Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4600. 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 05-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Regio TS OPTEXO22 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.32621 -0.68623 -0.66253 C -2.31921 0.69725 -0.66432 C -1.34878 1.35295 0.12015 C -0.97315 0.76251 1.43707 C -0.97879 -0.76003 1.43845 C -1.36464 -1.3497 0.12488 H -1.202 2.44071 0.01997 H 0.03527 1.14298 1.75615 H 0.02826 -1.14767 1.75352 H -1.22185 -2.43753 0.02213 H -2.96248 -1.25249 -1.35743 H -2.95019 1.26847 -1.35994 H -1.71556 -1.12766 2.2061 H -1.71091 1.13687 2.20042 C 1.43377 1.13752 -0.23624 C 0.28737 0.71415 -1.08458 C 0.28586 -0.71188 -1.08773 C 1.42815 -1.14322 -0.23996 H -0.02482 1.33686 -1.92761 H -0.03555 -1.33186 -1.92873 O 2.08567 -0.00499 0.26819 O 1.88987 -2.22198 0.09747 O 1.90116 2.21341 0.10237 Add virtual bond connecting atoms C16 and C3 Dist= 4.02D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. The following ModRedundant input section has been read: B 6 17 D B 3 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3835 estimate D2E/DX2 ! ! R2 R(1,6) 1.4088 estimate D2E/DX2 ! ! R3 R(1,11) 1.0993 estimate D2E/DX2 ! ! R4 R(2,3) 1.4096 estimate D2E/DX2 ! ! R5 R(2,12) 1.0992 estimate D2E/DX2 ! ! R6 R(3,4) 1.4913 estimate D2E/DX2 ! ! R7 R(3,7) 1.1022 estimate D2E/DX2 ! ! R8 R(3,16) 2.1299 calc D2E/DXDY, step= 0.0026 ! ! R9 R(4,5) 1.5226 estimate D2E/DX2 ! ! R10 R(4,8) 1.1241 estimate D2E/DX2 ! ! R11 R(4,14) 1.1257 estimate D2E/DX2 ! ! R12 R(5,6) 1.4907 estimate D2E/DX2 ! ! R13 R(5,9) 1.1241 estimate D2E/DX2 ! ! R14 R(5,13) 1.1257 estimate D2E/DX2 ! ! R15 R(6,10) 1.102 estimate D2E/DX2 ! ! R16 R(6,17) 2.1451 calc D2E/DXDY, step= 0.0026 ! ! R17 R(15,16) 1.4877 estimate D2E/DX2 ! ! R18 R(15,21) 1.4088 estimate D2E/DX2 ! ! R19 R(15,23) 1.2209 estimate D2E/DX2 ! ! R20 R(16,17) 1.426 estimate D2E/DX2 ! ! R21 R(16,19) 1.0936 estimate D2E/DX2 ! ! R22 R(17,18) 1.4865 estimate D2E/DX2 ! ! R23 R(17,20) 1.0931 estimate D2E/DX2 ! ! R24 R(18,21) 1.4093 estimate D2E/DX2 ! ! R25 R(18,22) 1.221 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9172 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.1469 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.3831 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.8986 estimate D2E/DX2 ! ! A5 A(1,2,12) 121.1685 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.3729 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.729 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0106 estimate D2E/DX2 ! ! A9 A(2,3,16) 94.2758 estimate D2E/DX2 ! ! A10 A(4,3,7) 115.9421 estimate D2E/DX2 ! ! A11 A(4,3,16) 100.793 estimate D2E/DX2 ! ! A12 A(7,3,16) 98.1802 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.3147 estimate D2E/DX2 ! ! A14 A(3,4,8) 110.0369 estimate D2E/DX2 ! ! A15 A(3,4,14) 107.5833 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.9709 estimate D2E/DX2 ! ! A17 A(5,4,14) 109.2399 estimate D2E/DX2 ! ! A18 A(8,4,14) 106.434 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.3118 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.9843 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.2444 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.0272 estimate D2E/DX2 ! ! A23 A(6,5,13) 107.5967 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.414 estimate D2E/DX2 ! ! A25 A(1,6,5) 118.8743 estimate D2E/DX2 ! ! A26 A(1,6,10) 120.0807 estimate D2E/DX2 ! ! A27 A(1,6,17) 93.9671 estimate D2E/DX2 ! ! A28 A(5,6,10) 116.0481 estimate D2E/DX2 ! ! A29 A(5,6,17) 100.4489 estimate D2E/DX2 ! ! A30 A(10,6,17) 98.1127 estimate D2E/DX2 ! ! A31 A(16,15,21) 109.2666 estimate D2E/DX2 ! ! A32 A(16,15,23) 134.7433 estimate D2E/DX2 ! ! A33 A(21,15,23) 115.9892 estimate D2E/DX2 ! ! A34 A(3,16,15) 100.6061 estimate D2E/DX2 ! ! A35 A(3,16,17) 107.4789 estimate D2E/DX2 ! ! A36 A(3,16,19) 92.6342 estimate D2E/DX2 ! ! A37 A(15,16,17) 106.6584 estimate D2E/DX2 ! ! A38 A(15,16,19) 119.8372 estimate D2E/DX2 ! ! A39 A(17,16,19) 124.5699 estimate D2E/DX2 ! ! A40 A(6,17,16) 107.2718 estimate D2E/DX2 ! ! A41 A(6,17,18) 100.5207 estimate D2E/DX2 ! ! A42 A(6,17,20) 92.2946 estimate D2E/DX2 ! ! A43 A(16,17,18) 106.7441 estimate D2E/DX2 ! ! A44 A(16,17,20) 124.692 estimate D2E/DX2 ! ! A45 A(18,17,20) 120.0097 estimate D2E/DX2 ! ! A46 A(17,18,21) 109.257 estimate D2E/DX2 ! ! A47 A(17,18,22) 134.7965 estimate D2E/DX2 ! ! A48 A(21,18,22) 115.9453 estimate D2E/DX2 ! ! A49 A(15,21,18) 108.0595 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1076 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 171.556 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -171.3963 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.0521 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 36.5218 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -169.4603 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -67.7101 estimate D2E/DX2 ! ! D8 D(11,1,6,5) -151.9067 estimate D2E/DX2 ! ! D9 D(11,1,6,10) 2.1112 estimate D2E/DX2 ! ! D10 D(11,1,6,17) 103.8615 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -36.7837 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 170.0001 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 67.9974 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 151.697 estimate D2E/DX2 ! ! D15 D(12,2,3,7) -1.5192 estimate D2E/DX2 ! ! D16 D(12,2,3,16) -103.5219 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 35.2759 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 158.8522 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -85.587 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -170.4418 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -46.8654 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 68.6954 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -65.7381 estimate D2E/DX2 ! ! D24 D(16,3,4,8) 57.8382 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 173.399 estimate D2E/DX2 ! ! D26 D(2,3,16,15) -170.4182 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -59.0272 estimate D2E/DX2 ! ! D28 D(2,3,16,19) 68.5619 estimate D2E/DX2 ! ! D29 D(4,3,16,15) -50.0907 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 61.3003 estimate D2E/DX2 ! ! D31 D(4,3,16,19) -171.1106 estimate D2E/DX2 ! ! D32 D(7,3,16,15) 68.4199 estimate D2E/DX2 ! ! D33 D(7,3,16,17) 179.8109 estimate D2E/DX2 ! ! D34 D(7,3,16,19) -52.6 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.2623 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 123.3457 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.2032 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -123.8748 estimate D2E/DX2 ! ! D39 D(8,4,5,9) -0.2668 estimate D2E/DX2 ! ! D40 D(8,4,5,13) 116.1843 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 119.6603 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -116.7317 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.2806 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -34.8447 estimate D2E/DX2 ! ! D45 D(4,5,6,10) 170.1129 estimate D2E/DX2 ! ! D46 D(4,5,6,17) 65.6435 estimate D2E/DX2 ! ! D47 D(9,5,6,1) -158.4292 estimate D2E/DX2 ! ! D48 D(9,5,6,10) 46.5284 estimate D2E/DX2 ! ! D49 D(9,5,6,17) -57.941 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 86.0313 estimate D2E/DX2 ! ! D51 D(13,5,6,10) -69.0111 estimate D2E/DX2 ! ! D52 D(13,5,6,17) -173.4804 estimate D2E/DX2 ! ! D53 D(1,6,17,16) 59.0787 estimate D2E/DX2 ! ! D54 D(1,6,17,18) 170.4619 estimate D2E/DX2 ! ! D55 D(1,6,17,20) -68.4371 estimate D2E/DX2 ! ! D56 D(5,6,17,16) -61.2527 estimate D2E/DX2 ! ! D57 D(5,6,17,18) 50.1305 estimate D2E/DX2 ! ! D58 D(5,6,17,20) 171.2315 estimate D2E/DX2 ! ! D59 D(10,6,17,16) -179.7641 estimate D2E/DX2 ! ! D60 D(10,6,17,18) -68.3808 estimate D2E/DX2 ! ! D61 D(10,6,17,20) 52.7201 estimate D2E/DX2 ! ! D62 D(21,15,16,3) 111.1932 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -0.8307 estimate D2E/DX2 ! ! D64 D(21,15,16,19) -149.524 estimate D2E/DX2 ! ! D65 D(23,15,16,3) -68.4307 estimate D2E/DX2 ! ! D66 D(23,15,16,17) 179.5455 estimate D2E/DX2 ! ! D67 D(23,15,16,19) 30.8521 estimate D2E/DX2 ! ! D68 D(16,15,21,18) 1.2278 estimate D2E/DX2 ! ! D69 D(23,15,21,18) -179.0695 estimate D2E/DX2 ! ! D70 D(3,16,17,6) -0.0259 estimate D2E/DX2 ! ! D71 D(3,16,17,18) -107.0769 estimate D2E/DX2 ! ! D72 D(3,16,17,20) 105.4139 estimate D2E/DX2 ! ! D73 D(15,16,17,6) 107.1702 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.1192 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -147.3901 estimate D2E/DX2 ! ! D76 D(19,16,17,6) -106.0179 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 146.9312 estimate D2E/DX2 ! ! D78 D(19,16,17,20) -0.5781 estimate D2E/DX2 ! ! D79 D(6,17,18,21) -111.1626 estimate D2E/DX2 ! ! D80 D(6,17,18,22) 68.4192 estimate D2E/DX2 ! ! D81 D(16,17,18,21) 0.6286 estimate D2E/DX2 ! ! D82 D(16,17,18,22) -179.7896 estimate D2E/DX2 ! ! D83 D(20,17,18,21) 149.9618 estimate D2E/DX2 ! ! D84 D(20,17,18,22) -30.4564 estimate D2E/DX2 ! ! D85 D(17,18,21,15) -1.1521 estimate D2E/DX2 ! ! D86 D(22,18,21,15) 179.1779 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326211 -0.686231 -0.662529 2 6 0 -2.319211 0.697253 -0.664316 3 6 0 -1.348775 1.352945 0.120152 4 6 0 -0.973155 0.762510 1.437072 5 6 0 -0.978788 -0.760035 1.438446 6 6 0 -1.364637 -1.349700 0.124880 7 1 0 -1.202000 2.440705 0.019972 8 1 0 0.035271 1.142981 1.756149 9 1 0 0.028256 -1.147665 1.753519 10 1 0 -1.221853 -2.437530 0.022135 11 1 0 -2.962478 -1.252494 -1.357432 12 1 0 -2.950194 1.268471 -1.359935 13 1 0 -1.715562 -1.127661 2.206104 14 1 0 -1.710907 1.136866 2.200422 15 6 0 1.433767 1.137520 -0.236235 16 6 0 0.287371 0.714149 -1.084581 17 6 0 0.285858 -0.711883 -1.087733 18 6 0 1.428153 -1.143222 -0.239956 19 1 0 -0.024822 1.336859 -1.927613 20 1 0 -0.035553 -1.331863 -1.928732 21 8 0 2.085668 -0.004993 0.268185 22 8 0 1.889875 -2.221985 0.097470 23 8 0 1.901159 2.213414 0.102372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383503 0.000000 3 C 2.392950 1.409633 0.000000 4 C 2.887548 2.496388 1.491302 0.000000 5 C 2.497016 2.888257 2.517831 1.522556 0.000000 6 C 1.408839 2.392500 2.702696 2.517248 1.490650 7 H 3.392254 2.180833 1.102180 2.208366 3.508081 8 H 3.843516 3.406011 2.153174 1.124051 2.179615 9 H 3.404956 3.841907 3.288944 2.179847 1.124129 10 H 2.180692 3.391500 3.793865 3.507727 2.208847 11 H 1.099264 2.166960 3.402294 3.978304 3.463304 12 H 2.167162 1.099234 2.182277 3.462359 3.978971 13 H 2.965941 3.454564 3.261769 2.171480 1.125738 14 H 3.449460 2.961422 2.122582 1.125667 2.171369 15 C 4.200622 3.802884 2.813532 2.955311 3.496526 16 C 2.994997 2.640299 2.129887 2.819574 3.184657 17 C 2.646576 2.991877 2.897331 3.183330 2.825461 18 C 3.805609 4.196447 3.751248 3.494355 2.959262 19 H 3.315076 2.696152 2.438535 3.542642 4.078893 20 H 2.695779 3.306229 3.623627 4.073589 3.543242 21 O 4.560152 4.556936 3.696121 3.363295 3.366079 22 O 4.550990 5.178674 4.823846 4.347261 3.487799 23 O 5.183017 4.549513 3.361963 3.485430 4.349780 6 7 8 9 10 6 C 0.000000 7 H 3.795343 0.000000 8 H 3.291541 2.495845 0.000000 9 H 2.152541 4.170746 2.290658 0.000000 10 H 1.101961 4.878276 4.172196 2.494838 0.000000 11 H 2.181695 4.316972 4.941577 4.316654 2.517398 12 H 3.401983 2.516835 4.317260 4.939886 4.316447 13 H 2.122250 4.216178 2.902359 1.801704 2.594076 14 H 3.257421 2.591013 1.801819 2.905770 4.214311 15 C 3.761347 2.951475 2.434218 3.340158 4.460947 16 C 2.907130 2.533626 2.883956 3.404160 3.665468 17 C 2.145082 3.657806 3.404553 2.885997 2.546145 18 C 2.824078 4.453067 3.339354 2.435914 2.960820 19 H 3.636679 2.529290 3.689350 4.441442 4.413662 20 H 2.446243 4.403443 4.439394 3.687407 2.536865 21 O 3.705857 4.105096 2.781368 2.782959 4.113085 22 O 3.369492 5.595210 4.184946 2.713353 3.120093 23 O 4.833396 3.112563 2.713364 4.186992 5.602760 11 12 13 14 15 11 H 0.000000 12 H 2.520996 0.000000 13 H 3.777456 4.470168 0.000000 14 H 4.464729 3.772174 2.264539 0.000000 15 C 5.127984 4.527578 4.584140 3.978226 0.000000 16 C 3.808367 3.296198 4.269967 3.868211 1.487668 17 C 3.304041 3.803673 3.876586 4.268128 2.337313 18 C 4.531924 5.122552 3.983265 4.583443 2.280752 19 H 3.957232 2.980728 5.100988 4.463581 2.242314 20 H 2.983215 3.947201 4.467773 5.094247 3.334861 21 O 5.448180 5.443564 4.411945 4.410370 1.408812 22 O 5.157711 6.142766 4.317761 5.354430 3.406709 23 O 6.148049 5.154307 5.354357 4.313675 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426036 0.000000 18 C 2.337649 1.486478 0.000000 19 H 1.093588 2.235903 3.333185 0.000000 20 H 2.236747 1.093142 2.242763 2.668744 0.000000 21 O 2.362417 2.361678 1.409290 3.328102 3.329656 22 O 3.547696 2.501596 1.220972 4.520220 2.933442 23 O 2.502192 3.547240 3.407041 2.932335 4.521640 21 22 23 21 O 0.000000 22 O 2.232158 0.000000 23 O 2.232234 4.435416 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326211 0.686231 -0.662529 2 6 0 2.319211 -0.697253 -0.664316 3 6 0 1.348775 -1.352945 0.120152 4 6 0 0.973155 -0.762510 1.437072 5 6 0 0.978788 0.760035 1.438446 6 6 0 1.364637 1.349700 0.124880 7 1 0 1.202000 -2.440705 0.019972 8 1 0 -0.035271 -1.142981 1.756149 9 1 0 -0.028256 1.147665 1.753519 10 1 0 1.221853 2.437530 0.022135 11 1 0 2.962478 1.252494 -1.357432 12 1 0 2.950194 -1.268471 -1.359935 13 1 0 1.715562 1.127661 2.206104 14 1 0 1.710907 -1.136866 2.200422 15 6 0 -1.433767 -1.137520 -0.236235 16 6 0 -0.287371 -0.714149 -1.084581 17 6 0 -0.285858 0.711883 -1.087733 18 6 0 -1.428153 1.143222 -0.239956 19 1 0 0.024822 -1.336859 -1.927613 20 1 0 0.035553 1.331863 -1.928732 21 8 0 -2.085668 0.004993 0.268185 22 8 0 -1.889875 2.221985 0.097470 23 8 0 -1.901158 -2.213414 0.102372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241170 0.8762312 0.6721668 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.9761329894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.589091788 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.51915 -20.46500 -20.46428 -11.35109 -11.35007 Alpha occ. eigenvalues -- -11.24268 -11.24159 -11.23370 -11.23273 -11.20944 Alpha occ. eigenvalues -- -11.20902 -11.20483 -11.20438 -1.49048 -1.41289 Alpha occ. eigenvalues -- -1.35878 -1.18964 -1.10770 -1.05128 -1.05105 Alpha occ. eigenvalues -- -0.93527 -0.86927 -0.85536 -0.82213 -0.78589 Alpha occ. eigenvalues -- -0.73208 -0.69803 -0.68828 -0.68134 -0.64335 Alpha occ. eigenvalues -- -0.63275 -0.61898 -0.61409 -0.60618 -0.60535 Alpha occ. eigenvalues -- -0.58796 -0.56770 -0.55990 -0.52146 -0.51202 Alpha occ. eigenvalues -- -0.49554 -0.48799 -0.46719 -0.44677 -0.43068 Alpha occ. eigenvalues -- -0.35089 -0.33293 Alpha virt. eigenvalues -- 0.06237 0.08892 0.19559 0.20921 0.22921 Alpha virt. eigenvalues -- 0.26372 0.27022 0.27363 0.29056 0.30298 Alpha virt. eigenvalues -- 0.32478 0.33239 0.34247 0.35194 0.36990 Alpha virt. eigenvalues -- 0.37818 0.39760 0.40075 0.41668 0.44665 Alpha virt. eigenvalues -- 0.47352 0.48384 0.54076 0.56772 0.63326 Alpha virt. eigenvalues -- 0.65724 0.68470 0.71174 0.84817 0.87473 Alpha virt. eigenvalues -- 0.89324 0.91563 0.93981 0.94150 0.98112 Alpha virt. eigenvalues -- 0.98231 0.99112 0.99284 1.03081 1.03257 Alpha virt. eigenvalues -- 1.05658 1.07446 1.08083 1.09629 1.10775 Alpha virt. eigenvalues -- 1.12716 1.14764 1.19366 1.19960 1.22344 Alpha virt. eigenvalues -- 1.24816 1.24895 1.26703 1.27701 1.28721 Alpha virt. eigenvalues -- 1.29509 1.31583 1.32567 1.33663 1.35435 Alpha virt. eigenvalues -- 1.37384 1.37975 1.40146 1.50419 1.54763 Alpha virt. eigenvalues -- 1.60594 1.63416 1.72347 1.75756 1.77277 Alpha virt. eigenvalues -- 1.83388 1.89594 1.91902 1.94759 1.95396 Alpha virt. eigenvalues -- 1.97394 1.97514 2.01787 2.02745 2.09374 Alpha virt. eigenvalues -- 2.14775 2.15488 2.39975 2.46541 2.50766 Alpha virt. eigenvalues -- 2.66954 3.33711 3.58246 3.65527 3.94564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287061 0.475497 -0.102041 0.012505 -0.106638 0.376716 2 C 0.475497 5.287270 0.375883 -0.106859 0.012441 -0.102028 3 C -0.102041 0.375883 5.490977 0.245145 -0.068654 -0.048088 4 C 0.012505 -0.106859 0.245145 5.526411 0.200051 -0.068672 5 C -0.106638 0.012441 -0.068654 0.200051 5.526960 0.245317 6 C 0.376716 -0.102028 -0.048088 -0.068672 0.245317 5.483780 7 H 0.002763 -0.031520 0.393881 -0.032549 0.002496 0.000018 8 H -0.000457 0.004331 -0.047071 0.384941 -0.039197 0.003675 9 H 0.004311 -0.000450 0.003673 -0.039107 0.384696 -0.047057 10 H -0.031548 0.002745 0.000013 0.002483 -0.032480 0.393737 11 H 0.398870 -0.030610 0.002168 0.000000 0.001621 -0.032642 12 H -0.030618 0.398928 -0.032670 0.001626 -0.000001 0.002176 13 H -0.001420 0.000370 0.003811 -0.044602 0.396317 -0.052246 14 H 0.000392 -0.001470 -0.052071 0.396428 -0.044632 0.003800 15 C 0.000501 0.000227 -0.008889 -0.017071 0.002707 0.001509 16 C -0.031760 -0.045956 0.119278 -0.028244 -0.003836 -0.023548 17 C -0.044705 -0.032414 -0.024743 -0.003975 -0.027384 0.118885 18 C 0.000167 0.000502 0.001590 0.002708 -0.016982 -0.008192 19 H 0.000083 -0.006902 -0.013936 0.000366 -0.000016 0.000994 20 H -0.006683 0.000068 0.000993 -0.000014 0.000342 -0.013226 21 O -0.000021 -0.000022 -0.000154 0.000377 0.000340 -0.000150 22 O 0.000012 0.000001 -0.000001 0.000038 -0.002108 -0.000503 23 O 0.000001 0.000013 -0.000463 -0.002129 0.000038 -0.000001 7 8 9 10 11 12 1 C 0.002763 -0.000457 0.004311 -0.031548 0.398870 -0.030618 2 C -0.031520 0.004331 -0.000450 0.002745 -0.030610 0.398928 3 C 0.393881 -0.047071 0.003673 0.000013 0.002168 -0.032670 4 C -0.032549 0.384941 -0.039107 0.002483 0.000000 0.001626 5 C 0.002496 -0.039197 0.384696 -0.032480 0.001621 -0.000001 6 C 0.000018 0.003675 -0.047057 0.393737 -0.032642 0.002176 7 H 0.412694 -0.000905 -0.000047 0.000001 -0.000024 -0.001615 8 H -0.000905 0.465674 -0.005621 -0.000046 0.000001 -0.000024 9 H -0.000047 -0.005621 0.465818 -0.000915 -0.000024 0.000001 10 H 0.000001 -0.000046 -0.000915 0.411940 -0.001597 -0.000024 11 H -0.000024 0.000001 -0.000024 -0.001597 0.414134 -0.001413 12 H -0.001615 -0.000024 0.000001 -0.000024 -0.001413 0.414119 13 H -0.000023 0.001984 -0.021882 -0.001482 -0.000010 -0.000005 14 H -0.001511 -0.021780 0.001998 -0.000023 -0.000005 -0.000011 15 C 0.001117 0.003783 -0.000208 -0.000033 0.000002 -0.000022 16 C -0.016014 -0.007210 0.001115 0.000621 0.000011 0.001182 17 C 0.000663 0.001134 -0.007350 -0.015412 0.001187 0.000015 18 C -0.000035 -0.000209 0.003732 0.001095 -0.000021 0.000002 19 H 0.000214 0.000091 -0.000010 -0.000010 0.000007 0.000066 20 H -0.000011 -0.000009 0.000088 0.000219 0.000063 0.000006 21 O 0.000020 0.000190 0.000210 0.000020 0.000000 0.000000 22 O 0.000000 -0.000010 0.003103 0.001279 0.000000 0.000000 23 O 0.001313 0.003046 -0.000010 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001420 0.000392 0.000501 -0.031760 -0.044705 0.000167 2 C 0.000370 -0.001470 0.000227 -0.045956 -0.032414 0.000502 3 C 0.003811 -0.052071 -0.008889 0.119278 -0.024743 0.001590 4 C -0.044602 0.396428 -0.017071 -0.028244 -0.003975 0.002708 5 C 0.396317 -0.044632 0.002707 -0.003836 -0.027384 -0.016982 6 C -0.052246 0.003800 0.001509 -0.023548 0.118885 -0.008192 7 H -0.000023 -0.001511 0.001117 -0.016014 0.000663 -0.000035 8 H 0.001984 -0.021780 0.003783 -0.007210 0.001134 -0.000209 9 H -0.021882 0.001998 -0.000208 0.001115 -0.007350 0.003732 10 H -0.001482 -0.000023 -0.000033 0.000621 -0.015412 0.001095 11 H -0.000010 -0.000005 0.000002 0.000011 0.001187 -0.000021 12 H -0.000005 -0.000011 -0.000022 0.001182 0.000015 0.000002 13 H 0.480492 -0.006891 0.000006 -0.000069 0.001902 0.000007 14 H -0.006891 0.480261 0.000003 0.001931 -0.000069 0.000006 15 C 0.000006 0.000003 4.487765 0.090637 -0.066222 -0.087779 16 C -0.000069 0.001931 0.090637 6.002680 0.166042 -0.066443 17 C 0.001902 -0.000069 -0.066222 0.166042 5.999871 0.092109 18 C 0.000007 0.000006 -0.087779 -0.066443 0.092109 4.487438 19 H 0.000001 -0.000005 -0.024935 0.393262 -0.024094 0.002093 20 H -0.000005 0.000001 0.002108 -0.024014 0.393199 -0.024889 21 O 0.000006 0.000007 0.195737 -0.093549 -0.093491 0.195277 22 O -0.000016 0.000000 -0.000836 0.002541 -0.072483 0.555458 23 O 0.000000 -0.000016 0.555366 -0.072388 0.002537 -0.000833 19 20 21 22 23 1 C 0.000083 -0.006683 -0.000021 0.000012 0.000001 2 C -0.006902 0.000068 -0.000022 0.000001 0.000013 3 C -0.013936 0.000993 -0.000154 -0.000001 -0.000463 4 C 0.000366 -0.000014 0.000377 0.000038 -0.002129 5 C -0.000016 0.000342 0.000340 -0.002108 0.000038 6 C 0.000994 -0.013226 -0.000150 -0.000503 -0.000001 7 H 0.000214 -0.000011 0.000020 0.000000 0.001313 8 H 0.000091 -0.000009 0.000190 -0.000010 0.003046 9 H -0.000010 0.000088 0.000210 0.003103 -0.000010 10 H -0.000010 0.000219 0.000020 0.001279 0.000000 11 H 0.000007 0.000063 0.000000 0.000000 0.000000 12 H 0.000066 0.000006 0.000000 0.000000 0.000000 13 H 0.000001 -0.000005 0.000006 -0.000016 0.000000 14 H -0.000005 0.000001 0.000007 0.000000 -0.000016 15 C -0.024935 0.002108 0.195737 -0.000836 0.555366 16 C 0.393262 -0.024014 -0.093549 0.002541 -0.072388 17 C -0.024094 0.393199 -0.093491 -0.072483 0.002537 18 C 0.002093 -0.024889 0.195277 0.555458 -0.000833 19 H 0.384741 -0.000496 0.001092 -0.000002 -0.000617 20 H -0.000496 0.383983 0.001092 -0.000629 -0.000002 21 O 0.001092 0.001092 8.583659 -0.052799 -0.052787 22 O -0.000002 -0.000629 -0.052799 8.157281 -0.000002 23 O -0.000617 -0.000002 -0.052787 -0.000002 8.156566 Mulliken charges: 1 1 C -0.202987 2 C -0.200045 3 C -0.238633 4 C -0.429856 5 C -0.431400 6 C -0.234253 7 H 0.269074 8 H 0.253689 9 H 0.253936 10 H 0.269419 11 H 0.248283 12 H 0.248282 13 H 0.243753 14 H 0.243656 15 C 0.864530 16 C -0.366269 17 C -0.365203 18 C 0.863201 19 H 0.288013 20 H 0.287816 21 O -0.685053 22 O -0.590323 23 O -0.589631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045297 2 C 0.048237 3 C 0.030441 4 C 0.067490 5 C 0.066289 6 C 0.035166 15 C 0.864530 16 C -0.078257 17 C -0.077387 18 C 0.863201 21 O -0.685053 22 O -0.590323 23 O -0.589631 Electronic spatial extent (au): = 1873.6512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9471 Y= -0.0225 Z= -2.1453 Tot= 7.2708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9662 YY= -84.6950 ZZ= -70.4299 XY= 0.0534 XZ= 2.1014 YZ= 0.0392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9359 YY= -3.6646 ZZ= 10.6005 XY= 0.0534 XZ= 2.1014 YZ= 0.0392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3105 YYY= -0.2050 ZZZ= 2.0413 XYY= 34.7793 XXY= 0.1660 XXZ= -14.7676 XZZ= -0.6564 YZZ= -0.0162 YYZ= -7.2267 XYZ= -0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.3589 YYYY= -849.5297 ZZZZ= -405.2348 XXXY= -0.0622 XXXZ= -14.6821 YYYX= 0.4505 YYYZ= 0.1558 ZZZX= -5.7572 ZZZY= 0.0476 XXYY= -383.7950 XXZZ= -250.2206 YYZZ= -185.3276 XXYZ= 0.1115 YYXZ= -0.5320 ZZXY= -0.0022 N-N= 8.199761329894D+02 E-N=-3.056470712592D+03 KE= 6.036185748712D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018203633 0.009351579 -0.004136036 2 6 -0.018272837 -0.009049808 -0.003956146 3 6 0.024431520 0.012398516 -0.034560710 4 6 0.013432413 0.027803008 0.037562981 5 6 0.013504080 -0.027867650 0.037644858 6 6 0.024765529 -0.012239991 -0.034867077 7 1 -0.006559062 -0.018878112 0.002674734 8 1 -0.027102457 -0.005824083 -0.004903486 9 1 -0.027113410 0.005989187 -0.004827254 10 1 -0.006531198 0.018821822 0.002779136 11 1 0.012526358 0.010571675 0.010146313 12 1 0.012393129 -0.010715496 0.010139550 13 1 0.016964404 0.006537361 -0.017612299 14 1 0.017022577 -0.006694466 -0.017556113 15 6 0.047409314 0.040084076 0.022920043 16 6 -0.021311295 0.014741472 0.007086456 17 6 -0.021257602 -0.014844373 0.007453035 18 6 0.046805201 -0.040409343 0.022724079 19 1 0.012382025 -0.011934995 0.013709928 20 1 0.012547933 0.011793186 0.013552879 21 8 -0.041034644 0.000303340 -0.020686859 22 8 -0.033248458 0.030890153 -0.022615925 23 8 -0.033549889 -0.030827057 -0.022672087 ------------------------------------------------------------------- Cartesian Forces: Max 0.047409314 RMS 0.021656842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046296470 RMS 0.009845637 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060044 RMS(Int)= 0.00015259 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326098 -0.686333 -0.662620 2 6 0 -2.318612 0.697096 -0.664666 3 6 0 -1.347869 1.352644 0.119573 4 6 0 -0.972437 0.762344 1.436626 5 6 0 -0.978547 -0.760153 1.438341 6 6 0 -1.364745 -1.349810 0.124934 7 1 0 -1.200793 2.440344 0.019180 8 1 0 0.036107 1.142630 1.755551 9 1 0 0.028447 -1.147926 1.753398 10 1 0 -1.222193 -2.437684 0.022335 11 1 0 -2.962501 -1.252527 -1.357456 12 1 0 -2.949452 1.268410 -1.360336 13 1 0 -1.715323 -1.127553 2.206106 14 1 0 -1.710041 1.137028 2.199960 15 6 0 1.432798 1.137740 -0.235590 16 6 0 0.286419 0.714346 -1.083968 17 6 0 0.285386 -0.711781 -1.087472 18 6 0 1.427767 -1.143029 -0.239790 19 1 0 -0.025959 1.337127 -1.926878 20 1 0 -0.035874 -1.331675 -1.928592 21 8 0 2.084983 -0.004735 0.268579 22 8 0 1.889740 -2.221748 0.097432 23 8 0 1.900026 2.213658 0.103169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383451 0.000000 3 C 2.392945 1.409651 0.000000 4 C 2.887542 2.496371 1.491319 0.000000 5 C 2.497074 2.888250 2.517829 1.522510 0.000000 6 C 1.408773 2.392312 2.702512 2.517069 1.490598 7 H 3.392237 2.180843 1.102180 2.208389 3.508076 8 H 3.843523 3.405973 2.153119 1.124051 2.179616 9 H 3.405010 3.841852 3.288843 2.179736 1.124129 10 H 2.180596 3.391305 3.793657 3.507531 2.208743 11 H 1.099264 2.166929 3.402288 3.978310 3.463378 12 H 2.167117 1.099234 2.182268 3.462324 3.978961 13 H 2.966026 3.454654 3.261905 2.171565 1.125738 14 H 3.449425 2.961415 2.122656 1.125667 2.171276 15 C 4.199869 3.801493 2.811483 2.953369 3.495516 16 C 2.994108 2.638617 2.127635 2.817874 3.183760 17 C 2.645939 2.990737 2.895916 3.182174 2.824818 18 C 3.805109 4.195466 3.749891 3.493108 2.958558 19 H 3.314118 2.694267 2.436318 3.541095 4.078077 20 H 2.695232 3.305195 3.622413 4.072684 3.542811 21 O 4.559533 4.555783 3.694476 3.361631 3.365147 22 O 4.550656 5.177902 4.822747 4.346298 3.487316 23 O 5.182326 4.548234 3.360124 3.483599 4.348841 6 7 8 9 10 6 C 0.000000 7 H 3.795172 0.000000 8 H 3.291437 2.495791 0.000000 9 H 2.152588 4.170639 2.290570 0.000000 10 H 1.101961 4.878076 4.172050 2.494826 0.000000 11 H 2.181689 4.316947 4.941582 4.316726 2.517358 12 H 3.401823 2.516804 4.317191 4.939828 4.316287 13 H 2.122164 4.216311 2.902454 1.801692 2.593930 14 H 3.257196 2.591094 1.801822 2.905645 4.214096 15 C 3.760869 2.949151 2.432163 3.339543 4.460848 16 C 2.906635 2.531364 2.882525 3.403712 3.665393 17 C 2.144747 3.656405 3.403492 2.885616 2.546214 18 C 2.823810 4.451625 3.338015 2.435348 2.960934 19 H 3.636195 2.526750 3.688085 4.441045 4.413571 20 H 2.446057 4.402156 4.438499 3.687133 2.537070 21 O 3.705467 4.103284 2.779465 2.782249 4.113063 22 O 3.369378 5.593981 4.183821 2.712882 3.120320 23 O 4.832960 3.110228 2.711395 4.186444 5.602657 11 12 13 14 15 11 H 0.000000 12 H 2.520972 0.000000 13 H 3.777571 4.470260 0.000000 14 H 4.464732 3.772149 2.264596 0.000000 15 C 5.127437 4.526173 4.583024 3.976097 0.000000 16 C 3.807737 3.294575 4.268975 3.866354 1.487680 17 C 3.303644 3.802602 3.875998 4.266970 2.337303 18 C 4.531624 5.121592 3.982671 4.582235 2.280779 19 H 3.956491 2.978674 5.100016 4.461722 2.242361 20 H 2.982885 3.946174 4.467431 5.093355 3.334856 21 O 5.447758 5.442407 4.411015 4.408635 1.408823 22 O 5.157551 6.141992 4.317436 5.353543 3.406738 23 O 6.147522 5.152938 5.353203 4.311409 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426132 0.000000 18 C 2.337767 1.486463 0.000000 19 H 1.093588 2.235970 3.333281 0.000000 20 H 2.236843 1.093142 2.242740 2.668821 0.000000 21 O 2.362476 2.361639 1.409286 3.328169 3.329619 22 O 3.547815 2.501589 1.220972 4.520324 2.933426 23 O 2.502191 3.547236 3.407052 2.932374 4.521631 21 22 23 21 O 0.000000 22 O 2.232164 0.000000 23 O 2.232228 4.435422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326337 0.685889 -0.661809 2 6 0 2.318545 -0.697538 -0.663922 3 6 0 1.347362 -1.352907 0.119921 4 6 0 0.971566 -0.762585 1.436860 5 6 0 0.978013 0.759910 1.438650 6 6 0 1.364836 1.349543 0.125415 7 1 0 1.200082 -2.440570 0.019422 8 1 0 -0.037182 -1.142661 1.755389 9 1 0 -0.029013 1.147893 1.753346 10 1 0 1.222564 2.437453 0.022813 11 1 0 2.963127 1.251974 -1.356379 12 1 0 2.949519 -1.268959 -1.359382 13 1 0 1.714582 1.127112 2.206708 14 1 0 1.708800 -1.137468 2.200454 15 6 0 -1.433124 -1.137369 -0.236277 16 6 0 -0.286332 -0.714190 -1.084204 17 6 0 -0.284981 0.711937 -1.087641 18 6 0 -1.427585 1.143400 -0.240368 19 1 0 0.026225 -1.337001 -1.927026 20 1 0 0.036733 1.331800 -1.928610 21 8 0 -2.085245 0.005228 0.267701 22 8 0 -1.889445 2.222206 0.096730 23 8 0 -1.900718 -2.213199 0.102257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242574 0.8767088 0.6724165 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.0839696286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000153 0.000073 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.589188385 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018353475 0.009587156 -0.004217932 2 6 -0.018507699 -0.009210744 -0.004028072 3 6 0.024706142 0.012363124 -0.034567760 4 6 0.013358274 0.027848359 0.037646986 5 6 0.013460141 -0.027856216 0.037678279 6 6 0.025051026 -0.012312142 -0.034886384 7 1 -0.006601094 -0.018861918 0.002713273 8 1 -0.027127006 -0.005826620 -0.004880001 9 1 -0.027123476 0.005973671 -0.004837514 10 1 -0.006522566 0.018820867 0.002771689 11 1 0.012519358 0.010567595 0.010161635 12 1 0.012377315 -0.010718910 0.010146389 13 1 0.016961526 0.006553345 -0.017599374 14 1 0.017023179 -0.006697618 -0.017554818 15 6 0.047524994 0.040087396 0.022864125 16 6 -0.021418466 0.014901658 0.007168334 17 6 -0.021332591 -0.015060487 0.007548372 18 6 0.046810138 -0.040394581 0.022642214 19 1 0.012483359 -0.011952183 0.013644849 20 1 0.012570631 0.011801687 0.013534704 21 8 -0.041046965 0.000332731 -0.020677801 22 8 -0.033248517 0.030884528 -0.022599431 23 8 -0.033564228 -0.030830699 -0.022671762 ------------------------------------------------------------------- Cartesian Forces: Max 0.047524994 RMS 0.021686887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046303975 RMS 0.009848801 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060083 RMS(Int)= 0.00015266 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325612 -0.686077 -0.662879 2 6 0 -2.319097 0.697356 -0.664409 3 6 0 -1.348883 1.353056 0.120205 4 6 0 -0.972912 0.762627 1.436968 5 6 0 -0.978069 -0.759873 1.438000 6 6 0 -1.363730 -1.349404 0.124301 7 1 0 -1.202340 2.440861 0.020171 8 1 0 0.035465 1.143241 1.756028 9 1 0 0.029095 -1.147318 1.752920 10 1 0 -1.220645 -2.437174 0.021343 11 1 0 -2.961736 -1.252438 -1.357834 12 1 0 -2.950215 1.268506 -1.359961 13 1 0 -1.714696 -1.127827 2.205643 14 1 0 -1.710667 1.136759 2.200426 15 6 0 1.433380 1.137330 -0.236069 16 6 0 0.286899 0.714051 -1.084320 17 6 0 0.284904 -0.712076 -1.087120 18 6 0 1.427182 -1.143439 -0.239310 19 1 0 -0.025142 1.336673 -1.927472 20 1 0 -0.036693 -1.332126 -1.927997 21 8 0 2.084981 -0.005248 0.268580 22 8 0 1.888738 -2.222225 0.098268 23 8 0 1.901023 2.213179 0.102334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383449 0.000000 3 C 2.392757 1.409566 0.000000 4 C 2.887542 2.496449 1.491249 0.000000 5 C 2.497000 2.888251 2.517649 1.522510 0.000000 6 C 1.408855 2.392492 2.702504 2.517242 1.490666 7 H 3.392055 2.180735 1.102180 2.208261 3.507881 8 H 3.843462 3.406067 2.153220 1.124051 2.179504 9 H 3.404918 3.841914 3.288837 2.179847 1.124129 10 H 2.180700 3.391479 3.793687 3.507719 2.208868 11 H 1.099264 2.166915 3.402131 3.978294 3.463270 12 H 2.167129 1.099234 2.182271 3.462435 3.978978 13 H 2.965936 3.454531 3.261540 2.171387 1.125738 14 H 3.449552 2.961510 2.122496 1.125667 2.171453 15 C 4.199643 3.802385 2.813264 2.954606 3.495278 16 C 2.993858 2.639663 2.129552 2.818931 3.183503 17 C 2.644892 2.990987 2.896837 3.182432 2.823759 18 C 3.804215 4.195693 3.750770 3.493344 2.957317 19 H 3.314042 2.695605 2.438348 3.542210 4.077987 20 H 2.693892 3.305271 3.623144 4.072773 3.541694 21 O 4.558999 4.556317 3.695731 3.362361 3.364413 22 O 4.549708 5.177983 4.823412 4.346321 3.485963 23 O 5.182247 4.549179 3.361848 3.484946 4.348817 6 7 8 9 10 6 C 0.000000 7 H 3.795128 0.000000 8 H 3.291437 2.495832 0.000000 9 H 2.152486 4.170597 2.290570 0.000000 10 H 1.101961 4.878069 4.172088 2.494781 0.000000 11 H 2.181685 4.316808 4.941521 4.316585 2.517365 12 H 3.401974 2.516794 4.317333 4.939891 4.316420 13 H 2.122323 4.215961 2.902235 1.801706 2.594155 14 H 3.257556 2.590866 1.801808 2.905864 4.214443 15 C 3.759992 2.951588 2.433650 3.338819 4.459505 16 C 2.905716 2.533694 2.883573 3.403099 3.664068 17 C 2.142831 3.657731 3.404102 2.884562 2.543882 18 C 2.822025 4.452968 3.338736 2.433854 2.958492 19 H 3.635465 2.529494 3.689073 4.440545 4.412372 20 H 2.444024 4.403353 4.438996 3.686140 2.534325 21 O 3.704211 4.105074 2.780655 2.781053 4.111271 22 O 3.367646 5.595108 4.184394 2.711378 3.117753 23 O 4.832297 3.112789 2.712891 4.185868 5.601531 11 12 13 14 15 11 H 0.000000 12 H 2.520971 0.000000 13 H 3.777433 4.470173 0.000000 14 H 4.464824 3.772293 2.264596 0.000000 15 C 5.127025 4.527278 4.582933 3.977630 0.000000 16 C 3.807298 3.295801 4.268811 3.867623 1.487653 17 C 3.302416 3.803044 3.874731 4.267137 2.337431 18 C 4.530516 5.122006 3.981135 4.582327 2.280780 19 H 3.956206 2.980397 5.100097 4.463240 2.242291 20 H 2.981160 3.946462 4.465916 5.093276 3.334957 21 O 5.447022 5.443142 4.410208 4.409439 1.408808 22 O 5.156337 6.142239 4.315492 5.353276 3.406720 23 O 6.147277 5.154147 5.353471 4.313349 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426131 0.000000 18 C 2.337639 1.486490 0.000000 19 H 1.093588 2.235999 3.333181 0.000000 20 H 2.236815 1.093142 2.242809 2.668823 0.000000 21 O 2.362377 2.361737 1.409301 3.328065 3.329722 22 O 3.547692 2.501595 1.220972 4.520212 2.933481 23 O 2.502185 3.547359 3.407071 2.932319 4.521744 21 22 23 21 O 0.000000 22 O 2.232152 0.000000 23 O 2.232240 4.435423 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325552 0.686503 -0.662131 2 6 0 2.319335 -0.696932 -0.663594 3 6 0 1.348966 -1.352801 0.120687 4 6 0 0.972372 -0.762388 1.437278 5 6 0 0.977200 0.760114 1.438236 6 6 0 1.363231 1.349662 0.124653 7 1 0 1.202695 -2.440643 0.020652 8 1 0 -0.036044 -1.143202 1.755976 9 1 0 -0.030165 1.147358 1.752756 10 1 0 1.219950 2.437396 0.021587 11 1 0 2.961816 1.252966 -1.356874 12 1 0 2.950838 -1.267981 -1.358880 13 1 0 1.713459 1.128264 2.206138 14 1 0 1.709919 -1.136323 2.201033 15 6 0 -1.433208 -1.137691 -0.236648 16 6 0 -0.286499 -0.714208 -1.084487 17 6 0 -0.284810 0.711919 -1.087358 18 6 0 -1.427500 1.143079 -0.240001 19 1 0 0.025995 -1.336805 -1.927491 20 1 0 0.036971 1.331996 -1.928144 21 8 0 -2.085245 0.004772 0.267698 22 8 0 -1.889415 2.221782 0.097349 23 8 0 -1.900748 -2.213624 0.101633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242566 0.8767104 0.6724168 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.0839112805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000001 -0.000142 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.589189574 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018435470 0.009512607 -0.004208143 2 6 -0.018425121 -0.009281706 -0.004036494 3 6 0.024717011 0.012469619 -0.034581215 4 6 0.013387971 0.027792053 0.037596488 5 6 0.013430734 -0.027912281 0.037729227 6 6 0.025040617 -0.012207494 -0.034875715 7 1 -0.006550257 -0.018877095 0.002667234 8 1 -0.027112400 -0.005808545 -0.004913736 9 1 -0.027137921 0.005991666 -0.004803573 10 1 -0.006571509 0.018806170 0.002816441 11 1 0.012510642 0.010575122 0.010153188 12 1 0.012386407 -0.010711209 0.010154831 13 1 0.016964883 0.006540433 -0.017611044 14 1 0.017019535 -0.006710461 -0.017543299 15 6 0.047415000 0.040069835 0.022839638 16 6 -0.021386622 0.014954806 0.007181588 17 6 -0.021365574 -0.015002133 0.007534748 18 6 0.046919576 -0.040413517 0.022669228 19 1 0.012404799 -0.011943777 0.013691770 20 1 0.012647739 0.011809716 0.013488708 21 8 -0.041047012 0.000274058 -0.020678162 22 8 -0.033262895 0.030894221 -0.022615630 23 8 -0.033550134 -0.030822086 -0.022656079 ------------------------------------------------------------------- Cartesian Forces: Max 0.047415000 RMS 0.021686941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046289741 RMS 0.009848839 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05710 0.00599 0.00768 0.01027 0.01040 Eigenvalues --- 0.01278 0.01499 0.02096 0.02159 0.02271 Eigenvalues --- 0.02583 0.03231 0.03660 0.03765 0.03800 Eigenvalues --- 0.04166 0.04801 0.05129 0.05226 0.05400 Eigenvalues --- 0.06781 0.07105 0.07364 0.07754 0.08358 Eigenvalues --- 0.08611 0.08702 0.09038 0.09561 0.10438 Eigenvalues --- 0.11729 0.12675 0.13089 0.14959 0.15839 Eigenvalues --- 0.15857 0.20043 0.22326 0.24999 0.25022 Eigenvalues --- 0.27126 0.30321 0.30989 0.30996 0.31152 Eigenvalues --- 0.31160 0.31798 0.32120 0.32860 0.33443 Eigenvalues --- 0.33467 0.33764 0.33767 0.34249 0.34403 Eigenvalues --- 0.34454 0.39022 0.41025 0.42958 0.43019 Eigenvalues --- 0.47804 0.94955 0.94975 Eigenvectors required to have negative eigenvalues: R8 R16 D5 D11 D44 1 0.60660 0.56819 -0.13129 0.12845 0.12621 D17 R20 D14 D75 D77 1 -0.12453 -0.11931 0.11621 -0.11578 0.11535 RFO step: Lambda0=1.327540896D-02 Lambda=-3.73880421D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.02934002 RMS(Int)= 0.00078457 Iteration 2 RMS(Cart)= 0.00079403 RMS(Int)= 0.00018663 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00018663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61444 -0.01974 0.00000 -0.00298 -0.00307 2.61137 R2 2.66232 0.00065 0.00000 -0.02941 -0.02946 2.63286 R3 2.07731 -0.01911 0.00000 -0.03139 -0.03139 2.04592 R4 2.66382 0.00057 0.00000 -0.03007 -0.03010 2.63372 R5 2.07725 -0.01910 0.00000 -0.03138 -0.03138 2.04587 R6 2.81815 0.01343 0.00000 0.01918 0.01931 2.83746 R7 2.08282 -0.01975 0.00000 -0.03373 -0.03373 2.04908 R8 4.02490 -0.01936 0.00000 0.16270 0.16266 