Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7340. 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 31-Oct-2017 ****************************************** %chk=H:\Comp Labs Y3\cyclohexadienedioxole2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42831 -0.04655 0. C -1.33931 -1.02142 0.59329 C -2.28656 -0.63512 1.47632 C -0.55422 1.26656 0.25323 H 0.35348 -0.43648 -0.6483 H -1.23947 -2.05208 0.26521 H -2.89746 -1.34978 2.03523 H 0.11072 2.00655 -0.18548 C -1.63366 1.81531 1.1392 H -1.23333 2.644 1.75617 H -2.42076 2.2727 0.49804 C -2.27032 0.75686 2.05751 H -3.2934 1.07412 2.33647 H -1.70002 0.70491 3.01165 C -5.57995 0.87253 0.9817 C -3.968 0.42784 -0.58268 C -4.06943 -0.6747 0.19414 H -6.63635 0.81753 0.68812 H -3.3434 0.7413 -1.39136 H -3.82482 -1.71315 0.0752 H -5.35658 1.45198 1.88676 O -5.083 -0.4834 1.16269 O -4.8209 1.44228 -0.12482 Add virtual bond connecting atoms C17 and C3 Dist= 4.15D+00. Add virtual bond connecting atoms C17 and H7 Dist= 4.32D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.15D+00. Add virtual bond connecting atoms H21 and H13 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4602 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3514 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5085 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1964 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5004 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.2845 calculate D2E/DX2 analytically ! ! R12 R(7,20) 2.1986 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.108 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1135 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.5391 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1069 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1128 calculate D2E/DX2 analytically ! ! R18 R(13,21) 2.1452 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0978 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4554 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4578 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3525 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0688 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4022 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0735 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4149 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1691 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.8185 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.0119 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7935 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 116.9622 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 122.2099 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 122.5902 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.5286 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 100.5086 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.3335 calculate D2E/DX2 analytically ! ! A11 A(12,3,17) 104.4938 calculate D2E/DX2 analytically ! ! A12 A(1,4,8) 122.1359 calculate D2E/DX2 analytically ! ! A13 A(1,4,9) 122.4319 calculate D2E/DX2 analytically ! ! A14 A(8,4,9) 115.4239 calculate D2E/DX2 analytically ! ! A15 A(3,7,20) 83.5707 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 110.0236 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 108.5888 calculate D2E/DX2 analytically ! ! A18 A(4,9,12) 113.4769 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 105.5936 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 109.3637 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.4904 calculate D2E/DX2 analytically ! ! A22 A(3,12,9) 114.151 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 110.5869 calculate D2E/DX2 analytically ! ! A24 A(3,12,14) 107.0251 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 109.6079 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.371 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 105.7231 calculate D2E/DX2 analytically ! ! A28 A(12,13,21) 152.4529 calculate D2E/DX2 analytically ! ! A29 A(18,15,21) 116.2815 calculate D2E/DX2 analytically ! ! A30 A(18,15,22) 108.37 calculate D2E/DX2 analytically ! ! A31 A(18,15,23) 108.5201 calculate D2E/DX2 analytically ! ! A32 A(21,15,22) 108.651 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 108.2751 calculate D2E/DX2 analytically ! ! A34 A(22,15,23) 106.3027 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 135.845 calculate D2E/DX2 analytically ! ! A36 A(17,16,23) 110.8907 calculate D2E/DX2 analytically ! ! A37 A(19,16,23) 112.9762 calculate D2E/DX2 analytically ! ! A38 A(3,17,16) 105.0535 calculate D2E/DX2 analytically ! ! A39 A(3,17,20) 84.0964 calculate D2E/DX2 analytically ! ! A40 A(3,17,22) 100.337 calculate D2E/DX2 analytically ! ! A41 A(7,17,16) 131.7044 calculate D2E/DX2 analytically ! ! A42 A(7,17,22) 81.7079 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 135.0598 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 109.6738 calculate D2E/DX2 analytically ! ! A45 A(20,17,22) 111.7071 calculate D2E/DX2 analytically ! ! A46 A(13,21,15) 105.9977 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 106.5845 calculate D2E/DX2 analytically ! ! A48 A(15,23,16) 106.3683 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -3.9038 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 174.0106 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 175.8226 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -6.263 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.5584 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -0.6586 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.7296 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 179.6293 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -171.8971 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -11.0314 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,17) 102.8534 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 10.2999 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,12) 171.1657 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,17) -74.9495 calculate D2E/DX2 analytically ! ! D15 D(2,3,7,20) -70.912 calculate D2E/DX2 analytically ! ! D16 D(12,3,7,20) 127.1395 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 28.4512 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 152.5958 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -92.711 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -169.1926 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -45.048 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 69.6452 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) -83.3347 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) 40.8099 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) 155.5031 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -75.2211 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 59.9402 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 170.9857 calculate D2E/DX2 analytically ! ! D29 D(12,3,17,16) 50.3396 calculate D2E/DX2 analytically ! ! D30 D(12,3,17,20) -174.499 calculate D2E/DX2 analytically ! ! D31 D(12,3,17,22) -63.4535 calculate D2E/DX2 analytically ! ! D32 D(1,4,9,10) 141.2708 calculate D2E/DX2 analytically ! ! D33 D(1,4,9,11) -103.6153 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,12) 18.3805 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,10) -39.7608 calculate D2E/DX2 analytically ! ! D36 D(8,4,9,11) 75.3532 calculate D2E/DX2 analytically ! ! D37 D(8,4,9,12) -162.6511 calculate D2E/DX2 analytically ! ! D38 D(3,7,17,20) 112.7685 calculate D2E/DX2 analytically ! ! D39 D(4,9,12,3) -30.6223 calculate D2E/DX2 analytically ! ! D40 D(4,9,12,13) -155.2899 calculate D2E/DX2 analytically ! ! D41 D(4,9,12,14) 89.2309 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,3) -153.8753 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 81.4571 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -34.022 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,3) 90.8705 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -33.7971 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -149.2763 calculate D2E/DX2 analytically ! ! D48 D(3,12,13,21) -56.2781 calculate D2E/DX2 analytically ! ! D49 D(9,12,13,21) 70.432 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,21) -171.7879 calculate D2E/DX2 analytically ! ! D51 D(12,13,21,15) 20.8801 calculate D2E/DX2 analytically ! ! D52 D(18,15,21,13) 170.7543 calculate D2E/DX2 analytically ! ! D53 D(22,15,21,13) 48.2307 calculate D2E/DX2 analytically ! ! D54 D(23,15,21,13) -66.8234 calculate D2E/DX2 analytically ! ! D55 D(18,15,22,17) 116.7602 calculate D2E/DX2 analytically ! ! D56 D(21,15,22,17) -116.0469 calculate D2E/DX2 analytically ! ! D57 D(23,15,22,17) 0.2833 calculate D2E/DX2 analytically ! ! D58 D(18,15,23,16) -114.1514 calculate D2E/DX2 analytically ! ! D59 D(21,15,23,16) 118.807 calculate D2E/DX2 analytically ! ! D60 D(22,15,23,16) 2.2247 calculate D2E/DX2 analytically ! ! D61 D(19,16,17,3) 70.5224 calculate D2E/DX2 analytically ! ! D62 D(19,16,17,7) 81.0752 calculate D2E/DX2 analytically ! ! D63 D(19,16,17,20) -26.2962 calculate D2E/DX2 analytically ! ! D64 D(19,16,17,22) 177.5896 calculate D2E/DX2 analytically ! ! D65 D(23,16,17,3) -102.6433 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,7) -92.0906 calculate D2E/DX2 analytically ! ! D67 D(23,16,17,20) 160.538 calculate D2E/DX2 analytically ! ! D68 D(23,16,17,22) 4.4239 calculate D2E/DX2 analytically ! ! D69 D(17,16,23,15) -4.1184 calculate D2E/DX2 analytically ! ! D70 D(19,16,23,15) -178.9527 calculate D2E/DX2 analytically ! ! D71 D(3,17,22,15) 107.3875 calculate D2E/DX2 analytically ! ! D72 D(7,17,22,15) 128.6138 calculate D2E/DX2 analytically ! ! D73 D(16,17,22,15) -2.8302 calculate D2E/DX2 analytically ! ! D74 D(20,17,22,15) -164.9004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428305 -0.046555 0.000000 2 6 0 -1.339308 -1.021425 0.593291 3 6 0 -2.286560 -0.635124 1.476315 4 6 0 -0.554221 1.266557 0.253232 5 1 0 0.353485 -0.436478 -0.648296 6 1 0 -1.239469 -2.052085 0.265208 7 1 0 -2.897462 -1.349776 2.035228 8 1 0 0.110722 2.006548 -0.185480 9 6 0 -1.633658 1.815310 1.139200 10 1 0 -1.233332 2.644002 1.756166 11 1 0 -2.420756 2.272700 0.498036 12 6 0 -2.270315 0.756857 2.057514 13 1 0 -3.293399 1.074121 2.336466 14 1 0 -1.700016 0.704914 3.011652 15 6 0 -5.579954 0.872526 0.981703 16 6 0 -3.968002 0.427842 -0.582678 17 6 0 -4.069432 -0.674696 0.194138 18 1 0 -6.636349 0.817531 0.688124 19 1 0 -3.343395 0.741301 -1.391363 20 1 0 -3.824821 -1.713151 0.075196 21 1 0 -5.356578 1.451979 1.886760 22 8 0 -5.083001 -0.483402 1.162686 23 8 0 -4.820903 1.442277 -0.124816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460237 0.000000 3 C 2.445206 1.351387 0.000000 4 C 1.343222 2.442716 2.848389 0.000000 5 H 1.087899 2.179277 3.394594 2.130026 0.000000 6 H 2.179558 1.086217 2.137980 3.388671 2.445849 7 H 3.455036 2.148218 1.093761 3.938462 4.313244 8 H 2.130771 3.446403 3.935347 1.087292 2.498301 9 C 2.493430 2.903743 2.558233 1.500418 3.494915 10 H 3.312293 3.846929 3.455470 2.148804 4.217675 11 H 3.097877 3.468409 3.070908 2.134527 4.043530 12 C 2.876080 2.484554 1.508531 2.541694 3.953452 13 H 3.863127 3.353870 2.162199 3.446736 4.948785 14 H 3.354400 2.993130 2.120612 3.039271 4.349122 15 C 5.324278 4.660579 3.655693 5.093518 6.290953 16 C 3.618566 3.223866 2.862970 3.613321 4.407562 17 C 3.700008 2.780849 2.196401 4.016051 4.508729 18 H 6.305551 5.607976 4.653183 6.114167 7.226087 19 H 3.324809 3.326022 3.351869 3.280256 3.950473 20 H 3.784114 2.631479 2.343400 4.428000 4.428496 21 H 5.485740 4.891753 3.734900 5.075966 6.526684 22 O 4.817558 3.824777 2.818060 4.939566 5.730378 23 O 4.639732 4.325160 3.647206 4.287000 5.529742 6 7 8 9 10 6 H 0.000000 7 H 2.524906 0.000000 8 H 4.301004 5.024503 0.000000 9 C 3.984469 3.523895 2.198684 0.000000 10 H 4.927091 4.335605 2.445980 1.107988 0.000000 11 H 4.489255 3.963905 2.635605 1.113472 1.769387 12 C 3.487859 2.198116 3.501726 1.539141 2.174272 13 H 4.275734 2.474427 4.337934 2.176591 2.654270 14 H 3.918686 2.570804 3.898035 2.177948 2.356714 15 C 5.282663 3.639273 5.918793 4.060406 4.757210 16 C 3.783364 3.340571 4.391591 3.215446 4.226107 17 C 3.148165 2.284482 4.980649 3.609192 4.636502 18 H 6.126979 4.526719 6.906512 5.121128 5.802526 19 H 3.869591 4.038934 3.871166 3.237352 4.240233 20 H 2.614388 2.198582 5.421495 4.287579 5.340998 21 H 5.644332 3.730834 5.873082 3.814576 4.294081 22 O 4.247231 2.507691 5.915417 4.145189 4.995280 23 O 5.018900 4.020072 4.964172 3.448974 4.225269 11 12 13 14 15 11 H 0.000000 12 C 2.179996 0.000000 13 H 2.361763 1.106875 0.000000 14 H 3.048882 1.112798 1.769480 0.000000 15 C 3.489263 3.482019 2.665400 4.382089 0.000000 16 C 2.639207 3.156106 3.064991 4.259077 2.289852 17 C 3.390815 2.959449 2.872309 3.931392 2.301267 18 H 4.463729 4.576152 3.736065 5.457000 1.097808 19 H 2.601206 3.611993 3.742990 4.699847 3.263565 20 H 4.247023 3.528032 3.628310 4.357133 3.253916 21 H 3.349804 3.168181 2.145162 3.897940 1.097630 22 O 3.889140 3.201587 2.646944 4.034273 1.455424 23 O 2.615005 3.426057 2.920054 4.485652 1.457792 16 17 18 19 20 16 C 0.000000 17 C 1.352524 0.000000 18 H 2.981086 3.009955 0.000000 19 H 1.068813 2.246328 3.895334 0.000000 20 H 2.244360 1.073485 3.832065 2.899466 0.000000 21 H 3.012495 3.007401 1.864689 3.912040 3.955514 22 O 2.262716 1.414921 2.080992 3.324048 2.068317 23 O 1.402197 2.268924 2.084952 2.068463 3.314952 21 22 23 21 H 0.000000 22 O 2.084425 0.000000 23 O 2.081701 2.331222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.541099 0.417291 -0.674475 2 6 0 -1.630096 1.392161 -0.081184 3 6 0 -0.682844 1.005860 0.801840 4 6 0 -2.415183 -0.895821 -0.421243 5 1 0 -3.322889 0.807214 -1.322771 6 1 0 -1.729935 2.422821 -0.409267 7 1 0 -0.071942 1.720512 1.360753 8 1 0 -3.080126 -1.635812 -0.859955 9 6 0 -1.335746 -1.444574 0.464725 10 1 0 -1.736072 -2.273266 1.081691 11 1 0 -0.548648 -1.901964 -0.176439 12 6 0 -0.699089 -0.386121 1.383039 13 1 0 0.323995 -0.703385 1.661991 14 1 0 -1.269388 -0.334178 2.337177 15 6 0 2.610550 -0.501790 0.307228 16 6 0 0.998598 -0.057106 -1.257153 17 6 0 1.100028 1.045432 -0.480337 18 1 0 3.666945 -0.446795 0.013649 19 1 0 0.373991 -0.370565 -2.065838 20 1 0 0.855417 2.083887 -0.599279 21 1 0 2.387174 -1.081243 1.212285 22 8 0 2.113597 0.854138 0.488211 23 8 0 1.851499 -1.071541 -0.799291 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0571584 0.8518471 0.7849973 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0639322871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.348337495955E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.12D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.36D-05 Max=9.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.91D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.25D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.20D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=3.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18042 -1.07743 -1.06884 -0.98422 -0.94993 Alpha occ. eigenvalues -- -0.94596 -0.88334 -0.81604 -0.79472 -0.75674 Alpha occ. eigenvalues -- -0.66116 -0.64499 -0.62777 -0.60025 -0.58071 Alpha occ. eigenvalues -- -0.57562 -0.55289 -0.53077 -0.51503 -0.50172 Alpha occ. eigenvalues -- -0.49350 -0.48573 -0.47477 -0.46472 -0.44964 Alpha occ. eigenvalues -- -0.42748 -0.41462 -0.40734 -0.33465 -0.30114 Alpha virt. eigenvalues -- 0.00599 0.04010 0.05081 0.07175 0.08102 Alpha virt. eigenvalues -- 0.10090 0.14831 0.15285 0.15468 0.16889 Alpha virt. eigenvalues -- 0.17139 0.17313 0.18075 0.18163 0.20155 Alpha virt. eigenvalues -- 0.20326 0.20794 0.20932 0.21424 0.22013 Alpha virt. eigenvalues -- 0.22437 0.22995 0.23330 0.23760 0.24061 Alpha virt. eigenvalues -- 0.24217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.220965 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086636 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138959 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859090 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856537 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866456 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.259786 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865275 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848228 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258764 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862943 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858527 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.797265 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.026861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993941 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868945 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.807919 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810897 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872002 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.420371 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.400256 Mulliken charges: 1 1 C -0.158147 2 C -0.220965 3 C -0.086636 4 C -0.138959 5 H 0.138772 6 H 0.140910 7 H 0.143463 8 H 0.133544 9 C -0.259786 10 H 0.134725 11 H 0.151772 12 C -0.258764 13 H 0.137057 14 H 0.141473 15 C 0.202735 16 C -0.026861 17 C 0.006059 18 H 0.131055 19 H 0.192081 20 H 0.189103 21 H 0.127998 22 O -0.420371 23 O -0.400256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019375 2 C -0.080056 3 C 0.056827 4 C -0.005416 9 C 0.026710 12 C 0.019766 15 C 0.461788 16 C 0.165220 17 C 0.195162 22 O -0.420371 23 O -0.400256 APT charges: 1 1 C -0.158147 2 C -0.220965 3 C -0.086636 4 C -0.138959 5 H 0.138772 6 H 0.140910 7 H 0.143463 8 H 0.133544 9 C -0.259786 10 H 0.134725 11 H 0.151772 12 C -0.258764 13 H 0.137057 14 H 0.141473 15 C 0.202735 16 C -0.026861 17 C 0.006059 18 H 0.131055 19 H 0.192081 20 H 0.189103 21 H 0.127998 22 O -0.420371 23 O -0.400256 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019375 2 C -0.080056 