.90049 A34 1.76629 0.00268 -0.00007 -0.00847 -0.00853 1.75776 A35 1.99339 -0.00030 0.00001 -0.00123 -0.00122 1.99217 A36 1.91681 0.00108 0.00001 0.00360 0.00362 1.92043 A37 1.87003 -0.00051 -0.00001 -0.00074 -0.00075 1.86927 A38 1.91714 -0.00049 0.00005 0.00156 0.00162 1.91876 A39 1.90059 0.00057 -0.00005 -0.00005 -0.00010 1.90049 A40 1.86061 -0.00036 -0.00002 -0.00345 -0.00347 1.85714 A41 1.76629 0.00268 -0.00007 -0.00847 -0.00853 1.75776 D1 -0.00430 0.00004 0.00000 0.00030 0.00029 -0.00401 D2 -3.12659 -0.00006 0.00001 0.00043 0.00044 -3.12615 D3 0.00266 -0.00002 0.00000 -0.00018 -0.00018 0.00248 D4 -2.82168 -0.00021 0.00001 -0.00384 -0.00383 -2.82551 D5 3.11990 0.00009 -0.00002 -0.00037 -0.00039 3.11951 D6 0.29556 -0.00009 -0.00001 -0.00402 -0.00403 0.29153 D7 0.00430 -0.00004 0.00000 -0.00030 -0.00029 0.00401 D8 3.12659 0.00006 -0.00001 -0.00043 -0.00044 3.12615 D9 -0.00266 0.00002 0.00000 0.00018 0.00018 -0.00248 D10 2.82168 0.00021 -0.00001 0.00384 0.00383 2.82551 D11 -3.11990 -0.00009 0.00002 0.00037 0.00039 -3.11951 D12 -0.29556 0.00009 0.00001 0.00402 0.00403 -0.29153 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.79219 0.00043 -0.00002 0.00406 0.00404 2.79624 D15 -2.79219 -0.00043 0.00002 -0.00406 -0.00404 -2.79624 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.38756 0.00057 -0.00006 -0.00251 -0.00257 2.38499 D18 -1.14453 0.00092 -0.00008 0.00178 0.00170 -1.14283 D19 -2.38756 -0.00057 0.00006 0.00251 0.00257 -2.38499 D20 1.14453 -0.00092 0.00008 -0.00178 -0.00170 1.14283 D21 -0.43992 -0.00074 0.00008 0.00063 0.00071 -0.43921 D22 0.43992 0.00074 -0.00008 -0.00063 -0.00071 0.43921 D23 -0.01789 0.00008 -0.00001 0.00336 0.00335 -0.01454 D24 2.83838 -0.00002 0.00002 -0.00082 -0.00080 2.83757 D25 2.94928 -0.00012 -0.00001 -0.00135 -0.00136 2.94792 D26 -0.47764 -0.00022 0.00002 -0.00553 -0.00551 -0.48316 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.97101 0.00015 0.00000 0.00437 0.00436 -2.96665 D29 2.97101 -0.00015 0.00000 -0.00437 -0.00436 2.96665 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.45747 0.00010 -0.00001 0.00520 0.00519 0.46265 D32 2.61997 0.00008 0.00008 0.00919 0.00927 2.62923 D33 -1.64890 -0.00007 0.00005 0.00656 0.00661 -1.64229 D34 -2.95711 0.00003 0.00001 0.00128 0.00129 -2.95581 D35 -0.79460 0.00000 0.00010 0.00526 0.00537 -0.78923 D36 1.21972 -0.00014 0.00008 0.00263 0.00271 1.22243 D37 -2.94928 0.00012 0.00001 0.00135 0.00136 -2.94792 D38 0.47764 0.00022 -0.00002 0.00553 0.00551 0.48316 D39 0.01789 -0.00008 0.00001 -0.00336 -0.00335 0.01454 D40 -2.83838 0.00002 -0.00002 0.00082 0.00080 -2.83757 D41 -2.61997 -0.00008 -0.00008 -0.00919 -0.00927 -2.62923 D42 1.64890 0.00007 -0.00005 -0.00656 -0.00661 1.64229 D43 -0.45747 -0.00010 0.00001 -0.00520 -0.00519 -0.46265 D44 0.79460 0.00000 -0.00010 -0.00526 -0.00537 0.78923 D45 -1.21972 0.00014 -0.00008 -0.00263 -0.00271 -1.22243 D46 2.95711 -0.00003 -0.00001 -0.00128 -0.00129 2.95581 D47 0.59101 0.00104 0.00008 0.00067 0.00075 0.59176 D48 2.61129 0.00079 0.00006 -0.00026 -0.00021 2.61108 D49 -1.61531 0.00101 0.00002 -0.00144 -0.00144 -1.61675 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.16233 -0.00082 -0.00007 -0.00508 -0.00515 -2.16748 D52 2.08927 -0.00044 -0.00005 -0.00178 -0.00183 2.08745 D53 2.16233 0.00082 0.00007 0.00508 0.00515 2.16748 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.03158 0.00038 0.00002 0.00330 0.00332 -2.02826 D56 -2.08927 0.00044 0.00005 0.00178 0.00183 -2.08745 D57 2.03158 -0.00038 -0.00002 -0.00330 -0.00332 2.02826 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.59101 -0.00104 -0.00008 -0.00067 -0.00075 -0.59176 D60 1.61531 -0.00101 -0.00002 0.00144 0.00144 1.61675 D61 -2.61129 -0.00079 -0.00006 0.00026 0.00021 -2.61108 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.017693 0.001800 NO RMS Displacement 0.003207 0.001200 NO Predicted change in Energy=-2.687925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525099 -1.455218 -1.138103 2 8 0 -0.196104 -2.218624 0.000000 3 6 0 -0.525099 -1.455218 1.138103 4 6 0 -1.093993 -0.149463 0.691042 5 6 0 -1.093993 -0.149463 -0.691042 6 1 0 -1.679401 0.471118 1.372443 7 1 0 -1.679401 0.471118 -1.372443 8 8 0 -0.318378 -1.977504 2.220536 9 8 0 -0.318378 -1.977504 -2.220536 10 6 0 1.545232 0.450547 0.711159 11 6 0 0.594364 1.182222 1.369570 12 1 0 2.194020 -0.259992 1.246131 13 1 0 0.449101 1.063350 2.456079 14 6 0 1.545232 0.450547 -0.711159 15 6 0 0.594364 1.182222 -1.369570 16 1 0 2.194020 -0.259992 -1.246131 17 1 0 0.449101 1.063350 -2.456079 18 6 0 -0.016255 2.394885 -0.761011 19 1 0 -1.061901 2.531811 -1.143526 20 1 0 0.574781 3.282075 -1.125793 21 6 0 -0.016255 2.394885 0.761011 22 1 0 -1.061901 2.531811 1.143526 23 1 0 0.574781 3.282075 1.125793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409363 0.000000 3 C 2.276206 1.409363 0.000000 4 C 2.318277 2.359061 1.492816 0.000000 5 C 1.492816 2.359061 2.318277 1.382085 0.000000 6 H 3.368386 3.364296 2.257897 1.091848 2.232890 7 H 2.257897 3.364296 3.368386 2.232890 1.091848 8 O 3.405285 2.236933 1.219499 2.506523 3.524287 9 O 1.219499 2.236933 3.405285 3.524287 2.506523 10 C 3.367192 3.265344 2.846136 2.706645 3.048227 11 C 3.807586 3.750509 2.874520 2.254847 2.978265 12 H 3.808772 3.331932 2.972178 3.336370 3.817837 13 H 4.495597 4.149695 3.004881 2.639585 3.708966 14 C 2.846136 3.265344 3.367192 3.048227 2.706645 15 C 2.874520 3.750509 3.807586 2.978265 2.254847 16 H 2.972178 3.331932 3.808772 3.817837 3.336370 17 H 3.004881 4.149695 4.495597 3.708966 2.639585 18 C 3.901848 4.679311 4.323060 3.121488 2.764077 19 H 4.023007 4.962246 4.624974 3.248985 2.719376 20 H 4.863315 5.667395 5.364411 4.226246 3.840478 21 C 4.323060 4.679311 3.901848 2.764077 3.121488 22 H 4.624974 4.962246 4.023007 2.719376 3.248985 23 H 5.364411 5.667395 4.863315 3.840478 4.226246 6 7 8 9 10 6 H 0.000000 7 H 2.744887 0.000000 8 O 2.927011 4.556054 0.000000 9 O 4.556054 2.927011 4.441071 0.000000 10 C 3.291805 3.839281 3.412725 4.238314 0.000000 11 C 2.382369 3.632398 3.397221 4.868863 1.368578 12 H 3.943838 4.732318 3.195537 4.613000 1.100902 13 H 2.460797 4.420276 3.145043 5.630856 2.149832 14 C 3.839281 3.291805 4.238314 3.412725 1.422318 15 C 3.632398 2.382369 4.868863 3.397221 2.401860 16 H 4.732318 3.943838 4.613000 3.195537 2.181003 17 H 4.420276 2.460797 5.630856 3.145043 3.407114 18 C 3.319421 2.615488 5.300819 4.619445 2.895855 19 H 3.310266 2.163368 5.674826 4.695391 3.816891 20 H 4.384518 3.611599 6.297525 5.446041 3.511940 21 C 2.615488 3.319421 4.619445 5.300819 2.494229 22 H 2.163368 3.310266 4.695391 5.674826 3.363888 23 H 3.611599 4.384518 5.446041 6.297525 3.021796 11 12 13 14 15 11 C 0.000000 12 H 2.157340 0.000000 13 H 1.102603 2.501989 0.000000 14 C 2.401860 2.181003 3.407114 0.000000 15 C 2.739140 3.388329 3.830251 1.368578 0.000000 16 H 3.388329 2.492262 4.301434 1.100902 2.157340 17 H 3.830251 4.301434 4.912158 2.149832 1.102603 18 C 2.526417 3.995285 3.512721 2.494229 1.487868 19 H 3.298523 4.909749 4.170930 3.363888 2.148418 20 H 3.261381 4.560065 4.215252 3.021796 2.114046 21 C 1.487868 3.488414 2.205176 2.895855 2.526417 22 H 2.148418 4.290188 2.482398 3.816891 3.298523 23 H 2.114046 3.896492 2.590019 3.511940 3.261381 16 17 18 19 20 16 H 0.000000 17 H 2.501989 0.000000 18 C 3.488414 2.205176 0.000000 19 H 4.290188 2.482398 1.121802 0.000000 20 H 3.896492 2.590019 1.126720 1.800538 0.000000 21 C 3.995285 3.512721 1.522021 2.177012 2.167132 22 H 4.909749 4.170930 2.177012 2.287051 2.896797 23 H 4.560065 4.215252 2.167132 2.896797 2.251587 21 22 23 21 C 0.000000 22 H 1.121802 0.000000 23 H 1.126720 1.800538 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 0.246789 -1.466482 1.138103 2 8 0 -0.225107 -2.150836 0.000000 3 6 0 0.246789 -1.466482 -1.138103 4 6 0 