4.18756 R9 2.87721 0.01332 0.00000 0.03753 0.03776 2.91497 R10 2.12415 -0.02768 0.00000 -0.04643 -0.04643 2.07772 R11 2.12720 -0.02529 0.00000 -0.04548 -0.04548 2.08172 R12 2.81692 0.01344 0.00000 0.01983 0.01988 2.83681 R13 2.12430 -0.02771 0.00000 -0.04653 -0.04653 2.07777 R14 2.12734 -0.02525 0.00000 -0.04545 -0.04545 2.08188 R15 2.08240 -0.01969 0.00000 -0.03358 -0.03358 2.04882 R16 4.05362 -0.01959 0.00000 0.13650 0.13646 4.19008 R17 2.81128 -0.01118 0.00000 -0.01888 -0.01882 2.79247 R18 2.66227 -0.00518 0.00000 -0.00733 -0.00747 2.65480 R19 2.30721 -0.04630 0.00000 -0.02892 -0.02892 2.27830 R20 2.69482 -0.00244 0.00000 -0.03857 -0.03854 2.65628 R21 2.06658 -0.02090 0.00000 -0.03518 -0.03518 2.03141 R22 2.80904 -0.01131 0.00000 -0.01864 -0.01860 2.79044 R23 2.06574 -0.02080 0.00000 -0.03488 -0.03488 2.03086 R24 2.66317 -0.00496 0.00000 -0.00713 -0.00728 2.65589 R25 2.30730 -0.04612 0.00000 -0.02885 -0.02885 2.27846 A1 2.05804 0.00306 0.00000 0.01376 0.01367 2.07172 A2 2.11441 -0.00253 0.00000 -0.00912 -0.00910 2.10531 A3 2.10108 -0.00093 0.00000 -0.00665 -0.00665 2.09443 A4 2.05772 0.00302 0.00000 0.01316 0.01308 2.07080 A5 2.11479 -0.00257 0.00000 -0.00925 -0.00925 2.10554 A6 2.10090 -0.00086 0.00000 -0.00621 -0.00624 2.09466 A7 2.07221 0.00068 0.00000 0.01295 0.01253 2.08475 A8 2.09458 -0.00034 0.00000 -0.00139 -0.00163 2.09295 A9 1.64542 0.00122 0.00000 -0.00557 -0.00531 1.64011 A10 2.02357 -0.00192 0.00000 0.00540 0.00525 2.02882 A11 1.75917 0.00088 0.00000 -0.03117 -0.03124 1.72793 A12 1.71357 0.00143 0.00000 -0.00116 -0.00109 1.71247 A13 1.97771 -0.00554 0.00000 -0.00426 -0.00453 1.97319 A14 1.92051 0.00191 0.00000 0.00506 0.00512 1.92563 A15 1.87768 0.00012 0.00000 -0.01343 -0.01336 1.86432 A16 1.91935 0.00336 0.00000 0.01383 0.01378 1.93314 A17 1.90660 0.00268 0.00000 0.00408 0.00417 1.91077 A18 1.85762 -0.00242 0.00000 -0.00608 -0.00615 1.85148 A19 1.97766 -0.00559 0.00000 -0.00363 -0.00398 1.97369 A20 1.91959 0.00344 0.00000 0.01471 0.01468 1.93427 A21 1.90667 0.00264 0.00000 0.00289 0.00300 1.90968 A22 1.92034 0.00185 0.00000 0.00462 0.00469 1.92503 A23 1.87792 0.00019 0.00000 -0.01328 -0.01320 1.86471 A24 1.85727 -0.00243 0.00000 -0.00618 -0.00624 1.85103 A25 2.07475 0.00066 0.00000 0.01183 0.01147 2.08622 A26 2.09580 -0.00029 0.00000 -0.00186 -0.00205 2.09376 A27 1.64004 0.00125 0.00000 -0.00163 -0.00131 1.63873 A28 2.02542 -0.00193 0.00000 0.00453 0.00443 2.02986 A29 1.75316 0.00099 0.00000 -0.02720 -0.02737 1.72580 A30 1.71239 0.00135 0.00000 -0.00457 -0.00453 1.70786 A31 1.90706 -0.01460 0.00000 -0.03340 -0.03336 1.87370 A32 2.35171 -0.01702 0.00000 -0.03544 -0.03555 2.31616 A33 2.02439 0.03161 0.00000 0.06873 0.06858 2.09297 A34 1.75591 -0.00315 0.00000 -0.03084 -0.03069 1.72522 A35 1.87586 0.00125 0.00000 -0.00392 -0.00401 1.87185 A36 1.61677 0.00278 0.00000 -0.00470 -0.00456 1.61221 A37 1.86154 0.00540 0.00000 0.01679 0.01671 1.87825 A38 2.09155 -0.00246 0.00000 0.00102 0.00049 2.09204 A39 2.17415 -0.00388 0.00000 0.00365 0.00344 2.17759 A40 1.87225 0.00115 0.00000 -0.00080 -0.00090 1.87134 A41 1.75442 -0.00314 0.00000 -0.03100 -0.03084 1.72358 A42 1.61084 0.00281 0.00000 -0.00531 -0.00518 1.60566 A43 1.86304 0.00547 0.00000 0.01644 0.01640 1.87944 A44 2.17629 -0.00390 0.00000 0.00270 0.00253 2.17882 A45 2.09456 -0.00247 0.00000 0.00059 0.00007 2.09463 A46 1.90689 -0.01464 0.00000 -0.03332 -0.03330 1.87360 A47 2.35264 -0.01695 0.00000 -0.03547 -0.03557 2.31707 A48 2.02363 0.03158 0.00000 0.06867 0.06854 2.09216 A49 1.88599 0.01827 0.00000 0.03312 0.03305 1.91904 D1 0.00188 0.00000 0.00000 0.00008 0.00012 0.00199 D2 2.99422 -0.00314 0.00000 -0.01783 -0.01768 2.97653 D3 -2.99143 0.00311 0.00000 0.01589 0.01580 -2.97563 D4 0.00091 -0.00003 0.00000 -0.00202 -0.00200 -0.00109 D5 0.63742 0.00499 0.00000 -0.03456 -0.03477 0.60265 D6 -2.95764 0.00069 0.00000 0.00218 0.00198 -2.95566 D7 -1.18176 0.00297 0.00000 -0.00452 -0.00449 -1.18625 D8 -2.65127 0.00176 0.00000 -0.05048 -0.05058 -2.70186 D9 0.03685 -0.00254 0.00000 -0.01373 -0.01383 0.02302 D10 1.81272 -0.00026 0.00000 -0.02044 -0.02030 1.79242 D11 -0.64200 -0.00499 0.00000 0.03404 0.03427 -0.60773 D12 2.96706 -0.00076 0.00000 -0.00758 -0.00739 2.95968 D13 1.18678 -0.00310 0.00000 -0.00257 -0.00258 1.18420 D14 2.64761 -0.00172 0.00000 0.05209 0.05224 2.69985 D15 -0.02651 0.00251 0.00000 0.01047 0.01058 -0.01593 D16 -1.80680 0.00017 0.00000 0.01548 0.01539 -1.79141 D17 0.61568 0.00189 0.00000 -0.03861 -0.03855 0.57713 D18 2.77249 0.00372 0.00000 -0.01976 -0.01986 2.75263 D19 -1.49378 0.00191 0.00000 -0.03179 -0.03188 -1.52565 D20 -2.97477 -0.00179 0.00000 -0.00055 -0.00029 -2.97506 D21 -0.81796 0.00003 0.00000 0.01830 0.01839 -0.79956 D22 1.19896 -0.00177 0.00000 0.00628 0.00638 1.20534 D23 -1.14735 -0.00027 0.00000 -0.01737 -0.01713 -1.16447 D24 1.00947 0.00155 0.00000 0.00148 0.00156 1.01103 D25 3.02638 -0.00025 0.00000 -0.01054 -0.01045 3.01593 D26 -2.97436 -0.00095 0.00000 0.00794 0.00776 -2.96660 D27 -1.03022 0.00409 0.00000 0.01241 0.01239 -1.01783 D28 1.19663 0.00143 0.00000 0.01318 0.01300 1.20963 D29 -0.87425 0.00025 0.00000 0.01374 0.01357 -0.86067 D30 1.06989 0.00529 0.00000 0.01821 0.01820 1.08810 D31 -2.98644 0.00263 0.00000 0.01898 0.01881 -2.96763 D32 1.19415 -0.00111 0.00000 0.01075 0.01073 1.20488 D33 3.13829 0.00393 0.00000 0.01522 0.01536 -3.12953 D34 -0.91804 0.00127 0.00000 0.01599 0.01597 -0.90208 D35 -0.00458 0.00003 0.00000 0.00052 0.00052 -0.00406 D36 2.15279 0.00102 0.00000 0.01510 0.01503 2.16782 D37 -2.09794 0.00159 0.00000 0.01772 0.01771 -2.08023 D38 -2.16202 -0.00100 0.00000 -0.01352 -0.01345 -2.17547 D39 -0.00466 -0.00001 0.00000 0.00106 0.00106 -0.00359 D40 2.02780 0.00055 0.00000 0.00368 0.00374 2.03154 D41 2.08847 -0.00155 0.00000 -0.01644 -0.01642 2.07204 D42 -2.03735 -0.00055 0.00000 -0.00185 -0.00191 -2.03927 D43 -0.00490 0.00001 0.00000 0.00076 0.00076 -0.00413 D44 -0.60815 -0.00189 0.00000 0.03848 0.03838 -0.56977 D45 2.96903 0.00185 0.00000 0.00492 0.00468 2.97371 D46 1.14570 0.00036 0.00000 0.02380 0.02360 1.16930 D47 -2.76511 -0.00376 0.00000 0.01836 0.01844 -2.74668 D48 0.81207 -0.00001 0.00000 -0.01519 -0.01526 0.79681 D49 -1.01126 -0.00150 0.00000 0.00369 0.00365 -1.00761 D50 1.50153 -0.00195 0.00000 0.03064 0.03069 1.53222 D51 -1.20447 0.00180 0.00000 -0.00291 -0.00301 -1.20748 D52 -3.02780 0.00030 0.00000 0.01597 0.01591 -3.01190 D53 1.03112 -0.00416 0.00000 -0.01253 -0.01254 1.01857 D54 2.97512 0.00093 0.00000 -0.00739 -0.00729 2.96783 D55 -1.19445 -0.00144 0.00000 -0.01298 -0.01285 -1.20730 D56 -1.06906 -0.00535 0.00000 -0.01922 -0.01912 -1.08818 D57 0.87494 -0.00026 0.00000 -0.01409 -0.01387 0.86107 D58 2.98855 -0.00263 0.00000 -0.01967 -0.01943 2.96912 D59 -3.13748 -0.00397 0.00000 -0.01554 -0.01565 3.13006 D60 -1.19347 0.00112 0.00000 -0.01040 -0.01040 -1.20387 D61 0.92014 -0.00125 0.00000 -0.01599 -0.01596 0.90418 D62 1.94069 -0.00038 0.00000 -0.01943 -0.01978 1.92091 D63 -0.01450 -0.00223 0.00000 -0.00828 -0.00826 -0.02276 D64 -2.60969 0.00029 0.00000 -0.04359 -0.04365 -2.65334 D65 -1.19434 0.00183 0.00000 0.00339 0.00289 -1.19145 D66 3.13366 -0.00002 0.00000 0.01454 0.01441 -3.13511 D67 0.53847 0.00251 0.00000 -0.02077 -0.02097 0.51750 D68 0.02143 0.00385 0.00000 0.01479 0.01504 0.03647 D69 -3.12535 0.00193 0.00000 -0.00359 -0.00456 -3.12991 D70 -0.00045 0.00001 0.00000 0.00010 0.00011 -0.00034 D71 -1.86884 0.00079 0.00000 0.02843 0.02842 -1.84043 D72 1.83982 0.00264 0.00000 -0.00616 -0.00616 1.83366 D73 1.87047 -0.00074 0.00000 -0.02914 -0.02914 1.84133 D74 0.00208 0.00004 0.00000 -0.00082 -0.00084 0.00124 D75 -2.57244 0.00189 0.00000 -0.03541 -0.03542 -2.60786 D76 -1.85036 -0.00263 0.00000 0.00757 0.00759 -1.84277 D77 2.56443 -0.00185 0.00000 0.03589 0.03589 2.60033 D78 -0.01009 0.00000 0.00000 0.00130 0.00131 -0.00878 D79 -1.94015 0.00045 0.00000 0.01771 0.01806 -1.92209 D80 1.19414 -0.00176 0.00000 -0.00454 -0.00405 1.19009 D81 0.01097 0.00221 0.00000 0.00976 0.00973 0.02070 D82 -3.13792 0.00000 0.00000 -0.01250 -0.01238 3.13289 D83 2.61733 -0.00027 0.00000 0.04287 0.04292 2.66025 D84 -0.53156 -0.00248 0.00000 0.02061 0.02081 -0.51075 D85 -0.02011 -0.00384 0.00000 -0.01537 -0.01560 -0.03571 D86 3.12724 -0.00191 0.00000 0.00259 0.00354 3.13078 Item Value Threshold Converged? Maximum Force 0.046296 0.000450 NO RMS Force 0.009846 0.000300 NO Maximum Displacement 0.137733 0.001800 NO RMS Displacement 0.029256 0.001200 NO Predicted change in Energy=-1.075107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329190 -0.684252 -0.646986 2 6 0 -2.326123 0.697623 -0.646341 3 6 0 -1.380321 1.363349 0.131268 4 6 0 -0.958615 0.773693 1.446194 5 6 0 -0.960442 -0.768843 1.444867 6 6 0 -1.388686 -1.355789 0.131238 7 1 0 -1.245605 2.433557 0.020478 8 1 0 0.027039 1.161999 1.740418 9 1 0 0.024935 -1.161159 1.734758 10 1 0 -1.256031 -2.425759 0.017071 11 1 0 -2.942021 -1.234091 -1.350016 12 1 0 -2.935638 1.251034 -1.349412 13 1 0 -1.669608 -1.134891 2.204340 14 1 0 -1.669719 1.141227 2.203013 15 6 0 1.434333 1.145922 -0.231925 16 6 0 0.331964 0.702249 -1.110312 17 6 0 0.328095 -0.703388 -1.111113 18 6 0 1.425696 -1.155459 -0.232841 19 1 0 0.026633 1.316556 -1.937940 20 1 0 0.012482 -1.315957 -1.935792 21 8 0 2.041596 -0.006921 0.293258 22 8 0 1.816989 -2.248769 0.091649 23 8 0 1.833466 2.236485 0.091943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381878 0.000000 3 C 2.387195 1.393703 0.000000 4 C 2.895769 2.500913 1.501519 0.000000 5 C 2.501295 2.896336 2.539307 1.542538 0.000000 6 C 1.393248 2.387450 2.719151 2.539442 1.501173 7 H 3.367551 2.150729 1.084328 2.206847 3.516471 8 H 3.828858 3.383731 2.147223 1.099483 2.188748 9 H 3.382610 3.827816 3.304400 2.189587 1.099507 10 H 2.150695 3.367600 3.792865 3.516723 2.207112 11 H 1.082652 2.146161 3.373396 3.972893 3.457525 12 H 2.146279 1.082627 2.150358 3.457150 3.973575 13 H 2.961113 3.451885 3.259220 2.173244 1.101684 14 H 3.448154 2.957443 2.103619 1.101601 2.173989 15 C 4.205462 3.809690 2.846306 2.946326 3.494696 16 C 3.036247 2.698281 2.215964 2.864685 3.219217 17 C 2.697581 3.037058 2.955267 3.221368 2.863153 18 C 3.806930 4.204883 3.788232 3.496530 2.942419 19 H 3.349582 2.754409 2.502665 3.566199 4.094702 20 H 2.746543 3.344587 3.659415 4.092370 3.560164 21 O 4.521792 4.522853 3.689634 3.307550 3.304384 22 O 4.492671 5.137240 4.824081 4.321348 3.425712 23 O 5.138523 4.496147 3.330516 3.430666 4.320685 6 7 8 9 10 6 C 0.000000 7 H 3.793663 0.000000 8 H 3.306508 2.488910 0.000000 9 H 2.146505 4.180312 2.323165 0.000000 10 H 1.084190 4.859328 4.181889 2.488079 0.000000 11 H 2.149830 4.267051 4.909923 4.280651 2.476199 12 H 3.373560 2.476120 4.281639 4.908744 4.266985 13 H 2.103680 4.205099 2.893015 1.758600 2.573234 14 H 3.256734 2.571662 1.758810 2.896911 4.203911 15 C 3.789443 2.983919 2.422987 3.343181 4.478500 16 C 2.955944 2.600930 2.903620 3.414817 3.684719 17 C 2.217296 3.687473 3.420750 2.898352 2.597849 18 C 2.844896 4.481189 3.349717 2.415286 2.977882 19 H 3.664158 2.588761 3.681604 4.430325 4.412734 20 H 2.497493 4.412327 4.433395 3.673833 2.579624 21 O 3.689517 4.103173 2.742095 2.734430 4.098951 22 O 3.327963 5.595420 4.189952 2.663486 3.079017 23 O 4.825789 3.086198 2.671173 4.184926 5.593489 11 12 13 14 15 11 H 0.000000 12 H 2.485133 0.000000 13 H 3.776549 4.463701 0.000000 14 H 4.459249 3.772841 2.276118 0.000000 15 C 5.105591 4.511815 4.557625 3.945133 0.000000 16 C 3.811279 3.321981 4.285825 3.895838 1.477710 17 C 3.321503 3.811628 3.894772 4.286875 2.327377 18 C 4.509015 5.104819 3.939693 4.559577 2.301397 19 H 3.957823 3.020879 5.103461 4.478375 2.218383 20 H 3.013126 3.952809 4.472461 5.098750 3.314464 21 O 5.389131 5.390146 4.324071 4.328887 1.404861 22 O 5.075051 6.075586 4.226174 5.301609 3.431479 23 O 6.076958 5.078678 5.300936 4.234207 1.205622 16 17 18 19 20 16 C 0.000000 17 C 1.405643 0.000000 18 C 2.327506 1.476637 0.000000 19 H 1.074974 2.203338 3.312944 0.000000 20 H 2.203779 1.074684 2.218778 2.632552 0.000000 21 O 2.322880 2.322372 1.405437 3.284800 3.286266 22 O 3.515468 2.460009 1.205707 4.476175 2.870000 23 O 2.460448 3.515158 3.431770 2.869031 4.477447 21 22 23 21 O 0.000000 22 O 2.262073 0.000000 23 O 2.262016 4.485284 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311801 0.690383 -0.665053 2 6 0 2.312518 -0.691495 -0.664659 3 6 0 1.373938 -1.359945 0.119339 4 6 0 0.959722 -0.771679 1.437264 5 6 0 0.957321 0.770856 1.436229 6 6 0 1.374867 1.359206 0.119786 7 1 0 1.241386 -2.430498 0.009272 8 1 0 -0.022809 -1.162732 1.738218 9 1 0 -0.027098 1.160423 1.733002 10 1 0 1.238501 2.428829 0.006750 11 1 0 2.918252 1.242022 -1.372193 12 1 0 2.918669 -1.243111 -1.372035 13 1 0 1.670717 1.138708 2.190854 14 1 0 1.677042 -1.137401 2.189077 15 6 0 -1.443743 -1.150155 -0.224345 16 6 0 -0.348691 -0.703311 -1.110244 17 6 0 -0.348672 0.702332 -1.110796 18 6 0 -1.441406 1.151242 -0.224868 19 1 0 -0.047410 -1.316633 -1.940085 20 1 0 -0.040443 1.315909 -1.937516 21 8 0 -2.050512 0.000929 0.305250 22 8 0 -1.833435 2.243419 0.102534 23 8 0 -1.837644 -2.241863 0.102058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070669 0.8881792 0.6763352 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.2185805748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000247 -0.003599 -0.001038 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599504617 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006442847 -0.004505955 0.003803192 2 6 -0.005702057 0.004471932 0.003642946 3 6 0.009265522 0.001596395 -0.022488320 4 6 0.008978697 0.012688267 0.018088517 5 6 0.008686246 -0.012888438 0.018463210 6 6 0.009709896 -0.001390089 -0.022670002 7 1 -0.002942132 -0.007378140 0.001604523 8 1 -0.013127141 -0.003297880 -0.001569806 9 1 -0.013208832 0.003470146 -0.001424786 10 1 -0.003154195 0.007253787 0.001826305 11 1 0.006001448 0.004465576 0.002714940 12 1 0.005922841 -0.004505575 0.002763679 13 1 0.006763252 0.003982481 -0.007649640 14 1 0.006760133 -0.004080053 -0.007598886 15 6 0.020135220 0.016148538 0.012655581 16 6 -0.012183112 -0.002192459 0.000514402 17 6 -0.012781239 0.002408894 0.000563981 18 6 0.020500318 -0.016302477 0.012797840 19 1 0.003927507 -0.003781420 0.006362027 20 1 0.004411198 0.003763449 0.006041440 21 8 -0.015867234 -0.000043567 -0.006266564 22 8 -0.012796173 0.019202668 -0.011131161 23 8 -0.012857315 -0.019086082 -0.011043418 ------------------------------------------------------------------- Cartesian Forces: Max 0.022670002 RMS 0.010149874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024561075 RMS 0.004485307 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07428 0.00569 0.00763 0.01042 0.01103 Eigenvalues --- 0.01293 0.01496 0.02027 0.02161 0.02274 Eigenvalues --- 0.02565 0.03213 0.03601 0.03747 0.03778 Eigenvalues --- 0.04201 0.04734 0.05116 0.05224 0.05405 Eigenvalues --- 0.06927 0.07170 0.07454 0.07668 0.08306 Eigenvalues --- 0.08685 0.08754 0.09211 0.09836 0.10677 Eigenvalues --- 0.11693 0.12800 0.13037 0.14879 0.15789 Eigenvalues --- 0.15827 0.20122 0.22957 0.25010 0.25999 Eigenvalues --- 0.27328 0.30371 0.30748 0.30993 0.31080 Eigenvalues --- 0.31155 0.31841 0.32087 0.32743 0.33451 Eigenvalues --- 0.33503 0.33766 0.33783 0.34349 0.34433 Eigenvalues --- 0.35397 0.39195 0.40923 0.42900 0.43066 Eigenvalues --- 0.48383 0.94537 0.94966 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D14 D77 1 0.59330 0.56217 -0.15530 0.12270 0.12243 D5 D11 D75 D8 D17 1 -0.12227 0.12223 -0.12173 -0.12111 -0.11770 RFO step: Lambda0=1.737184484D-03 Lambda=-9.42790081D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02295272 RMS(Int)= 0.00075593 Iteration 2 RMS(Cart)= 0.00069400 RMS(Int)= 0.00021982 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00021982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00321 0.00000 0.00929 0.00947 2.62085 R2 2.63286 -0.00498 0.00000 -0.03333 -0.03320 2.59965 R3 2.04592 -0.00743 0.00000 -0.02067 -0.02067 2.02524 R4 2.63372 -0.00517 0.00000 -0.03473 -0.03467 2.59904 R5 2.04587 -0.00743 0.00000 -0.02079 -0.02079 2.02508 R6 2.83746 0.00817 0.00000 0.02956 0.02958 2.86704 R7 2.04908 -0.00781 0.00000 -0.02277 -0.02277 2.02632 R8 4.18756 -0.01034 0.00000 0.07864 0.07855 4.26612 R9 2.91497 0.00419 0.00000 0.02350 0.02352 2.93849 R10 2.07772 -0.01335 0.00000 -0.04462 -0.04462 2.03311 R11 2.08172 -0.01095 0.00000 -0.03582 -0.03582 2.04590 R12 2.83681 0.00831 0.00000 0.03105 0.03105 2.86786 R13 2.07777 -0.01345 0.00000 -0.04528 -0.04528 2.03249 R14 2.08188 -0.01095 0.00000 -0.03597 -0.03597 2.04591 R15 2.04882 -0.00774 0.00000 -0.02240 -0.02240 2.02642 R16 4.19008 -0.00993 0.00000 0.05093 0.05089 4.24098 R17 2.79247 -0.00183 0.00000 0.00033 0.00042 2.79288 R18 2.65480 -0.00556 0.00000 -0.01967 -0.01978 2.63502 R19 2.27830 -0.02449 0.00000 -0.02994 -0.02994 2.24836 R20 2.65628 -0.00918 0.00000 -0.05332 -0.05337 2.60291 R21 2.03141 -0.00817 0.00000 -0.02323 -0.02323 2.00817 R22 2.79044 -0.00162 0.00000 0.00248 0.00249 2.79293 R23 2.03086 -0.00808 0.00000 -0.02270 -0.02270 2.00816 R24 2.65589 -0.00573 0.00000 -0.02085 -0.02100 2.63490 R25 2.27846 -0.02456 0.00000 -0.03020 -0.03020 2.24826 A1 2.07172 0.00083 0.00000 0.00454 0.00444 2.07615 A2 2.10531 -0.00118 0.00000 -0.01079 -0.01172 2.09359 A3 2.09443 0.00000 0.00000 -0.00358 -0.00456 2.08987 A4 2.07080 0.00097 0.00000 0.00587 0.00579 2.07660 A5 2.10554 -0.00125 0.00000 -0.01132 -0.01213 2.09341 A6 2.09466 -0.00006 0.00000 -0.00388 -0.00474 2.08992 A7 2.08475 0.00089 0.00000 0.00680 0.00685 2.09160 A8 2.09295 -0.00019 0.00000 -0.00426 -0.00431 2.08864 A9 1.64011 -0.00032 0.00000 -0.00091 -0.00088 1.63924 A10 2.02882 -0.00140 0.00000 0.00024 0.00021 2.02903 A11 1.72793 0.00082 0.00000 -0.00992 -0.00989 1.71804 A12 1.71247 0.00125 0.00000 0.00404 0.00402 1.71649 A13 1.97319 -0.00270 0.00000 -0.00836 -0.00835 1.96484 A14 1.92563 0.00148 0.00000 0.01897 0.01888 1.94450 A15 1.86432 0.00041 0.00000 -0.00873 -0.00895 1.85537 A16 1.93314 0.00094 0.00000 0.01363 0.01351 1.94665 A17 1.91077 0.00093 0.00000 -0.01228 -0.01245 1.89832 A18 1.85148 -0.00099 0.00000 -0.00427 -0.00412 1.84735 A19 1.97369 -0.00288 0.00000 -0.00947 -0.00946 1.96423 A20 1.93427 0.00090 0.00000 0.01209 0.01199 1.94626 A21 1.90968 0.00106 0.00000 -0.01068 -0.01085 1.89883 A22 1.92503 0.00159 0.00000 0.02049 0.02042 1.94545 A23 1.86471 0.00046 0.00000 -0.00823 -0.00843 1.85628 A24 1.85103 -0.00104 0.00000 -0.00517 -0.00503 1.84600 A25 2.08622 0.00093 0.00000 0.00494 0.00501 2.09122 A26 2.09376 -0.00021 0.00000 -0.00575 -0.00583 2.08793 A27 1.63873 -0.00034 0.00000 0.00415 0.00425 1.64298 A28 2.02986 -0.00145 0.00000 -0.00147 -0.00148 2.02838 A29 1.72580 0.00083 0.00000 -0.00346 -0.00350 1.72229 A30 1.70786 0.00139 0.00000 0.00485 0.00482 1.71269 A31 1.87370 -0.00278 0.00000 -0.00124 -0.00176 1.87194 A32 2.31616 -0.00683 0.00000 -0.02619 -0.02600 2.29016 A33 2.09297 0.00959 0.00000 0.02694 0.02709 2.12007 A34 1.72522 -0.00141 0.00000 -0.02742 -0.02726 1.69796 A35 1.87185 0.00149 0.00000 -0.00026 -0.00037 1.87148 A36 1.61221 0.00026 0.00000 -0.01389 -0.01376 1.59845 A37 1.87825 0.00111 0.00000 0.00279 0.00245 1.88070 A38 2.09204 -0.00035 0.00000 0.00337 0.00284 2.09488 A39 2.17759 -0.00103 0.00000 0.01578 0.01565 2.19325 A40 1.87134 0.00133 0.00000 0.00417 0.00410 1.87545 A41 1.72358 -0.00135 0.00000 -0.02636 -0.02621 1.69737 A42 1.60566 0.00047 0.00000 -0.00801 -0.00802 1.59764 A43 1.87944 0.00113 0.00000 0.00171 0.00146 1.88090 A44 2.17882 -0.00104 0.00000 0.01381 0.01380 2.19261 A45 2.09463 -0.00044 0.00000 -0.00036 -0.00064 2.09400 A46 1.87360 -0.00283 0.00000 -0.00124 -0.00190 1.87170 A47 2.31707 -0.00690 0.00000 -0.02732 -0.02709 2.28998 A48 2.09216 0.00971 0.00000 0.02798 0.02815 2.12032 A49 1.91904 0.00327 0.00000 -0.00482 -0.00573 1.91331 D1 0.00199 -0.00006 0.00000 -0.00448 -0.00447 -0.00247 D2 2.97653 -0.00233 0.00000 -0.06825 -0.06797 2.90856 D3 -2.97563 0.00232 0.00000 0.06396 0.06369 -2.91194 D4 -0.00109 0.00005 0.00000 0.00020 0.00018 -0.00091 D5 0.60265 0.00274 0.00000 0.00337 0.00336 0.60601 D6 -2.95566 0.00041 0.00000 -0.00313 -0.00317 -2.95883 D7 -1.18625 0.00179 0.00000 0.00397 0.00391 -1.18234 D8 -2.70186 0.00026 0.00000 -0.06534 -0.06534 -2.76720 D9 0.02302 -0.00207 0.00000 -0.07184 -0.07187 -0.04885 D10 1.79242 -0.00069 0.00000 -0.06474 -0.06479 1.72763 D11 -0.60773 -0.00260 0.00000 0.00504 0.00505 -0.60268 D12 2.95968 -0.00043 0.00000 -0.00236 -0.00233 2.95734 D13 1.18420 -0.00166 0.00000 -0.00572 -0.00568 1.17852 D14 2.69985 -0.00022 0.00000 0.06914 0.06915 2.76900 D15 -0.01593 0.00195 0.00000 0.06174 0.06177 0.04584 D16 -1.79141 0.00072 0.00000 0.05838 0.05843 -1.73298 D17 0.57713 0.00135 0.00000 -0.00872 -0.00868 0.56845 D18 2.75263 0.00173 0.00000 0.01768 0.01773 2.77036 D19 -1.52565 0.00154 0.00000 0.01743 0.01738 -1.50827 D20 -2.97506 -0.00048 0.00000 -0.00274 -0.00269 -2.97775 D21 -0.79956 -0.00010 0.00000 0.02366 0.02372 -0.77584 D22 1.20534 -0.00029 0.00000 0.02341 0.02337 1.22871 D23 -1.16447 0.00101 0.00000 -0.00345 -0.00341 -1.16788 D24 1.01103 0.00139 0.00000 0.02296 0.02300 1.03403 D25 3.01593 0.00119 0.00000 0.02270 0.02265 3.03858 D26 -2.96660 0.00017 0.00000 0.01696 0.01704 -2.94956 D27 -1.01783 0.00125 0.00000 0.00906 0.00899 -1.00884 D28 1.20963 0.00067 0.00000 0.02024 0.02008 1.22971 D29 -0.86067 0.00116 0.00000 0.02201 0.02218 -0.83849 D30 1.08810 0.00224 0.00000 0.01410 0.01413 1.10222 D31 -2.96763 0.00166 0.00000 0.02529 0.02522 -2.94241 D32 1.20488 0.00022 0.00000 0.02084 0.02097 1.22585 D33 -3.12953 0.00130 0.00000 0.01293 0.01291 -3.11662 D34 -0.90208 0.00072 0.00000 0.02411 0.02401 -0.87807 D35 -0.00406 0.00005 0.00000 0.00338 0.00338 -0.00068 D36 2.16782 0.00069 0.00000 0.03275 0.03273 2.20055 D37 -2.08023 0.00058 0.00000 0.02709 0.02698 -2.05325 D38 -2.17547 -0.00061 0.00000 -0.02597 -0.02596 -2.20143 D39 -0.00359 0.00003 0.00000 0.00340 0.00339 -0.00021 D40 2.03154 -0.00008 0.00000 -0.00226 -0.00236 2.02918 D41 2.07204 -0.00052 0.00000 -0.02136 -0.02124 2.05080 D42 -2.03927 0.00012 0.00000 0.00801 0.00811 -2.03116 D43 -0.00413 0.00001 0.00000 0.00235 0.00236 -0.00177 D44 -0.56977 -0.00146 0.00000 0.00142 0.00132 -0.56845 D45 2.97371 0.00052 0.00000 0.00877 0.00872 2.98243 D46 1.16930 -0.00112 0.00000 0.00549 0.00549 1.17479 D47 -2.74668 -0.00173 0.00000 -0.02334 -0.02344 -2.77011 D48 0.79681 0.00025 0.00000 -0.01599 -0.01604 0.78077 D49 -1.00761 -0.00140 0.00000 -0.01927 -0.01927 -1.02687 D50 1.53222 -0.00156 0.00000 -0.02308 -0.02308 1.50914 D51 -1.20748 0.00042 0.00000 -0.01573 -0.01569 -1.22317 D52 -3.01190 -0.00123 0.00000 -0.01901 -0.01891 -3.03081 D53 1.01857 -0.00121 0.00000 -0.00459 -0.00449 1.01409 D54 2.96783 -0.00012 0.00000 -0.01194 -0.01202 2.95581 D55 -1.20730 -0.00065 0.00000 -0.01739 -0.01725 -1.22455 D56 -1.08818 -0.00222 0.00000 -0.00999 -0.00996 -1.09814 D57 0.86107 -0.00114 0.00000 -0.01734 -0.01750 0.84358 D58 2.96912 -0.00167 0.00000 -0.02279 -0.02272 2.94640 D59 3.13006 -0.00126 0.00000 -0.00885 -0.00878 3.12128 D60 -1.20387 -0.00018 0.00000 -0.01619 -0.01632 -1.22019 D61 0.90418 -0.00071 0.00000 -0.02165 -0.02154 0.88264 D62 1.92091 0.00006 0.00000 -0.04710 -0.04729 1.87362 D63 -0.02276 -0.00132 0.00000 -0.03661 -0.03676 -0.05952 D64 -2.65334 -0.00057 0.00000 -0.07915 -0.07914 -2.73247 D65 -1.19145 0.00082 0.00000 -0.02709 -0.02734 -1.21878 D66 -3.13511 -0.00056 0.00000 -0.01660 -0.01681 3.13126 D67 0.51750 0.00019 0.00000 -0.05914 -0.05919 0.45831 D68 0.03647 0.00231 0.00000 0.06610 0.06618 0.10265 D69 -3.12991 0.00137 0.00000 0.04816 0.04758 -3.08233 D70 -0.00034 -0.00003 0.00000 -0.00253 -0.00252 -0.00286 D71 -1.84043 0.00047 0.00000 0.02473 0.02470 -1.81573 D72 1.83366 0.00114 0.00000 -0.00273 -0.00274 1.83092 D73 1.84133 -0.00054 0.00000 -0.03239 -0.03234 1.80899 D74 0.00124 -0.00004 0.00000 -0.00513 -0.00512 -0.00388 D75 -2.60786 0.00063 0.00000 -0.03258 -0.03256 -2.64042 D76 -1.84277 -0.00103 0.00000 0.00792 0.00800 -1.83477 D77 2.60033 -0.00053 0.00000 0.03518 0.03522 2.63555 D78 -0.00878 0.00013 0.00000 0.00772 0.00779 -0.00099 D79 -1.92209 0.00015 0.00000 0.05062 0.05082 -1.87128 D80 1.19009 -0.00067 0.00000 0.02684 0.02712 1.21721 D81 0.02070 0.00139 0.00000 0.04505 0.04526 0.06596 D82 3.13289 0.00057 0.00000 0.02127 0.02156 -3.12874 D83 2.66025 0.00051 0.00000 0.07602 0.07603 2.73628 D84 -0.51075 -0.00031 0.00000 0.05224 0.05233 -0.45842 D85 -0.03571 -0.00233 0.00000 -0.06924 -0.06926 -0.10497 D86 3.13078 -0.00134 0.00000 -0.04807 -0.04731 3.08347 Item Value Threshold Converged? Maximum Force 0.024561 0.000450 NO RMS Force 0.004485 0.000300 NO Maximum Displacement 0.116184 0.001800 NO RMS Displacement 0.022978 0.001200 NO Predicted change in Energy=-4.332197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328177 -0.686692 -0.624548 2 6 0 -2.327433 0.700199 -0.623753 3 6 0 -1.391838 1.365632 0.133520 4 6 0 -0.939798 0.781970 1.458969 5 6 0 -0.938653 -0.773013 1.457192 6 6 0 -1.390979 -1.353620 0.130007 7 1 0 -1.267905 2.424042 0.014376 8 1 0 0.015474 1.177249 1.756818 9 1 0 0.017120 -1.167054 1.753895 10 1 0 -1.269610 -2.412293 0.010080 11 1 0 -2.898339 -1.221073 -1.357978 12 1 0 -2.896363 1.235825 -1.357106 13 1 0 -1.644563 -1.123192 2.199616 14 1 0 -1.647657 1.128883 2.201063 15 6 0 1.425855 1.131932 -0.231180 16 6 0 0.346308 0.687020 -1.137221 17 6 0 0.338630 -0.690356 -1.136917 18 6 0 1.416608 -1.147175 -0.234906 19 1 0 0.038197 1.308141 -1.942557 20 1 0 0.022676 -1.307805 -1.942030 21 8 0 1.980114 -0.010873 0.344253 22 8 0 1.781215 -2.240646 0.059770 23 8 0 1.800347 2.221313 0.066450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386892 0.000000 3 C 2.379796 1.375354 0.000000 4 C 2.902690 2.503986 1.517174 0.000000 5 C 2.504370 2.903342 2.555637 1.554984 0.000000 6 C 1.375677 2.379764 2.719254 2.555475 1.517604 7 H 3.347994 2.121660 1.072281 2.211538 3.522965 8 H 3.825948 3.374005 2.156644 1.075874 2.191724 9 H 3.374635 3.825804 3.320433 2.191203 1.075548 10 H 2.121560 3.347887 3.781917 3.522979 2.211540 11 H 1.071713 2.134552 3.344421 3.972815 3.459236 12 H 2.134373 1.071627 2.121888 3.458961 3.973453 13 H 2.938327 3.429647 3.244513 2.162151 1.082649 14 H 3.426878 2.936911 2.096718 1.082643 2.161768 15 C 4.189855 3.798378 2.850792 2.928377 3.474235 16 C 3.050047 2.722629 2.257531 2.898842 3.242499 17 C 2.715584 3.050389 2.972476 3.246652 2.892694 18 C 3.793057 4.193070 3.786464 3.484748 2.924115 19 H 3.363961 2.775796 2.521588 3.578228 4.104111 20 H 2.765511 3.360498 3.668245 4.106131 3.572795 21 O 4.467290 4.471870 3.648183 3.224451 3.215383 22 O 4.446366 5.098702 4.804055 4.300916 3.391816 23 O 5.096929 4.452947 3.305562 3.393997 4.289786 6 7 8 9 10 6 C 0.000000 7 H 3.781435 0.000000 8 H 3.321133 2.497530 0.000000 9 H 2.157443 4.192038 2.344305 0.000000 10 H 1.072335 4.836337 4.193727 2.499438 0.000000 11 H 2.122217 4.222385 4.893283 4.264572 2.437898 12 H 3.344087 2.438175 4.263654 4.892907 4.221883 13 H 2.097780 4.183302 2.871206 1.720983 2.568354 14 H 3.243143 2.569678 1.722121 2.871023 4.181299 15 C 3.773987 2.997697 2.437902 3.348193 4.459291 16 C 2.964498 2.636115 2.953851 3.450291 3.678755 17 C 2.244228 3.688618 3.459202 2.947440 2.620516 18 C 2.838719 4.474633 3.366466 2.431932 2.979314 19 H 3.663747 2.603983 3.701760 4.448684 4.400543 20 H 2.508756 4.406791 4.456122 3.698608 2.588557 21 O 3.634988 4.072746 2.695698 2.679028 4.054528 22 O 3.294626 5.573016 4.204738 2.671084 3.056054 23 O 4.792572 3.075383 2.670803 4.184304 5.558608 11 12 13 14 15 11 H 0.000000 12 H 2.456900 0.000000 13 H 3.773329 4.447723 0.000000 14 H 4.444466 3.772435 2.252078 0.000000 15 C 5.050244 4.467669 4.519051 3.919476 0.000000 16 C 3.770582 3.296126 4.286597 3.913474 1.477930 17 C 3.287627 3.771450 3.905490 4.289181 2.307196 18 C 4.459319 5.053686 3.911297 4.528147 2.279129 19 H 3.919426 2.993263 5.089269 4.477033 2.210306 20 H 2.980094 3.915735 4.468444 5.088485 3.293667 21 O 5.306739 5.313088 4.221127 4.231727 1.394393 22 O 4.994774 5.997760 4.190895 5.262702 3.403707 23 O 5.996388 5.005675 5.253905 4.199847 1.189781 16 17 18 19 20 16 C 0.000000 17 C 1.377398 0.000000 18 C 2.307377 1.477953 0.000000 19 H 1.062680 2.175617 3.293124 0.000000 20 H 2.175267 1.062675 2.209779 2.615992 0.000000 21 O 2.313254 2.313014 1.394327 3.277246 3.277299 22 O 3.473180 2.432388 1.189727 4.431852 2.823093 23 O 2.432511 3.473115 3.403643 2.824034 4.432695 21 22 23 21 O 0.000000 22 O 2.256630 0.000000 23 O 2.256578 4.462005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295747 0.704745 -0.655081 2 6 0 2.305433 -0.682109 -0.658265 3 6 0 1.384775 -1.356687 0.109155 4 6 0 0.945609 -0.780140 1.442025 5 6 0 0.932758 0.774789 1.444735 6 6 0 1.363440 1.362480 0.113474 7 1 0 1.267260 -2.415667 -0.011417 8 1 0 -0.002719 -1.183445 1.751093 9 1 0 -0.022016 1.160777 1.754934 10 1 0 1.232574 2.420536 -0.001825 11 1 0 2.852307 1.245452 -1.394300 12 1 0 2.868802 -1.211384 -1.400468 13 1 0 1.645597 1.128224 2.178951 14 1 0 1.665630 -1.123759 2.173880 15 6 0 -1.439092 -1.143255 -0.218319 16 6 0 -0.374772 -0.687690 -1.136993 17 6 0 -0.377440 0.689700 -1.132827 18 6 0 -1.447018 1.135859 -0.215610 19 1 0 -0.072486 -1.304226 -1.948039 20 1 0 -0.076613 1.311751 -1.940189 21 8 0 -1.994404 -0.006270 0.367534 22 8 0 -1.815973 2.225723 0.086912 23 8 0 -1.801494 -2.236254 0.081006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2085956 0.8992465 0.6871897 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8701278548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001110 -0.001817 -0.002105 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603125608 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245637 -0.005139920 0.002869043 2 6 0.000336143 0.005186290 0.002800600 3 6 0.003378226 -0.002167505 -0.004468573 4 6 -0.000969136 0.000306937 -0.000292307 5 6 -0.001144151 -0.000208552 -0.000338795 6 6 0.003114765 0.001732074 -0.004055201 7 1 0.000180486 0.001273640 0.000595255 8 1 0.002434296 0.001219968 -0.000121979 9 1 0.002629020 -0.001256518 -0.000155006 10 1 0.000114654 -0.001306987 0.000693092 11 1 -0.000438093 -0.000001695 -0.001159118 12 1 -0.000488860 0.000046133 -0.001184915 13 1 -0.002038444 -0.000138288 0.000543461 14 1 -0.001915218 0.000223154 0.000681846 15 6 -0.000000561 0.002236713 0.004881010 16 6 -0.001972972 -0.000720708 0.000169547 17 6 -0.002163368 0.000887803 -0.000384557 18 6 -0.000021313 -0.002088456 0.005634396 19 1 -0.000434296 0.001757966 0.000398295 20 1 -0.000091347 -0.001666857 0.000145910 21 8 -0.003593301 -0.000144498 -0.004016596 22 8 0.001437644 -0.004974378 -0.001737713 23 8 0.001400189 0.004943683 -0.001497695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005634396 RMS 0.002213732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004641860 RMS 0.001237837 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06869 0.00434 0.00570 0.00764 0.01052 Eigenvalues --- 0.01476 0.01639 0.02042 0.02174 0.02276 Eigenvalues --- 0.02585 0.03184 0.03525 0.03706 0.03761 Eigenvalues --- 0.04195 0.04721 0.05131 0.05220 0.05476 Eigenvalues --- 0.07051 0.07176 0.07484 0.07696 0.08160 Eigenvalues --- 0.08621 0.08815 0.09373 0.10027 0.10768 Eigenvalues --- 0.11616 0.12831 0.12878 0.14649 0.15617 Eigenvalues --- 0.15671 0.20141 0.23218 0.24982 0.25776 Eigenvalues --- 0.27100 0.30380 0.30993 0.31071 0.31155 Eigenvalues --- 0.31395 0.31796 0.32232 0.32865 0.33453 Eigenvalues --- 0.33538 0.33766 0.33847 0.34372 0.34436 Eigenvalues --- 0.35532 0.39275 0.40834 0.43007 0.43200 Eigenvalues --- 0.48482 0.94964 0.95084 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D5 1 0.58371 0.56268 -0.14682 0.12612 -0.12604 D75 D11 D44 D17 D84 1 -0.12413 0.12394 0.12012 -0.11853 0.11790 RFO step: Lambda0=1.753731252D-04 Lambda=-2.71637967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02730739 RMS(Int)= 0.00183824 Iteration 2 RMS(Cart)= 0.00169557 RMS(Int)= 0.00072933 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00072931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62085 0.00447 0.00000 0.01833 0.01827 2.63911 R2 2.59965 -0.00113 0.00000 -0.00611 -0.00610 2.59355 R3 2.02524 0.00103 0.00000 0.00447 0.00447 2.02972 R4 2.59904 -0.00116 0.00000 -0.00698 -0.00705 2.59199 R5 2.02508 0.00109 0.00000 0.00466 0.00466 2.02975 R6 2.86704 0.00024 0.00000 0.00369 0.00369 2.87073 R7 2.02632 0.00121 0.00000 0.00523 0.00523 2.03155 R8 4.26612 -0.00351 0.00000 0.00390 0.00390 4.27002 R9 2.93849 0.00222 0.00000 0.01360 0.01357 2.95206 R10 2.03311 0.00258 0.00000 0.01077 0.01077 2.04388 R11 2.04590 0.00179 0.00000 0.00775 0.00775 2.05365 R12 2.86786 0.00015 0.00000 0.00490 0.00488 2.87273 R13 2.03249 0.00275 0.00000 0.01144 0.01144 2.04393 R14 2.04591 0.00175 0.00000 0.00738 0.00738 2.05329 R15 2.02642 0.00123 0.00000 0.00538 0.00538 2.03180 R16 4.24098 -0.00299 0.00000 -0.02097 -0.02092 4.22006 R17 2.79288 0.00155 0.00000 0.00847 0.00842 2.80130 R18 2.63502 0.00186 0.00000 0.00594 0.00597 2.64099 R19 2.24836 0.00459 0.00000 0.00667 0.00667 2.25503 R20 2.60291 0.00352 0.00000 0.00742 0.00746 2.61036 R21 2.00817 0.00085 0.00000 0.00328 0.00328 2.01146 R22 2.79293 0.00177 0.00000 0.01100 0.01101 2.80394 R23 2.00816 0.00089 0.00000 0.00361 0.00361 2.01177 R24 2.63490 0.00161 0.00000 0.00421 0.00428 2.63918 R25 2.24826 0.00458 0.00000 0.00652 0.00652 2.25478 A1 2.07615 0.00003 0.00000 -0.00037 -0.00050 2.07565 A2 2.09359 -0.00060 0.00000 -0.01338 -0.01428 2.07931 A3 2.08987 0.00049 0.00000 -0.00030 -0.00133 2.08853 A4 2.07660 0.00002 0.00000 0.00101 0.00093 2.07752 A5 2.09341 -0.00058 0.00000 -0.01325 -0.01402 2.07939 A6 2.08992 0.00049 0.00000 -0.00037 -0.00120 2.08872 A7 2.09160 -0.00046 0.00000 -0.00599 -0.00591 2.08568 A8 2.08864 0.00027 0.00000 0.00525 0.00509 2.09374 A9 1.63924 0.00057 0.00000 0.00831 0.00843 1.64767 A10 2.02903 0.00001 0.00000 -0.00293 -0.00292 2.02611 A11 1.71804 -0.00037 0.00000 -0.00195 -0.00194 1.71610 A12 1.71649 0.00023 0.00000 0.00261 0.00252 1.71900 A13 1.96484 0.00015 0.00000 -0.00122 -0.00132 1.96352 A14 1.94450 -0.00051 0.00000 -0.00073 -0.00074 1.94376 A15 1.85537 -0.00024 0.00000 -0.01244 -0.01254 1.84283 A16 1.94665 0.00019 0.00000 0.01253 0.01257 1.95922 A17 1.89832 -0.00001 0.00000 -0.01147 -0.01158 1.88674 A18 1.84735 0.00044 0.00000 0.01250 0.01254 1.85989 A19 1.96423 0.00027 0.00000 -0.00007 -0.00018 1.96405 A20 1.94626 0.00013 0.00000 0.01113 0.01117 1.95742 A21 1.89883 -0.00004 0.00000 -0.01147 -0.01157 1.88726 A22 1.94545 -0.00056 0.00000 0.00021 0.00019 1.94564 A23 1.85628 -0.00033 0.00000 -0.01442 -0.01450 1.84178 A24 1.84600 0.00054 0.00000 0.01374 0.01379 1.85978 A25 2.09122 -0.00051 0.00000 -0.00946 -0.00944 2.08179 A26 2.08793 0.00030 0.00000 0.00458 0.00427 2.09220 A27 1.64298 0.00049 0.00000 0.01205 0.01224 1.65522 A28 2.02838 0.00003 0.00000 -0.00475 -0.00481 2.02357 A29 1.72229 -0.00044 0.00000 0.00542 0.00544 1.72773 A30 1.71269 0.00037 0.00000 0.00595 0.00583 1.71852 A31 1.87194 -0.00329 0.00000 -0.02080 -0.02224 1.84970 A32 2.29016 -0.00050 0.00000 -0.00169 -0.00509 2.28506 A33 2.12007 0.00383 0.00000 0.02834 0.02467 2.14474 A34 1.69796 -0.00096 0.00000 -0.02053 -0.02107 1.67689 A35 1.87148 0.00030 0.00000 -0.00128 -0.00130 1.87018 A36 1.59845 -0.00010 0.00000 -0.02088 -0.02086 1.57759 A37 1.88070 0.00101 0.00000 0.00742 0.00781 1.88851 A38 2.09488 -0.00097 0.00000 -0.01037 -0.01137 2.08351 A39 2.19325 0.00024 0.00000 0.02344 0.02328 2.21652 A40 1.87545 0.00016 0.00000 0.00400 0.00385 1.87930 A41 1.69737 -0.00098 0.00000 -0.02217 -0.02268 1.67469 A42 1.59764 0.00010 0.00000 -0.00967 -0.00982 1.58782 A43 1.88090 0.00100 0.00000 0.00571 0.00629 1.88719 A44 2.19261 0.00022 0.00000 0.02046 0.02045 2.21306 A45 2.09400 -0.00097 0.00000 -0.01377 -0.01447 2.07953 A46 1.87170 -0.00331 0.00000 -0.02062 -0.02225 1.84945 A47 2.28998 -0.00057 0.00000 -0.00277 -0.00650 2.28348 A48 2.12032 0.00394 0.00000 0.03003 0.02600 2.14631 A49 1.91331 0.00464 0.00000 0.02634 0.02831 1.94162 D1 -0.00247 -0.00001 0.00000 -0.00551 -0.00553 -0.00800 D2 2.90856 -0.00029 0.00000 -0.06708 -0.06672 2.84184 D3 -2.91194 0.00030 0.00000 0.06256 0.06212 -2.84982 D4 -0.00091 0.00002 0.00000 0.00099 0.00093 0.00002 D5 0.60601 0.00036 0.00000 0.01983 0.01987 0.62588 D6 -2.95883 -0.00011 0.00000 -0.00688 -0.00691 -2.96574 D7 -1.18234 0.00068 0.00000 0.00813 0.00815 -1.17420 D8 -2.76720 -0.00009 0.00000 -0.04986 -0.04990 -2.81711 D9 -0.04885 -0.00056 0.00000 -0.07657 -0.07668 -0.12554 D10 1.72763 0.00022 0.00000 -0.06156 -0.06162 1.66601 D11 -0.60268 -0.00038 0.00000 -0.00964 -0.00971 -0.61239 D12 2.95734 0.00010 0.00000 0.00093 0.00093 2.95827 D13 1.17852 -0.00056 0.00000 -0.00807 -0.00810 1.17042 D14 2.76900 0.00004 0.00000 0.05354 0.05354 2.82254 D15 0.04584 0.00052 0.00000 0.06411 0.06417 0.11002 D16 -1.73298 -0.00014 0.00000 0.05511 0.05515 -1.67783 D17 0.56845 0.00041 0.00000 0.00809 0.00814 0.57660 D18 2.77036 0.00036 0.00000 0.02333 0.02339 2.79375 D19 -1.50827 0.00049 0.00000 0.03072 0.03076 -1.47751 D20 -2.97775 0.00001 0.00000 -0.00019 -0.00019 -2.97794 D21 -0.77584 -0.00003 0.00000 0.01505 0.01505 -0.76079 D22 1.22871 0.00009 0.00000 0.02244 0.02243 1.25114 D23 -1.16788 0.00007 0.00000 0.00095 0.00085 -1.16703 D24 1.03403 0.00003 0.00000 0.01619 0.01609 1.05012 D25 3.03858 0.00015 0.00000 0.02359 0.02347 3.06205 D26 -2.94956 -0.00048 0.00000 0.00988 0.00957 -2.93999 D27 -1.00884 0.00032 0.00000 0.00970 0.00969 -0.99915 D28 1.22971 0.00063 0.00000 0.02605 0.02595 1.25566 D29 -0.83849 -0.00088 0.00000 0.00519 0.00498 -0.83351 D30 1.10222 -0.00008 0.00000 0.00501 0.00511 1.10733 D31 -2.94241 0.00022 0.00000 0.02136 0.02136 -2.92105 D32 1.22585 -0.00091 0.00000 0.00231 0.00208 1.22793 D33 -3.11662 -0.00011 0.00000 0.00213 0.00221 -3.11441 D34 -0.87807 0.00019 0.00000 0.01847 0.01846 -0.85960 D35 -0.00068 -0.00001 0.00000 0.00519 0.00520 0.00452 D36 2.20055 -0.00044 0.00000 0.01434 0.01437 2.21491 D37 -2.05325 0.00026 0.00000 0.03051 0.03050 -2.02276 D38 -2.20143 0.00041 0.00000 -0.00291 -0.00293 -2.20436 D39 -0.00021 -0.00002 0.00000 0.00624 0.00624 