3 C 0.056827 4 C -0.005416 9 C 0.026710 12 C 0.019766 15 C 0.461788 16 C 0.165220 17 C 0.195162 22 O -0.420371 23 O -0.400256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2086 Y= -0.2740 Z= 0.2626 Tot= 0.4331 N-N= 3.710639322871D+02 E-N=-6.658689951381D+02 KE=-3.732426564907D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.469 -7.177 75.619 19.336 6.811 49.844 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021643 0.000002984 -0.000011253 2 6 -0.000012255 -0.000000895 -0.000000189 3 6 0.030569520 0.000680963 0.021980593 4 6 -0.000012076 -0.000015199 0.000026574 5 1 -0.000000306 0.000000630 0.000004902 6 1 0.000000396 -0.000000558 0.000001385 7 1 0.000003429 -0.000003108 0.000006156 8 1 -0.000005376 0.000007501 -0.000014877 9 6 0.000005998 0.000002738 -0.000012288 10 1 0.000001860 -0.000000475 0.000002765 11 1 0.000085490 0.000048088 0.000014701 12 6 0.000009160 -0.000002832 0.000026332 13 1 -0.000060946 -0.000053161 -0.000054964 14 1 -0.000001940 -0.000000020 -0.000004978 15 6 0.000015870 0.000008045 -0.000008702 16 6 -0.000017476 -0.000052241 -0.000006615 17 6 -0.030519827 -0.000650808 -0.022021679 18 1 -0.000001575 0.000001942 0.000003434 19 1 0.000007558 0.000022806 0.000009693 20 1 -0.000018497 -0.000005164 0.000010333 21 1 -0.000001685 0.000000894 0.000003135 22 8 0.000018517 0.000040762 0.000048541 23 8 -0.000087481 -0.000032891 -0.000003000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030569520 RMS 0.006409893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022762309 RMS 0.002401601 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00026 0.00149 0.00170 0.00418 0.00506 Eigenvalues --- 0.00659 0.00838 0.00900 0.01069 0.01188 Eigenvalues --- 0.01590 0.01712 0.01849 0.01961 0.02118 Eigenvalues --- 0.02379 0.02606 0.02668 0.03311 0.03437 Eigenvalues --- 0.03514 0.03782 0.04268 0.04790 0.05631 Eigenvalues --- 0.05803 0.06029 0.06416 0.07377 0.07700 Eigenvalues --- 0.08244 0.08728 0.10137 0.10451 0.10706 Eigenvalues --- 0.10990 0.13529 0.14373 0.14986 0.20788 Eigenvalues --- 0.22892 0.23525 0.23626 0.24051 0.24670 Eigenvalues --- 0.24808 0.25144 0.25346 0.25897 0.26482 Eigenvalues --- 0.27368 0.27435 0.28071 0.31535 0.31921 Eigenvalues --- 0.33214 0.34938 0.38514 0.40173 0.42075 Eigenvalues --- 0.64532 0.65184 0.71375 Eigenvectors required to have negative eigenvalues: D51 D49 D48 D50 D54 1 0.51692 -0.42775 -0.42000 -0.41986 -0.13949 D53 D52 D26 D27 D28 1 -0.13901 -0.13744 0.12057 0.11530 0.11448 RFO step: Lambda0=2.695225141D-04 Lambda=-1.85767826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.08089597 RMS(Int)= 0.07346179 Iteration 2 RMS(Cart)= 0.02326700 RMS(Int)= 0.03870671 Iteration 3 RMS(Cart)= 0.02162783 RMS(Int)= 0.00894960 Iteration 4 RMS(Cart)= 0.00410268 RMS(Int)= 0.00719190 Iteration 5 RMS(Cart)= 0.00028919 RMS(Int)= 0.00719089 Iteration 6 RMS(Cart)= 0.00000198 RMS(Int)= 0.00719089 Iteration 7 RMS(Cart)= 0.00000014 RMS(Int)= 0.00719089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75945 0.00006 0.00000 0.00212 0.00418 2.76363 R2 2.53832 -0.00001 0.00000 0.00016 0.00180 2.54012 R3 2.05583 0.00000 0.00000 -0.00044 -0.00044 2.05539 R4 2.55375 0.00007 0.00000 -0.00510 -0.00485 2.54890 R5 2.05265 0.00000 0.00000 -0.00031 -0.00031 2.05234 R6 2.06691 -0.00111 0.00000 -0.00241 -0.00004 2.06687 R7 2.85071 -0.00020 0.00000 -0.00188 -0.01163 2.83909 R8 4.15060 0.02276 0.00000 0.12279 0.12075 4.27134 R9 2.05468 0.00001 0.00000 0.00019 0.00019 2.05487 R10 2.83538 -0.00006 0.00000 0.00064 0.00028 2.83566 R11 4.31705 0.00795 0.00000 0.10162 0.09654 4.41359 R12 4.15472 0.00475 0.00000 -0.11928 -0.11696 4.03775 R13 2.09379 0.00000 0.00000 -0.00084 -0.00084 2.09295 R14 2.10416 -0.00005 0.00000 0.00248 0.00248 2.10664 R15 2.90856 -0.00003 0.00000 -0.00138 -0.00252 2.90603 R16 2.09169 0.00225 0.00000 0.00176 -0.00564 2.08605 R17 2.10288 -0.00001 0.00000 -0.00184 -0.00184 2.10104 R18 4.05377 0.00274 0.00000 -0.10841 -0.11233 3.94144 R19 2.07456 0.00000 0.00000 -0.00011 -0.00011 2.07445 R20 2.07422 0.00122 0.00000 0.00342 0.01061 2.08483 R21 2.75035 -0.00062 0.00000 0.00135 0.00257 2.75292 R22 2.75483 -0.00047 0.00000 -0.00032 0.00273 2.75756 R23 2.55590 -0.00018 0.00000 -0.00338 -0.00335 2.55255 R24 2.01976 0.00000 0.00000 0.00025 0.00025 2.02002 R25 2.64977 -0.00074 0.00000 0.00169 0.00660 2.65637 R26 2.02859 -0.00045 0.00000 -0.00199 0.00601 2.03460 R27 2.67381 -0.00044 0.00000 -0.00289 0.00201 2.67582 A1 2.11480 0.00002 0.00000 -0.00138 -0.00104 2.11376 A2 2.03887 -0.00001 0.00000 0.00054 0.00037 2.03924 A3 2.12951 -0.00001 0.00000 0.00085 0.00068 2.13019 A4 2.10825 0.00013 0.00000 -0.00400 -0.00513 2.10312 A5 2.04138 -0.00008 0.00000 0.00152 0.00203 2.04341 A6 2.13297 -0.00006 0.00000 0.00247 0.00313 2.13610 A7 2.13960 0.00004 0.00000 0.00521 0.00710 2.14670 A8 2.10362 -0.00032 0.00000 0.00790 0.00767 2.11129 A9 1.75421 0.00291 0.00000 0.01230 0.02567 1.77988 A10 1.99550 0.00122 0.00000 -0.00051 -0.00201 1.99348 A11 1.82376 -0.00021 0.00000 -0.05058 -0.06682 1.75694 A12 2.13167 0.00004 0.00000 -0.00035 0.00071 2.13238 A13 2.13684 -0.00008 0.00000 0.00058 -0.00167 2.13517 A14 2.01453 0.00004 0.00000 -0.00031 0.00082 2.01534 A15 1.45858 0.00692 0.00000 0.06862 0.06768 1.52627 A16 1.92027 0.00011 0.00000 0.00173 0.00586 1.92614 A17 1.89523 -0.00004 0.00000 -0.00328 -0.00633 1.88890 A18 1.98055 -0.00015 0.00000 -0.00158 -0.00334 1.97720 A19 1.84296 -0.00004 0.00000 0.00231 0.00211 1.84507 A20 1.90876 -0.00006 0.00000 0.00144 -0.00014 1.90862 A21 1.91097 0.00020 0.00000 -0.00038 0.00218 1.91315 A22 1.99231 0.00031 0.00000 -0.00443 -0.00080 1.99151 A23 1.93011 -0.00123 0.00000 -0.02053 -0.04145 1.88866 A24 1.86794 0.00038 0.00000 0.00681 0.01335 1.88129 A25 1.91302 0.00080 0.00000 0.00897 0.01478 1.92779 A26 1.90888 -0.00044 0.00000 0.00384 -0.00068 1.90820 A27 1.84522 0.00015 0.00000 0.00638 0.01620 1.86142 A28 2.66081 0.00238 0.00000 -0.05188 -0.09432 2.56648 A29 2.02949 0.00044 0.00000 -0.00020 0.00504 2.03454 A30 1.89141 0.00031 0.00000 -0.00094 0.00250 1.89391 A31 1.89403 -0.00066 0.00000 0.00083 0.00119 1.89523 A32 1.89632 -0.00116 0.00000 0.00419 -0.00249 1.89383 A33 1.88976 0.00051 0.00000 -0.00353 -0.00270 1.88706 A34 1.85533 0.00060 0.00000 -0.00038 -0.00444 1.85089 A35 2.37094 0.00010 0.00000 0.00221 0.00311 2.37405 A36 1.93541 -0.00013 0.00000 -0.00048 -0.00228 1.93313 A37 1.97181 -0.00007 0.00000 -0.00234 -0.00181 1.97000 A38 1.83353 0.00095 0.00000 0.01560 0.01848 1.85201 A39 1.46776 -0.00157 0.00000 -0.04383 -0.04430 1.42346 A40 1.75121 -0.00203 0.00000 -0.00366 -0.00947 1.74174 A41 2.29868 -0.00060 0.00000 0.03249 0.02773 2.32641 A42 1.42607 -0.00039 0.00000 0.06287 0.05854 1.48461 A43 2.35724 0.00037 0.00000 0.00366 0.00337 2.36061 A44 1.91417 0.00041 0.00000 0.00270 0.00171 1.91588 A45 1.94966 0.00011 0.00000 0.00646 0.00793 1.95759 A46 1.85001 0.00315 0.00000 0.00163 -0.03653 1.81348 A47 1.86025 -0.00064 0.00000 -0.00058 0.00278 1.86303 A48 1.85648 -0.00023 0.00000 -0.00022 0.00312 1.85960 D1 -0.06813 -0.00034 0.00000 -0.01425 -0.01864 -0.08678 D2 3.03706 -0.00039 0.00000 -0.01454 -0.01733 3.01973 D3 3.06868 -0.00013 0.00000 -0.01146 -0.01390 3.05479 D4 -0.10931 -0.00018 0.00000 -0.01174 -0.01258 -0.12189 D5 -3.13388 0.00015 0.00000 0.00377 0.00595 -3.12793 D6 -0.01149 0.00000 0.00000 -0.00079 -0.00198 -0.01347 D7 0.01273 -0.00007 0.00000 0.00083 0.00095 0.01369 D8 3.13512 -0.00022 0.00000 -0.00374 -0.00697 3.12815 D9 -3.00017 -0.00323 0.00000 -0.03064 -0.02958 -3.02975 D10 -0.19253 0.00040 0.00000 0.01518 0.02086 -0.17167 D11 1.79513 0.00211 0.00000 -0.03545 -0.04059 1.75454 D12 0.17977 -0.00318 0.00000 -0.03030 -0.03093 0.14884 D13 2.98740 0.00046 0.00000 0.01551 0.01952 3.00692 D14 -1.30812 0.00217 0.00000 -0.03512 -0.04194 -1.35005 D15 -1.23765 -0.00105 0.00000 -0.04634 -0.06386 -1.30151 D16 2.21900 -0.00422 0.00000 -0.09097 -0.11278 2.10622 D17 0.49657 -0.00004 0.00000 -0.00338 -0.00414 0.49243 D18 2.66330 0.00029 0.00000 -0.01114 -0.01741 2.64589 D19 -1.61811 0.00005 0.00000 -0.01027 -0.01231 -1.63042 D20 -2.95297 0.00313 0.00000 0.03975 0.04363 -2.90934 D21 -0.78624 0.00345 0.00000 0.03199 0.03036 -0.75588 D22 1.21554 0.00322 0.00000 0.03286 0.03545 1.25099 D23 -1.45446 -0.00342 0.00000 0.01430 0.00854 -1.44593 D24 0.71227 -0.00309 0.00000 0.00654 -0.00473 0.70753 D25 2.71404 -0.00332 0.00000 0.00740 0.00036 2.71440 D26 -1.31286 -0.00003 0.00000 0.17167 0.16932 -1.14354 D27 1.04615 0.00003 0.00000 0.16526 0.16280 1.20896 D28 2.98426 -0.00002 0.00000 0.16516 0.16523 -3.13370 D29 0.87859 0.00084 0.00000 0.16511 0.16154 1.04013 D30 -3.04558 0.00090 0.00000 0.15870 0.15503 -2.89056 D31 -1.10747 0.00085 0.00000 0.15860 0.15745 -0.95002 D32 2.46564 0.00013 0.00000 0.01431 0.01811 2.48375 D33 -1.80843 0.00011 0.00000 0.01617 0.02024 -1.78818 D34 0.32080 0.00023 0.00000 0.01226 0.01628 0.33708 D35 -0.69396 -0.00001 0.00000 0.01003 0.01068 -0.68328 D36 1.31516 -0.00003 0.00000 0.01189 0.01281 1.32797 D37 -2.83880 0.00009 0.00000 0.00798 0.00885 -2.82995 D38 1.96818 0.00070 0.00000 0.13586 0.13710 2.10528 D39 -0.53446 -0.00033 0.00000 -0.00817 -0.01256 -0.54702 D40 -2.71032 0.00043 0.00000 0.01521 0.03117 -2.67915 D41 1.55737 0.00004 0.00000 0.00037 0.00354 1.56091 D42 -2.68563 -0.00032 0.00000 -0.01038 -0.01771 -2.70334 D43 1.42169 0.00044 0.00000 0.01300 0.02602 1.44772 D44 -0.59380 0.00006 0.00000 -0.00184 -0.00161 -0.59540 D45 1.58599 -0.00034 0.00000 -0.01373 -0.02137 1.56462 D46 -0.58987 0.00042 0.00000 0.00965 0.02236 -0.56751 D47 -2.60536 0.00003 0.00000 -0.00519 -0.00527 -2.61063 D48 -0.98224 0.00067 0.00000 -0.60505 -0.59445 -1.57669 D49 1.22927 0.00077 0.00000 -0.61906 -0.61447 0.61480 D50 -2.99826 0.00074 0.00000 -0.60648 -0.59828 2.68664 D51 0.36443 0.00097 0.00000 0.74455 0.73464 1.09906 D52 2.98022 -0.00105 0.00000 -0.19919 -0.20231 2.77791 D53 0.84178 -0.00084 0.00000 -0.20116 -0.20724 0.63455 D54 -1.16629 -0.00120 0.00000 -0.20104 -0.19933 -1.36561 D55 2.03785 0.00005 0.00000 -0.00739 -0.00642 2.03143 D56 -2.02540 0.00003 0.00000 -0.00545 -0.00009 -2.02549 D57 0.00494 0.00036 0.00000 -0.00769 -0.00673 -0.00179 D58 -1.99232 -0.00067 0.00000 0.00035 -0.00226 -1.99458 D59 2.07357 -0.00112 0.00000 0.00241 -0.00755 2.06603 D60 0.03883 -0.00033 0.00000 -0.00053 -0.00108 0.03775 D61 1.23085 0.00064 0.00000 -0.02590 -0.02352 1.20733 D62 1.41503 -0.00062 0.00000 -0.12847 -0.12601 1.28902 D63 -0.45896 0.00181 0.00000 0.02079 0.02105 -0.43790 D64 3.09952 -0.00107 0.00000 -0.02187 -0.02508 3.07445 D65 -1.79146 0.00177 0.00000 -0.01839 -0.01224 -1.80370 D66 -1.60728 0.00051 0.00000 -0.12095 -0.11473 -1.72201 D67 2.80192 0.00294 0.00000 0.02831 0.03233 2.83425 D68 0.07721 0.00007 0.00000 -0.01435 -0.01380 0.06341 D69 -0.07188 0.00020 0.00000 0.00914 0.00901 -0.06287 D70 -3.12331 0.00104 0.00000 0.01452 0.01712 -3.10619 D71 1.87426 0.00001 0.00000 0.03003 0.02924 1.90350 D72 2.24473 -0.00099 0.00000 0.07041 0.06497 2.30971 D73 -0.04940 -0.00026 0.00000 0.01346 0.01242 -0.03698 D74 -2.87806 -0.00247 0.00000 -0.01807 -0.02149 -2.89955 Item Value Threshold Converged? Maximum Force 0.022762 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.406823 0.001800 NO RMS Displacement 0.112184 0.001200 NO Predicted change in Energy=-4.075529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435077 0.011954 -0.011686 2 6 0 -1.285557 -1.024808 0.571894 3 6 0 -2.224791 -0.705558 1.485806 4 6 0 -0.631569 1.311466 0.270206 5 1 0 0.356802 -0.320579 -0.679040 6 1 0 -1.145727 -2.039740 0.211521 7 1 0 -2.812616 -1.455498 2.022759 8 1 0 -0.017788 2.097323 -0.163524 9 6 0 -1.732485 1.778619 1.176548 10 1 0 -1.386017 2.627533 1.797800 11 1 0 -2.556398 2.183702 0.544234 12 6 0 -2.280237 0.669038 2.089590 13 1 0 -3.326874 0.881106 2.369147 14 1 0 -1.695799 0.648529 3.035192 15 6 0 -5.479367 1.021958 0.947794 16 6 0 -3.969860 0.329416 -0.638248 17 6 0 -4.108606 -0.690150 0.236829 18 1 0 -6.550382 1.010436 0.707279 19 1 0 -3.356101 0.534824 -1.488988 20 1 0 -3.913053 -1.748678 0.214855 21 1 0 -5.168989 1.667261 1.787081 22 8 0 -5.054323 -0.342228 1.231605 23 8 0 -4.740223 1.435852 -0.240371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462449 0.000000 3 C 2.441389 1.348820 0.000000 4 C 1.344174 2.444768 2.843313 0.000000 5 H 1.087664 2.181310 3.391075 2.131083 0.000000 6 H 2.182726 1.086051 2.137339 3.390927 2.450756 7 H 3.456164 2.149980 1.093740 3.935035 4.316592 8 H 2.132123 3.449026 3.930305 1.087391 2.500465 9 C 2.493246 2.902509 2.551303 1.500568 3.494991 10 H 3.319606 3.853899 3.451142 2.152852 4.226526 11 H 3.086347 3.451136 3.056852 2.130928 4.031694 12 C 2.872584 2.482319 1.502380 2.537909 3.949510 13 H 3.845294 3.321085 2.124237 3.443173 4.930006 14 H 3.358291 3.006027 2.124614 3.035988 4.352914 15 C 5.233123 4.681730 3.723713 4.903477 6.205631 16 C 3.603895 3.240965 2.937353 3.596374 4.375404 17 C 3.748269 2.862494 2.260296 4.012153 4.573321 18 H 6.237855 5.646143 4.718207 5.942559 7.169566 19 H 3.314844 3.311621 3.415817 3.334818 3.895302 20 H 3.904800 2.748673 2.356617 4.487280 4.590226 21 H 5.327807 4.879033 3.793329 4.797467 6.369272 22 O 4.796734 3.886481 2.864067 4.818688 5.738581 23 O 4.540272 4.318489 3.727295 4.142125 5.408988 6 7 8 9 10 6 H 0.000000 7 H 2.529908 0.000000 8 H 4.304439 5.021298 0.000000 9 C 3.981888 3.513157 2.199443 0.000000 10 H 4.935327 4.330928 2.449483 1.107542 0.000000 11 H 4.465216 3.936427 2.636840 1.114785 1.771498 12 C 3.485933 2.191243 3.497885 1.537807 2.172665 13 H 4.236047 2.417471 4.340929 2.184010 2.672709 14 H 3.937320 2.588287 3.891852 2.175549 2.354477 15 C 5.356914 3.795379 5.676291 3.829359 4.478381 16 C 3.782953 3.406771 4.355426 3.224829 4.229884 17 C 3.255869 2.335571 4.966395 3.553005 4.566852 18 H 6.225724 4.667142 6.679402 4.901270 5.520408 19 H 3.795505 4.072974 3.916962 3.359797 4.366192 20 H 2.782592 2.136687 5.487074 4.256942 5.295550 21 H 5.693055 3.919141 5.524916 3.492093 3.902962 22 O 4.381694 2.624985 5.767537 3.941527 4.753581 23 O 5.020393 4.146967 4.769155 3.342400 4.101821 11 12 13 14 15 11 H 0.000000 12 C 2.181421 0.000000 13 H 2.370801 1.103890 0.000000 14 H 3.049961 1.111824 1.777108 0.000000 15 C 3.171160 3.415067 2.583275 4.337288 0.000000 16 C 2.614291 3.226650 3.124456 4.332131 2.296466 17 C 3.280682 2.936502 2.761654 3.929954 2.305596 18 H 4.165939 4.501274 3.628985 5.396030 1.097749 19 H 2.737209 3.739213 3.873754 4.820553 3.268557 20 H 4.172842 3.467862 3.449687 4.314756 3.266032 21 H 2.938879 3.071294 2.085720 3.828661 1.103246 22 O 3.618347 3.074793 2.403046 3.938808 1.456782 23 O 2.438027 3.473939 3.019087 4.540673 1.459239 16 17 18 19 20 16 C 0.000000 17 C 1.350750 0.000000 18 H 2.988867 3.012572 0.000000 19 H 1.068948 2.246167 3.905538 0.000000 20 H 2.247106 1.076664 3.848467 2.903043 0.000000 21 H 3.018271 3.014147 1.872334 3.911726 3.964581 22 O 2.263519 1.415984 2.083941 3.324877 2.077108 23 O 1.405691 2.268600 2.087030 2.070432 3.321547 21 22 23 21 H 0.000000 22 O 2.088001 0.000000 23 O 2.085174 2.329580 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.530468 0.253213 -0.717513 2 6 0 -1.718948 1.342270 -0.175159 3 6 0 -0.777993 1.095129 0.759101 4 6 0 -2.294747 -1.025241 -0.375761 5 1 0 -3.326744 0.529487 -1.404994 6 1 0 -1.888192 2.334900 -0.582035 7 1 0 -0.219343 1.887163 1.265913 8 1 0 -2.879090 -1.849345 -0.778026 9 6 0 -1.187374 -1.415136 0.558803 10 1 0 -1.511791 -2.246109 1.215222 11 1 0 -0.345330 -1.821190 -0.048509 12 6 0 -0.683650 -0.248423 1.424767 13 1 0 0.366772 -0.413549 1.721281 14 1 0 -1.276731 -0.204485 2.364170 15 6 0 2.535085 -0.547991 0.323550 16 6 0 1.018068 0.023117 -1.303180 17 6 0 1.116242 1.084938 -0.474070 18 1 0 3.607247 -0.512440 0.090613 19 1 0 0.418733 -0.240164 -2.148242 20 1 0 0.886931 2.134485 -0.545281 21 1 0 2.238271 -1.164698 1.188840 22 8 0 2.063890 0.813013 0.542312 23 8 0 1.820109 -1.038675 -0.850084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034587 0.8687084 0.8083286 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7647361602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.018433 0.002260 -0.013251 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.385910336235E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474337 0.000501956 0.000147895 2 6 -0.000152132 0.000309138 -0.000955998 3 6 0.028538802 -0.003579071 0.018001025 4 6 0.000181246 -0.001145841 -0.000213049 5 1 0.000019992 -0.000000636 0.000174728 6 1 0.000007483 0.000104754 -0.000073505 7 1 0.000967414 -0.000295609 -0.000777895 8 1 0.000054274 -0.000130744 0.000129844 9 6 0.000099953 0.000480997 -0.000236232 10 1 0.000227620 0.000014134 -0.000269790 11 1 -0.000019196 0.000197973 0.000188043 12 6 0.000473994 0.000827229 0.000290506 13 1 -0.001252861 0.003734450 0.002686512 14 1 -0.000343997 -0.000277827 0.000214698 15 6 0.002349938 0.000273546 -0.000448871 16 6 -0.000452669 0.001009367 0.001941527 17 6 -0.029168479 -0.001231113 -0.018465696 18 1 0.000391672 -0.000002911 0.000133696 19 1 -0.000532149 -0.000040524 -0.000159586 20 1 -0.000136214 0.002464057 0.000605982 21 1 -0.000998666 -0.001504136 -0.001901113 22 8 0.000125296 -0.000924318 -0.001080661 23 8 0.000093014 -0.000784874 0.000067940 ------------------------------------------------------------------- Cartesian Forces: Max 0.029168479 RMS 0.005898882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020164590 RMS 0.002207914 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 --- 0.00080 0.00149 0.00174 0.00420 0.00496 Eigenvalues --- 0.00659 0.00837 0.00900 0.01061 0.01180 Eigenvalues --- 0.01587 0.01665 0.01816 0.01957 0.02110 Eigenvalues --- 0.02376 0.02577 0.02661 0.03311 0.03427 Eigenvalues --- 0.03510 0.03761 0.04253 0.04779 0.05622 Eigenvalues --- 0.05794 0.05996 0.06409 0.07364 0.07700 Eigenvalues --- 0.08241 0.08714 0.10103 0.10449 0.10706 Eigenvalues --- 0.10989 0.13505 0.14366 0.14976 0.20645 Eigenvalues --- 0.22824 0.23477 0.23549 0.24030 0.24619 Eigenvalues --- 0.24786 0.25127 0.25331 0.25869 0.26478 Eigenvalues --- 0.27362 0.27427 0.28070 0.31514 0.31887 Eigenvalues --- 0.33127 0.34863 0.38462 0.40120 0.42068 