1.059985 -0.297145 -0.691042 5 6 0 1.059985 -0.297145 0.691042 6 1 0 1.755423 0.197011 -1.372443 7 1 0 1.755423 0.197011 1.372443 8 8 0 -0.058051 -1.938274 -2.220536 9 8 0 -0.058051 -1.938274 2.220536 10 6 0 -1.411006 0.807266 -0.711159 11 6 0 -0.335441 1.338923 -1.369570 12 1 0 -2.186187 0.237279 -1.246131 13 1 0 -0.216221 1.193945 -2.456079 14 6 0 -1.411006 0.807266 0.711159 15 6 0 -0.335441 1.338923 1.369570 16 1 0 -2.186187 0.237279 1.246131 17 1 0 -0.216221 1.193945 2.456079 18 6 0 0.500476 2.408807 0.761011 19 1 0 1.552713 2.338662 1.143526 20 1 0 0.094294 3.394427 1.125793 21 6 0 0.500476 2.408807 -0.761011 22 1 0 1.552713 2.338662 -1.143526 23 1 0 0.094294 3.394427 -1.125793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568131 0.8586316 0.6498369 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 468.6458406533 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") 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=2.81D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.555753928390E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9988 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 -0.000314197 0.000224332 0.000205171 2 8 0.000188924 0.000057769 0.000000000 3 6 -0.000314197 0.000224332 -0.000205171 4 6 -0.013511195 -0.011035490 -0.005318256 5 6 -0.013511195 -0.011035490 0.005318256 6 1 0.000374640 0.000101646 -0.000339810 7 1 0.000374640 0.000101646 0.000339810 8 8 0.000106171 -0.000130949 0.000380427 9 8 0.000106171 -0.000130949 -0.000380427 10 6 -0.000138514 0.000107668 0.000271854 11 6 0.013649443 0.010318651 0.005702857 12 1 0.000047698 -0.000042683 -0.000057926 13 1 -0.000030517 0.000060080 -0.000019456 14 6 -0.000138514 0.000107668 -0.000271854 15 6 0.013649443 0.010318651 -0.005702857 16 1 0.000047698 -0.000042683 0.000057926 17 1 -0.000030517 0.000060080 0.000019456 18 6 0.000312739 -0.000155107 0.000187736 19 1 -0.000504709 0.000552504 -0.000090935 20 1 -0.000086021 -0.000029536 -0.000160144 21 6 0.000312739 -0.000155107 -0.000187736 22 1 -0.000504709 0.000552504 0.000090935 23 1 -0.000086021 -0.000029536 0.000160144 ------------------------------------------------------------------- Cartesian Forces: Max 0.013649443 RMS 0.004372009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016859173 RMS 0.002169253 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= -3.48D-05 DEPred=-2.69D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 2.2494D+00 1.3040D-01 Trust test= 1.30D+00 RLast= 4.35D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00491 0.00799 0.01193 0.01234 0.01501 Eigenvalues --- 0.01545 0.01659 0.01725 0.01806 0.02026 Eigenvalues --- 0.02139 0.02234 0.02305 0.02565 0.03225 Eigenvalues --- 0.03994 0.04221 0.04785 0.05604 0.05679 Eigenvalues --- 0.07226 0.07781 0.07918 0.08751 0.10806 Eigenvalues --- 0.11174 0.14545 0.15054 0.15242 0.15737 Eigenvalues --- 0.15904 0.16497 0.20495 0.21900 0.22122 Eigenvalues --- 0.24762 0.24993 0.25987 0.29832 0.30172 Eigenvalues --- 0.30955 0.31139 0.31363 0.32209 0.33157 Eigenvalues --- 0.33545 0.33651 0.33711 0.33771 0.33954 Eigenvalues --- 0.34871 0.36067 0.40398 0.41888 0.44218 Eigenvalues --- 0.46952 0.52096 0.55327 0.70197 0.92631 Eigenvalues --- 0.995051000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.63921997D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42810 -0.39162 -0.03648 Iteration 1 RMS(Cart)= 0.00351002 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66331 0.00021 -0.00034 0.00072 0.00038 2.66369 R2 2.82101 -0.00017 -0.00013 -0.00048 -0.00060 2.82041 R3 2.30452 0.00041 -0.00021 0.00067 0.00046 2.30498 R4 2.66331 0.00021 -0.00034 0.00072 0.00038 2.66369 R5 2.82101 -0.00017 -0.00013 -0.00048 -0.00060 2.82041 R6 2.30452 0.00041 -0.00021 0.00067 0.00046 2.30498 R7 2.61176 -0.00041 0.00021 -0.00042 -0.00022 2.61154 R8 2.06329 -0.00005 -0.00067 -0.00039 -0.00107 2.06222 R9 4.26104 0.01686 0.00000 0.00000 0.00000 4.26104 R10 2.06329 -0.00005 -0.00067 -0.00039 -0.00107 2.06222 R11 4.26104 0.01686 0.00000 0.00000 0.00000 4.26104 R12 4.08817 0.00097 0.01189 0.00501 0.01691 4.10508 R13 4.08817 0.00097 0.01189 0.00501 0.01691 4.10508 R14 2.58624 -0.00002 -0.00027 -0.00005 -0.00032 2.58591 R15 2.08040 0.00003 -0.00042 0.00016 -0.00025 2.08015 R16 2.68779 0.00037 -0.00048 0.00109 0.00061 2.68840 R17 2.08362 -0.00002 0.00041 -0.00015 0.00027 2.08389 R18 2.81166 0.00016 0.00004 0.00067 0.00071 2.81237 R19 2.58624 -0.00002 -0.00027 -0.00005 -0.00032 2.58591 R20 2.08040 0.00003 -0.00042 0.00016 -0.00025 2.08015 R21 2.08362 -0.00002 0.00041 -0.00015 0.00027 2.08389 R22 2.81166 0.00016 0.00004 0.00067 0.00071 2.81237 R23 2.11990 0.00096 0.00021 0.00119 0.00141 2.12131 R24 2.12919 -0.00002 0.00032 -0.00007 0.00025 2.12945 R25 2.87620 0.00027 -0.00031 0.00012 -0.00018 2.87603 R26 2.11990 0.00096 0.00021 0.00119 0.00141 2.12131 R27 2.12919 -0.00002 0.00032 -0.00007 0.00025 2.12945 A1 1.89749 -0.00019 0.00037 -0.00086 -0.00048 1.89701 A2 2.03221 0.00013 -0.00054 0.00073 0.00019 2.03239 A3 2.35326 0.00006 0.00016 0.00016 0.00032 2.35358 A4 1.87990 0.00004 -0.00031 0.00065 0.00034 1.88024 A5 1.89749 -0.00019 0.00037 -0.00086 -0.00048 1.89701 A6 2.03221 0.00013 -0.00054 0.00073 0.00019 2.03239 A7 2.35326 0.00006 0.00016 0.00016 0.00032 2.35358 A8 1.87494 0.00017 -0.00022 0.00054 0.00032 1.87526 A9 2.11132 0.00036 0.00023 0.00141 0.00164 2.11296 A10 2.24475 -0.00045 0.00048 -0.00129 -0.00082 2.24393 A11 1.87494 0.00017 -0.00022 0.00054 0.00032 1.87526 A12 2.11132 0.00036 0.00023 0.00141 0.00164 2.11296 A13 2.24475 -0.00045 0.00048 -0.00129 -0.00082 2.24393 A14 1.89898 0.00125 0.00080 0.00522 0.00602 1.90500 A15 1.89898 0.00125 0.00080 0.00522 0.00602 1.90500 A16 2.11850 0.00004 0.00045 0.00037 0.00082 2.11932 A17 2.07270 0.00009 -0.00040 0.00058 0.00018 2.07287 A18 2.07823 -0.00014 -0.00035 -0.00071 -0.00106 2.07718 A19 2.10362 0.00018 -0.00006 0.00086 0.00080 2.10441 A20 2.12246 -0.00019 -0.00003 -0.00063 -0.00066 2.12179 A21 2.02289 0.00001 -0.00027 -0.00008 -0.00035 2.02253 A22 2.07270 0.00009 -0.00040 0.00058 0.00018 2.07287 A23 2.07823 -0.00014 -0.00035 -0.00071 -0.00106 2.07718 A24 2.11850 0.00004 0.00045 0.00037 0.00082 2.11932 A25 2.10362 0.00018 -0.00006 0.00086 0.00080 2.10441 A26 2.12246 -0.00019 -0.00003 -0.00063 -0.00066 2.12179 A27 2.02289 0.00001 -0.00027 -0.00008 -0.00035 2.02253 A28 1.92043 0.00084 0.00167 0.00140 0.00306 1.92349 A29 1.86927 -0.00060 -0.00043 -0.00063 -0.00105 1.86822 A30 1.99217 0.00007 -0.00044 0.00058 0.00014 1.99231 A31 1.85714 -0.00017 -0.00166 -0.00126 -0.00292 1.85422 A32 1.91876 -0.00062 0.00115 -0.00118 -0.00002 1.91874 A33 1.90049 0.00046 -0.00046 0.00097 0.00050 1.90100 A34 1.75776 0.00276 -0.00428 -0.00482 -0.00908 1.74867 A35 1.99217 0.00007 -0.00044 0.00058 0.00014 1.99231 A36 1.92043 0.00084 0.00167 0.00140 0.00306 1.92349 A37 1.86927 -0.00060 -0.00043 -0.00063 -0.00105 1.86822 A38 1.91876 -0.00062 0.00115 -0.00118 -0.00002 1.91874 A39 1.90049 0.00046 -0.00046 0.00097 0.00050 1.90100 A40 1.85714 -0.00017 -0.00166 -0.00126 -0.00292 1.85422 A41 1.75776 0.00276 -0.00428 -0.00482 -0.00908 1.74867 D1 -0.00401 0.00005 0.00010 0.00207 0.00217 -0.00183 D2 -3.12615 -0.00004 0.00031 0.00094 0.00125 -3.12490 D3 0.00248 -0.00003 -0.00006 -0.00128 -0.00134 0.00113 D4 -2.82551 -0.00016 -0.00157 -0.00290 -0.00447 -2.82997 D5 3.11951 0.00009 -0.00033 0.00015 -0.00018 3.11933 D6 0.29153 -0.00004 -0.00184 -0.00146 -0.00331 0.28822 D7 0.00401 -0.00005 -0.00010 -0.00207 -0.00217 0.00183 D8 3.12615 0.00004 -0.00031 -0.00094 -0.00125 3.12490 D9 -0.00248 0.00003 0.00006 0.00128 0.00134 -0.00113 D10 2.82551 0.00016 0.00157 0.00290 0.00447 2.82997 D11 -3.11951 -0.00009 0.00033 -0.00015 0.00018 -3.11933 D12 -0.29153 0.00004 0.00184 0.00146 0.00331 -0.28822 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.79624 