0.00603 D40 2.02918 0.00068 0.00000 0.02241 0.02237 2.05155 D41 2.05080 -0.00023 0.00000 -0.01836 -0.01833 2.03247 D42 -2.03116 -0.00066 0.00000 -0.00921 -0.00917 -2.04033 D43 -0.00177 0.00004 0.00000 0.00696 0.00696 0.00519 D44 -0.56845 -0.00037 0.00000 -0.01860 -0.01864 -0.58708 D45 2.98243 0.00001 0.00000 0.00497 0.00492 2.98735 D46 1.17479 -0.00019 0.00000 -0.00349 -0.00338 1.17141 D47 -2.77011 -0.00032 0.00000 -0.03363 -0.03366 -2.80377 D48 0.78077 0.00007 0.00000 -0.01006 -0.01011 0.77066 D49 -1.02687 -0.00013 0.00000 -0.01852 -0.01841 -1.04528 D50 1.50914 -0.00048 0.00000 -0.04185 -0.04186 1.46728 D51 -1.22317 -0.00010 0.00000 -0.01828 -0.01831 -1.24148 D52 -3.03081 -0.00030 0.00000 -0.02674 -0.02661 -3.05742 D53 1.01409 -0.00031 0.00000 -0.00012 -0.00009 1.01400 D54 2.95581 0.00044 0.00000 -0.00150 -0.00108 2.95473 D55 -1.22455 -0.00063 0.00000 -0.01938 -0.01923 -1.24378 D56 -1.09814 0.00018 0.00000 0.00597 0.00583 -1.09231 D57 0.84358 0.00093 0.00000 0.00459 0.00484 0.84842 D58 2.94640 -0.00015 0.00000 -0.01330 -0.01331 2.93309 D59 3.12128 0.00017 0.00000 0.00811 0.00800 3.12928 D60 -1.22019 0.00091 0.00000 0.00673 0.00701 -1.21318 D61 0.88264 -0.00016 0.00000 -0.01116 -0.01114 0.87149 D62 1.87362 0.00056 0.00000 -0.01241 -0.01225 1.86137 D63 -0.05952 0.00034 0.00000 -0.00492 -0.00454 -0.06407 D64 -2.73247 -0.00031 0.00000 -0.05104 -0.05070 -2.78318 D65 -1.21878 -0.00055 0.00000 -0.15425 -0.15370 -1.37248 D66 3.13126 -0.00076 0.00000 -0.14676 -0.14599 2.98527 D67 0.45831 -0.00142 0.00000 -0.19288 -0.19215 0.26616 D68 0.10265 -0.00032 0.00000 0.01518 0.01502 0.11766 D69 -3.08233 0.00053 0.00000 0.13943 0.14139 -2.94094 D70 -0.00286 -0.00003 0.00000 -0.00533 -0.00533 -0.00819 D71 -1.81573 0.00061 0.00000 0.01568 0.01610 -1.79963 D72 1.83092 0.00035 0.00000 -0.00431 -0.00455 1.82637 D73 1.80899 -0.00058 0.00000 -0.02595 -0.02644 1.78255 D74 -0.00388 0.00006 0.00000 -0.00495 -0.00501 -0.00890 D75 -2.64042 -0.00020 0.00000 -0.02494 -0.02566 -2.66608 D76 -1.83477 -0.00027 0.00000 0.01155 0.01189 -1.82287 D77 2.63555 0.00036 0.00000 0.03255 0.03332 2.66887 D78 -0.00099 0.00011 0.00000 0.01256 0.01268 0.01168 D79 -1.87128 -0.00050 0.00000 0.01597 0.01585 -1.85543 D80 1.21721 0.00077 0.00000 0.16490 0.16424 1.38144 D81 0.06596 -0.00045 0.00000 0.01308 0.01270 0.07866 D82 -3.12874 0.00082 0.00000 0.16201 0.16109 -2.96765 D83 2.73628 0.00016 0.00000 0.04303 0.04285 2.77913 D84 -0.45842 0.00143 0.00000 0.19196 0.19124 -0.26718 D85 -0.10497 0.00037 0.00000 -0.01813 -0.01793 -0.12291 D86 3.08347 -0.00062 0.00000 -0.14850 -0.15069 2.93278 Item Value Threshold Converged? Maximum Force 0.004642 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.164556 0.001800 NO RMS Displacement 0.027051 0.001200 NO Predicted change in Energy=-1.643113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333668 -0.693001 -0.606019 2 6 0 -2.335274 0.703556 -0.606674 3 6 0 -1.394548 1.370661 0.135860 4 6 0 -0.938958 0.788918 1.463170 5 6 0 -0.936202 -0.773244 1.461799 6 6 0 -1.383943 -1.355389 0.130785 7 1 0 -1.270973 2.432012 0.017557 8 1 0 0.014141 1.199953 1.767230 9 1 0 0.017210 -1.179669 1.771121 10 1 0 -1.263169 -2.417752 0.017603 11 1 0 -2.871302 -1.216924 -1.374199 12 1 0 -2.874108 1.225607 -1.375309 13 1 0 -1.668389 -1.113314 2.189023 14 1 0 -1.668804 1.124654 2.195029 15 6 0 1.406278 1.141652 -0.204117 16 6 0 0.345052 0.688522 -1.134675 17 6 0 0.332357 -0.692764 -1.135013 18 6 0 1.394786 -1.164433 -0.212852 19 1 0 0.031554 1.332165 -1.922345 20 1 0 0.015481 -1.327384 -1.928856 21 8 0 1.927571 -0.016821 0.378418 22 8 0 1.838570 -2.256360 -0.027309 23 8 0 1.857570 2.227767 -0.002411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396558 0.000000 3 C 2.385589 1.371623 0.000000 4 C 2.902213 2.498247 1.519124 0.000000 5 C 2.497042 2.901192 2.562132 1.562165 0.000000 6 C 1.372448 2.384980 2.726076 2.563457 1.520185 7 H 3.359149 2.123668 1.075050 2.213547 3.531511 8 H 3.837681 3.376623 2.162155 1.081574 2.211323 9 H 3.378501 3.838571 3.342353 2.210074 1.081599 10 H 2.123590 3.358823 3.792535 3.532351 2.212920 11 H 1.074079 2.136508 3.340161 3.975930 3.461842 12 H 2.136572 1.074095 2.119851 3.463014 3.974929 13 H 2.903708 3.400246 3.234285 2.162734 1.086554 14 H 3.404671 2.910506 2.091868 1.086743 2.162487 15 C 4.185054 3.788560 2.830664 2.899034 3.453884 16 C 3.060004 2.731878 2.259598 2.899579 3.243462 17 C 2.718000 3.056976 2.975742 3.249950 2.891219 18 C 3.778650 4.190206 3.785325 3.474333 2.896721 19 H 3.380576 2.779932 2.504289 3.563527 4.101430 20 H 2.769629 3.376231 3.678408 4.110417 3.565013 21 O 4.425438 4.434095 3.608382 3.169053 3.153901 22 O 4.492947 5.149538 4.861581 4.382912 3.480868 23 O 5.144094 4.502032 3.366010 3.469695 4.353750 6 7 8 9 10 6 C 0.000000 7 H 3.790777 0.000000 8 H 3.341013 2.496165 0.000000 9 H 2.164442 4.216472 2.379627 0.000000 10 H 1.075180 4.849770 4.216694 2.499409 0.000000 11 H 2.120469 4.220519 4.902617 4.270589 2.442374 12 H 3.339229 2.442444 4.268277 4.903580 4.220117 13 H 2.091854 4.176427 2.891371 1.737898 2.565311 14 H 3.239269 2.570766 1.738099 2.886563 4.177842 15 C 3.759349 2.980241 2.414053 3.349568 4.454713 16 C 2.961146 2.641767 2.965150 3.470053 3.682806 17 C 2.233160 3.696391 3.479461 2.963445 2.617214 18 C 2.806401 4.482608 3.378939 2.415387 2.947650 19 H 3.666323 2.582531 3.691984 4.466678 4.416060 20 H 2.490240 4.424540 4.477554 3.702925 2.571489 21 O 3.580393 4.044464 2.659052 2.634638 4.009424 22 O 3.349826 5.626021 4.300583 2.776863 3.106260 23 O 4.833648 3.135266 2.754317 4.259455 5.596451 11 12 13 14 15 11 H 0.000000 12 H 2.442533 0.000000 13 H 3.762219 4.430437 0.000000 14 H 4.434905 3.769650 2.237977 0.000000 15 C 5.022914 4.438518 4.501730 3.900297 0.000000 16 C 3.746069 3.272515 4.283401 3.915706 1.482385 17 C 3.255055 3.744236 3.902443 4.289153 2.320551 18 C 4.421650 5.028623 3.892898 4.519225 2.306130 19 H 3.901909 2.958628 5.076764 4.459490 2.208725 20 H 2.941660 3.895369 4.454007 5.084854 3.317406 21 O 5.247961 5.260733 4.172711 4.187715 1.397553 22 O 5.007738 6.012532 4.303190 5.354598 3.429960 23 O 6.009154 5.027718 5.328939 4.298944 1.193313 16 17 18 19 20 16 C 0.000000 17 C 1.381345 0.000000 18 C 2.320591 1.483781 0.000000 19 H 1.064416 2.193334 3.318700 0.000000 20 H 2.191625 1.064585 2.207647 2.659606 0.000000 21 O 2.300288 2.300452 1.396594 3.272332 3.270654 22 O 3.482699 2.437318 1.193179 4.442295 2.793301 23 O 2.437008 3.484044 3.430084 2.796888 4.443375 21 22 23 21 O 0.000000 22 O 2.277734 0.000000 23 O 2.277741 4.484237 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291525 0.726599 -0.655884 2 6 0 2.311720 -0.669762 -0.667843 3 6 0 1.398504 -1.355246 0.092089 4 6 0 0.967971 -0.790001 1.434802 5 6 0 0.944370 0.771945 1.446099 6 6 0 1.351460 1.370369 0.109264 7 1 0 1.286208 -2.417224 -0.031710 8 1 0 0.028195 -1.216221 1.758775 9 1 0 -0.006480 1.163041 1.781934 10 1 0 1.213797 2.431846 0.007645 11 1 0 2.803084 1.263669 -1.432743 12 1 0 2.838403 -1.178520 -1.453623 13 1 0 1.689617 1.116245 2.157904 14 1 0 1.719995 -1.121494 2.145846 15 6 0 -1.412636 -1.161492 -0.177372 16 6 0 -0.380738 -0.686874 -1.129941 17 6 0 -0.386459 0.694419 -1.119448 18 6 0 -1.432086 1.144537 -0.167784 19 1 0 -0.078152 -1.320107 -1.930215 20 1 0 -0.097677 1.339388 -1.915665 21 8 0 -1.934839 -0.014712 0.427074 22 8 0 -1.885684 2.228898 0.037367 23 8 0 -1.844324 -2.255135 0.026553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010523 0.8961326 0.6820456 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3171371375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001991 -0.003035 -0.002653 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601581975 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002501328 0.000729438 -0.003563946 2 6 0.001932769 -0.000328482 -0.002917479 3 6 0.000960962 -0.000928350 -0.000316071 4 6 -0.001549381 0.000665297 0.000977143 5 6 -0.001237154 -0.000658477 0.000893105 6 6 -0.000070221 0.000237865 0.000793388 7 1 0.000298440 -0.000896606 -0.000058740 8 1 -0.001590221 -0.001602559 0.000064530 9 1 -0.001603335 0.001625590 -0.000052796 10 1 0.000449722 0.000896966 -0.000172701 11 1 -0.001714096 0.000139181 0.001872121 12 1 -0.001639806 -0.000159235 0.001844586 13 1 0.001885972 0.000240064 -0.000042434 14 1 0.001941467 -0.000168101 -0.000041360 15 6 0.008283960 -0.004314865 -0.014702430 16 6 -0.005314071 -0.002980728 0.004631137 17 6 -0.004674435 0.003180266 0.003803582 18 6 0.008815658 0.004690730 -0.014761137 19 1 0.000658411 -0.001579069 -0.000401085 20 1 0.000675139 0.001512429 -0.000419180 21 8 0.001397484 -0.000209482 0.010627566 22 8 -0.005282549 0.004780415 0.006090791 23 8 -0.005126042 -0.004872287 0.005851408 ------------------------------------------------------------------- Cartesian Forces: Max 0.014761137 RMS 0.003978751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007566058 RMS 0.001699745 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06854 0.00518 0.00564 0.00766 0.01065 Eigenvalues --- 0.01485 0.02044 0.02189 0.02289 0.02620 Eigenvalues --- 0.03160 0.03326 0.03530 0.03720 0.03761 Eigenvalues --- 0.04172 0.04725 0.05128 0.05245 0.05524 Eigenvalues --- 0.07133 0.07148 0.07497 0.07807 0.08081 Eigenvalues --- 0.08602 0.08875 0.09422 0.10185 0.10744 Eigenvalues --- 0.11526 0.12709 0.12791 0.14368 0.15451 Eigenvalues --- 0.15485 0.20129 0.23500 0.24879 0.26022 Eigenvalues --- 0.27202 0.30409 0.30993 0.31070 0.31155 Eigenvalues --- 0.31446 0.31837 0.32411 0.32961 0.33453 Eigenvalues --- 0.33559 0.33766 0.33903 0.34418 0.34482 Eigenvalues --- 0.35587 0.39309 0.40757 0.43058 0.43553 Eigenvalues --- 0.48484 0.94965 0.95389 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D75 1 0.58452 0.56453 -0.14903 0.12833 -0.12618 D5 D11 D44 D17 R4 1 -0.12537 0.12319 0.11931 -0.11792 -0.11607 RFO step: Lambda0=7.415821141D-06 Lambda=-3.84652835D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01690720 RMS(Int)= 0.00082215 Iteration 2 RMS(Cart)= 0.00060069 RMS(Int)= 0.00046903 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00046903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63911 -0.00148 0.00000 0.00178 0.00174 2.64085 R2 2.59355 0.00010 0.00000 -0.00361 -0.00362 2.58993 R3 2.02972 -0.00055 0.00000 -0.00045 -0.00045 2.02927 R4 2.59199 -0.00013 0.00000 -0.00307 -0.00310 2.58890 R5 2.02975 -0.00057 0.00000 -0.00036 -0.00036 2.02939 R6 2.87073 -0.00002 0.00000 -0.00082 -0.00082 2.86991 R7 2.03155 -0.00084 0.00000 -0.00094 -0.00094 2.03061 R8 4.27002 -0.00052 0.00000 0.00913 0.00914 4.27916 R9 2.95206 -0.00252 0.00000 -0.00491 -0.00489 2.94718 R10 2.04388 -0.00199 0.00000 -0.00259 -0.00259 2.04129 R11 2.05365 -0.00138 0.00000 -0.00178 -0.00178 2.05187 R12 2.87273 -0.00009 0.00000 -0.00170 -0.00168 2.87105 R13 2.04393 -0.00204 0.00000 -0.00245 -0.00245 2.04147 R14 2.05329 -0.00137 0.00000 -0.00165 -0.00165 2.05164 R15 2.03180 -0.00082 0.00000 -0.00094 -0.00094 2.03085 R16 4.22006 0.00008 0.00000 0.03392 0.03392 4.25398 R17 2.80130 -0.00046 0.00000 0.00018 0.00018 2.80148 R18 2.64099 -0.00212 0.00000 -0.00364 -0.00361 2.63738 R19 2.25503 -0.00538 0.00000 -0.00340 -0.00340 2.25163 R20 2.61036 -0.00757 0.00000 -0.01426 -0.01427 2.59609 R21 2.01146 -0.00085 0.00000 -0.00083 -0.00083 2.01062 R22 2.80394 -0.00031 0.00000 -0.00083 -0.00084 2.80310 R23 2.01177 -0.00079 0.00000 -0.00086 -0.00086 2.01091 R24 2.63918 -0.00231 0.00000 -0.00310 -0.00309 2.63609 R25 2.25478 -0.00539 0.00000 -0.00330 -0.00330 2.25148 A1 2.07565 -0.00051 0.00000 0.00049 0.00046 2.07611 A2 2.07931 -0.00007 0.00000 0.00335 0.00309 2.08240 A3 2.08853 0.00082 0.00000 0.00529 0.00505 2.09358 A4 2.07752 -0.00055 0.00000 -0.00064 -0.00064 2.07689 A5 2.07939 -0.00003 0.00000 0.00333 0.00313 2.08252 A6 2.08872 0.00079 0.00000 0.00487 0.00468 2.09339 A7 2.08568 0.00057 0.00000 0.00189 0.00191 2.08759 A8 2.09374 -0.00015 0.00000 0.00149 0.00144 2.09518 A9 1.64767 -0.00048 0.00000 -0.00216 -0.00212 1.64555 A10 2.02611 -0.00050 0.00000 -0.00208 -0.00206 2.02405 A11 1.71610 0.00060 0.00000 0.00177 0.00174 1.71784 A12 1.71900 0.00009 0.00000 -0.00260 -0.00260 1.71640 A13 1.96352 -0.00026 0.00000 0.00045 0.00041 1.96394 A14 1.94376 0.00064 0.00000 -0.00050 -0.00051 1.94325 A15 1.84283 0.00063 0.00000 0.00683 0.00681 1.84964 A16 1.95922 -0.00089 0.00000 -0.00806 -0.00804 1.95117 A17 1.88674 0.00037 0.00000 0.00395 0.00392 1.89066 A18 1.85989 -0.00041 0.00000 -0.00161 -0.00160 1.85829 A19 1.96405 -0.00025 0.00000 0.00108 0.00106 1.96511 A20 1.95742 -0.00089 0.00000 -0.00734 -0.00733 1.95009 A21 1.88726 0.00034 0.00000 0.00292 0.00288 1.89014 A22 1.94564 0.00064 0.00000 -0.00125 -0.00126 1.94437 A23 1.84178 0.00062 0.00000 0.00624 0.00623 1.84801 A24 1.85978 -0.00036 0.00000 -0.00066 -0.00066 1.85913 A25 2.08179 0.00054 0.00000 0.00342 0.00342 2.08521 A26 2.09220 -0.00007 0.00000 0.00301 0.00292 2.09512 A27 1.65522 -0.00064 0.00000 -0.00691 -0.00685 1.64837 A28 2.02357 -0.00048 0.00000 -0.00093 -0.00094 2.02264 A29 1.72773 0.00053 0.00000 -0.00337 -0.00340 1.72433 A30 1.71852 0.00013 0.00000 -0.00218 -0.00218 1.71634 A31 1.84970 0.00476 0.00000 0.01165 0.00989 1.85959 A32 2.28506 0.00078 0.00000 0.00693 0.00426 2.28932 A33 2.14474 -0.00509 0.00000 -0.00835 -0.01100 2.13374 A34 1.67689 0.00057 0.00000 0.00149 0.00136 1.67825 A35 1.87018 0.00055 0.00000 0.00238 0.00239 1.87257 A36 1.57759 -0.00033 0.00000 -0.00078 -0.00074 1.57685 A37 1.88851 -0.00128 0.00000 -0.00474 -0.00452 1.88399 A38 2.08351 0.00093 0.00000 0.00629 0.00616 2.08966 A39 2.21652 0.00008 0.00000 -0.00248 -0.00254 2.21398 A40 1.87930 0.00039 0.00000 -0.00246 -0.00249 1.87681 A41 1.67469 0.00058 0.00000 0.00128 0.00118 1.67587 A42 1.58782 -0.00026 0.00000 -0.00322 -0.00318 1.58464 A43 1.88719 -0.00131 0.00000 -0.00449 -0.00427 1.88291 A44 2.21306 0.00012 0.00000 -0.00101 -0.00108 2.21199 A45 2.07953 0.00094 0.00000 0.00833 0.00820 2.08772 A46 1.84945 0.00475 0.00000 0.01179 0.01014 1.85959 A47 2.28348 0.00073 0.00000 0.00741 0.00489 2.28837 A48 2.14631 -0.00501 0.00000 -0.00893 -0.01143 2.13488 A49 1.94162 -0.00739 0.00000 -0.02250 -0.02161 1.92001 D1 -0.00800 0.00012 0.00000 0.00470 0.00470 -0.00331 D2 2.84184 0.00102 0.00000 0.03413 0.03411 2.87595 D3 -2.84982 -0.00093 0.00000 -0.02976 -0.02974 -2.87956 D4 0.00002 -0.00003 0.00000 -0.00033 -0.00033 -0.00031 D5 0.62588 0.00038 0.00000 -0.01010 -0.01011 0.61577 D6 -2.96574 0.00026 0.00000 0.00331 0.00333 -2.96241 D7 -1.17420 0.00001 0.00000 -0.00280 -0.00277 -1.17697 D8 -2.81711 0.00128 0.00000 0.02420 0.02421 -2.79290 D9 -0.12554 0.00116 0.00000 0.03761 0.03765 -0.08789 D10 1.66601 0.00091 0.00000 0.03150 0.03154 1.69755 D11 -0.61239 -0.00058 0.00000 0.00198 0.00197 -0.61042 D12 2.95827 -0.00026 0.00000 -0.00092 -0.00093 2.95734 D13 1.17042 -0.00005 0.00000 0.00313 0.00311 1.17354 D14 2.82254 -0.00134 0.00000 -0.02734 -0.02736 2.79518 D15 0.11002 -0.00103 0.00000 -0.03024 -0.03026 0.07975 D16 -1.67783 -0.00082 0.00000 -0.02619 -0.02621 -1.70405 D17 0.57660 0.00064 0.00000 -0.00248 -0.00248 0.57412 D18 2.79375 -0.00025 0.00000 -0.01338 -0.01337 2.78038 D19 -1.47751 -0.00006 0.00000 -0.01167 -0.01166 -1.48917 D20 -2.97794 0.00041 0.00000 0.00112 0.00110 -2.97684 D21 -0.76079 -0.00048 0.00000 -0.00978 -0.00979 -0.77058 D22 1.25114 -0.00029 0.00000 -0.00807 -0.00808 1.24306 D23 -1.16703 0.00070 0.00000 -0.00146 -0.00150 -1.16853 D24 1.05012 -0.00019 0.00000 -0.01237 -0.01239 1.03773 D25 3.06205 0.00000 0.00000 -0.01066 -0.01068 3.05137 D26 -2.93999 0.00033 0.00000 -0.00010 -0.00027 -2.94026 D27 -0.99915 -0.00070 0.00000 -0.00407 -0.00405 -1.00320 D28 1.25566 -0.00060 0.00000 -0.00644 -0.00648 1.24918 D29 -0.83351 0.00092 0.00000 0.00168 0.00153 -0.83198 D30 1.10733 -0.00010 0.00000 -0.00229 -0.00225 1.10508 D31 -2.92105 -0.00001 0.00000 -0.00466 -0.00468 -2.92573 D32 1.22793 0.00057 0.00000 -0.00068 -0.00082 1.22711 D33 -3.11441 -0.00045 0.00000 -0.00466 -0.00460 -3.11901 D34 -0.85960 -0.00036 0.00000 -0.00702 -0.00703 -0.86663 D35 0.00452 -0.00003 0.00000 -0.00222 -0.00221 0.00231 D36 2.21491 -0.00010 0.00000 -0.00905 -0.00903 2.20588 D37 -2.02276 -0.00085 0.00000 -0.01228 -0.01227 -2.03503 D38 -2.20436 0.00004 0.00000 0.00469 0.00467 -2.19969 D39 0.00603 -0.00003 0.00000 -0.00215 -0.00215 0.00388 D40 2.05155 -0.00078 0.00000 -0.00537 -0.00538 2.04616 D41 2.03247 0.00083 0.00000 0.00884 0.00883 2.04130 D42 -2.04033 0.00076 0.00000 0.00200 0.00201 -2.03832 D43 0.00519 0.00001 0.00000 -0.00122 -0.00122 0.00396 D44 -0.58708 -0.00049 0.00000 0.00820 0.00821 -0.57887 D45 2.98735 -0.00047 0.00000 -0.00563 -0.00560 2.98175 D46 1.17141 -0.00078 0.00000 -0.00104 -0.00100 1.17041 D47 -2.80377 0.00040 0.00000 0.01827 0.01826 -2.78551 D48 0.77066 0.00042 0.00000 0.00443 0.00445 0.77511 D49 -1.04528 0.00011 0.00000 0.00902 0.00904 -1.03624 D50 1.46728 0.00016 0.00000 0.01613 0.01613 1.48340 D51 -1.24148 0.00018 0.00000 0.00230 0.00231 -1.23916 D52 -3.05742 -0.00012 0.00000 0.00689 0.00691 -3.05050 D53 1.01400 0.00065 0.00000 -0.00010 -0.00010 1.01391 D54 2.95473 -0.00044 0.00000 -0.00501 -0.00483 2.94990 D55 -1.24378 0.00052 0.00000 0.00307 0.00312 -1.24067 D56 -1.09231 0.00014 0.00000 -0.00135 -0.00140 -1.09371 D57 0.84842 -0.00095 0.00000 -0.00627 -0.00613 0.84228 D58 2.93309 0.00001 0.00000 0.00181 0.00181 2.93490 D59 3.12928 0.00046 0.00000 0.00103 0.00099 3.13027 D60 -1.21318 -0.00063 0.00000 -0.00389 -0.00375 -1.21692 D61 0.87149 0.00034 0.00000 0.00420 0.00420 0.87569 D62 1.86137 -0.00171 0.00000 -0.03807 -0.03819 1.82317 D63 -0.06407 -0.00222 0.00000 -0.04011 -0.04023 -0.10429 D64 -2.78318 -0.00163 0.00000 -0.03721 -0.03737 -2.82055 D65 -1.37248 0.00362 0.00000 0.08923 0.08937 -1.28311 D66 2.98527 0.00311 0.00000 0.08719 0.08734 3.07261 D67 0.26616 0.00370 0.00000 0.09009 0.09019 0.35635 D68 0.11766 0.00315 0.00000 0.06130 0.06086 0.17852 D69 -2.94094 -0.00198 0.00000 -0.05409 -0.05355 -2.99450 D70 -0.00819 -0.00002 0.00000 0.00229 0.00229 -0.00589 D71 -1.79963 -0.00031 0.00000 0.00365 0.00368 -1.79595 D72 1.82637 0.00003 0.00000 -0.00474 -0.00473 1.82164 D73 1.78255 0.00035 0.00000 0.00308 0.00302 1.78556 D74 -0.00890 0.00006 0.00000 0.00443 0.00440 -0.00449 D75 -2.66608 0.00040 0.00000 -0.00395 -0.00401 -2.67009 D76 -1.82287 -0.00008 0.00000 0.00256 0.00255 -1.82032 D77 2.66887 -0.00037 0.00000 0.00392 0.00394 2.67281 D78 0.01168 -0.00003 0.00000 -0.00447 -0.00447 0.00721 D79 -1.85543 0.00186 0.00000 0.03624 0.03635 -1.81908 D80 1.38144 -0.00364 0.00000 -0.08719 -0.08736 1.29409 D81 0.07866 0.00220 0.00000 0.03302 0.03311 0.11178 D82 -2.96765 -0.00330 0.00000 -0.09041 -0.09059 -3.05824 D83 2.77913 0.00168 0.00000 0.03800 0.03814 2.81727 D84 -0.26718 -0.00381 0.00000 -0.08544 -0.08556 -0.35275 D85 -0.12291 -0.00312 0.00000 -0.05873 -0.05829 -0.18120 D86 2.93278 0.00216 0.00000 0.05355 0.05295 2.98573 Item Value Threshold Converged? Maximum Force 0.007566 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.094897 0.001800 NO RMS Displacement 0.016974 0.001200 NO Predicted change in Energy=-2.083491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329974 -0.693256 -0.611339 2 6 0 -2.329577 0.704224 -0.611555 3 6 0 -1.389162 1.368190 0.131161 4 6 0 -0.931987 0.785727 1.457115 5 6 0 -0.932357 -0.773852 1.456461 6 6 0 -1.386702 -1.356859 0.129083 7 1 0 -1.261808 2.428736 0.014187 8 1 0 0.026562 1.186424 1.752864 9 1 0 0.025347 -1.174204 1.755749 10 1 0 -1.262900 -2.418366 0.015868 11 1 0 -2.889399 -1.218936 -1.362231 12 1 0 -2.888468 1.230137 -1.362773 13 1 0 -1.653336 -1.114830 2.193095 14 1 0 -1.649833 1.127001 2.196841 15 6 0 1.415622 1.134183 -0.220792 16 6 0 0.349849 0.685345 -1.148378 17 6 0 0.340972 -0.688418 -1.149913 18 6 0 1.405994 -1.151831 -0.227277 19 1 0 0.030904 1.326411 -1.935368 20 1 0 0.018962 -1.321973 -1.941926 21 8 0 1.910575 -0.013118 0.400928 22 8 0 1.804063 -2.246571 0.022908 23 8 0 1.817884 2.224249 0.043109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397480 0.000000 3 C 2.384532 1.369985 0.000000 4 C 2.901769 2.497859 1.518693 0.000000 5 C 2.497124 2.900624 2.559967 1.559579 0.000000 6 C 1.370531 2.384453 2.725050 2.561466 1.519295 7 H 3.358437 2.122646 1.074551 2.211402 3.527783 8 H 3.830916 3.372594 2.160379 1.080204 2.202285 9 H 3.373716 3.831225 3.332250 2.201590 1.080302 10 H 2.123214 3.358872 3.790414 3.528868 2.211107 11 H 1.073841 2.139032 3.342776 3.974777 3.460223 12 H 2.139161 1.073905 2.121041 3.460793 3.973716 13 H 2.915547 3.410619 3.238325 2.161973 1.085683 14 H 3.414939 2.920254 2.095986 1.085802 2.162447 15 C 4.185876 3.789998 2.836450 2.906555 3.459303 16 C 3.061112 2.732739 2.264433 2.905474 3.249384 17 C 2.724709 3.059594 2.977272 3.254247 2.902042 18 C 3.783550 4.188926 3.780460 3.472386 2.906153 19 H 3.377256 2.776953 2.507763 3.567694 4.104081 20 H 2.771868 3.375055 3.676613 4.110984 3.571342 21 O 4.412429 4.417985 3.587346 3.135896 3.126519 22 O 4.461538 5.118272 4.824407 4.328712 3.422275 23 O 5.113205 4.465478 3.320502 3.410359 4.306971 6 7 8 9 10 6 C 0.000000 7 H 3.789396 0.000000 8 H 3.332006 2.495242 0.000000 9 H 2.161779 4.203686 2.360629 0.000000 10 H 1.074682 4.847102 4.204090 2.496940 0.000000 11 H 2.121589 4.224818 4.898204 4.268437 2.446076 12 H 3.342676 2.445134 4.266908 4.898607 4.225481 13 H 2.095189 4.178252 2.882990 1.735735 2.567482 14 H 3.242595 2.570808 1.735208 2.880336 4.180429 15 C 3.765730 2.983239 2.414029 3.341890 4.455456 16 C 2.969531 2.643560 2.961892 3.463694 3.686387 17 C 2.251111 3.693329 3.469870 2.962849 2.631381 18 C 2.822796 4.471681 3.360242 2.416418 2.964156 19 H 3.670354 2.585922 3.690890 4.458413 4.416401 20 H 2.503236 4.419793 4.465825 3.700633 2.584222 21 O 3.570934 4.021968 2.610773 2.595716 4.000554 22 O 3.314188 5.590897 4.235293 2.704910 3.071779 23 O 4.806360 3.086608 2.684992 4.206638 5.571880 11 12 13 14 15 11 H 0.000000 12 H 2.449073 0.000000 13 H 3.765506 4.434932 0.000000 14 H 4.439251 3.770373 2.241837 0.000000 15 C 5.037188 4.454046 4.505931 3.904102 0.000000 16 C 3.763609 3.290815 4.291716 3.922280 1.482479 17 C 3.280523 3.762372 3.915966 4.296488 2.310847 18 C 4.443313 5.040389 3.901163 4.517466 2.286043 19 H 3.916050 2.976553 5.083358 4.465400 2.212277 20 H 2.967361 3.911756 4.465187 5.090359 3.308424 21 O 5.253806 5.261856 4.138489 4.147490 1.395640 22 O 5.000323 6.002287 4.236055 5.294938 3.411711 23 O 5.999085 5.011438 5.274586 4.227005 1.191513 16 17 18 19 20 16 C 0.000000 17 C 1.373792 0.000000 18 C 2.310646 1.483334 0.000000 19 H 1.063976 2.184632 3.309098 0.000000 20 H 2.183697 1.064128 2.211974 2.648419 0.000000 21 O 2.307393 2.307550 1.394959 3.284171 3.283332 22 O 3.476029 2.438029 1.191431 4.443550 2.811057 23 O 2.437826 3.476809 3.411844 2.813144 4.444342 21 22 23 21 O 0.000000 22 O 2.267721 0.000000 23 O 2.267695 4.470887 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292830 0.718672 -0.643411 2 6 0 2.306491 -0.678714 -0.652131 3 6 0 1.383653 -1.356592 0.100005 4 6 0 0.939880 -0.786691 1.435934 5 6 0 0.924549 0.772788 1.444772 6 6 0 1.353745 1.368255 0.114558 7 1 0 1.265296 -2.417662 -0.021577 8 1 0 -0.010207 -1.198845 1.743022 9 1 0 -0.032703 1.161614 1.760265 10 1 0 1.217643 2.429105 0.009605 11 1 0 2.836010 1.254456 -1.399073 12 1 0 2.859713 -1.194453 -1.414515 13 1 0 1.652648 1.116681 2.173000 14 1 0 1.671755 -1.125053 2.163145 15 6 0 -1.428145 -1.148974 -0.210052 16 6 0 -0.380480 -0.683838 -1.150154 17 6 0 -0.385448 0.689929 -1.143450 18 6 0 -1.441613 1.137018 -0.202754 19 1 0 -0.066525 -1.316945 -1.945548 20 1 0 -0.081327 1.331416 -1.936150 21 8 0 -1.925565 -0.010471 0.425712 22 8 0 -1.847013 2.226156 0.059804 23 8 0 -1.815556 -2.244616 0.052975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029933 0.9031532 0.6887614 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9031651953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000792 0.002468 0.001360 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603329662 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795905 0.000055453 -0.001749442 2 6 0.000557864 0.000024358 -0.001571141 3 6 0.000238132 0.000326724 0.000499920 4 6 0.000005028 0.000242745 0.000511578 5 6 0.000070013 -0.000296675 0.000620415 6 6 -0.000249354 -0.000448382 0.000846681 7 1 0.000099587 -0.000462487 -0.000136618 8 1 -0.001202907 -0.000620769 0.000188191 9 1 -0.001289024 0.000644040 0.000155953 10 1 0.000151551 0.000535446 -0.000248555 11 1 -0.000446070 0.000224406 0.000834548 12 1 -0.000393937 -0.000279716 0.000833095 13 1 0.000884073 -0.000184733 -0.000308933 14 1 0.000813295 0.000136405 -0.000403828 15 6 -0.002950793 0.001220652 0.001650325 16 6 0.000406714 0.001295971 0.000233637 17 6 0.000709134 -0.001128807 0.000030761 18 6 -0.002198762 -0.001151295 0.000975958 19 1 0.000415385 -0.000751536 0.000006502 20 1 0.000339182 0.000687608 0.000119749 21 8 0.003602792 -0.000033030 -0.002500292 22 8 -0.000349950 0.000753558 -0.000119238 23 8 -0.000007858 -0.000789935 -0.000469265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602792 RMS 0.000953340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473180 RMS 0.000410553 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06838 0.00538 0.00764 0.00997 0.01070 Eigenvalues --- 0.01471 0.02028 0.02181 0.02280 0.02605 Eigenvalues --- 0.03152 0.03502 0.03698 0.03766 0.04065 Eigenvalues --- 0.04727 0.05044 0.05150 0.05251 0.05514 Eigenvalues --- 0.07151 0.07208 0.07509 0.07794 0.08114 Eigenvalues --- 0.08608 0.08834 0.09492 0.10184 0.10772 Eigenvalues --- 0.11570 0.12713 0.12947 0.14498 0.15520 Eigenvalues --- 0.15579 0.20129 0.23452 0.25006 0.26097 Eigenvalues --- 0.27229 0.30405 0.30993 0.31071 0.31155 Eigenvalues --- 0.31554 0.31772 0.32421 0.32984 0.33453 Eigenvalues --- 0.33560 0.33766 0.33908 0.34418 0.34481 Eigenvalues --- 0.35793 0.39313 0.40754 0.42949 0.43587 Eigenvalues --- 0.48518 0.94965 0.95437 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D5 1 0.58384 0.56495 -0.14858 0.12675 -0.12569 D75 D11 D44 D17 R4 1 -0.12529 0.12308 0.11963 -0.11786 -0.11557 RFO step: Lambda0=1.308021324D-06 Lambda=-5.85586719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01131990 RMS(Int)= 0.00030674 Iteration 2 RMS(Cart)= 0.00033819 RMS(Int)= 0.00010950 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 -0.00051 0.00000 -0.00379 -0.00371 2.63715 R2 2.58993 0.00014 0.00000 0.00126 0.00131 2.59123 R3 2.02927 -0.00046 0.00000 -0.00160 -0.00160 2.02767 R4 2.58890 0.00016 0.00000 0.00208 0.00212 2.59101 R5 2.02939 -0.00051 0.00000 -0.00160 -0.00160 2.02778 R6 2.86991 0.00024 0.00000 -0.00047 -0.00050 2.86942 R7 2.03061 -0.00043 0.00000 -0.00149 -0.00149 2.02912 R8 4.27916 -0.00011 0.00000 -0.00656 -0.00657 4.27259 R9 2.94718 -0.00010 0.00000 -0.00175 -0.00181 2.94537 R10 2.04129 -0.00125 0.00000 -0.00322 -0.00322 2.03807 R11 2.05187 -0.00077 0.00000 -0.00230 -0.00230 2.04957 R12 2.87105 0.00028 0.00000 -0.00161 -0.00163 2.86942 R13 2.04147 -0.00134 0.00000 -0.00329 -0.00329 2.03818 R14 2.05164 -0.00074 0.00000 -0.00209 -0.00209 2.04955 R15 2.03085 -0.00049 0.00000 -0.00165 -0.00165 2.02920 R16 4.25398 0.00014 0.00000 0.01805 0.01804 4.27203 R17 2.80148 -0.00084 0.00000 -0.00322 -0.00318 2.79830 R18 2.63738 0.00040 0.00000 0.00089 0.00090 2.63828 R19 2.25163 -0.00083 0.00000 -0.00047 -0.00047 2.25116 R20 2.59609 0.00058 0.00000 0.00250 0.00249 2.59858 R21 2.01062 -0.00058 0.00000 -0.00127 -0.00127 2.00935 R22 2.80310 -0.00079 0.00000 -0.00462 -0.00465 2.79845 R23 2.01091 -0.00060 0.00000 -0.00150 -0.00150 2.00941 R24 2.63609 0.00037 0.00000 0.00192 0.00190 2.63799 R25 2.25148 -0.00083 0.00000 -0.00036 -0.00036 2.25112 A1 2.07611 0.00002 0.00000 0.00132 0.00128 2.07739 A2 2.08240 -0.00013 0.00000 0.00357 0.00347 2.08587 A3 2.09358 0.00021 0.00000 0.00072 0.00061 2.09418 A4 2.07689 0.00000 0.00000 0.00007 0.00004 2.07693 A5 2.08252 -0.00013 0.00000 0.00353 0.00346 2.08598 A6 2.09339 0.00023 0.00000 0.00087 0.00080 2.09419 A7 2.08759 -0.00002 0.00000 0.00034 0.00035 2.08794 A8 2.09518 -0.00009 0.00000 -0.00155 -0.00153 2.09365 A9 1.64555 -0.00041 0.00000 -0.00274 -0.00278 1.64277 A10 2.02405 0.00008 0.00000 0.00135 0.00131 2.02537 A11 1.71784 0.00069 0.00000 0.00349 0.00353 1.72137 A12 1.71640 -0.00019 0.00000 -0.00104 -0.00104 1.71536 A13 1.96394 -0.00002 0.00000 0.00097 0.00098 1.96491 A14 1.94325 0.00035 0.00000 0.00123 0.00122 1.94447 A15 1.84964 -0.00010 0.00000 0.00101 0.00099 1.85064 A16 1.95117 -0.00027 0.00000 -0.00277 -0.00279 1.94839 A17 1.89066 0.00026 0.00000 0.00418 0.00418 1.89484 A18 1.85829 -0.00023 0.00000 -0.00460 -0.00459 1.85370 A19 1.96511 -0.00014 0.00000 0.00036 0.00037 1.96548 A20 1.95009 -0.00024 0.00000 -0.00207 -0.00208 1.94801 A21 1.89014 0.00032 0.00000 0.00428 0.00428 1.89442 A22 1.94437 0.00040 0.00000 0.00015 0.00014 1.94452 A23 1.84801 -0.00005 0.00000 0.00210 0.00209 1.85010 A24 1.85913 -0.00028 0.00000 -0.00472 -0.00471 1.85441 A25 2.08521 0.00004 0.00000 0.00284 0.00283 2.08804 A26 2.09512 -0.00011 0.00000 -0.00110 -0.00111 2.09401 A27 1.64837 -0.00047 0.00000 -0.00633 -0.00635 1.64202 A28 2.02264 0.00007 0.00000 0.00289 0.00284 2.02547 A29 1.72433 0.00069 0.00000 -0.00291 -0.00287 1.72146 A30 1.71634 -0.00019 0.00000 -0.00168 -0.00168 1.71466 A31 1.85959 0.00016 0.00000 0.00223 0.00172 1.86131 A32 2.28932 -0.00004 0.00000 -0.00079 -0.00057 2.28875 A33 2.13374 -0.00008 0.00000 -0.00101 -0.00079 2.13294 A34 1.67825 0.00036 0.00000 0.00626 0.00636 1.68461 A35 1.87257 -0.00008 0.00000 0.00191 0.00191 1.87448 A36 1.57685 -0.00006 0.00000 0.00611 0.00610 1.58295 A37 1.88399 0.00006 0.00000 0.00134 0.00111 1.88510 A38 2.08966 -0.00011 0.00000 0.00014 0.00019 2.08985 A39 2.21398 -0.00004 0.00000 -0.00794 -0.00789 2.20609 A40 1.87681 -0.00014 0.00000 -0.00311 -0.00311 1.87369 A41 1.67587 0.00040 0.00000 0.00729 0.00740 1.68326 A42 1.58464 -0.00009 0.00000 -0.00003 -0.00009 1.58455 A43 1.88291 0.00008 0.00000 0.00233 0.00210 1.88501 A44 2.21199 0.00001 0.00000 -0.00592 -0.00585 2.20614 A45 2.08772 -0.00015 0.00000 0.00218 0.00230 2.09003 A46 1.85959 0.00013 0.00000 0.00239 0.00180 1.86139 A47 2.28837 -0.00006 0.00000 -0.00020 0.00008 2.28845 A48 2.13488 -0.00005 0.00000 -0.00198 -0.00170 2.13318 A49 1.92001 -0.00012 0.00000 0.00498 0.00417 1.92418 D1 -0.00331 0.00005 0.00000 0.00422 0.00421 0.00091 D2 2.87595 0.00047 0.00000 0.02322 0.02326 2.89920 D3 -2.87956 -0.00042 0.00000 -0.01930 -0.01935 -2.89891 D4 -0.00031 0.00000 0.00000 -0.00030 -0.00031 -0.00062 D5 0.61577 0.00012 0.00000 -0.00925 -0.00926 0.60651 D6 -2.96241 0.00012 0.00000 0.00339 0.00337 -2.95904 D7 -1.17697 -0.00041 0.00000 -0.00266 -0.00269 -1.17966 D8 -2.79290 0.00054 0.00000 0.01487 0.01487 -2.77803 D9 -0.08789 0.00054 0.00000 0.02751 0.02749 -0.06040 D10 1.69755 0.00001 0.00000 0.02146 0.02144 1.71899 D11 -0.61042 -0.00016 0.00000 0.00158 0.00158 -0.60884 D12 2.95734 -0.00009 0.00000 0.00089 0.00090 2.95824 D13 1.17354 0.00040 0.00000 0.00409 0.00411 1.17765 D14 2.79518 -0.00052 0.00000 -0.01795 -0.01796 2.77722 D15 0.07975 -0.00046 0.00000 -0.01864 -0.01864 0.06112 D16 -1.70405 0.00004 0.00000 -0.01544 -0.01543 -1.71948 D17 0.57412 0.00011 0.00000 -0.00127 -0.00126 0.57286 D18 2.78038 0.00002 0.00000 -0.00324 -0.00324 2.77714 D19 -1.48917 -0.00014 0.00000 -0.00750 -0.00750 -1.49667 D20 -2.97684 0.00001 0.00000 -0.00129 -0.00127 -2.97811 D21 -0.77058 -0.00009 0.00000 -0.00325 -0.00325 -0.77383 D22 1.24306 -0.00024 0.00000 -0.00751 -0.00752 1.23554 D23 -1.16853 0.00018 0.00000 -0.00024 -0.00021 -1.16874 D24 1.03773 0.00009 0.00000 -0.00220 -0.00219 1.03554 D25 3.05137 -0.00007 0.00000 -0.00646 -0.00645 3.04492 D26 -2.94026 -0.00039 0.00000 -0.00965 -0.00950 -2.94976 D27 -1.00320 -0.00021 0.00000 -0.00542 -0.00545 -1.00865 D28 1.24918 -0.00029 0.00000 -0.01100 -0.01098 1.23820 D29 -0.83198 -0.00037 0.00000 -0.00928 -0.00913 -0.84111 D30 1.10508 -0.00020 0.00000 -0.00505 -0.00508 1.10000 D31 -2.92573 -0.00028 0.00000 -0.01063 -0.01061 -2.93633 D32 1.22711 -0.00017 0.00000 -0.00728 -0.00715 1.21996 D33 -3.11901 0.00001 0.00000 -0.00304 -0.00310 -3.12211 D34 -0.86663 -0.00008 0.00000 -0.00863 -0.00863 -0.87526 D35 0.00231 0.00000 0.00000 -0.00368 -0.00368 -0.00137 D36 2.20588 0.00022 0.00000 -0.00487 -0.00487 2.20101 D37 -2.03503 -0.00006 0.00000 -0.00918 -0.00919 -2.04422 D38 -2.19969 -0.00024 0.00000 -0.00387 -0.00386 -2.20354 D39 0.00388 -0.00001 0.00000 -0.00505 -0.00505 -0.00117 D40 2.04616 -0.00030 0.00000 -0.00936 -0.00937 2.03679 D41 2.04130 0.00003 0.00000 0.00076 0.00077 2.04208 D42 -2.03832 0.00026 0.00000 -0.00042 -0.00042 -2.03873 D43 0.00396 -0.00003 0.00000 -0.00474 -0.00474 -0.00077 D44 -0.57887 -0.00009 0.00000 0.00888 0.00887 -0.57000 D45 2.98175 -0.00006 0.00000 -0.00227 -0.00231 2.97944 D46 1.17041 -0.00022 0.00000 0.00041 0.00039 1.17079 D47 -2.78551 0.00002 0.00000 0.01126 0.01126 -2.77425 D48 0.77511 0.00006 0.00000 0.00010 0.00008 0.77519 D49 -1.03624 -0.00011 0.00000 0.00279 0.00277 -1.03346 D50 1.48340 0.00018 0.00000 0.01558 0.01559 1.49899 D51 -1.23916 0.00022 0.00000 0.00442 0.00441 -1.23475 D52 -3.05050 0.00006 0.00000 0.00711 0.00710 -3.04341 D53 1.01391 0.00020 0.00000 -0.00281 -0.00275 1.01115 D54 2.94990 0.00041 0.00000 0.00172 0.00157 2.95147 D55 -1.24067 0.00027 0.00000 0.00447 0.00446 -1.23620 D56 -1.09371 0.00015 0.00000 -0.00377 -0.00373 -1.09745 D57 0.84228 0.00035 0.00000 0.00076 0.00059 0.84287 D58 2.93490 0.00021 0.00000 0.00351 0.00348 2.93838 D59 3.13027 -0.00005 0.00000 -0.00563 -0.00556 3.12471 D60 -1.21692 0.00016 0.00000 -0.00110 -0.00124 -1.21816 D61 0.87569 0.00002 0.00000 0.00165 0.00166 0.87735 D62 1.82317 0.00095 0.00000 0.03888 0.03888 1.86206 D63 -0.10429 0.00089 0.00000 0.03409 0.03409 -0.07021 D64 -2.82055 0.00107 0.00000 0.04963 0.04969 -2.77086 D65 -1.28311 -0.00034 0.00000 0.02444 0.02442 -1.25869 D66 3.07261 -0.00040 0.00000 0.01965 0.01963 3.09223 D67 0.35635 -0.00022 0.00000 0.03519 0.03523 0.39158 D68 0.17852 -0.00147 0.00000 -0.06204 -0.06206 0.11646 D69 -2.99450 -0.00032 0.00000 -0.04920 -0.04919 -3.04369 D70 -0.00589 0.00000 0.00000 0.00448 0.00447 -0.00142 D71 -1.79595 -0.00042 0.00000 -0.00338 -0.00341 -1.79936 D72 1.82164 -0.00024 0.00000 -0.00131 -0.00132 1.82033 D73 1.78556 0.00039 0.00000 0.01280 0.01283 1.79839 D74 -0.00449 -0.00003 0.00000 0.00494 0.00494 0.00045 D75 -2.67009 0.00015 0.00000 0.00701 0.00704 -2.66305 D76 -1.82032 0.00017 0.00000 -0.00137 -0.00133 -1.82165 D77 2.67281 -0.00025 0.00000 -0.00923 -0.00922 2.66359 D78 0.00721 -0.00006 0.00000 -0.00715 -0.00712 0.00009 D79 -1.81908 -0.00086 0.00000 -0.04232 -0.04231 -1.86139 D80 1.29409 0.00015 0.00000 -0.03352 -0.03351 1.26058 D81 0.11178 -0.00084 0.00000 -0.04232 -0.04230 0.06948 D82 -3.05824 0.00017 0.00000 -0.03352 -0.03350 -3.09173 D83 2.81727 -0.00096 0.00000 -0.04683 -0.04685 2.77042 D84 -0.35275 0.00004 0.00000 -0.03803 -0.03805 -0.39079 D85 -0.18120 0.00146 0.00000 0.06498 0.06501 -0.11619 D86 2.98573 0.00056 0.00000 0.05711 0.05714 3.04287 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.089083 0.001800 NO RMS Displacement 0.011308 0.001200 NO Predicted change in Energy=-3.034645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328276 -0.691284 -0.617639 2 6 0 -2.325257 0.704231 -0.617132 3 6 0 -1.387396 1.366644 0.132236 4 6 0 -0.937615 0.782166 1.459531 5 6 0 -0.940485 -0.776454 1.458848 6 6 0 -1.394127 -1.358894 0.131970 7 1 0 -1.259224 2.426387 0.016106 8 1 0 0.019678 1.177896 1.759786 9 1 0 0.015890 -1.175614 1.757698 10 1 0 -1.271037 -2.419265 0.015675 11 1 0 -2.897041 -1.218339 -1.359283 12 1 0 -2.891274 1.234416 -1.358738 13 1 0 -1.656926 -1.120356 2.196921 14 1 0 -1.653257 1.128498 2.197252 15 6 0 1.420637 1.140103 -0.226633 16 6 0 0.350489 0.686559 -1.144150 17 6 0 0.346279 -0.688542 -1.145605 18 6 0 1.413298 -1.150479 -0.228503 19 1 0 0.032431 1.319354 -1.937259 20 1 0 0.024433 -1.317758 -1.940074 21 8 0 1.957715 -0.007494 0.359641 22 8 0 1.794127 -2.246480 0.041327 23 8 0 1.808168 2.233118 0.045839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395519 0.000000 3 C 2.383828 1.371104 0.000000 4 C 2.901659 2.498830 1.518430 0.000000 5 C 2.499003 2.901675 2.559785 1.558623 0.000000 6 C 1.371222 2.384249 2.725546 2.560265 1.518432 7 H 3.356245 2.122083 1.073765 2.211418 3.527222 8 H 3.828690 3.372361 2.159722 1.078501 2.198172 9 H 3.372227 3.828133 3.327824 2.197948 1.078560 10 H 2.122442 3.356792 3.789490 3.527755 2.211525 11 H 1.072994 2.138691 3.344517 3.973296 3.459081 12 H 2.138812 1.073057 2.121824 3.458895 3.973408 13 H 2.925160 3.419749 3.243569 2.163503 1.084578 14 H 3.419191 2.924439 2.095635 1.084583 2.163822 15 C 4.190610 3.791331 2.839921 2.921064 3.476914 16 C 3.058014 2.727211 2.260956 2.906459 3.253094 17 C 2.726170 3.058792 2.976961 3.255472 2.906315 18 C 3.789678 4.191393 3.782846 3.480139 2.920161 19 H 3.370015 2.771246 2.510170 3.573198 4.107617 20 H 2.770657 3.370409 3.673383 4.110052 3.574458 21 O 4.448861 4.450223 3.623497 3.196288 3.193606 22 O 4.455006 5.109754 4.815082 4.318150 3.412982 23 O 5.109060 4.456706 3.312079 3.412200 4.313839 6 7 8 9 10 6 C 0.000000 7 H 3.789456 0.000000 8 H 3.329254 2.496946 0.000000 9 H 2.159799 4.199222 2.353514 0.000000 10 H 1.073808 4.845667 4.200886 2.497498 0.000000 11 H 2.121872 4.225892 4.896711 4.266446 2.444713 12 H 3.344983 2.444295 4.266383 4.896123 4.226531 13 H 2.095230 4.182525 2.878203 1.730400 2.567861 14 H 3.243402 2.568497 1.729892 2.878921 4.182343 15 C 3.781068 2.982466 2.431044 3.357593 4.469108 16 C 2.975910 2.639009 2.963729 3.464155 3.690621 17 C 2.260659 3.691882 3.468653 2.962359 2.638122 18 C 2.838135 4.471709 3.364045 2.428658 2.979110 19 H 3.672844 2.590276 3.699772 4.458458 4.414777 20 H 2.511447 4.415092 4.462877 3.700513 2.591624 21 O 3.621182 4.048517 2.668621 2.662659 4.044725 22 O 3.310738 5.582049 4.222336 2.693476 3.070138 23 O 4.812967 3.073618 2.692545 4.214519 5.579165 11 12 13 14 15 11 H 0.000000 12 H 2.452762 0.000000 13 H 3.767502 4.439738 0.000000 14 H 4.438872 3.766825 2.248857 0.000000 15 C 5.048513 4.459051 4.522686 3.914610 0.000000 16 C 3.771123 3.294727 