Eigenvalues --- 0.64518 0.65155 0.71368 Eigenvectors required to have negative eigenvalues: D51 D49 D50 D48 D53 1 0.49432 -0.39450 -0.38165 -0.37676 -0.13771 D52 D54 D26 D29 D27 1 -0.13436 -0.13217 0.13046 0.12564 0.12536 RFO step: Lambda0=1.149611176D-03 Lambda=-1.61663803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.05589212 RMS(Int)= 0.02039252 Iteration 2 RMS(Cart)= 0.01479637 RMS(Int)= 0.00220926 Iteration 3 RMS(Cart)= 0.00071114 RMS(Int)= 0.00217587 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00217587 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76363 -0.00057 0.00000 0.00196 0.00209 2.76572 R2 2.54012 -0.00080 0.00000 -0.00162 -0.00170 2.53842 R3 2.05539 -0.00009 0.00000 -0.00045 -0.00045 2.05494 R4 2.54890 0.00009 0.00000 -0.00823 -0.00806 2.54084 R5 2.05234 -0.00007 0.00000 0.00043 0.00043 2.05277 R6 2.06687 -0.00122 0.00000 -0.00282 -0.00231 2.06456 R7 2.83909 0.00350 0.00000 -0.00043 -0.00130 2.83779 R8 4.27134 0.02016 0.00000 0.20972 0.20882 4.48016 R9 2.05487 -0.00012 0.00000 0.00045 0.00045 2.05532 R10 2.83566 0.00030 0.00000 -0.00031 -0.00053 2.83513 R11 4.41359 0.00722 0.00000 0.12644 0.12431 4.53790 R12 4.03775 0.00407 0.00000 -0.05169 -0.05119 3.98656 R13 2.09295 -0.00007 0.00000 -0.00018 -0.00018 2.09277 R14 2.10664 -0.00002 0.00000 0.00132 0.00132 2.10796 R15 2.90603 0.00058 0.00000 0.00121 0.00123 2.90726 R16 2.08605 0.00399 0.00000 0.00830 0.00848 2.09453 R17 2.10104 0.00001 0.00000 -0.00360 -0.00360 2.09745 R18 3.94144 0.00216 0.00000 -0.06207 -0.06128 3.88016 R19 2.07445 -0.00041 0.00000 -0.00071 -0.00071 2.07374 R20 2.08483 0.00026 0.00000 0.00479 0.00631 2.09115 R21 2.75292 -0.00047 0.00000 -0.00255 -0.00477 2.74815 R22 2.75756 -0.00161 0.00000 0.00050 0.00172 2.75928 R23 2.55255 -0.00069 0.00000 -0.00573 -0.00529 2.54726 R24 2.02002 -0.00019 0.00000 0.00002 0.00002 2.02004 R25 2.65637 -0.00227 0.00000 0.00486 0.00748 2.66386 R26 2.03460 -0.00240 0.00000 -0.00345 -0.00114 2.03346 R27 2.67582 -0.00184 0.00000 -0.00881 -0.01018 2.66564 A1 2.11376 0.00038 0.00000 -0.00225 -0.00240 2.11136 A2 2.03924 -0.00021 0.00000 0.00071 0.00078 2.04002 A3 2.13019 -0.00017 0.00000 0.00155 0.00162 2.13181 A4 2.10312 0.00013 0.00000 -0.00042 -0.00029 2.10283 A5 2.04341 -0.00016 0.00000 -0.00044 -0.00053 2.04288 A6 2.13610 0.00003 0.00000 0.00112 0.00105 2.13715 A7 2.14670 0.00002 0.00000 0.00195 0.00169 2.14839 A8 2.11129 -0.00029 0.00000 0.01482 0.01420 2.12549 A9 1.77988 0.00253 0.00000 0.02163 0.02553 1.80541 A10 1.99348 0.00103 0.00000 0.00110 -0.00036 1.99312 A11 1.75694 -0.00041 0.00000 -0.06309 -0.06699 1.68996 A12 2.13238 -0.00034 0.00000 -0.00055 -0.00031 2.13207 A13 2.13517 0.00054 0.00000 0.00181 0.00127 2.13644 A14 2.01534 -0.00021 0.00000 -0.00140 -0.00114 2.01421 A15 1.52627 0.00580 0.00000 0.06798 0.06758 1.59385 A16 1.92614 0.00006 0.00000 -0.00152 -0.00098 1.92516 A17 1.88890 -0.00009 0.00000 -0.00616 -0.00680 1.88210 A18 1.97720 -0.00018 0.00000 0.00740 0.00755 1.98475 A19 1.84507 -0.00010 0.00000 0.00218 0.00220 1.84727 A20 1.90862 0.00000 0.00000 -0.00091 -0.00136 1.90726 A21 1.91315 0.00031 0.00000 -0.00140 -0.00103 1.91211 A22 1.99151 -0.00069 0.00000 -0.00147 -0.00182 1.98968 A23 1.88866 -0.00066 0.00000 -0.02025 -0.02217 1.86649 A24 1.88129 0.00062 0.00000 0.01050 0.01220 1.89348 A25 1.92779 0.00087 0.00000 -0.00623 -0.00772 1.92007 A26 1.90820 -0.00015 0.00000 0.00563 0.00481 1.91302 A27 1.86142 0.00005 0.00000 0.01317 0.01597 1.87739 A28 2.56648 0.00122 0.00000 -0.02450 -0.03855 2.52793 A29 2.03454 -0.00008 0.00000 0.00353 0.00563 2.04017 A30 1.89391 -0.00009 0.00000 -0.00207 -0.00264 1.89127 A31 1.89523 -0.00076 0.00000 0.00283 0.00397 1.89920 A32 1.89383 -0.00023 0.00000 -0.00030 -0.00293 1.89090 A33 1.88706 0.00033 0.00000 -0.00403 -0.00379 1.88328 A34 1.85089 0.00094 0.00000 -0.00027 -0.00079 1.85011 A35 2.37405 -0.00001 0.00000 0.00535 0.00606 2.38012 A36 1.93313 0.00052 0.00000 -0.00323 -0.00453 1.92860 A37 1.97000 -0.00057 0.00000 -0.00246 -0.00201 1.96799 A38 1.85201 0.00080 0.00000 0.00258 0.00509 1.85710 A39 1.42346 -0.00170 0.00000 -0.05477 -0.05560 1.36786 A40 1.74174 -0.00141 0.00000 -0.00735 -0.01038 1.73136 A41 2.32641 -0.00074 0.00000 -0.00737 -0.00771 2.31870 A42 1.48461 -0.00010 0.00000 0.04160 0.03838 1.52299 A43 2.36061 0.00040 0.00000 0.01041 0.00879 2.36940 A44 1.91588 0.00029 0.00000 0.00597 0.00615 1.92202 A45 1.95759 0.00003 0.00000 0.00496 0.00429 1.96188 A46 1.81348 0.00303 0.00000 -0.03514 -0.04415 1.76933 A47 1.86303 -0.00106 0.00000 0.00003 0.00165 1.86468 A48 1.85960 -0.00068 0.00000 -0.00097 -0.00118 1.85842 D1 -0.08678 -0.00052 0.00000 -0.01130 -0.01211 -0.09889 D2 3.01973 -0.00049 0.00000 -0.00312 -0.00369 3.01604 D3 3.05479 -0.00026 0.00000 -0.01001 -0.01043 3.04436 D4 -0.12189 -0.00023 0.00000 -0.00184 -0.00200 -0.12389 D5 -3.12793 0.00028 0.00000 0.00084 0.00129 -3.12664 D6 -0.01347 0.00003 0.00000 -0.00592 -0.00607 -0.01954 D7 0.01369 0.00002 0.00000 -0.00052 -0.00049 0.01320 D8 3.12815 -0.00023 0.00000 -0.00727 -0.00784 3.12031 D9 -3.02975 -0.00289 0.00000 -0.03820 -0.03825 -3.06800 D10 -0.17167 0.00061 0.00000 0.04028 0.04167 -0.13000 D11 1.75454 0.00179 0.00000 -0.01637 -0.01757 1.73698 D12 0.14884 -0.00292 0.00000 -0.04679 -0.04711 0.10173 D13 3.00692 0.00059 0.00000 0.03170 0.03281 3.03973 D14 -1.35005 0.00176 0.00000 -0.02495 -0.02642 -1.37648 D15 -1.30151 -0.00118 0.00000 -0.03995 -0.04516 -1.34667 D16 2.10622 -0.00429 0.00000 -0.11567 -0.12173 1.98449 D17 0.49243 -0.00034 0.00000 -0.05308 -0.05364 0.43879 D18 2.64589 -0.00019 0.00000 -0.07739 -0.08096 2.56493 D19 -1.63042 -0.00015 0.00000 -0.06689 -0.06751 -1.69794 D20 -2.90934 0.00274 0.00000 0.01884 0.01975 -2.88959 D21 -0.75588 0.00289 0.00000 -0.00547 -0.00758 -0.76346 D22 1.25099 0.00294 0.00000 0.00502 0.00588 1.25687 D23 -1.44593 -0.00307 0.00000 -0.04125 -0.04322 -1.48915 D24 0.70753 -0.00292 0.00000 -0.06556 -0.07055 0.63699 D25 2.71440 -0.00288 0.00000 -0.05506 -0.05709 2.65731 D26 -1.14354 -0.00005 0.00000 0.09957 0.09867 -1.04487 D27 1.20896 -0.00001 0.00000 0.09642 0.09496 1.30392 D28 -3.13370 -0.00006 0.00000 0.09515 0.09448 -3.03922 D29 1.04013 0.00044 0.00000 0.09922 0.09717 1.13731 D30 -2.89056 0.00048 0.00000 0.09606 0.09347 -2.79709 D31 -0.95002 0.00042 0.00000 0.09480 0.09298 -0.85704 D32 2.48375 0.00046 0.00000 -0.00310 -0.00237 2.48138 D33 -1.78818 0.00032 0.00000 -0.00479 -0.00409 -1.79227 D34 0.33708 0.00054 0.00000 -0.00610 -0.00533 0.33175 D35 -0.68328 0.00022 0.00000 -0.00942 -0.00925 -0.69253 D36 1.32797 0.00008 0.00000 -0.01111 -0.01098 1.31700 D37 -2.82995 0.00030 0.00000 -0.01242 -0.01221 -2.84216 D38 2.10528 0.00076 0.00000 0.08238 0.08469 2.18997 D39 -0.54702 -0.00006 0.00000 0.03569 0.03486 -0.51216 D40 -2.67915 0.00064 0.00000 0.06807 0.07070 -2.60845 D41 1.56091 0.00016 0.00000 0.05231 0.05291 1.61383 D42 -2.70334 -0.00001 0.00000 0.03311 0.03179 -2.67154 D43 1.44772 0.00069 0.00000 0.06549 0.06763 1.51535 D44 -0.59540 0.00021 0.00000 0.04974 0.04984 -0.54556 D45 1.56462 -0.00007 0.00000 0.03179 0.03049 1.59511 D46 -0.56751 0.00064 0.00000 0.06417 0.06633 -0.50118 D47 -2.61063 0.00016 0.00000 0.04842 0.04854 -2.56209 D48 -1.57669 0.00203 0.00000 -0.28677 -0.28279 -1.85948 D49 0.61480 0.00128 0.00000 -0.30685 -0.30491 0.30989 D50 2.68664 0.00160 0.00000 -0.29574 -0.29396 2.39268 D51 1.09906 0.00071 0.00000 0.38469 0.38477 1.48384 D52 2.77791 -0.00080 0.00000 -0.10474 -0.10296 2.67495 D53 0.63455 -0.00043 0.00000 -0.10428 -0.10112 0.53343 D54 -1.36561 -0.00159 0.00000 -0.10172 -0.09676 -1.46237 D55 2.03143 0.00002 0.00000 0.00311 0.00461 2.03604 D56 -2.02549 -0.00031 0.00000 0.00592 0.00789 -2.01761 D57 -0.00179 0.00045 0.00000 0.00097 0.00169 -0.00010 D58 -1.99458 -0.00047 0.00000 -0.01201 -0.01254 -2.00712 D59 2.06603 -0.00008 0.00000 -0.01561 -0.01968 2.04635 D60 0.03775 -0.00045 0.00000 -0.01318 -0.01408 0.02367 D61 1.20733 0.00044 0.00000 -0.02067 -0.02027 1.18706 D62 1.28902 -0.00041 0.00000 -0.08932 -0.08648 1.20254 D63 -0.43790 0.00197 0.00000 0.05319 0.05303 -0.38488 D64 3.07445 -0.00067 0.00000 -0.02539 -0.02720 3.04724 D65 -1.80370 0.00115 0.00000 -0.01665 -0.01484 -1.81854 D66 -1.72201 0.00030 0.00000 -0.08530 -0.08105 -1.80307 D67 2.83425 0.00268 0.00000 0.05721 0.05846 2.89270 D68 0.06341 0.00003 0.00000 -0.02137 -0.02177 0.04164 D69 -0.06287 0.00030 0.00000 0.02165 0.02243 -0.04044 D70 -3.10619 0.00081 0.00000 0.02402 0.02577 -3.08042 D71 1.90350 0.00007 0.00000 0.01355 0.01477 1.91828 D72 2.30971 -0.00106 0.00000 0.02286 0.02211 2.33181 D73 -0.03698 -0.00028 0.00000 0.01208 0.01187 -0.02511 D74 -2.89955 -0.00234 0.00000 -0.04827 -0.04925 -2.94880 Item Value Threshold Converged? Maximum Force 0.020165 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.221056 0.001800 NO RMS Displacement 0.064759 0.001200 NO Predicted change in Energy=-5.423703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405891 0.044772 -0.009672 2 6 0 -1.225313 -1.023434 0.564326 3 6 0 -2.156622 -0.744451 1.493121 4 6 0 -0.639581 1.332872 0.291284 5 1 0 0.391123 -0.256065 -0.685515 6 1 0 -1.060827 -2.028898 0.187509 7 1 0 -2.744941 -1.514249 1.997983 8 1 0 -0.051641 2.142743 -0.134597 9 6 0 -1.754195 1.756454 1.201820 10 1 0 -1.430438 2.603804 1.837126 11 1 0 -2.582588 2.150748 0.567309 12 6 0 -2.285746 0.624174 2.097503 13 1 0 -3.361746 0.782784 2.310959 14 1 0 -1.746924 0.632711 3.067824 15 6 0 -5.445618 1.097058 0.934183 16 6 0 -4.028738 0.270011 -0.676829 17 6 0 -4.175839 -0.695987 0.251707 18 1 0 -6.527730 1.110949 0.752317 19 1 0 -3.432766 0.417846 -1.551835 20 1 0 -3.978090 -1.752476 0.302995 21 1 0 -5.061813 1.772379 1.722326 22 8 0 -5.054442 -0.263492 1.266984 23 8 0 -4.754673 1.421520 -0.310546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463554 0.000000 3 C 2.438507 1.344555 0.000000 4 C 1.343274 2.443319 2.839206 0.000000 5 H 1.087428 2.182618 3.387621 2.131011 0.000000 6 H 2.183559 1.086281 2.134290 3.389648 2.452196 7 H 3.454328 2.146053 1.092518 3.930835 4.314984 8 H 2.131333 3.448286 3.926359 1.087630 2.500767 9 C 2.493089 2.900671 2.549770 1.500288 3.494948 10 H 3.317982 3.849539 3.443326 2.151826 4.226187 11 H 3.083188 3.452193 3.069324 2.126120 4.025578 12 C 2.882663 2.487923 1.501694 2.544512 3.960510 13 H 3.829761 3.298105 2.110363 3.433929 4.913460 14 H 3.408082 3.046702 2.131693 3.070115 4.410070 15 C 5.234216 4.737537 3.810651 4.854577 6.206602 16 C 3.690644 3.327561 3.040170 3.681481 4.451068 17 C 3.850915 2.985056 2.370800 4.077126 4.682847 18 H 6.260532 5.718964 4.806025 5.910338 7.197681 19 H 3.417517 3.380573 3.500176 3.469328 3.978290 20 H 4.011043 2.859647 2.397970 4.545893 4.722967 21 H 5.259472 4.886334 3.850597 4.668745 6.296570 22 O 4.830518 3.966544 2.946154 4.794931 5.785023 23 O 4.571418 4.381733 3.833342 4.159812 5.425321 6 7 8 9 10 6 H 0.000000 7 H 2.525653 0.000000 8 H 4.304045 5.017505 0.000000 9 C 3.979759 3.508982 2.198618 0.000000 10 H 4.931509 4.325755 2.449766 1.107445 0.000000 11 H 4.464241 3.937688 2.626486 1.115485 1.773456 12 C 3.491031 2.189433 3.504219 1.538458 2.172161 13 H 4.208186 2.398909 4.334401 2.182302 2.696402 14 H 3.981345 2.598083 3.925517 2.178261 2.345205 15 C 5.436499 3.904389 5.597387 3.759393 4.382609 16 C 3.852345 3.462129 4.429271 3.303389 4.303223 17 C 3.388816 2.401354 5.021616 3.575128 4.575959 18 H 6.329666 4.769994 6.617472 4.837909 5.421053 19 H 3.825960 4.099672 4.051646 3.491717 4.502532 20 H 2.932604 2.109596 5.548083 4.250434 5.274587 21 H 5.728286 4.030608 5.356039 3.348360 3.727108 22 O 4.497876 2.726270 5.725593 3.869892 4.656164 23 O 5.079167 4.241117 4.761263 3.376729 4.130476 11 12 13 14 15 11 H 0.000000 12 C 2.181751 0.000000 13 H 2.349197 1.108376 0.000000 14 H 3.042260 1.109921 1.789697 0.000000 15 C 3.072751 3.400254 2.517301 4.295158 0.000000 16 C 2.678881 3.295508 3.103980 4.400074 2.299329 17 C 3.277492 2.953344 2.662711 3.949124 2.300679 18 H 4.084061 4.476707 3.544081 5.333515 1.097376 19 H 2.866448 3.830914 3.880645 4.922345 3.270045 20 H 4.153606 3.425311 3.292316 4.279193 3.266785 21 H 2.761119 3.027487 2.053293 3.754690 1.106587 22 O 3.525360 3.023804 2.247176 3.871160 1.454261 23 O 2.453641 3.539783 3.036531 4.591531 1.460148 16 17 18 19 20 16 C 0.000000 17 C 1.347950 0.000000 18 H 2.999099 3.007826 0.000000 19 H 1.068960 2.246230 3.920244 0.000000 20 H 2.247904 1.076060 3.860279 2.906557 0.000000 21 H 3.013353 3.006742 1.878116 3.899832 3.951399 22 O 2.261659 1.410596 2.079555 3.322620 2.074821 23 O 1.409652 2.266057 2.090422 2.072583 3.324720 21 22 23 21 H 0.000000 22 O 2.086184 0.000000 23 O 2.085667 2.327602 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.553361 0.171639 -0.743110 2 6 0 -1.797640 1.310287 -0.219320 3 6 0 -0.873332 1.131897 0.740711 4 6 0 -2.264845 -1.083701 -0.361973 5 1 0 -3.349777 0.393181 -1.449608 6 1 0 -2.002039 2.282741 -0.658136 7 1 0 -0.332784 1.957695 1.209176 8 1 0 -2.804726 -1.944811 -0.749218 9 6 0 -1.150222 -1.398409 0.591672 10 1 0 -1.446232 -2.221854 1.270459 11 1 0 -0.291177 -1.788365 -0.003544 12 6 0 -0.691625 -0.191055 1.427637 13 1 0 0.386106 -0.284276 1.669098 14 1 0 -1.249195 -0.168979 2.387090 15 6 0 2.510342 -0.576758 0.350432 16 6 0 1.089007 0.084483 -1.331675 17 6 0 1.170912 1.109232 -0.459809 18 1 0 3.595386 -0.548539 0.188830 19 1 0 0.518797 -0.143216 -2.206712 20 1 0 0.922095 2.156020 -0.474967 21 1 0 2.143046 -1.222646 1.170466 22 8 0 2.048119 0.780275 0.594741 23 8 0 1.861267 -1.006854 -0.884781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763230 0.8530068 0.8000633 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.6577072169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.004515 0.004980 -0.007045 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.438014189923E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9988 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 -0.000423741 -0.000090856 0.000063308 2 6 0.000600253 0.000182667 -0.002136456 3 6 0.021801487 -0.003174355 0.015314542 4 6 0.000206698 -0.000629379 -0.000266260 5 1 0.000110692 -0.000038635 0.000246261 6 1 0.000027584 0.000059166 -0.000130979 7 1 0.001554456 -0.000512081 -0.000603648 8 1 0.000156374 -0.000115159 0.000246610 9 6 0.000021163 0.000773257 -0.000156266 10 1 0.000218163 0.000117635 -0.000321718 11 1 -0.000022252 0.000030719 0.000278347 12 6 -0.000250174 0.000340998 -0.001747237 13 1 0.000696907 0.004366117 0.004758530 14 1 -0.000651368 -0.000494086 0.000156880 15 6 0.002479608 0.002532819 -0.001179122 16 6 -0.000107079 0.003506875 0.002807043 17 6 -0.022862912 -0.003041107 -0.015407832 18 1 0.000411226 0.000527265 -0.000110477 19 1 -0.001229254 -0.000304073 -0.000418619 20 1 0.000253648 0.002865252 0.000439019 21 1 -0.002155203 -0.002110180 -0.002550467 22 8 -0.001526290 -0.002870384 0.000574492 23 8 0.000690016 -0.001922473 0.000144050 ------------------------------------------------------------------- Cartesian Forces: Max 0.022862912 RMS 0.004846486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015656215 RMS 0.001796198 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 --- 0.00136 0.00169 0.00206 0.00416 0.00495 Eigenvalues --- 0.00656 0.00821 0.00897 0.01048 0.01177 Eigenvalues --- 0.01577 0.01599 0.01796 0.01958 0.02101 Eigenvalues --- 0.02369 0.02541 0.02656 0.03309 0.03411 Eigenvalues --- 0.03498 0.03735 0.04206 0.04763 0.05607 Eigenvalues --- 0.05782 0.05901 0.06400 0.07339 0.07700 Eigenvalues --- 0.08237 0.08698 0.10047 0.10447 0.10704 Eigenvalues --- 0.10987 0.13472 0.14350 0.14954 0.20505 Eigenvalues --- 0.22727 0.23383 0.23488 0.23972 0.24531 Eigenvalues --- 0.24769 0.25088 0.25302 0.25814 0.26475 Eigenvalues --- 0.27348 0.27416 0.28068 0.31478 0.31839 Eigenvalues --- 0.33003 0.34787 0.38416 0.40063 0.42056 Eigenvalues --- 0.64501 0.65121 0.71359 Eigenvectors required to have negative eigenvalues: R18 D62 A46 D66 D51 1 -0.64471 0.19503 0.18770 0.16696 -0.16693 D61 D48 D49 D46 D43 1 0.13861 0.12741 0.12662 -0.12492 -0.12280 RFO step: Lambda0=1.446775220D-03 Lambda=-1.22723028D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.03116423 RMS(Int)= 0.00569272 Iteration 2 RMS(Cart)= 0.00614050 RMS(Int)= 0.00023077 Iteration 3 RMS(Cart)= 0.00001380 RMS(Int)= 0.00023031 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76572 -0.00074 0.00000 -0.00003 0.00008 2.76579 R2 2.53842 -0.00033 0.00000 0.00073 0.00082 2.53924 R3 2.05494 -0.00006 0.00000 0.00006 0.00006 2.05500 R4 2.54084 0.00151 0.00000 -0.00152 -0.00151 2.53933 R5 2.05277 -0.00001 0.00000 0.00018 0.00018 2.05296 R6 2.06456 -0.00063 0.00000 -0.00258 -0.00261 2.06195 R7 2.83779 0.00355 0.00000 -0.00538 -0.00601 2.83178 R8 4.48016 0.01566 0.00000 0.04374 0.04356 4.52372 R9 2.05532 -0.00010 0.00000 0.00041 0.00041 2.05574 R10 2.83513 0.00049 0.00000 0.00025 0.00024 2.83537 R11 4.53790 0.00586 0.00000 0.04331 0.04322 4.58112 R12 3.98656 0.00351 0.00000 -0.02784 -0.02783 3.95873 R13 2.09277 -0.00003 0.00000 0.00080 0.00080 2.09357 R14 2.10796 -0.00013 0.00000 -0.00043 -0.00043 2.10753 R15 2.90726 0.00083 0.00000 0.00043 0.00035 2.90762 R16 2.09453 0.00299 0.00000 0.00182 0.00170 2.09623 R17 2.09745 -0.00018 0.00000 -0.00082 -0.00082 2.09663 R18 3.88016 0.00253 0.00000 0.27394 0.27379 4.15395 R19 2.07374 -0.00038 0.00000 0.00103 0.00103 2.07477 R20 2.09115 -0.00029 0.00000 -0.00147 -0.00098 2.09016 R21 2.74815 0.00158 0.00000 0.00395 0.00413 2.75229 R22 2.75928 -0.00181 0.00000 -0.00207 -0.00198 2.75730 R23 2.54726 0.00007 0.00000 0.00054 0.00060 2.54785 R24 2.02004 -0.00038 0.00000 0.00044 0.00044 2.02048 R25 2.66386 -0.00310 0.00000 -0.00189 -0.00166 2.66219 R26 2.03346 -0.00241 0.00000 0.00074 0.00110 2.03455 R27 2.66564 -0.00009 0.00000 -0.00056 -0.00039 2.66525 A1 2.11136 0.00032 0.00000 -0.00021 -0.00028 2.11108 A2 2.04002 -0.00020 0.00000 0.00023 0.00026 2.04028 A3 2.13181 -0.00012 0.00000 -0.00002 0.00001 2.13181 A4 2.10283 0.00015 0.00000 -0.00139 -0.00153 2.10130 A5 2.04288 -0.00021 0.00000 0.00083 0.00090 2.04378 A6 2.13715 0.00006 0.00000 0.00057 0.00064 2.13780 A7 2.14839 -0.00007 0.00000 -0.00216 -0.00203 2.14636 