0.00035 0.00159 0.00247 0.00405 2.80029 D15 -2.79624 -0.00035 -0.00159 -0.00247 -0.00405 -2.80029 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.38499 0.00053 -0.00163 0.00150 -0.00013 2.38486 D18 -1.14283 0.00085 0.00008 0.00401 0.00409 -1.13874 D19 -2.38499 -0.00053 0.00163 -0.00150 0.00013 -2.38486 D20 1.14283 -0.00085 -0.00008 -0.00401 -0.00409 1.13874 D21 -0.43921 -0.00078 0.00100 -0.00178 -0.00078 -0.44000 D22 0.43921 0.00078 -0.00100 0.00178 0.00078 0.44000 D23 -0.01454 -0.00001 0.00134 -0.00067 0.00067 -0.01386 D24 2.83757 -0.00001 -0.00020 -0.00009 -0.00028 2.83729 D25 2.94792 -0.00005 -0.00067 0.00084 0.00017 2.94809 D26 -0.48316 -0.00005 -0.00221 0.00142 -0.00078 -0.48394 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.96665 0.00002 0.00188 -0.00158 0.00030 -2.96636 D29 2.96665 -0.00002 -0.00188 0.00158 -0.00030 2.96636 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.46265 0.00004 0.00211 -0.00138 0.00073 0.46338 D32 2.62923 -0.00006 0.00461 -0.00140 0.00322 2.63245 D33 -1.64229 -0.00016 0.00327 -0.00252 0.00075 -1.64154 D34 -2.95581 0.00007 0.00067 -0.00067 0.00000 -2.95581 D35 -0.78923 -0.00004 0.00317 -0.00069 0.00249 -0.78674 D36 1.22243 -0.00013 0.00183 -0.00181 0.00002 1.22245 D37 -2.94792 0.00005 0.00067 -0.00084 -0.00017 -2.94809 D38 0.48316 0.00005 0.00221 -0.00142 0.00078 0.48394 D39 0.01454 0.00001 -0.00134 0.00067 -0.00067 0.01386 D40 -2.83757 0.00001 0.00020 0.00009 0.00028 -2.83729 D41 -2.62923 0.00006 -0.00461 0.00140 -0.00322 -2.63245 D42 1.64229 0.00016 -0.00327 0.00252 -0.00075 1.64154 D43 -0.46265 -0.00004 -0.00211 0.00138 -0.00073 -0.46338 D44 0.78923 0.00004 -0.00317 0.00069 -0.00249 0.78674 D45 -1.22243 0.00013 -0.00183 0.00181 -0.00002 -1.22245 D46 2.95581 -0.00007 -0.00067 0.00067 0.00000 2.95581 D47 0.59176 0.00120 0.00096 -0.00069 0.00027 0.59202 D48 2.61108 0.00082 0.00039 -0.00142 -0.00104 2.61004 D49 -1.61675 0.00095 -0.00049 -0.00160 -0.00211 -1.61886 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.16748 -0.00068 -0.00278 -0.00135 -0.00413 -2.17161 D52 2.08745 -0.00039 -0.00116 0.00027 -0.00090 2.08655 D53 2.16748 0.00068 0.00278 0.00135 0.00413 2.17161 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02826 0.00029 0.00161 0.00162 0.00324 -2.02502 D56 -2.08745 0.00039 0.00116 -0.00027 0.00090 -2.08655 D57 2.02826 -0.00029 -0.00161 -0.00162 -0.00324 2.02502 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.59176 -0.00120 -0.00096 0.00069 -0.00027 -0.59202 D60 1.61675 -0.00095 0.00049 0.00160 0.00211 1.61886 D61 -2.61108 -0.00082 -0.00039 0.00142 0.00104 -2.61004 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.017395 0.001800 NO RMS Displacement 0.003512 0.001200 NO Predicted change in Energy=-1.428948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523705 -1.458577 -1.138404 2 8 0 -0.193052 -2.221186 0.000000 3 6 0 -0.523705 -1.458577 1.138404 4 6 0 -1.092493 -0.153263 0.690984 5 6 0 -1.092493 -0.153263 -0.690984 6 1 0 -1.675495 0.469737 1.371331 7 1 0 -1.675495 0.469737 -1.371331 8 8 0 -0.317054 -1.981017 2.221051 9 8 0 -0.317054 -1.981017 -2.221051 10 6 0 1.541730 0.450432 0.711321 11 6 0 0.591992 1.183138 1.369863 12 1 0 2.189717 -0.261443 1.245208 13 1 0 0.446184 1.065033 2.456526 14 6 0 1.541730 0.450432 -0.711321 15 6 0 0.591992 1.183138 -1.369863 16 1 0 2.189717 -0.261443 -1.245208 17 1 0 0.446184 1.065033 -2.456526 18 6 0 -0.016074 2.397374 -0.760964 19 1 0 -1.061533 2.541016 -1.143709 20 1 0 0.577676 3.282683 -1.126326 21 6 0 -0.016074 2.397374 0.760964 22 1 0 -1.061533 2.541016 1.143709 23 1 0 0.577676 3.282683 1.126326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409563 0.000000 3 C 2.276809 1.409563 0.000000 4 C 2.318194 2.358550 1.492497 0.000000 5 C 1.492497 2.358550 2.318194 1.381967 0.000000 6 H 3.368054 3.364410 2.258156 1.091281 2.231852 7 H 2.258156 3.364410 3.368054 2.231852 1.091281 8 O 3.406110 2.237437 1.219742 2.506610 3.524476 9 O 1.219742 2.237437 3.406110 3.524476 2.506610 10 C 3.366277 3.263892 2.844774 2.702590 3.044673 11 C 3.809835 3.752631 2.876980 2.254847 2.978346 12 H 3.804918 3.326969 2.967692 3.330431 3.812275 13 H 4.498091 4.152395 3.007780 2.639870 3.709257 14 C 2.844774 3.263892 3.366277 3.044673 2.702590 15 C 2.876980 3.752631 3.809835 2.978346 2.254847 16 H 2.967692 3.326969 3.804918 3.812275 3.330431 17 H 3.007780 4.152395 4.498091 3.709257 2.639870 18 C 3.907494 4.684174 4.328239 3.126113 2.769355 19 H 4.035596 4.974022 4.636167 3.259785 2.732226 20 H 4.867518 5.670556 5.368574 4.230580 3.845089 21 C 4.328239 4.684174 3.907494 2.769355 3.126113 22 H 4.636167 4.974022 4.035596 2.732226 3.259785 23 H 5.368574 5.670556 4.867518 3.845089 4.230580 6 7 8 9 10 6 H 0.000000 7 H 2.742662 0.000000 8 O 2.928067 4.555959 0.000000 9 O 4.555959 2.928067 4.442102 0.000000 10 C 3.284284 3.832538 3.412669 4.238611 0.000000 11 C 2.377066 3.628303 3.400406 4.871642 1.368406 12 H 3.935783 4.724485 3.192664 4.610400 1.100767 13 H 2.456328 4.416830 3.149032 5.633886 2.150278 14 C 3.832538 3.284284 4.238611 3.412669 1.422641 15 C 3.628303 2.377066 4.871642 3.400406 2.402121 16 H 4.724485 3.935783 4.610400 3.192664 2.180518 17 H 4.416830 2.456328 5.633886 3.149032 3.407816 18 C 3.319058 2.615723 5.305969 4.625229 2.895679 19 H 3.315504 2.172316 5.685476 4.707833 3.819509 20 H 4.384944 3.612405 6.301746 5.450274 3.511124 21 C 2.615723 3.319058 4.625229 5.305969 2.493952 22 H 2.172316 3.315504 4.707833 5.685476 3.366672 23 H 3.612405 4.384944 5.450274 6.301746 3.020475 11 12 13 14 15 11 C 0.000000 12 H 2.157562 0.000000 13 H 1.102745 2.503345 0.000000 14 C 2.402121 2.180518 3.407816 0.000000 15 C 2.739726 3.387939 3.830987 1.368406 0.000000 16 H 3.387939 2.490416 4.301428 1.100767 2.157562 17 H 3.830987 4.301428 4.913052 2.150278 1.102745 18 C 2.526764 3.994940 3.512984 2.493952 1.488244 19 H 3.300912 4.912364 4.172940 3.366672 2.151540 20 H 3.261787 4.558912 4.215696 3.020475 2.113671 21 C 1.488244 3.488454 2.205390 2.895679 2.526764 22 H 2.151540 4.293565 2.485000 3.819509 3.300912 23 H 2.113671 3.895335 2.589342 3.511124 3.261787 16 17 18 19 20 16 H 0.000000 17 H 2.503345 0.000000 18 C 3.488454 2.205390 0.000000 19 H 4.293565 2.485000 1.122547 0.000000 20 H 3.895335 2.589342 1.126854 1.799272 0.000000 21 C 3.994940 3.512984 1.521928 2.177475 2.167528 22 H 4.912364 4.172940 2.177475 2.287418 2.896573 23 H 4.558912 4.215696 2.167528 2.896573 2.252653 21 22 23 21 C 0.000000 22 H 1.122547 0.000000 23 H 1.126854 1.799272 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 0.247046 -1.468100 1.138404 2 8 0 -0.225419 -2.151972 0.000000 3 6 0 0.247046 -1.468100 -1.138404 4 6 0 1.058510 -0.298105 -0.690984 5 6 0 1.058510 -0.298105 0.690984 6 1 0 1.751405 0.199809 -1.371331 7 1 0 1.751405 0.199809 1.371331 8 8 0 -0.057134 -1.940458 -2.221051 9 8 0 -0.057134 -1.940458 2.221051 10 6 0 -1.408313 0.805692 -0.711321 11 6 0 -0.334359 1.339997 -1.369863 12 1 0 -2.182216 0.233218 -1.245208 13 1 0 -0.214264 1.195823 -2.456526 14 6 0 -1.408313 0.805692 0.711321 15 6 0 -0.334359 1.339997 1.369863 16 1 0 -2.182216 0.233218 1.245208 17 1 0 -0.214264 1.195823 2.456526 18 6 0 0.497948 2.413020 0.760964 19 1 0 1.551398 2.350888 1.143709 20 1 0 0.087440 3.396786 1.126326 21 6 0 0.497948 2.413020 -0.760964 22 1 0 1.551398 2.350888 -1.143709 23 1 0 0.087440 3.396786 -1.126326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577553 0.8575911 0.6488102 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 468.5744106298 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000308 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= 20 Cut=1.00D-07 Err=2.53D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.555912690663E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9988 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 -0.000050685 -0.000091473 -0.000039636 2 8 0.000068253 -0.000037364 0.000000000 3 6 -0.000050685 -0.000091473 0.000039636 4 6 -0.013513365 -0.010924679 -0.005507237 5 6 -0.013513365 -0.010924679 0.005507237 6 1 0.000030684 0.000203623 -0.000047538 7 1 0.000030684 0.000203623 0.000047538 8 8 -0.000000990 0.000077834 -0.000167985 9 8 -0.000000990 0.000077834 0.000167985 10 6 -0.000084931 0.000135829 0.000060635 11 6 0.013550906 0.010766009 0.005710881 12 1 0.000072813 -0.000075758 0.000062477 13 1 0.000005061 0.000036750 -0.000136577 14 6 -0.000084931 0.000135829 -0.000060635 15 6 0.013550906 0.010766009 -0.005710881 16 1 0.000072813 -0.000075758 -0.000062477 17 1 0.000005061 0.000036750 0.000136577 18 6 0.000039652 -0.000119466 -0.000063607 19 1 -0.000080203 0.000069742 0.000045044 20 1 -0.000003067 -0.000059728 -0.000055705 21 6 0.000039652 -0.000119466 0.000063607 22 1 -0.000080203 0.000069742 -0.000045044 23 1 -0.000003067 -0.000059728 0.000055705 ------------------------------------------------------------------- Cartesian Forces: Max 0.013550906 RMS 0.004389170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017093877 RMS 0.002195391 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= -1.59D-05 DEPred=-1.43D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 2.2494D+00 1.0052D-01 Trust test= 1.11D+00 RLast= 3.35D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00491 0.00839 0.01193 0.01229 0.01498 Eigenvalues --- 0.01545 0.01655 0.01725 0.01818 0.02013 Eigenvalues --- 0.02140 0.02234 0.02320 0.02565 0.03212 Eigenvalues --- 0.03854 0.03993 0.04598 0.05606 0.05672 Eigenvalues --- 0.07222 0.07579 0.07960 0.08742 0.10097 Eigenvalues --- 0.10980 0.14576 0.15049 0.15215 0.15736 Eigenvalues --- 0.15931 0.16492 0.20495 0.21600 0.22130 Eigenvalues --- 0.24796 0.24993 0.26183 0.29855 0.30135 Eigenvalues --- 0.30955 0.31189 0.31391 0.32177 0.33158 Eigenvalues --- 0.33545 0.33651 0.33711 0.33771 0.34249 Eigenvalues --- 0.35038 0.36006 0.41052 0.41889 0.45012 Eigenvalues --- 0.46804 0.52102 0.55747 0.69507 0.92631 Eigenvalues --- 1.012111000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.07547885D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20442 -0.23363 -0.00364 0.03285 Iteration 1 RMS(Cart)= 0.00123296 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66369 0.00002 0.00009 -0.00020 -0.00011 2.66357 R2 2.82041 -0.00002 -0.00017 -0.00001 -0.00017 2.82024 R3 2.30498 -0.00018 0.00014 -0.00035 -0.00022 2.30476 R4 2.66369 0.00002 0.00009 -0.00020 -0.00011 2.66357 R5 2.82041 -0.00002 -0.00017 -0.00001 -0.00017 2.82024 R6 2.30498 -0.00018 0.00014 -0.00035 -0.00022 2.30476 R7 2.61154 -0.00033 -0.00011 -0.00016 -0.00026 2.61128 R8 2.06222 0.00017 -0.00007 0.00026 0.00019 2.06241 R9 4.26104 0.01709 0.00000 0.00000 0.00000 4.26104 R10 2.06222 0.00017 -0.00007 0.00026 0.00019 2.06241 R11 4.26104 0.01709 0.00000 0.00000 0.00000 4.26104 R12 4.10508 0.00078 0.00037 -0.00263 -0.00226 4.10282 R13 4.10508 0.00078 0.00037 -0.00263 -0.00226 4.10282 R14 2.58591 0.00001 -0.00013 -0.00006 -0.00019 2.58573 R15 2.08015 0.00012 -0.00006 0.00038 0.00032 2.08047 R16 2.68840 0.00024 -0.00026 0.00073 0.00048 2.68888 R17 2.08389 -0.00014 -0.00002 -0.00038 -0.00040 2.08349 R18 2.81237 -0.00015 0.00022 -0.00025 -0.00003 2.81235 R19 2.58591 0.00001 -0.00013 -0.00006 -0.00019 2.58573 R20 2.08015 0.00012 -0.00006 0.00038 0.00032 2.08047 R21 2.08389 -0.00014 -0.00002 -0.00038 -0.00040 2.08349 R22 2.81237 -0.00015 0.00022 -0.00025 -0.00003 2.81235 R23 2.12131 0.00060 0.00037 -0.00006 0.00031 2.12162 R24 2.12945 -0.00003 -0.00004 -0.00007 -0.00011 2.12933 R25 2.87603 0.00018 0.00000 0.00003 0.00002 2.87605 R26 2.12131 0.00060 0.00037 -0.00006 0.00031 2.12162 R27 2.12945 -0.00003 -0.00004 -0.00007 -0.00011 2.12933 A1 1.89701 -0.00001 -0.00014 0.00037 0.00023 1.89723 A2 2.03239 -0.00001 0.00012 -0.00037 -0.00025 2.03214 A3 2.35358 0.00002 0.00003 0.00002 0.00004 2.35362 A4 1.88024 -0.00007 0.00010 -0.00042 -0.00032 1.87992 A5 1.89701 -0.00001 -0.00014 0.00037 0.00023 1.89723 A6 2.03239 -0.00001 0.00012 -0.00037 -0.00025 2.03214 A7 2.35358 0.00002 0.00003 0.00002 0.00004 2.35362 A8 1.87526 0.00005 0.00009 -0.00015 -0.00006 1.87520 A9 2.11296 0.00033 0.00047 0.00077 0.00124 2.11420 A10 2.24393 -0.00032 -0.00034 -0.00059 -0.00092 2.24301 A11 1.87526 0.00005 0.00009 -0.00015 -0.00006 1.87520 A12 2.11296 0.00033 0.00047 0.00077 0.00124 2.11420 A13 2.24393 -0.00032 -0.00034 -0.00059 -0.00092 2.24301 A14 1.90500 0.00087 0.00151 0.00148 0.00300 1.90800 A15 1.90500 0.00087 0.00151 0.00148 0.00300 1.90800 A16 2.11932 -0.00002 0.00019 -0.00012 0.00007 2.11939 A17 2.07287 0.00004 0.00012 -0.00001 0.00010 2.07298 A18 2.07718 -0.00002 -0.00030 0.00007 -0.00022 2.07695 A19 2.10441 0.00010 0.00017 0.00025 0.00041 2.10483 A20 2.12179 -0.00015 -0.00017 -0.00034 -0.00051 2.12129 A21 2.02253 0.00004 -0.00007 -0.00004 -0.00011 2.02242 A22 2.07287 0.00004 0.00012 -0.00001 0.00010 2.07298 A23 2.07718 -0.00002 -0.00030 0.00007 -0.00022 2.07695 A24 2.11932 -0.00002 0.00019 -0.00012 0.00007 2.11939 A25 2.10441 0.00010 0.00017 0.00025 0.00041 2.10483 A26 2.12179 -0.00015 -0.00017 -0.00034 -0.00051 2.12129 A27 2.02253 0.00004 -0.00007 -0.00004 -0.00011 2.02242 A28 1.92349 0.00080 0.00041 0.00057 0.00099 1.92447 A29 1.86822 -0.00059 -0.00010 -0.00055 -0.00065 1.86756 A30 1.99231 0.00007 -0.00001 0.00016 0.00015 1.99245 A31 1.85422 -0.00012 -0.00034 -0.00011 -0.00044 1.85377 A32 1.91874 -0.00057 -0.00047 -0.00026 -0.00073 1.91801 A33 1.90100 0.00040 0.00048 0.00017 0.00065 1.90165 A34 1.74867 0.00310 -0.00104 -0.00061 -0.00166 1.74701 A35 1.99231 0.00007 -0.00001 0.00016 0.00015 1.99245 A36 1.92349 0.00080 0.00041 0.00057 0.00099 1.92447 A37 1.86822 -0.00059 -0.00010 -0.00055 -0.00065 1.86756 A38 1.91874 -0.00057 -0.00047 -0.00026 -0.00073 1.91801 A39 1.90100 0.00040 0.00048 0.00017 0.00065 1.90165 A40 1.85422 -0.00012 -0.00034 -0.00011 -0.00044 1.85377 A41 1.74867 0.00310 -0.00104 -0.00061 -0.00166 1.74701 D1 -0.00183 0.00000 0.00046 0.00034 0.00080 -0.00103 D2 -3.12490 -0.00005 0.00014 -0.00007 0.00007 -3.12483 D3 0.00113 0.00000 -0.00028 -0.00021 -0.00050 0.00064 D4 -2.82997 -0.00011 -0.00086 -0.00015 -0.00102 -2.83099 D5 3.11933 0.00006 0.00013 0.00030 0.00043 3.11976 D6 0.28822 -0.00005 -0.00045 0.00036 -0.00009 0.28813 D7 0.00183 0.00000 -0.00046 -0.00034 -0.00080 0.00103 D8 3.12490 0.00005 -0.00014 0.00007 -0.00007 3.12483 D9 -0.00113 0.00000 0.00028 0.00021 0.00050 -0.00064 D10 2.82997 0.00011 0.00086 0.00015 0.00102 2.83099 D11 -3.11933 -0.00006 -0.00013 -0.00030 -0.00043 -3.11976 D12 -0.28822 0.00005 0.00045 -0.00036 0.00009 -0.28813 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.80029 0.00028 0.00084 0.00027 0.00110 2.80139 D15 -2.80029 -0.00028 -0.00084 -0.00027 -0.00110 -2.80139 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.38486 0.00049 0.00053 0.00098 0.00150 2.38636 D18 -1.13874 0.00074 0.00137 0.00107 0.00245 -1.13630 D19 -2.38486 -0.00049 -0.00053 -0.00098 -0.00150 -2.38636 D20 1.13874 -0.00074 -0.00137 -0.00107 -0.00245 1.13630 D21 -0.44000 -0.00083 -0.00080 -0.00026 -0.00107 -0.44106 D22 0.44000 0.00083 0.00080 0.00026 0.00107 0.44106 D23 -0.01386 -0.00001 0.00012 0.00052 0.00064 -0.01322 D24 2.83729 -0.00002 -0.00017 -0.00004 -0.00021 2.83708 D25 2.94809 -0.00003 0.00015 0.00014 0.00030 2.94838 D26 -0.48394 -0.00005 -0.00014 -0.00042 -0.00056 -0.48450 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.96636 0.00002 -0.00008 0.00038 0.00031 -2.96605 D29 2.96636 -0.00002 0.00008 -0.00038 -0.00031 2.96605 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.46338 0.00005 0.00010 0.00043 0.00053 0.46391 D32 2.63245 -0.00002 -0.00019 0.00066 0.00046 2.63291 D33 -1.64154 -0.00008 -0.00043 0.00052 0.00008 -1.64146 D34 -2.95581 0.00005 -0.00014 -0.00005 -0.00019 -2.95601 D35 -0.78674 -0.00002 -0.00043 0.00017 -0.00027 -0.78701 D36 1.22245 -0.00008 -0.00068 0.00003 -0.00065 1.22180 D37 -2.94809 0.00003 -0.00015 -0.00014 -0.00030 -2.94838 D38 0.48394 0.00005 0.00014 0.00042 0.00056 0.48450 D39 0.01386 0.00001 -0.00012 -0.00052 -0.00064 0.01322 D40 -2.83729 0.00002 0.00017 0.00004 0.00021 -2.83708 D41 -2.63245 0.00002 0.00019 -0.00066 -0.00046 -2.63291 D42 1.64154 0.00008 0.00043 -0.00052 -0.00008 1.64146 D43 -0.46338 -0.00005 -0.00010 -0.00043 -0.00053 -0.46391 D44 0.78674 0.00002 0.00043 -0.00017 0.00027 0.78701 D45 -1.22245 0.00008 0.00068 -0.00003 0.00065 -1.22180 D46 2.95581 -0.00005 0.00014 0.00005 0.00019 2.95601 D47 0.59202 0.00121 -0.00054 0.00018 -0.00035 0.59167 D48 2.61004 0.00085 -0.00064 -0.00024 -0.00087 2.60917 D49 -1.61886 0.00095 -0.00050 -0.00024 -0.00073 -1.61959 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.17161 -0.00066 -0.00018 -0.00066 -0.00084 -2.17245 D52 2.08655 -0.00042 0.00021 -0.00049 -0.00027 2.08628 D53 2.17161 0.00066 0.00018 0.00066 0.00084 2.17245 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02502 0.00024 0.00039 0.00018 0.00057 -2.02445 D56 -2.08655 0.00042 -0.00021 0.00049 0.00027 -2.08628 D57 2.02502 -0.00024 -0.00039 -0.00018 -0.00057 2.02445 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.59202 -0.00121 0.00054 -0.00018 0.00035 -0.59167 D60 1.61886 -0.00095 0.00050 0.00024 0.00073 1.61959 D61 -2.61004 -0.00085 0.00064 0.00024 0.00087 -2.60917 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003839 0.001800 NO RMS Displacement 0.001232 0.001200 NO Predicted change in Energy=-1.759697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524823 -1.460155 -1.138220 2 8 0 -0.194655 -2.223137 0.000000 3 6 0 -0.524823 -1.460155 1.138220 4 6 0 -1.091613 -0.154037 0.690915 5 6 0 -1.091613 -0.154037 -0.690915 6 1 0 -1.673463 0.471003 1.370538 7 1 0 -1.673463 0.471003 -1.370538 8 8 0 -0.318595 -1.982810 2.220713 9 8 0 -0.318595 -1.982810 -2.220713 10 6 0 1.542219 0.451594 0.711447 11 6 0 0.591963 1.183373 1.370065 12 1 0 2.190791 -0.260110 1.245202 13 1 0 0.446231 1.065610 2.456561 14 6 0 1.542219 0.451594 -0.711447 15 6 0 0.591963 1.183373 -1.370065 16 1 0 2.190791 -0.260110 -1.245202 17 1 0 0.446231 1.065610 -2.456561 18 6 0 -0.016279 2.397406 -0.760970 19 1 0 -1.062073 2.541798 -1.143001 20 1 0 0.577387 3.282416 -1.127008 21 6 0 -0.016279 2.397406 0.760970 22 1 0 -1.062073 2.541798 1.143001 23 1 0 0.577387 3.282416 1.127008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409503 0.000000 3 C 2.276441 1.409503 0.000000 4 C 2.317959 2.358617 1.492407 0.000000 5 C 1.492407 2.358617 2.317959 1.381831 0.000000 6 H 3.367880 3.365062 2.258920 1.091381 2.231326 7 H 2.258920 3.365062 3.367880 2.231326 1.091381 8 O 3.405603 2.237115 1.219626 2.506441 3.524137 9 O 1.219626 2.237115 3.405603 3.524137 2.506441 10 C 3.368785 3.267579 2.847732 2.702643 3.044746 11 C 3.811423 3.755017 2.879097 2.254847 2.978377 12 H 3.807278 3.330819 2.970877 3.330565 3.812345 13 H 4.499432 4.154670 3.010059 2.640077 3.709327 14 C 2.847732 3.267579 3.368785 3.044746 2.702643 15 C 2.879097 3.755017 3.811423 2.978377 2.254847 16 H 2.970877 3.330819 3.807278 3.812345 3.330565 17 H 3.010059 4.154670 4.499432 3.709327 2.640077 18 C 3.909182 4.686182 4.329701 3.126367 2.769676 19 H 4.037856 4.976290 4.637697 3.260620 2.733638 20 H 4.868980 5.672505 5.370112 4.230794 3.845120 21 C 4.329701 4.686182 3.909182 2.769676 3.126367 22 H 4.637697 4.976290 4.037856 2.733638 3.260620 23 H 5.370112 5.672505 4.868980 3.845120 4.230794 6 7 8 9 10 6 H 0.000000 7 H 2.741076 0.000000 8 O 2.929106 4.555650 0.000000 9 O 4.555650 2.929106 4.441425 0.000000 10 C 3.282589 3.830882 3.415674 4.241051 0.000000 11 C 2.374790 3.626366 3.402562 4.873142 1.368307 12 H 3.934807 4.723250 3.196300 4.612730 1.100937 13 H 2.454813 4.415127 3.151737 5.635132 2.150263 14 C 3.830882 3.282589 4.241051 3.415674 1.422895 15 C 3.626366 2.374790 4.873142 3.402562 2.402328 16 H 4.723250 3.934807 4.612730 3.196300 2.180744 17 H 4.415127 2.454813 5.635132 3.151737 3.408003 18 C 3.316717 2.613209 5.307364 4.626935 2.895361 19 H 3.313588 2.171120 5.686774 4.710233 3.819721 20 H 4.382706 3.609665 6.303382 5.451750 3.510609 21 C 2.613209 3.316717 4.626935 5.307364 2.493502 22 H 2.171120 3.313588 4.710233 5.686774 3.367125 23 H 3.609665 4.382706 5.451750 6.303382 3.019461 11 12 13 14 15 11 C 0.000000 12 H 2.157658 0.000000 13 H 1.102533 2.503681 0.000000 14 C 2.402328 2.180744 3.408003 0.000000 15 C 2.740130 3.388144 3.831210 1.368307 0.000000 16 H 3.388144 2.490404 4.301636 1.100937 2.157658 17 H 3.831210 4.301636 4.913122 2.150263 1.102533 18 C 2.526885 3.994781 3.512848 2.493502 1.488231 19 H 3.301008 4.912772 4.172644 3.367125 2.152374 20 H 3.262142 4.558503 4.215851 3.019461 2.113119 21 C 1.488231 3.488271 2.205135 2.895361 2.526885 22 H 2.152374 4.294445 2.485870 3.819721 3.301008 23 H 2.113119 3.894424 2.588269 3.510609 3.262142 16 17 18 19 20 16 H 0.000000 17 H 2.503681 0.000000 18 C 3.488271 2.205135 0.000000 19 H 4.294445 2.485870 1.122712 0.000000 20 H 3.894424 2.588269 1.126795 1.799056 0.000000 21 C 3.994781 3.512848 1.521941 2.177072 2.167982 22 H 4.912772 4.172644 2.177072 2.286002 2.896427 23 H 4.558503 4.215851 2.167982 2.896427 2.254017 21 22 23 21 C 0.000000 22 H 1.122712 0.000000 23 H 1.126795 1.799056 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 0.246953 -1.469404 1.138220 2 8 0 -0.225406 -2.153531 0.000000 3 6 0 0.246953 -1.469404 -1.138220 4 6 0 1.057125 -0.298585 -0.690915 5 6 0 1.057125 -0.298585 0.690915 6 1 0 1.749505 0.201250 -1.370538 7 1 0 1.749505 0.201250 1.370538 8 8 0 -0.057059 -1.941923 -2.220713 9 8 0 -0.057059 -1.941923 2.220713 10 6 0 -1.408456 0.808109 -0.711447 11 6 0 -0.333941 1.340936 -1.370065 12 1 0 -2.183150 0.236253 -1.245202 13 1 0 -0.213917 1.197060 -2.456561 14 6 0 -1.408456 0.808109 0.711447 15 6 0 -0.333941 1.340936 1.370065 16 1 0 -2.183150 0.236253 1.245202 17 1 0 -0.213917 1.197060 2.456561 18 6 0 0.498966 2.413363 0.760970 19 1 0 1.552864 2.351441 1.143001 20 1 0 0.088911 3.396998 1.127008 21 6 0 0.498966 2.413363 -0.760970 22 1 0 1.552864 2.351441 -1.143001 23 1 0 0.088911 3.396998 -1.127008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580281 0.8567804 0.6483514 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 468.5242093909 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_A_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000171 Ang= 0.02 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= 12 Cut=1.00D-07 Err=1.38D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.555931617470E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9988 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 0.000024210 0.000011766 -0.000051949 2 8 -0.000016493 -0.000002749 0.000000000 3 6 0.000024210 0.000011766 0.000051949 4 6 -0.013628465 -0.010814907 -0.005427334 5 6 -0.013628465 -0.010814907 0.005427334 6 1 0.000024140 0.000052887 -0.000009373 7 1 0.000024140 0.000052887 0.000009373 8 8 0.000010111 -0.000024907 0.000100651 9 8 0.000010111 -0.000024907 -0.000100651 10 6 -0.000002141 -0.000035714 -0.000086316 11 6 0.013609684 0.010865060 0.005573194 12 1 0.000007549 0.000006771 0.000003589 13 1 -0.000012713 -0.000009629 -0.000009284 14 6 -0.000002141 -0.000035714 0.000086316 15 6 0.013609684 0.010865060 -0.005573194 16 1 0.000007549 0.000006771 -0.000003589 17 1 -0.000012713 -0.000009629 0.000009284 18 6 -0.000071954 -0.000038628 -0.000052068 19 1 0.000023879 -0.000017530 0.000012960 20 1 0.000023947 0.000006205 0.000002188 21 6 -0.000071954 -0.000038628 0.000052068 22 1 0.000023879 -0.000017530 -0.000012960 23 1 0.000023947 0.000006205 -0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.013628465 