4.296210 3.921132 1.480795 17 C 3.293245 3.771597 3.920686 4.298194 2.311427 18 C 4.456712 5.049207 3.912782 4.525680 2.290595 19 H 3.918640 2.981602 5.088965 4.469021 2.210314 20 H 2.980303 3.918276 4.469974 5.090803 3.305502 21 O 5.290510 5.292246 4.204723 4.207898 1.396119 22 O 5.002583 6.002483 4.221909 5.284217 3.417637 23 O 6.002159 5.005497 5.280135 4.222584 1.191261 16 17 18 19 20 16 C 0.000000 17 C 1.375108 0.000000 18 C 2.311424 1.480875 0.000000 19 H 1.063303 2.181023 3.305559 0.000000 20 H 2.181076 1.063333 2.210521 2.637125 0.000000 21 O 2.307872 2.307882 1.395966 3.277651 3.277661 22 O 3.477379 2.435620 1.191242 4.442246 2.814301 23 O 2.435723 3.477464 3.417590 2.814407 4.442328 21 22 23 21 O 0.000000 22 O 2.267410 0.000000 23 O 2.267416 4.479623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295955 0.701176 -0.657204 2 6 0 2.298714 -0.694339 -0.658553 3 6 0 1.376426 -1.361615 0.105682 4 6 0 0.946780 -0.780733 1.441200 5 6 0 0.943195 0.777885 1.442599 6 6 0 1.371885 1.363925 0.109026 7 1 0 1.250688 -2.421730 -0.009710 8 1 0 -0.003646 -1.180828 1.757080 9 1 0 -0.009623 1.172678 1.758145 10 1 0 1.242461 2.423926 -0.003718 11 1 0 2.849893 1.231552 -1.407652 12 1 0 2.854276 -1.221204 -1.410361 13 1 0 1.670607 1.123805 2.168904 14 1 0 1.676240 -1.125044 2.166223 15 6 0 -1.438194 -1.146282 -0.205279 16 6 0 -0.385625 -0.687105 -1.140164 17 6 0 -0.387125 0.688003 -1.139811 18 6 0 -1.440357 1.144312 -0.204142 19 1 0 -0.078433 -1.317543 -1.939409 20 1 0 -0.081385 1.319580 -1.938754 21 8 0 -1.970004 -0.001689 0.391574 22 8 0 -1.821088 2.238369 0.073595 23 8 0 -1.816533 -2.241251 0.072222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018494 0.8996651 0.6857774 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0177999106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001871 -0.000932 0.002681 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603576012 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037984 -0.001391899 0.000736787 2 6 0.000151804 0.001245648 0.000516895 3 6 0.000318375 -0.000445034 -0.000916971 4 6 -0.000105427 -0.000113560 -0.000100985 5 6 -0.000124570 0.000076450 0.000028771 6 6 0.000359439 0.000643710 -0.001157505 7 1 0.000098195 0.000159202 0.000106555 8 1 0.000414581 0.000178098 -0.000007500 9 1 0.000292650 -0.000206448 0.000051019 10 1 0.000058679 -0.000117845 0.000116367 11 1 0.000002717 0.000103090 -0.000228764 12 1 0.000013021 -0.000147125 -0.000195196 13 1 -0.000134365 -0.000027321 0.000108175 14 1 -0.000213123 -0.000012778 0.000048062 15 6 0.000102354 -0.000348394 0.000402860 16 6 -0.000484257 -0.001169822 -0.000111120 17 6 -0.000540086 0.001266602 0.000059495 18 6 0.000238698 0.000344944 0.000142206 19 1 -0.000131466 0.000215915 0.000104401 20 1 -0.000160263 -0.000220937 0.000151888 21 8 -0.000105458 0.000012387 0.000143257 22 8 -0.000012993 0.000133223 0.000041182 23 8 -0.000000521 -0.000178105 -0.000039880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391899 RMS 0.000421847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019710 RMS 0.000183487 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06718 0.00555 0.00761 0.00971 0.01051 Eigenvalues --- 0.01459 0.02092 0.02176 0.02252 0.02596 Eigenvalues --- 0.03158 0.03409 0.03699 0.03762 0.04045 Eigenvalues --- 0.04688 0.05042 0.05130 0.05244 0.05511 Eigenvalues --- 0.07130 0.07213 0.07509 0.07765 0.08137 Eigenvalues --- 0.08633 0.08831 0.09451 0.10139 0.10793 Eigenvalues --- 0.11611 0.12787 0.12943 0.14593 0.15579 Eigenvalues --- 0.15605 0.20136 0.23538 0.25016 0.26100 Eigenvalues --- 0.27216 0.30402 0.30993 0.31070 0.31155 Eigenvalues --- 0.31640 0.31814 0.32461 0.33052 0.33453 Eigenvalues --- 0.33575 0.33766 0.33944 0.34421 0.34498 Eigenvalues --- 0.35815 0.39312 0.40816 0.43022 0.43676 Eigenvalues --- 0.48525 0.94965 0.95573 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D75 D77 1 0.58255 0.55804 -0.15196 -0.12916 0.12863 D67 D11 D5 D84 D17 1 -0.12328 0.12316 -0.12266 0.12204 -0.11773 RFO step: Lambda0=1.335911125D-06 Lambda=-2.71058762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202880 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63715 0.00086 0.00000 0.00219 0.00219 2.63934 R2 2.59123 -0.00049 0.00000 -0.00123 -0.00123 2.59001 R3 2.02767 0.00011 0.00000 0.00030 0.00030 2.02796 R4 2.59101 -0.00038 0.00000 -0.00110 -0.00110 2.58991 R5 2.02778 0.00006 0.00000 0.00013 0.00013 2.02791 R6 2.86942 0.00000 0.00000 0.00035 0.00035 2.86977 R7 2.02912 0.00016 0.00000 0.00042 0.00042 2.02954 R8 4.27259 -0.00069 0.00000 0.00233 0.00233 4.27492 R9 2.94537 0.00002 0.00000 0.00063 0.00063 2.94600 R10 2.03807 0.00043 0.00000 0.00115 0.00115 2.03922 R11 2.04957 0.00017 0.00000 0.00043 0.00043 2.05000 R12 2.86942 0.00008 0.00000 0.00065 0.00065 2.87007 R13 2.03818 0.00035 0.00000 0.00086 0.00086 2.03905 R14 2.04955 0.00017 0.00000 0.00041 0.00041 2.04996 R15 2.02920 0.00011 0.00000 0.00030 0.00030 2.02950 R16 4.27203 -0.00065 0.00000 -0.00375 -0.00375 4.26828 R17 2.79830 0.00028 0.00000 0.00087 0.00088 2.79917 R18 2.63828 -0.00038 0.00000 -0.00083 -0.00083 2.63745 R19 2.25116 -0.00017 0.00000 -0.00022 -0.00022 2.25093 R20 2.59858 -0.00102 0.00000 -0.00289 -0.00289 2.59569 R21 2.00935 0.00009 0.00000 0.00015 0.00015 2.00950 R22 2.79845 0.00028 0.00000 0.00118 0.00118 2.79963 R23 2.00941 0.00007 0.00000 0.00013 0.00013 2.00953 R24 2.63799 -0.00036 0.00000 -0.00101 -0.00101 2.63698 R25 2.25112 -0.00012 0.00000 -0.00020 -0.00020 2.25092 A1 2.07739 -0.00012 0.00000 -0.00057 -0.00057 2.07681 A2 2.08587 -0.00012 0.00000 -0.00154 -0.00154 2.08433 A3 2.09418 0.00020 0.00000 0.00085 0.00085 2.09503 A4 2.07693 -0.00008 0.00000 0.00004 0.00004 2.07697 A5 2.08598 -0.00016 0.00000 -0.00174 -0.00174 2.08424 A6 2.09419 0.00021 0.00000 0.00094 0.00094 2.09513 A7 2.08794 0.00003 0.00000 -0.00005 -0.00005 2.08789 A8 2.09365 0.00006 0.00000 0.00114 0.00114 2.09479 A9 1.64277 0.00010 0.00000 0.00078 0.00078 1.64355 A10 2.02537 -0.00008 0.00000 -0.00071 -0.00071 2.02466 A11 1.72137 -0.00021 0.00000 -0.00152 -0.00151 1.71985 A12 1.71536 0.00010 0.00000 -0.00019 -0.00019 1.71517 A13 1.96491 0.00005 0.00000 0.00010 0.00010 1.96501 A14 1.94447 -0.00008 0.00000 -0.00044 -0.00044 1.94403 A15 1.85064 -0.00002 0.00000 -0.00070 -0.00070 1.84994 A16 1.94839 -0.00002 0.00000 0.00045 0.00045 1.94883 A17 1.89484 0.00001 0.00000 -0.00058 -0.00058 1.89426 A18 1.85370 0.00007 0.00000 0.00118 0.00118 1.85488 A19 1.96548 -0.00006 0.00000 -0.00053 -0.00054 1.96494 A20 1.94801 0.00001 0.00000 0.00059 0.00059 1.94860 A21 1.89442 0.00007 0.00000 -0.00007 -0.00007 1.89435 A22 1.94452 -0.00003 0.00000 -0.00012 -0.00012 1.94440 A23 1.85010 0.00002 0.00000 -0.00012 -0.00012 1.84999 A24 1.85441 0.00000 0.00000 0.00026 0.00026 1.85467 A25 2.08804 0.00010 0.00000 -0.00032 -0.00032 2.08771 A26 2.09401 0.00000 0.00000 0.00055 0.00055 2.09455 A27 1.64202 0.00012 0.00000 0.00205 0.00205 1.64407 A28 2.02547 -0.00012 0.00000 -0.00107 -0.00107 2.02441 A29 1.72146 -0.00021 0.00000 0.00015 0.00015 1.72161 A30 1.71466 0.00013 0.00000 -0.00015 -0.00015 1.71450 A31 1.86131 0.00022 0.00000 0.00089 0.00089 1.86220 A32 2.28875 -0.00006 0.00000 -0.00036 -0.00036 2.28839 A33 2.13294 -0.00016 0.00000 -0.00047 -0.00048 2.13247 A34 1.68461 -0.00019 0.00000 -0.00298 -0.00298 1.68164 A35 1.87448 0.00016 0.00000 -0.00044 -0.00044 1.87404 A36 1.58295 -0.00009 0.00000 -0.00240 -0.00240 1.58055 A37 1.88510 -0.00005 0.00000 -0.00022 -0.00023 1.88487 A38 2.08985 0.00003 0.00000 0.00037 0.00036 2.09021 A39 2.20609 0.00007 0.00000 0.00257 0.00257 2.20866 A40 1.87369 0.00019 0.00000 0.00122 0.00122 1.87491 A41 1.68326 -0.00016 0.00000 -0.00230 -0.00230 1.68096 A42 1.58455 -0.00012 0.00000 -0.00196 -0.00196 1.58259 A43 1.88501 -0.00005 0.00000 -0.00028 -0.00027 1.88474 A44 2.20614 0.00007 0.00000 0.00220 0.00220 2.20833 A45 2.09003 0.00001 0.00000 -0.00056 -0.00056 2.08946 A46 1.86139 0.00021 0.00000 0.00074 0.00074 1.86212 A47 2.28845 -0.00003 0.00000 -0.00042 -0.00042 2.28804 A48 2.13318 -0.00018 0.00000 -0.00038 -0.00038 2.13280 A49 1.92418 -0.00034 0.00000 -0.00137 -0.00138 1.92280 D1 0.00091 -0.00002 0.00000 -0.00190 -0.00190 -0.00100 D2 2.89920 -0.00012 0.00000 -0.00525 -0.00524 2.89396 D3 -2.89891 0.00012 0.00000 0.00376 0.00375 -2.89516 D4 -0.00062 0.00002 0.00000 0.00041 0.00041 -0.00020 D5 0.60651 0.00011 0.00000 0.00307 0.00307 0.60958 D6 -2.95904 0.00005 0.00000 0.00057 0.00056 -2.95848 D7 -1.17966 0.00027 0.00000 0.00173 0.00173 -1.17792 D8 -2.77803 -0.00008 0.00000 -0.00296 -0.00296 -2.78099 D9 -0.06040 -0.00014 0.00000 -0.00546 -0.00547 -0.06586 D10 1.71899 0.00008 0.00000 -0.00430 -0.00430 1.71469 D11 -0.60884 -0.00004 0.00000 0.00050 0.00050 -0.60833 D12 2.95824 -0.00003 0.00000 -0.00033 -0.00033 2.95791 D13 1.17765 -0.00021 0.00000 -0.00081 -0.00081 1.17684 D14 2.77722 0.00012 0.00000 0.00425 0.00425 2.78147 D15 0.06112 0.00012 0.00000 0.00341 0.00341 0.06453 D16 -1.71948 -0.00006 0.00000 0.00294 0.00294 -1.71654 D17 0.57286 0.00007 0.00000 -0.00014 -0.00014 0.57272 D18 2.77714 0.00001 0.00000 0.00018 0.00018 2.77732 D19 -1.49667 0.00004 0.00000 0.00096 0.00096 -1.49572 D20 -2.97811 0.00009 0.00000 0.00110 0.00109 -2.97702 D21 -0.77383 0.00003 0.00000 0.00141 0.00141 -0.77242 D22 1.23554 0.00006 0.00000 0.00219 0.00219 1.23773 D23 -1.16874 0.00007 0.00000 -0.00013 -0.00013 -1.16887 D24 1.03554 0.00001 0.00000 0.00018 0.00018 1.03573 D25 3.04492 0.00004 0.00000 0.00096 0.00096 3.04588 D26 -2.94976 0.00010 0.00000 0.00286 0.00286 -2.94690 D27 -1.00865 0.00000 0.00000 0.00137 0.00138 -1.00728 D28 1.23820 0.00009 0.00000 0.00305 0.00305 1.24125 D29 -0.84111 0.00011 0.00000 0.00271 0.00271 -0.83840 D30 1.10000 0.00002 0.00000 0.00123 0.00123 1.10123 D31 -2.93633 0.00010 0.00000 0.00290 0.00290 -2.93343 D32 1.21996 0.00000 0.00000 0.00155 0.00155 1.22151 D33 -3.12211 -0.00009 0.00000 0.00007 0.00007 -3.12204 D34 -0.87526 -0.00001 0.00000 0.00175 0.00175 -0.87351 D35 -0.00137 0.00000 0.00000 0.00101 0.00101 -0.00036 D36 2.20101 -0.00008 0.00000 0.00090 0.00090 2.20191 D37 -2.04422 -0.00004 0.00000 0.00151 0.00151 -2.04270 D38 -2.20354 0.00010 0.00000 0.00117 0.00117 -2.20237 D39 -0.00117 0.00001 0.00000 0.00106 0.00106 -0.00011 D40 2.03679 0.00006 0.00000 0.00167 0.00167 2.03847 D41 2.04208 0.00001 0.00000 -0.00017 -0.00017 2.04191 D42 -2.03873 -0.00007 0.00000 -0.00028 -0.00028 -2.03901 D43 -0.00077 -0.00002 0.00000 0.00033 0.00033 -0.00044 D44 -0.57000 -0.00013 0.00000 -0.00258 -0.00258 -0.57258 D45 2.97944 -0.00010 0.00000 -0.00055 -0.00055 2.97889 D46 1.17079 -0.00010 0.00000 -0.00016 -0.00016 1.17063 D47 -2.77425 -0.00007 0.00000 -0.00286 -0.00286 -2.77711 D48 0.77519 -0.00004 0.00000 -0.00082 -0.00082 0.77437 D49 -1.03346 -0.00004 0.00000 -0.00043 -0.00043 -1.03390 D50 1.49899 -0.00007 0.00000 -0.00303 -0.00303 1.49596 D51 -1.23475 -0.00003 0.00000 -0.00100 -0.00100 -1.23575 D52 -3.04341 -0.00003 0.00000 -0.00061 -0.00061 -3.04402 D53 1.01115 0.00003 0.00000 0.00056 0.00056 1.01172 D54 2.95147 -0.00004 0.00000 -0.00031 -0.00031 2.95116 D55 -1.23620 -0.00006 0.00000 -0.00133 -0.00133 -1.23753 D56 -1.09745 -0.00006 0.00000 0.00042 0.00042 -1.09703 D57 0.84287 -0.00013 0.00000 -0.00046 -0.00046 0.84241 D58 2.93838 -0.00015 0.00000 -0.00148 -0.00148 2.93691 D59 3.12471 0.00008 0.00000 0.00153 0.00153 3.12624 D60 -1.21816 0.00001 0.00000 0.00066 0.00066 -1.21750 D61 0.87735 0.00000 0.00000 -0.00036 -0.00036 0.87699 D62 1.86206 0.00007 0.00000 -0.00084 -0.00084 1.86122 D63 -0.07021 -0.00001 0.00000 0.00086 0.00086 -0.06935 D64 -2.77086 -0.00014 0.00000 -0.00531 -0.00530 -2.77616 D65 -1.25869 0.00008 0.00000 -0.00403 -0.00403 -1.26271 D66 3.09223 0.00000 0.00000 -0.00233 -0.00233 3.08990 D67 0.39158 -0.00012 0.00000 -0.00850 -0.00849 0.38309 D68 0.11646 0.00005 0.00000 0.00109 0.00109 0.11755 D69 -3.04369 0.00003 0.00000 0.00392 0.00393 -3.03976 D70 -0.00142 0.00001 0.00000 -0.00101 -0.00101 -0.00243 D71 -1.79936 0.00013 0.00000 0.00119 0.00119 -1.79817 D72 1.82033 0.00005 0.00000 -0.00149 -0.00150 1.81883 D73 1.79839 -0.00017 0.00000 -0.00463 -0.00463 1.79377 D74 0.00045 -0.00004 0.00000 -0.00243 -0.00242 -0.00198 D75 -2.66305 -0.00013 0.00000 -0.00511 -0.00511 -2.66816 D76 -1.82165 -0.00004 0.00000 0.00128 0.00128 -1.82038 D77 2.66359 0.00008 0.00000 0.00348 0.00348 2.66707 D78 0.00009 0.00000 0.00000 0.00079 0.00079 0.00089 D79 -1.86139 -0.00005 0.00000 0.00280 0.00280 -1.85860 D80 1.26058 -0.00014 0.00000 -0.00047 -0.00047 1.26011 D81 0.06948 0.00009 0.00000 0.00315 0.00315 0.07262 D82 -3.09173 0.00000 0.00000 -0.00012 -0.00012 -3.09185 D83 2.77042 0.00018 0.00000 0.00650 0.00650 2.77692 D84 -0.39079 0.00009 0.00000 0.00324 0.00323 -0.38756 D85 -0.11619 -0.00007 0.00000 -0.00252 -0.00252 -0.11872 D86 3.04287 0.00001 0.00000 0.00039 0.00039 3.04326 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.008717 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-1.289232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328919 -0.692201 -0.616117 2 6 0 -2.326205 0.704473 -0.616133 3 6 0 -1.387957 1.367134 0.131463 4 6 0 -0.935855 0.782827 1.458257 5 6 0 -0.938085 -0.776127 1.457803 6 6 0 -1.392394 -1.358328 0.130652 7 1 0 -1.259079 2.427018 0.015356 8 1 0 0.022156 1.179665 1.756942 9 1 0 0.018825 -1.175613 1.756156 10 1 0 -1.268166 -2.418770 0.014747 11 1 0 -2.896298 -1.218297 -1.359729 12 1 0 -2.891396 1.232665 -1.359887 13 1 0 -1.654524 -1.120216 2.196110 14 1 0 -1.651664 1.128450 2.196485 15 6 0 1.418217 1.138539 -0.223584 16 6 0 0.350740 0.686033 -1.145462 17 6 0 0.345336 -0.687535 -1.146823 18 6 0 1.411250 -1.150145 -0.227772 19 1 0 0.032143 1.321300 -1.936485 20 1 0 0.022378 -1.318440 -1.939588 21 8 0 1.953262 -0.008673 0.364254 22 8 0 1.790542 -2.246432 0.042596 23 8 0 1.806922 2.231087 0.048570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.384354 1.370521 0.000000 4 C 2.901615 2.498461 1.518615 0.000000 5 C 2.498522 2.901769 2.560299 1.558956 0.000000 6 C 1.370573 2.384290 2.725466 2.560373 1.518778 7 H 3.357505 2.122427 1.073986 2.211290 3.527581 8 H 3.829210 3.372253 2.160033 1.079110 2.199243 9 H 3.372428 3.829052 3.329297 2.199010 1.079018 10 H 2.122317 3.357395 3.789596 3.527658 2.211253 11 H 1.073151 2.138922 3.344129 3.973523 3.459567 12 H 2.138850 1.073125 2.121918 3.459542 3.973669 13 H 2.923462 3.418970 3.243568 2.163905 1.084794 14 H 3.418213 2.923283 2.095430 1.084813 2.163853 15 C 4.188881 3.789882 2.837768 2.914923 3.470615 16 C 3.059462 2.728838 2.262189 2.905864 3.252072 17 C 2.726410 3.058831 2.976572 3.254206 2.905012 18 C 3.788059 4.190346 3.781706 3.476777 2.915549 19 H 3.372265 2.772293 2.509023 3.570889 4.106304 20 H 2.769900 3.370393 3.672955 4.108392 3.571954 21 O 4.445831 4.447873 3.620881 3.189093 3.185078 22 O 4.451909 5.107775 4.813378 4.314365 3.407347 23 O 5.108092 4.455908 3.310670 3.406978 4.308635 6 7 8 9 10 6 C 0.000000 7 H 3.789448 0.000000 8 H 3.329742 2.496112 0.000000 9 H 2.160367 4.200283 2.355281 0.000000 10 H 1.073966 4.845796 4.201060 2.496855 0.000000 11 H 2.121926 4.226070 4.897064 4.267142 2.445636 12 H 3.343943 2.445860 4.266874 4.896826 4.225810 13 H 2.095597 4.182695 2.879858 1.731105 2.567851 14 H 3.243294 2.568604 1.731328 2.879780 4.182084 15 C 3.776157 2.980804 2.423461 3.351562 4.464068 16 C 2.974289 2.640084 2.962361 3.463420 3.688732 17 C 2.258674 3.691239 3.467381 2.961775 2.636249 18 C 2.834118 4.470555 3.361054 2.423936 2.974473 19 H 3.671889 2.588349 3.696155 4.457617 4.414321 20 H 2.507801 4.415019 4.461486 3.698504 2.587596 21 O 3.615184 4.046413 2.660995 2.653524 4.038356 22 O 3.305686 5.580508 4.219516 2.687363 3.063685 23 O 4.808977 3.072435 2.685034 4.209364 5.574807 11 12 13 14 15 11 H 0.000000 12 H 2.450967 0.000000 13 H 3.767707 4.439709 0.000000 14 H 4.438806 3.767702 2.248669 0.000000 15 C 5.045844 4.457893 4.516485 3.909093 0.000000 16 C 3.770363 3.294879 4.295314 3.920964 1.481259 17 C 3.291691 3.769482 3.919419 4.296919 2.310409 18 C 4.454317 5.047002 3.908333 4.522218 2.288698 19 H 3.918925 2.981175 5.087651 4.466972 2.211025 20 H 2.977404 3.915899 4.467134 5.088889 3.306021 21 O 5.287111 5.290019 4.196111 4.200668 1.395680 22 O 4.999004 5.999301 4.215977 5.279948 3.415773 23 O 6.000153 5.005476 5.274918 4.217957 1.191143 16 17 18 19 20 16 C 0.000000 17 C 1.373580 0.000000 18 C 2.310495 1.481498 0.000000 19 H 1.063384 2.181071 3.306006 0.000000 20 H 2.180910 1.063400 2.210793 2.639759 0.000000 21 O 2.308666 2.308600 1.395432 3.279166 3.278947 22 O 3.476186 2.435877 1.191137 4.442684 2.813650 23 O 2.435851 3.476140 3.415501 2.813893 4.442579 21 22 23 21 O 0.000000 22 O 2.266607 0.000000 23 O 2.266626 4.477553 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296306 0.703722 -0.652697 2 6 0 2.300249 -0.692947 -0.655392 3 6 0 1.376914 -1.361500 0.105407 4 6 0 0.942726 -0.781857 1.440206 5 6 0 0.937517 0.777088 1.442756 6 6 0 1.368347 1.363949 0.109839 7 1 0 1.251300 -2.421771 -0.010748 8 1 0 -0.008621 -1.183845 1.752974 9 1 0 -0.016528 1.171420 1.756727 10 1 0 1.237277 2.423997 -0.002053 11 1 0 2.849535 1.233927 -1.404012 12 1 0 2.856314 -1.217026 -1.408871 13 1 0 1.663707 1.123225 2.170504 14 1 0 1.671571 -1.125427 2.166541 15 6 0 -1.435502 -1.145702 -0.205525 16 6 0 -0.384662 -0.686354 -1.143003 17 6 0 -0.385828 0.687224 -1.141770 18 6 0 -1.439509 1.142993 -0.205359 19 1 0 -0.075385 -1.318601 -1.940120 20 1 0 -0.078252 1.321156 -1.938229 21 8 0 -1.966800 -0.002174 0.392796 22 8 0 -1.819771 2.236939 0.073009 23 8 0 -1.814713 -2.240610 0.070510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024795 0.9009592 0.6866887 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3222449778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 0.000528 -0.000222 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603588465 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152336 -0.000582128 0.000137589 2 6 0.000166638 0.000635201 0.000194099 3 6 0.000076041 -0.000229147 -0.000450795 4 6 0.000021386 -0.000039073 0.000078534 5 6 0.000012267 0.000064743 0.000033013 6 6 0.000023297 0.000103954 -0.000313754 7 1 0.000052638 -0.000016173 0.000015958 8 1 -0.000140798 -0.000008297 0.000050227 9 1 -0.000082142 -0.000005031 0.000026402 10 1 0.000070300 -0.000011506 0.000023488 11 1 -0.000037712 0.000052007 -0.000003874 12 1 -0.000041884 -0.000032853 -0.000015227 13 1 0.000005441 0.000029968 -0.000012001 14 1 0.000032830 -0.000015789 0.000013053 15 6 0.000386106 0.000085597 -0.000255278 16 6 -0.000254469 -0.000114557 0.000178567 17 6 0.000021119 0.000157854 -0.000021508 18 6 -0.000200850 -0.000123444 0.000363607 19 1 -0.000026987 0.000060760 0.000113981 20 1 -0.000037854 -0.000040195 0.000079430 21 8 -0.000190333 0.000018490 -0.000202693 22 8 0.000108331 -0.000121140 -0.000130083 23 8 -0.000115699 0.000130759 0.000097263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635201 RMS 0.000170933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361962 RMS 0.000067439 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06143 0.00525 0.00679 0.00779 0.01336 Eigenvalues --- 0.01398 0.01712 0.02177 0.02261 0.02597 Eigenvalues --- 0.03083 0.03179 0.03761 0.03823 0.04158 Eigenvalues --- 0.04601 0.05026 0.05122 0.05262 0.05527 Eigenvalues --- 0.07137 0.07157 0.07515 0.07706 0.08133 Eigenvalues --- 0.08640 0.08829 0.09643 0.10169 0.10800 Eigenvalues --- 0.11631 0.12771 0.13150 0.14580 0.15495 Eigenvalues --- 0.15567 0.20134 0.23603 0.25016 0.26078 Eigenvalues --- 0.27155 0.30407 0.30993 0.31070 0.31158 Eigenvalues --- 0.31800 0.31837 0.32512 0.33091 0.33455 Eigenvalues --- 0.33586 0.33767 0.33982 0.34422 0.34523 Eigenvalues --- 0.36087 0.39321 0.40824 0.43017 0.43751 Eigenvalues --- 0.48167 0.94965 0.95686 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D5 D84 1 0.57151 0.56828 -0.15621 -0.13209 0.13018 R1 D77 D44 D11 R2 1 0.12554 0.12485 0.12443 0.12235 -0.12169 RFO step: Lambda0=4.291891324D-07 Lambda=-1.07233507D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198377 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63934 0.00036 0.00000 0.00192 0.00192 2.64125 R2 2.59001 -0.00023 0.00000 -0.00104 -0.00104 2.58897 R3 2.02796 0.00000 0.00000 -0.00003 -0.00003 2.02793 R4 2.58991 -0.00030 0.00000 -0.00118 -0.00118 2.58873 R5 2.02791 0.00002 0.00000 0.00006 0.00006 2.02797 R6 2.86977 0.00010 0.00000 0.00057 0.00057 2.87034 R7 2.02954 -0.00001 0.00000 -0.00008 -0.00008 2.02946 R8 4.27492 -0.00021 0.00000 -0.00042 -0.00042 4.27450 R9 2.94600 -0.00003 0.00000 -0.00022 -0.00022 2.94578 R10 2.03922 -0.00011 0.00000 -0.00075 -0.00075 2.03847 R11 2.05000 -0.00002 0.00000 -0.00020 -0.00020 2.04979 R12 2.87007 0.00005 0.00000 0.00042 0.00042 2.87050 R13 2.03905 -0.00006 0.00000 -0.00050 -0.00050 2.03855 R14 2.04996 -0.00002 0.00000 -0.00022 -0.00022 2.04975 R15 2.02950 0.00002 0.00000 0.00004 0.00004 2.02955 R16 4.26828 -0.00016 0.00000 0.00111 0.00111 4.26939 R17 2.79917 0.00000 0.00000 0.00010 0.00010 2.79928 R18 2.63745 -0.00002 0.00000 0.00004 0.00003 2.63749 R19 2.25093 0.00010 0.00000 0.00005 0.00005 2.25098 R20 2.59569 0.00006 0.00000 -0.00081 -0.00081 2.59488 R21 2.00950 -0.00004 0.00000 -0.00027 -0.00027 2.00923 R22 2.79963 0.00000 0.00000 0.00013 0.00013 2.79975 R23 2.00953 -0.00002 0.00000 -0.00020 -0.00020 2.00934 R24 2.63698 -0.00001 0.00000 0.00006 0.00006 2.63705 R25 2.25092 0.00012 0.00000 0.00007 0.00007 2.25099 A1 2.07681 -0.00002 0.00000 -0.00040 -0.00040 2.07641 A2 2.08433 -0.00006 0.00000 -0.00124 -0.00124 2.08308 A3 2.09503 0.00007 0.00000 0.00084 0.00084 2.09587 A4 2.07697 -0.00001 0.00000 -0.00020 -0.00020 2.07677 A5 2.08424 -0.00005 0.00000 -0.00115 -0.00115 2.08309 A6 2.09513 0.00006 0.00000 0.00068 0.00067 2.09580 A7 2.08789 -0.00002 0.00000 -0.00056 -0.00056 2.08732 A8 2.09479 0.00000 0.00000 0.00057 0.00057 2.09536 A9 1.64355 -0.00002 0.00000 0.00027 0.00027 1.64382 A10 2.02466 0.00000 0.00000 -0.00042 -0.00042 2.02423 A11 1.71985 0.00008 0.00000 0.00187 0.00187 1.72173 A12 1.71517 -0.00002 0.00000 -0.00111 -0.00111 1.71406 A13 1.96501 -0.00001 0.00000 -0.00033 -0.00033 1.96468 A14 1.94403 0.00003 0.00000 0.00118 0.00118 1.94521 A15 1.84994 0.00001 0.00000 -0.00030 -0.00030 1.84963 A16 1.94883 -0.00002 0.00000 0.00067 0.00067 1.94951 A17 1.89426 0.00002 0.00000 -0.00086 -0.00086 1.89340 A18 1.85488 -0.00003 0.00000 -0.00051 -0.00051 1.85437 A19 1.96494 0.00002 0.00000 0.00007 0.00007 1.96501 A20 1.94860 -0.00002 0.00000 0.00064 0.00064 1.94924 A21 1.89435 0.00001 0.00000 -0.00100 -0.00100 1.89335 A22 1.94440 0.00001 0.00000 0.00105 0.00105 1.94545 A23 1.84999 -0.00001 0.00000 -0.00079 -0.00079 1.84919 A24 1.85467 -0.00001 0.00000 -0.00013 -0.00013 1.85454 A25 2.08771 -0.00003 0.00000 -0.00100 -0.00100 2.08671 A26 2.09455 0.00002 0.00000 0.00106 0.00106 2.09562 A27 1.64407 -0.00004 0.00000 0.00018 0.00018 1.64424 A28 2.02441 0.00000 0.00000 -0.00066 -0.00066 2.02374 A29 1.72161 0.00006 0.00000 0.00182 0.00182 1.72343 A30 1.71450 0.00000 0.00000 -0.00051 -0.00051 1.71400 A31 1.86220 -0.00012 0.00000 -0.00090 -0.00091 1.86129 A32 2.28839 -0.00002 0.00000 -0.00010 -0.00011 2.28828 A33 2.13247 0.00013 0.00000 0.00090 0.00089 2.13336 A34 1.68164 0.00005 0.00000 0.00006 0.00006 1.68169 A35 1.87404 0.00000 0.00000 -0.00009 -0.00009 1.87395 A36 1.58055 -0.00006 0.00000 -0.00368 -0.00368 1.57687 A37 1.88487 0.00003 0.00000 0.00029 0.00029 1.88516 A38 2.09021 -0.00009 0.00000 -0.00094 -0.00095 2.08926 A39 2.20866 0.00006 0.00000 0.00246 0.00246 2.21112 A40 1.87491 0.00002 0.00000 0.00011 0.00011 1.87502 A41 1.68096 -0.00002 0.00000 -0.00194 -0.00194 1.67902 A42 1.58259 -0.00006 0.00000 -0.00308 -0.00308 1.57951 A43 1.88474 0.00004 0.00000 0.00036 0.00036 1.88510 A44 2.20833 0.00003 0.00000 0.00192 0.00191 2.21025 A45 2.08946 -0.00005 0.00000 0.00005 0.00005 2.08951 A46 1.86212 -0.00012 0.00000 -0.00086 -0.00087 1.86126 A47 2.28804 0.00000 0.00000 0.00007 0.00006 2.28809 A48 2.13280 0.00013 0.00000 0.00095 0.00094 2.13374 A49 1.92280 0.00017 0.00000 0.00061 0.00062 1.92342 D1 -0.00100 0.00000 0.00000 -0.00026 -0.00026 -0.00126 D2 2.89396 0.00001 0.00000 -0.00318 -0.00318 2.89078 D3 -2.89516 0.00000 0.00000 0.00322 0.00322 -2.89194 D4 -0.00020 0.00000 0.00000 0.00030 0.00030 0.00010 D5 0.60958 0.00005 0.00000 0.00258 0.00258 0.61216 D6 -2.95848 0.00002 0.00000 0.00082 0.00082 -2.95765 D7 -1.17792 0.00000 0.00000 0.00055 0.00055 -1.17737 D8 -2.78099 0.00003 0.00000 -0.00123 -0.00123 -2.78222 D9 -0.06586 0.00001 0.00000 -0.00298 -0.00298 -0.06885 D10 1.71469 -0.00001 0.00000 -0.00326 -0.00326 1.71143 D11 -0.60833 -0.00006 0.00000 -0.00181 -0.00181 -0.61014 D12 2.95791 -0.00001 0.00000 -0.00060 -0.00060 2.95731 D13 1.17684 0.00002 0.00000 0.00043 0.00043 1.17727 D14 2.78147 -0.00005 0.00000 0.00139 0.00139 2.78286 D15 0.06453 0.00000 0.00000 0.00260 0.00260 0.06713 D16 -1.71654 0.00003 0.00000 0.00363 0.00363 -1.71291 D17 0.57272 0.00007 0.00000 0.00131 0.00131 0.57403 D18 2.77732 0.00006 0.00000 0.00291 0.00291 2.78022 D19 -1.49572 0.00004 0.00000 0.00272 0.00272 -1.49300 D20 -2.97702 0.00002 0.00000 0.00038 0.00038 -2.97664 D21 -0.77242 0.00001 0.00000 0.00198 0.00198 -0.77044 D22 1.23773 0.00000 0.00000 0.00180 0.00180 1.23953 D23 -1.16887 0.00004 0.00000 0.00000 0.00000 -1.16887 D24 1.03573 0.00003 0.00000 0.00160 0.00160 1.03733 D25 3.04588 0.00002 0.00000 0.00142 0.00142 3.04729 D26 -2.94690 -0.00008 0.00000 -0.00086 -0.00086 -2.94776 D27 -1.00728 -0.00003 0.00000 -0.00054 -0.00054 -1.00782 D28 1.24125 0.00001 0.00000 0.00058 0.00059 1.24184 D29 -0.83840 -0.00009 0.00000 -0.00105 -0.00105 -0.83945 D30 1.10123 -0.00004 0.00000 -0.00073 -0.00073 1.10049 D31 -2.93343 0.00001 0.00000 0.00040 0.00040 -2.93303 D32 1.22151 -0.00008 0.00000 -0.00131 -0.00131 1.22021 D33 -3.12204 -0.00002 0.00000 -0.00099 -0.00099 -3.12304 D34 -0.87351 0.00002 0.00000 0.00014 0.00014 -0.87338 D35 -0.00036 -0.00001 0.00000 0.00094 0.00094 0.00058 D36 2.20191 0.00000 0.00000 0.00292 0.00292 2.20483 D37 -2.04270 -0.00001 0.00000 0.00252 0.00252 -2.04019 D38 -2.20237 -0.00002 0.00000 -0.00093 -0.00093 -2.20330 D39 -0.00011 -0.00001 0.00000 0.00105 0.00105 0.00094 D40 2.03847 -0.00003 0.00000 0.00064 0.00064 2.03911 D41 2.04191 0.00002 0.00000 -0.00017 -0.00017 2.04174 D42 -2.03901 0.00003 0.00000 0.00181 0.00181 -2.03720 D43 -0.00044 0.00001 0.00000 0.00140 0.00140 0.00097 D44 -0.57258 -0.00004 0.00000 -0.00289 -0.00289 -0.57547 D45 2.97889 -0.00002 0.00000 -0.00162 -0.00162 2.97727 D46 1.17063 -0.00006 0.00000 -0.00184 -0.00184 1.16879 D47 -2.77711 -0.00004 0.00000 -0.00465 -0.00465 -2.78176 D48 0.77437 -0.00002 0.00000 -0.00338 -0.00338 0.77099 D49 -1.03390 -0.00005 0.00000 -0.00360 -0.00360 -1.03749 D50 1.49596 -0.00003 0.00000 -0.00457 -0.00457 1.49139 D51 -1.23575 -0.00001 0.00000 -0.00330 -0.00330 -1.23905 D52 -3.04402 -0.00004 0.00000 -0.00352 -0.00352 -3.04753 D53 1.01172 0.00001 0.00000 -0.00009 -0.00009 1.01163 D54 2.95116 0.00005 0.00000 -0.00041 -0.00041 2.95075 D55 -1.23753 -0.00001 0.00000 -0.00092 -0.00092 -1.23845 D56 -1.09703 0.00004 0.00000 0.00058 0.00058 -1.09645 D57 0.84241 0.00008 0.00000 0.00026 0.00026 0.84267 D58 2.93691 0.00002 0.00000 -0.00025 -0.00025 2.93666 D59 3.12624 0.00002 0.00000 0.00095 0.00095 3.12719 D60 -1.21750 0.00007 0.00000 0.00063 0.00063 -1.21687 D61 0.87699 0.00001 0.00000 0.00012 0.00012 0.87711 D62 1.86122 -0.00002 0.00000 -0.00421 -0.00420 1.85702 D63 -0.06935 -0.00005 0.00000 -0.00420 -0.00420 -0.07355 D64 -2.77616 -0.00007 0.00000 -0.00860 -0.00859 -2.78475 D65 -1.26271 0.00009 0.00000 0.00254 0.00254 -1.26018 D66 3.08990 0.00006 0.00000 0.00254 0.00254 3.09244 D67 0.38309 0.00004 0.00000 -0.00185 -0.00185 0.38124 D68 0.11755 0.00002 0.00000 0.00439 0.00439 0.12194 D69 -3.03976 -0.00008 0.00000 -0.00162 -0.00162 -3.04139 D70 -0.00243 0.00000 0.00000 0.00033 0.00033 -0.00210 D71 -1.79817 0.00000 0.00000 0.00232 0.00232 -1.79585 D72 1.81883 -0.00004 0.00000 -0.00275 -0.00275 1.81608 D73 1.79377 0.00007 0.00000 0.00047 0.00047 1.79424 D74 -0.00198 0.00007 0.00000 0.00247 0.00247 0.00049 D75 -2.66816 0.00004 0.00000 -0.00260 -0.00261 -2.67077 D76 -1.82038 0.00004 0.00000 0.00410 0.00410 -1.81627 D77 2.66707 0.00004 0.00000 0.00609 0.00610 2.67317 D78 0.00089 0.00001 0.00000 0.00103 0.00103 0.00191 D79 -1.85860 -0.00010 0.00000 0.00068 0.00068 -1.85792 D80 1.26011 0.00003 0.00000 0.00834 0.00834 1.26845 D81 0.07262 -0.00007 0.00000 0.00013 0.00013 0.07275 D82 -3.09185 0.00006 0.00000 0.00779 0.00779 -3.08406 D83 2.77692 -0.00001 0.00000 0.00538 0.00538 2.78230 D84 -0.38756 0.00011 0.00000 0.01304 0.01304 -0.37452 D85 -0.11872 0.00002 0.00000 -0.00292 -0.00292 -0.12164 D86 3.04326 -0.00009 0.00000 -0.00973 -0.00974 3.03352 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008742 0.001800 NO RMS Displacement 0.001983 0.001200 NO Predicted change in Energy=-5.155138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328417 -0.692815 -0.614898 2 6 0 -2.325161 0.704872 -0.615102 3 6 0 -1.386373 1.366730 0.131377 4 6 0 -0.935673 0.782615 1.459077 5 6 0 -0.939074 -0.776218 1.458844 6 6 0 -1.391507 -1.358458 0.130814 7 1 0 -1.256202 2.426406 0.015183 8 1 0 0.021214 1.179308 1.760110 9 1 0 0.015928 -1.176919 1.760705 10 1 0 -1.266134 -2.418844 0.015418 11 1 0 -2.894599 -1.217626 -1.360304 12 1 0 -2.888973 1.232119 -1.360615 13 1 0 -1.658408 -1.118591 2.194962 14 1 0 -1.652798 1.127966 2.195995 15 6 0 1.419426 1.139003 -0.226476 16 6 0 0.351021 0.685832 -1.147038 17 6 0 0.345736 -0.687310 -1.148177 18 6 0 1.410366 -1.150210 -0.227674 19 1 0 0.029260 1.322965 -1.935080 20 1 0 0.020370 -1.319934 -1.938444 21 8 0 1.950925 -0.008177 0.364676 22 8 0 1.793792 -2.246253 0.037970 23 8 0 1.806508 2.231953 0.046493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397691 0.000000 3 C 2.384555 1.369894 0.000000 4 C 2.901379 2.497787 1.518916 0.000000 5 C 2.497526 2.901055 2.560170 1.558837 0.000000 6 C 1.370024 2.384414 2.725193 2.560520 1.519001 7 H 3.358003 2.122171 1.073945 2.211247 3.527255 8 H 3.829657 3.372269 2.160833 1.078712 2.199317 9 H 3.372506 3.829660 3.330361 2.199159 1.078754 10 H 2.122480 3.358080 3.789258 3.527421 2.211033 11 H 1.073135 2.139062 3.343465 3.973319 3.459265 12 H 2.139086 1.073156 2.121785 3.459494 3.973019 13 H 2.919848 3.415558 3.241791 2.162975 1.084679 14 H 3.416552 2.921190 2.095385 1.084704 2.163033 15 C 4.189601 3.789648 2.837680 2.917977 3.474320 16 C 3.059939 2.728602 2.261969 2.908055 3.254621 17 C 2.726813 3.058763 2.975994 3.255835 2.907782 18 C 3.786509 4.188746 3.779637 3.476326 2.916176 19 H 3.371185 2.769058 2.505230 3.569786 4.106453 20 H 2.768005 3.369361 3.671682 4.108270 3.571796 21 O 4.443091 4.444470 3.616953 3.186772 3.184208 22 O 4.453315 5.108955 4.814128 4.317820 3.412982 23 O 5.107770 4.454253 3.309124 3.408156 4.310690 6 7 8 9 10 6 C 0.000000 7 H 3.789046 0.000000 8 H 3.330262 2.496361 0.000000 9 H 2.161105 4.201084 2.356233 0.000000 10 H 1.073990 4.845260 4.200942 2.496415 0.000000 11 H 2.121921 4.225550 4.897371 4.267730 2.446923 12 H 3.343330 2.446443 4.267424 4.897403 4.225708 13 H 2.095108 4.180934 2.879334 1.730717 2.568063 14 H 3.242769 2.568886 1.730592 2.878649 4.181422 15 C 3.777078 2.979059 2.429639 3.358896 4.464193 16 C 2.974632 2.638848 2.967120 3.469452 3.688565 17 C 2.259263 3.689829 3.470981 2.968178 2.636339 18 C 2.832380 4.467857 3.362690 2.428749 2.971898 19 H 3.671039 2.583316 3.697990 4.461885 4.414025 20 H 2.505337 4.413769 4.463801 3.701915 2.584623 21 O 3.612451 4.041658 2.661041 2.656890 4.035190 22 O 3.308011 5.580029 4.224011 2.696682 3.064873 23 O 4.808895 3.069037 2.689205 4.214867 5.574227 11 12 13 14 15 11 H 0.000000 12 H 2.449752 0.000000 13 H 3.765354 4.436469 0.000000 14 H 4.437470 3.766757 2.246565 0.000000 15 C 5.044807 4.456148 4.520304 3.912422 0.000000 16 C 3.768645 3.292660 4.296826 3.922581 1.481313 17 C 3.290289 3.767318 3.921628 4.298005 2.310360 18 C 4.451979 5.044142 3.909928 4.521862 2.289231 19 H 3.915855 2.975626 5.085928 4.464653 2.210369 20 H 2.973509 3.912945 4.465857 5.087759 3.306745 21 O 5.283694 5.285790 4.196456 4.198972 1.395698 22 O 4.999426 5.998618 4.223970 5.284071 3.416144 23 O 5.998256 5.002716 5.277093 4.219709 1.191170 16 17 18 19 20 16 C 0.000000 17 C 1.373153 0.000000 18 C 2.310518 1.481566 0.000000 19 H 1.063239 2.181875 3.307458 0.000000 20 H 2.181456 1.063296 2.210798 2.642916 0.000000 21 O 2.307947 2.307937 1.395464 3.279269 3.279041 22 O 3.476055 2.436004 1.191173 4.443626 2.812349 23 O 2.435867 3.476088 3.416303 2.812739 4.443666 21 22 23 21 O 0.000000 22 O 2.267247 0.000000 23 O 2.267219 4.478232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295298 0.704465 -0.653652 2 6 0 2.298659 -0.693219 -0.656782 3 6 0 1.375689 -1.361080 0.103939 4 6 0 0.944595 -0.781849 1.440261 5 6 0 0.940609 0.776980 1.443297 6 6 0 1.367906 1.364098 0.109103 7 1 0 1.248605 -2.421123 -0.012313 8 1 0 -0.005211 -1.183720 1.756471 9 1 0 -0.011074 1.172499 1.762002 10 1 0 1.235591 2.424108 -0.001910 11 1 0 2.846387 1.233501 -1.407337 12 1 0 2.852359 -1.216238 -1.412779 13 1 0 1.670577 1.121269 2.167963 14 1 0 1.675625 -1.125287 2.164298 15 6 0 -1.436773 -1.146007 -0.206270 16 6 0 -0.386141 -0.685856 -1.143672 17 6 0 -0.387379 0.687296 -1.141970 18 6 0 -1.438576 1.143220 -0.202738 19 1 0 -0.074650 -1.319826 -1.938361 20 1 0 -0.078335 1.323086 -1.936237 21 8 0 -1.963693 -0.002593 0.396167 22 8 0 -1.822673 2.236873 0.071644 23 8 0 -1.814034 -2.241351 0.070827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019498 0.9009687 0.6867506 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2936136727 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000423 -0.000069 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603584680 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214458 0.000136870 -0.000277889 2 6 0.000037646 -0.000076213 -0.000141148 3 6 -0.000044167 0.000098609 0.000242853 4 6 -0.000197798 -0.000086072 -0.000116671 5 6 -0.000152968 0.000097504 -0.000089301 6 6 -0.000177187 -0.000152731 0.000296744 7 1 0.000051494 0.000015566 -0.000037992 8 1 0.000231630 0.000058390 -0.000077673 9 1 0.000204510 -0.000040719 -0.000059432 10 1 0.000028135 0.000006869 -0.000079373 11 1 -0.000094957 -0.000043508 0.000073913 12 1 -0.000078049 0.000028163 0.000076260 13 1 -0.000009124 -0.000076009 0.000046539 14 1 -0.000031504 0.000068484 0.000022675 15 6 -0.000635081 -0.000103664 0.000595923 16 6 0.000045237 0.000036405 0.000008898 17 6 -0.000143489 -0.000040502 0.000212687 18 6 0.000420244 0.000146469 -0.000596308 19 1 0.000061913 -0.000138259 -0.000178776 20 1 0.000029781 0.000048009 -0.000050911 21 8 0.000315278 -0.000001480 -0.000024827 22 8 -0.000253997 0.000080994 0.000285170 23 8 0.000177995 -0.000063174 -0.000131359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635081 RMS 0.000186820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207673 RMS 0.000069361 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06302 0.00524 0.00568 0.00780 0.01366 Eigenvalues --- 0.01542 0.02010 0.02173 0.02189 0.02634 Eigenvalues --- 0.03036 0.03178 0.03759 0.03990 0.04157 Eigenvalues --- 0.04619 0.05029 0.05130 0.05304 0.05539 Eigenvalues --- 0.07157 0.07171 0.07529 0.07685 0.08128 Eigenvalues --- 0.08645 0.08840 0.09617 0.10195 0.10791 Eigenvalues --- 0.11627 0.12761 0.13153 0.14567 0.15449 Eigenvalues --- 0.15558 0.20131 0.23618 0.25016 0.26137 Eigenvalues --- 0.27207 0.30408 0.30993 0.31066 0.31158 Eigenvalues --- 0.31806 0.31985 0.32547 0.33152 0.33456 Eigenvalues --- 0.33595 0.33767 0.33998 0.34424 0.34533 Eigenvalues --- 0.36317 0.39322 0.40821 0.43015 0.43788 Eigenvalues --- 0.47983 0.94966 0.95699 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D84 D5 1 0.56647 0.56501 -0.16086 0.14082 -0.13292 R1 D44 D77 D75 R2 1 0.12744 0.12346 0.12323 -0.12296 -0.12128 RFO step: Lambda0=4.160519679D-08 Lambda=-1.27536429D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149772 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64125 0.00004 0.00000 -0.00048 -0.00048 2.64078 R2 2.58897 0.00010 0.00000 0.00025 0.00025 2.58922 R3 2.02793 0.00002 0.00000 0.00001 0.00001 2.02794 R4 2.58873 0.00010 0.00000 0.00037 0.00037 2.58910 R5 2.02797 0.00000 0.00000 -0.00003 -0.00003 2.02794 R6 2.87034 -0.00015 0.00000 -0.00023 -0.00023 2.87011 R7 2.02946 0.00003 0.00000 0.00006 0.00006 2.02952 R8 4.27450 -0.00005 0.00000 -0.00155 -0.00155 4.27295 R9 2.94578 0.00003 0.00000 0.00010 0.00010 2.94588 R10 2.03847 0.00021 0.00000 0.00048 0.00048 2.03895 R11 2.04979 0.00006 0.00000 0.00012 0.00012 2.04992 R12 2.87050 -0.00007 0.00000 -0.00032 -0.00032 2.87017 R13 2.03855 0.00018 0.00000 0.00041 0.00041 2.03895 R14 2.04975 0.00006 0.00000 0.00015 0.00015 2.04990 R15 2.02955 0.00001 0.00000 -0.00001 -0.00001 2.02953 R16 4.26939 0.00001 0.00000 0.00224 0.00224 4.27163 R17 2.79928 0.00004 0.00000 0.00007 0.00007 2.79935 R18 2.63749 -0.00004 0.00000 -0.00017 -0.00017 2.63731 R19 2.25098 -0.00003 0.00000 -0.00002 -0.00002 2.25096 R20 2.59488 -0.00014 0.00000 0.00005 0.00005 2.59493 R21 2.00923 0.00003 0.00000 0.00013 0.00013 2.00936 R22 2.79975 -0.00001 0.00000 -0.00021 -0.00021 2.79954 R23 2.00934 0.00000 0.00000 0.00005 0.00005 2.00938 R24 2.63705 0.00000 0.00000 -0.00001 -0.00001 2.63703 R25 2.25099 -0.00009 0.00000 -0.00002 -0.00002 2.25097 A1 2.07641 -0.00001 0.00000 0.00039 0.00039 2.07680 A2 2.08308 0.00003 0.00000 0.00054 0.00054 2.08362 A3 2.09587 0.00000 0.00000 -0.00019 -0.00019 2.09568 A4 2.07677 -0.00002 0.00000 0.00001 0.00001 2.07678 A5 2.08309 0.00002 0.00000 0.00053 0.00053 2.08362 A6 2.09580 0.00000 0.00000 -0.00009 -0.00009 2.09571 A7 2.08732 0.00003 0.00000 0.00010 0.00010 2.08743 A8 2.09536 -0.00001 0.00000 -0.00008 -0.00008 2.09528 A9 1.64382 0.00005 0.00000 0.00019 0.00019 1.64401 A10 2.02423 0.00001 0.00000 0.00007 0.00007 2.02431 A11 1.72173 -0.00014 0.00000 -0.00066 -0.00066 1.72107 A12 1.71406 0.00002 0.00000 0.00023 0.00023 1.71429 A13 1.96468 0.00004 0.00000 0.00028 0.00028 1.96496 A14 1.94521 -0.00008 0.00000 -0.00079 -0.00079 1.94442 