A8 2.12549 -0.00042 0.00000 0.00747 0.00751 2.13299 A9 1.80541 0.00193 0.00000 0.00589 0.00631 1.81172 A10 1.99312 0.00093 0.00000 -0.00266 -0.00290 1.99022 A11 1.68996 -0.00036 0.00000 -0.02389 -0.02451 1.66545 A12 2.13207 -0.00035 0.00000 -0.00097 -0.00088 2.13119 A13 2.13644 0.00059 0.00000 0.00283 0.00264 2.13909 A14 2.01421 -0.00024 0.00000 -0.00185 -0.00175 2.01245 A15 1.59385 0.00432 0.00000 0.00807 0.00780 1.60165 A16 1.92516 -0.00014 0.00000 -0.00330 -0.00309 1.92207 A17 1.88210 0.00000 0.00000 -0.00042 -0.00047 1.88163 A18 1.98475 0.00003 0.00000 0.00501 0.00474 1.98950 A19 1.84727 -0.00007 0.00000 0.00016 0.00012 1.84739 A20 1.90726 0.00003 0.00000 -0.00211 -0.00209 1.90517 A21 1.91211 0.00013 0.00000 0.00038 0.00051 1.91263 A22 1.98968 -0.00074 0.00000 0.00362 0.00351 1.99319 A23 1.86649 -0.00011 0.00000 -0.01140 -0.01216 1.85433 A24 1.89348 0.00052 0.00000 0.00368 0.00400 1.89749 A25 1.92007 0.00057 0.00000 0.00413 0.00458 1.92465 A26 1.91302 -0.00003 0.00000 0.00040 0.00026 1.91327 A27 1.87739 -0.00019 0.00000 -0.00087 -0.00065 1.87675 A28 2.52793 0.00107 0.00000 -0.01143 -0.01171 2.51622 A29 2.04017 -0.00013 0.00000 -0.00346 -0.00361 2.03656 A30 1.89127 0.00006 0.00000 -0.00377 -0.00386 1.88741 A31 1.89920 -0.00073 0.00000 0.00053 0.00057 1.89977 A32 1.89090 -0.00016 0.00000 0.01104 0.01141 1.90231 A33 1.88328 0.00020 0.00000 -0.00450 -0.00438 1.87890 A34 1.85011 0.00087 0.00000 0.00058 0.00023 1.85033 A35 2.38012 -0.00012 0.00000 -0.00141 -0.00137 2.37874 A36 1.92860 0.00093 0.00000 0.00221 0.00212 1.93072 A37 1.96799 -0.00084 0.00000 -0.00169 -0.00167 1.96632 A38 1.85710 0.00044 0.00000 -0.00380 -0.00370 1.85340 A39 1.36786 -0.00142 0.00000 -0.02581 -0.02596 1.34190 A40 1.73136 -0.00089 0.00000 0.02879 0.02878 1.76014 A41 2.31870 -0.00076 0.00000 -0.00837 -0.00861 2.31009 A42 1.52299 0.00005 0.00000 0.03977 0.03964 1.56263 A43 2.36940 0.00046 0.00000 0.00048 0.00016 2.36957 A44 1.92202 -0.00001 0.00000 -0.00076 -0.00095 1.92107 A45 1.96188 0.00004 0.00000 0.00245 0.00293 1.96480 A46 1.76933 0.00252 0.00000 -0.07120 -0.07106 1.69826 A47 1.86468 -0.00173 0.00000 -0.00100 -0.00114 1.86354 A48 1.85842 -0.00005 0.00000 -0.00093 -0.00097 1.85745 D1 -0.09889 -0.00052 0.00000 0.00843 0.00826 -0.09063 D2 3.01604 -0.00043 0.00000 0.00904 0.00892 3.02496 D3 3.04436 -0.00034 0.00000 0.01141 0.01132 3.05568 D4 -0.12389 -0.00025 0.00000 0.01203 0.01198 -0.11191 D5 -3.12664 0.00021 0.00000 0.00471 0.00478 -3.12187 D6 -0.01954 0.00006 0.00000 0.00528 0.00523 -0.01431 D7 0.01320 0.00002 0.00000 0.00157 0.00156 0.01476 D8 3.12031 -0.00012 0.00000 0.00214 0.00201 3.12232 D9 -3.06800 -0.00224 0.00000 -0.01241 -0.01239 -3.08039 D10 -0.13000 0.00064 0.00000 0.00381 0.00405 -0.12595 D11 1.73698 0.00139 0.00000 -0.01866 -0.01892 1.71805 D12 0.10173 -0.00233 0.00000 -0.01306 -0.01309 0.08863 D13 3.03973 0.00054 0.00000 0.00316 0.00335 3.04308 D14 -1.37648 0.00130 0.00000 -0.01931 -0.01963 -1.39611 D15 -1.34667 -0.00096 0.00000 -0.01982 -0.02055 -1.36721 D16 1.98449 -0.00350 0.00000 -0.03601 -0.03688 1.94760 D17 0.43879 -0.00043 0.00000 -0.02768 -0.02776 0.41103 D18 2.56493 -0.00025 0.00000 -0.02830 -0.02843 2.53650 D19 -1.69794 -0.00028 0.00000 -0.03338 -0.03348 -1.73142 D20 -2.88959 0.00211 0.00000 -0.01287 -0.01271 -2.90230 D21 -0.76346 0.00229 0.00000 -0.01349 -0.01337 -0.77683 D22 1.25687 0.00227 0.00000 -0.01857 -0.01843 1.23844 D23 -1.48915 -0.00240 0.00000 -0.02074 -0.02081 -1.50996 D24 0.63699 -0.00222 0.00000 -0.02136 -0.02148 0.61551 D25 2.65731 -0.00225 0.00000 -0.02644 -0.02654 2.63077 D26 -1.04487 -0.00030 0.00000 0.03488 0.03483 -1.01004 D27 1.30392 -0.00012 0.00000 0.02994 0.03003 1.33395 D28 -3.03922 -0.00007 0.00000 0.02549 0.02551 -3.01371 D29 1.13731 -0.00028 0.00000 0.03578 0.03568 1.17299 D30 -2.79709 -0.00010 0.00000 0.03085 0.03088 -2.76621 D31 -0.85704 -0.00005 0.00000 0.02639 0.02636 -0.83068 D32 2.48138 0.00045 0.00000 -0.03050 -0.03040 2.45099 D33 -1.79227 0.00030 0.00000 -0.03230 -0.03214 -1.82441 D34 0.33175 0.00049 0.00000 -0.02886 -0.02873 0.30302 D35 -0.69253 0.00031 0.00000 -0.02996 -0.02996 -0.72249 D36 1.31700 0.00016 0.00000 -0.03175 -0.03170 1.28529 D37 -2.84216 0.00035 0.00000 -0.02831 -0.02829 -2.87046 D38 2.18997 0.00071 0.00000 0.02492 0.02516 2.21513 D39 -0.51216 -0.00003 0.00000 0.03882 0.03867 -0.47349 D40 -2.60845 0.00019 0.00000 0.04806 0.04864 -2.55981 D41 1.61383 0.00011 0.00000 0.04641 0.04653 1.66035 D42 -2.67154 0.00010 0.00000 0.04116 0.04092 -2.63063 D43 1.51535 0.00033 0.00000 0.05040 0.05088 1.56623 D44 -0.54556 0.00024 0.00000 0.04875 0.04877 -0.49679 D45 1.59511 0.00009 0.00000 0.04195 0.04166 1.63676 D46 -0.50118 0.00032 0.00000 0.05118 0.05162 -0.44956 D47 -2.56209 0.00023 0.00000 0.04953 0.04951 -2.51258 D48 -1.85948 0.00227 0.00000 -0.04752 -0.04693 -1.90641 D49 0.30989 0.00164 0.00000 -0.04791 -0.04769 0.26220 D50 2.39268 0.00182 0.00000 -0.04560 -0.04516 2.34752 D51 1.48384 0.00016 0.00000 0.06306 0.06316 1.54699 D52 2.67495 0.00011 0.00000 -0.00216 -0.00204 2.67291 D53 0.53343 0.00025 0.00000 -0.00364 -0.00360 0.52983 D54 -1.46237 -0.00078 0.00000 -0.00759 -0.00738 -1.46975 D55 2.03604 0.00017 0.00000 -0.03920 -0.03924 1.99680 D56 -2.01761 -0.00005 0.00000 -0.03862 -0.03866 -2.05627 D57 -0.00010 0.00054 0.00000 -0.03827 -0.03814 -0.03824 D58 -2.00712 -0.00065 0.00000 0.03377 0.03387 -1.97326 D59 2.04635 -0.00013 0.00000 0.04082 0.04096 2.08731 D60 0.02367 -0.00048 0.00000 0.02994 0.02978 0.05344 D61 1.18706 0.00048 0.00000 -0.05456 -0.05467 1.13239 D62 1.20254 0.00009 0.00000 -0.07750 -0.07710 1.12543 D63 -0.38488 0.00197 0.00000 -0.01303 -0.01306 -0.39794 D64 3.04724 -0.00033 0.00000 -0.02374 -0.02387 3.02338 D65 -1.81854 0.00093 0.00000 -0.04528 -0.04533 -1.86387 D66 -1.80307 0.00053 0.00000 -0.06822 -0.06776 -1.87083 D67 2.89270 0.00242 0.00000 -0.00375 -0.00372 2.88899 D68 0.04164 0.00011 0.00000 -0.01446 -0.01452 0.02712 D69 -0.04044 0.00024 0.00000 -0.01042 -0.01031 -0.05075 D70 -3.08042 0.00055 0.00000 -0.00343 -0.00326 -3.08369 D71 1.91828 -0.00030 0.00000 0.04207 0.04218 1.96046 D72 2.33181 -0.00120 0.00000 0.04262 0.04287 2.37469 D73 -0.02511 -0.00038 0.00000 0.03339 0.03329 0.00818 D74 -2.94880 -0.00218 0.00000 0.02557 0.02550 -2.92329 Item Value Threshold Converged? Maximum Force 0.015656 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.168032 0.001800 NO RMS Displacement 0.035262 0.001200 NO Predicted change in Energy=-9.045308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406994 0.048474 -0.031557 2 6 0 -1.206142 -1.028332 0.554923 3 6 0 -2.123760 -0.757529 1.498491 4 6 0 -0.642803 1.333652 0.281907 5 1 0 0.374757 -0.242885 -0.729083 6 1 0 -1.038032 -2.032357 0.175593 7 1 0 -2.702936 -1.532259 2.003399 8 1 0 -0.072474 2.149752 -0.156407 9 6 0 -1.734408 1.747786 1.224317 10 1 0 -1.384518 2.574862 1.873081 11 1 0 -2.568375 2.169869 0.615921 12 6 0 -2.266536 0.604757 2.106218 13 1 0 -3.349008 0.744227 2.304459 14 1 0 -1.743607 0.614707 3.084692 15 6 0 -5.485728 1.115173 0.900774 16 6 0 -4.030316 0.267322 -0.660932 17 6 0 -4.185673 -0.681037 0.284742 18 1 0 -6.562132 1.088482 0.686132 19 1 0 -3.416671 0.403071 -1.525907 20 1 0 -3.985115 -1.736197 0.359350 21 1 0 -5.150731 1.833367 1.672369 22 8 0 -5.066993 -0.225223 1.287090 23 8 0 -4.766847 1.422093 -0.331289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463594 0.000000 3 C 2.436796 1.343755 0.000000 4 C 1.343707 2.443534 2.836608 0.000000 5 H 1.087459 2.182851 3.386670 2.131431 0.000000 6 H 2.184257 1.086378 2.134022 3.390800 2.452881 7 H 3.451249 2.142993 1.091139 3.926975 4.312904 8 H 2.131399 3.448393 3.924123 1.087849 2.500537 9 C 2.495377 2.904133 2.550171 1.500415 3.496730 10 H 3.311470 3.840881 3.433893 2.150017 4.219716 11 H 3.096953 3.476765 3.089704 2.125713 4.036390 12 C 2.887461 2.489565 1.498512 2.548707 3.966593 13 H 3.820535 3.285532 2.099068 3.429531 4.903386 14 H 3.437756 3.064014 2.131568 3.095845 4.446101 15 C 5.272630 4.798863 3.894497 4.887193 6.232659 16 C 3.684083 3.336612 3.057512 3.674404 4.435044 17 C 3.861431 3.011846 2.393851 4.075648 4.692263 18 H 6.283504 5.760621 4.875123 5.938179 7.203874 19 H 3.378902 3.356368 3.487921 3.439261 3.927736 20 H 4.017563 2.874372 2.391668 4.538835 4.735309 21 H 5.347172 4.999779 3.988173 4.743893 6.372504 22 O 4.850704 4.010888 2.998443 4.797285 5.803267 23 O 4.580938 4.412322 3.883910 4.170321 5.419085 6 7 8 9 10 6 H 0.000000 7 H 2.522475 0.000000 8 H 4.304947 5.014110 0.000000 9 C 3.984250 3.507665 2.197726 0.000000 10 H 4.922193 4.315513 2.453772 1.107868 0.000000 11 H 4.493834 3.955876 2.612742 1.115258 1.773693 12 C 3.491548 2.183542 3.510042 1.538645 2.171088 13 H 4.193101 2.385463 4.332094 2.186498 2.719657 14 H 3.995953 2.588237 3.956485 2.178291 2.332199 15 C 5.496803 3.996075 5.611712 3.818021 4.460493 16 C 3.865496 3.478374 4.411644 3.319206 4.329689 17 C 3.427189 2.424225 5.012623 3.576407 4.579319 18 H 6.365216 4.847357 6.629618 4.902168 5.515964 19 H 3.805830 4.087900 4.013736 3.493136 4.516574 20 H 2.967622 2.094868 5.538535 4.236979 5.257349 21 H 5.839388 4.174772 5.406776 3.446642 3.843757 22 O 4.553426 2.794675 5.715716 3.873349 4.663098 23 O 5.108251 4.294031 4.753653 3.423693 4.198604 11 12 13 14 15 11 H 0.000000 12 C 2.182125 0.000000 13 H 2.343716 1.109278 0.000000 14 H 3.032095 1.109488 1.789651 0.000000 15 C 3.115200 3.475172 2.583313 4.361586 0.000000 16 C 2.717960 3.298773 3.079799 4.402205 2.296955 17 C 3.294389 2.941790 2.609721 3.934763 2.301307 18 H 4.138166 4.550031 3.614092 5.403308 1.097920 19 H 2.903207 3.815210 3.846124 4.909334 3.267548 20 H 4.162972 3.388972 3.215678 4.240118 3.267307 21 H 2.810316 3.164853 2.198175 3.884364 1.106066 22 O 3.525624 3.033546 2.219537 3.870627 1.456448 23 O 2.507919 3.586229 3.068703 4.632579 1.459099 16 17 18 19 20 16 C 0.000000 17 C 1.348266 0.000000 18 H 2.983116 2.989962 0.000000 19 H 1.069192 2.246131 3.906000 0.000000 20 H 2.248802 1.076639 3.837527 2.907541 0.000000 21 H 3.025247 3.029699 1.876051 3.909179 3.977998 22 O 2.260992 1.410387 2.079041 3.321335 2.077066 23 O 1.408773 2.267249 2.090332 2.070868 3.326092 21 22 23 21 H 0.000000 22 O 2.096006 0.000000 23 O 2.081143 2.328709 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.552199 0.123029 -0.772692 2 6 0 -1.828192 1.292400 -0.272201 3 6 0 -0.917938 1.160497 0.707451 4 6 0 -2.251378 -1.113237 -0.340604 5 1 0 -3.333453 0.305182 -1.506879 6 1 0 -2.044139 2.247174 -0.743361 7 1 0 -0.394672 2.009459 1.150215 8 1 0 -2.764961 -1.996889 -0.713172 9 6 0 -1.159356 -1.377654 0.653789 10 1 0 -1.476406 -2.162575 1.368456 11 1 0 -0.289642 -1.803086 0.100251 12 6 0 -0.712165 -0.131632 1.437930 13 1 0 0.371780 -0.189762 1.666364 14 1 0 -1.255284 -0.084747 2.404257 15 6 0 2.556623 -0.559504 0.338486 16 6 0 1.090768 0.059867 -1.317911 17 6 0 1.171432 1.096114 -0.459129 18 1 0 3.634311 -0.489546 0.140690 19 1 0 0.505089 -0.187815 -2.177448 20 1 0 0.910145 2.140283 -0.483434 21 1 0 2.245579 -1.224354 1.165897 22 8 0 2.054573 0.783375 0.595124 23 8 0 1.883688 -1.016200 -0.872942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9741942 0.8413747 0.7914323 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.8813690691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.014286 0.001364 -0.003459 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.446451120224E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9988 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 -0.000602877 0.000496070 0.000134878 2 6 0.001042055 0.000447852 -0.002533670 3 6 0.021263964 -0.004717859 0.013878800 4 6 0.000255474 -0.001299375 -0.000325890 5 1 0.000109655 -0.000001358 0.000302212 6 1 -0.000007005 0.000146500 -0.000170481 7 1 0.001275075 -0.001335068 -0.000279288 8 1 0.000212697 -0.000171566 0.000331208 9 6 -0.000163377 0.000894715 -0.000156850 10 1 0.000153971 0.000165122 -0.000424872 11 1 -0.000072142 -0.000163684 0.000300330 12 6 -0.000754421 0.001407348 -0.001527128 13 1 0.000512198 0.005421808 0.004922226 14 1 -0.000511564 -0.000539016 0.000196510 15 6 0.002575179 0.002276638 -0.000372733 16 6 0.000574232 0.002992552 0.002711667 17 6 -0.021935158 -0.002568980 -0.015265600 18 1 0.000393980 0.000680280 -0.000086308 19 1 -0.001368374 -0.000550284 -0.000651532 20 1 0.000214095 0.003386044 0.000668433 21 1 -0.001812503 -0.003299352 -0.002139408 22 8 -0.002102660 -0.001503989 0.000471558 23 8 0.000747506 -0.002164396 0.000015940 ------------------------------------------------------------------- Cartesian Forces: Max 0.021935158 RMS 0.004719801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014873210 RMS 0.001744650 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 --- 0.00075 0.00201 0.00254 0.00431 0.00502 Eigenvalues --- 0.00656 0.00819 0.00898 0.01044 0.01171 Eigenvalues --- 0.01572 0.01589 0.01794 0.01957 0.02109 Eigenvalues --- 0.02375 0.02536 0.02654 0.03309 0.03408 Eigenvalues --- 0.03492 0.03728 0.04194 0.04759 0.05602 Eigenvalues --- 0.05778 0.05873 0.06399 0.07327 0.07700 Eigenvalues --- 0.08234 0.08698 0.10023 0.10446 0.10704 Eigenvalues --- 0.10986 0.13455 0.14348 0.14940 0.20468 Eigenvalues --- 0.22696 0.23337 0.23460 0.23939 0.24515 Eigenvalues --- 0.24768 0.25071 0.25295 0.25788 0.26475 Eigenvalues --- 0.27344 0.27411 0.28068 0.31467 0.31832 Eigenvalues --- 0.33006 0.34783 0.38414 0.40060 0.42056 Eigenvalues --- 0.64497 0.65117 0.71355 Eigenvectors required to have negative eigenvalues: D47 D44 D45 D42 D41 1 -0.23635 -0.22948 -0.22090 -0.21403 -0.21372 D46 D43 D39 R18 D40 1 -0.21220 -0.20533 -0.19827 -0.19495 -0.18956 RFO step: Lambda0=1.075348193D-03 Lambda=-1.17670450D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.07833230 RMS(Int)= 0.00384590 Iteration 2 RMS(Cart)= 0.00429873 RMS(Int)= 0.00087861 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00087852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76579 -0.00079 0.00000 0.00715 0.00779 2.77358 R2 2.53924 -0.00089 0.00000 0.00354 0.00378 2.54301 R3 2.05500 -0.00011 0.00000 -0.00073 -0.00073 2.05427 R4 2.53933 0.00189 0.00000 -0.00676 -0.00628 2.53305 R5 2.05296 -0.00008 0.00000 -0.00009 -0.00009 2.05286 R6 2.06195 0.00008 0.00000 -0.00165 -0.00102 2.06094 R7 2.83178 0.00500 0.00000 -0.01119 -0.01151 2.82027 R8 4.52372 0.01487 0.00000 0.16136 0.16052 4.68424 R9 2.05574 -0.00015 0.00000 -0.00182 -0.00182 2.05392 R10 2.83537 0.00051 0.00000 0.00450 0.00414 2.83951 R11 4.58112 0.00592 0.00000 0.01404 0.01298 4.59410 R12 3.95873 0.00335 0.00000 0.05479 0.05581 4.01454 R13 2.09357 -0.00008 0.00000 -0.00305 -0.00305 2.09052 R14 2.10753 -0.00017 0.00000 0.00036 0.00036 2.10789 R15 2.90762 0.00061 0.00000 -0.00252 -0.00330 2.90432 R16 2.09623 0.00258 0.00000 -0.00667 -0.00666 2.08957 R17 2.09663 -0.00007 0.00000 0.00217 0.00217 2.09880 R18 4.15395 0.00152 0.00000 -0.12701 -0.12644 4.02751 R19 2.07477 -0.00039 0.00000 -0.00136 -0.00136 2.07341 R20 2.09016 -0.00075 0.00000 0.00129 0.00194 2.09210 R21 2.75229 0.00048 0.00000 0.01950 0.01900 2.77129 R22 2.75730 -0.00125 0.00000 -0.00703 -0.00716 2.75014 R23 2.54785 -0.00046 0.00000 -0.00680 -0.00668 2.54118 R24 2.02048 -0.00033 0.00000 -0.00093 -0.00093 2.01955 R25 2.66219 -0.00274 0.00000 -0.00738 -0.00735 2.65484 R26 2.03455 -0.00271 0.00000 -0.00469 -0.00459 2.02997 R27 2.66525 0.00046 0.00000 0.00271 0.00328 2.66853 A1 2.11108 0.00048 0.00000 -0.00207 -0.00351 2.10757 A2 2.04028 -0.00025 0.00000 -0.00046 0.00026 2.04054 A3 2.13181 -0.00023 0.00000 0.00254 0.00326 2.13507 A4 2.10130 0.00002 0.00000 -0.00745 -0.00867 2.09263 A5 2.04378 -0.00017 0.00000 0.00124 0.00182 2.04560 A6 2.13780 0.00016 0.00000 0.00648 0.00706 2.14486 A7 2.14636 0.00005 0.00000 0.00807 0.00768 2.15404 A8 2.13299 -0.00060 0.00000 -0.00253 -0.00401 2.12899 A9 1.81172 0.00177 0.00000 -0.01546 -0.01497 1.79675 A10 1.99022 0.00096 0.00000 0.00251 0.00321 1.99344 A11 1.66545 -0.00039 0.00000 0.03516 0.03483 1.70028 A12 2.13119 -0.00053 0.00000 0.00467 0.00586 2.13705 A13 2.13909 0.00092 0.00000 -0.01267 -0.01509 2.12400 A14 2.01245 -0.00039 0.00000 0.00764 0.00880 2.02125 A15 1.60165 0.00382 0.00000 0.04852 0.04817 1.64982 A16 1.92207 -0.00017 0.00000 0.01901 0.02017 1.94224 A17 1.88163 0.00006 0.00000 -0.00476 -0.00364 1.87799 A18 1.98950 0.00003 0.00000 -0.02338 -0.02708 1.96242 A19 1.84739 -0.00005 0.00000 -0.00031 -0.00081 1.84658 A20 1.90517 0.00005 0.00000 0.00522 0.00678 1.91194 A21 1.91263 0.00006 0.00000 0.00571 0.00615 1.91877 A22 1.99319 -0.00095 0.00000 -0.01459 -0.01783 1.97536 A23 1.85433 0.00001 0.00000 -0.01126 -0.00959 1.84474 A24 1.89749 0.00059 0.00000 0.00230 0.00312 1.90060 A25 1.92465 0.00056 0.00000 0.03310 0.03400 1.95865 A26 1.91327 0.00008 0.00000 -0.00701 -0.00647 1.90680 A27 1.87675 -0.00026 0.00000 -0.00218 -0.00287 1.87388 A28 2.51622 0.00147 0.00000 -0.10454 -0.10313 2.41309 A29 2.03656 -0.00024 0.00000 0.00611 0.00511 2.04167 A30 1.88741 0.00010 0.00000 0.00432 0.00479 1.89220 A31 1.89977 -0.00061 0.00000 -0.00194 -0.00252 1.89724 A32 1.90231 -0.00012 0.00000 -0.00410 -0.00413 1.89818 A33 1.87890 0.00043 0.00000 -0.00746 -0.00563 1.87326 A34 1.85033 0.00053 0.00000 0.00285 0.00214 1.85247 A35 2.37874 -0.00003 0.00000 0.00129 0.00101 2.37976 A36 1.93072 0.00054 0.00000 0.00586 0.00599 1.93671 A37 1.96632 -0.00055 0.00000 -0.00380 -0.00405 1.96226 A38 1.85340 0.00055 0.00000 -0.00768 -0.00827 1.84513 A39 1.34190 -0.00143 0.00000 -0.00424 -0.00418 1.33772 A40 1.76014 -0.00094 0.00000 -0.06193 -0.06116 1.69898 A41 2.31009 -0.00045 0.00000 -0.01576 -0.01793 2.29216 A42 1.56263 -0.00002 0.00000 -0.06494 -0.06487 1.49776 A43 2.36957 0.00029 0.00000 -0.00034 -0.00037 2.36920 A44 1.92107 0.00006 0.00000 0.00341 0.00249 1.92357 A45 1.96480 0.00010 0.00000 0.01410 0.01239 1.97719 A46 1.69826 0.00265 0.00000 0.10324 0.10657 1.80484 A47 1.86354 -0.00133 0.00000 -0.01022 -0.00968 1.85386 A48 1.85745 0.00023 0.00000 0.00032 0.00033 1.85778 D1 -0.09063 -0.00057 0.00000 -0.07465 -0.07443 -0.16506 D2 3.02496 -0.00052 0.00000 -0.06305 -0.06298 2.96199 D3 3.05568 -0.00034 0.00000 -0.07977 -0.07980 2.97588 D4 -0.11191 -0.00029 