RMS 0.004395402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017121104 RMS 0.002198153 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= -1.89D-06 DEPred=-1.76D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 2.2494D+00 2.6968D-02 Trust test= 1.08D+00 RLast= 8.99D-03 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00491 0.00822 0.01193 0.01214 0.01497 Eigenvalues --- 0.01545 0.01570 0.01725 0.01845 0.02026 Eigenvalues --- 0.02140 0.02234 0.02440 0.02578 0.03210 Eigenvalues --- 0.03416 0.03993 0.04813 0.05607 0.05739 Eigenvalues --- 0.07221 0.07655 0.07971 0.08738 0.09719 Eigenvalues --- 0.11064 0.14583 0.15043 0.15251 0.15735 Eigenvalues --- 0.15940 0.16487 0.20494 0.21103 0.22130 Eigenvalues --- 0.24794 0.24994 0.27221 0.29856 0.30271 Eigenvalues --- 0.30955 0.31180 0.31516 0.32167 0.33157 Eigenvalues --- 0.33541 0.33651 0.33711 0.33770 0.34026 Eigenvalues --- 0.35191 0.36088 0.41500 0.41888 0.45118 Eigenvalues --- 0.47534 0.52101 0.56366 0.69629 0.92631 Eigenvalues --- 1.045321000.000001000.000001000.000001000.00000 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=-1.98633619D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95554 0.12098 -0.13785 0.05004 0.01128 Iteration 1 RMS(Cart)= 0.00028688 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66357 0.00014 0.00008 0.00008 0.00016 2.66373 R2 2.82024 0.00002 -0.00003 0.00008 0.00005 2.82028 R3 2.30476 0.00010 0.00008 -0.00003 0.00005 2.30481 R4 2.66357 0.00014 0.00008 0.00008 0.00016 2.66373 R5 2.82024 0.00002 -0.00003 0.00008 0.00005 2.82028 R6 2.30476 0.00010 0.00008 -0.00003 0.00005 2.30481 R7 2.61128 -0.00010 -0.00005 0.00018 0.00014 2.61142 R8 2.06241 0.00007 0.00003 0.00005 0.00008 2.06249 R9 4.26104 0.01712 0.00000 0.00000 0.00000 4.26104 R10 2.06241 0.00007 0.00003 0.00005 0.00008 2.06249 R11 4.26104 0.01712 0.00000 0.00000 0.00000 4.26104 R12 4.10282 0.00079 -0.00076 -0.00112 -0.00188 4.10094 R13 4.10282 0.00079 -0.00076 -0.00112 -0.00188 4.10094 R14 2.58573 0.00007 0.00001 0.00002 0.00002 2.58575 R15 2.08047 0.00000 0.00002 0.00000 0.00002 2.08049 R16 2.68888 0.00002 0.00001 -0.00010 -0.00008 2.68880 R17 2.08349 -0.00001 -0.00003 -0.00001 -0.00004 2.08345 R18 2.81235 -0.00009 0.00007 -0.00005 0.00002 2.81237 R19 2.58573 0.00007 0.00001 0.00002 0.00002 2.58575 R20 2.08047 0.00000 0.00002 0.00000 0.00002 2.08049 R21 2.08349 -0.00001 -0.00003 -0.00001 -0.00004 2.08345 R22 2.81235 -0.00009 0.00007 -0.00005 0.00002 2.81237 R23 2.12162 0.00056 0.00008 -0.00013 -0.00005 2.12157 R24 2.12933 0.00002 -0.00004 0.00009 0.00005 2.12939 R25 2.87605 0.00014 0.00003 0.00013 0.00016 2.87621 R26 2.12162 0.00056 0.00008 -0.00013 -0.00005 2.12157 R27 2.12933 0.00002 -0.00004 0.00009 0.00005 2.12939 A1 1.89723 -0.00012 -0.00010 -0.00008 -0.00018 1.89705 A2 2.03214 0.00009 0.00011 0.00003 0.00014 2.03229 A3 2.35362 0.00003 -0.00001 0.00005 0.00004 2.35366 A4 1.87992 0.00008 0.00009 0.00012 0.00021 1.88012 A5 1.89723 -0.00012 -0.00010 -0.00008 -0.00018 1.89705 A6 2.03214 0.00009 0.00011 0.00003 0.00014 2.03229 A7 2.35362 0.00003 -0.00001 0.00005 0.00004 2.35366 A8 1.87520 0.00008 0.00006 0.00002 0.00008 1.87527 A9 2.11420 0.00021 0.00007 0.00035 0.00041 2.11461 A10 2.24301 -0.00023 -0.00012 -0.00010 -0.00022 2.24279 A11 1.87520 0.00008 0.00006 0.00002 0.00008 1.87527 A12 2.11420 0.00021 0.00007 0.00035 0.00041 2.11461 A13 2.24301 -0.00023 -0.00012 -0.00010 -0.00022 2.24279 A14 1.90800 0.00075 0.00028 0.00050 0.00078 1.90878 A15 1.90800 0.00075 0.00028 0.00050 0.00078 1.90878 A16 2.11939 -0.00002 0.00001 -0.00003 -0.00003 2.11936 A17 2.07298 0.00003 0.00008 0.00005 0.00012 2.07310 A18 2.07695 -0.00001 -0.00004 -0.00003 -0.00007 2.07688 A19 2.10483 0.00004 0.00005 0.00006 0.00011 2.10494 A20 2.12129 -0.00007 -0.00003 0.00002 -0.00001 2.12127 A21 2.02242 0.00003 0.00001 0.00003 0.00004 2.02246 A22 2.07298 0.00003 0.00008 0.00005 0.00012 2.07310 A23 2.07695 -0.00001 -0.00004 -0.00003 -0.00007 2.07688 A24 2.11939 -0.00002 0.00001 -0.00003 -0.00003 2.11936 A25 2.10483 0.00004 0.00005 0.00006 0.00011 2.10494 A26 2.12129 -0.00007 -0.00003 0.00002 -0.00001 2.12127 A27 2.02242 0.00003 0.00001 0.00003 0.00004 2.02246 A28 1.92447 0.00076 -0.00007 0.00010 0.00004 1.92451 A29 1.86756 -0.00053 0.00003 -0.00015 -0.00013 1.86744 A30 1.99245 0.00003 0.00005 0.00001 0.00006 1.99252 A31 1.85377 -0.00012 0.00006 0.00001 0.00007 1.85385 A32 1.91801 -0.00050 -0.00021 0.00013 -0.00008 1.91792 A33 1.90165 0.00035 0.00014 -0.00011 0.00003 1.90168 A34 1.74701 0.00320 0.00010 -0.00013 -0.00004 1.74697 A35 1.99245 0.00003 0.00005 0.00001 0.00006 1.99252 A36 1.92447 0.00076 -0.00007 0.00010 0.00004 1.92451 A37 1.86756 -0.00053 0.00003 -0.00015 -0.00013 1.86744 A38 1.91801 -0.00050 -0.00021 0.00013 -0.00008 1.91792 A39 1.90165 0.00035 0.00014 -0.00011 0.00003 1.90168 A40 1.85377 -0.00012 0.00006 0.00001 0.00007 1.85385 A41 1.74701 0.00320 0.00010 -0.00013 -0.00004 1.74697 D1 -0.00103 -0.00004 0.00012 -0.00047 -0.00035 -0.00138 D2 -3.12483 -0.00006 0.00003 -0.00044 -0.00041 -3.12524 D3 0.00064 0.00003 -0.00007 0.00029 0.00022 0.00085 D4 -2.83099 -0.00012 -0.00008 -0.00045 -0.00054 -2.83153 D5 3.11976 0.00005 0.00004 0.00025 0.00029 3.12005 D6 0.28813 -0.00009 0.00003 -0.00050 -0.00046 0.28766 D7 0.00103 0.00004 -0.00012 0.00047 0.00035 0.00138 D8 3.12483 0.00006 -0.00003 0.00044 0.00041 3.12524 D9 -0.00064 -0.00003 0.00007 -0.00029 -0.00022 -0.00085 D10 2.83099 0.00012 0.00008 0.00045 0.00054 2.83153 D11 -3.11976 -0.00005 -0.00004 -0.00025 -0.00029 -3.12005 D12 -0.28813 0.00009 -0.00003 0.00050 0.00046 -0.28766 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.80139 0.00027 0.00006 0.00093 0.00098 2.80237 D15 -2.80139 -0.00027 -0.00006 -0.00093 -0.00098 -2.80237 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.38636 0.00045 0.00024 -0.00060 -0.00035 2.38601 D18 -1.13630 0.00071 0.00030 0.00037 0.00067 -1.13563 D19 -2.38636 -0.00045 -0.00024 0.00060 0.00035 -2.38601 D20 1.13630 -0.00071 -0.00030 -0.00037 -0.00067 1.13563 D21 -0.44106 -0.00082 -0.00027 0.00005 -0.00022 -0.44128 D22 0.44106 0.00082 0.00027 -0.00005 0.00022 0.44128 D23 -0.01322 -0.00002 -0.00015 -0.00015 -0.00030 -0.01352 D24 2.83708 -0.00001 -0.00001 0.00028 0.00027 2.83735 D25 2.94838 -0.00003 0.00011 -0.00026 -0.00015 2.94824 D26 -0.48450 -0.00001 0.00026 0.00017 0.00043 -0.48407 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.96605 0.00001 -0.00026 0.00011 -0.00015 -2.96620 D29 2.96605 -0.00001 0.00026 -0.00011 0.00015 2.96620 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.46391 0.00001 -0.00025 -0.00018 -0.00043 0.46349 D32 2.63291 -0.00003 -0.00054 0.00009 -0.00046 2.63245 D33 -1.64146 -0.00007 -0.00049 0.00007 -0.00042 -1.64188 D34 -2.95601 0.00003 -0.00011 0.00024 0.00013 -2.95587 D35 -0.78701 -0.00001 -0.00040 0.00050 0.00010 -0.78691 D36 1.22180 -0.00005 -0.00034 0.00048 0.00014 1.22194 D37 -2.94838 0.00003 -0.00011 0.00026 0.00015 -2.94824 D38 0.48450 0.00001 -0.00026 -0.00017 -0.00043 0.48407 D39 0.01322 0.00002 0.00015 0.00015 0.00030 0.01352 D40 -2.83708 0.00001 0.00001 -0.00028 -0.00027 -2.83735 D41 -2.63291 0.00003 0.00054 -0.00009 0.00046 -2.63245 D42 1.64146 0.00007 0.00049 -0.00007 0.00042 1.64188 D43 -0.46391 -0.00001 0.00025 0.00018 0.00043 -0.46349 D44 0.78701 0.00001 0.00040 -0.00050 -0.00010 0.78691 D45 -1.22180 0.00005 0.00034 -0.00048 -0.00014 -1.22194 D46 2.95601 -0.00003 0.00011 -0.00024 -0.00013 2.95587 D47 0.59167 0.00121 -0.00021 0.00021 0.00001 0.59168 D48 2.60917 0.00089 -0.00018 0.00009 -0.00008 2.60909 D49 -1.61959 0.00098 -0.00008 0.00003 -0.00004 -1.61963 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.17245 -0.00064 0.00021 -0.00025 -0.00003 -2.17249 D52 2.08628 -0.00042 0.00017 -0.00027 -0.00009 2.08618 D53 2.17245 