A15 1.84963 -0.00001 0.00000 0.00018 0.00018 1.84982 A16 1.94951 0.00001 0.00000 -0.00042 -0.00042 1.94908 A17 1.89340 0.00001 0.00000 0.00068 0.00068 1.89409 A18 1.85437 0.00003 0.00000 0.00015 0.00015 1.85452 A19 1.96501 0.00001 0.00000 0.00004 0.00004 1.96506 A20 1.94924 0.00002 0.00000 -0.00030 -0.00030 1.94894 A21 1.89335 0.00001 0.00000 0.00071 0.00071 1.89406 A22 1.94545 -0.00006 0.00000 -0.00089 -0.00089 1.94455 A23 1.84919 0.00001 0.00000 0.00051 0.00051 1.84971 A24 1.85454 0.00002 0.00000 0.00003 0.00003 1.85457 A25 2.08671 0.00002 0.00000 0.00070 0.00070 2.08741 A26 2.09562 -0.00001 0.00000 -0.00026 -0.00026 2.09536 A27 1.64424 0.00005 0.00000 -0.00051 -0.00051 1.64373 A28 2.02374 0.00002 0.00000 0.00049 0.00049 2.02423 A29 1.72343 -0.00014 0.00000 -0.00178 -0.00178 1.72165 A30 1.71400 0.00000 0.00000 0.00003 0.00003 1.71403 A31 1.86129 0.00009 0.00000 0.00045 0.00045 1.86174 A32 2.28828 0.00002 0.00000 -0.00003 -0.00003 2.28825 A33 2.13336 -0.00011 0.00000 -0.00034 -0.00034 2.13302 A34 1.68169 -0.00011 0.00000 -0.00027 -0.00027 1.68142 A35 1.87395 0.00007 0.00000 0.00059 0.00059 1.87454 A36 1.57687 0.00004 0.00000 0.00206 0.00206 1.57893 A37 1.88516 -0.00001 0.00000 -0.00011 -0.00011 1.88505 A38 2.08926 0.00010 0.00000 0.00044 0.00044 2.08970 A39 2.21112 -0.00009 0.00000 -0.00149 -0.00149 2.20963 A40 1.87502 -0.00001 0.00000 -0.00047 -0.00047 1.87455 A41 1.67902 0.00005 0.00000 0.00120 0.00120 1.68022 A42 1.57951 0.00003 0.00000 0.00077 0.00077 1.58027 A43 1.88510 -0.00004 0.00000 -0.00003 -0.00003 1.88507 A44 2.21025 -0.00002 0.00000 -0.00078 -0.00078 2.20946 A45 2.08951 0.00003 0.00000 0.00016 0.00016 2.08966 A46 1.86126 0.00012 0.00000 0.00046 0.00046 1.86172 A47 2.28809 -0.00001 0.00000 -0.00001 -0.00002 2.28808 A48 2.13374 -0.00011 0.00000 -0.00052 -0.00052 2.13322 A49 1.92342 -0.00015 0.00000 -0.00013 -0.00014 1.92328 D1 -0.00126 0.00003 0.00000 0.00103 0.00103 -0.00023 D2 2.89078 0.00005 0.00000 0.00303 0.00303 2.89381 D3 -2.89194 -0.00004 0.00000 -0.00225 -0.00225 -2.89419 D4 0.00010 -0.00001 0.00000 -0.00025 -0.00025 -0.00015 D5 0.61216 -0.00009 0.00000 -0.00241 -0.00241 0.60975 D6 -2.95765 0.00001 0.00000 0.00016 0.00016 -2.95749 D7 -1.17737 0.00004 0.00000 -0.00016 -0.00016 -1.17754 D8 -2.78222 -0.00002 0.00000 0.00100 0.00100 -2.78122 D9 -0.06885 0.00008 0.00000 0.00357 0.00357 -0.06528 D10 1.71143 0.00011 0.00000 0.00325 0.00325 1.71468 D11 -0.61014 0.00004 0.00000 0.00041 0.00041 -0.60973 D12 2.95731 -0.00003 0.00000 0.00014 0.00014 2.95745 D13 1.17727 -0.00009 0.00000 -0.00023 -0.00023 1.17705 D14 2.78286 0.00001 0.00000 -0.00170 -0.00170 2.78116 D15 0.06713 -0.00006 0.00000 -0.00197 -0.00197 0.06516 D16 -1.71291 -0.00011 0.00000 -0.00233 -0.00233 -1.71524 D17 0.57403 -0.00004 0.00000 -0.00023 -0.00023 0.57380 D18 2.78022 -0.00006 0.00000 -0.00121 -0.00121 2.77901 D19 -1.49300 -0.00007 0.00000 -0.00133 -0.00133 -1.49432 D20 -2.97664 0.00002 0.00000 -0.00001 -0.00001 -2.97664 D21 -0.77044 0.00001 0.00000 -0.00099 -0.00099 -0.77143 D22 1.23953 0.00000 0.00000 -0.00110 -0.00110 1.23842 D23 -1.16887 -0.00003 0.00000 -0.00008 -0.00008 -1.16895 D24 1.03733 -0.00005 0.00000 -0.00106 -0.00106 1.03626 D25 3.04729 -0.00005 0.00000 -0.00118 -0.00118 3.04612 D26 -2.94776 0.00005 0.00000 -0.00033 -0.00033 -2.94809 D27 -1.00782 0.00001 0.00000 -0.00040 -0.00041 -1.00822 D28 1.24184 -0.00005 0.00000 -0.00102 -0.00102 1.24082 D29 -0.83945 0.00006 0.00000 -0.00030 -0.00030 -0.83975 D30 1.10049 0.00002 0.00000 -0.00037 -0.00037 1.10012 D31 -2.93303 -0.00004 0.00000 -0.00099 -0.00099 -2.93402 D32 1.22021 0.00004 0.00000 -0.00032 -0.00032 1.21988 D33 -3.12304 0.00000 0.00000 -0.00040 -0.00040 -3.12344 D34 -0.87338 -0.00006 0.00000 -0.00102 -0.00102 -0.87439 D35 0.00058 0.00001 0.00000 -0.00108 -0.00108 -0.00050 D36 2.20483 -0.00006 0.00000 -0.00249 -0.00249 2.20234 D37 -2.04019 -0.00002 0.00000 -0.00219 -0.00219 -2.04238 D38 -2.20330 0.00007 0.00000 0.00010 0.00010 -2.20321 D39 0.00094 0.00001 0.00000 -0.00131 -0.00131 -0.00037 D40 2.03911 0.00005 0.00000 -0.00101 -0.00101 2.03810 D41 2.04174 0.00002 0.00000 -0.00026 -0.00026 2.04148 D42 -2.03720 -0.00005 0.00000 -0.00167 -0.00167 -2.03887 D43 0.00097 -0.00001 0.00000 -0.00137 -0.00137 -0.00040 D44 -0.57547 0.00005 0.00000 0.00243 0.00243 -0.57304 D45 2.97727 -0.00003 0.00000 0.00015 0.00015 2.97742 D46 1.16879 0.00004 0.00000 0.00094 0.00093 1.16973 D47 -2.78176 0.00007 0.00000 0.00352 0.00352 -2.77824 D48 0.77099 -0.00001 0.00000 0.00124 0.00123 0.77222 D49 -1.03749 0.00006 0.00000 0.00202 0.00202 -1.03547 D50 1.49139 0.00008 0.00000 0.00364 0.00364 1.49503 D51 -1.23905 0.00000 0.00000 0.00136 0.00135 -1.23770 D52 -3.04753 0.00006 0.00000 0.00214 0.00214 -3.04539 D53 1.01163 -0.00002 0.00000 -0.00074 -0.00074 1.01088 D54 2.95075 -0.00005 0.00000 -0.00043 -0.00043 2.95032 D55 -1.23845 -0.00001 0.00000 -0.00009 -0.00009 -1.23854 D56 -1.09645 -0.00003 0.00000 -0.00103 -0.00103 -1.09748 D57 0.84267 -0.00005 0.00000 -0.00072 -0.00072 0.84195 D58 2.93666 -0.00002 0.00000 -0.00037 -0.00037 2.93629 D59 3.12719 -0.00002 0.00000 -0.00111 -0.00111 3.12607 D60 -1.21687 -0.00004 0.00000 -0.00080 -0.00080 -1.21768 D61 0.87711 -0.00001 0.00000 -0.00046 -0.00046 0.87665 D62 1.85702 0.00016 0.00000 0.00379 0.00379 1.86081 D63 -0.07355 0.00013 0.00000 0.00329 0.00329 -0.07026 D64 -2.78475 0.00016 0.00000 0.00609 0.00609 -2.77866 D65 -1.26018 -0.00008 0.00000 -0.00010 -0.00010 -1.26027 D66 3.09244 -0.00011 0.00000 -0.00060 -0.00060 3.09184 D67 0.38124 -0.00008 0.00000 0.00220 0.00220 0.38345 D68 0.12194 -0.00010 0.00000 -0.00482 -0.00482 0.11713 D69 -3.04139 0.00012 0.00000 -0.00135 -0.00135 -3.04274 D70 -0.00210 0.00001 0.00000 0.00062 0.00062 -0.00149 D71 -1.79585 -0.00003 0.00000 -0.00053 -0.00053 -1.79638 D72 1.81608 0.00003 0.00000 0.00085 0.00085 1.81693 D73 1.79424 -0.00009 0.00000 0.00051 0.00051 1.79474 D74 0.00049 -0.00012 0.00000 -0.00064 -0.00064 -0.00015 D75 -2.67077 -0.00007 0.00000 0.00074 0.00074 -2.67003 D76 -1.81627 -0.00006 0.00000 -0.00189 -0.00189 -1.81816 D77 2.67317 -0.00009 0.00000 -0.00304 -0.00304 2.67013 D78 0.00191 -0.00004 0.00000 -0.00166 -0.00166 0.00025 D79 -1.85792 0.00008 0.00000 -0.00219 -0.00219 -1.86011 D80 1.26845 -0.00013 0.00000 -0.00727 -0.00727 1.26118 D81 0.07275 0.00007 0.00000 -0.00223 -0.00223 0.07052 D82 -3.08406 -0.00013 0.00000 -0.00731 -0.00731 -3.09138 D83 2.78230 0.00001 0.00000 -0.00380 -0.00380 2.77850 D84 -0.37452 -0.00019 0.00000 -0.00888 -0.00888 -0.38339 D85 -0.12164 0.00003 0.00000 0.00443 0.00443 -0.11721 D86 3.03352 0.00021 0.00000 0.00895 0.00895 3.04247 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009476 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-6.355800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328802 -0.692448 -0.615763 2 6 0 -2.325381 0.704988 -0.615695 3 6 0 -1.386476 1.366700 0.131127 4 6 0 -0.935543 0.782186 1.458434 5 6 0 -0.938866 -0.776701 1.458107 6 6 0 -1.392941 -1.358876 0.130805 7 1 0 -1.256323 2.426435 0.015174 8 1 0 0.022132 1.178577 1.758274 9 1 0 0.017276 -1.177154 1.757445 10 1 0 -1.267985 -2.419238 0.014793 11 1 0 -2.896465 -1.217551 -1.359840 12 1 0 -2.890356 1.232938 -1.359809 13 1 0 -1.656289 -1.119913 2.195816 14 1 0 -1.651795 1.128175 2.195998 15 6 0 1.418553 1.139471 -0.225148 16 6 0 0.350687 0.685902 -1.146201 17 6 0 0.346199 -0.687270 -1.147463 18 6 0 1.411278 -1.149557 -0.227354 19 1 0 0.030361 1.321681 -1.936008 20 1 0 0.021885 -1.319358 -1.938623 21 8 0 1.953711 -0.007414 0.363049 22 8 0 1.791056 -2.245711 0.042985 23 8 0 1.805316 2.232550 0.047711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397440 0.000000 3 C 2.384516 1.370092 0.000000 4 C 2.901381 2.497924 1.518796 0.000000 5 C 2.497991 2.901462 2.560352 1.558890 0.000000 6 C 1.370156 2.384584 2.725584 2.560461 1.518830 7 H 3.357934 2.122325 1.073975 2.211211 3.527452 8 H 3.829318 3.372067 2.160364 1.078968 2.199257 9 H 3.372112 3.829137 3.329658 2.199155 1.078968 10 H 2.122436 3.358033 3.789578 3.527567 2.211199 11 H 1.073138 2.139169 3.343861 3.973265 3.459389 12 H 2.139172 1.073142 2.121895 3.459331 3.973364 13 H 2.922324 3.417973 3.243299 2.163605 1.084760 14 H 3.417457 2.922058 2.095467 1.084770 2.163633 15 C 4.189413 3.789241 2.836680 2.916140 3.473109 16 C 3.059555 2.728213 2.261148 2.906508 3.253395 17 C 2.727336 3.059167 2.975861 3.254668 2.906611 18 C 3.787877 4.189602 3.779879 3.475785 2.915986 19 H 3.371263 2.770029 2.506492 3.570191 4.106413 20 H 2.769243 3.370130 3.671820 4.107695 3.571456 21 O 4.446039 4.447031 3.619230 3.189220 3.187154 22 O 4.451944 5.107400 4.811860 4.313467 3.407790 23 O 5.107518 4.453787 3.308200 3.406759 4.309912 6 7 8 9 10 6 C 0.000000 7 H 3.789540 0.000000 8 H 3.330129 2.495995 0.000000 9 H 2.160484 4.200406 2.355736 0.000000 10 H 1.073983 4.845686 4.201000 2.496298 0.000000 11 H 2.121928 4.226034 4.897170 4.267199 2.446551 12 H 3.343902 2.446442 4.267081 4.896952 4.226110 13 H 2.095406 4.182315 2.879514 1.730973 2.568246 14 H 3.243063 2.568632 1.730946 2.879700 4.181998 15 C 3.777955 2.978086 2.426001 3.355742 4.465363 16 C 2.975249 2.638319 2.964229 3.466021 3.689160 17 C 2.260450 3.689845 3.468387 2.964231 2.637450 18 C 2.834738 4.467956 3.360454 2.425578 2.974757 19 H 3.671906 2.585178 3.697061 4.459366 4.414272 20 H 2.507155 4.413854 4.461696 3.698806 2.586375 21 O 3.616693 4.043384 2.661620 2.657519 4.039493 22 O 3.306361 5.578193 4.218656 2.688397 3.064089 23 O 4.809792 3.067945 2.686378 4.212642 5.575427 11 12 13 14 15 11 H 0.000000 12 H 2.450497 0.000000 13 H 3.766996 4.438615 0.000000 14 H 4.437975 3.766799 2.248093 0.000000 15 C 5.046035 4.456781 4.518909 3.910130 0.000000 16 C 3.769984 3.293818 4.296278 3.921204 1.481351 17 C 3.292594 3.769294 3.921053 4.297273 2.310323 18 C 4.454638 5.046067 3.909296 4.521406 2.289040 19 H 3.917395 2.978333 5.087056 4.465486 2.210729 20 H 2.976932 3.915404 4.466502 5.087900 3.306437 21 O 5.287437 5.288828 4.198665 4.201064 1.395605 22 O 4.999788 5.998704 4.217379 5.279375 3.416154 23 O 5.999262 5.002967 5.275990 4.217393 1.191159 16 17 18 19 20 16 C 0.000000 17 C 1.373180 0.000000 18 C 2.310421 1.481453 0.000000 19 H 1.063305 2.181156 3.306576 0.000000 20 H 2.181081 1.063320 2.210812 2.641055 0.000000 21 O 2.308291 2.308234 1.395457 3.278938 3.278848 22 O 3.476087 2.435881 1.191163 4.443281 2.813337 23 O 2.435876 3.476034 3.416075 2.813412 4.443220 21 22 23 21 O 0.000000 22 O 2.266908 0.000000 23 O 2.266913 4.478286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296696 0.701541 -0.653568 2 6 0 2.298575 -0.695897 -0.655249 3 6 0 1.374235 -1.362101 0.105617 4 6 0 0.942349 -0.780943 1.440709 5 6 0 0.939755 0.777945 1.442341 6 6 0 1.370360 1.363478 0.108709 7 1 0 1.246265 -2.422181 -0.009610 8 1 0 -0.008905 -1.181350 1.755292 9 1 0 -0.012995 1.174382 1.757426 10 1 0 1.239547 2.423498 -0.003924 11 1 0 2.850406 1.229719 -1.405936 12 1 0 2.853589 -1.220774 -1.408971 13 1 0 1.667565 1.122981 2.168942 14 1 0 1.671598 -1.125107 2.166294 15 6 0 -1.436969 -1.145127 -0.205525 16 6 0 -0.385679 -0.686359 -1.142928 17 6 0 -0.386418 0.686820 -1.142489 18 6 0 -1.438409 1.143912 -0.204893 19 1 0 -0.075602 -1.319941 -1.938569 20 1 0 -0.077182 1.321113 -1.937911 21 8 0 -1.967007 -0.001015 0.392623 22 8 0 -1.817973 2.238278 0.072891 23 8 0 -1.815177 -2.240007 0.072064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021874 0.9010623 0.6867086 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3091599203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000322 0.000268 0.000455 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591117 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056169 -0.000127757 0.000026628 2 6 0.000051040 0.000109856 0.000012835 3 6 -0.000037645 -0.000015614 -0.000013449 4 6 -0.000005232 -0.000039549 -0.000010222 5 6 0.000006813 0.000038443 -0.000003666 6 6 -0.000061533 0.000032997 -0.000055565 7 1 0.000027959 -0.000001196 -0.000009424 8 1 0.000009300 0.000003785 -0.000001975 9 1 -0.000003852 -0.000004959 0.000002069 10 1 0.000018919 0.000005861 -0.000011344 11 1 -0.000015185 0.000001152 -0.000003116 12 1 -0.000014909 -0.000005638 -0.000000712 13 1 0.000000088 -0.000002174 0.000008618 14 1 -0.000005114 -0.000000046 0.000001962 15 6 -0.000007579 -0.000024575 0.000061122 16 6 -0.000035862 -0.000012643 0.000000009 17 6 -0.000011020 0.000023041 0.000044348 18 6 0.000010844 0.000007391 -0.000032502 19 1 0.000001346 -0.000008820 -0.000013177 20 1 -0.000022741 -0.000004975 0.000014973 21 8 0.000001542 0.000021728 -0.000009264 22 8 0.000015568 -0.000014985 0.000004790 23 8 0.000021085 0.000018677 -0.000012939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127757 RMS 0.000030200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079840 RMS 0.000012270 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06070 0.00492 0.00689 0.00856 0.01307 Eigenvalues --- 0.01629 0.01964 0.02059 0.02178 0.02644 Eigenvalues --- 0.03054 0.03188 0.03760 0.03919 0.04215 Eigenvalues --- 0.04710 0.04999 0.05124 0.05315 0.05561 Eigenvalues --- 0.07159 0.07184 0.07533 0.07657 0.08133 Eigenvalues --- 0.08647 0.08838 0.09676 0.10219 0.10821 Eigenvalues --- 0.11654 0.12768 0.13318 0.14583 0.15425 Eigenvalues --- 0.15566 0.20134 0.23639 0.25017 0.26136 Eigenvalues --- 0.27166 0.30413 0.30993 0.31071 0.31160 Eigenvalues --- 0.31810 0.32027 0.32571 0.33181 0.33456 Eigenvalues --- 0.33602 0.33767 0.34028 0.34426 0.34615 Eigenvalues --- 0.36408 0.39332 0.40838 0.43022 0.43869 Eigenvalues --- 0.47804 0.94967 0.95773 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D84 D5 1 0.57084 0.56636 -0.16082 0.14248 -0.13589 R1 D44 D11 R2 R4 1 0.12804 0.12727 0.12471 -0.12440 -0.12131 RFO step: Lambda0=3.098011778D-10 Lambda=-1.84187296D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030279 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64078 0.00008 0.00000 0.00020 0.00020 2.64098 R2 2.58922 -0.00007 0.00000 -0.00013 -0.00013 2.58909 R3 2.02794 0.00001 0.00000 0.00001 0.00001 2.02795 R4 2.58910 -0.00004 0.00000 -0.00003 -0.00003 2.58907 R5 2.02794 0.00001 0.00000 0.00001 0.00001 2.02795 R6 2.87011 0.00000 0.00000 0.00003 0.00003 2.87014 R7 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R8 4.27295 -0.00003 0.00000 -0.00079 -0.00079 4.27216 R9 2.94588 -0.00002 0.00000 -0.00011 -0.00011 2.94577 R10 2.03895 0.00001 0.00000 0.00001 0.00001 2.03896 R11 2.04992 0.00000 0.00000 -0.00001 -0.00001 2.04991 R12 2.87017 0.00001 0.00000 -0.00001 -0.00001 2.87016 R13 2.03895 0.00000 0.00000 -0.00002 -0.00002 2.03894 R14 2.04990 0.00001 0.00000 0.00001 0.00001 2.04991 R15 2.02953 0.00000 0.00000 -0.00002 -0.00002 2.02951 R16 4.27163 -0.00003 0.00000 0.00049 0.00049 4.27212 R17 2.79935 0.00003 0.00000 0.00011 0.00011 2.79946 R18 2.63731 -0.00003 0.00000 -0.00006 -0.00006 2.63725 R19 2.25096 0.00002 0.00000 0.00001 0.00001 2.25097 R20 2.59493 -0.00001 0.00000 -0.00010 -0.00010 2.59484 R21 2.00936 0.00000 0.00000 0.00000 0.00000 2.00935 R22 2.79954 0.00001 0.00000 -0.00002 -0.00002 2.79952 R23 2.00938 0.00000 0.00000 -0.00003 -0.00003 2.00936 R24 2.63703 0.00001 0.00000 0.00004 0.00004 2.63708 R25 2.25097 0.00002 0.00000 0.00001 0.00001 2.25098 A1 2.07680 -0.00001 0.00000 -0.00001 -0.00001 2.07679 A2 2.08362 0.00000 0.00000 -0.00007 -0.00007 2.08355 A3 2.09568 0.00001 0.00000 0.00014 0.00014 2.09582 A4 2.07678 0.00000 0.00000 -0.00005 -0.00005 2.07674 A5 2.08362 -0.00001 0.00000 -0.00009 -0.00009 2.08353 A6 2.09571 0.00001 0.00000 0.00016 0.00016 2.09587 A7 2.08743 0.00000 0.00000 -0.00007 -0.00007 2.08735 A8 2.09528 0.00000 0.00000 0.00016 0.00016 2.09544 A9 1.64401 0.00000 0.00000 0.00009 0.00009 1.64409 A10 2.02431 0.00000 0.00000 -0.00006 -0.00006 2.02424 A11 1.72107 0.00000 0.00000 0.00017 0.00017 1.72124 A12 1.71429 -0.00001 0.00000 -0.00031 -0.00031 1.71397 A13 1.96496 0.00000 0.00000 0.00005 0.00005 1.96501 A14 1.94442 0.00000 0.00000 0.00001 0.00001 1.94443 A15 1.84982 0.00000 0.00000 -0.00004 -0.00004 1.84978 A16 1.94908 0.00000 0.00000 0.00000 0.00000 1.94909 A17 1.89409 0.00000 0.00000 -0.00002 -0.00002 1.89407 A18 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85451 A19 1.96506 0.00000 0.00000 -0.00001 -0.00001 1.96504 A20 1.94894 0.00000 0.00000 0.00008 0.00008 1.94902 A21 1.89406 0.00000 0.00000 -0.00002 -0.00002 1.89404 A22 1.94455 0.00000 0.00000 -0.00001 -0.00001 1.94455 A23 1.84971 0.00000 0.00000 0.00002 0.00002 1.84973 A24 1.85457 0.00000 0.00000 -0.00006 -0.00006 1.85451 A25 2.08741 0.00000 0.00000 0.00001 0.00001 2.08742 A26 2.09536 0.00000 0.00000 0.00011 0.00011 2.09547 A27 1.64373 0.00001 0.00000 -0.00004 -0.00004 1.64369 A28 2.02423 0.00000 0.00000 0.00003 0.00003 2.02426 A29 1.72165 -0.00001 0.00000 -0.00010 -0.00010 1.72155 A30 1.71403 0.00000 0.00000 -0.00022 -0.00022 1.71380 A31 1.86174 0.00000 0.00000 0.00000 0.00000 1.86175 A32 2.28825 0.00000 0.00000 -0.00002 -0.00002 2.28823 A33 2.13302 0.00000 0.00000 0.00002 0.00002 2.13304 A34 1.68142 0.00000 0.00000 -0.00009 -0.00009 1.68132 A35 1.87454 0.00000 0.00000 0.00012 0.00012 1.87466 A36 1.57893 0.00000 0.00000 -0.00004 -0.00004 1.57889 A37 1.88505 0.00000 0.00000 -0.00002 -0.00002 1.88504 A38 2.08970 0.00000 0.00000 0.00007 0.00007 2.08977 A39 2.20963 0.00000 0.00000 -0.00005 -0.00005 2.20958 A40 1.87455 0.00001 0.00000 -0.00008 -0.00008 1.87447 A41 1.68022 0.00002 0.00000 0.00035 0.00035 1.68057 A42 1.58027 -0.00002 0.00000 -0.00058 -0.00058 1.57969 A43 1.88507 -0.00001 0.00000 0.00002 0.00002 1.88509 A44 2.20946 0.00000 0.00000 0.00012 0.00012 2.20958 A45 2.08966 0.00000 0.00000 0.00006 0.00006 2.08972 A46 1.86172 0.00000 0.00000 0.00001 0.00001 1.86173 A47 2.28808 0.00001 0.00000 0.00005 0.00005 2.28812 A48 2.13322 -0.00001 0.00000 -0.00006 -0.00006 2.13316 A49 1.92328 0.00000 0.00000 -0.00003 -0.00003 1.92325 D1 -0.00023 0.00000 0.00000 0.00020 0.00020 -0.00003 D2 2.89381 0.00000 0.00000 0.00033 0.00033 2.89414 D3 -2.89419 0.00000 0.00000 -0.00009 -0.00009 -2.89428 D4 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D5 0.60975 0.00000 0.00000 -0.00004 -0.00004 0.60971 D6 -2.95749 0.00001 0.00000 0.00037 0.00037 -2.95712 D7 -1.17754 0.00001 0.00000 0.00011 0.00011 -1.17743 D8 -2.78122 0.00000 0.00000 0.00022 0.00022 -2.78100 D9 -0.06528 0.00001 0.00000 0.00063 0.00063 -0.06465 D10 1.71468 0.00001 0.00000 0.00036 0.00036 1.71504 D11 -0.60973 0.00000 0.00000 -0.00019 -0.00019 -0.60992 D12 2.95745 -0.00001 0.00000 -0.00023 -0.00023 2.95722 D13 1.17705 0.00000 0.00000 0.00005 0.00005 1.17709 D14 2.78116 0.00000 0.00000 -0.00028 -0.00028 2.78088 D15 0.06516 -0.00001 0.00000 -0.00033 -0.00033 0.06483 D16 -1.71524 0.00000 0.00000 -0.00005 -0.00005 -1.71529 D17 0.57380 0.00000 0.00000 0.00006 0.00006 0.57386 D18 2.77901 0.00000 0.00000 0.00011 0.00011 2.77912 D19 -1.49432 0.00000 0.00000 0.00008 0.00008 -1.49424 D20 -2.97664 0.00001 0.00000 0.00016 0.00016 -2.97648 D21 -0.77143 0.00001 0.00000 0.00021 0.00021 -0.77122 D22 1.23842 0.00001 0.00000 0.00018 0.00018 1.23861 D23 -1.16895 0.00000 0.00000 -0.00012 -0.00012 -1.16907 D24 1.03626 0.00000 0.00000 -0.00007 -0.00007 1.03619 D25 3.04612 0.00000 0.00000 -0.00010 -0.00010 3.04602 D26 -2.94809 -0.00001 0.00000 -0.00031 -0.00031 -2.94840 D27 -1.00822 0.00000 0.00000 -0.00033 -0.00033 -1.00856 D28 1.24082 -0.00001 0.00000 -0.00037 -0.00037 1.24045 D29 -0.83975 -0.00001 0.00000 -0.00034 -0.00034 -0.84008 D30 1.10012 -0.00001 0.00000 -0.00036 -0.00036 1.09976 D31 -2.93402 -0.00001 0.00000 -0.00039 -0.00039 -2.93442 D32 1.21988 -0.00001 0.00000 -0.00044 -0.00044 1.21944 D33 -3.12344 -0.00001 0.00000 -0.00046 -0.00046 -3.12390 D34 -0.87439 -0.00001 0.00000 -0.00050 -0.00050 -0.87489 D35 -0.00050 0.00000 0.00000 0.00006 0.00006 -0.00044 D36 2.20234 0.00000 0.00000 0.00011 0.00011 2.20245 D37 -2.04238 -0.00001 0.00000 0.00006 0.00006 -2.04232 D38 -2.20321 0.00000 0.00000 0.00002 0.00002 -2.20319 D39 -0.00037 0.00000 0.00000 0.00006 0.00006 -0.00031 D40 2.03810 0.00000 0.00000 0.00001 0.00001 2.03811 D41 2.04148 0.00000 0.00000 0.00003 0.00003 2.04151 D42 -2.03887 0.00000 0.00000 0.00008 0.00008 -2.03879 D43 -0.00040 0.00000 0.00000 0.00003 0.00003 -0.00037 D44 -0.57304 0.00000 0.00000 -0.00011 -0.00011 -0.57315 D45 2.97742 -0.00001 0.00000 -0.00052 -0.00052 2.97690 D46 1.16973 0.00000 0.00000 -0.00021 -0.00021 1.16951 D47 -2.77824 0.00000 0.00000 -0.00020 -0.00020 -2.77844 D48 0.77222 -0.00001 0.00000 -0.00061 -0.00061 0.77161 D49 -1.03547 0.00000 0.00000 -0.00030 -0.00030 -1.03578 D50 1.49503 0.00000 0.00000 -0.00013 -0.00013 1.49490 D51 -1.23770 -0.00001 0.00000 -0.00054 -0.00054 -1.23824 D52 -3.04539 0.00000 0.00000 -0.00024 -0.00024 -3.04563 D53 1.01088 0.00000 0.00000 -0.00030 -0.00030 1.01059 D54 2.95032 0.00001 0.00000 -0.00017 -0.00017 2.95015 D55 -1.23854 0.00000 0.00000 -0.00016 -0.00016 -1.23870 D56 -1.09748 0.00000 0.00000 -0.00028 -0.00028 -1.09776 D57 0.84195 0.00000 0.00000 -0.00015 -0.00015 0.84180 D58 2.93629 0.00000 0.00000 -0.00015 -0.00015 2.93614 D59 3.12607 0.00000 0.00000 -0.00023 -0.00023 3.12584 D60 -1.21768 0.00000 0.00000 -0.00010 -0.00010 -1.21778 D61 0.87665 0.00000 0.00000 -0.00009 -0.00009 0.87656 D62 1.86081 0.00001 0.00000 0.00007 0.00007 1.86087 D63 -0.07026 0.00001 0.00000 -0.00003 -0.00003 -0.07029 D64 -2.77866 0.00001 0.00000 -0.00002 -0.00002 -2.77868 D65 -1.26027 -0.00001 0.00000 -0.00055 -0.00055 -1.26082 D66 3.09184 -0.00001 0.00000 -0.00064 -0.00064 3.09120 D67 0.38345 -0.00001 0.00000 -0.00064 -0.00064 0.38280 D68 0.11713 0.00000 0.00000 0.00011 0.00011 0.11724 D69 -3.04274 0.00001 0.00000 0.00066 0.00066 -3.04207 D70 -0.00149 0.00001 0.00000 0.00036 0.00036 -0.00113 D71 -1.79638 -0.00002 0.00000 -0.00001 -0.00001 -1.79639 D72 1.81693 -0.00001 0.00000 -0.00044 -0.00044 1.81649 D73 1.79474 0.00001 0.00000 0.00030 0.00030 1.79504 D74 -0.00015 -0.00001 0.00000 -0.00007 -0.00007 -0.00022 D75 -2.67003 0.00000 0.00000 -0.00050 -0.00050 -2.67052 D76 -1.81816 0.00001 0.00000 0.00033 0.00033 -1.81783 D77 2.67013 -0.00002 0.00000 -0.00003 -0.00003 2.67009 D78 0.00025 -0.00001 0.00000 -0.00046 -0.00046 -0.00021 D79 -1.86011 0.00000 0.00000 0.00008 0.00008 -1.86002 D80 1.26118 0.00000 0.00000 -0.00001 -0.00001 1.26117 D81 0.07052 0.00001 0.00000 0.00014 0.00014 0.07066 D82 -3.09138 0.00001 0.00000 0.00004 0.00004 -3.09134 D83 2.77850 0.00000 0.00000 0.00055 0.00055 2.77906 D84 -0.38339 0.00000 0.00000 0.00046 0.00046 -0.38294 D85 -0.11721 0.00000 0.00000 -0.00015 -0.00015 -0.11737 D86 3.04247 0.00000 0.00000 -0.00007 -0.00007 3.04240 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-9.193957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3702 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0731 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3701 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0731 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R7 R(3,7) 1.074 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2611 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5589 -DE/DX = 0.0 ! ! R10 R(4,8) 1.079 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0848 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5188 -DE/DX = 0.0 ! ! R13 R(5,9) 1.079 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0848 -DE/DX = 0.0 ! ! R15 R(6,10) 1.074 -DE/DX = 0.0 ! ! R16 R(6,17) 2.2604 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4814 -DE/DX = 0.0 ! ! R18 R(15,21) 1.3956 -DE/DX = 0.0 ! ! R19 R(15,23) 1.1912 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3732 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4815 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0633 -DE/DX = 0.0 ! ! R24 R(18,21) 1.3955 -DE/DX = 0.0 ! ! R25 R(18,22) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9921 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.3829 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0734 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.991 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3828 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.0754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6008 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.0505 -DE/DX = 0.0 ! ! A9 A(2,3,16) 94.1947 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.9843 -DE/DX = 0.0 ! ! A11 A(4,3,16) 98.6099 -DE/DX = 0.0 ! ! A12 A(7,3,16) 98.2214 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.584 -DE/DX = 0.0 ! ! A14 A(3,4,8) 111.4073 -DE/DX = 0.0 ! ! A15 A(3,4,14) 105.9867 -DE/DX = 0.0 ! ! A16 A(5,4,8) 111.6743 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.5231 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.256 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.5894 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.6661 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.5215 -DE/DX = 0.0 ! ! A22 A(6,5,9) 111.4146 -DE/DX = 0.0 ! ! A23 A(6,5,13) 105.9804 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.259 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.5995 -DE/DX = 0.0 ! ! A26 A(1,6,10) 120.055 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.1791 -DE/DX = 0.0 ! ! A28 A(5,6,10) 115.9801 -DE/DX = 0.0 ! ! A29 A(5,6,17) 98.6433 -DE/DX = 0.0 ! ! A30 A(10,6,17) 98.2066 -DE/DX = 0.0 ! ! A31 A(16,15,21) 106.67 -DE/DX = 0.0 ! ! A32 A(16,15,23) 131.1069 -DE/DX = 0.0 ! ! A33 A(21,15,23) 122.2128 -DE/DX = 0.0 ! ! A34 A(3,16,15) 96.3382 -DE/DX = 0.0 ! ! A35 A(3,16,17) 107.403 -DE/DX = 0.0 ! ! A36 A(3,16,19) 90.4658 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.0057 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.731 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.6022 -DE/DX = 0.0 ! ! A40 A(6,17,16) 107.4039 -DE/DX = 0.0 ! ! A41 A(6,17,18) 96.2695 -DE/DX = 0.0 ! ! A42 A(6,17,20) 90.5428 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.0066 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.5929 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.729 -DE/DX = 0.0 ! ! A46 A(17,18,21) 106.6685 -DE/DX = 0.0 ! ! A47 A(17,18,22) 131.0972 -DE/DX = 0.0 ! ! A48 A(21,18,22) 122.2243 -DE/DX = 0.0 ! ! A49 A(15,21,18) 110.1961 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0132 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 165.8031 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -165.825 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0087 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.9361 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -169.4519 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -67.468 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -159.3521 -DE/DX = 0.0 ! ! D9 D(11,1,6,10) -3.7401 -DE/DX = 0.0 ! ! D10 D(11,1,6,17) 98.2437 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.9351 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.4494 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 67.4397 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 159.3489 -DE/DX = 0.0 ! ! D15 D(12,2,3,7) 3.7334 -DE/DX = 0.0 ! ! D16 D(12,2,3,16) -98.2763 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.8761 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 159.2254 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -85.6185 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -170.5491 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -44.1997 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 70.9564 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -66.9758 -DE/DX = 0.0 ! ! D24 D(16,3,4,8) 59.3736 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 174.5297 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -168.9132 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -57.767 -DE/DX = 0.0 ! ! D28 D(2,3,16,19) 71.0936 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -48.1139 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 63.0322 -DE/DX = 0.0 ! ! D31 D(4,3,16,19) -168.1072 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) 69.8941 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) -178.9598 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) -50.0991 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0287 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 126.1847 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -117.0198 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -126.2344 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) -0.0211 -DE/DX = 0.0 ! ! D40 D(8,4,5,13) 116.7745 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 116.968 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -116.8187 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0231 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.8329 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) 170.5935 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 67.0203 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) -159.1814 -DE/DX = 0.0 ! ! D48 D(9,5,6,10) 44.245 -DE/DX = 0.0 ! ! D49 D(9,5,6,17) -59.3282 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 85.6587 -DE/DX = 0.0 ! ! D51 D(13,5,6,10) -70.9148 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -174.488 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 57.9194 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) 169.0407 -DE/DX = 0.0 ! ! D55 D(1,6,17,20) -70.9629 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -62.8809 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 48.2404 -DE/DX = 0.0 ! ! D58 D(5,6,17,20) 168.2368 -DE/DX = 0.0 ! ! D59 D(10,6,17,16) 179.1109 -DE/DX = 0.0 ! ! D60 D(10,6,17,18) -69.7678 -DE/DX = 0.0 ! ! D61 D(10,6,17,20) 50.2286 -DE/DX = 0.0 ! ! D62 D(21,15,16,3) 106.6165 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) -4.0257 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) -159.2055 -DE/DX = 0.0 ! ! D65 D(23,15,16,3) -72.2082 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) 177.1496 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) 21.9698 -DE/DX = 0.0 ! ! D68 D(16,15,21,18) 6.7108 -DE/DX = 0.0 ! ! D69 D(23,15,21,18) -174.3359 -DE/DX = 0.0 ! ! D70 D(3,16,17,6) -0.0851 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) -102.925 -DE/DX = 0.0 ! ! D72 D(3,16,17,20) 104.1025 -DE/DX = 0.0 ! ! D73 D(15,16,17,6) 102.8312 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0087 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -152.9812 -DE/DX = 0.0 ! ! D76 D(19,16,17,6) -104.1731 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 152.987 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0145 -DE/DX = 0.0 ! ! D79 D(6,17,18,21) -106.5762 -DE/DX = 0.0 ! ! D80 D(6,17,18,22) 72.2606 -DE/DX = 0.0 ! ! D81 D(16,17,18,21) 4.0404 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) -177.1228 -DE/DX = 0.0 ! ! D83 D(20,17,18,21) 159.1965 -DE/DX = 0.0 ! ! D84 D(20,17,18,22) -21.9668 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) -6.7157 -DE/DX = 0.0 ! ! D86 D(22,18,21,15) 174.3205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328802 -0.692448 -0.615763 2 6 0 -2.325381 0.704988 -0.615695 3 6 0 -1.386476 1.366700 0.131127 4 6 0 -0.935543 0.782186 1.458434 5 6 0 -0.938866 -0.776701 1.458107 6 6 0 -1.392941 -1.358876 0.130805 7 1 0 -1.256323 2.426435 0.015174 8 1 0 0.022132 1.178577 1.758274 9 1 0 0.017276 -1.177154 1.757445 10 1 0 -1.267985 -2.419238 0.014793 11 1 0 -2.896465 -1.217551 -1.359840 12 1 0 -2.890356 1.232938 -1.359809 13 1 0 -1.656289 -1.119913 2.195816 14 1 0 -1.651795 1.128175 2.195998 15 6 0 1.418553 1.139471 -0.225148 16 6 0 0.350687 0.685902 -1.146201 17 6 0 0.346199 -0.687270 -1.147463 18 6 0 1.411278 -1.149557 -0.227354 19 1 0 0.030361 1.321681 -1.936008 20 1 0 0.021885 -1.319358 -1.938623 21 8 0 1.953711 -0.007414 0.363049 22 8 0 1.791056 -2.245711 0.042985 23 8 0 1.805316 2.232550 0.047711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397440 0.000000 3 C 2.384516 1.370092 0.000000 4 C 2.901381 2.497924 1.518796 0.000000 5 C 2.497991 2.901462 2.560352 1.558890 0.000000 6 C 1.370156 2.384584 2.725584 2.560461 1.518830 7 H 3.357934 2.122325 1.073975 2.211211 3.527452 8 H 3.829318 3.372067 2.160364 1.078968 2.199257 9 H 3.372112 3.829137 3.329658 2.199155 1.078968 10 H 2.122436 3.358033 3.789578 3.527567 2.211199 11 H 1.073138 2.139169 3.343861 3.973265 3.459389 12 H 2.139172 1.073142 2.121895 3.459331 3.973364 13 H 2.922324 3.417973 3.243299 2.163605 1.084760 14 H 3.417457 2.922058 2.095467 1.084770 2.163633 15 C 4.189413 3.789241 2.836680 2.916140 3.473109 16 C 3.059555 2.728213 2.261148 2.906508 3.253395 17 C 2.727336 3.059167 2.975861 3.254668 2.906611 18 C 3.787877 4.189602 3.779879 3.475785 2.915986 19 H 3.371263 2.770029 2.506492 3.570191 4.106413 20 H 2.769243 3.370130 3.671820 4.107695 3.571456 21 O 4.446039 4.447031 3.619230 3.189220 3.187154 22 O 4.451944 5.107400 4.811860 4.313467 3.407790 23 O 5.107518 4.453787 3.308200 3.406759 4.309912 6 7 8 9 10 6 C 0.000000 7 H 3.789540 0.000000 8 H 3.330129 2.495995 0.000000 9 H 2.160484 4.200406 2.355736 0.000000 10 H 1.073983 4.845686 4.201000 2.496298 0.000000 11 H 2.121928 4.226034 4.897170 4.267199 2.446551 12 H 3.343902 2.446442 4.267081 4.896952 4.226110 13 H 2.095406 4.182315 2.879514 1.730973 2.568246 14 H 3.243063 2.568632 1.730946 2.879700 4.181998 15 C 3.777955 2.978086 2.426001 3.355742 4.465363 16 C 2.975249 2.638319 2.964229 3.466021 3.689160 17 C 2.260450 3.689845 3.468387 2.964231 2.637450 18 C 2.834738 4.467956 3.360454 2.425578 2.974757 19 H 3.671906 2.585178 3.697061 4.459366 4.414272 20 H 2.507155 4.413854 4.461696 3.698806 2.586375 21 O 3.616693 4.043384 2.661620 2.657519 4.039493 22 O 3.306361 5.578193 4.218656 2.688397 3.064089 23 O 4.809792 3.067945 2.686378 4.212642 5.575427 11 12 13 14 15 11 H 0.000000 12 H 2.450497 0.000000 13 H 3.766996 4.438615 0.000000 14 H 4.437975 3.766799 2.248093 0.000000 15 C 5.046035 4.456781 4.518909 3.910130 0.000000 16 C 3.769984 3.293818 4.296278 3.921204 1.481351 17 C 3.292594 3.769294 3.921053 4.297273 2.310323 18 C 4.454638 5.046067 3.909296 4.521406 2.289040 19 H 3.917395 2.978333 5.087056 4.465486 2.210729 20 H 2.976932 3.915404 4.466502 5.087900 3.306437 21 O 5.287437 5.288828 4.198665 4.201064 1.395605 22 O 4.999788 5.998704 4.217379 5.279375 3.416154 23 O 5.999262 5.002967 5.275990 4.217393 1.191159 16 17 18 19 20 16 C 0.000000 17 C 1.373180 0.000000 18 C 2.310421 1.481453 0.000000 19 H 1.063305 2.181156 3.306576 0.000000 20 H 2.181081 1.063320 2.210812 2.641055 0.000000 21 O 2.308291 2.308234 1.395457 3.278938 3.278848 22 O 3.476087 2.435881 1.191163 4.443281 2.813337 23 O 2.435876 3.476034 3.416075 2.813412 4.443220 21 22 23 21 O 0.000000 22 O 2.266908 0.000000 23 O 2.266913 4.478286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296696 0.701541 -0.653568 2 6 0 2.298575 -0.695897 -0.655249 3 6 0 1.374235 -1.362101 0.105617 4 6 0 0.942349 -0.780943 1.440709 5 6 0 0.939755 0.777945 1.442341 6 6 0 1.370360 1.363478 0.108709 7 1 0 1.246265 -2.422181 -0.009610 8 1 0 -0.008905 -1.181350 1.755292 9 1 0 -0.012995 1.174382 1.757426 10 1 0 1.239547 2.423498 -0.003924 11 1 0 2.850406 1.229719 -1.405936 12 1 0 2.853589 -1.220774 -1.408971 13 1 0 1.667565 1.122981 2.168942 14 1 0 1.671598 -1.125107 2.166294 15 6 0 -1.436969 -1.145127 -0.205525 16 6 0 -0.385679 -0.686359 -1.142928 17 6 0 -0.386418 0.686820 -1.142489 18 6 0 -1.438409 1.143912 -0.204893 19 1 0 -0.075602 -1.319941 -1.938569 20 1 0 -0.077182 1.321113 -1.937911 21 8 0 -1.967007 -0.001015 0.392623 22 8 0 -1.817973 2.238278 0.072891 23 8 0 -1.815177 -2.240007 0.072064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021874 0.9010623 0.6867086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52371 -20.47531 -20.47481 -11.35482 -11.35390 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22170 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19510 -11.19402 -11.19366 -1.50655 -1.44277 Alpha occ. eigenvalues -- -1.39048 -1.17840 -1.11760 -1.04654 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83770 -0.79469 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63095 -0.61805 -0.61488 -0.60934 Alpha occ. eigenvalues -- -0.57841 -0.57401 -0.57260 -0.51824 -0.51782 Alpha occ. eigenvalues -- -0.49785 -0.48473 -0.47216 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35524 -0.32323 Alpha virt. eigenvalues -- 0.05808 0.09587 0.21750 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28345 0.28737 0.30204 0.30686 Alpha virt. eigenvalues -- 0.33304 0.33927 0.35533 0.36079 0.38315 Alpha virt. eigenvalues -- 0.38935 0.40577 0.41115 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47683 0.49051 0.56540 0.57763 0.64790 Alpha virt. eigenvalues -- 0.67555 0.68334 0.72614 0.83615 0.88139 Alpha virt. eigenvalues -- 0.89023 0.90479 0.93510 0.94390 0.98046 Alpha virt. eigenvalues -- 0.98418 1.00145 1.01704 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07181 1.07855 1.07984 1.10520 1.11758 Alpha virt. eigenvalues -- 1.13168 1.16322 1.18564 1.21674 1.23284 Alpha virt. eigenvalues -- 1.26235 1.26626 1.29440 1.29753 1.30150 Alpha virt. eigenvalues -- 1.32035 1.33759 1.34173 1.35382 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42167 1.43185 1.50884 1.54295 Alpha virt. eigenvalues -- 1.60812 1.64335 1.70211 1.76959 1.77265 Alpha virt. eigenvalues -- 1.82428 1.88868 1.90566 1.93173 1.93620 Alpha virt. eigenvalues -- 1.96257 1.96583 2.00684 2.02866 2.09145 Alpha virt. eigenvalues -- 2.14271 2.16494 2.32306 2.43096 2.51576 Alpha virt. eigenvalues -- 2.63999 3.29768 3.57305 3.74200 3.96345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267116 0.421998 -0.103395 0.009936 -0.105592 0.441459 2 C 0.421998 5.267144 0.441546 -0.105613 0.009933 -0.103381 3 C -0.103395 0.441546 5.465871 0.263959 -0.063637 -0.041940 4 C 0.009936 -0.105613 0.263959 5.494960 0.219282 -0.063626 5 C -0.105592 0.009933 -0.063637 0.219282 5.495012 0.263918 6 C 0.441459 -0.103381 -0.041940 -0.063626 0.263918 5.466413 7 H 0.003162 -0.036395 0.397153 -0.033036 0.002203 0.000027 8 H -0.000265 0.003846 -0.042824 0.380035 -0.032859 0.002906 