0.00000 -0.06817 -0.06834 -0.18025 D5 -3.12187 0.00029 0.00000 -0.01082 -0.01130 -3.13317 D6 -0.01431 0.00013 0.00000 -0.02419 -0.02443 -0.03874 D7 0.01476 0.00004 0.00000 -0.00543 -0.00565 0.00911 D8 3.12232 -0.00011 0.00000 -0.01880 -0.01878 3.10354 D9 -3.08039 -0.00221 0.00000 -0.01180 -0.01200 -3.09240 D10 -0.12595 0.00065 0.00000 0.04331 0.04358 -0.08237 D11 1.71805 0.00118 0.00000 0.07528 0.07480 1.79285 D12 0.08863 -0.00225 0.00000 -0.02395 -0.02404 0.06460 D13 3.04308 0.00060 0.00000 0.03117 0.03155 3.07463 D14 -1.39611 0.00113 0.00000 0.06314 0.06277 -1.33334 D15 -1.36721 -0.00103 0.00000 0.07515 0.07539 -1.29182 D16 1.94760 -0.00353 0.00000 0.02470 0.02448 1.97208 D17 0.41103 -0.00038 0.00000 0.07620 0.07560 0.48663 D18 2.53650 -0.00026 0.00000 0.10085 0.10050 2.63700 D19 -1.73142 -0.00027 0.00000 0.09364 0.09375 -1.63767 D20 -2.90230 0.00217 0.00000 0.12739 0.12699 -2.77531 D21 -0.77683 0.00229 0.00000 0.15204 0.15188 -0.62494 D22 1.23844 0.00228 0.00000 0.14484 0.14513 1.38357 D23 -1.50996 -0.00208 0.00000 0.07120 0.07072 -1.43924 D24 0.61551 -0.00196 0.00000 0.09586 0.09561 0.71113 D25 2.63077 -0.00197 0.00000 0.08865 0.08887 2.71964 D26 -1.01004 0.00016 0.00000 -0.05550 -0.05476 -1.06480 D27 1.33395 0.00019 0.00000 -0.05629 -0.05544 1.27851 D28 -3.01371 0.00029 0.00000 -0.03130 -0.03140 -3.04511 D29 1.17299 -0.00012 0.00000 -0.04977 -0.05073 1.12226 D30 -2.76621 -0.00009 0.00000 -0.05056 -0.05141 -2.81762 D31 -0.83068 0.00001 0.00000 -0.02557 -0.02737 -0.85805 D32 2.45099 0.00055 0.00000 0.14211 0.14136 2.59235 D33 -1.82441 0.00044 0.00000 0.14911 0.14904 -1.67538 D34 0.30302 0.00058 0.00000 0.13762 0.13697 0.43999 D35 -0.72249 0.00039 0.00000 0.12956 0.12903 -0.59346 D36 1.28529 0.00029 0.00000 0.13656 0.13671 1.42201 D37 -2.87046 0.00043 0.00000 0.12507 0.12465 -2.74581 D38 2.21513 0.00082 0.00000 -0.05610 -0.05675 2.15838 D39 -0.47349 -0.00009 0.00000 -0.15740 -0.15711 -0.63059 D40 -2.55981 0.00014 0.00000 -0.15700 -0.15691 -2.71673 D41 1.66035 0.00007 0.00000 -0.16999 -0.17013 1.49023 D42 -2.63063 0.00007 0.00000 -0.16956 -0.16916 -2.79979 D43 1.56623 0.00030 0.00000 -0.16916 -0.16897 1.39726 D44 -0.49679 0.00023 0.00000 -0.18216 -0.18218 -0.67897 D45 1.63676 0.00006 0.00000 -0.17529 -0.17549 1.46127 D46 -0.44956 0.00029 0.00000 -0.17488 -0.17530 -0.62486 D47 -2.51258 0.00022 0.00000 -0.18788 -0.18851 -2.70109 D48 -1.90641 0.00250 0.00000 0.04227 0.04388 -1.86253 D49 0.26220 0.00168 0.00000 0.03713 0.03620 0.29840 D50 2.34752 0.00194 0.00000 0.04626 0.04637 2.39388 D51 1.54699 -0.00037 0.00000 -0.04924 -0.04718 1.49981 D52 2.67291 0.00037 0.00000 -0.03468 -0.03574 2.63716 D53 0.52983 0.00051 0.00000 -0.04158 -0.04252 0.48731 D54 -1.46975 -0.00027 0.00000 -0.03893 -0.04002 -1.50977 D55 1.99680 0.00025 0.00000 0.04021 0.03942 2.03622 D56 -2.05627 -0.00007 0.00000 0.04808 0.04634 -2.00992 D57 -0.03824 0.00064 0.00000 0.03890 0.03891 0.00068 D58 -1.97326 -0.00063 0.00000 -0.04471 -0.04443 -2.01769 D59 2.08731 -0.00021 0.00000 -0.04603 -0.04537 2.04194 D60 0.05344 -0.00054 0.00000 -0.03914 -0.03898 0.01446 D61 1.13239 0.00061 0.00000 0.10500 0.10472 1.23711 D62 1.12543 0.00010 0.00000 0.13778 0.13727 1.26270 D63 -0.39794 0.00207 0.00000 0.11907 0.11927 -0.27867 D64 3.02338 -0.00018 0.00000 0.03173 0.03219 3.05556 D65 -1.86387 0.00091 0.00000 0.07252 0.07237 -1.79150 D66 -1.87083 0.00040 0.00000 0.10529 0.10492 -1.76591 D67 2.88899 0.00237 0.00000 0.08658 0.08691 2.97590 D68 0.02712 0.00012 0.00000 -0.00075 -0.00017 0.02695 D69 -0.05075 0.00027 0.00000 0.02545 0.02509 -0.02566 D70 -3.08369 0.00048 0.00000 0.00092 0.00072 -3.08297 D71 1.96046 -0.00029 0.00000 -0.06106 -0.06091 1.89955 D72 2.37469 -0.00097 0.00000 -0.07436 -0.07451 2.30017 D73 0.00818 -0.00048 0.00000 -0.02451 -0.02477 -0.01660 D74 -2.92329 -0.00220 0.00000 -0.08803 -0.08892 -3.01222 Item Value Threshold Converged? Maximum Force 0.014873 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.317371 0.001800 NO RMS Displacement 0.078879 0.001200 NO Predicted change in Energy=-3.854615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352672 0.046267 0.035277 2 6 0 -1.207419 -1.021317 0.568061 3 6 0 -2.124347 -0.738663 1.504065 4 6 0 -0.598170 1.336092 0.330243 5 1 0 0.475948 -0.257422 -0.599458 6 1 0 -1.067310 -2.019020 0.161776 7 1 0 -2.758196 -1.493286 1.971172 8 1 0 0.012028 2.148738 -0.055231 9 6 0 -1.775855 1.743642 1.169753 10 1 0 -1.552463 2.651514 1.761075 11 1 0 -2.601924 2.028400 0.476397 12 6 0 -2.243565 0.620514 2.108840 13 1 0 -3.306488 0.729022 2.393639 14 1 0 -1.644993 0.651931 3.043846 15 6 0 -5.456013 1.111894 0.946132 16 6 0 -4.095562 0.275834 -0.696815 17 6 0 -4.241087 -0.702065 0.214691 18 1 0 -6.541619 1.151711 0.792102 19 1 0 -3.523551 0.424046 -1.587294 20 1 0 -4.000178 -1.747631 0.266508 21 1 0 -5.033781 1.780691 1.720780 22 8 0 -5.083438 -0.270698 1.262766 23 8 0 -4.794384 1.431580 -0.310042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467715 0.000000 3 C 2.431520 1.340431 0.000000 4 C 1.345705 2.446450 2.830491 0.000000 5 H 1.087072 2.186403 3.379044 2.134798 0.000000 6 H 2.189091 1.086328 2.135037 3.391939 2.462590 7 H 3.450284 2.143918 1.090601 3.919661 4.312213 8 H 2.135786 3.453229 3.915684 1.086888 2.510181 9 C 2.488688 2.886200 2.528844 1.502603 3.493563 10 H 3.347416 3.877115 3.447666 2.165246 4.260103 11 H 3.030276 3.354671 2.990119 2.125014 3.981927 12 C 2.864420 2.478550 1.492423 2.526417 3.937182 13 H 3.840971 3.286719 2.083962 3.458486 4.923264 14 H 3.329927 3.020057 2.129426 2.987901 4.312653 15 C 5.292382 4.769075 3.851733 4.901859 6.281085 16 C 3.820718 3.409382 3.123902 3.796149 4.603536 17 C 3.963831 3.070820 2.478792 4.175917 4.807386 18 H 6.332287 5.764195 4.857232 5.964219 7.291663 19 H 3.581889 3.478376 3.586944 3.614780 4.175669 20 H 4.071344 2.901374 2.463393 4.592066 4.796491 21 H 5.268959 4.880682 3.854726 4.669680 6.316211 22 O 4.897687 4.008687 3.005567 4.854791 5.863005 23 O 4.665527 4.433293 3.889735 4.245857 5.541921 6 7 8 9 10 6 H 0.000000 7 H 2.531681 0.000000 8 H 4.310715 5.004477 0.000000 9 C 3.959253 3.476345 2.204816 0.000000 10 H 4.960546 4.321724 2.449364 1.106253 0.000000 11 H 4.340004 3.828974 2.670180 1.115446 1.772015 12 C 3.484505 2.179896 3.479421 1.536898 2.173367 13 H 4.188899 2.327608 4.361778 2.206851 2.678192 14 H 3.971653 2.644203 3.819742 2.172828 2.377476 15 C 5.447803 3.887915 5.654843 3.740679 4.274607 16 C 3.895362 3.469364 4.559791 3.319575 4.260567 17 C 3.436573 2.431094 5.127272 3.601527 4.567985 18 H 6.357587 4.764505 6.682988 4.817210 5.299056 19 H 3.880843 4.113953 4.221623 3.520950 4.478658 20 H 2.947260 2.124403 5.602054 4.237034 5.251430 21 H 5.709745 3.994985 5.361890 3.304404 3.588806 22 O 4.516425 2.720902 5.792630 3.873800 4.610359 23 O 5.101014 4.231411 4.866297 3.376196 4.035817 11 12 13 14 15 11 H 0.000000 12 C 2.185277 0.000000 13 H 2.420869 1.105754 0.000000 14 H 3.066297 1.110635 1.785855 0.000000 15 C 3.034214 3.451546 2.619604 4.374454 0.000000 16 C 2.584350 3.379408 3.221633 4.487681 2.291090 17 C 3.195431 3.054031 2.769350 4.071501 2.302498 18 H 4.048388 4.526505 3.634509 5.412678 1.097202 19 H 2.771673 3.916424 3.998494 5.002837 3.259723 20 H 4.032068 3.476778 3.337619 4.361009 3.279973 21 H 2.742950 3.046622 2.131264 3.809001 1.107090 22 O 3.473058 3.094346 2.331494 3.980753 1.466502 23 O 2.404487 3.607700 3.165014 4.666378 1.455310 16 17 18 19 20 16 C 0.000000 17 C 1.344733 0.000000 18 H 2.994533 3.010372 0.000000 19 H 1.068699 2.242796 3.911491 0.000000 20 H 2.243101 1.074212 3.891190 2.894813 0.000000 21 H 2.998268 3.010107 1.879264 3.881319 3.953770 22 O 2.261537 1.412124 2.090709 3.322463 2.085021 23 O 1.404882 2.265816 2.084677 2.064344 3.327245 21 22 23 21 H 0.000000 22 O 2.102484 0.000000 23 O 2.074471 2.335600 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.602700 0.171623 -0.733896 2 6 0 -1.818579 1.307182 -0.234051 3 6 0 -0.921042 1.120559 0.743883 4 6 0 -2.305555 -1.086922 -0.361481 5 1 0 -3.423195 0.399598 -1.409575 6 1 0 -1.992748 2.273720 -0.698354 7 1 0 -0.340202 1.929508 1.188446 8 1 0 -2.862737 -1.948233 -0.720672 9 6 0 -1.138474 -1.390248 0.535029 10 1 0 -1.337703 -2.275473 1.167865 11 1 0 -0.276887 -1.669905 -0.115878 12 6 0 -0.757021 -0.197008 1.425382 13 1 0 0.299737 -0.237216 1.748395 14 1 0 -1.384417 -0.208548 2.341761 15 6 0 2.512514 -0.588847 0.391084 16 6 0 1.169344 0.090144 -1.336331 17 6 0 1.237067 1.121039 -0.475531 18 1 0 3.603335 -0.582691 0.273083 19 1 0 0.635304 -0.133375 -2.234640 20 1 0 0.944607 2.154593 -0.488365 21 1 0 2.097152 -1.235806 1.187681 22 8 0 2.063539 0.788330 0.620070 23 8 0 1.909514 -1.007242 -0.865603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9797534 0.8296850 0.7792275 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.2002459221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.016163 0.004611 0.002930 Ang= -1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.480268816549E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9987 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 -0.001230612 0.001486446 0.000593597 2 6 0.004822671 0.001080696 -0.004863277 3 6 0.014646035 -0.009022652 0.010528534 4 6 -0.000042719 -0.002817904 -0.001071846 5 1 0.000022843 0.000092720 0.000473955 6 1 0.000154198 0.000384300 -0.000003405 7 1 0.001878526 -0.001929056 0.000090841 8 1 0.000033495 -0.000355627 0.000307272 9 6 -0.000309572 0.000733183 -0.000085934 10 1 0.000826345 -0.000145088 -0.000487544 11 1 -0.000276078 0.000497381 0.000737779 12 6 -0.000512802 0.002950555 0.001524570 13 1 -0.001083968 0.008081190 0.003370709 14 1 -0.000624922 -0.000483991 0.000682129 15 6 0.002979361 -0.001471372 0.002216384 16 6 0.002039096 0.002157586 -0.001065311 17 6 -0.018519719 -0.002111053 -0.008046529 18 1 0.000534187 -0.000255852 0.000433611 19 1 -0.000860685 -0.000666234 -0.001063345 20 1 -0.000732645 0.002495154 0.000846418 21 1 -0.002674739 -0.003545154 -0.001717190 22 8 -0.001030973 0.003157660 -0.002888424 23 8 -0.000037322 -0.000312887 -0.000512995 ------------------------------------------------------------------- Cartesian Forces: Max 0.018519719 RMS 0.003918369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012189838 RMS 0.001730407 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00037 0.00206 0.00256 0.00445 0.00529 Eigenvalues --- 0.00679 0.00856 0.00912 0.01071 0.01210 Eigenvalues --- 0.01573 0.01608 0.01798 0.01959 0.02129 Eigenvalues --- 0.02386 0.02541 0.02654 0.03308 0.03409 Eigenvalues --- 0.03482 0.03732 0.04166 0.04761 0.05599 Eigenvalues --- 0.05770 0.05834 0.06399 0.07328 0.07698 Eigenvalues --- 0.08238 0.08698 0.10028 0.10445 0.10700 Eigenvalues --- 0.10985 0.13468 0.14320 0.14942 0.20522 Eigenvalues --- 0.22678 0.23376 0.23499 0.23957 0.24532 Eigenvalues --- 0.24763 0.25083 0.25303 0.25806 0.26473 Eigenvalues --- 0.27348 0.27416 0.28060 0.31504 0.31841 Eigenvalues --- 0.33014 0.34778 0.38365 0.40044 0.42045 Eigenvalues --- 0.64479 0.65119 0.71347 Eigenvectors required to have negative eigenvalues: R18 D47 D46 D44 D43 1 -0.26425 -0.21768 -0.21685 -0.21352 -0.21269 D48 D41 D40 D45 D42 1 0.19911 -0.19664 -0.19581 -0.18923 -0.18507 RFO step: Lambda0=1.098135661D-03 Lambda=-9.79103756D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.05071239 RMS(Int)= 0.00136781 Iteration 2 RMS(Cart)= 0.00158981 RMS(Int)= 0.00051354 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00051354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77358 -0.00149 0.00000 -0.00237 -0.00209 2.77149 R2 2.54301 -0.00204 0.00000 -0.00389 -0.00389 2.53912 R3 2.05427 -0.00029 0.00000 0.00003 0.00003 2.05430 R4 2.53305 0.00506 0.00000 -0.00403 -0.00372 2.52933 R5 2.05286 -0.00033 0.00000 0.00052 0.00052 2.05338 R6 2.06094 0.00035 0.00000 -0.00302 -0.00296 2.05797 R7 2.82027 0.00841 0.00000 0.00591 0.00652 2.82679 R8 4.68424 0.01219 0.00000 0.15832 0.15765 4.84189 R9 2.05392 -0.00036 0.00000 0.00127 0.00127 2.05519 R10 2.83951 0.00070 0.00000 -0.00135 -0.00163 2.83788 R11 4.59410 0.00532 0.00000 0.14538 0.14486 4.73896 R12 4.01454 0.00239 0.00000 0.02453 0.02491 4.03945 R13 2.09052 -0.00021 0.00000 0.00209 0.00209 2.09261 R14 2.10789 -0.00013 0.00000 -0.00097 -0.00097 2.10692 R15 2.90432 0.00041 0.00000 0.00303 0.00270 2.90701 R16 2.08957 0.00304 0.00000 0.00590 0.00650 2.09607 R17 2.09880 0.00022 0.00000 -0.00182 -0.00182 2.09698 R18 4.02751 0.00007 0.00000 0.15374 0.15465 4.18216 R19 2.07341 -0.00060 0.00000 -0.00004 -0.00004 2.07337 R20 2.09210 -0.00074 0.00000 -0.00342 -0.00338 2.08872 R21 2.77129 -0.00278 0.00000 -0.00388 -0.00458 2.76671 R22 2.75014 0.00086 0.00000 0.00055 0.00074 2.75088 R23 2.54118 0.00192 0.00000 -0.00394 -0.00413 2.53704 R24 2.01955 0.00033 0.00000 0.00040 0.00040 2.01995 R25 2.65484 -0.00035 0.00000 0.00147 0.00146 2.65630 R26 2.02997 -0.00182 0.00000 -0.00637 -0.00604 2.02393 R27 2.66853 -0.00093 0.00000 -0.00529 -0.00579 2.66274 A1 2.10757 0.00101 0.00000 0.00048 0.00017 2.10774 A2 2.04054 -0.00046 0.00000 0.00001 0.00014 2.04068 A3 2.13507 -0.00055 0.00000 -0.00048 -0.00035 2.13472 A4 2.09263 -0.00050 0.00000 0.00438 0.00440 2.09702 A5 2.04560 -0.00001 0.00000 -0.00243 -0.00244 2.04316 A6 2.14486 0.00051 0.00000 -0.00197 -0.00198 2.14288 A7 2.15404 0.00062 0.00000 -0.00423 -0.00436 2.14969 A8 2.12899 -0.00123 0.00000 0.01075 0.00955 2.13854 A9 1.79675 0.00214 0.00000 -0.00867 -0.00860 1.78815 A10 1.99344 0.00081 0.00000 -0.00016 -0.00032 1.99311 A11 1.70028 -0.00089 0.00000 -0.04487 -0.04462 1.65566 A12 2.13705 -0.00109 0.00000 -0.00428 -0.00386 2.13319 A13 2.12400 0.00190 0.00000 0.01108 0.01025 2.13425 A14 2.02125 -0.00081 0.00000 -0.00664 -0.00623 2.01502 A15 1.64982 0.00311 0.00000 0.01339 0.01291 1.66273 A16 1.94224 -0.00030 0.00000 -0.01538 -0.01503 1.92721 A17 1.87799 0.00008 0.00000 0.00255 0.00303 1.88102 A18 1.96242 0.00010 0.00000 0.01928 0.01791 1.98033 A19 1.84658 -0.00010 0.00000 0.00154 0.00135 1.84793 A20 1.91194 0.00004 0.00000 -0.00618 -0.00550 1.90645 A21 1.91877 0.00017 0.00000 -0.00269 -0.00265 1.91613 A22 1.97536 -0.00143 0.00000 0.01114 0.00986 1.98522 A23 1.84474 0.00046 0.00000 -0.00322 -0.00209 1.84265 A24 1.90060 0.00066 0.00000 0.00295 0.00315 1.90375 A25 1.95865 0.00022 0.00000 -0.01162 -0.01182 1.94682 A26 1.90680 0.00021 0.00000 0.00254 0.00283 1.90963 A27 1.87388 -0.00004 0.00000 -0.00226 -0.00244 1.87143 A28 2.41309 0.00281 0.00000 0.02897 0.02867 2.44175 A29 2.04167 -0.00082 0.00000 -0.00417 -0.00391 2.03775 A30 1.89220 -0.00057 0.00000 -0.00006 -0.00003 1.89216 A31 1.89724 -0.00028 0.00000 -0.00158 -0.00182 1.89543 A32 1.89818 0.00115 0.00000 0.00076 0.00008 1.89826 A33 1.87326 0.00063 0.00000 0.00581 0.00623 1.87949 A34 1.85247 -0.00004 0.00000 -0.00044 -0.00023 1.85225 A35 2.37976 0.00033 0.00000 0.00260 0.00285 2.38261 A36 1.93671 -0.00091 0.00000 -0.00230 -0.00279 1.93392 A37 1.96226 0.00060 0.00000 -0.00043 -0.00023 1.96203 A38 1.84513 0.00113 0.00000 -0.03111 -0.03143 1.81371 A39 1.33772 -0.00143 0.00000 -0.04925 -0.04931 1.28841 A40 1.69898 -0.00052 0.00000 0.04537 0.04577 1.74475 A41 2.29216 0.00032 0.00000 -0.04572 -0.04600 2.24616 A42 1.49776 0.00047 0.00000 0.06063 0.06043 1.55819 A43 2.36920 0.00005 0.00000 0.00629 0.00382 2.37302 A44 1.92357 -0.00032 0.00000 0.00325 0.00382 1.92739 A45 1.97719 0.00042 0.00000 -0.00080 -0.00032 1.97687 A46 1.80484 0.00174 0.00000 -0.03137 -0.03100 1.77384 A47 1.85386 0.00109 0.00000 0.00035 0.00007 1.85393 A48 1.85778 0.00019 0.00000 -0.00047 -0.00059 1.85719 D1 -0.16506 -0.00047 0.00000 0.01872 0.01893 -0.14613 D2 2.96199 -0.00059 0.00000 0.01678 0.01698 2.97897 D3 2.97588 -0.00014 0.00000 0.02947 0.02947 3.00534 D4 -0.18025 -0.00026 0.00000 0.02753 0.02752 -0.15273 D5 -3.13317 0.00051 0.00000 0.01793 0.01761 -3.11555 D6 -0.03874 0.00047 0.00000 0.02215 0.02201 -0.01673 D7 0.00911 0.00016 0.00000 0.00659 0.00650 0.01561 D8 3.10354 0.00013 0.00000 0.01081 0.01089 3.11443 D9 -3.09240 -0.00178 0.00000 -0.05418 -0.05431 3.13648 D10 -0.08237 0.00031 0.00000 0.00789 0.00809 -0.07428 D11 1.79285 0.00021 0.00000 -0.05012 -0.05005 1.74281 D12 0.06460 -0.00164 0.00000 -0.05213 -0.05225 0.01235 D13 3.07463 0.00045 0.00000 0.00994 0.01015 3.08477 D14 -1.33334 0.00035 0.00000 -0.04807 -0.04799 -1.38133 D15 -1.29182 -0.00165 0.00000 -0.01430 -0.01488 -1.30671 D16 1.97208 -0.00346 0.00000 -0.07280 -0.07327 1.89881 D17 0.48663 -0.00034 0.00000 -0.07001 -0.07037 0.41627 D18 2.63700 -0.00062 0.00000 -0.07992 -0.08056 2.55644 D19 -1.63767 -0.00012 0.00000 -0.08279 -0.08298 -1.72065 D20 -2.77531 0.00158 0.00000 -0.01361 -0.01348 -2.78879 D21 -0.62494 0.00129 0.00000 -0.02352 -0.02367 -0.64862 D22 1.38357 0.00179 0.00000 -0.02639 -0.02609 1.35748 D23 -1.43924 -0.00189 0.00000 -0.03124 -0.03148 -1.47072 D24 0.71113 -0.00218 0.00000 -0.04115 -0.04167 0.66945 D25 2.71964 -0.00168 0.00000 -0.04402 -0.04409 2.67555 D26 -1.06480 0.00123 0.00000 0.03963 0.03875 -1.02604 D27 1.27851 0.00099 0.00000 0.03999 0.04065 1.31916 D28 -3.04511 0.00147 0.00000 0.02786 0.02724 -3.01787 D29 1.12226 0.00027 0.00000 0.03162 0.03078 1.15304 D30 -2.81762 0.00003 0.00000 0.03199 0.03267 -2.78495 D31 -0.85805 0.00051 0.00000 0.01985 0.01927 -0.83878 D32 2.59235 0.00052 0.00000 -0.08572 -0.08613 2.50621 D33 -1.67538 0.00029 0.00000 -0.09064 -0.09080 -1.76618 D34 0.43999 0.00062 0.00000 -0.08030 -0.08069 0.35930 D35 -0.59346 0.00048 0.00000 -0.08174 -0.08199 -0.67545 D36 1.42201 0.00024 0.00000 -0.08667 -0.08666 1.33534 D37 -2.74581 0.00057 0.00000 -0.07633 -0.07655 -2.82236 D38 2.15838 0.00084 0.00000 0.03063 0.03220 2.19058 D39 -0.63059 0.00026 0.00000 0.10150 0.10158 -0.52901 D40 -2.71673 0.00053 0.00000 0.10616 0.10590 -2.61082 D41 1.49023 0.00030 0.00000 0.11458 0.11443 1.60466 D42 -2.79979 0.00055 0.00000 0.11228 0.11249 -2.68730 D43 1.39726 0.00082 0.00000 0.11695 0.11681 1.51407 D44 -0.67897 0.00059 0.00000 0.12536 0.12534 -0.55363 D45 1.46127 0.00055 0.00000 0.11551 0.11550 1.57677 D46 -0.62486 0.00081 0.00000 0.12018 0.11982 -0.50504 D47 -2.70109 0.00058 0.00000 0.12859 0.12835 -2.57274 D48 -1.86253 0.00333 0.00000 -0.06541 -0.06497 -1.92750 D49 0.29840 0.00200 0.00000 -0.06088 -0.06135 0.23704 D50 2.39388 0.00236 0.00000 -0.06617 -0.06643 2.32745 D51 1.49981 -0.00166 0.00000 0.05041 0.05087 1.55069 D52 2.63716 -0.00043 0.00000 0.03531 0.03506 2.67223 D53 0.48731 -0.00002 0.00000 0.03784 0.03792 0.52523 D54 -1.50977 -0.00087 0.00000 0.03498 0.03493 -1.47484 D55 2.03622 0.00003 0.00000 -0.00457 -0.00442 2.03180 D56 -2.00992 -0.00060 0.00000 -0.00935 -0.00932 -2.01925 D57 0.00068 0.00066 0.00000 -0.00247 -0.00217 -0.00150 D58 -2.01769 0.00022 0.00000 -0.00429 -0.00455 -2.02224 D59 2.04194 0.00100 0.00000 -0.00195 -0.00264 2.03930 D60 0.01446 -0.00060 0.00000 -0.00537 -0.00560 0.00886 D61 1.23711 0.00054 0.00000 -0.05422 -0.05494 1.18217 D62 1.26270 -0.00022 0.00000 -0.08045 -0.07902 1.18368 D63 -0.27867 0.00146 0.00000 0.04729 0.04741 -0.23126 D64 3.05556 0.00034 0.00000 -0.01561 -0.01609 3.03947 D65 -1.79150 0.00026 0.00000 -0.05254 -0.05267 -1.84417 D66 -1.76591 -0.00050 0.00000 -0.07878 -0.07675 -1.84267 D67 2.97590 0.00118 0.00000 0.04897 0.04968 3.02558 D68 0.02695 0.00006 0.00000 -0.01394 -0.01382 0.01313 D69 -0.02566 0.00036 0.00000 0.01196 0.01201 -0.01364 D70 -3.08297 0.00015 0.00000 0.01296 0.01344 -3.06953 D71 1.89955 0.00047 0.00000 -0.00356 -0.00355 1.89601 D72 2.30017 0.00002 0.00000 -0.01297 -0.01216 2.28802 D73 -0.01660 -0.00046 0.00000 0.00990 0.00966 -0.00694 D74 -3.01222 -0.00128 0.00000 -0.03852 -0.03871 -3.05093 Item Value Threshold Converged? Maximum Force 0.012190 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.180817 0.001800 NO RMS Displacement 0.050685 0.001200 NO Predicted change in Energy=-3.123937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367527 0.051219 -0.002270 2 6 0 -1.172940 -1.029894 0.575172 3 6 0 -2.067396 -0.763145 1.534485 4 6 0 -0.626464 1.335588 0.295610 5 1 0 0.430980 -0.238315 -0.680734 6 1 0 -1.016560 -2.029175 0.178071 7 1 0 -2.693913 -1.526342 1.993829 8 1 0 -0.059943 2.156858 -0.137234 9 6 0 -1.751299 1.736754 1.206127 10 1 0 -1.456779 2.607538 1.823575 11 1 0 -2.596712 2.086570 0.568959 12 6 0 -2.228700 0.600825 2.127105 13 1 0 -3.307710 0.696172 2.365752 14 1 0 -1.674451 0.646919 3.087343 15 6 0 -5.493795 1.131004 0.903558 16 6 0 -4.078965 0.270896 -0.680582 17 6 0 -4.272180 -0.695692 0.230901 18 1 0 -6.573004 1.175659 0.710899 19 1 0 -3.465943 0.410341 -1.545064 20 1 0 -4.011460 -1.730401 0.322990 21 1 0 -5.100110 1.803152 1.687728 22 8 0 -5.141746 -0.248391 1.245408 23 8 0 -4.788422 1.433633 -0.333347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466607 0.000000 3 C 2.431945 1.338465 0.000000 4 C 1.343646 2.443829 2.831215 0.000000 5 H 1.087086 2.185511 3.380018 2.132746 0.000000 6 H 2.186734 1.086602 2.132357 3.389339 2.457661 7 H 3.447489 2.138318 1.089032 3.917772 4.310134 8 H 2.132262 3.449881 3.918026 1.087558 2.504646 9 C 2.493206 2.896023 2.541108 1.501743 3.496210 10 H 3.324898 3.856162 3.437721 2.154520 4.234864 11 H 3.072169 3.426298 3.055044 2.126164 4.016684 12 C 2.881019 2.486437 1.495871 2.541931 3.957526 13 H 3.829905 3.277610 2.087820 3.447235 4.912449 14 H 3.407142 3.061735 2.134022 3.060444 4.406232 15 C 5.316491 4.842221 3.965612 4.909416 6.283946 16 C 3.779303 3.422565 3.165781 3.742497 4.538601 17 C 3.982280 3.136160 2.562216 4.173912 4.812483 18 H 6.346725 5.834688 4.973707 5.963169 7.279544 19 H 3.479850 3.439118 3.580031 3.508105 4.043987 20 H 4.069178 2.934535 2.486502 4.567192 4.792604 21 H 5.321908 4.968561 3.975766 4.708516 6.353752 22 O 4.943646 4.100169 3.130521 4.878410 5.896219 23 O 4.643812 4.468343 3.964671 4.210356 5.491653 6 7 8 9 10 6 H 0.000000 7 H 2.522564 0.000000 8 H 4.305508 5.004517 0.000000 9 C 3.972274 3.486659 2.200408 0.000000 10 H 4.939694 4.318385 2.449293 1.107361 0.000000 11 H 4.425950 3.884950 2.634169 1.114934 1.773391 12 C 3.490690 2.181519 3.500282 1.538325 2.171379 13 H 4.178856 2.335518 4.352762 2.202262 2.715368 14 H 4.007263 2.637829 3.909533 2.175458 2.342758 15 C 5.527992 4.011175 5.626933 3.803256 4.395916 16 C 3.925039 3.507265 4.472652 3.335631 4.313531 17 C 3.518527 2.507752 5.100540 3.636303 4.623248 18 H 6.436532 4.898375 6.640937 4.879438 5.428083 19 H 3.862630 4.107375 4.078375 3.502631 4.495791 20 H 3.013253 2.137586 5.562110 4.231952 5.253176 21 H 5.800101 4.119346 5.372047 3.383915 3.733544 22 O 4.618177 2.860975 5.789788 3.929055 4.697828 23 O 5.145827 4.308616 4.787487 3.418476 4.138866 11 12 13 14 15 11 H 0.000000 12 C 2.184191 0.000000 13 H 2.380587 1.109193 0.000000 14 H 3.043915 1.109673 1.786241 0.000000 15 C 3.068901 3.526897 2.665719 4.426132 0.000000 16 C 2.656144 3.378674 3.171095 4.485570 2.291513 17 C 3.265343 3.074468 2.724899 4.087794 2.298180 18 H 4.081765 4.605329 3.691963 5.470181 1.097180 19 H 2.834501 3.879675 3.924439 4.972384 3.259952 20 H 4.078147 3.444950 3.249061 4.330694 3.274449 21 H 2.756623 3.143826 2.213101 3.876975 1.105302 22 O 3.519493 3.159809 2.347564 4.026964 1.464081 23 O 2.458470 3.646858 3.165674 4.692212 1.455702 16 17 18 19 20 16 C 0.000000 17 C 1.342545 0.000000 18 H 2.995839 3.004355 0.000000 19 H 1.068910 2.242182 3.915215 0.000000 20 H 2.239844 1.071016 3.893221 2.893093 0.000000 21 H 2.999907 3.008660 1.875462 3.880898 3.941277 22 O 2.260222 1.409059 2.088569 3.320991 2.079604 23 O 1.405653 2.262501 2.083682 2.065027 3.323486 21 22 23 21 H 0.000000 22 O 2.099097 0.000000 23 O 2.078085 2.333777 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.587804 0.113863 -0.780386 2 6 0 -1.865324 1.289717 -0.284076 3 6 0 -0.993286 1.166980 0.723879 4 6 0 -2.269165 -1.119526 -0.353060 5 1 0 -3.375683 0.291191 -1.508093 6 1 0 -2.062183 2.236485 -0.779638 7 1 0 -0.427341 2.005304 1.127500 8 1 0 -2.773000 -2.009563 -0.722883 9 6 0 -1.158012 -1.366909 0.626415 10 1 0 -1.426272 -2.191778 1.314801 11 1 0 -0.271677 -1.724680 0.052405 12 6 0 -0.778473 -0.123631 1.449006 13 1 0 0.294672 -0.132717 1.729336 14 1 0 -1.364201 -0.111986 2.391428 15 6 0 2.553721 -0.573623 0.384586 16 6 0 1.152506 0.049751 -1.318068 17 6 0 1.258227 1.107162 -0.497621 18 1 0 3.640093 -0.572732 0.230957 19 1 0 0.580318 -0.205816 -2.184010 20 1 0 0.937331 2.128857 -0.513134 21 1 0 2.169381 -1.191270 1.216744 22 8 0 2.113415 0.808692 0.581739 23 8 0 1.912112 -1.031691 -0.839171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608350 0.8166634 0.7686379 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.0108883641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.019701 0.000844 -0.002851 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.510756018154E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9986 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 -0.000932933 0.000001187 0.000234818 2 6 0.005452285 0.000533824 -0.005157583 3 6 0.009380690 -0.004940251 0.009087423 4 6 -0.000164794 -0.001205376 -0.000453941 5 1 0.000172200 0.000026783 0.000394789 6 1 0.000060149 0.000197733 -0.000106707 7 1 0.002137894 -0.002224088 0.001215337 8 1 0.000256658 -0.000181577 0.000459345 9 6 -0.000379818 0.000569088 0.000208320 10 1 0.000242235 0.000099385 -0.000451999 11 1 -0.000217724 0.000095507 0.000355186 12 6 -0.001095313 0.000900205 0.000059624 13 1 -0.000128672 0.007050632 0.003038793 14 1 -0.000367917 -0.000741126 0.000374122 15 6 0.001978332 -0.000760189 0.001730092 16 6 0.002290989 0.004288189 -0.001859860 17 6 -0.013656425 -0.003117244 -0.005443096 18 1 0.000276091 -0.000162111 0.000329662 19 1 -0.001118821 -0.000816115 -0.001270844 20 1 -0.000978456 0.000812907 0.000577376 21 1 -0.002078975 -0.002946742 -0.001638570 22 8 -0.001328234 0.002478449 -0.001361713 23 8 0.000200559 0.000040930 -0.000320574 ------------------------------------------------------------------- Cartesian Forces: Max 0.013656425 RMS 0.002998156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009110620 RMS 0.001374088 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00216 0.00274 0.00455 0.00550 Eigenvalues --- 0.00701 0.00853 0.00911 0.01067 0.01243 Eigenvalues --- 0.01565 0.01600 0.01794 0.01956 0.02130 Eigenvalues --- 0.02378 0.02514 0.02653 0.03308 0.03398 Eigenvalues --- 0.03460 0.03708 0.04115 0.04758 0.05590 Eigenvalues --- 0.05718 0.05789 0.06400 0.07311 0.07700 Eigenvalues --- 0.08236 0.08697 0.09974 0.10443 0.10702 Eigenvalues --- 0.10984 0.13438 0.14323 0.14944 0.20496 Eigenvalues --- 0.22642 0.23331 0.23471 0.23871 0.24501 Eigenvalues --- 0.24764 0.25047 0.25287 0.25765 0.26473 Eigenvalues --- 0.27340 0.27411 0.28064 0.31496 0.31818 Eigenvalues --- 0.32993 0.34784 0.38393 0.40043 0.42052 Eigenvalues --- 0.64507 0.65123 0.71358 Eigenvectors required to have negative eigenvalues: D51 D48 D49 D50 R18 1 0.28210 -0.27036 -0.25659 -0.25183 0.22360 D46 D43 R11 D47 D44 1 0.17547 0.17178 0.17176 0.16792 0.16423 RFO step: Lambda0=1.363219807D-03 Lambda=-6.54386015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.04202442 RMS(Int)= 0.00113169 Iteration 2 RMS(Cart)= 0.00130570 RMS(Int)= 0.00041914 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00041914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77149 -0.00144 0.00000 -0.00321 -0.00312 2.76837 R2 2.53912 -0.00052 0.00000 -0.00091 -0.00093 2.53820 R3 2.05430 -0.00013 0.00000 0.00030 0.00030 2.05460 R4 2.52933 0.00606 0.00000 0.00290 0.00303 2.53236 R5 2.05338 -0.00013 0.00000 0.00030 0.00030 2.05368 R6 2.05797 0.00087 0.00000 -0.00097 -0.00098 2.05699 R7 2.82679 0.00564 0.00000 0.00438 0.00484 2.83162 R8 4.84189 0.00911 0.00000 0.14247 0.14172 4.98360 R9 2.05519 -0.00019 0.00000 0.00100 0.00100 2.05618 R10 2.83788 0.00068 0.00000 -0.00152 -0.00164 2.83625 R11 4.73896 0.00441 0.00000 0.18110 0.18026 4.91922 R12 4.03945 0.00220 0.00000 0.07602 0.07691 4.11636 R13 2.09261 -0.00011 0.00000 0.00165 0.00165 2.09426 R14 2.10692 -0.00001 0.00000 -0.00029 -0.00029 2.10663 R15 2.90701 0.00016 0.00000 0.00144 0.00130 2.90832 R16 2.09607 0.00182 0.00000 0.00342 0.00400 2.10007 R17 2.09698 0.00011 0.00000 -0.00131 -0.00131 2.09567 R18 4.18216 0.00014 0.00000 0.12613 0.12693 4.30908 R19 2.07337 -0.00034 0.00000 0.00040 0.00040 2.07377 R20 2.08872 -0.00099 0.00000 -0.00346 -0.00335 2.08537 R21 2.76671 -0.00168 0.00000 -0.00526 -0.00598 2.76073 R22 2.75088 0.00097 0.00000 0.00239 0.00255 2.75343 R23 2.53704 0.00407 0.00000 0.00222 0.00217 2.53921 R24 2.01995 0.00028 0.00000 0.00012 0.00012 2.02007 R25 2.65630 -0.00022 0.00000 -0.00006 0.00013 2.65643 R26 2.02393 -0.00022 0.00000 -0.00007 0.00037 2.02430 R27 2.66274 0.00011 0.00000 -0.00064 -0.00120 2.66154 A1 2.10774 0.00056 0.00000 0.00017 0.00002 2.10776 A2 2.04068 -0.00026 0.00000 0.00065 0.00073 2.04141 A3 2.13472 -0.00030 0.00000 -0.00086 -0.00078 2.13394 A4 2.09702 -0.00063 0.00000 0.00280 0.00281 2.09983 A5 2.04316 0.00012 0.00000 0.00025 0.00025 2.04340 A6 2.14288 0.00050 0.00000 -0.00302 -0.00303 2.13985 A7 2.14969 0.00040 0.00000 -0.00659 -0.00693 2.14276 A8 2.13854 -0.00093 0.00000 0.00530 0.00474 2.14328 A9 1.78815 0.00181 0.00000 0.01128 0.01178 1.79992 A10 1.99311 0.00060 0.00000 0.00267 0.00332 1.99643 A11 1.65566 -0.00084 0.00000 -0.05843 -0.05867 1.59699 A12 2.13319 -0.00084 0.00000 -0.00262 -0.00244 2.13076 A13 2.13425 0.00158 0.00000 0.00685 0.00649 2.14074 A14 2.01502 -0.00073 0.00000 -0.00411 -0.00394 2.01108 A15 1.66273 0.00224 0.00000 -0.00317 -0.00443 1.65830 A16 1.92721 -0.00038 0.00000 -0.00912 -0.00900 1.91821 A17 1.88102 0.00019 0.00000 0.00237 0.00259 1.88361 A18 1.98033 0.00019 0.00000 0.01145 0.01087 1.99120 A19 1.84793 -0.00007 0.00000 -0.00056 -0.00064 1.84729 A20 1.90645 0.00003 0.00000 -0.00360 -0.00333 1.90312 A21 1.91613 0.00002 0.00000 -0.00124 -0.00121 1.91491 A22 1.98522 -0.00090 0.00000 0.00720 0.00642 1.99163 A23 1.84265 0.00085 0.00000 0.00198 0.00285 1.84550 A24 1.90375 0.00024 0.00000 0.00057 0.00075 1.90450 A25 1.94682 -0.00029 0.00000 -0.01360 -0.01398 1.93285 A26 1.90963 0.00026 0.00000 0.00353 0.00365 1.91328 A27 1.87143 -0.00010 0.00000 0.00002 0.00001 1.87145 A28 2.44175 0.00263 0.00000 0.00641 0.00525 2.44701 A29 2.03775 -0.00049 0.00000 -0.00315 -0.00289 2.03486 A30 1.89216 -0.00048 0.00000 0.00025 0.00016 1.89232 A31 1.89543 -0.00023 0.00000 -0.00104 -0.00110 1.89432 A32 1.89826 0.00059 0.00000 0.00019 -0.00045 1.89780 A33 1.87949 0.00022 0.00000 0.00388 0.00426 1.88375 A34 1.85225 0.00048 0.00000 0.00015 0.00031 1.85255 A35 2.38261 0.00033 0.00000 0.00057 0.00075 2.38336 A36 1.93392 -0.00091 0.00000 -0.00233 -0.00269 1.93123 A37 1.96203 0.00061 0.00000 0.00229 0.00242 1.96445 A38 1.81371 0.00090 0.00000 -0.01410 -0.01401 1.79970 A39 1.28841 -0.00094 0.00000 -0.03364 -0.03404 1.25437 A40 1.74475 -0.00033 0.00000 0.03637 0.03647 1.78123 A41 2.24616 0.00042 0.00000 -0.02866 -0.02889 2.21726 A42 1.55819 0.00042 0.00000 0.05806 0.05740 1.61559 A43 2.37302 0.00024 0.00000 0.00383 0.00299 2.37600 A44 1.92739 -0.00061 0.00000 0.00074 0.00109 1.92848 A45 1.97687 0.00043 0.00000 -0.00202 -0.00177 1.97510 A46 1.77384 0.00130 0.00000 -0.04558 -0.04544 1.72840 A47 1.85393 0.00073 0.00000 0.00102 0.00101 1.85494 A48 1.85719 0.00032 0.00000 0.00044 0.00029 1.85748 D1 -0.14613 -0.00033 0.00000 0.01486 0.01489 -0.13125 D2 2.97897 -0.00039 0.00000 0.01672 0.01670 2.99568 D3 3.00534 -0.00020 0.00000 0.01847 0.01846 3.02381 D4 -0.15273 -0.00026 0.00000 0.02033 0.02028 -0.13246 D5 -3.11555 0.00022 0.00000 0.00784 0.00774 -3.10782 D6 -0.01673 0.00033 0.00000 0.01123 0.01118 -0.00555 D7 0.01561 0.00008 0.00000 0.00404 0.00398 0.01959 D8 3.11443 0.00020 0.00000 0.00742 0.00743 3.12186 D9 3.13648 -0.00108 0.00000 -0.01731 -0.01757 3.11891 D10 -0.07428 0.00024 0.00000 0.00849 0.00859 -0.06569 D11 1.74281 0.00012 0.00000 -0.05433 -0.05437 1.68844 D12 0.01235 -0.00101 0.00000 -0.01931 -0.01953 -0.00718 D13 3.08477 0.00032 0.00000 0.00649 0.00664 3.09141 D14 -1.38133 0.00019 0.00000 -0.05633 -0.05632 -1.43765 D15 -1.30671 -0.00145 0.00000 -0.06394 -0.06403 -1.37074 D16 1.89881 -0.00262 0.00000 -0.08792 -0.08827 1.81054 D17 0.41627 -0.00015 0.00000 -0.05313 -0.05327 0.36300 D18 2.55644 -0.00047 0.00000 -0.06437 -0.06486 2.49158 D19 -1.72065 -0.00004 0.00000 -0.06307 -0.06303 -1.78368 D20 -2.78879 0.00106 0.00000 -0.02981 -0.02950 -2.81830 D21 -0.64862 0.00074 0.00000 -0.04105 -0.04110 -0.68971 D22 1.35748 0.00117 0.00000 -0.03975 -0.03927 1.31821 D23 -1.47072 -0.00149 0.00000 -0.02766 -0.02837 -1.49909 D24 0.66945 -0.00181 0.00000 -0.03890 -0.03996 0.62949 D25 2.67555 -0.00138 0.00000 -0.03760 -0.03813 2.63742 D26 -1.02604 0.00076 0.00000 0.05054 0.05035 -0.97569 D27 1.31916 0.00081 0.00000 0.05473 0.05509 1.37424 D28 -3.01787 0.00126 0.00000 0.04129 0.04085 -2.97702 D29 1.15304 -0.00004 0.00000 0.03986 0.03954 1.19258 D30 -2.78495 0.00001 0.00000 0.04404 0.04428 -2.74067 D31 -0.83878 0.00047 0.00000 0.03060 0.03004 -0.80875 D32 2.50621 0.00037 0.00000 -0.05741 -0.05758 2.44863 D33 -1.76618 0.00018 0.00000 -0.06158 -0.06164 -1.82782 D34 0.35930 0.00047 0.00000 -0.05408 -0.05421 0.30510 D35 -0.67545 0.00047 0.00000 -0.05423 -0.05434 -0.72979 D36 1.33534 0.00029 0.00000 -0.05840 -0.05840 1.27694 D37 -2.82236 0.00057 0.00000 -0.05089 -0.05096 -2.87332 D38 2.19058 0.00081 0.00000 0.05843 0.05955 2.25013 D39 -0.52901 0.00000 0.00000 0.07206 0.07210 -0.45691 D40 -2.61082 -0.00027 0.00000 0.07433 0.07411 -2.53672 D41 1.60466 -0.00012 0.00000 0.08041 0.08033 1.68498 D42 -2.68730 0.00032 0.00000 0.07853 0.07865 -2.60865 D43 1.51407 0.00006 0.00000 0.08080 0.08066 1.59473 D44 -0.55363 0.00020 0.00000 0.08688 0.08688 -0.46675 D45 1.57677 0.00039 0.00000 0.08194 0.08197 1.65874 D46 -0.50504 0.00012 0.00000 0.08421 0.08398 -0.42106 D47 -2.57274 0.00027 0.00000 0.09029 0.09020 -2.48254 D48 -1.92750 0.00232 0.00000 -0.10218 -0.10159 -2.02909 D49 0.23704 0.00159 0.00000 -0.10019 -0.10022 0.13683 D50 2.32745 0.00167 0.00000 -0.10380 -0.10383 2.22362 D51 1.55069 -0.00130 0.00000 0.10059 0.10138 1.65207 D52 2.67223 -0.00024 0.00000 0.01072 0.01077 2.68300 D53 0.52523 0.00027 0.00000 0.01254 0.01304 0.53828 D54 -1.47484 -0.00071 0.00000 0.01025 0.01069 -1.46415 D55 2.03180 0.00017 0.00000 -0.00692 -0.00670 2.02510 D56 -2.01925 -0.00038 0.00000 -0.01058 -0.01055 -2.02979 D57 -0.00150 0.00042 0.00000 -0.00591 -0.00566 -0.00715 D58 -2.02224 0.00007 0.00000 0.00377 0.00361 -2.01863 D59 2.03930 0.00069 0.00000 0.00578 0.00510 2.04440 D60 0.00886 -0.00035 0.00000 0.00363 0.00341 0.01228 D61 1.18217 0.00066 0.00000 -0.03228 -0.03289 1.14928 D62 1.18368 0.00020 0.00000 -0.06301 -0.06182 1.12186 D63 -0.23126 0.00110 0.00000 0.03008 0.03020 -0.20106 D64 3.03947 0.00048 0.00000 0.00255 0.00216 3.04163 D65 -1.84417 0.00029 0.00000 -0.03893 -0.03908 -1.88326 D66 -1.84267 -0.00017 0.00000 -0.06966 -0.06801 -1.91068 D67 3.02558 0.00072 0.00000 0.02342 0.02401 3.04959 D68 0.01313 0.00010 0.00000 -0.00410 -0.00403 0.00910 D69 -0.01364 0.00017 0.00000 0.00016 0.00026 -0.01338 D70 -3.06953 -0.00012 0.00000 -0.00475 -0.00432 -3.07385 D71 1.89601 0.00032 0.00000 0.00733 0.00759 1.90360 D72 2.28802 0.00014 0.00000 0.00283 0.00333 2.29134 D73 -0.00694 -0.00033 0.00000 0.00624 0.00604 -0.00090 D74 -3.05093 -0.00080 0.00000 -0.01499 -0.01541 -3.06634 Item Value Threshold Converged? Maximum Force 0.009111 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.159401 0.001800 NO RMS Displacement 0.041886 0.001200 NO Predicted change in Energy=-1.869741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364754 0.059135 -0.023416 2 6 0 -1.121911 -1.040279 0.579994 3 6 0 -2.010849 -0.795551 1.552455 4 6 0 -0.651561 1.336635 0.276255 5 1 0 0.420486 -0.210120 -0.725560 6 1 0 -0.936690 -2.039041 0.193707 7 1 0 -2.609561 -1.578645 2.014159 8 1 0 -0.123896 2.170346 -0.182467 9 6 0 -1.749741 1.718962 1.225179 10 1 0 -1.422700 2.567526 1.858556 11 1 0 -2.606150 2.101344 0.622612 12 6 0 -2.224918 0.569679 2.131777 13 1 0 -3.316400 0.647012 2.325929 14 1 0 -1.711581 0.632571 3.112780 15 6 0 -5.514375 1.168992 0.875501 16 6 0 -4.081359 0.269279 -0.671882 17 6 0 -4.302980 -0.679538 0.253398 18 1 0 -6.589568 1.218677 0.661594 19 1 0 -3.454708 0.385084 -1.530136 20 1 0 -4.043095 -1.711079 0.379423 21 1 0 -5.134104 1.849937 1.656194 22 8 0 -5.180530 -0.203880 