0.00064 -0.00021 0.00025 0.00003 2.17249 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.02445 0.00022 -0.00004 -0.00002 -0.00006 -2.02452 D56 -2.08628 0.00042 -0.00017 0.00027 0.00009 -2.08618 D57 2.02445 -0.00022 0.00004 0.00002 0.00006 2.02452 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -0.59167 -0.00121 0.00021 -0.00021 -0.00001 -0.59168 D60 1.61959 -0.00098 0.00008 -0.00003 0.00004 1.61963 D61 -2.60917 -0.00089 0.00018 -0.00009 0.00008 -2.60909 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.247959D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4924 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2196 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4095 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.4924 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2196 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3818 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.0914 -DE/DX = 0.0001 ! ! R9 R(4,11) 2.2548 -DE/DX = 0.0171 ! ! R10 R(5,7) 1.0914 -DE/DX = 0.0001 ! ! R11 R(5,15) 2.2548 -DE/DX = 0.0171 ! ! R12 R(6,22) 2.1711 -DE/DX = 0.0008 ! ! R13 R(7,19) 2.1711 -DE/DX = 0.0008 ! ! R14 R(10,11) 1.3683 -DE/DX = 0.0001 ! ! R15 R(10,12) 1.1009 -DE/DX = 0.0 ! ! R16 R(10,14) 1.4229 -DE/DX = 0.0 ! ! R17 R(11,13) 1.1025 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4882 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.3683 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.1009 -DE/DX = 0.0 ! ! R21 R(15,17) 1.1025 -DE/DX = 0.0 ! ! R22 R(15,18) 1.4882 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.1227 -DE/DX = 0.0006 ! ! R24 R(18,20) 1.1268 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5219 -DE/DX = 0.0001 ! ! R26 R(21,22) 1.1227 -DE/DX = 0.0006 ! ! R27 R(21,23) 1.1268 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7035 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 116.4332 -DE/DX = 0.0001 ! ! A3 A(5,1,9) 134.8524 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.7112 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 108.7035 -DE/DX = -0.0001 ! ! A6 A(2,3,8) 116.4332 -DE/DX = 0.0001 ! ! A7 A(4,3,8) 134.8524 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4408 -DE/DX = 0.0001 ! ! A9 A(3,4,6) 121.1347 -DE/DX = 0.0002 ! ! A10 A(5,4,6) 128.5149 -DE/DX = -0.0002 ! ! A11 A(1,5,4) 107.4408 -DE/DX = 0.0001 ! ! A12 A(1,5,7) 121.1347 -DE/DX = 0.0002 ! ! A13 A(4,5,7) 128.5149 -DE/DX = -0.0002 ! ! A14 A(4,6,22) 109.3203 -DE/DX = 0.0008 ! ! A15 A(5,7,19) 109.3203 -DE/DX = 0.0008 ! ! A16 A(11,10,12) 121.4321 -DE/DX = 0.0 ! ! A17 A(11,10,14) 118.7728 -DE/DX = 0.0 ! ! A18 A(12,10,14) 119.0006 -DE/DX = 0.0 ! ! A19 A(10,11,13) 120.5978 -DE/DX = 0.0 ! ! A20 A(10,11,21) 121.5408 -DE/DX = -0.0001 ! ! A21 A(13,11,21) 115.8764 -DE/DX = 0.0 ! ! A22 A(10,14,15) 118.7728 -DE/DX = 0.0 ! ! A23 A(10,14,16) 119.0006 -DE/DX = 0.0 ! ! A24 A(15,14,16) 121.4321 -DE/DX = 0.0 ! ! A25 A(14,15,17) 120.5978 -DE/DX = 0.0 ! ! A26 A(14,15,18) 121.5408 -DE/DX = -0.0001 ! ! A27 A(17,15,18) 115.8764 -DE/DX = 0.0 ! ! A28 A(15,18,19) 110.2642 -DE/DX = 0.0008 ! ! A29 A(15,18,20) 107.0036 -DE/DX = -0.0005 ! ! A30 A(15,18,21) 114.1593 -DE/DX = 0.0 ! ! A31 A(19,18,20) 106.2134 -DE/DX = -0.0001 ! ! A32 A(19,18,21) 109.8936 -DE/DX = -0.0005 ! ! A33 A(20,18,21) 108.9564 -DE/DX = 0.0003 ! ! A34 A(7,19,18) 100.0963 -DE/DX = 0.0032 ! ! A35 A(11,21,18) 114.1593 -DE/DX = 0.0 ! ! A36 A(11,21,22) 110.2642 -DE/DX = 0.0008 ! ! A37 A(11,21,23) 107.0036 -DE/DX = -0.0005 ! ! A38 A(18,21,22) 109.8936 -DE/DX = -0.0005 ! ! A39 A(18,21,23) 108.9564 -DE/DX = 0.0003 ! ! A40 A(22,21,23) 106.2134 -DE/DX = -0.0001 ! ! A41 A(6,22,21) 100.0963 -DE/DX = 0.0032 ! ! D1 D(5,1,2,3) -0.0591 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -179.0398 -DE/DX = -0.0001 ! ! D3 D(2,1,5,4) 0.0365 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -162.204 -DE/DX = -0.0001 ! ! D5 D(9,1,5,4) 178.7489 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) 16.5084 -DE/DX = -0.0001 ! ! D7 D(1,2,3,4) 0.0591 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 179.0398 -DE/DX = 0.0001 ! ! D9 D(2,3,4,5) -0.0365 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 162.204 -DE/DX = 0.0001 ! ! D11 D(8,3,4,5) -178.7489 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) -16.5084 -DE/DX = 0.0001 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) 160.5079 -DE/DX = 0.0003 ! ! D15 D(6,4,5,1) -160.5079 -DE/DX = -0.0003 ! ! D16 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,6,22) 136.7284 -DE/DX = 0.0004 ! ! D18 D(5,4,6,22) -65.105 -DE/DX = 0.0007 ! ! D19 D(1,5,7,19) -136.7284 -DE/DX = -0.0004 ! ! D20 D(4,5,7,19) 65.105 -DE/DX = -0.0007 ! ! D21 D(4,6,22,21) -25.271 -DE/DX = -0.0008 ! ! D22 D(5,7,19,18) 25.271 -DE/DX = 0.0008 ! ! D23 D(12,10,11,13) -0.7577 -DE/DX = 0.0 ! ! D24 D(12,10,11,21) 162.5526 -DE/DX = 0.0 ! ! D25 D(14,10,11,13) 168.93 -DE/DX = 0.0 ! ! D26 D(14,10,11,21) -27.7597 -DE/DX = 0.0 ! ! D27 D(11,10,14,15) 0.0 -DE/DX = 0.0 ! ! D28 D(11,10,14,16) -169.9421 -DE/DX = 0.0 ! ! D29 D(12,10,14,15) 169.9421 -DE/DX = 0.0 ! ! D30 D(12,10,14,16) 0.0 -DE/DX = 0.0 ! ! D31 D(10,11,21,18) 26.5803 -DE/DX = 0.0 ! ! D32 D(10,11,21,22) 150.8546 -DE/DX = 0.0 ! ! D33 D(10,11,21,23) -94.0488 -DE/DX = -0.0001 ! ! D34 D(13,11,21,18) -169.3667 -DE/DX = 0.0 ! ! D35 D(13,11,21,22) -45.0924 -DE/DX = 0.0 ! ! D36 D(13,11,21,23) 70.0042 -DE/DX = 0.0 ! ! D37 D(10,14,15,17) -168.93 -DE/DX = 0.0 ! ! D38 D(10,14,15,18) 27.7597 -DE/DX = 0.0 ! ! D39 D(16,14,15,17) 0.7577 -DE/DX = 0.0 ! ! D40 D(16,14,15,18) -162.5526 -DE/DX = 0.0 ! ! D41 D(14,15,18,19) -150.8546 -DE/DX = 0.0 ! ! D42 D(14,15,18,20) 94.0488 -DE/DX = 0.0001 ! ! D43 D(14,15,18,21) -26.5803 -DE/DX = 0.0 ! ! D44 D(17,15,18,19) 45.0924 -DE/DX = 0.0 ! ! D45 D(17,15,18,20) -70.0042 -DE/DX = 0.0 ! ! D46 D(17,15,18,21) 169.3667 -DE/DX = 0.0 ! ! D47 D(15,18,19,7) 33.9003 -DE/DX = 0.0012 ! ! D48 D(20,18,19,7) 149.4945 -DE/DX = 0.0009 ! ! D49 D(21,18,19,7) -92.7955 -DE/DX = 0.001 ! ! D50 D(15,18,21,11) 0.0 -DE/DX = 0.0 ! ! D51 D(15,18,21,22) -124.4724 -DE/DX = -0.0006 ! ! D52 D(15,18,21,23) 119.5349 -DE/DX = -0.0004 ! ! D53 D(19,18,21,11) 124.4724 -DE/DX = 0.0006 ! ! D54 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D55 D(19,18,21,23) -115.9927 -DE/DX = 0.0002 ! ! D56 D(20,18,21,11) -119.5349 -DE/DX = 0.0004 ! ! D57 D(20,18,21,22) 115.9927 -DE/DX = -0.0002 ! ! D58 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! ! D59 D(11,21,22,6) -33.9003 -DE/DX = -0.0012 ! ! D60 D(18,21,22,6) 92.7955 -DE/DX = -0.001 ! ! D61 D(23,21,22,6) -149.4945 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524823 -1.460155 -1.138220 2 8 0 -0.194655 -2.223137 0.000000 3 6 0 -0.524823 -1.460155 1.138220 4 6 0 -1.091613 -0.154037 0.690915 5 6 0 -1.091613 -0.154037 -0.690915 6 1 0 -1.673463 0.471003 1.370538 7 1 0 -1.673463 0.471003 -1.370538 8 8 0 -0.318595 -1.982810 2.220713 9 8 0 -0.318595 -1.982810 -2.220713 10 6 0 1.542219 0.451594 0.711447 11 6 0 0.591963 1.183373 1.370065 12 1 0 2.190791 -0.260110 1.245202 13 1 0 0.446231 1.065610 2.456561 14 6 0 1.542219 0.451594 -0.711447 15 6 0 0.591963 1.183373 -1.370065 16 1 0 2.190791 -0.260110 -1.245202 17 1 0 0.446231 1.065610 -2.456561 18 6 0 -0.016279 2.397406 -0.760970 19 1 0 -1.062073 2.541798 -1.143001 20 1 0 0.577387 3.282416 -1.127008 21 6 0 -0.016279 2.397406 0.760970 22 1 0 -1.062073 2.541798 1.143001 23 1 0 0.577387 3.282416 1.127008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409503 0.000000 3 C 2.276441 1.409503 0.000000 4 C 2.317959 2.358617 1.492407 0.000000 5 C 1.492407 2.358617 2.317959 1.381831 0.000000 6 H 3.367880 3.365062 2.258920 1.091381 2.231326 7 H 2.258920 3.365062 3.367880 2.231326 1.091381 8 O 3.405603 2.237115 1.219626 2.506441 3.524137 9 O 1.219626 2.237115 3.405603 3.524137 2.506441 10 C 3.368785 