9 H 0.003843 -0.000265 0.002905 -0.032877 0.380058 -0.042819 10 H -0.036354 0.003161 0.000028 0.002203 -0.033038 0.397087 11 H 0.404825 -0.034948 0.002529 -0.000001 0.001921 -0.036921 12 H -0.034953 0.404832 -0.036918 0.001922 -0.000001 0.002528 13 H -0.001970 0.000166 0.003719 -0.043393 0.396814 -0.053577 14 H 0.000168 -0.001974 -0.053593 0.396855 -0.043395 0.003718 15 C 0.000285 0.000029 -0.005654 -0.018108 0.002127 0.001203 16 C -0.030590 -0.026750 0.046157 -0.015552 -0.002617 -0.019649 17 C -0.026818 -0.030608 -0.019600 -0.002592 -0.015573 0.046208 18 C 0.000025 0.000285 0.001198 0.002131 -0.018072 -0.005761 19 H -0.000015 -0.005078 -0.009573 0.000204 0.000012 0.000602 20 H -0.005092 -0.000015 0.000603 0.000012 0.000206 -0.009587 21 O -0.000014 -0.000014 -0.000439 0.000845 0.000850 -0.000448 22 O 0.000031 0.000002 0.000001 0.000035 -0.002744 -0.000242 23 O 0.000002 0.000031 -0.000233 -0.002761 0.000035 0.000001 7 8 9 10 11 12 1 C 0.003162 -0.000265 0.003843 -0.036354 0.404825 -0.034953 2 C -0.036395 0.003846 -0.000265 0.003161 -0.034948 0.404832 3 C 0.397153 -0.042824 0.002905 0.000028 0.002529 -0.036918 4 C -0.033036 0.380035 -0.032877 0.002203 -0.000001 0.001922 5 C 0.002203 -0.032859 0.380058 -0.033038 0.001921 -0.000001 6 C 0.000027 0.002906 -0.042819 0.397087 -0.036921 0.002528 7 H 0.415146 -0.000604 -0.000038 0.000001 -0.000032 -0.002022 8 H -0.000604 0.457486 -0.004040 -0.000038 0.000001 -0.000026 9 H -0.000038 -0.004040 0.457427 -0.000599 -0.000026 0.000001 10 H 0.000001 -0.000038 -0.000599 0.415062 -0.002021 -0.000032 11 H -0.000032 0.000001 -0.000026 -0.002021 0.422449 -0.001637 12 H -0.002022 -0.000026 0.000001 -0.000032 -0.001637 0.422465 13 H -0.000021 0.001856 -0.025147 -0.000872 -0.000026 -0.000006 14 H -0.000867 -0.025170 0.001860 -0.000021 -0.000006 -0.000026 15 C 0.000757 0.002854 -0.000187 -0.000021 0.000002 -0.000020 16 C -0.009885 -0.004774 0.000574 0.000447 -0.000005 0.000893 17 C 0.000443 0.000566 -0.004765 -0.009929 0.000893 -0.000005 18 C -0.000021 -0.000182 0.002813 0.000764 -0.000020 0.000002 19 H 0.000216 0.000034 -0.000008 -0.000007 0.000000 0.000138 20 H -0.000007 -0.000008 0.000034 0.000216 0.000139 0.000000 21 O 0.000022 0.000561 0.000612 0.000023 0.000000 0.000000 22 O 0.000000 -0.000009 0.002987 0.001420 0.000000 0.000000 23 O 0.001396 0.003045 -0.000009 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001970 0.000168 0.000285 -0.030590 -0.026818 0.000025 2 C 0.000166 -0.001974 0.000029 -0.026750 -0.030608 0.000285 3 C 0.003719 -0.053593 -0.005654 0.046157 -0.019600 0.001198 4 C -0.043393 0.396855 -0.018108 -0.015552 -0.002592 0.002131 5 C 0.396814 -0.043395 0.002127 -0.002617 -0.015573 -0.018072 6 C -0.053577 0.003718 0.001203 -0.019649 0.046208 -0.005761 7 H -0.000021 -0.000867 0.000757 -0.009885 0.000443 -0.000021 8 H 0.001856 -0.025170 0.002854 -0.004774 0.000566 -0.000182 9 H -0.025147 0.001860 -0.000187 0.000574 -0.004765 0.002813 10 H -0.000872 -0.000021 -0.000021 0.000447 -0.009929 0.000764 11 H -0.000026 -0.000006 0.000002 -0.000005 0.000893 -0.000020 12 H -0.000006 -0.000026 -0.000020 0.000893 -0.000005 0.000002 13 H 0.472109 -0.006037 0.000004 -0.000019 0.001201 0.000034 14 H -0.006037 0.472132 0.000035 0.001201 -0.000019 0.000004 15 C 0.000004 0.000035 4.406668 0.145219 -0.075639 -0.082153 16 C -0.000019 0.001201 0.145219 5.966632 0.187384 -0.075582 17 C 0.001201 -0.000019 -0.075639 0.187384 5.966778 0.145156 18 C 0.000034 0.000004 -0.082153 -0.075582 0.145156 4.406690 19 H 0.000001 0.000001 -0.025847 0.395164 -0.024575 0.002256 20 H 0.000001 0.000001 0.002258 -0.024586 0.395168 -0.025839 21 O 0.000027 0.000026 0.185147 -0.104357 -0.104356 0.185028 22 O -0.000020 0.000000 -0.001273 0.003663 -0.082115 0.565267 23 O 0.000000 -0.000020 0.565201 -0.082098 0.003661 -0.001271 19 20 21 22 23 1 C -0.000015 -0.005092 -0.000014 0.000031 0.000002 2 C -0.005078 -0.000015 -0.000014 0.000002 0.000031 3 C -0.009573 0.000603 -0.000439 0.000001 -0.000233 4 C 0.000204 0.000012 0.000845 0.000035 -0.002761 5 C 0.000012 0.000206 0.000850 -0.002744 0.000035 6 C 0.000602 -0.009587 -0.000448 -0.000242 0.000001 7 H 0.000216 -0.000007 0.000022 0.000000 0.001396 8 H 0.000034 -0.000008 0.000561 -0.000009 0.003045 9 H -0.000008 0.000034 0.000612 0.002987 -0.000009 10 H -0.000007 0.000216 0.000023 0.001420 0.000000 11 H 0.000000 0.000139 0.000000 0.000000 0.000000 12 H 0.000138 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000001 0.000027 -0.000020 0.000000 14 H 0.000001 0.000001 0.000026 0.000000 -0.000020 15 C -0.025847 0.002258 0.185147 -0.001273 0.565201 16 C 0.395164 -0.024586 -0.104357 0.003663 -0.082098 17 C -0.024575 0.395168 -0.104356 -0.082115 0.003661 18 C 0.002256 -0.025839 0.185028 0.565267 -0.001271 19 H 0.378440 -0.000121 0.001394 -0.000003 -0.000912 20 H -0.000121 0.378484 0.001395 -0.000911 -0.000003 21 O 0.001394 0.001395 8.640025 -0.045013 -0.045015 22 O -0.000003 -0.000911 -0.045013 8.142168 -0.000001 23 O -0.000912 -0.000003 -0.045015 -0.000001 8.142221 Mulliken charges: 1 1 C -0.207794 2 C -0.207931 3 C -0.247861 4 C -0.454822 5 C -0.454847 6 C -0.248121 7 H 0.262402 8 H 0.257608 9 H 0.257667 10 H 0.262521 11 H 0.242884 12 H 0.242865 13 H 0.255155 14 H 0.255126 15 C 0.897113 16 C -0.350868 17 C -0.350865 18 C 0.897249 19 H 0.287675 20 H 0.287652 21 O -0.716297 22 O -0.583242 23 O -0.583270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035090 2 C 0.034934 3 C 0.014541 4 C 0.057912 5 C 0.057975 6 C 0.014400 15 C 0.897113 16 C -0.063193 17 C -0.063213 18 C 0.897249 21 O -0.716297 22 O -0.583242 23 O -0.583270 Electronic spatial extent (au): = 1847.2972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5110 Y= 0.0039 Z= -2.2082 Tot= 5.9369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0024 YY= -84.6382 ZZ= -70.1059 XY= -0.0011 XZ= 2.0921 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7536 YY= -4.3894 ZZ= 10.1429 XY= -0.0011 XZ= 2.0921 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5835 YYY= 0.0486 ZZZ= 1.6719 XYY= 30.7250 XXY= -0.0404 XXZ= -14.3747 XZZ= 0.5400 YZZ= -0.0013 YYZ= -5.9713 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.2405 YYYY= -857.6320 ZZZZ= -408.7950 XXXY= 0.0632 XXXZ= -12.8932 YYYX= -0.0404 YYYZ= -0.0128 ZZZX= -7.5794 ZZZY= 0.0065 XXYY= -375.3352 XXZZ= -245.8967 YYZZ= -186.0844 XXYZ= -0.0376 YYXZ= -0.9311 ZZXY= -0.0072 N-N= 8.243091599203D+02 E-N=-3.065739946591D+03 KE= 6.044420616192D+02 1|1| IMPERIAL COLLEGE-CHWS-104|FTS|RHF|3-21G|C10H10O3|DAW11|05-Dec-201 3|0||# opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity| |Regio TS OPTEXO22||0,1|C,-2.3288021616,-0.692447709,-0.6157629803|C,- 2.3253814926,0.7049877684,-0.6156948586|C,-1.3864758021,1.3667004809,0 .1311273815|C,-0.9355430778,0.7821855972,1.4584343821|C,-0.9388657202, -0.7767012905,1.4581074823|C,-1.3929411392,-1.3588762029,0.1308049371| H,-1.2563230328,2.4264347058,0.0151744214|H,0.0221320269,1.1785772493, 1.7582738293|H,0.0172760981,-1.1771538818,1.7574447526|H,-1.2679853525 ,-2.4192375481,0.0147925215|H,-2.896465292,-1.2175512281,-1.3598396791 |H,-2.8903562077,1.2329380646,-1.3598090417|H,-1.6562890027,-1.1199132 693,2.1958161626|H,-1.6517950679,1.1281754283,2.1959984068|C,1.4185532 478,1.1394709653,-0.2251476928|C,0.3506873411,0.6859024093,-1.14620143 2|C,0.346198902,-0.6872696263,-1.1474632091|C,1.4112780041,-1.14955666 68,-0.2273538712|H,0.0303608315,1.3216813486,-1.9360078323|H,0.0218847 389,-1.3193583458,-1.938623462|O,1.9537106798,-0.007413889,0.363049296 3|O,1.7910557667,-2.2457108942,0.0429848944|O,1.8053163424,2.232549654 1,0.047711061||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035911|RMSD =5.369e-009|RMSF=3.020e-005|Dipole=-2.1817643,0.0078202,-0.8340241|Qua drupole=-4.3242896,-3.263385,7.5876747,0.0049436,-1.3658689,-0.0063825 |PG=C01 [X(C10H10O3)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:51:11 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" ----------------- Regio TS OPTEXO22 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3288021616,-0.692447709,-0.6157629803 C,0,-2.3253814926,0.7049877684,-0.6156948586 C,0,-1.3864758021,1.3667004809,0.1311273815 C,0,-0.9355430778,0.7821855972,1.4584343821 C,0,-0.9388657202,-0.7767012905,1.4581074823 C,0,-1.3929411392,-1.3588762029,0.1308049371 H,0,-1.2563230328,2.4264347058,0.0151744214 H,0,0.0221320269,1.1785772493,1.7582738293 H,0,0.0172760981,-1.1771538818,1.7574447526 H,0,-1.2679853525,-2.4192375481,0.0147925215 H,0,-2.896465292,-1.2175512281,-1.3598396791 H,0,-2.8903562077,1.2329380646,-1.3598090417 H,0,-1.6562890027,-1.1199132693,2.1958161626 H,0,-1.6517950679,1.1281754283,2.1959984068 C,0,1.4185532478,1.1394709653,-0.2251476928 C,0,0.3506873411,0.6859024093,-1.146201432 C,0,0.346198902,-0.6872696263,-1.1474632091 C,0,1.4112780041,-1.1495566668,-0.2273538712 H,0,0.0303608315,1.3216813486,-1.9360078323 H,0,0.0218847389,-1.3193583458,-1.938623462 O,0,1.9537106798,-0.007413889,0.3630492963 O,0,1.7910557667,-2.2457108942,0.0429848944 O,0,1.8053163424,2.2325496541,0.047711061 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3702 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0731 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3701 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0731 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5188 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2611 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5589 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.079 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5188 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.079 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.074 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.2604 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4814 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.3956 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.1912 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3732 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0633 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4815 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0633 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9921 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.3829 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.0734 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.991 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.3828 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.0754 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6008 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.0505 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 94.1947 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.9843 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 98.6099 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 98.2214 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.584 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 111.4073 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 105.9867 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 111.6743 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.5231 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 106.256 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.5894 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 111.6661 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 108.5215 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 111.4146 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 105.9804 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 106.259 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.5995 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 120.055 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 94.1791 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 115.9801 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 98.6433 calculate D2E/DX2 analytically ! ! A30 A(10,6,17) 98.2066 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 106.67 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 131.1069 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 122.2128 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 96.3382 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 107.403 calculate D2E/DX2 analytically ! ! A36 A(3,16,19) 90.4658 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.0057 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 119.731 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 126.6022 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 107.4039 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 96.2695 calculate D2E/DX2 analytically ! ! A42 A(6,17,20) 90.5428 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.0066 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 126.5929 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.729 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 106.6685 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 131.0972 calculate D2E/DX2 analytically ! ! A48 A(21,18,22) 122.2243 calculate D2E/DX2 analytically ! ! A49 A(15,21,18) 110.1961 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0132 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 165.8031 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -165.825 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.0087 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.9361 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -169.4519 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -67.468 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,5) -159.3521 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,10) -3.7401 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,17) 98.2437 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.9351 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 169.4494 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 67.4397 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,4) 159.3489 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,7) 3.7334 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,16) -98.2763 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.8761 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 159.2254 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -85.6185 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -170.5491 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) -44.1997 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,14) 70.9564 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -66.9758 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,8) 59.3736 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 174.5297 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -168.9132 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -57.767 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,19) 71.0936 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -48.1139 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 63.0322 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,19) -168.1072 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,15) 69.8941 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) -178.9598 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,19) -50.0991 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0287 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) 126.1847 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -117.0198 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -126.2344 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) -0.0211 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,13) 116.7745 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 116.968 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,9) -116.8187 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0231 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.8329 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,10) 170.5935 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 67.0203 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,1) -159.1814 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,10) 44.245 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,17) -59.3282 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 85.6587 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,10) -70.9148 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -174.488 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 57.9194 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) 169.0407 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,20) -70.9629 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -62.8809 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 48.2404 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,20) 168.2368 calculate D2E/DX2 analytically ! ! D59 D(10,6,17,16) 179.1109 calculate D2E/DX2 analytically ! ! D60 D(10,6,17,18) -69.7678 calculate D2E/DX2 analytically ! ! D61 D(10,6,17,20) 50.2286 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,3) 106.6165 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) -4.0257 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) -159.2055 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,3) -72.2082 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) 177.1496 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) 21.9698 calculate D2E/DX2 analytically ! ! D68 D(16,15,21,18) 6.7108 calculate D2E/DX2 analytically ! ! D69 D(23,15,21,18) -174.3359 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,6) -0.0851 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) -102.925 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,20) 104.1025 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,6) 102.8312 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.0087 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -152.9812 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,6) -104.1731 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 152.987 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) 0.0145 calculate D2E/DX2 analytically ! ! D79 D(6,17,18,21) -106.5762 calculate D2E/DX2 analytically ! ! D80 D(6,17,18,22) 72.2606 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,21) 4.0404 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) -177.1228 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,21) 159.1965 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,22) -21.9668 calculate D2E/DX2 analytically ! ! D85 D(17,18,21,15) -6.7157 calculate D2E/DX2 analytically ! ! D86 D(22,18,21,15) 174.3205 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328802 -0.692448 -0.615763 2 6 0 -2.325381 0.704988 -0.615695 3 6 0 -1.386476 1.366700 0.131127 4 6 0 -0.935543 0.782186 1.458434 5 6 0 -0.938866 -0.776701 1.458107 6 6 0 -1.392941 -1.358876 0.130805 7 1 0 -1.256323 2.426435 0.015174 8 1 0 0.022132 1.178577 1.758274 9 1 0 0.017276 -1.177154 1.757445 10 1 0 -1.267985 -2.419238 0.014793 11 1 0 -2.896465 -1.217551 -1.359840 12 1 0 -2.890356 1.232938 -1.359809 13 1 0 -1.656289 -1.119913 2.195816 14 1 0 -1.651795 1.128175 2.195998 15 6 0 1.418553 1.139471 -0.225148 16 6 0 0.350687 0.685902 -1.146201 17 6 0 0.346199 -0.687270 -1.147463 18 6 0 1.411278 -1.149557 -0.227354 19 1 0 0.030361 1.321681 -1.936008 20 1 0 0.021885 -1.319358 -1.938623 21 8 0 1.953711 -0.007414 0.363049 22 8 0 1.791056 -2.245711 0.042985 23 8 0 1.805316 2.232550 0.047711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397440 0.000000 3 C 2.384516 1.370092 0.000000 4 C 2.901381 2.497924 1.518796 0.000000 5 C 2.497991 2.901462 2.560352 1.558890 0.000000 6 C 1.370156 2.384584 2.725584 2.560461 1.518830 7 H 3.357934 2.122325 1.073975 2.211211 3.527452 8 H 3.829318 3.372067 2.160364 1.078968 2.199257 9 H 3.372112 3.829137 3.329658 2.199155 1.078968 10 H 2.122436 3.358033 3.789578 3.527567 2.211199 11 H 1.073138 2.139169 3.343861 3.973265 3.459389 12 H 2.139172 1.073142 2.121895 3.459331 3.973364 13 H 2.922324 3.417973 3.243299 2.163605 1.084760 14 H 3.417457 2.922058 2.095467 1.084770 2.163633 15 C 4.189413 3.789241 2.836680 2.916140 3.473109 16 C 3.059555 2.728213 2.261148 2.906508 3.253395 17 C 2.727336 3.059167 2.975861 3.254668 2.906611 18 C 3.787877 4.189602 3.779879 3.475785 2.915986 19 H 3.371263 2.770029 2.506492 3.570191 4.106413 20 H 2.769243 3.370130 3.671820 4.107695 3.571456 21 O 4.446039 4.447031 3.619230 3.189220 3.187154 22 O 4.451944 5.107400 4.811860 4.313467 3.407790 23 O 5.107518 4.453787 3.308200 3.406759 4.309912 6 7 8 9 10 6 C 0.000000 7 H 3.789540 0.000000 8 H 3.330129 2.495995 0.000000 9 H 2.160484 4.200406 2.355736 0.000000 10 H 1.073983 4.845686 4.201000 2.496298 0.000000 11 H 2.121928 4.226034 4.897170 4.267199 2.446551 12 H 3.343902 2.446442 4.267081 4.896952 4.226110 13 H 2.095406 4.182315 2.879514 1.730973 2.568246 14 H 3.243063 2.568632 1.730946 2.879700 4.181998 15 C 3.777955 2.978086 2.426001 3.355742 4.465363 16 C 2.975249 2.638319 2.964229 3.466021 3.689160 17 C 2.260450 3.689845 3.468387 2.964231 2.637450 18 C 2.834738 4.467956 3.360454 2.425578 2.974757 19 H 3.671906 2.585178 3.697061 4.459366 4.414272 20 H 2.507155 4.413854 4.461696 3.698806 2.586375 21 O 3.616693 4.043384 2.661620 2.657519 4.039493 22 O 3.306361 5.578193 4.218656 2.688397 3.064089 23 O 4.809792 3.067945 2.686378 4.212642 5.575427 11 12 13 14 15 11 H 0.000000 12 H 2.450497 0.000000 13 H 3.766996 4.438615 0.000000 14 H 4.437975 3.766799 2.248093 0.000000 15 C 5.046035 4.456781 4.518909 3.910130 0.000000 16 C 3.769984 3.293818 4.296278 3.921204 1.481351 17 C 3.292594 3.769294 3.921053 4.297273 2.310323 18 C 4.454638 5.046067 3.909296 4.521406 2.289040 19 H 3.917395 2.978333 5.087056 4.465486 2.210729 20 H 2.976932 3.915404 4.466502 5.087900 3.306437 21 O 5.287437 5.288828 4.198665 4.201064 1.395605 22 O 4.999788 5.998704 4.217379 5.279375 3.416154 23 O 5.999262 5.002967 5.275990 4.217393 1.191159 16 17 18 19 20 16 C 0.000000 17 C 1.373180 0.000000 18 C 2.310421 1.481453 0.000000 19 H 1.063305 2.181156 3.306576 0.000000 20 H 2.181081 1.063320 2.210812 2.641055 0.000000 21 O 2.308291 2.308234 1.395457 3.278938 3.278848 22 O 3.476087 2.435881 1.191163 4.443281 2.813337 23 O 2.435876 3.476034 3.416075 2.813412 4.443220 21 22 23 21 O 0.000000 22 O 2.266908 0.000000 23 O 2.266913 4.478286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296696 0.701541 -0.653568 2 6 0 2.298575 -0.695897 -0.655249 3 6 0 1.374235 -1.362101 0.105617 4 6 0 0.942349 -0.780943 1.440709 5 6 0 0.939755 0.777945 1.442341 6 6 0 1.370360 1.363478 0.108709 7 1 0 1.246265 -2.422181 -0.009610 8 1 0 -0.008905 -1.181350 1.755292 9 1 0 -0.012995 1.174382 1.757426 10 1 0 1.239547 2.423498 -0.003924 11 1 0 2.850406 1.229719 -1.405936 12 1 0 2.853589 -1.220774 -1.408971 13 1 0 1.667565 1.122981 2.168942 14 1 0 1.671598 -1.125107 2.166294 15 6 0 -1.436969 -1.145127 -0.205525 16 6 0 -0.385679 -0.686359 -1.142928 17 6 0 -0.386418 0.686820 -1.142489 18 6 0 -1.438409 1.143912 -0.204893 19 1 0 -0.075602 -1.319941 -1.938569 20 1 0 -0.077182 1.321113 -1.937911 21 8 0 -1.967007 -0.001015 0.392623 22 8 0 -1.817973 2.238278 0.072891 23 8 0 -1.815177 -2.240007 0.072064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021874 0.9010623 0.6867086 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3091599203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591117 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.49D-05 9.82D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.51D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.68D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.63D-10 2.75D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.16D-11 6.02D-07. 2 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.25D-13 1.67D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 9.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-06 1.81D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-08 1.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-10 1.18D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.23D-13 1.01D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.72D-15 Solved reduced A of dimension 472 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52371 -20.47531 -20.47481 -11.35482 -11.35390 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22170 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19510 -11.19402 -11.19366 -1.50655 -1.44277 Alpha occ. eigenvalues -- -1.39048 -1.17840 -1.11760 -1.04654 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83770 -0.79469 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63095 -0.61805 -0.61488 -0.60934 Alpha occ. eigenvalues -- -0.57841 -0.57401 -0.57260 -0.51824 -0.51782 Alpha occ. eigenvalues -- -0.49785 -0.48473 -0.47216 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35524 -0.32323 Alpha virt. eigenvalues -- 0.05808 0.09587 0.21750 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28345 0.28737 0.30204 0.30686 Alpha virt. eigenvalues -- 0.33304 0.33927 0.35533 0.36079 0.38315 Alpha virt. eigenvalues -- 0.38935 0.40577 0.41115 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47683 0.49051 0.56540 0.57763 0.64790 Alpha virt. eigenvalues -- 0.67555 0.68334 0.72614 0.83615 0.88139 Alpha virt. eigenvalues -- 0.89023 0.90479 0.93510 0.94390 0.98046 Alpha virt. eigenvalues -- 0.98418 1.00145 1.01704 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07181 1.07855 1.07984 1.10520 1.11758 Alpha virt. eigenvalues -- 1.13168 1.16322 1.18564 1.21674 1.23284 Alpha virt. eigenvalues -- 1.26235 1.26626 1.29440 1.29753 1.30150 Alpha virt. eigenvalues -- 1.32035 1.33759 1.34173 1.35382 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42167 1.43185 1.50884 1.54295 Alpha virt. eigenvalues -- 1.60812 1.64335 1.70211 1.76959 1.77265 Alpha virt. eigenvalues -- 1.82428 1.88868 1.90566 1.93173 1.93620 Alpha virt. eigenvalues -- 1.96257 1.96583 2.00684 2.02866 2.09145 Alpha virt. eigenvalues -- 2.14271 2.16494 2.32306 2.43096 2.51576 Alpha virt. eigenvalues -- 2.63999 3.29768 3.57305 3.74200 3.96345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267116 0.421998 -0.103395 0.009936 -0.105592 0.441459 2 C 0.421998 5.267144 0.441546 -0.105613 0.009933 -0.103381 3 C -0.103395 0.441546 5.465871 0.263959 -0.063637 -0.041940 4 C 0.009936 -0.105613 0.263959 5.494960 0.219282 -0.063626 5 C -0.105592 0.009933 -0.063637 0.219282 5.495012 0.263918 6 C 0.441459 -0.103381 -0.041940 -0.063626 0.263918 5.466413 7 H 0.003162 -0.036395 0.397153 -0.033036 0.002203 0.000027 8 H -0.000265 0.003846 -0.042824 0.380035 -0.032859 0.002906 9 H 0.003843 -0.000265 0.002905 -0.032877 0.380058 -0.042819 10 H -0.036354 0.003161 0.000028 0.002203 -0.033038 0.397087 11 H 0.404825 -0.034948 0.002529 -0.000001 0.001921 -0.036921 12 H -0.034953 0.404832 -0.036918 0.001922 -0.000001 0.002528 13 H -0.001970 0.000166 0.003719 -0.043393 0.396814 -0.053577 14 H 0.000168 -0.001974 -0.053593 0.396855 -0.043395 0.003718 15 C 0.000285 0.000029 -0.005654 -0.018108 0.002127 0.001203 16 C -0.030590 -0.026750 0.046157 -0.015552 -0.002617 -0.019649 17 C -0.026818 -0.030608 -0.019600 -0.002592 -0.015573 0.046208 18 C 0.000025 0.000285 0.001198 0.002131 -0.018072 -0.005761 19 H -0.000015 -0.005078 -0.009573 0.000204 0.000012 0.000602 20 H -0.005092 -0.000015 0.000603 0.000012 0.000206 -0.009587 21 O -0.000014 -0.000014 -0.000439 0.000845 0.000850 -0.000448 22 O 0.000031 0.000002 0.000001 0.000035 -0.002744 -0.000242 23 O 0.000002 0.000031 -0.000233 -0.002761 0.000035 0.000001 7 8 9 10 11 12 1 C 0.003162 -0.000265 0.003843 -0.036354 0.404825 -0.034953 2 C -0.036395 0.003846 -0.000265 0.003161 -0.034948 0.404832 3 C 0.397153 -0.042824 0.002905 0.000028 0.002529 -0.036918 4 C -0.033036 0.380035 -0.032877 0.002203 -0.000001 0.001922 5 C 0.002203 -0.032859 0.380058 -0.033038 0.001921 -0.000001 6 C 0.000027 0.002906 -0.042819 0.397087 -0.036921 0.002528 7 H 0.415146 -0.000604 -0.000038 0.000001 -0.000032 -0.002022 8 H -0.000604 0.457486 -0.004040 -0.000038 0.000001 -0.000026 9 H -0.000038 -0.004040 0.457427 -0.000599 -0.000026 0.000001 10 H 0.000001 -0.000038 -0.000599 0.415062 -0.002021 -0.000032 11 H -0.000032 0.000001 -0.000026 -0.002021 0.422449 -0.001637 12 H -0.002022 -0.000026 0.000001 -0.000032 -0.001637 0.422465 13 H -0.000021 0.001856 -0.025147 -0.000872 -0.000026 -0.000006 14 H -0.000867 -0.025170 0.001860 -0.000021 -0.000006 -0.000026 15 C 0.000757 0.002854 -0.000187 -0.000021 0.000002 -0.000020 16 C -0.009885 -0.004773 0.000574 0.000447 -0.000005 0.000893 17 C 0.000443 0.000566 -0.004765 -0.009929 0.000893 -0.000005 18 C -0.000021 -0.000182 0.002813 0.000764 -0.000020 0.000002 19 H 0.000216 0.000034 -0.000008 -0.000007 0.000000 0.000138 20 H -0.000007 -0.000008 0.000034 0.000216 0.000139 0.000000 21 O 0.000022 0.000561 0.000612 0.000023 0.000000 0.000000 22 O 0.000000 -0.000009 0.002987 0.001420 0.000000 0.000000 23 O 0.001396 0.003045 -0.000009 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001970 0.000168 0.000285 -0.030590 -0.026818 0.000025 2 C 0.000166 -0.001974 0.000029 -0.026750 -0.030608 0.000285 3 C 0.003719 -0.053593 -0.005654 0.046157 -0.019600 0.001198 4 C -0.043393 0.396855 -0.018108 -0.015552 -0.002592 0.002131 5 C 0.396814 -0.043395 0.002127 -0.002617 -0.015573 -0.018072 6 C -0.053577 0.003718 0.001203 -0.019649 0.046208 -0.005761 7 H -0.000021 -0.000867 0.000757 -0.009885 0.000443 -0.000021 8 H 0.001856 -0.025170 0.002854 -0.004773 0.000566 -0.000182 9 H -0.025147 0.001860 -0.000187 0.000574 -0.004765 0.002813 10 H -0.000872 -0.000021 -0.000021 0.000447 -0.009929 0.000764 11 H -0.000026 -0.000006 0.000002 -0.000005 0.000893 -0.000020 12 H -0.000006 -0.000026 -0.000020 0.000893 -0.000005 0.000002 13 H 0.472109 -0.006037 0.000004 -0.000019 0.001201 0.000034 14 H -0.006037 0.472132 0.000035 0.001201 -0.000019 0.000004 15 C 0.000004 0.000035 4.406668 0.145219 -0.075639 -0.082153 16 C -0.000019 0.001201 0.145219 5.966632 0.187384 -0.075582 17 C 0.001201 -0.000019 -0.075639 0.187384 5.966777 0.145156 18 C 0.000034 0.000004 -0.082153 -0.075582 0.145156 4.406690 19 H 0.000001 0.000001 -0.025847 0.395164 -0.024575 0.002256 20 H 0.000001 0.000001 0.002258 -0.024586 0.395168 -0.025839 21 O 0.000027 0.000026 0.185147 -0.104357 -0.104356 0.185028 22 O -0.000020 0.000000 -0.001273 0.003663 -0.082115 0.565267 23 O 0.000000 -0.000020 0.565201 -0.082098 0.003661 -0.001271 19 20 21 22 23 1 C -0.000015 -0.005092 -0.000014 0.000031 0.000002 2 C -0.005078 -0.000015 -0.000014 0.000002 0.000031 3 C -0.009573 0.000603 -0.000439 0.000001 -0.000233 4 C 0.000204 0.000012 0.000845 0.000035 -0.002761 5 C 0.000012 0.000206 0.000850 -0.002744 0.000035 6 C 0.000602 -0.009587 -0.000448 -0.000242 0.000001 7 H 0.000216 -0.000007 0.000022 0.000000 0.001396 8 H 0.000034 -0.000008 0.000561 -0.000009 0.003045 9 H -0.000008 0.000034 0.000612 0.002987 -0.000009 10 H -0.000007 0.000216 0.000023 0.001420 0.000000 11 H 0.000000 0.000139 0.000000 0.000000 0.000000 12 H 0.000138 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000001 0.000027 -0.000020 0.000000 14 H 0.000001 0.000001 0.000026 0.000000 -0.000020 15 C -0.025847 0.002258 0.185147 -0.001273 0.565201 16 C 0.395164 -0.024586 -0.104357 0.003663 -0.082098 17 C -0.024575 0.395168 -0.104356 -0.082115 0.003661 18 C 0.002256 -0.025839 0.185028 0.565267 -0.001271 19 H 0.378440 -0.000121 0.001394 -0.000003 -0.000912 20 H -0.000121 0.378484 0.001395 -0.000911 -0.000003 21 O 0.001394 0.001395 8.640025 -0.045013 -0.045015 22 O -0.000003 -0.000911 -0.045013 8.142168 -0.000001 23 O -0.000912 -0.000003 -0.045015 -0.000001 8.142221 Mulliken charges: 1 1 C -0.207794 2 C -0.207931 3 C -0.247861 4 C -0.454822 5 C -0.454847 6 C -0.248121 7 H 0.262402 8 H 0.257608 9 H 0.257667 10 H 0.262521 11 H 0.242884 12 H 0.242865 13 H 0.255155 14 H 0.255126 15 C 0.897113 16 C -0.350868 17 C -0.350865 18 C 0.897249 19 H 0.287675 20 H 0.287652 21 O -0.716297 22 O -0.583242 23 O -0.583270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035090 2 C 0.034934 3 C 0.014541 4 C 0.057912 5 C 0.057975 6 C 0.014400 15 C 0.897113 16 C -0.063193 17 C -0.063213 18 C 0.897249 21 O -0.716297 22 O -0.583242 23 O -0.583270 APT charges: 1 1 C -0.093934 2 C -0.094584 3 C -0.059086 4 C 0.048997 5 C 0.048965 6 C -0.060018 7 H 0.038090 8 H 0.028715 9 H 0.028765 10 H 0.038290 11 H 0.058616 12 H 0.058597 13 H 0.008306 14 H 0.008250 15 C 1.222374 16 C -0.090979 17 C -0.089593 18 C 1.222072 19 H 0.039362 20 H 0.039194 21 O -0.869309 22 O -0.765495 23 O -0.765595 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035317 2 C -0.035988 3 C -0.020995 4 C 0.085962 5 C 0.086036 6 C -0.021728 15 C 1.222374 16 C -0.051616 17 C -0.050399 18 C 1.222072 21 O -0.869309 22 O -0.765495 23 O -0.765595 Electronic spatial extent (au): = 1847.2972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5110 Y= 0.0039 Z= -2.2082 Tot= 5.9369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0024 YY= -84.6382 ZZ= -70.1059 XY= -0.0011 XZ= 2.0921 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7536 YY= -4.3894 ZZ= 10.1429 XY= -0.0011 XZ= 2.0921 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5835 YYY= 0.0486 ZZZ= 1.6719 XYY= 30.7250 XXY= -0.0404 XXZ= -14.3747 XZZ= 0.5400 YZZ= -0.0013 YYZ= -5.9713 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.2405 YYYY= -857.6320 ZZZZ= -408.7950 XXXY= 0.0632 XXXZ= -12.8932 YYYX= -0.0404 YYYZ= -0.0128 ZZZX= -7.5794 ZZZY= 0.0065 XXYY= -375.3352 XXZZ= -245.8967 YYZZ= -186.0844 XXYZ= -0.0376 YYXZ= -0.9311 ZZXY= -0.0072 N-N= 8.243091599203D+02 E-N=-3.065739946241D+03 KE= 6.044420616865D+02 Exact polarizability: 102.628 -0.002 111.381 -5.194 0.005 74.914 Approx polarizability: 99.858 0.000 122.589 -7.888 0.014 70.685 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.5777 -1.0471 -0.0011 -0.0005 -0.0004 0.9046 Low frequencies --- 2.1195 42.5333 131.4757 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9061556 19.1054685 8.9189843 Diagonal vibrational hyperpolarizability: 322.2390832 0.1753900 -10.0042867 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.5777 42.5332 131.4757 Red. masses -- 7.8771 4.4554 6.9161 Frc consts -- 1.9463 0.0047 0.0704 IR Inten -- 67.4635 0.5162 0.0050 Raman Activ -- 122.8765 0.4902 3.1625 Depolar (P) -- 0.5619 0.7500 0.7500 Depolar (U) -- 0.7195 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 0.10 -0.14 0.04 2 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 -0.10 -0.14 -0.04 3 6 0.33 -0.09 0.17 -0.11 0.04 0.11 -0.19 -0.04 -0.06 4 6 0.01 0.00 0.00 -0.11 0.19 0.05 -0.04 -0.03 -0.01 5 6 0.01 0.00 0.00 0.11 0.19 -0.05 0.04 -0.03 0.01 6 6 0.33 0.09 0.17 0.11 0.04 -0.11 0.19 -0.04 0.06 7 1 0.13 -0.06 0.07 -0.17 0.04 0.20 -0.35 -0.02 -0.09 8 1 -0.02 -0.01 -0.10 -0.18 0.34 0.03 -0.03 0.01 0.07 9 1 -0.02 0.01 -0.10 0.18 0.35 -0.02 0.03 0.01 -0.07 10 1 0.13 0.06 0.07 0.17 0.04 -0.20 0.35 -0.02 0.09 11 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 0.18 -0.18 0.07 12 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 -0.18 -0.18 -0.07 13 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 -0.01 -0.08 0.09 14 1 -0.10 0.03 0.13 -0.19 0.14 0.11 0.01 -0.08 -0.09 15 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 0.11 0.06 0.02 16 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 0.02 0.15 -0.04 17 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 -0.02 0.15 0.03 18 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 -0.11 0.06 -0.02 19 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 0.20 -0.08 20 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 0.20 0.08 21 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 22 8 0.02 0.00 0.00 0.01 -0.07 0.18 -0.32 0.01 -0.11 23 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 0.32 0.01 0.11 4 5 6 A A A Frequencies -- 155.0990 192.6700 229.9991 Red. masses -- 8.9880 13.6468 5.5512 Frc consts -- 0.1274 0.2985 0.1730 IR Inten -- 6.3314 0.2318 0.8697 Raman Activ -- 1.5739 0.1591 2.2077 Depolar (P) -- 0.4319 0.7497 0.7500 Depolar (U) -- 0.6033 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 2 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 3 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 4 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 5 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 6 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 7 1 0.20 -0.01 0.04 -0.08 0.00 0.00 0.25 -0.14 0.22 8 1 0.22 0.02 0.04 -0.12 0.02 0.01 0.09 -0.12 0.04 9 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 -0.09 -0.12 -0.04 10 1 0.20 0.01 0.04 -0.08 0.00 0.01 -0.25 -0.14 -0.23 11 1 0.07 0.00 -0.08 -0.06 0.00 0.04 -0.16 -0.12 -0.15 12 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 13 1 0.24 0.01 0.02 -0.12 -0.01 0.00 -0.05 0.10 -0.20 14 1 0.24 -0.01 0.02 -0.12 0.00 0.00 0.05 0.10 0.20 15 6 -0.12 0.01 0.03 0.13 0.01 0.04 0.04 0.07 -0.06 16 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 17 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 18 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 -0.04 0.07 0.07 19 1 0.05 0.02 0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 20 1 0.05 -0.01 0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 21 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 0.05 0.00 22 8 -0.33 -0.02 -0.19 -0.15 -0.04 -0.23 -0.10 0.05 0.06 23 8 -0.33 0.02 -0.20 -0.15 0.04 -0.23 0.10 0.05 -0.06 7 8 9 A A A Frequencies -- 263.3626 265.2666 403.2996 Red. masses -- 1.9077 3.7325 3.4700 Frc consts -- 0.0780 0.1547 0.3325 IR Inten -- 0.0199 3.6744 5.7742 Raman Activ -- 0.7902 4.9167 12.2044 Depolar (P) -- 0.7499 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.21 0.00 0.08 0.08 0.00 0.13 2 6 -0.05 -0.04 -0.04 0.20 0.00 0.07 0.08 0.00 0.13 3 6 -0.05 0.00 0.00 0.06 0.00 -0.09 -0.10 0.02 -0.04 4 6 0.16 0.03 0.06 -0.13 0.00 -0.16 0.15 -0.01 0.05 5 6 -0.16 0.03 -0.05 -0.15 0.00 -0.16 0.15 0.01 0.05 6 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 -0.02 -0.04 7 1 -0.11 0.01 0.01 0.10 -0.01 -0.11 -0.16 0.03 -0.08 8 1 0.31 -0.12 0.30 -0.15 -0.02 -0.26 0.20 0.00 0.25 9 1 -0.30 -0.13 -0.29 -0.18 0.00 -0.29 0.20 0.00 0.25 10 1 0.10 0.01 -0.01 0.11 0.01 -0.11 -0.16 -0.03 -0.08 11 1 0.10 -0.04 0.08 0.39 0.00 0.21 0.21 -0.01 0.22 12 1 -0.12 -0.04 -0.09 0.38 -0.01 0.20 0.21 0.01 0.22 13 1 -0.41 0.23 0.11 -0.26 -0.01 -0.04 0.32 0.01 -0.13 14 1 0.42 0.23 -0.11 -0.21 0.03 -0.06 0.32 -0.01 -0.13 15 6 0.00 0.00 0.00 -0.03 0.00 0.05 -0.03 0.00 -0.06 16 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 17 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 -0.09 0.01 -0.15 18 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 19 1 0.00 0.00 0.01 -0.05 0.00 0.01 -0.10 0.00 -0.17 20 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 21 8 0.00 -0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 22 8 0.03 0.00 0.04 -0.05 -0.02 0.08 -0.06 -0.04 0.07 23 8 -0.02 0.00 -0.05 -0.05 0.01 0.07 -0.06 0.04 0.07 10 11 12 A A A Frequencies -- 436.1600 483.8147 588.0805 Red. masses -- 8.3211 6.0023 4.1027 Frc consts -- 0.9327 0.8278 0.8360 IR Inten -- 11.0886 0.3498 0.2509 Raman Activ -- 1.5557 10.4189 5.7911 Depolar (P) -- 0.7479 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 2 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 3 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 4 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 5 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 6 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 7 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 8 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 9 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 10 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 11 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.07 0.14 12 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 13 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 14 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 15 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 16 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 17 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 18 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 19 1 0.23 0.01 -0.07 0.21 -0.19 0.38 0.04 0.06 -0.02 20 1 0.23 -0.01 -0.08 -0.21 -0.19 -0.38 -0.04 0.06 0.02 21 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 23 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 13 14 15 A A A Frequencies -- 619.4035 635.2638 648.8367 Red. masses -- 3.0791 5.8155 4.5387 Frc consts -- 0.6960 1.3828 1.1258 IR Inten -- 0.5072 0.0777 11.1593 Raman Activ -- 3.9383 16.4192 1.2372 Depolar (P) -- 0.7500 0.2757 0.7500 Depolar (U) -- 0.8571 0.4323 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.18 0.15 -0.03 -0.18 0.03 -0.06 0.12 2 6 -0.09 -0.04 -0.18 0.15 0.04 -0.18 -0.02 -0.06 -0.12 3 6 0.12 -0.04 0.02 0.03 0.30 0.02 0.08 -0.04 0.00 4 6 0.00 0.07 -0.04 -0.07 0.06 0.20 0.01 0.05 -0.03 5 6 0.00 0.07 0.04 -0.07 -0.06 0.20 -0.01 0.05 0.03 6 6 -0.12 -0.04 -0.02 0.03 -0.30 0.02 -0.08 -0.04 0.00 7 1 0.02 -0.03 0.05 0.10 0.28 0.14 -0.02 -0.03 0.03 8 1 -0.07 0.10 -0.22 -0.11 -0.02 -0.05 -0.04 0.07 -0.16 9 1 0.07 0.10 0.22 -0.11 0.02 -0.05 0.04 0.07 0.16 10 1 -0.02 -0.03 -0.05 0.10 -0.28 0.14 0.02 -0.03 -0.03 11 1 0.28 0.06 0.39 0.08 0.20 -0.06 0.13 0.01 0.25 12 1 -0.28 0.06 -0.39 0.08 -0.20 -0.06 -0.13 0.01 -0.25 13 1 0.18 0.04 -0.12 -0.16 0.12 0.22 0.12 0.02 -0.08 14 1 -0.18 0.04 0.12 -0.16 -0.12 0.22 -0.12 0.02 0.08 15 6 -0.01 0.05 0.06 -0.06 -0.05 -0.05 0.15 -0.09 -0.05 16 6 -0.05 -0.07 0.05 -0.06 -0.02 -0.05 0.20 0.12 -0.01 17 6 0.05 -0.07 -0.05 -0.06 0.02 -0.05 -0.20 0.12 0.01 18 6 0.01 0.05 -0.06 -0.06 0.05 -0.05 -0.15 -0.09 0.05 19 1 -0.11 -0.19 0.13 -0.12 0.00 -0.10 0.36 0.28 -0.08 20 1 0.11 -0.19 -0.13 -0.12 0.00 -0.10 -0.36 0.28 0.08 21 8 0.00 0.06 0.00 0.03 0.00 0.03 0.00 -0.10 0.00 22 8 -0.06 -0.01 0.07 0.01 0.07 0.02 0.12 0.05 -0.09 23 8 0.06 -0.01 -0.07 0.01 -0.07 0.01 -0.12 0.05 0.09 16 17 18 A A A Frequencies -- 685.7619 791.5388 810.3912 Red. masses -- 10.5921 8.3409 3.4260 Frc consts -- 2.9348 3.0790 1.3256 IR Inten -- 1.7482 20.7716 3.5165 Raman Activ -- 10.3104 0.4417 5.9670 Depolar (P) -- 0.1273 0.7500 0.3478 Depolar (U) -- 0.2258 0.8571 0.5161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 2 6 -0.05 0.00 0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 3 6 0.02 -0.11 0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 4 6 0.02 -0.02 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 5 6 0.02 0.02 -0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 6 6 0.02 0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 7 1 0.13 -0.13 0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 8 1 0.00 0.06 -0.04 -0.01 0.00 -0.09 0.03 -0.09 0.07 9 1 0.00 -0.06 -0.04 0.01 0.01 0.09 0.02 0.09 0.07 10 1 0.13 0.13 0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 11 1 0.03 -0.06 0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 12 1 0.03 0.06 0.04 0.06 -0.01 -0.01 -0.30 0.00 -0.25 13 1 -0.01 -0.01 -0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 14 1 -0.01 0.01 -0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 15 6 -0.03 -0.36 -0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 16 6 0.00 -0.05 0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 17 6 0.00 0.05 0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 18 6 -0.03 0.36 -0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 19 1 0.20 0.21 -0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 20 1 0.20 -0.21 -0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 21 8 0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 22 8 -0.10 0.39 0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 23 8 -0.10 -0.39 0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 19 20 21 A A A Frequencies -- 819.3432 847.7533 861.2546 Red. masses -- 1.4497 6.5372 3.5392 Frc consts -- 0.5734 2.7681 1.5467 IR Inten -- 131.0891 1.6487 12.2427 Raman Activ -- 7.8660 10.2343 16.5651 Depolar (P) -- 0.2208 0.7500 0.0223 Depolar (U) -- 0.3618 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.05 0.04 0.04 -0.02 -0.07 -0.01 0.04 2 6 -0.04 0.02 -0.05 -0.04 0.04 0.02 -0.07 0.01 0.04 3 6 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 -0.03 0.14 0.10 4 6 -0.02 0.00 0.04 -0.04 0.01 0.00 0.05 0.21 -0.17 5 6 -0.02 0.00 0.04 0.04 0.01 0.00 0.05 -0.21 -0.17 6 6 0.01 0.04 -0.01 0.02 -0.04 0.01 -0.03 -0.14 0.10 7 1 0.37 -0.11 0.21 0.16 -0.07 0.04 0.07 0.11 0.40 8 1 0.02 -0.05 0.10 0.00 0.04 0.16 0.08 0.21 -0.09 9 1 0.02 0.05 0.10 0.00 0.04 -0.16 0.09 -0.21 -0.09 10 1 0.37 0.12 0.21 -0.16 -0.07 -0.04 0.07 -0.11 0.40 11 1 0.31 0.04 0.25 -0.05 0.01 -0.11 0.05 0.11 0.21 12 1 0.31 -0.04 0.25 0.05 0.01 0.11 0.05 -0.11 0.21 13 1 0.04 -0.01 -0.02 -0.04 0.01 0.08 0.06 -0.17 -0.20 14 1 0.04 0.01 -0.02 0.04 0.01 -0.08 0.06 0.17 -0.19 15 6 0.07 -0.01 0.06 0.33 -0.03 0.26 0.03 0.00 0.02 16 6 -0.02 -0.02 -0.03 -0.14 -0.02 -0.17 -0.02 0.01 0.00 17 6 -0.02 0.02 -0.03 0.14 -0.02 0.17 -0.02 -0.01 0.00 18 6 0.07 0.01 0.06 -0.33 -0.03 -0.26 0.03 0.00 0.02 19 1 -0.29 0.01 -0.16 -0.33 -0.03 -0.25 0.10 -0.03 0.09 20 1 -0.29 -0.01 -0.16 0.33 -0.03 0.25 0.10 0.03 0.09 21 8 -0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 22 8 -0.01 0.00 -0.02 0.07 0.04 0.07 -0.01 0.00 -0.01 23 8 -0.01 0.00 -0.02 -0.07 0.04 -0.07 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 897.2678 926.2947 937.7988 Red. masses -- 1.1939 7.1450 1.7689 Frc consts -- 0.5663 3.6120 0.9166 IR Inten -- 4.4275 1.1711 0.9651 Raman Activ -- 10.1589 4.0463 16.0233 Depolar (P) -- 0.4465 0.5370 0.7500 Depolar (U) -- 0.6174 0.6988 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.08 -0.05 -0.02 2 6 0.00 0.01 0.02 0.00 0.01 0.02 0.08 -0.05 0.02 3 6 -0.01 -0.02 0.00 0.01 0.00 0.03 0.02 0.11 0.05 4 6 0.07 0.02 0.00 -0.03 0.01 -0.02 0.04 -0.04 -0.01 5 6 0.07 -0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 6 6 -0.01 0.02 0.00 0.01 -0.01 0.03 -0.03 0.11 -0.04 7 1 -0.04 -0.02 0.00 0.09 -0.01 0.07 -0.50 0.21 -0.20 8 1 -0.15 0.34 -0.28 0.07 -0.11 0.11 0.01 -0.09 -0.17 9 1 -0.15 -0.34 -0.28 0.07 0.11 0.11 -0.01 -0.09 0.17 10 1 -0.04 0.02 0.00 0.08 0.01 0.07 0.50 0.21 0.20 11 1 -0.05 -0.06 -0.05 -0.19 -0.03 -0.13 0.16 -0.06 0.14 12 1 -0.05 0.06 -0.05 -0.19 0.03 -0.13 -0.16 -0.06 -0.14 13 1 -0.27 0.26 0.21 0.11 -0.14 -0.10 0.06 -0.09 -0.07 14 1 -0.27 -0.26 0.21 0.11 0.14 -0.10 -0.06 -0.09 0.07 15 6 0.01 0.00 0.01 -0.01 -0.06 0.06 0.05 -0.01 0.00 16 6 0.01 -0.02 -0.02 0.27 -0.03 -0.28 -0.05 -0.02 -0.01 17 6 0.01 0.02 -0.02 0.27 0.03 -0.28 0.05 -0.02 0.01 18 6 0.01 0.00 0.01 -0.01 0.06 0.06 -0.05 -0.01 0.00 19 1 -0.24 0.02 -0.16 0.15 -0.14 -0.27 0.09 -0.09 0.10 20 1 -0.24 -0.02 -0.16 0.15 0.14 -0.27 -0.09 -0.09 -0.10 21 8 -0.02 0.00 0.00 -0.28 0.00 0.27 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.05 0.09 0.03 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 952.7925 973.7771 1009.8964 Red. masses -- 2.3868 1.2461 7.6834 Frc consts -- 1.2766 0.6962 4.6170 IR Inten -- 3.3930 21.5958 101.7564 Raman Activ -- 1.4858 23.2861 0.1482 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 -0.04 0.03 -0.02 0.04 -0.01 -0.01 -0.01 2 6 -0.10 -0.01 0.04 0.03 0.02 0.04 0.01 -0.01 0.01 3 6 0.00 0.07 0.09 0.02 0.01 0.04 0.00 0.02 0.02 4 6 0.03 -0.02 -0.19 -0.02 0.00 -0.04 0.01 -0.01 -0.01 5 6 -0.03 -0.02 0.19 -0.02 0.00 -0.04 -0.01 -0.01 0.01 6 6 0.00 0.07 -0.09 0.02 -0.01 0.04 0.00 0.03 -0.02 7 1 0.22 0.02 0.33 0.09 0.00 0.07 -0.06 0.04 -0.01 8 1 0.11 -0.21 -0.18 0.07 -0.14 0.05 0.01 -0.02 -0.03 9 1 -0.11 -0.21 0.18 0.07 0.14 0.05 -0.01 -0.02 0.03 10 1 -0.22 0.02 -0.33 0.09 0.00 0.07 0.05 0.04 0.01 11 1 0.12 -0.20 -0.16 -0.27 -0.07 -0.21 0.09 -0.03 0.05 12 1 -0.12 -0.21 0.16 -0.27 0.07 -0.21 -0.09 -0.03 -0.05 13 1 -0.08 -0.12 0.28 0.09 -0.16 -0.06 0.01 -0.03 0.00 14 1 0.08 -0.12 -0.28 0.09 0.16 -0.06 -0.01 -0.03 0.00 15 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.12 0.04 16 6 -0.01 0.01 0.01 0.00 -0.02 0.03 0.14 -0.04 -0.14 17 6 0.01 0.01 -0.01 0.00 0.02 0.03 -0.14 -0.04 0.14 18 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.12 -0.04 19 1 0.07 -0.02 0.06 -0.46 0.09 -0.26 0.27 0.25 -0.33 20 1 -0.07 -0.02 -0.06 -0.46 -0.09 -0.26 -0.27 0.25 0.33 21 8 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.55 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.02 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.02 28 29 30 A A A Frequencies -- 1066.1232 1067.3299 1097.1788 Red. masses -- 2.6869 1.7596 2.2144 Frc consts -- 1.7994 1.1810 1.5706 IR Inten -- 7.1788 4.6825 22.2527 Raman Activ -- 10.1411 14.9102 2.8491 Depolar (P) -- 0.2238 0.7500 0.7500 Depolar (U) -- 0.3657 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 0.08 0.02 0.03 -0.03 0.02 -0.05 0.15 2 6 -0.08 0.12 0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 3 6 0.01 0.14 -0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 4 6 0.04 -0.16 -0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 5 6 0.04 0.16 -0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 6 6 0.01 -0.13 -0.01 0.00 -0.07 0.02 0.01 0.11 0.02 7 1 0.43 0.11 -0.12 -0.03 -0.05 -0.13 0.18 0.06 0.19 8 1 0.00 -0.20 -0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 9 1 0.00 0.20 -0.21 -0.01 0.05 -0.17 0.03 -0.05 -0.03 10 1 0.43 -0.10 -0.13 0.04 -0.06 0.13 -0.18 0.07 -0.19 11 1 -0.11 -0.13 0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 12 1 -0.11 0.13 0.07 -0.07 0.08 -0.03 0.46 -0.12 0.26 13 1 -0.02 0.25 -0.02 -0.09 0.07 0.14 0.00 -0.07 -0.06 14 1 -0.03 -0.25 -0.02 0.09 0.07 -0.14 0.00 -0.07 0.05 15 6 0.01 0.00 0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.03 16 6 -0.01 -0.01 -0.01 -0.10 0.03 0.03 -0.05 0.01 0.01 17 6 -0.02 0.01 -0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 18 6 0.01 0.00 0.01 -0.06 -0.05 0.07 -0.04 -0.03 0.03 19 1 0.09 -0.09 0.09 0.41 -0.18 0.41 0.14 -0.10 0.18 20 1 0.10 0.09 0.11 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 21 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 22 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.4395 1149.0685 1161.0184 Red. masses -- 1.4131 1.5527 2.1303 Frc consts -- 1.0378 1.2079 1.6919 IR Inten -- 2.4870 0.1748 27.6220 Raman Activ -- 2.0272 0.2548 0.7536 Depolar (P) -- 0.6953 0.7499 0.7487 Depolar (U) -- 0.8203 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 2 6 0.05 0.01 0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 3 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 0.02 0.02 0.02 4 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 5 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 6 6 -0.04 0.03 -0.07 0.01 0.06 0.00 -0.02 0.02 -0.02 7 1 0.39 -0.11 0.15 0.28 0.00 0.20 -0.01 0.02 0.04 8 1 -0.03 0.15 0.11 0.00 -0.07 0.21 0.02 -0.09 0.22 9 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 -0.01 -0.09 -0.23 10 1 0.39 0.11 0.15 -0.28 0.00 -0.20 0.00 0.02 -0.04 11 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 0.02 0.03 0.11 12 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.11 13 1 0.01 0.01 -0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 14 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 15 6 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 16 6 -0.02 -0.02 -0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 17 6 -0.03 0.02 -0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 18 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 19 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 0.56 0.07 0.03 20 1 0.14 0.22 0.21 0.23 0.00 0.03 -0.57 0.07 -0.03 21 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1166.1069 1182.0690 1189.1533 Red. masses -- 1.5236 1.5746 1.6805 Frc consts -- 1.2207 1.2963 1.4001 IR Inten -- 27.6840 15.4335 2.5438 Raman Activ -- 29.1777 1.6063 8.9288 Depolar (P) -- 0.2228 0.7500 0.4757 Depolar (U) -- 0.3644 0.8571 0.6448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.03 -0.03 -0.01 -0.05 0.06 0.10 -0.01 2 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 3 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 4 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 5 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 6 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 7 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.13 -0.07 0.38 8 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 9 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 10 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.14 0.07 0.38 11 1 -0.01 -0.14 -0.03 0.19 0.02 0.14 -0.19 0.33 -0.04 12 1 -0.01 0.14 -0.03 -0.20 0.02 -0.14 -0.18 -0.33 -0.04 13 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 14 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 15 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 16 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 17 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 18 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 19 1 0.20 0.54 -0.24 0.28 -0.03 0.12 0.13 0.24 -0.09 20 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 21 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 22 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1294.2855 1303.2990 1317.4872 Red. masses -- 1.2207 2.0959 1.5864 Frc consts -- 1.2048 2.0975 1.6224 IR Inten -- 1.1611 221.4532 114.6990 Raman Activ -- 9.8193 61.2353 10.8483 Depolar (P) -- 0.7499 0.2231 0.2191 Depolar (U) -- 0.8571 0.3648 0.3594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 0.03 -0.05 -0.02 0.00 0.02 0.00 2 6 0.03 0.04 -0.02 0.03 0.05 -0.02 0.00 -0.02 0.00 3 6 -0.05 -0.04 0.05 -0.02 -0.02 0.03 0.02 0.00 0.01 4 6 0.01 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 5 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 6 6 0.05 -0.04 -0.05 -0.02 0.02 0.03 0.02 0.00 0.01 7 1 -0.29 -0.06 0.47 -0.20 -0.03 0.32 0.16 0.03 -0.34 8 1 0.01 -0.03 -0.03 0.04 -0.19 -0.14 -0.05 0.25 0.17 9 1 -0.01 -0.03 0.03 0.04 0.19 -0.14 -0.05 -0.25 0.17 10 1 0.29 -0.06 -0.47 -0.19 0.03 0.31 0.16 -0.02 -0.34 11 1 -0.17 0.35 0.14 0.17 -0.41 -0.17 -0.15 0.34 0.13 12 1 0.17 0.35 -0.14 0.17 0.41 -0.17 -0.15 -0.34 0.13 13 1 0.01 -0.09 0.02 -0.02 -0.06 0.05 0.04 -0.04 -0.04 14 1 -0.01 -0.09 -0.02 -0.02 0.05 0.05 0.04 0.04 -0.04 15 6 0.01 0.00 0.00 0.12 -0.06 -0.10 0.08 -0.05 -0.09 16 6 0.00 0.00 0.00 -0.07 -0.05 0.02 -0.02 -0.03 0.03 17 6 0.00 0.00 0.00 -0.07 0.05 0.02 -0.02 0.03 0.03 18 6 -0.01 0.00 0.00 0.12 0.06 -0.10 0.08 0.05 -0.09 19 1 -0.01 -0.02 0.02 0.04 -0.10 0.11 -0.15 -0.21 0.11 20 1 0.01 -0.02 -0.02 0.04 0.10 0.11 -0.15 0.21 0.11 21 8 0.00 0.01 0.00 -0.08 0.00 0.07 -0.05 0.00 0.05 22 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1380.0083 1407.5693 1419.9180 Red. masses -- 1.1121 1.8134 1.0864 Frc consts -- 1.2478 2.1169 1.2906 IR Inten -- 4.9822 21.8957 1.6002 Raman Activ -- 8.6054 31.5339 3.9250 Depolar (P) -- 0.5575 0.2897 0.7500 Depolar (U) -- 0.7159 0.4492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 2 6 0.00 0.01 -0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 3 6 0.04 0.01 0.02 -0.05 0.00 0.09 0.03 0.00 0.02 4 6 -0.04 -0.01 -0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 5 6 -0.04 0.01 -0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 6 6 0.04 -0.01 0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 7 1 -0.13 0.03 0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 8 1 -0.07 0.23 0.22 -0.10 0.43 0.30 -0.09 0.48 0.19 9 1 -0.07 -0.23 0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 10 1 -0.13 -0.03 0.08 0.04 0.00 -0.05 0.01 0.01 0.02 11 1 0.08 -0.17 -0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 12 1 0.08 0.18 -0.06 0.07 0.11 -0.07 -0.02 -0.04 0.01 13 1 0.13 0.42 -0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 14 1 0.13 -0.42 -0.35 -0.04 0.28 0.16 0.06 -0.42 -0.20 15 6 -0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 16 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 17 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 18 6 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 19 1 -0.08 -0.04 0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 20 1 -0.08 0.04 0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 21 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3463 1514.9945 1529.0263 Red. masses -- 1.5291 1.3795 1.4034 Frc consts -- 1.9345 1.8655 1.9331 IR Inten -- 4.8828 7.4936 1.1095 Raman Activ -- 1.6434 0.3275 0.3169 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.06 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.06 0.00 3 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.02 0.09 4 6 0.00 0.00 0.00 -0.01 0.09 0.08 0.02 0.00 -0.04 5 6 0.00 0.00 0.00 0.01 0.09 -0.08 -0.02 0.00 0.04 6 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 -0.09 7 1 0.01 0.00 0.02 0.05 -0.02 -0.11 0.27 0.03 -0.38 8 1 0.01 -0.05 -0.02 0.07 -0.36 -0.23 0.01 0.06 0.02 9 1 -0.01 -0.05 0.02 -0.07 -0.36 0.23 -0.01 0.06 -0.02 10 1 -0.01 0.00 -0.02 -0.05 -0.02 0.11 -0.27 0.03 0.38 11 1 -0.02 0.02 0.00 -0.02 0.08 0.02 -0.23 0.42 0.16 12 1 0.02 0.03 0.00 0.02 0.08 -0.02 0.23 0.42 -0.16 13 1 0.01 0.02 -0.02 -0.06 -0.46 0.24 0.03 0.04 -0.02 14 1 -0.01 0.02 0.02 0.06 -0.46 -0.24 -0.03 0.04 0.02 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.23 0.58 -0.28 0.00 -0.01 0.01 -0.01 0.00 0.00 20 1 -0.23 0.58 0.28 0.00 -0.01 -0.01 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.4354 1600.9465 1655.5419 Red. masses -- 2.3397 1.7049 3.6702 Frc consts -- 3.2924 2.5745 5.9268 IR Inten -- 31.3153 4.0154 7.2621 Raman Activ -- 92.7320 5.2565 6.0239 Depolar (P) -- 0.2791 0.4954 0.7429 Depolar (U) -- 0.4364 0.6626 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 2 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.07 -0.22 0.05 3 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 4 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 5 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 6 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 7 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 8 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.14 0.22 -0.09 9 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 10 1 0.01 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 11 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 0.19 -0.28 -0.12 12 1 0.11 0.19 -0.06 0.20 0.26 -0.16 0.19 0.28 -0.12 13 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 14 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.04 15 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 17 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 18 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 -0.30 -0.16 0.17 -0.05 -0.03 0.04 0.13 0.10 -0.21 20 1 -0.30 0.16 0.17 -0.05 0.03 0.04 0.13 -0.10 -0.21 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 23 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 49 50 51 A A A Frequencies -- 1669.4068 1702.8640 1725.0446 Red. masses -- 1.1689 1.1368 2.6313 Frc consts -- 1.9194 1.9422 4.6133 IR Inten -- 17.5381 6.2598 14.1505 Raman Activ -- 14.0425 19.3692 12.3414 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 2 6 -0.03 -0.03 0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 3 6 0.02 0.01 -0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 4 6 -0.01 -0.04 0.04 0.01 0.02 -0.05 0.01 0.00 0.00 5 6 0.01 -0.04 -0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.01 0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 7 1 -0.03 0.02 0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 8 1 -0.23 0.20 -0.40 0.21 -0.16 0.44 -0.10 0.04 -0.32 9 1 0.22 0.19 0.40 0.21 0.16 0.44 0.09 0.03 0.32 10 1 0.03 0.02 -0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 11 1 -0.03 0.13 0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 12 1 0.03 0.13 -0.02 0.03 0.04 -0.01 -0.10 -0.42 0.04 13 1 -0.35 0.23 0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 14 1 0.35 0.23 -0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 0.01 20 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.7043 2064.5258 3206.9189 Red. masses -- 12.7055 12.3337 1.0742 Frc consts -- 29.3684 30.9730 6.5090 IR Inten -- 637.9514 229.9109 9.0381 Raman Activ -- 34.3038 96.4071 54.1775 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 6 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 0.01 0.00 8 1 0.01 0.03 0.04 -0.01 0.04 0.02 -0.10 -0.03 0.01 9 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 0.10 -0.03 -0.01 10 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 -0.21 -0.46 14 1 -0.02 -0.01 0.03 0.00 0.01 0.01 0.48 -0.21 0.47 15 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 16 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 17 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 18 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 19 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 20 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.1236 3290.1807 3304.7996 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5745 6.9407 7.0230 IR Inten -- 20.7100 3.2952 7.8665 Raman Activ -- 182.1775 18.4113 38.7029 Depolar (P) -- 0.1832 0.7500 0.5742 Depolar (U) -- 0.3096 0.8571 0.7295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 5 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 8 1 -0.15 -0.05 0.03 0.63 0.25 -0.19 0.61 0.25 -0.19 9 1 -0.15 0.05 0.03 -0.63 0.25 0.19 0.61 -0.25 -0.19 10 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 14 1 0.47 -0.20 0.45 0.05 -0.03 0.06 0.09 -0.05 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.4588 3350.4378 3362.7782 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1330 7.1944 7.2865 IR Inten -- 1.1581 4.0710 10.0633 Raman Activ -- 48.8547 88.7817 19.8024 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.02 -0.01 0.02 2 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.02 -0.01 -0.02 3 6 0.00 -0.03 0.00 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 7 1 0.04 0.32 0.04 0.07 0.54 0.06 0.08 0.62 0.07 8 1 0.02 0.01 -0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 9 1 -0.02 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.01 0.01 10 1 -0.04 0.32 -0.04 0.07 -0.54 0.06 -0.08 0.61 -0.07 11 1 -0.32 -0.31 0.44 0.23 0.22 -0.31 0.17 0.16 -0.23 12 1 0.33 -0.30 -0.44 0.23 -0.22 -0.31 -0.17 0.16 0.23 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3373.0549 3469.9907 3487.5971 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3632 7.7394 7.8859 IR Inten -- 13.0895 0.1232 1.2553 Raman Activ -- 212.3942 42.8571 73.3973 Depolar (P) -- 0.1479 0.7500 0.1018 Depolar (U) -- 0.2577 0.8571 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.43 0.05 0.00 0.01 0.00 0.00 0.01 0.00 11 1 -0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.02 0.04 0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.22 0.41 0.52 0.22 -0.42 -0.52 20 1 0.00 0.00 0.00 0.22 0.42 -0.53 0.22 0.42 -0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.214492002.904022628.10337 X 1.00000 -0.00006 -0.00152 Y 0.00006 1.00000 -0.00004 Z 0.00152 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03296 Rotational constants (GHZ): 1.20219 0.90106 0.68671 1 imaginary frequencies ignored. Zero-point vibrational energy 513158.3 (Joules/Mol) 122.64777 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.20 189.16 223.15 277.21 330.92 (Kelvin) 378.92 381.66 580.26 627.54 696.10 846.12 891.18 914.00 933.53 986.66 1138.85 1165.97 1178.85 1219.73 1239.15 1290.97 1332.73 1349.28 1370.85 1401.05 1453.01 1533.91 1535.65 1578.59 1606.31 1653.25 1670.44 1677.77 1700.73 1710.92 1862.19 1875.15 1895.57 1985.52 2025.18 2042.94 2108.30 2179.74 2199.92 2223.53 2303.40 2381.95 2401.90 2450.04 2481.95 2849.79 2970.39 4614.04 4644.54 4733.83 4754.86 4804.73 4820.53 4838.28 4853.07 4992.54 5017.87 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204911 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159904 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397736 Sum of electronic and thermal Free Energies= -605.443687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.712 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.806 31.093 24.827 Vibration 1 0.595 1.980 5.137 Vibration 2 0.612 1.922 2.924 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.879 Vibration 6 0.670 1.740 1.639 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281362D-73 -73.550734 -169.356824 Total V=0 0.224182D+17 16.350601 37.648651 Vib (Bot) 0.299386D-87 -87.523769 -201.530926 Vib (Bot) 1 0.486353D+01 0.686952 1.581765 Vib (Bot) 2 0.155002D+01 0.190337 0.438266 Vib (Bot) 3 0.130540D+01 0.115743 0.266508 Vib (Bot) 4 0.103776D+01 0.016096 0.037063 Vib (Bot) 5 0.856345D+00 -0.067351 -0.155082 Vib (Bot) 6 0.736281D+00 -0.132957 -0.306144 Vib (Bot) 7 0.730301D+00 -0.136498 -0.314298 Vib (Bot) 8 0.440875D+00 -0.355684 -0.818993 Vib (Bot) 9 0.397557D+00 -0.400601 -0.922418 Vib (Bot) 10 0.344550D+00 -0.462747 -1.065515 Vib (Bot) 11 0.257018D+00 -0.590037 -1.358609 Vib (Bot) 12 0.236248D+00 -0.626632 -1.442873 Vib (V=0) 0.238543D+03 2.377567 5.474550 Vib (V=0) 1 0.538917D+01 0.731522 1.684391 Vib (V=0) 2 0.212867D+01 0.328108 0.755496 Vib (V=0) 3 0.189788D+01 0.278268 0.640736 Vib (V=0) 4 0.165193D+01 0.217991 0.501944 Vib (V=0) 5 0.149163D+01 0.173661 0.399868 Vib (V=0) 6 0.139001D+01 0.143016 0.329308 Vib (V=0) 7 0.138506D+01 0.141470 0.325747 Vib (V=0) 8 0.116661D+01 0.066926 0.154104 Vib (V=0) 9 0.113879D+01 0.056443 0.129965 Vib (V=0) 10 0.110722D+01 0.044234 0.101852 Vib (V=0) 11 0.106219D+01 0.026202 0.060333 Vib (V=0) 12 0.105300D+01 0.022430 0.051647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100628D+07 6.002719 13.821771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056173 -0.000127773 0.000026631 2 6 0.000051039 0.000109869 0.000012839 3 6 -0.000037666 -0.000015619 -0.000013457 4 6 -0.000005226 -0.000039552 -0.000010219 5 6 0.000006821 0.000038443 -0.000003664 6 6 -0.000061557 0.000032991 -0.000055572 7 1 0.000027959 -0.000001188 -0.000009423 8 1 0.000009300 0.000003785 -0.000001975 9 1 -0.000003853 -0.000004958 0.000002072 10 1 0.000018919 0.000005865 -0.000011342 11 1 -0.000015182 0.000001155 -0.000003113 12 1 -0.000014907 -0.000005638 -0.000000707 13 1 0.000000088 -0.000002174 0.000008619 14 1 -0.000005115 -0.000000043 0.000001963 15 6 -0.000007583 -0.000024569 0.000061126 16 6 -0.000035853 -0.000012663 -0.000000004 17 6 -0.000011010 0.000023046 0.000044336 18 6 0.000010831 0.000007392 -0.000032500 19 1 0.000001346 -0.000008819 -0.000013176 20 1 -0.000022739 -0.000004970 0.000014981 21 8 0.000001552 0.000021725 -0.000009265 22 8 0.000015575 -0.000014984 0.000004786 23 8 0.000021087 0.000018679 -0.000012938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127773 RMS 0.000030203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079850 RMS 0.000012271 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04831 0.00112 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01662 0.01813 0.02107 0.02108 Eigenvalues --- 0.02470 0.02957 0.03110 0.03753 0.03810 Eigenvalues --- 0.03976 0.04602 0.04733 0.05003 0.05064 Eigenvalues --- 0.05289 0.05474 0.05927 0.06103 0.06958 Eigenvalues --- 0.07805 0.08421 0.08812 0.09751 0.10423 Eigenvalues --- 0.11702 0.13028 0.13961 0.14138 0.14211 Eigenvalues --- 0.16250 0.16874 0.20950 0.21845 0.25180 Eigenvalues --- 0.25996 0.26956 0.27809 0.29437 0.30157 Eigenvalues --- 0.35587 0.36396 0.36503 0.36938 0.38010 Eigenvalues --- 0.38573 0.38889 0.39665 0.39751 0.39781 Eigenvalues --- 0.39805 0.42455 0.42632 0.47394 0.48239 Eigenvalues --- 0.51406 1.01952 1.03428 Eigenvectors required to have negative eigenvalues: R16 R8 D77 D75 R1 1 0.57149 0.57140 0.13656 -0.13632 0.13066 R20 D11 D5 D44 D17 1 -0.12986 0.12670 -0.12669 0.11904 -0.11903 Angle between quadratic step and forces= 74.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090746 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64078 0.00008 0.00000 0.00029 0.00029 2.64107 R2 2.58922 -0.00007 0.00000 -0.00023 -0.00023 2.58899 R3 2.02794 0.00001 0.00000 0.00002 0.00002 2.02796 R4 2.58910 -0.00004 0.00000 -0.00011 -0.00011 2.58899 R5 2.02794 0.00001 0.00000 0.00001 0.00001 2.02796 R6 2.87011 0.00000 0.00000 0.00005 0.00005 2.87016 R7 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R8 4.27295 -0.00003 0.00000 -0.00079 -0.00079 4.27216 R9 2.94588 -0.00002 0.00000 -0.00012 -0.00012 2.94575 R10 2.03895 0.00001 0.00000 0.00002 0.00002 2.03897 R11 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R12 2.87017 0.00001 0.00000 -0.00002 -0.00002 2.87016 R13 2.03895 0.00000 0.00000 0.00002 0.00002 2.03897 R14 2.04990 0.00001 0.00000 0.00003 0.00003 2.04993 R15 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R16 4.27163 -0.00003 0.00000 0.00052 0.00052 4.27215 R17 2.79935 0.00003 0.00000 0.00016 0.00016 2.79951 R18 2.63731 -0.00003 0.00000 -0.00016 -0.00016 2.63715 R19 2.25096 0.00002 0.00000 0.00002 0.00002 2.25098 R20 2.59493 -0.00001 0.00000 -0.00010 -0.00010 2.59484 R21 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R22 2.79954 0.00001 0.00000 -0.00003 -0.00003 2.79951 R23 2.00938 0.00000 0.00000 -0.00002 -0.00002 2.00937 R24 2.63703 0.00001 0.00000 0.00012 0.00012 2.63715 R25 2.25097 0.00002 0.00000 0.00001 0.00001 2.25098 A1 2.07680 -0.00001 0.00000 -0.00002 -0.00002 2.07678 A2 2.08362 0.00000 0.00000 -0.00011 -0.00011 2.08352 A3 2.09568 0.00001 0.00000 0.00016 0.00016 2.09583 A4 2.07678 0.00000 0.00000 -0.00001 -0.00001 2.07678 A5 2.08362 -0.00001 0.00000 -0.00011 -0.00011 2.08352 A6 2.09571 0.00001 0.00000 0.00012 0.00012 2.09583 A7 2.08743 0.00000 0.00000 0.00002 0.00002 2.08745 A8 2.09528 0.00000 0.00000 0.00016 0.00016 2.09544 A9 1.64401 0.00000 0.00000 -0.00008 -0.00008 1.64393 A10 2.02431 0.00000 0.00000 -0.00002 -0.00002 2.02428 A11 1.72107 0.00000 0.00000 0.00011 0.00011 1.72118 A12 1.71429 -0.00001 0.00000 -0.00042 -0.00042 1.71387 A13 1.96496 0.00000 0.00000 0.00008 0.00008 1.96504 A14 1.94442 0.00000 0.00000 0.00002 0.00002 1.94444 A15 1.84982 0.00000 0.00000 -0.00003 -0.00003 1.84978 A16 1.94908 0.00000 0.00000 -0.00006 -0.00006 1.94903 A17 1.89409 0.00000 0.00000 -0.00001 -0.00001 1.89408 A18 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A19 1.96506 0.00000 0.00000 -0.00002 -0.00002 1.96504 A20 1.94894 0.00000 0.00000 0.00009 0.00009 1.94903 A21 1.89406 0.00000 0.00000 0.00002 0.00002 1.89408 A22 1.94455 0.00000 0.00000 -0.00011 -0.00011 1.94444 A23 1.84971 0.00000 0.00000 0.00008 0.00008 1.84978 A24 1.85457 0.00000 0.00000 -0.00005 -0.00005 1.85452 A25 2.08741 0.00000 0.00000 0.00005 0.00005 2.08745 A26 2.09536 0.00000 0.00000 0.00008 0.00008 2.09544 A27 1.64373 0.00001 0.00000 0.00019 0.00019 1.64392 A28 2.02423 0.00000 0.00000 0.00005 0.00005 2.02428 A29 1.72165 -0.00001 0.00000 -0.00047 -0.00047 1.72118 A30 1.71403 0.00000 0.00000 -0.00016 -0.00016 1.71387 A31 1.86174 0.00000 0.00000 -0.00002 -0.00002 1.86172 A32 2.28825 0.00000 0.00000 -0.00008 -0.00008 2.28816 A33 2.13302 0.00000 0.00000 0.00011 0.00011 2.13313 A34 1.68142 0.00000 0.00000 -0.00025 -0.00025 1.68117 A35 1.87454 0.00000 0.00000 0.00004 0.00004 1.87457 A36 1.57893 0.00000 0.00000 0.00039 0.00039 1.57932 A37 1.88505 0.00000 0.00000 0.00001 0.00001 1.88507 A38 2.08970 0.00000 0.00000 -0.00001 -0.00001 2.08969 A39 2.20963 0.00000 0.00000 -0.00011 -0.00011 2.20951 A40 1.87455 0.00001 0.00000 0.00002 0.00002 1.87457 A41 1.68022 0.00002 0.00000 0.00094 0.00094 1.68116 A42 1.58027 -0.00002 0.00000 -0.00095 -0.00095 1.57932 A43 1.88507 -0.00001 0.00000 -0.00001 -0.00001 1.88507 A44 2.20946 0.00000 0.00000 0.00005 0.00005 2.20951 A45 2.08966 0.00000 0.00000 0.00003 0.00003 2.08969 A46 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A47 2.28808 0.00001 0.00000 0.00008 0.00008 2.28816 A48 2.13322 -0.00001 0.00000 -0.00009 -0.00009 2.13313 A49 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 D1 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D2 2.89381 0.00000 0.00000 0.00030 0.00030 2.89411 D3 -2.89419 0.00000 0.00000 0.00008 0.00008 -2.89411 D4 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D5 0.60975 0.00000 0.00000 -0.00011 -0.00011 0.60964 D6 -2.95749 0.00001 0.00000 0.00037 0.00037 -2.95712 D7 -1.17754 0.00001 0.00000 0.00031 0.00031 -1.17723 D8 -2.78122 0.00000 0.00000 -0.00001 -0.00001 -2.78123 D9 -0.06528 0.00001 0.00000 0.00048 0.00048 -0.06480 D10 1.71468 0.00001 0.00000 0.00042 0.00042 1.71509 D11 -0.60973 0.00000 0.00000 0.00010 0.00010 -0.60964 D12 2.95745 -0.00001 0.00000 -0.00033 -0.00033 2.95712 D13 1.17705 0.00000 0.00000 0.00018 0.00018 1.17723 D14 2.78116 0.00000 0.00000 0.00006 0.00006 2.78123 D15 0.06516 -0.00001 0.00000 -0.00036 -0.00036 0.06480 D16 -1.71524 0.00000 0.00000 0.00015 0.00015 -1.71510 D17 0.57380 0.00000 0.00000 -0.00046 -0.00046 0.57334 D18 2.77901 0.00000 0.00000 -0.00046 -0.00046 2.77855 D19 -1.49432 0.00000 0.00000 -0.00047 -0.00047 -1.49479 D20 -2.97664 0.00001 0.00000 -0.00001 -0.00001 -2.97665 D21 -0.77143 0.00001 0.00000 -0.00001 -0.00001 -0.77144 D22 1.23842 0.00001 0.00000 -0.00002 -0.00002 1.23840 D23 -1.16895 0.00000 0.00000 -0.00044 -0.00044 -1.16938 D24 1.03626 0.00000 0.00000 -0.00043 -0.00043 1.03583 D25 3.04612 0.00000 0.00000 -0.00045 -0.00045 3.04567 D26 -2.94809 -0.00001 0.00000 -0.00124 -0.00124 -2.94933 D27 -1.00822 0.00000 0.00000 -0.00131 -0.00131 -1.00954 D28 1.24082 -0.00001 0.00000 -0.00126 -0.00126 1.23955 D29 -0.83975 -0.00001 0.00000 -0.00121 -0.00121 -0.84095 D30 1.10012 -0.00001 0.00000 -0.00128 -0.00128 1.09884 D31 -2.93402 -0.00001 0.00000 -0.00124 -0.00124 -2.93526 D32 1.21988 -0.00001 0.00000 -0.00131 -0.00131 1.21857 D33 -3.12344 -0.00001 0.00000 -0.00138 -0.00138 -3.12482 D34 -0.87439 -0.00001 0.00000 -0.00134 -0.00134 -0.87573 D35 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D36 2.20234 0.00000 0.00000 0.00041 0.00041 2.20274 D37 -2.04238 -0.00001 0.00000 0.00040 0.00040 -2.04198 D38 -2.20321 0.00000 0.00000 0.00046 0.00046 -2.20275 D39 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D40 2.03810 0.00000 0.00000 0.00036 0.00036 2.03846 D41 2.04148 0.00000 0.00000 0.00050 0.00050 2.04197 D42 -2.03887 0.00000 0.00000 0.00040 0.00040 -2.03847 D43 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D44 -0.57304 0.00000 0.00000 -0.00029 -0.00029 -0.57333 D45 2.97742 -0.00001 0.00000 -0.00076 -0.00076 2.97665 D46 1.16973 0.00000 0.00000 -0.00034 -0.00034 1.16939 D47 -2.77824 0.00000 0.00000 -0.00031 -0.00031 -2.77855 D48 0.77222 -0.00001 0.00000 -0.00078 -0.00078 0.77144 D49 -1.03547 0.00000 0.00000 -0.00035 -0.00035 -1.03583 D50 1.49503 0.00000 0.00000 -0.00023 -0.00023 1.49480 D51 -1.23770 -0.00001 0.00000 -0.00070 -0.00070 -1.23840 D52 -3.04539 0.00000 0.00000 -0.00028 -0.00028 -3.04567 D53 1.01088 0.00000 0.00000 -0.00134 -0.00134 1.00954 D54 2.95032 0.00001 0.00000 -0.00098 -0.00098 2.94933 D55 -1.23854 0.00000 0.00000 -0.00101 -0.00101 -1.23955 D56 -1.09748 0.00000 0.00000 -0.00135 -0.00135 -1.09883 D57 0.84195 0.00000 0.00000 -0.00099 -0.00099 0.84096 D58 2.93629 0.00000 0.00000 -0.00102 -0.00102 2.93527 D59 3.12607 0.00000 0.00000 -0.00124 -0.00124 3.12483 D60 -1.21768 0.00000 0.00000 -0.00089 -0.00089 -1.21856 D61 0.87665 0.00000 0.00000 -0.00091 -0.00091 0.87574 D62 1.86081 0.00001 0.00000 -0.00025 -0.00025 1.86056 D63 -0.07026 0.00001 0.00000 -0.00019 -0.00019 -0.07046 D64 -2.77866 0.00001 0.00000 0.00006 0.00006 -2.77860 D65 -1.26027 -0.00001 0.00000 -0.00058 -0.00058 -1.26085 D66 3.09184 -0.00001 0.00000 -0.00052 -0.00052 3.09132 D67 0.38345 -0.00001 0.00000 -0.00027 -0.00027 0.38318 D68 0.11713 0.00000 0.00000 0.00015 0.00015 0.11728 D69 -3.04274 0.00001 0.00000 0.00044 0.00044 -3.04229 D70 -0.00149 0.00001 0.00000 0.00148 0.00148 -0.00001 D71 -1.79638 -0.00002 0.00000 0.00041 0.00041 -1.79597 D72 1.81693 -0.00001 0.00000 0.00025 0.00025 1.81718 D73 1.79474 0.00001 0.00000 0.00122 0.00122 1.79596 D74 -0.00015 -0.00001 0.00000 0.00015 0.00015 0.00000 D75 -2.67003 0.00000 0.00000 -0.00001 -0.00001 -2.67004 D76 -1.81816 0.00001 0.00000 0.00098 0.00098 -1.81719 D77 2.67013 -0.00002 0.00000 -0.00009 -0.00009 2.67004 D78 0.00025 -0.00001 0.00000 -0.00025 -0.00025 0.00000 D79 -1.86011 0.00000 0.00000 -0.00045 -0.00045 -1.86055 D80 1.26118 0.00000 0.00000 -0.00033 -0.00033 1.26085 D81 0.07052 0.00001 0.00000 -0.00006 -0.00006 0.07046 D82 -3.09138 0.00001 0.00000 0.00006 0.00006 -3.09132 D83 2.77850 0.00000 0.00000 0.00010 0.00010 2.77860 D84 -0.38339 0.00000 0.00000 0.00022 0.00022 -0.38318 D85 -0.11721 0.00000 0.00000 -0.00007 -0.00007 -0.11728 D86 3.04247 0.00000 0.00000 -0.00018 -0.00018 3.04229 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003644 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-1.364715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RHF|3-21G|C10H10O3|DAW11|05-Dec-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Regio TS OPTEXO22||0,1|C,-2.3288021616,-0.692447709,-0.6157629803|C,-2 .3253814926,0.7049877684,-0.6156948586|C,-1.3864758021,1.3667004809,0. 