1.247037 23 8 0 -4.784091 1.444729 -0.354807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464957 0.000000 3 C 2.433822 1.340068 0.000000 4 C 1.343156 2.441967 2.832414 0.000000 5 H 1.087247 2.184634 3.382821 2.131987 0.000000 6 H 2.185542 1.086762 2.132202 3.388702 2.455999 7 H 3.445750 2.135362 1.088514 3.918282 4.308145 8 H 2.130850 3.447534 3.920088 1.088085 2.501583 9 C 2.496439 2.902386 2.549130 1.500877 3.498090 10 H 3.309546 3.839459 3.427813 2.147888 4.217856 11 H 3.100295 3.474849 3.100160 2.127243 4.039921 12 C 2.892356 2.493315 1.498430 2.550811 3.971225 13 H 3.818015 3.272769 2.093732 3.431925 4.900059 14 H 3.460997 3.092110 2.136284 3.108894 4.470872 15 C 5.344009 4.925641 4.073376 4.902465 6.299835 16 C 3.778600 3.469937 3.220024 3.715068 4.527617 17 C 4.016452 3.218074 2.637210 4.171132 4.846632 18 H 6.368837 5.916486 5.080887 5.951666 7.287422 19 H 3.453153 3.453440 3.602916 3.467872 4.002342 20 H 4.101966 3.003917 2.518773 4.560889 4.837088 21 H 5.364212 5.060558 4.094398 4.718147 6.385144 22 O 4.987477 4.197248 3.238863 4.881308 5.938229 23 O 4.643299 4.523348 4.043189 4.181833 5.473902 6 7 8 9 10 6 H 0.000000 7 H 2.514858 0.000000 8 H 4.303612 5.005860 0.000000 9 C 3.980902 3.497999 2.197405 0.000000 10 H 4.922234 4.315505 2.451615 1.108233 0.000000 11 H 4.484847 3.934303 2.610460 1.114782 1.773537 12 C 3.495865 2.185654 3.511717 1.539014 2.170160 13 H 4.174240 2.355923 4.336436 2.194344 2.737318 14 H 4.032240 2.627321 3.967890 2.178242 2.323915 15 C 5.631298 4.157403 5.583840 3.820630 4.434422 16 C 3.995814 3.577126 4.417589 3.337194 4.330533 17 C 3.630940 2.603141 5.077062 3.635409 4.627739 18 H 6.541153 5.049248 6.589615 4.898147 5.472535 19 H 3.897234 4.139147 4.012192 3.503985 4.513906 20 H 3.129186 2.178284 5.544484 4.211883 5.230751 21 H 5.906040 4.272778 5.346543 3.414212 3.785552 22 O 4.742099 3.014687 5.766280 3.932952 4.709133 23 O 5.219197 4.413771 4.719495 3.432031 4.178348 11 12 13 14 15 11 H 0.000000 12 C 2.183784 0.000000 13 H 2.349643 1.111309 0.000000 14 H 3.026298 1.108980 1.787397 0.000000 15 C 3.064475 3.571825 2.684641 4.444593 0.000000 16 C 2.684850 3.375962 3.116843 4.480122 2.292904 17 C 3.278546 3.067115 2.651125 4.075911 2.295986 18 H 4.080226 4.651108 3.716240 5.490591 1.097390 19 H 2.880960 3.867308 3.867425 4.965523 3.262488 20 H 4.081485 3.402700 3.142859 4.289510 3.271935 21 H 2.742636 3.213815 2.280267 3.913730 1.103528 22 O 3.511609 3.180692 2.315816 4.026693 1.460914 23 O 2.475867 3.673987 3.158609 4.703624 1.457053 16 17 18 19 20 16 C 0.000000 17 C 1.343694 0.000000 18 H 2.995100 2.999721 0.000000 19 H 1.068973 2.243653 3.914831 0.000000 20 H 2.242437 1.071214 3.891993 2.895948 0.000000 21 H 3.004445 3.009460 1.872457 3.888299 3.937166 22 O 2.261484 1.408426 2.086097 3.322354 2.078018 23 O 1.405720 2.261391 2.084207 2.066762 3.323746 21 22 23 21 H 0.000000 22 O 2.094691 0.000000 23 O 2.081064 2.332591 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.591115 0.019285 -0.804019 2 6 0 -1.938742 1.251020 -0.353089 3 6 0 -1.073079 1.222581 0.669458 4 6 0 -2.225391 -1.173621 -0.306739 5 1 0 -3.365704 0.120071 -1.560299 6 1 0 -2.179876 2.164026 -0.890980 7 1 0 -0.550442 2.109227 1.023819 8 1 0 -2.673706 -2.104279 -0.648529 9 6 0 -1.140407 -1.325175 0.719162 10 1 0 -1.430209 -2.092628 1.464288 11 1 0 -0.235998 -1.726127 0.205332 12 6 0 -0.784448 -0.020795 1.454315 13 1 0 0.301383 0.015548 1.688104 14 1 0 -1.329752 0.023769 2.418937 15 6 0 2.585894 -0.546279 0.394791 16 6 0 1.153410 0.000656 -1.309986 17 6 0 1.270294 1.090733 -0.533079 18 1 0 3.669392 -0.544630 0.220740 19 1 0 0.570549 -0.289247 -2.157884 20 1 0 0.932456 2.106541 -0.571777 21 1 0 2.225295 -1.130644 1.258654 22 8 0 2.140329 0.836897 0.545007 23 8 0 1.925685 -1.057154 -0.799418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516103 0.8053380 0.7583552 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.0498348874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.027459 0.000308 -0.006525 Ang= 3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.530237926807E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9986 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 -0.000801964 0.000168710 0.000058571 2 6 0.003179591 0.000649316 -0.002777991 3 6 0.008113471 -0.003159034 0.006161501 4 6 -0.000024713 -0.000852563 -0.000534773 5 1 0.000160420 0.000014149 0.000359173 6 1 -0.000012985 0.000177849 -0.000153413 7 1 0.001985116 -0.001705843 0.001386166 8 1 0.000386925 -0.000155381 0.000532384 9 6 0.000061635 0.000678902 0.000528856 10 1 -0.000007633 0.000218469 -0.000437191 11 1 -0.000063404 -0.000156020 0.000149305 12 6 -0.001382308 -0.000725983 -0.001274832 13 1 0.000377344 0.005812143 0.003359826 14 1 -0.000224296 -0.000753648 0.000175062 15 6 0.001332105 0.000077247 0.000744917 16 6 0.001732638 0.002938647 -0.000075536 17 6 -0.010597449 -0.002603559 -0.005312072 18 1 0.000188604 -0.000046494 0.000185481 19 1 -0.001167396 -0.000737853 -0.001106358 20 1 -0.000883185 0.001178595 0.000452679 21 1 -0.001568536 -0.002241534 -0.001425915 22 8 -0.000889080 0.001060650 -0.000968991 23 8 0.000105100 0.000163236 -0.000026849 ------------------------------------------------------------------- Cartesian Forces: Max 0.010597449 RMS 0.002326209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007167861 RMS 0.000988696 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00215 0.00275 0.00456 0.00531 Eigenvalues --- 0.00701 0.00827 0.00902 0.01055 0.01226 Eigenvalues --- 0.01537 0.01571 0.01789 0.01949 0.02126 Eigenvalues --- 0.02366 0.02484 0.02648 0.03306 0.03381 Eigenvalues --- 0.03431 0.03675 0.04045 0.04750 0.05565 Eigenvalues --- 0.05662 0.05780 0.06396 0.07289 0.07699 Eigenvalues --- 0.08233 0.08690 0.09901 0.10442 0.10702 Eigenvalues --- 0.10982 0.13393 0.14313 0.14915 0.20447 Eigenvalues --- 0.22610 0.23252 0.23431 0.23769 0.24460 Eigenvalues --- 0.24760 0.25004 0.25272 0.25726 0.26472 Eigenvalues --- 0.27330 0.27401 0.28065 0.31474 0.31783 Eigenvalues --- 0.32938 0.34758 0.38395 0.40024 0.42049 Eigenvalues --- 0.64497 0.65114 0.71351 Eigenvectors required to have negative eigenvalues: R18 R11 D51 D48 D50 1 -0.29846 -0.23270 -0.22584 0.22130 0.20111 D49 D47 D46 D44 D43 1 0.19909 -0.16906 -0.16848 -0.16632 -0.16574 RFO step: Lambda0=1.113101513D-03 Lambda=-5.11461277D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.217 Iteration 1 RMS(Cart)= 0.04503697 RMS(Int)= 0.00131700 Iteration 2 RMS(Cart)= 0.00166874 RMS(Int)= 0.00039822 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00039822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76837 -0.00093 0.00000 -0.00113 -0.00094 2.76743 R2 2.53820 -0.00062 0.00000 0.00089 0.00098 2.53918 R3 2.05460 -0.00012 0.00000 0.00033 0.00033 2.05493 R4 2.53236 0.00335 0.00000 0.00092 0.00104 2.53340 R5 2.05368 -0.00011 0.00000 0.00045 0.00045 2.05413 R6 2.05699 0.00070 0.00000 -0.00056 -0.00055 2.05644 R7 2.83162 0.00352 0.00000 -0.00437 -0.00458 2.82704 R8 4.98360 0.00717 0.00000 0.09455 0.09413 5.07773 R9 2.05618 -0.00016 0.00000 0.00088 0.00088 2.05707 R10 2.83625 0.00043 0.00000 -0.00071 -0.00081 2.83544 R11 4.91922 0.00344 0.00000 0.16647 0.16563 5.08486 R12 4.11636 0.00193 0.00000 0.09800 0.09884 4.21520 R13 2.09426 -0.00008 0.00000 0.00163 0.00163 2.09589 R14 2.10663 -0.00009 0.00000 -0.00069 -0.00069 2.10594 R15 2.90832 0.00034 0.00000 -0.00002 -0.00022 2.90810 R16 2.10007 0.00126 0.00000 -0.00119 -0.00109 2.09898 R17 2.09567 0.00001 0.00000 0.00044 0.00044 2.09611 R18 4.30908 0.00038 0.00000 0.16738 0.16765 4.47673 R19 2.07377 -0.00022 0.00000 0.00022 0.00022 2.07399 R20 2.08537 -0.00060 0.00000 -0.00070 -0.00031 2.08506 R21 2.76073 -0.00069 0.00000 0.00227 0.00193 2.76266 R22 2.75343 0.00029 0.00000 -0.00020 0.00005 2.75348 R23 2.53921 0.00222 0.00000 0.00093 0.00089 2.54010 R24 2.02007 0.00012 0.00000 0.00038 0.00038 2.02045 R25 2.65643 -0.00009 0.00000 -0.00245 -0.00213 2.65430 R26 2.02430 -0.00064 0.00000 0.00034 0.00081 2.02511 R27 2.66154 -0.00004 0.00000 0.00431 0.00417 2.66571 A1 2.10776 0.00044 0.00000 0.00128 0.00101 2.10877 A2 2.04141 -0.00022 0.00000 -0.00014 -0.00001 2.04140 A3 2.13394 -0.00022 0.00000 -0.00122 -0.00110 2.13284 A4 2.09983 -0.00021 0.00000 0.00086 0.00066 2.10049 A5 2.04340 -0.00006 0.00000 0.00028 0.00038 2.04378 A6 2.13985 0.00027 0.00000 -0.00118 -0.00108 2.13877 A7 2.14276 0.00034 0.00000 -0.00620 -0.00654 2.13622 A8 2.14328 -0.00070 0.00000 0.00458 0.00423 2.14750 A9 1.79992 0.00134 0.00000 0.01253 0.01369 1.81361 A10 1.99643 0.00038 0.00000 0.00158 0.00229 1.99872 A11 1.59699 -0.00043 0.00000 -0.05118 -0.05228 1.54472 A12 2.13076 -0.00049 0.00000 -0.00192 -0.00165 2.12911 A13 2.14074 0.00088 0.00000 0.00550 0.00495 2.14569 A14 2.01108 -0.00038 0.00000 -0.00348 -0.00320 2.00788 A15 1.65830 0.00166 0.00000 -0.02196 -0.02282 1.63548 A16 1.91821 -0.00031 0.00000 -0.00660 -0.00625 1.91196 A17 1.88361 0.00014 0.00000 0.00107 0.00123 1.88484 A18 1.99120 0.00012 0.00000 0.00806 0.00719 1.99839 A19 1.84729 -0.00006 0.00000 -0.00051 -0.00061 1.84668 A20 1.90312 0.00014 0.00000 -0.00357 -0.00338 1.89974 A21 1.91491 -0.00003 0.00000 0.00101 0.00128 1.91620 A22 1.99163 -0.00056 0.00000 0.01052 0.00983 2.00146 A23 1.84550 0.00083 0.00000 -0.00718 -0.00733 1.83817 A24 1.90450 0.00009 0.00000 0.00028 0.00077 1.90527 A25 1.93285 -0.00028 0.00000 0.00393 0.00405 1.93690 A26 1.91328 0.00010 0.00000 -0.00285 -0.00292 1.91036 A27 1.87145 -0.00014 0.00000 -0.00575 -0.00543 1.86602 A28 2.44701 0.00231 0.00000 -0.02604 -0.02735 2.41966 A29 2.03486 -0.00027 0.00000 -0.00090 -0.00070 2.03416 A30 1.89232 -0.00029 0.00000 0.00208 0.00202 1.89434 A31 1.89432 -0.00017 0.00000 -0.00176 -0.00176 1.89256 A32 1.89780 0.00033 0.00000 0.00032 0.00007 1.89787 A33 1.88375 0.00014 0.00000 0.00048 0.00068 1.88443 A34 1.85255 0.00032 0.00000 -0.00020 -0.00029 1.85226 A35 2.38336 0.00009 0.00000 -0.00155 -0.00140 2.38196 A36 1.93123 -0.00030 0.00000 0.00129 0.00100 1.93223 A37 1.96445 0.00023 0.00000 -0.00010 0.00001 1.96446 A38 1.79970 0.00068 0.00000 -0.01673 -0.01653 1.78317 A39 1.25437 -0.00073 0.00000 -0.01850 -0.01885 1.23552 A40 1.78123 -0.00030 0.00000 0.04561 0.04561 1.82683 A41 2.21726 0.00034 0.00000 -0.02879 -0.02892 2.18834 A42 1.61559 0.00018 0.00000 0.06054 0.06005 1.67564 A43 2.37600 0.00031 0.00000 0.00244 0.00213 2.37813 A44 1.92848 -0.00049 0.00000 -0.00139 -0.00120 1.92728 A45 1.97510 0.00023 0.00000 -0.00101 -0.00086 1.97424 A46 1.72840 0.00111 0.00000 -0.04714 -0.04771 1.68070 A47 1.85494 0.00041 0.00000 -0.00086 -0.00072 1.85422 A48 1.85748 0.00006 0.00000 0.00114 0.00120 1.85868 D1 -0.13125 -0.00018 0.00000 0.02680 0.02659 -0.10465 D2 2.99568 -0.00018 0.00000 0.02364 0.02339 3.01906 D3 3.02381 -0.00024 0.00000 0.03319 0.03313 3.05693 D4 -0.13246 -0.00024 0.00000 0.03003 0.02992 -0.10254 D5 -3.10782 -0.00006 0.00000 0.00994 0.01005 -3.09777 D6 -0.00555 0.00013 0.00000 0.01336 0.01337 0.00782 D7 0.01959 0.00001 0.00000 0.00321 0.00317 0.02276 D8 3.12186 0.00019 0.00000 0.00663 0.00650 3.12836 D9 3.11891 -0.00069 0.00000 -0.00742 -0.00762 3.11128 D10 -0.06569 0.00020 0.00000 -0.00852 -0.00829 -0.07398 D11 1.68844 0.00035 0.00000 -0.06170 -0.06218 1.62625 D12 -0.00718 -0.00069 0.00000 -0.00409 -0.00425 -0.01143 D13 3.09141 0.00019 0.00000 -0.00518 -0.00492 3.08649 D14 -1.43765 0.00035 0.00000 -0.05837 -0.05881 -1.49646 D15 -1.37074 -0.00108 0.00000 -0.07038 -0.07059 -1.44133 D16 1.81054 -0.00187 0.00000 -0.06945 -0.07004 1.74049 D17 0.36300 -0.00018 0.00000 -0.04387 -0.04401 0.31899 D18 2.49158 -0.00029 0.00000 -0.03756 -0.03809 2.45349 D19 -1.78368 0.00002 0.00000 -0.04778 -0.04776 -1.83144 D20 -2.81830 0.00064 0.00000 -0.04507 -0.04484 -2.86313 D21 -0.68971 0.00053 0.00000 -0.03876 -0.03892 -0.72863 D22 1.31821 0.00084 0.00000 -0.04898 -0.04858 1.26963 D23 -1.49909 -0.00136 0.00000 -0.02520 -0.02607 -1.52516 D24 0.62949 -0.00146 0.00000 -0.01889 -0.02015 0.60934 D25 2.63742 -0.00115 0.00000 -0.02911 -0.02982 2.60760 D26 -0.97569 0.00043 0.00000 0.04304 0.04299 -0.93270 D27 1.37424 0.00059 0.00000 0.04939 0.04980 1.42404 D28 -2.97702 0.00083 0.00000 0.03410 0.03403 -2.94299 D29 1.19258 -0.00018 0.00000 0.03486 0.03445 1.22703 D30 -2.74067 -0.00001 0.00000 0.04120 0.04126 -2.69941 D31 -0.80875 0.00023 0.00000 0.02592 0.02549 -0.78326 D32 2.44863 0.00028 0.00000 -0.06926 -0.06924 2.37940 D33 -1.82782 0.00012 0.00000 -0.07274 -0.07256 -1.90038 D34 0.30510 0.00026 0.00000 -0.06532 -0.06518 0.23992 D35 -0.72979 0.00046 0.00000 -0.06604 -0.06611 -0.79589 D36 1.27694 0.00029 0.00000 -0.06952 -0.06943 1.20751 D37 -2.87332 0.00043 0.00000 -0.06210 -0.06205 -2.93537 D38 2.25013 0.00057 0.00000 0.05583 0.05614 2.30627 D39 -0.45691 0.00003 0.00000 0.07658 0.07646 -0.38045 D40 -2.53672 -0.00046 0.00000 0.07582 0.07622 -2.46049 D41 1.68498 -0.00018 0.00000 0.08227 0.08226 1.76724 D42 -2.60865 0.00025 0.00000 0.08221 0.08211 -2.52654 D43 1.59473 -0.00024 0.00000 0.08145 0.08187 1.67660 D44 -0.46675 0.00004 0.00000 0.08790 0.08791 -0.37885 D45 1.65874 0.00027 0.00000 0.08427 0.08403 1.74278 D46 -0.42106 -0.00022 0.00000 0.08350 0.08380 -0.33727 D47 -2.48254 0.00006 0.00000 0.08995 0.08983 -2.39272 D48 -2.02909 0.00184 0.00000 -0.09612 -0.09509 -2.12418 D49 0.13683 0.00153 0.00000 -0.08555 -0.08540 0.05142 D50 2.22362 0.00140 0.00000 -0.09027 -0.08996 2.13366 D51 1.65207 -0.00099 0.00000 0.09376 0.09357 1.74564 D52 2.68300 -0.00007 0.00000 0.01100 0.01108 2.69408 D53 0.53828 0.00024 0.00000 0.00861 0.00885 0.54713 D54 -1.46415 -0.00037 0.00000 0.00843 0.00881 -1.45534 D55 2.02510 0.00015 0.00000 -0.00248 -0.00232 2.02278 D56 -2.02979 -0.00016 0.00000 -0.00196 -0.00178 -2.03157 D57 -0.00715 0.00033 0.00000 -0.00135 -0.00111 -0.00827 D58 -2.01863 -0.00001 0.00000 -0.00074 -0.00084 -2.01946 D59 2.04440 0.00035 0.00000 0.00123 0.00075 2.04515 D60 0.01228 -0.00027 0.00000 0.00072 0.00050 0.01278 D61 1.14928 0.00061 0.00000 -0.04892 -0.04934 1.09994 D62 1.12186 0.00038 0.00000 -0.07120 -0.07023 1.05163 D63 -0.20106 0.00096 0.00000 -0.00527 -0.00520 -0.20627 D64 3.04163 0.00040 0.00000 -0.00578 -0.00612 3.03552 D65 -1.88326 0.00030 0.00000 -0.04428 -0.04434 -1.92760 D66 -1.91068 0.00008 0.00000 -0.06656 -0.06523 -1.97590 D67 3.04959 0.00066 0.00000 -0.00063 -0.00020 3.04938 D68 0.00910 0.00010 0.00000 -0.00114 -0.00112 0.00798 D69 -0.01338 0.00011 0.00000 0.00022 0.00035 -0.01304 D70 -3.07385 -0.00011 0.00000 0.00379 0.00418 -3.06966 D71 1.90360 0.00018 0.00000 0.00367 0.00399 1.90758 D72 2.29134 0.00002 0.00000 0.00084 0.00140 2.29275 D73 -0.00090 -0.00027 0.00000 0.00156 0.00139 0.00050 D74 -3.06634 -0.00070 0.00000 0.00095 0.00051 -3.06583 Item Value Threshold Converged? Maximum Force 0.007168 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.159304 0.001800 NO RMS Displacement 0.044759 0.001200 NO Predicted change in Energy=-6.735437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374351 0.066383 -0.048742 2 6 0 -1.077591 -1.050311 0.586157 3 6 0 -1.963892 -0.823356 1.566065 4 6 0 -0.688335 1.337841 0.251708 5 1 0 0.390645 -0.184384 -0.779758 6 1 0 -0.858840 -2.048365 0.215202 7 1 0 -2.525261 -1.625153 2.041687 8 1 0 -0.206057 2.182046 -0.237857 9 6 0 -1.752029 1.702624 1.245106 10 1 0 -1.386374 2.522875 1.895935 11 1 0 -2.617690 2.123615 0.683569 12 6 0 -2.223607 0.536852 2.132121 13 1 0 -3.321125 0.581412 2.297038 14 1 0 -1.744022 0.613906 3.129323 15 6 0 -5.533301 1.207166 0.841846 16 6 0 -4.068381 0.270388 -0.653012 17 6 0 -4.318943 -0.661773 0.282439 18 1 0 -6.602037 1.261597 0.598200 19 1 0 -3.416676 0.368204 -1.494942 20 1 0 -4.069981 -1.693021 0.433968 21 1 0 -5.168828 1.900048 1.619335 22 8 0 -5.218160 -0.161587 1.247377 23 8 0 -4.770202 1.454768 -0.374482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464462 0.000000 3 C 2.434312 1.340618 0.000000 4 C 1.343674 2.442672 2.832905 0.000000 5 H 1.087422 2.184323 3.384526 2.131968 0.000000 6 H 2.185533 1.087001 2.132280 3.390692 2.454706 7 H 3.443486 2.131844 1.088223 3.918884 4.305679 8 H 2.130755 3.447710 3.921296 1.088553 2.499940 9 C 2.499864 2.909936 2.555088 1.500450 3.500275 10 H 3.292463 3.818183 3.411686 2.143606 4.200759 11 H 3.130663 3.529192 3.144978 2.127524 4.064267 12 C 2.897801 2.494483 1.496007 2.556287 3.979138 13 H 3.801501 3.259306 2.085611 3.418646 4.881634 14 H 3.503695 3.111501 2.134910 3.149480 4.524929 15 C 5.358106 5.001493 4.169916 4.882524 6.297551 16 C 3.748682 3.496372 3.247992 3.658235 4.483948 17 C 4.024885 3.278654 2.687019 4.144963 4.851431 18 H 6.374256 5.988703 5.176503 5.924334 7.272360 19 H 3.382060 3.437220 3.591680 3.381542 3.913123 20 H 4.121430 3.064414 2.544321 4.544763 4.862745 21 H 5.397390 5.148815 4.206113 4.718188 6.403768 22 O 5.019400 4.286182 3.336130 4.874316 5.963932 23 O 4.621388 4.564387 4.102554 4.131274 5.430047 6 7 8 9 10 6 H 0.000000 7 H 2.508408 0.000000 8 H 4.304389 5.006974 0.000000 9 C 3.991041 3.508066 2.195234 0.000000 10 H 4.898917 4.304003 2.462190 1.109096 0.000000 11 H 4.551740 3.988269 2.582327 1.114418 1.773522 12 C 3.495785 2.184820 3.520507 1.538898 2.168186 13 H 4.160842 2.359562 4.323352 2.196757 2.770095 14 H 4.045162 2.608960 4.020236 2.176153 2.300722 15 C 5.730772 4.302320 5.522289 3.834856 4.476516 16 C 4.053586 3.638090 4.329473 3.319585 4.331743 17 C 3.728199 2.690790 5.027310 3.620242 4.620099 18 H 6.639792 5.199719 6.515732 4.912797 5.520695 19 H 3.912407 4.156421 3.895941 3.472692 4.501420 20 H 3.238140 2.230588 5.513383 4.190614 5.207002 21 H 6.011452 4.426497 5.306390 3.442898 3.843356 22 O 4.860966 3.166174 5.728849 3.935652 4.723298 23 O 5.283788 4.512598 4.623745 3.434220 4.212593 11 12 13 14 15 11 H 0.000000 12 C 2.184359 0.000000 13 H 2.340190 1.110733 0.000000 14 H 3.004035 1.109212 1.783538 0.000000 15 C 3.060345 3.614997 2.720823 4.465775 0.000000 16 C 2.706548 3.351293 3.059072 4.452720 2.293065 17 C 3.288397 3.041128 2.569000 4.045037 2.297942 18 H 4.077423 4.695617 3.756739 5.516013 1.097507 19 H 2.909597 3.821969 3.799171 4.923614 3.262597 20 H 4.091229 3.356360 3.033950 4.242279 3.273951 21 H 2.726526 