3.267579 2.847732 2.702643 3.044746 11 C 3.811423 3.755017 2.879097 2.254847 2.978377 12 H 3.807278 3.330819 2.970877 3.330565 3.812345 13 H 4.499432 4.154670 3.010059 2.640077 3.709327 14 C 2.847732 3.267579 3.368785 3.044746 2.702643 15 C 2.879097 3.755017 3.811423 2.978377 2.254847 16 H 2.970877 3.330819 3.807278 3.812345 3.330565 17 H 3.010059 4.154670 4.499432 3.709327 2.640077 18 C 3.909182 4.686182 4.329701 3.126367 2.769676 19 H 4.037856 4.976290 4.637697 3.260620 2.733638 20 H 4.868980 5.672505 5.370112 4.230794 3.845120 21 C 4.329701 4.686182 3.909182 2.769676 3.126367 22 H 4.637697 4.976290 4.037856 2.733638 3.260620 23 H 5.370112 5.672505 4.868980 3.845120 4.230794 6 7 8 9 10 6 H 0.000000 7 H 2.741076 0.000000 8 O 2.929106 4.555650 0.000000 9 O 4.555650 2.929106 4.441425 0.000000 10 C 3.282589 3.830882 3.415674 4.241051 0.000000 11 C 2.374790 3.626366 3.402562 4.873142 1.368307 12 H 3.934807 4.723250 3.196300 4.612730 1.100937 13 H 2.454813 4.415127 3.151737 5.635132 2.150263 14 C 3.830882 3.282589 4.241051 3.415674 1.422895 15 C 3.626366 2.374790 4.873142 3.402562 2.402328 16 H 4.723250 3.934807 4.612730 3.196300 2.180744 17 H 4.415127 2.454813 5.635132 3.151737 3.408003 18 C 3.316717 2.613209 5.307364 4.626935 2.895361 19 H 3.313588 2.171120 5.686774 4.710233 3.819721 20 H 4.382706 3.609665 6.303382 5.451750 3.510609 21 C 2.613209 3.316717 4.626935 5.307364 2.493502 22 H 2.171120 3.313588 4.710233 5.686774 3.367125 23 H 3.609665 4.382706 5.451750 6.303382 3.019461 11 12 13 14 15 11 C 0.000000 12 H 2.157658 0.000000 13 H 1.102533 2.503681 0.000000 14 C 2.402328 2.180744 3.408003 0.000000 15 C 2.740130 3.388144 3.831210 1.368307 0.000000 16 H 3.388144 2.490404 4.301636 1.100937 2.157658 17 H 3.831210 4.301636 4.913122 2.150263 1.102533 18 C 2.526885 3.994781 3.512848 2.493502 1.488231 19 H 3.301008 4.912772 4.172644 3.367125 2.152374 20 H 3.262142 4.558503 4.215851 3.019461 2.113119 21 C 1.488231 3.488271 2.205135 2.895361 2.526885 22 H 2.152374 4.294445 2.485870 3.819721 3.301008 23 H 2.113119 3.894424 2.588269 3.510609 3.262142 16 17 18 19 20 16 H 0.000000 17 H 2.503681 0.000000 18 C 3.488271 2.205135 0.000000 19 H 4.294445 2.485870 1.122712 0.000000 20 H 3.894424 2.588269 1.126795 1.799056 0.000000 21 C 3.994781 3.512848 1.521941 2.177072 2.167982 22 H 4.912772 4.172644 2.177072 2.286002 2.896427 23 H 4.558503 4.215851 2.167982 2.896427 2.254017 21 22 23 21 C 0.000000 22 H 1.122712 0.000000 23 H 1.126795 1.799056 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 0.246953 -1.469404 1.138220 2 8 0 -0.225406 -2.153531 0.000000 3 6 0 0.246953 -1.469404 -1.138220 4 6 0 1.057125 -0.298585 -0.690915 5 6 0 1.057125 -0.298585 0.690915 6 1 0 1.749505 0.201250 -1.370538 7 1 0 1.749505 0.201250 1.370538 8 8 0 -0.057059 -1.941923 -2.220713 9 8 0 -0.057059 -1.941923 2.220713 10 6 0 -1.408456 0.808109 -0.711447 11 6 0 -0.333941 1.340936 -1.370065 12 1 0 -2.183150 0.236253 -1.245202 13 1 0 -0.213917 1.197060 -2.456561 14 6 0 -1.408456 0.808109 0.711447 15 6 0 -0.333941 1.340936 1.370065 16 1 0 -2.183150 0.236253 1.245202 17 1 0 -0.213917 1.197060 2.456561 18 6 0 0.498966 2.413363 0.760970 19 1 0 1.552864 2.351441 1.143001 20 1 0 0.088911 3.396998 1.127008 21 6 0 0.498966 2.413363 -0.760970 22 1 0 1.552864 2.351441 -1.143001 23 1 0 0.088911 3.396998 -1.127008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580281 0.8567804 0.6483514 ********************************************************************** 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 -- -1.55657 -1.45703 -1.44561 -1.37176 -1.24026 Alpha occ. eigenvalues -- -1.18902 -1.18664 -0.97168 -0.89767 -0.86356 Alpha occ. eigenvalues -- -0.83451 -0.81749 -0.68328 -0.66131 -0.64514 Alpha occ. eigenvalues -- -0.64472 -0.63119 -0.59983 -0.59175 -0.57237 Alpha occ. eigenvalues -- -0.55485 -0.55003 -0.54571 -0.53141 -0.51995 Alpha occ. eigenvalues -- -0.47618 -0.47207 -0.45699 -0.45542 -0.44346 Alpha occ. eigenvalues -- -0.43328 -0.42656 -0.37639 -0.34347 Alpha virt. eigenvalues -- -0.03851 -0.01680 0.03337 0.05222 0.06456 Alpha virt. eigenvalues -- 0.06630 0.08665 0.10136 0.11602 0.11769 Alpha virt. eigenvalues -- 0.11935 0.13124 0.13788 0.13837 0.14048 Alpha virt. eigenvalues -- 0.14276 0.14701 0.15023 0.15448 0.15503 Alpha virt. eigenvalues -- 0.16319 0.16584 0.18140 0.18660 0.19401 Alpha virt. eigenvalues -- 0.19593 0.22517 0.22831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678380 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.257719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.188902 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188902 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818968 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 0.818968 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257827 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.257827 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149444 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.116259 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848731 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 0.862257 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.149444 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.116259 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848731 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862257 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136898 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 0.913196 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900279 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.136898 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.913196 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900279 Mulliken charges: 1 1 C 0.321620 2 O -0.257719 3 C 0.321620 4 C -0.188902 5 C -0.188902 6 H 0.181032 7 H 0.181032 8 O -0.257827 9 O -0.257827 10 C -0.149444 11 C -0.116259 12 H 0.151269 13 H 0.137743 14 C -0.149444 15 C -0.116259 16 H 0.151269 17 H 0.137743 18 C -0.136898 19 H 0.086804 20 H 0.099721 21 C -0.136898 22 H 0.086804 23 H 0.099721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321620 2 O -0.257719 3 C 0.321620 4 C -0.007870 5 C -0.007870 8 O -0.257827 9 O -0.257827 10 C 0.001826 11 C 0.021484 14 C 0.001826 15 C 0.021484 18 C 0.049627 21 C 0.049627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1718 Y= 5.4062 Z= 0.0000 Tot= 5.8261 N-N= 4.685242093909D+02 E-N=-8.391413123365D+02 KE=-4.712395291078D+01 Symmetry A' KE=-2.849932243058D+01 Symmetry A" KE=-1.862463048021D+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,-0.5248226184,-1.4601548382,-1.1382204035| O,-0.1946549096,-2.2231368512,0.|C,-0.5248226184,-1.4601548382,1.13822 04035|C,-1.0916126548,-0.1540366999,0.6909153588|C,-1.0916126548,-0.15 40366999,-0.6909153588|H,-1.6734634305,0.4710031664,1.370537799|H,-1.6 734634305,0.4710031664,-1.370537799|O,-0.3185950486,-1.9828095914,2.22 07127158|O,-0.3185950486,-1.9828095914,-2.2207127158|C,1.5422192579,0. 4515937004,0.7114473819|C,0.5919631842,1.183372818,1.3700650571|H,2.19 07914967,-0.2601104223,1.2452017687|H,0.4462307628,1.0656104727,2.4565 610937|C,1.5422192579,0.4515937004,-0.7114473819|C,0.5919631842,1.1833 72818,-1.3700650571|H,2.1907914967,-0.2601104223,-1.2452017687|H,0.446 2307628,1.0656104727,-2.4565610937|C,-0.016278977,2.3974055447,-0.7609 704279|H,-1.0620731169,2.5417975038,-1.1430010352|H,0.5773874797,3.282 415893,-1.1270083171|C,-0.016278977,2.3974055447,0.7609704279|H,-1.062 0731169,2.5417975038,1.1430010352|H,0.5773874797,3.282415893,1.1270083 171||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.0555932|RMSD=6.259e-009 |RMSF=4.395e-003|Dipole=-0.4241225,2.2526042,0.|PG=CS [SG(O1),X(C10H10 O2)]||@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:13:52 2015.