1311273815|C,-0.9355430778,0.7821855972,1.4584343821|C,-0.9388657202,- 0.7767012905,1.4581074823|C,-1.3929411392,-1.3588762029,0.1308049371|H ,-1.2563230328,2.4264347058,0.0151744214|H,0.0221320269,1.1785772493,1 .7582738293|H,0.0172760981,-1.1771538818,1.7574447526|H,-1.2679853525, -2.4192375481,0.0147925215|H,-2.896465292,-1.2175512281,-1.3598396791| H,-2.8903562077,1.2329380646,-1.3598090417|H,-1.6562890027,-1.11991326 93,2.1958161626|H,-1.6517950679,1.1281754283,2.1959984068|C,1.41855324 78,1.1394709653,-0.2251476928|C,0.3506873411,0.6859024093,-1.146201432 |C,0.346198902,-0.6872696263,-1.1474632091|C,1.4112780041,-1.149556666 8,-0.2273538712|H,0.0303608315,1.3216813486,-1.9360078323|H,0.02188473 89,-1.3193583458,-1.938623462|O,1.9537106798,-0.007413889,0.3630492963 |O,1.7910557667,-2.2457108942,0.0429848944|O,1.8053163424,2.2325496541 ,0.047711061||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035911|RMSD= 1.315e-009|RMSF=3.020e-005|ZeroPoint=0.1954517|Thermal=0.2049114|Dipol e=-2.1817644,0.0078201,-0.8340242|DipoleDeriv=0.0065879,-0.035689,0.07 05431,-0.3898093,-0.0927748,0.2626477,0.3550241,0.3636688,-0.1956139,0 .0086502,0.0344122,0.0693162,0.3885063,-0.0966348,-0.2630287,0.3529127 ,-0.3655777,-0.1957683,-0.4724184,0.1085516,0.1733111,-0.0415535,0.108 3693,0.0301272,-0.1352931,0.1961302,0.1867919,0.1741235,0.0463173,0.00 86784,-0.0246077,-0.0418503,0.0260931,-0.0546964,0.0320844,0.0147174,0 .1743077,-0.0474365,0.0086424,0.0235515,-0.0418114,-0.0260599,-0.05481 21,-0.0316849,0.0143974,-0.4747354,-0.1049593,0.1731566,0.0451667,0.10 79841,-0.0311438,-0.1354433,-0.1955953,0.186697,0.1103728,0.0034977,-0 .0237767,-0.0029891,-0.0391368,0.0185819,-0.0222789,0.0086079,0.043035 4,-0.0158444,-0.0688339,-0.0789819,-0.0412029,0.0316931,-0.0088276,-0. 0060114,0.0056709,0.0702953,-0.0152461,0.0689867,-0.0788443,0.0415189, 0.0312228,0.0089814,-0.0059606,-0.0056101,0.0703187,0.1107233,-0.00414 76,-0.0238966,0.0023851,-0.0389135,-0.0184498,-0.0225233,-0.0084283,0. 0430593,0.1016616,-0.0046306,-0.0878818,-0.0449929,0.0444902,-0.042708 1,-0.1578007,-0.0861508,0.0296973,0.1018802,0.0043073,-0.0877186,0.044 7606,0.0442229,0.0431557,-0.1573937,0.0870012,0.0296865,0.0034078,-0.0 480933,0.0729118,-0.0277421,0.0678025,0.0091848,0.0513724,0.0788301,-0 .0462922,0.0036377,0.0484395,0.0729923,0.0279619,0.0674854,-0.0094192, 0.0511284,-0.0790709,-0.0463733,1.301235,0.1994711,0.1347441,0.4226038 ,1.7635562,-0.0226985,0.6786129,0.1289939,0.6023307,-0.1470774,-0.3419 057,-0.1262017,-0.6618959,-0.08235,0.1167052,-0.3003037,-0.1663624,-0. 043509,-0.1386702,0.3427433,-0.127128,0.6630293,-0.0876163,-0.1162196, -0.2991836,0.1680515,-0.0424918,1.2965489,-0.1966852,0.1346273,-0.4214 975,1.7676396,0.0245629,0.6759509,-0.1307874,0.6020267,0.0149507,0.033 4368,-0.0046248,-0.0232022,0.0565883,0.0336778,-0.0072971,-0.0074743,0 .046548,0.0145934,-0.0332908,-0.0046867,0.0234327,0.0566668,-0.0335572 ,-0.0069952,0.0075183,0.0463221,-0.7322413,-0.0017882,-0.1826037,-0.00 12062,-1.3459248,-0.0002633,-0.2906322,0.0001323,-0.5297599,-0.7109607 ,0.2796447,-0.0460096,0.4098973,-1.1427418,0.0049392,-0.2531131,0.1957 403,-0.4427837,-0.7154868,-0.2823485,-0.0465688,-0.4121145,-1.1379667, -0.0062812,-0.2552627,-0.1956878,-0.4433319|Polar=102.7868158,0.02484, 111.3805897,4.7484191,0.0215519,74.7552753|PolarDeriv=-14.1529808,-2.6 066933,0.1797794,6.1193897,0.916227,-0.930487,11.3502093,1.7509989,-1. 4963866,-12.3186886,-0.3542891,4.8209716,-3.7825935,0.8236232,-0.77385 55,4.4175566,2.5575601,-1.5813525,-14.1318005,2.709732,0.1614932,6.172 6548,-0.9465815,-0.9531714,-11.2391384,1.8700483,1.4691207,12.2883099, -0.4079542,-4.8160073,-3.7830721,-0.7882299,-0.7719599,4.4161217,-2.57 9239,-1.582508,16.3219571,-4.8776312,-2.4990735,-10.3484897,-0.2827436 ,2.2400815,1.8371524,-2.6847262,-0.4083354,-0.5266908,1.844371,2.00780 52,3.5102163,-0.0692412,4.0363681,-2.2450977,3.895879,2.2986016,-1.750 3329,-1.3810117,0.0045095,-1.2951441,0.9515735,1.7616616,-1.3517618,0. 0551864,3.4913917,0.0127924,-0.5984406,-1.4321069,-0.3315356,0.446535, -0.8974349,1.4691411,-2.5807712,-1.9055381,-1.7404474,1.3936951,-0.021 634,-1.2987762,-0.9483293,1.7690221,1.3628567,0.0288101,-3.4913763,-0. 0127657,-0.5955166,1.4269552,-0.3302964,-0.4505582,-0.8959974,1.481797 5,2.5724752,-1.9077625,16.4609573,4.7329154,-2.56076,-10.3433436,0.337 0542,2.2299329,-1.9516845,-2.685706,0.4498067,0.5859491,1.8397602,-2.0 194765,3.4878232,0.0538445,4.040342,-2.2495221,-3.8819123,2.29783,0.21 11902,1.3176798,0.1938654,-0.2499007,0.1999236,0.6436114,-0.3112597,-0 .6364217,9.1327609,0.291892,-0.4520659,0.1548676,-0.1106986,-0.0243489 ,-0.6529753,0.0221118,1.4485544,-0.0163269,2.9160705,1.6187928,0.86877 95,1.809787,0.5164952,1.1373314,0.6931011,1.3150052,1.1504732,0.306641 ,1.1004368,1.0521045,0.0092167,0.4754338,0.4512989,1.7496052,1.4767697 ,1.832433,2.8985048,-1.6228064,0.8792079,1.8058691,-0.5194956,1.131935 7,-0.6939126,1.3222145,-1.1660038,-0.3120041,1.1027621,-1.0567405,0.00 49822,-0.4718641,0.4550873,1.7420911,-1.4843992,1.8301995,0.1965454,-1 .3209187,0.1612379,-0.2517822,-0.2010616,0.6430504,0.3034606,-0.675066 1,-9.1194792,-0.2929506,-0.4496054,-0.1580552,-0.1064096,0.021336,-0.6 532384,0.0150591,-1.4480069,-0.0165275,-4.2149744,-2.1085818,-1.155385 7,-2.1255546,-0.7317907,-1.4499051,-1.786348,-2.4698685,-2.3147577,-1. 6362473,-1.7684169,-1.2555532,-2.7989942,-1.7676409,-1.175563,-3.83950 14,-2.4583567,-3.6946415,-4.1843085,2.1144238,-1.1663027,-2.1118244,0. 733767,-1.443829,1.7826221,-2.4774551,2.3466314,1.6380179,-1.7809676,1 .2632014,-2.7799122,1.7734561,-1.1934078,-3.8279752,2.4783389,-3.69528 03,-3.1789419,-1.6663468,-0.8638126,2.9827435,1.1842818,-2.7794293,-0. 8483247,-1.2840532,-1.7135096,0.588562,2.3317445,-1.6910263,1.2744158, 1.1054206,1.1909153,-2.9707733,-2.7662911,6.3937414,-3.1628139,1.67222 09,-0.8713425,2.9768385,-1.1882418,-2.7737026,0.8512417,-1.2877717,1.7 279772,-0.5911888,2.338657,1.7014587,1.2645852,-1.1074331,1.2005444,-2 .9606144,2.7795491,6.3942832,-8.1951364,-7.0395542,-5.1580357,-0.24929 18,-0.917779,0.1500771,-7.4248902,-4.3937987,-8.2915606,0.7246703,-1.7 162148,0.5536186,-10.6565088,-3.1131877,-3.7763657,1.939697,-2.7962796 ,-1.6670976,2.3311968,10.7207358,5.2531322,3.1821686,-1.9558338,-1.140 5734,23.2740892,1.3007577,3.9441972,-12.8609263,0.779528,3.3498363,8.0 196509,-2.6064681,1.0981732,-3.8076321,0.5194152,0.696133,1.9864668,-1 0.6858716,5.3533382,3.263507,1.9597219,-1.1534024,-23.29772,1.4505138, -4.0015828,12.8613159,0.6850446,-3.3398979,8.0307579,2.5811981,1.05404 36,-3.803376,-0.4926412,0.6857691,-8.0307135,7.0253811,-5.199526,-0.23 32979,0.8955362,0.1529558,7.4346887,-4.4310731,8.3959194,-0.7467432,-1 .7000094,-0.5611053,-10.5845389,3.1355768,-3.8084936,1.9706447,2.77554 95,-1.6544321,0.1451399,-0.3358599,-1.0056052,-1.8075818,0.5766083,-0. 2224877,0.5175402,0.3969318,2.8836112,-0.0150102,-2.5158271,2.1659609, -1.4596816,0.6216356,-1.5582773,0.8756528,2.755806,-5.2941288,0.151436 9,0.3331451,-1.0249322,-1.8112431,-0.5834302,-0.2396123,-0.5093753,0.3 803115,-2.8686816,0.0099752,-2.5085069,-2.1648232,-1.4730205,-0.622153 3,-1.5459178,0.8573299,-2.7583807,-5.3107769,3.6304299,-0.0165739,0.49 68485,2.8464115,-0.0103937,0.7009923,-0.0343068,-1.182493,0.0059962,-0 .0152815,-0.237815,-0.0056249,4.1992534,-0.013513,0.7448867,2.3759801, -0.0103318,2.5869248,7.6686024,-6.7848989,3.9839852,0.4762705,-0.47336 72,0.2597965,-9.7504459,7.1718182,-14.9651043,0.7633886,1.5189652,-0.6 628747,4.178805,-1.0598622,1.7157662,1.1718522,-4.2514792,1.6444145,7. 8239522,6.8080268,3.9902332,0.49059,0.4878593,0.2661514,9.792206,7.165 8368,14.8388921,-0.7430173,1.5443599,0.6665118,4.2175552,1.0564411,1.7 160608,1.1998513,4.2481916,1.6660427|HyperPolar=364.4452139,-1.1934748 ,-41.8706429,0.4104905,-153.7919631,0.3734563,-24.4842725,9.5809746,-0 .0312786,-37.3963211|PG=C01 [X(C10H10O3)]|NImag=1||0.49448181,-0.00167 459,0.71133722,0.31192314,0.05364848,0.52770614,-0.10958829,0.02668259 ,-0.04224800,0.49445571,-0.02765161,-0.30712170,-0.04254888,0.00276614 ,0.71134431,-0.04205003,0.04275944,-0.12883606,0.31172045,-0.05508443, 0.52783790,0.03786229,-0.10015037,0.02895522,-0.20517603,-0.02911929,- 0.12629632,0.31851596,-0.03009514,-0.04317759,-0.02507370,-0.11629335, -0.20388821,-0.08246262,0.16619104,0.76546790,0.00086775,-0.01281476,0 .00996600,-0.15886777,-0.07811204,-0.21144990,0.23959175,0.01200259,0. 48994613,-0.00915899,0.00894646,-0.00003642,-0.01277417,0.00149322,-0. 03218776,-0.08358277,0.00618189,-0.03302888,0.66763640,0.00667279,-0.0 0586654,0.00150723,-0.00075758,0.02222847,-0.01451078,0.00163220,-0.11 985360,0.02886403,0.03488307,0.49835801,0.00182498,0.00180353,0.001754 57,-0.00938146,0.01022017,-0.02045108,-0.04668170,0.03224467,-0.161648 61,-0.00252640,0.04976478,0.54443164,-0.01278298,-0.00134683,-0.032120 35,-0.00922639,-0.00891706,-0.00004047,0.00715215,0.01195708,0.0045948 6,-0.08892638,-0.00139300,-0.00695803,0.66734163,0.00093341,0.02221889 ,0.01467727,-0.00665594,-0.00578360,-0.00151117,0.00551174,-0.01834768 ,0.01263353,0.00113408,-0.15607869,-0.00581385,-0.03559520,0.49869072, -0.00943597,-0.01015391,-0.02043153,0.00181126,-0.00182103,0.00175129, -0.00013901,0.03685893,0.00400205,-0.00694371,0.00581210,-0.08682338,- 0.00283686,-0.04978664,0.54438604,-0.20443377,0.02910426,-0.12582025,0 .03848950,0.09972983,0.02910646,-0.08330554,-0.00335868,-0.00074147,0. 00708019,-0.00564378,-0.00030666,-0.08366760,-0.00181968,-0.04682724,0 .31697220,0.11627458,-0.20457095,0.08300685,0.02969416,-0.04381265,0.0 2490355,0.00374957,-0.00433553,0.00558940,-0.01209702,-0.01824564,-0.0 3685438,-0.00635415,-0.11980595,-0.03199562,-0.16393399,0.76705193,-0. 15845367,0.07889580,-0.21132433,0.00090469,0.01271660,0.00994261,-0.00 069255,-0.00557884,-0.00549071,0.00453244,-0.01265183,0.00399322,-0.03 319211,-0.02869804,-0.16158255,0.23955087,-0.01309124,0.48970882,-0.00 059222,0.00082809,-0.00953253,0.00341225,-0.03270159,0.00270029,-0.056 60667,-0.03537839,-0.00893968,0.00441693,0.00918573,0.00053190,0.00057 983,0.00304036,-0.00112263,-0.00001335,0.00188293,-0.00045757,0.052558 14,-0.00308150,0.00069067,-0.00003040,0.00130445,-0.01053491,0.0046121 1,-0.04433093,-0.36834466,0.03625571,-0.00217674,-0.00767950,-0.001618 07,0.00022785,0.00076000,0.00110712,0.00070740,0.00041507,0.00020286,0 .04604651,0.38673183,-0.00533021,-0.00318635,0.00350391,-0.00120890,-0 .01972513,0.00593670,-0.00754160,0.03699876,-0.06313006,0.00178660,0.0 3290136,0.00000927,-0.00242337,-0.00137799,-0.00619072,-0.00114936,-0. 00159525,-0.00100642,0.00939500,-0.03899102,0.06397195,-0.00011987,0.0 0097002,0.00018279,-0.00042906,0.00083945,-0.00132595,-0.00555818,-0.0 0272228,-0.00129433,-0.29578312,-0.09562980,-0.07283471,0.00415352,0.0 0223358,0.00277161,0.00080318,0.00097724,0.00006172,0.00011547,0.00051 120,-0.00031462,0.32393038,0.00082997,-0.00111039,0.00004972,0.0008771 9,0.00052698,0.00423627,0.01475187,0.00721065,0.00123359,-0.09616596,- 0.09889296,-0.02686675,-0.03159806,-0.01332380,-0.00917452,-0.00071351 ,-0.00438105,0.00170464,0.00000377,0.00026901,-0.00051121,0.10176152,0 .10550896,-0.00008082,0.00134617,0.00036128,-0.00284570,0.00438021,-0. 00505862,-0.03283029,-0.01542900,-0.01270647,-0.06605543,-0.02694725,- 0.07857728,-0.00020863,0.00164587,-0.00067363,0.00150451,-0.00066980,- 0.00029057,0.00102358,0.00006078,0.00084431,0.07286990,0.02723454,0.09 038824,-0.00043865,-0.00083382,-0.00134373,-0.00012835,-0.00097521,0.0 0018125,0.00080399,-0.00099678,0.00005408,0.00426971,-0.00230529,0.002 80546,-0.29502782,0.09649842,-0.07260580,-0.00560909,0.00277767,-0.001 29942,0.00000661,-0.00012713,0.00027206,0.00159323,-0.00005191,0.00028 933,0.32313688,-0.00087192,0.00053265,-0.00422373,-0.00083306,-0.00109 899,-0.00004927,0.00068992,-0.00437325,-0.00170454,0.03153602,-0.01345 899,0.00913776,0.09701124,-0.09969574,0.02711091,-0.01468058,0.0072579 2,-0.00121036,0.00065081,-0.00045628,0.00103588,0.00005270,0.00203067, 0.00044875,-0.10272801,0.10635301,-0.00286738,-0.00436531,-0.00505841, -0.00008805,-0.00134388,0.00036221,0.00150442,0.00065922,-0.00028923,- 0.00020536,-0.00165211,-0.00067053,-0.06584355,0.02717655,-0.07851045, -0.03276235,0.01557156,-0.01268693,-0.00012759,0.00006360,-0.00003063, 0.00028751,-0.00045033,0.00126321,0.07262287,-0.02746165,0.09031974,0. 00356169,0.03263733,0.00268376,-0.00058714,-0.00082468,-0.00953314,-0. 00002432,-0.00188038,-0.00045839,0.00056220,-0.00303999,-0.00112832,0. 00438108,-0.00924695,0.00054880,-0.05621178,0.03385257,-0.00912822,-0. 00028599,0.00013525,0.00030734,0.00000485,-0.00065420,-0.00012878,0.00 011148,-0.00000210,0.00102273,0.05212442,-0.00137843,-0.01067764,-0.00 462126,0.00308490,0.00067755,0.00007418,-0.00070197,0.00042739,-0.0002 0084,-0.00022881,0.00077529,-0.00109918,0.00211658,-0.00764032,0.00161 570,0.04279169,-0.36871812,-0.03623583,-0.00013434,-0.00002721,0.00010 894,0.00012541,-0.00045362,-0.00006323,-0.00051046,0.00026960,-0.00006 635,-0.04439066,0.38716432,-0.00110022,0.01971270,0.00593313,-0.005310 95,0.00321619,0.00351035,-0.00114549,0.00160117,-0.00100778,-0.0024233 3,0.00139272,-0.00619067,0.00162700,-0.03291281,0.,-0.00772984,-0.0369 7580,-0.06312346,0.00030711,-0.00011030,-0.00005526,0.00026832,-0.0010 3830,-0.00003076,-0.00031264,0.00051282,0.00084309,0.00957905,0.038961 51,0.06397922,-0.14632202,-0.07001434,-0.11986350,0.00545055,-0.001747 91,0.00112985,0.00655515,0.00104059,-0.00376849,-0.00047592,0.00004238 ,0.00090001,0.00250587,0.00509370,-0.00110948,-0.00257925,-0.01445599, -0.02263764,0.00011739,0.00015733,0.00004602,-0.00005149,0.00008669,-0 .00003316,0.00005474,-0.00013865,-0.00060525,-0.00290729,-0.00075675,0 .00321573,0.14218492,-0.07393306,-0.14316951,-0.10523311,-0.02183184,- 0.01321971,-0.02833682,0.00130466,-0.00651556,0.00151442,0.00042608,-0 .00016674,0.00024326,0.00384192,-0.00144765,0.00093865,0.01124226,0.01 333896,0.01732983,-0.00162317,-0.00047544,-0.00065415,-0.00004577,0.00 007264,-0.00002997,0.00025922,0.00033714,0.00103447,-0.00108154,0.0008 0639,0.00045388,0.08108297,0.14940169,-0.12234010,-0.10991244,-0.20420 427,-0.00052454,0.00741921,0.00402333,-0.00447170,0.00032853,0.0036258 3,0.00068310,0.00071898,-0.00034277,-0.00740638,-0.00011931,0.00188781 ,-0.01330882,-0.01198271,-0.00920800,0.00010216,0.00002348,-0.00003232 ,0.00002851,-0.00009783,0.00007099,-0.00036144,-0.00062278,-0.00143199 ,0.00396218,0.00142117,-0.00204412,0.13921966,0.11271826,0.20898270,0. 00556081,0.00165885,0.00127106,-0.14557865,0.07000908,-0.11933289,-0.0 0255279,0.01453681,-0.02271716,0.00246535,-0.00511213,-0.00111591,-0.0 0047831,-0.00004128,0.00089973,0.00654482,-0.00110307,-0.00378053,-0.0 0290014,0.00077560,0.00321429,0.00005440,0.00014049,-0.00061010,-0.000 05174,-0.00008585,-0.00003290,0.00012466,-0.00015967,0.00004872,-0.002 33666,0.00005147,0.00257645,0.14134776,0.02173889,-0.01334245,0.028331 53,0.07393523,-0.14388895,0.10583262,-0.01116177,0.01332212,-0.0172188 4,-0.00385865,-0.00140361,-0.00093436,-0.00042473,-0.00016404,-0.00024 809,-0.00136931,-0.00650300,-0.00149649,0.00109955,0.00079792,-0.00046 950,-0.00025790,0.00033777,-0.00103098,0.00004626,0.00007282,0.0000301 6,0.00162055,-0.00048194,0.00065318,-0.00003437,0.00108885,-0.00053764 ,-0.08103541,0.15021584,-0.00055486,-0.00742097,0.00402409,-0.12177932 ,0.11052506,-0.20420720,-0.01325656,0.01205303,-0.00921580,-0.00740689 ,0.00015318,0.00188633,0.00067977,-0.00072189,-0.00034380,-0.00447349, -0.00030844,0.00362827,0.00395672,-0.00144098,-0.00204364,-0.00035901, 0.00062497,-0.00143181,0.00002904,0.00009750,0.00007105,0.00010250,-0. 00002445,-0.00003195,0.00257842,0.00052483,-0.00082843,0.13864530,-0.1 1341015,0.20899704,0.00043633,-0.00000819,-0.00231417,0.00037111,-0.00 105326,0.00007116,0.00028572,0.00063487,-0.00037446,0.00004089,0.00302 129,-0.00073570,-0.18512494,-0.05824528,0.12650566,0.00727043,0.004136 19,-0.01005555,0.00011741,0.00000755,0.00000425,0.00063363,-0.00025502 ,-0.00003848,-0.02527395,-0.01074294,0.02590345,0.00031914,0.00036886, 0.00070944,-0.00047178,-0.00012722,0.00060024,0.00000184,0.00001562,-0 .00000775,0.19913402,0.00087110,-0.00176806,-0.00024565,0.00168449,0.0 0111476,0.00014214,-0.00159921,-0.00423044,-0.00267552,-0.02422211,-0. 02072192,0.02543669,-0.05500171,-0.07804737,0.05643215,0.00779066,0.00 545595,-0.01304671,-0.00045770,-0.00004850,0.00171293,0.00016042,-0.00 424559,0.00037647,0.00923211,0.00451439,-0.00999207,-0.00000062,-0.000 09973,0.00075469,-0.00043223,-0.00011194,0.00053393,0.00001546,0.00004 705,0.00004458,0.06172944,0.09616414,0.00130536,-0.00445108,0.00116256 ,0.00207695,0.00220509,0.00065634,-0.00152768,-0.00037039,-0.00018534, -0.00078430,-0.00187770,0.00171929,0.12830151,0.06090164,-0.18415482,0 .01774301,0.00891235,-0.03408445,0.00008054,-0.00000876,0.00002817,-0. 00044962,-0.00023005,-0.00003347,-0.00633900,-0.00365935,0.00874530,-0 .00009438,-0.00061324,0.00050238,-0.00114122,-0.00017211,0.00099663,0. 00004477,0.00000597,-0.00013712,-0.13886432,-0.05827799,0.20522255,0.0 0036770,0.00106002,0.00006988,0.00043312,-0.00000193,-0.00231680,0.007 21577,-0.00413944,-0.00998516,-0.18473422,0.05866939,0.12627012,0.0001 3313,-0.00310573,-0.00084486,0.00029148,-0.00065412,-0.00036202,0.0003 1559,-0.00037045,0.00070579,-0.02527937,0.01085853,0.02593380,0.000635 12,0.00023426,-0.00004009,0.00011859,-0.00000833,-0.00000239,0.0000014 4,-0.00001546,-0.00000771,-0.00046898,0.00012893,0.00059775,0.00267765 ,-0.00046519,-0.00077917,0.19870901,-0.00168182,0.00111606,-0.00014044 ,-0.00088074,-0.00176163,0.00025345,-0.00781177,0.00550610,0.01309628, 0.05542336,-0.07849067,-0.05689715,0.02414767,-0.02080237,-0.02542266, 0.00157813,-0.00422632,0.00267256,0.00000075,-0.00009991,-0.00075852,- 0.00910780,0.00450367,0.00987435,-0.00018107,-0.00425197,-0.00037841,0 .00045803,-0.00004970,-0.00171194,-0.00001522,0.00004724,-0.00004455,0 .00043444,-0.00011472,-0.00053718,0.00046324,0.00191003,-0.00114692,-0 .06213268,0.09664302,0.00206752,-0.00221839,0.00065678,0.00132782,0.00 444784,0.00116508,0.01771076,-0.00897170,-0.03407779,0.12804031,-0.061 37675,-0.18408137,-0.00076771,0.00187157,0.00170931,-0.00152714,0.0003 7472,-0.00018500,-0.00009285,0.00061390,0.00049904,-0.00633900,0.00368 793,0.00875500,-0.00044895,0.00023133,-0.00003262,0.00008028,0.0000082 4,0.00002778,0.00004468,-0.00000624,-0.00013717,-0.00114014,0.00017783 ,0.00099676,-0.00077405,0.00115042,0.00254483,-0.13862682,0.05879568,0 .20514025,0.00245107,0.00078063,-0.00163396,-0.00101528,0.00341030,0.0 0137871,-0.02322760,0.00053850,0.00535499,0.00063254,-0.00185671,0.000 38775,-0.00015888,-0.00059911,0.00098955,0.00556076,-0.00116765,0.0001 1998,0.00131686,0.00018532,-0.00093260,-0.00119827,0.00024759,0.003186 26,-0.00007490,0.00046266,-0.00050391,-0.00015991,-0.00001269,0.000186 64,-0.00031981,0.00013731,0.00023708,0.00038441,-0.00001727,0.00006179 ,0.00002523,0.00019716,-0.00009604,-0.00015942,0.00068997,-0.00138729, 0.46898722,0.00078478,-0.00077314,-0.00066669,0.00227512,-0.00113466,- 0.00119353,-0.00139907,0.00304226,0.00482378,0.00209474,-0.00089943,-0 .00051033,-0.00270564,0.00044762,-0.00076330,-0.00073918,-0.00252376,0 .00042094,0.00422389,-0.00206215,-0.00031055,-0.00077068,0.00528828,-0 .00245114,-0.00021601,-0.00143547,0.00153103,-0.00080789,-0.00028661,- 0.00002871,0.00001187,-0.00021605,0.00015909,-0.00016993,-0.00003707,0 .00017381,0.00093821,-0.00046478,0.00014927,-0.00015742,-0.00004007,-0 .00051631,0.26618852,1.11977219,0.00118135,0.01519076,-0.00932764,-0.0 0621498,-0.00532877,-0.00466833,0.00581055,0.00161482,0.00880124,0.004 99206,0.00133682,-0.00014403,-0.00174306,0.00060018,0.00207833,0.02250 567,-0.00234591,0.00076756,0.00099837,-0.00048695,-0.00065308,0.004181 84,-0.00086633,-0.00585329,-0.00029169,0.00095699,-0.00111496,-0.00080 917,-0.00011237,0.00019273,-0.00116841,0.00005253,0.00061165,-0.000363 94,-0.00042692,0.00037716,-0.00049199,-0.00023506,0.00026274,-0.001551 90,0.00052441,-0.00107812,0.18042643,0.17958894,0.40404722,-0.02721148 ,0.03347559,-0.00705452,-0.03820191,-0.05439533,-0.01472581,0.07036766 ,-0.00667904,-0.01549883,-0.01010669,0.00108129,0.00726222,-0.00178498 ,0.00006024,0.00046439,0.02582710,-0.00337997,-0.00202756,-0.00394811, 0.00107632,0.00281600,-0.00075905,-0.00006387,-0.00196230,-0.00009778, -0.00025390,-0.00012243,-0.00073306,0.00055883,0.00096243,-0.00051847, 0.00064843,0.00086217,-0.00177333,-0.00000827,0.00113185,-0.00047796,- 0.00002250,0.00010072,0.00022617,-0.00100938,0.00151147,-0.13387123,-0 .01069519,-0.05031935,0.31247422,0.02702740,-0.06694192,0.02651408,0.0 3587392,0.06109861,0.02556972,-0.08145936,-0.01322904,0.00975171,0.006 01648,0.00034420,-0.00335185,0.00881014,0.00036872,-0.00583183,-0.0855 5612,-0.00423278,0.00877673,0.00756544,-0.00154918,-0.00629088,0.00017 915,-0.00059581,0.00177794,0.00043219,0.00036205,0.00170777,0.00203970 ,-0.00011411,-0.00187332,0.00287790,-0.00040246,-0.00224073,0.00289257 ,0.00035536,-0.00238691,0.00015350,-0.00045509,-0.00206081,0.00035100, 0.00023273,-0.00046000,-0.03511453,-0.10135507,-0.00020534,0.01357476, 0.77295665,0.01151499,-0.03447679,0.01525436,0.02300616,0.03445969,0.0 0974254,-0.05118748,0.00701446,-0.00508688,0.01228439,-0.00281272,-0.0 1177981,0.00361042,-0.00052807,-0.00173748,-0.03637043,0.00635587,0.00 059777,0.00099531,0.00062391,-0.00077275,0.00040033,-0.00022178,0.0013 7189,0.00015659,0.00033716,0.00077407,0.00156506,0.00032822,-0.0014972 9,0.00167318,-0.00014178,-0.00121430,0.00094918,0.00054883,-0.00104115 ,0.00026639,-0.00027997,-0.00047601,-0.00058467,0.00160038,-0.00274857 ,-0.06017473,-0.00260015,-0.13311590,0.26415821,-0.20282440,0.50970325 ,-0.03816625,0.05494209,-0.01487909,-0.02753144,-0.03370159,-0.0072148 0,0.02636836,0.00322027,-0.00204421,-0.00183847,-0.00003981,0.00050130 ,-0.01012685,-0.00102291,0.00726205,0.07086156,0.00623131,-0.01560113, -0.00074799,-0.00056046,0.00097285,-0.00009868,0.00025445,-0.00013746, -0.00075843,0.00006411,-0.00197617,-0.00400448,-0.00106649,0.00285798, -0.00178550,0.00001890,0.00114433,-0.00053941,-0.00065034,0.00087576,0 .00022678,0.00100469,0.00150696,-0.00048009,0.00002019,0.00011445,-0.0 1477125,-0.03156783,-0.02393525,-0.09391758,0.05164381,-0.00819191,0.3 1242416,-0.03540903,0.06103387,-0.02549420,-0.02721277,-0.06665088,-0. 02649489,0.08538989,-0.00466676,-0.00869076,-0.00880651,0.00041772,0.0 0583562,-0.00595303,0.00039207,0.00329985,0.08106668,-0.01369470,-0.00 975240,-0.00203224,-0.00010455,0.00186565,-0.00042697,0.00036444,-0.00 170970,-0.00018053,-0.00059405,-0.00176470,-0.00756336,-0.00151615,0.0 0628905,-0.00288023,0.00036818,0.00238020,-0.00288011,-0.00038563,0.00 223813,-0.00035159,0.00022603,0.00044895,-0.00015495,-0.00045477,0.002 06186,-0.01616985,-0.03370179,-0.03915539,-0.05352574,-0.38569028,0.03 140768,-0.01109694,0.77227565,0.02283702,-0.03455150,0.00970198,0.0116 7004,0.03436939,0.01523359,-0.03631470,-0.00615201,0.00055029,0.003603 63,0.00050535,-0.00173678,0.01230312,0.00276364,-0.01178753,-0.0512292 9,-0.00678278,-0.00505529,0.00155415,-0.00033331,-0.00148818,0.0001563 0,-0.00034034,0.00077248,0.00040198,0.00021431,0.00137542,0.00099600,- 0.00062034,-0.00077302,0.00093957,-0.00055499,-0.00103569,0.00167132,0 .00013437,-0.00121381,-0.00059658,-0.00160285,-0.00275094,0.00026893,0 .00027840,-0.00047428,-0.00860133,-0.02737292,-0.00360923,-0.00849393, -0.03190670,-0.12888554,0.26546406,0.20171422,0.51035684,-0.00104978,- 0.00340233,0.00138868,0.00243406,-0.00079623,-0.00161421,0.00554527,0. 00111945,0.00012085,-0.00013698,0.00059821,0.00099221,0.00063904,0.001 84981,0.00039184,-0.02328284,-0.00040125,0.00535517,-0.00015568,0.0000 1235,0.00018591,-0.00007607,-0.00046666,-0.00051475,-0.00118567,-0.000 19955,0.00320516,0.00128476,-0.00020604,-0.00092718,0.00038521,0.00001 407,0.00006096,-0.00031876,-0.00013727,0.00023478,-0.00016238,-0.00068 867,-0.00138499,0.00001818,-0.00019868,-0.00009787,0.02612332,-0.01772 034,0.03486936,-0.01443344,0.01600090,-0.00841303,-0.13351836,0.035469 13,-0.06008569,0.46563599,-0.00226292,-0.00111954,0.00118059,-0.000809 86,-0.00073850,0.00069949,0.00065248,-0.00253885,-0.00043109,0.0027088 9,0.00041752,0.00074273,-0.00209619,-0.00093665,0.00054306,0.00154801, 0.00306522,-0.00486247,0.00080452,-0.00028819,0.00002661,0.00020926,-0 .00142120,-0.00151857,0.00082083,0.00530479,0.00239457,-0.00427416,-0. 00205054,0.00032381,0.00016655,-0.00003725,-0.00017603,-0.00000916,-0. 00021559,-0.00016183,0.00014549,-0.00003126,0.00052253,-0.00093514,-0. 00045916,-0.00014779,0.01662926,-0.12998020,0.02014835,0.03147623,-0.0 3411382,0.02735140,0.01100170,-0.10163112,0.00303107,-0.26227174,1.124 19797,-0.00622003,0.00540131,-0.00466829,0.00108122,-0.01523142,-0.009 32609,0.02252278,0.00222294,0.00077198,-0.00175878,-0.00059079,0.00208 096,0.00498296,-0.00136665,-0.00013724,0.00588373,-0.00164664,0.008766 96,-0.00080629,0.00011599,0.00019182,-0.00029612,-0.00094594,-0.001111 69,0.00417761,0.00084218,-0.00586780,0.00099764,0.00047833,-0.00064798 ,-0.00036367,0.00042918,0.00037722,-0.00116905,-0.00004655,0.00061241, -0.00155836,-0.00051294,-0.00107484,-0.00048849,0.00023815,0.00026408, 0.03476325,-0.02070347,0.02952781,-0.02360830,0.03922421,-0.00351507,- 0.05029418,0.00058531,-0.13303202,0.17867817,-0.17902081,0.40321922,0. 00367948,-0.00683082,0.00159466,0.00272530,0.00820936,0.00763585,-0.01 628295,-0.00327939,0.00914214,0.00021989,0.00043217,0.00042452,0.00060 212,0.00016679,-0.00057836,-0.00754877,-0.00096364,0.00089357,0.001260 75,-0.00005381,-0.00060569,0.00013009,0.00010276,0.00025214,0.00000503 ,0.00001907,0.00023066,0.00002382,-0.00007664,-0.00013772,0.00019579,- 0.00017439,-0.00020480,0.00011221,0.00008861,-0.00059618,0.00005659,0. 00004191,-0.00016568,0.00013368,-0.00013491,0.00022258,-0.00385525,0.0 1833463,-0.01457726,-0.06967751,0.04549618,-0.09546067,0.00715470,0.00 709508,-0.00090920,0.00373197,-0.00326647,-0.00377269,0.08367867,-0.00 034048,0.00082628,-0.00022281,-0.00071570,-0.00079125,-0.00120302,0.00 191922,0.00133002,-0.00187801,0.00018601,-0.00028454,-0.00048147,-0.00 010048,-0.00006861,0.00015764,0.00154587,-0.00054711,-0.00020195,0.000 10686,0.00018403,-0.00035505,0.00000514,-0.00001083,0.00003643,-0.0000 4779,-0.00004481,-0.00006436,-0.00015534,-0.00001572,0.00017534,-0.000 11147,-0.00004850,0.00003982,-0.00012708,0.00019362,0.00013689,-0.0000 3493,0.00006389,0.00005426,-0.00001481,0.00010507,-0.00018352,-0.00196 415,0.00944560,-0.01103104,0.05910294,-0.18725702,0.15147175,0.0126977 1,-0.00924737,0.02733674,-0.00474100,-0.00729497,-0.00096587,-0.066636 11,0.18936757,-0.00288579,0.00586769,-0.00124448,-0.00353058,-0.007145 78,-0.00204054,0.01072883,0.00214857,-0.00640312,-0.00023699,-0.000480 53,-0.00046329,-0.00070234,-0.00026996,0.00042212,0.00560356,-0.000159 91,-0.00057542,-0.00027986,-0.00066641,0.00009816,0.00000893,0.0001328 2,-0.00008525,-0.00003054,-0.00008516,-0.00010394,-0.00010302,0.000042 27,0.00020332,-0.00017489,0.00001186,0.00013264,0.00012726,-0.00008289 ,0.00018265,-0.00000330,0.00003329,0.00018096,0.00005421,0.00010806,-0 .00010902,0.00146997,0.01619543,-0.00878409,-0.10295034,0.16282905,-0. 24576324,0.00112314,-0.01131896,0.01370858,-0.00562988,-0.00558912,-0. 00013033,0.09591532,-0.16210294,0.25062144,0.00268578,-0.00821660,0.00 765433,0.00370822,0.00679904,0.00158668,-0.00753795,0.00099490,0.00088 786,0.00060253,-0.00017181,-0.00057904,0.00020859,-0.00043845,0.000433 55,-0.01623943,0.00336820,0.00915923,0.00002591,0.00007642,-0.00013921 ,0.00000457,-0.00001895,0.00023167,0.00012937,-0.00010451,0.00025183,0 .00126183,0.00004980,-0.00060701,0.00011197,-0.00008770,-0.00059735,0. 00019620,0.00017406,-0.00020425,0.00013612,0.00013713,0.00022624,0.000 05634,-0.00004123,-0.00016648,0.00379000,0.00320585,-0.00376353,0.0070 2974,-0.00718931,-0.00109222,-0.07038967,-0.04603980,-0.09650063,-0.00 395335,-0.01823801,-0.01453336,-0.00248168,0.00031026,0.00225139,0.084 52916,0.00070391,-0.00075272,0.00116063,0.00032493,0.00079120,0.000213 49,-0.00150926,-0.00054537,0.00019577,0.00009751,-0.00006917,-0.000154 53,-0.00019210,-0.00028181,0.00048164,-0.00181817,0.00132136,0.0018362 7,0.00015512,-0.00001709,-0.00017483,0.00004750,-0.00004449,0.00006341 ,-0.00000640,-0.00000988,-0.00003847,-0.00010949,0.00018247,0.00035614 ,0.00012693,0.00019387,-0.00013387,0.00011068,-0.00005024,-0.00003872, 0.00001476,0.00010516,0.00018324,0.00003504,0.00006453,-0.00005359,0.0 0468004,-0.00736059,0.00097408,-0.01280950,-0.00908871,-0.02737596,-0. 05963871,-0.18593841,-0.15071558,0.00205012,0.00955606,0.01115964,-0.0 0029218,0.00114293,0.00120742,0.06709988,0.18784558,-0.00348465,0.0071 4827,-0.00203864,-0.00291116,-0.00583593,-0.00123657,0.00558581,0.0001 2857,-0.00056769,-0.00069940,0.00027403,0.00042147,-0.00022938,0.00048 515,-0.00046795,0.01068005,-0.00219917,-0.00640584,-0.00010183,-0.0000 4208,0.00020200,-0.00002941,0.00008454,-0.00010467,0.00000881,-0.00013 250,-0.00008381,-0.00027803,0.00066567,0.00009745,0.00013033,0.0000827 9,0.00018255,-0.00017388,-0.00001152,0.00013187,0.00005324,-0.00010953 ,-0.00011016,-0.00000395,-0.00003315,0.00018066,-0.00558766,0.00560735 ,-0.00011710,0.00117650,0.01125780,0.01366780,-0.10405737,-0.16202056, -0.24639301,0.00137083,-0.01615843,-0.00879164,0.00224276,-0.00121689, -0.00102677,0.09705364,0.16133973,0.25127806,-0.00140059,0.00293957,-0 .00108808,-0.00143064,-0.00290895,-0.00107058,0.00370352,-0.00031508,- 0.00066517,0.00049616,0.00028742,0.00040623,0.00049549,-0.00032334,0.0 0043213,0.00375575,0.00029019,-0.00067336,-0.00025782,-0.00007278,0.00 008303,-0.00104451,-0.00037722,0.00041477,-0.00108098,0.00038157,0.000 41277,-0.00025866,0.00007710,0.00008719,-0.00004508,0.00001481,0.00007 842,-0.00004327,-0.00001421,0.00007765,-0.00022482,0.00010637,-0.00006 363,-0.00021676,-0.00010110,-0.00005920,-0.13330390,0.02303089,-0.0621 9856,-0.01713996,0.02954636,-0.03771479,-0.01746721,-0.02944871,-0.037 86614,-0.13369170,-0.02288589,-0.06251076,-0.00334152,-0.00424940,-0.0 0297795,-0.00332789,0.00429725,-0.00297989,0.24880067,0.00266799,0.003 44819,-0.00201140,-0.00262365,0.00349806,0.00201040,-0.00794228,-0.000 81707,0.00125068,-0.00086884,-0.00061745,-0.00071176,0.00086342,-0.000 62376,0.00070942,0.00790699,-0.00086632,-0.00123911,-0.00037787,0.0004 7120,-0.00051992,0.00038294,-0.00034991,0.00101040,-0.00039187,-0.0003 4537,-0.00100906,0.00038723,0.00047154,0.00051769,-0.00027424,0.000027 47,0.00008964,0.00027449,0.00002636,-0.00008952,-0.00014834,0.00038114 ,0.00009238,0.00015105,0.00038241,-0.00009358,0.03252318,-0.12241178,0 .03627523,0.02013163,-0.01462306,0.01486524,-0.02003958,-0.01426263,-0 .01458911,-0.03240224,-0.12215376,-0.03594497,0.00135251,0.00336420,0. 00207541,-0.00129978,0.00334182,-0.00204573,0.00060887,0.47304964,-0.0 0078767,-0.00074078,0.00237956,-0.00079242,0.00075407,0.00238032,-0.00 181397,-0.00026143,-0.00249371,-0.00144772,-0.00068788,-0.00145056,-0. 00144476,0.00072830,-0.00147572,-0.00179863,0.00026571,-0.00249974,0.0 0012006,-0.00016077,0.00026111,0.00064099,0.00262187,0.00074600,0.0006 4908,-0.00264576,0.00075316,0.00012122,0.00016042,0.00026168,0.0003439 6,-0.00007730,-0.00002969,0.00034457,0.00007491,-0.00003064,0.00100325 ,0.00010320,0.00058132,0.00099148,-0.00011092,0.00057727,-0.06059234,0 .02581731,-0.13126457,-0.03354376,0.01575522,-0.01878740,-0.03368710,- 0.01553110,-0.01886022,-0.06086675,-0.02549264,-0.13142638,-0.00447130 ,-0.00233828,-0.00062509,-0.00445891,0.00237519,-0.00062469,0.18640239 ,-0.00028456,0.24726765,0.00041918,-0.00015585,0.00122697,-0.00023488, 0.00137652,0.00096855,-0.00234695,-0.00034104,-0.00025085,-0.00026650, -0.00013125,-0.00020902,-0.00062902,0.00043824,0.00014373,0.00181067,0 .00091423,-0.00196364,0.00009542,-0.00004574,-0.00005802,0.00006110,0. 00012043,0.00006625,-0.00107990,-0.00034182,-0.00032914,0.00119530,0.0 0041150,-0.00009396,-0.00000216,-0.00004602,-0.00012408,0.00025177,0.0 0007534,-0.00020747,0.00004456,-0.00002064,0.00026719,-0.00003928,0.00 006072,0.00003785,-0.00360451,0.00026028,-0.00830523,-0.00144528,-0.00 141196,-0.00697492,0.00053244,0.03962731,-0.01425643,-0.19033428,0.250 94262,-0.07752322,-0.00049894,0.00249331,0.00187460,-0.00002066,-0.000 87161,0.00036439,0.02848078,-0.02144306,0.00753591,0.16645263,-0.00078 648,0.00277462,-0.00185153,-0.00068058,-0.00360336,-0.00229977,0.00506 339,0.00123715,0.00053015,-0.00138631,-0.00021112,0.00019801,0.0013145 6,0.00039195,0.00032366,-0.00034143,-0.00270490,0.00403086,-0.00047022 ,0.00020414,0.00001139,-0.00019990,0.00039436,0.00051077,-0.00071528,- 0.00166559,-0.00106950,0.00242748,0.00115439,-0.00025805,-0.00008840,0 .00006950,0.00028728,-0.00026465,0.00005998,0.00025387,-0.00031985,0.0 0004240,-0.00048454,0.00034301,0.00019858,0.00012222,-0.01653059,0.025 20479,-0.01918242,-0.00004579,0.00684006,0.00552148,0.01817106,-0.0233 7797,0.01063640,0.24978226,-0.76258082,0.17699047,0.00144048,-0.000439 22,0.00004366,0.00107254,0.00002458,0.00278733,0.01038743,-0.10563373, 0.00388659,-0.26999043,0.87576556,0.00182361,-0.00269672,0.00190225,0. 00027210,0.00478007,0.00282153,-0.00614469,-0.00064076,-0.00069565,0.0 0118955,0.00020946,-0.00047259,-0.00136893,-0.00015864,-0.00144897,-0. 00237594,0.00095073,-0.00319321,0.00012618,-0.00005458,0.00011313,0.00 014961,0.00010100,0.00010589,0.00123500,0.00097240,0.00126899,-0.00043 337,-0.00026212,-0.00026177,0.00025191,-0.00013438,-0.00015853,0.00039 131,-0.00000899,-0.00022358,0.00063486,0.00005825,0.00043687,0.0000623 3,-0.00019976,-0.00003267,-0.00796138,0.00173271,-0.00431689,-0.001639 98,-0.00641279,-0.00329908,-0.01820823,0.03735243,0.00870905,-0.079384 59,0.17820377,-0.14180774,0.00054360,0.00128825,0.00056254,0.00237276, -0.00156704,0.00124645,0.01066681,-0.02671792,0.02715744,0.09628687,-0 .18387046,0.11045004,-0.00024127,-0.00139175,0.00098411,0.00042240,0.0 0016169,0.00122951,0.00182587,-0.00093642,-0.00197945,-0.00063858,-0.0 0042482,0.00015023,-0.00025828,0.00013348,-0.00021039,-0.00237623,0.00 036202,-0.00025272,0.00116938,-0.00040404,-0.00008557,-0.00108675,0.00 033010,-0.00032629,0.00006110,-0.00011947,0.00006278,0.00009881,0.0000 4662,-0.00005890,0.00025237,-0.00007594,-0.00020836,-0.00000217,0.0000 4646,-0.00012552,-0.00004161,-0.00006036,0.00003677,0.00004517,0.00001 991,0.00026977,-0.19355121,-0.25439959,-0.07923133,0.00017291,-0.03975 013,-0.01441534,-0.00142636,0.00148428,-0.00701220,-0.00349851,-0.0000 5630,-0.00818407,-0.00002346,0.00087141,0.00034827,-0.00052570,-0.0024 9627,0.00187025,0.02854294,0.02056143,0.00755242,0.00115854,0.00181771 ,0.00151060,0.16992064,0.00066214,-0.00358629,0.00228744,0.00079195,0. 00274905,0.00183945,0.00032931,-0.00267998,-0.00401523,-0.00131685,0.0 0039933,-0.00033354,0.00138770,-0.00022193,-0.00019324,-0.00503733,0.0 0126237,-0.00052182,-0.00241882,0.00116369,0.00025885,0.00070557,-0.00 167779,0.00108353,0.00020085,0.00039534,-0.00051271,0.00047321,0.00020 247,-0.00001164,0.00026291,0.00005885,-0.00025171,0.00008840,0.0000695 5,-0.00028479,-0.00034240,0.00019975,-0.00012277,0.00032437,0.00004183 ,0.00048432,-0.25323791,-0.75851813,-0.17788659,-0.01829780,-0.0229100 4,-0.01062446,0.00011438,0.00683909,-0.00546145,0.01673570,0.02504985, 0.01928833,-0.00107121,0.00002672,-0.00279386,-0.00144195,-0.00041110, -0.00005574,-0.01127116,-0.10575721,-0.00421139,-0.00192107,-0.0141453 6,-0.00292492,0.27427999,0.87144992,0.00024567,-0.00478516,0.00282704, 0.00183312,0.00268370,0.00191062,-0.00236638,-0.00093579,-0.00321478,- 0.00137071,0.00014830,-0.00146399,0.00118629,-0.00021867,-0.00047119,- 0.00615696,0.00067691,-0.00069331,-0.00043056,0.00026419,-0.00025653,0 .00123438,-0.00096851,0.00127822,0.00015006,-0.00010288,0.00010508,0.0 0012826,0.00005459,0.00011293,0.00039239,0.00000689,-0.00022405,0.0002 5254,0.00013353,-0.00015871,0.00006279,0.00019955,-0.00003280,0.000639 74,-0.00006012,0.00043979,-0.08109117,-0.17908256,-0.14261918,-0.01849 885,-0.03731868,0.00860879,-0.00159599,0.00645371,-0.00331270,-0.00793 498,-0.00160921,-0.00427536,0.00238175,0.00154807,0.00124217,0.0005328 2,-0.00129405,0.00056023,0.01080674,0.02636014,0.02720292,0.00152365,0 .00288211,0.00113649,0.09807542,0.18496394,0.11129833||-0.00005617,0.0 0012777,-0.00002663,-0.00005104,-0.00010987,-0.00001284,0.00003767,0.0 0001562,0.00001346,0.00000523,0.00003955,0.00001022,-0.00000682,-0.000 03844,0.00000366,0.00006156,-0.00003299,0.00005557,-0.00002796,0.00000 119,0.00000942,-0.00000930,-0.00000379,0.00000197,0.00000385,0.0000049 6,-0.00000207,-0.00001892,-0.00000586,0.00001134,0.00001518,-0.0000011 5,0.00000311,0.00001491,0.00000564,0.00000071,-0.00000009,0.00000217,- 0.00000862,0.00000511,0.00000004,-0.00000196,0.00000758,0.00002457,-0. 00006113,0.00003585,0.00001266,0.,0.00001101,-0.00002305,-0.00004434,- 0.00001083,-0.00000739,0.00003250,-0.00000135,0.00000882,0.00001318,0. 00002274,0.00000497,-0.00001498,-0.00000155,-0.00002173,0.00000927,-0. 00001557,0.00001498,-0.00000479,-0.00002109,-0.00001868,0.00001294|||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:52:14 2013.