3.285663 2.368985 3.957717 1.103365 22 O 3.507487 3.199678 2.291850 4.026506 1.461935 23 O 2.490007 3.689279 3.162213 4.705472 1.457079 16 17 18 19 20 16 C 0.000000 17 C 1.344163 0.000000 18 H 2.994568 3.001928 0.000000 19 H 1.069175 2.243663 3.914833 0.000000 20 H 2.244215 1.071641 3.894618 2.897611 0.000000 21 H 3.005052 3.012063 1.872010 3.887841 3.939886 22 O 2.262758 1.410632 2.088540 3.323604 2.079721 23 O 1.404596 2.261620 2.083037 2.065935 3.324526 21 22 23 21 H 0.000000 22 O 2.095501 0.000000 23 O 2.081462 2.333173 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.582160 -0.083006 -0.819102 2 6 0 -2.006159 1.203903 -0.423204 3 6 0 -1.143014 1.273562 0.600215 4 6 0 -2.169313 -1.226999 -0.247877 5 1 0 -3.336588 -0.065557 -1.602059 6 1 0 -2.297262 2.076060 -1.003008 7 1 0 -0.674056 2.207087 0.904908 8 1 0 -2.555251 -2.197227 -0.555542 9 6 0 -1.117974 -1.271784 0.821717 10 1 0 -1.435379 -1.967368 1.625154 11 1 0 -0.196831 -1.717654 0.380557 12 6 0 -0.786921 0.094041 1.448722 13 1 0 0.302799 0.189458 1.641424 14 1 0 -1.297165 0.183729 2.429516 15 6 0 2.617805 -0.516310 0.398235 16 6 0 1.136577 -0.058692 -1.291350 17 6 0 1.266359 1.069099 -0.571615 18 1 0 3.696025 -0.519310 0.193406 19 1 0 0.530116 -0.393028 -2.105941 20 1 0 0.921441 2.080776 -0.648784 21 1 0 2.285280 -1.061171 1.298218 22 8 0 2.167090 0.870988 0.495774 23 8 0 1.928618 -1.085823 -0.752311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9471317 0.7998843 0.7521511 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.5162052793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 0.031128 -0.000812 -0.006685 Ang= 3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.536602983039E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9986 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 -0.001166930 0.000911908 0.000095781 2 6 0.002330154 0.001030563 -0.002500057 3 6 0.008944472 -0.004504828 0.004489511 4 6 0.000213492 -0.001660118 -0.000701089 5 1 0.000171595 0.000043749 0.000439594 6 1 -0.000113630 0.000272443 -0.000214226 7 1 0.001457008 -0.001504088 0.001308623 8 1 0.000538978 -0.000221661 0.000655473 9 6 0.000109477 0.000764156 0.000393280 10 1 -0.000095760 0.000317264 -0.000573028 11 1 -0.000115496 -0.000342779 0.000099311 12 6 -0.001263414 -0.000431754 -0.000381606 13 1 -0.000676007 0.006639703 0.003527427 14 1 -0.000034984 -0.000880969 0.000174487 15 6 0.001558502 -0.000594425 0.000961450 16 6 0.002051726 0.001918230 0.000655806 17 6 -0.010600373 -0.002119885 -0.004701233 18 1 0.000240021 -0.000238378 0.000321388 19 1 -0.001183364 -0.000802593 -0.001207792 20 1 -0.000660101 0.001772064 0.000596602 21 1 -0.001490350 -0.002333198 -0.001432591 22 8 -0.000144247 0.001394354 -0.002105466 23 8 -0.000070770 0.000570242 0.000098353 ------------------------------------------------------------------- Cartesian Forces: Max 0.010600373 RMS 0.002353114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006581874 RMS 0.000991925 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00218 0.00286 0.00458 0.00562 Eigenvalues --- 0.00700 0.00824 0.00899 0.01048 0.01212 Eigenvalues --- 0.01523 0.01555 0.01787 0.01945 0.02120 Eigenvalues --- 0.02353 0.02467 0.02646 0.03305 0.03359 Eigenvalues --- 0.03418 0.03655 0.04023 0.04745 0.05541 Eigenvalues --- 0.05636 0.05772 0.06394 0.07275 0.07699 Eigenvalues --- 0.08231 0.08684 0.09840 0.10440 0.10703 Eigenvalues --- 0.10981 0.13343 0.14300 0.14859 0.20406 Eigenvalues --- 0.22598 0.23153 0.23396 0.23695 0.24431 Eigenvalues --- 0.24758 0.24971 0.25263 0.25700 0.26470 Eigenvalues --- 0.27321 0.27390 0.28064 0.31449 0.31754 Eigenvalues --- 0.32887 0.34732 0.38391 0.39999 0.42045 Eigenvalues --- 0.64476 0.65107 0.71340 Eigenvectors required to have negative eigenvalues: R18 R11 D47 D44 D45 1 0.31251 0.29125 0.20468 0.19778 0.19707 D42 D41 R12 D46 D39 1 0.19017 0.18639 0.18262 0.17913 0.17878 RFO step: Lambda0=2.667951556D-03 Lambda=-5.09739906D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.06566158 RMS(Int)= 0.00209636 Iteration 2 RMS(Cart)= 0.00283692 RMS(Int)= 0.00057435 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00057434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76743 -0.00100 0.00000 0.00096 0.00136 2.76880 R2 2.53918 -0.00152 0.00000 -0.00156 -0.00143 2.53775 R3 2.05493 -0.00018 0.00000 -0.00063 -0.00063 2.05430 R4 2.53340 0.00248 0.00000 -0.00191 -0.00160 2.53180 R5 2.05413 -0.00020 0.00000 -0.00050 -0.00050 2.05363 R6 2.05644 0.00067 0.00000 -0.00068 -0.00024 2.05620 R7 2.82704 0.00444 0.00000 0.00746 0.00704 2.83409 R8 5.07773 0.00658 0.00000 0.03592 0.03572 5.11345 R9 2.05707 -0.00023 0.00000 -0.00156 -0.00156 2.05551 R10 2.83544 0.00042 0.00000 0.00178 0.00152 2.83696 R11 5.08486 0.00312 0.00000 -0.10292 -0.10402 4.98083 R12 4.21520 0.00167 0.00000 -0.09122 -0.09037 4.12484 R13 2.09589 -0.00013 0.00000 -0.00264 -0.00264 2.09325 R14 2.10594 -0.00009 0.00000 0.00077 0.00077 2.10671 R15 2.90810 0.00048 0.00000 0.00208 0.00163 2.90973 R16 2.09898 0.00168 0.00000 0.00320 0.00275 2.10173 R17 2.09611 0.00008 0.00000 -0.00009 -0.00009 2.09602 R18 4.47673 -0.00026 0.00000 -0.20783 -0.20766 4.26907 R19 2.07399 -0.00032 0.00000 -0.00055 -0.00055 2.07344 R20 2.08506 -0.00054 0.00000 -0.00239 -0.00181 2.08324 R21 2.76266 -0.00138 0.00000 -0.00273 -0.00315 2.75951 R22 2.75348 0.00023 0.00000 -0.00079 -0.00038 2.75310 R23 2.54010 0.00130 0.00000 -0.00143 -0.00162 2.53848 R24 2.02045 0.00016 0.00000 -0.00076 -0.00076 2.01969 R25 2.65430 0.00037 0.00000 0.00148 0.00182 2.65612 R26 2.02511 -0.00120 0.00000 -0.00284 -0.00255 2.02256 R27 2.66571 -0.00098 0.00000 -0.00782 -0.00740 2.65830 A1 2.10877 0.00056 0.00000 -0.00170 -0.00248 2.10628 A2 2.04140 -0.00027 0.00000 -0.00002 0.00034 2.04174 A3 2.13284 -0.00029 0.00000 0.00192 0.00228 2.13513 A4 2.10049 -0.00008 0.00000 0.00004 -0.00047 2.10002 A5 2.04378 -0.00014 0.00000 -0.00094 -0.00071 2.04307 A6 2.13877 0.00022 0.00000 0.00107 0.00130 2.14007 A7 2.13622 0.00054 0.00000 0.00638 0.00597 2.14219 A8 2.14750 -0.00068 0.00000 -0.00507 -0.00617 2.14134 A9 1.81361 0.00102 0.00000 -0.00547 -0.00408 1.80953 A10 1.99872 0.00017 0.00000 -0.00008 0.00092 1.99964 A11 1.54472 -0.00027 0.00000 0.04219 0.04094 1.58566 A12 2.12911 -0.00059 0.00000 0.00248 0.00319 2.13230 A13 2.14569 0.00097 0.00000 -0.00759 -0.00902 2.13667 A14 2.00788 -0.00037 0.00000 0.00497 0.00569 2.01356 A15 1.63548 0.00135 0.00000 0.05597 0.05601 1.69149 A16 1.91196 -0.00034 0.00000 0.00901 0.00977 1.92174 A17 1.88484 0.00011 0.00000 -0.00333 -0.00279 1.88206 A18 1.99839 0.00016 0.00000 -0.00914 -0.01127 1.98712 A19 1.84668 -0.00005 0.00000 0.00097 0.00070 1.84738 A20 1.89974 0.00018 0.00000 0.00459 0.00522 1.90496 A21 1.91620 -0.00008 0.00000 -0.00138 -0.00085 1.91534 A22 2.00146 -0.00099 0.00000 -0.01473 -0.01617 1.98530 A23 1.83817 0.00101 0.00000 0.02067 0.02082 1.85899 A24 1.90527 0.00021 0.00000 -0.00282 -0.00221 1.90305 A25 1.93690 -0.00036 0.00000 -0.00956 -0.00923 1.92768 A26 1.91036 0.00025 0.00000 0.00237 0.00238 1.91274 A27 1.86602 -0.00006 0.00000 0.00585 0.00614 1.87216 A28 2.41966 0.00292 0.00000 0.00891 0.00723 2.42689 A29 2.03416 -0.00042 0.00000 0.00132 0.00100 2.03516 A30 1.89434 -0.00045 0.00000 -0.00236 -0.00197 1.89237 A31 1.89256 -0.00002 0.00000 0.00192 0.00155 1.89411 A32 1.89787 0.00074 0.00000 -0.00263 -0.00293 1.89494 A33 1.88443 0.00012 0.00000 0.00029 0.00135 1.88577 A34 1.85226 0.00006 0.00000 0.00158 0.00107 1.85333 A35 2.38196 0.00010 0.00000 0.00307 0.00311 2.38507 A36 1.93223 -0.00033 0.00000 -0.00088 -0.00132 1.93091 A37 1.96446 0.00027 0.00000 0.00032 0.00035 1.96481 A38 1.78317 0.00066 0.00000 0.02121 0.02093 1.80410 A39 1.23552 -0.00083 0.00000 -0.00737 -0.00757 1.22795 A40 1.82683 -0.00018 0.00000 -0.06686 -0.06619 1.76064 A41 2.18834 0.00039 0.00000 0.02520 0.02404 2.21238 A42 1.67564 0.00014 0.00000 -0.06863 -0.06819 1.60745 A43 2.37813 0.00032 0.00000 -0.00079 -0.00055 2.37758 A44 1.92728 -0.00043 0.00000 0.00228 0.00235 1.92963 A45 1.97424 0.00015 0.00000 0.00227 0.00097 1.97521 A46 1.68070 0.00097 0.00000 0.07792 0.07835 1.75904 A47 1.85422 0.00089 0.00000 -0.00007 0.00024 1.85446 A48 1.85868 -0.00018 0.00000 -0.00267 -0.00228 1.85641 D1 -0.10465 -0.00023 0.00000 -0.05493 -0.05510 -0.15976 D2 3.01906 -0.00023 0.00000 -0.04458 -0.04489 2.97418 D3 3.05693 -0.00031 0.00000 -0.06590 -0.06593 2.99101 D4 -0.10254 -0.00031 0.00000 -0.05555 -0.05571 -0.15825 D5 -3.09777 -0.00007 0.00000 -0.01462 -0.01456 -3.11233 D6 0.00782 0.00009 0.00000 -0.01927 -0.01925 -0.01143 D7 0.02276 0.00001 0.00000 -0.00309 -0.00317 0.01960 D8 3.12836 0.00017 0.00000 -0.00774 -0.00786 3.12050 D9 3.11128 -0.00070 0.00000 -0.00381 -0.00397 3.10731 D10 -0.07398 0.00025 0.00000 0.03248 0.03265 -0.04133 D11 1.62625 0.00039 0.00000 0.07928 0.07847 1.70472 D12 -0.01143 -0.00070 0.00000 -0.01471 -0.01476 -0.02619 D13 3.08649 0.00025 0.00000 0.02157 0.02187 3.10836 D14 -1.49646 0.00039 0.00000 0.06838 0.06769 -1.42877 D15 -1.44133 -0.00076 0.00000 0.06760 0.06754 -1.37379 D16 1.74049 -0.00161 0.00000 0.03431 0.03383 1.77432 D17 0.31899 -0.00023 0.00000 0.05498 0.05465 0.37363 D18 2.45349 -0.00056 0.00000 0.04868 0.04780 2.50129 D19 -1.83144 -0.00002 0.00000 0.06461 0.06460 -1.76683 D20 -2.86313 0.00066 0.00000 0.08881 0.08866 -2.77447 D21 -0.72863 0.00033 0.00000 0.08252 0.08182 -0.64682 D22 1.26963 0.00087 0.00000 0.09844 0.09862 1.36825 D23 -1.52516 -0.00117 0.00000 0.03416 0.03320 -1.49196 D24 0.60934 -0.00150 0.00000 0.02786 0.02636 0.63569 D25 2.60760 -0.00096 0.00000 0.04379 0.04315 2.65076 D26 -0.93270 0.00049 0.00000 -0.03296 -0.03306 -0.96576 D27 1.42404 0.00069 0.00000 -0.03935 -0.03910 1.38495 D28 -2.94299 0.00077 0.00000 -0.01958 -0.01957 -2.96256 D29 1.22703 -0.00015 0.00000 -0.02713 -0.02817 1.19886 D30 -2.69941 0.00004 0.00000 -0.03351 -0.03421 -2.73362 D31 -0.78326 0.00013 0.00000 -0.01375 -0.01468 -0.79794 D32 2.37940 0.00045 0.00000 0.11172 0.11156 2.49096 D33 -1.90038 0.00027 0.00000 0.11577 0.11599 -1.78440 D34 0.23992 0.00036 0.00000 0.10530 0.10533 0.34525 D35 -0.79589 0.00059 0.00000 0.10734 0.10714 -0.68875 D36 1.20751 0.00042 0.00000 0.11139 0.11157 1.31908 D37 -2.93537 0.00050 0.00000 0.10092 0.10091 -2.83446 D38 2.30627 0.00034 0.00000 -0.04344 -0.04408 2.26219 D39 -0.38045 0.00001 0.00000 -0.11746 -0.11748 -0.49793 D40 -2.46049 -0.00035 0.00000 -0.12705 -0.12658 -2.58708 D41 1.76724 -0.00022 0.00000 -0.12995 -0.13004 1.63720 D42 -2.52654 0.00020 0.00000 -0.12631 -0.12625 -2.65278 D43 1.67660 -0.00016 0.00000 -0.13589 -0.13534 1.54126 D44 -0.37885 -0.00003 0.00000 -0.13879 -0.13880 -0.51765 D45 1.74278 0.00021 0.00000 -0.12928 -0.12955 1.61323 D46 -0.33727 -0.00016 0.00000 -0.13886 -0.13865 -0.47592 D47 -2.39272 -0.00003 0.00000 -0.14176 -0.14211 -2.53482 D48 -2.12418 0.00227 0.00000 0.09550 0.09682 -2.02736 D49 0.05142 0.00151 0.00000 0.08526 0.08499 0.13642 D50 2.13366 0.00158 0.00000 0.08630 0.08638 2.22005 D51 1.74564 -0.00144 0.00000 -0.07864 -0.07897 1.66668 D52 2.69408 -0.00016 0.00000 -0.03590 -0.03665 2.65743 D53 0.54713 0.00013 0.00000 -0.03156 -0.03237 0.51476 D54 -1.45534 -0.00038 0.00000 -0.03221 -0.03283 -1.48817 D55 2.02278 0.00007 0.00000 0.01774 0.01739 2.04017 D56 -2.03157 -0.00025 0.00000 0.01597 0.01531 -2.01626 D57 -0.00827 0.00028 0.00000 0.01584 0.01600 0.00774 D58 -2.01946 0.00022 0.00000 -0.01667 -0.01665 -2.03611 D59 2.04515 0.00067 0.00000 -0.01977 -0.01982 2.02533 D60 0.01278 -0.00028 0.00000 -0.01766 -0.01762 -0.00485 D61 1.09994 0.00052 0.00000 0.09272 0.09217 1.19210 D62 1.05163 0.00040 0.00000 0.10549 0.10600 1.15763 D63 -0.20627 0.00107 0.00000 0.08163 0.08173 -0.12454 D64 3.03552 0.00047 0.00000 0.02820 0.02819 3.06370 D65 -1.92760 0.00005 0.00000 0.06140 0.06114 -1.86645 D66 -1.97590 -0.00007 0.00000 0.07416 0.07498 -1.90092 D67 3.04938 0.00060 0.00000 0.05030 0.05071 3.10009 D68 0.00798 0.00001 0.00000 -0.00313 -0.00283 0.00515 D69 -0.01304 0.00018 0.00000 0.01326 0.01305 0.00001 D70 -3.06966 -0.00017 0.00000 -0.01029 -0.01023 -3.07989 D71 1.90758 0.00030 0.00000 -0.01562 -0.01540 1.89218 D72 2.29275 0.00015 0.00000 -0.01824 -0.01800 2.27475 D73 0.00050 -0.00019 0.00000 -0.00828 -0.00856 -0.00806 D74 -3.06583 -0.00065 0.00000 -0.04823 -0.04872 -3.11455 Item Value Threshold Converged? Maximum Force 0.006582 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.232698 0.001800 NO RMS Displacement 0.066158 0.001200 NO Predicted change in Energy=-6.651521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324847 0.064585 0.004546 2 6 0 -1.094848 -1.038393 0.585322 3 6 0 -1.988941 -0.802275 1.554771 4 6 0 -0.626588 1.339890 0.297764 5 1 0 0.483917 -0.200848 -0.671627 6 1 0 -0.909211 -2.033228 0.189294 7 1 0 -2.603846 -1.586363 1.991865 8 1 0 -0.088595 2.177736 -0.140110 9 6 0 -1.759796 1.709497 1.210449 10 1 0 -1.479942 2.583916 1.830188 11 1 0 -2.612845 2.046132 0.576560 12 6 0 -2.216801 0.563283 2.131427 13 1 0 -3.306930 0.641536 2.337476 14 1 0 -1.691505 0.636915 3.105536 15 6 0 -5.511029 1.183046 0.888463 16 6 0 -4.135112 0.262539 -0.696305 17 6 0 -4.347804 -0.682472 0.234386 18 1 0 -6.591550 1.256501 0.712505 19 1 0 -3.539814 0.365043 -1.578000 20 1 0 -4.066084 -1.705313 0.375637 21 1 0 -5.089456 1.851261 1.657269 22 8 0 -5.194574 -0.196645 1.247201 23 8 0 -4.818837 1.445434 -0.366336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465184 0.000000 3 C 2.433897 1.339771 0.000000 4 C 1.342917 2.440940 2.832833 0.000000 5 H 1.087090 2.184926 3.381359 2.132327 0.000000 6 H 2.185506 1.086736 2.132040 3.386676 2.457561 7 H 3.445128 2.134411 1.088096 3.916948 4.306753 8 H 2.131231 3.447069 3.919745 1.087730 2.503586 9 C 2.493795 2.895487 2.545597 1.501254 3.496552 10 H 3.318770 3.849560 3.435290 2.150380 4.227379 11 H 3.080367 3.437832 3.075642 2.126434 4.024528 12 C 2.889950 2.492907 1.499733 2.548375 3.966722 13 H 3.829916 3.284131 2.105780 3.439819 4.912722 14 H 3.436779 3.084499 2.136494 3.084121 4.438610 15 C 5.378546 4.952711 4.097630 4.922529 6.347317 16 C 3.879239 3.546575 3.287433 3.802446 4.642280 17 C 4.098183 3.291133 2.705920 4.235730 4.939468 18 H 6.418212 5.957890 5.111945 5.979945 7.355401 19 H 3.595934 3.553513 3.685389 3.599403 4.163191 20 H 4.155370 3.052375 2.553499 4.594503 4.905373 21 H 5.350252 5.045400 4.082272 4.693287 6.379451 22 O 5.032562 4.237261 3.276808 4.912114 5.993929 23 O 4.715956 4.576368 4.092817 4.245835 5.560813 6 7 8 9 10 6 H 0.000000 7 H 2.514108 0.000000 8 H 4.302806 5.004023 0.000000 9 C 3.971681 3.490806 2.199129 0.000000 10 H 4.933182 4.322097 2.445998 1.107701 0.000000 11 H 4.437739 3.898485 2.627313 1.114823 1.773207 12 C 3.496219 2.188666 3.506508 1.539760 2.171788 13 H 4.185464 2.361633 4.342352 2.191884 2.714417 14 H 4.030647 2.648697 3.934167 2.178635 2.337110 15 C 5.657738 4.163993 5.608045 3.801655 4.370234 16 C 4.057249 3.604090 4.511278 3.372169 4.338419 17 C 3.694658 2.635742 5.144112 3.656775 4.630389 18 H 6.586733 5.061662 6.622994 4.878422 5.398128 19 H 3.974306 4.174680 4.155032 3.570920 4.558751 20 H 3.179324 2.182769 5.582515 4.204379 5.215489 21 H 5.892254 4.255287 5.324074 3.362496 3.687177 22 O 4.780852 3.032773 5.799426 3.928413 4.676525 23 O 5.262603 4.433857 4.791934 3.451624 4.155607 11 12 13 14 15 11 H 0.000000 12 C 2.184789 0.000000 13 H 2.357004 1.112188 0.000000 14 H 3.038170 1.109164 1.788724 0.000000 15 C 3.040012 3.575054 2.692755 4.449993 0.000000 16 C 2.668086 3.430223 3.167547 4.534905 2.291718 17 C 3.251529 3.113173 2.694329 4.127979 2.293702 18 H 4.058583 4.651057 3.715837 5.488254 1.097216 19 H 2.885734 3.943287 3.932129 5.042387 3.261635 20 H 4.028102 3.413089 3.151640 4.310105 3.270089 21 H 2.709152 3.183687 2.259096 3.888211 1.102405 22 O 3.484987 3.197887 2.335476 4.052126 1.460269 23 O 2.473113 3.713166 3.200424 4.742130 1.456880 16 17 18 19 20 16 C 0.000000 17 C 1.343305 0.000000 18 H 3.001132 3.003767 0.000000 19 H 1.068772 2.243853 3.918444 0.000000 20 H 2.241933 1.070290 3.906892 2.894828 0.000000 21 H 2.995683 2.999074 1.871525 3.882937 3.916515 22 O 2.260647 1.406714 2.085444 3.321970 2.075860 23 O 1.405561 2.260691 2.083772 2.066706 3.323307 21 22 23 21 H 0.000000 22 O 2.091201 0.000000 23 O 2.081563 2.332618 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.629229 0.013337 -0.795053 2 6 0 -1.969288 1.245342 -0.355275 3 6 0 -1.106156 1.221738 0.669144 4 6 0 -2.249283 -1.179022 -0.307869 5 1 0 -3.423045 0.114605 -1.530827 6 1 0 -2.208381 2.155422 -0.898953 7 1 0 -0.570864 2.106340 1.008104 8 1 0 -2.703999 -2.110711 -0.637026 9 6 0 -1.135581 -1.323616 0.688385 10 1 0 -1.379358 -2.119514 1.419221 11 1 0 -0.231883 -1.679347 0.141013 12 6 0 -0.806349 -0.024867 1.447148 13 1 0 0.275887 0.013329 1.700654 14 1 0 -1.369365 0.000685 2.402451 15 6 0 2.578210 -0.554886 0.424971 16 6 0 1.213654 0.017777 -1.324891 17 6 0 1.313689 1.100176 -0.535668 18 1 0 3.668189 -0.567447 0.299783 19 1 0 0.668810 -0.256573 -2.202473 20 1 0 0.951989 2.107298 -0.555673 21 1 0 2.171330 -1.137160 1.268002 22 8 0 2.145857 0.832710 0.566512 23 8 0 1.965729 -1.048060 -0.801465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511853 0.7896098 0.7448445 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.0376464383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 -0.033688 0.003937 0.005491 Ang= -3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.545072909996E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9985 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 -0.000547858 0.000004006 0.000026502 2 6 0.003540514 0.000464039 -0.002225206 3 6 0.004115658 -0.001838478 0.004088560 4 6 -0.000126750 -0.000573055 -0.000356912 5 1 0.000106106 0.000016748 0.000237561 6 1 0.000041395 0.000116620 -0.000106145 7 1 0.002331365 -0.001656901 0.001941490 8 1 0.000315200 -0.000100258 0.000461721 9 6 0.000083258 0.000463149 0.000523291 10 1 0.000058120 0.000145669 -0.000328502 11 1 -0.000115289 -0.000082708 0.000212133 12 6 -0.000889838 -0.000669453 -0.001385272 13 1 0.001127403 0.004508732 0.002778494 14 1 -0.000381490 -0.000702262 0.000211973 15 6 0.000580982 0.000122455 0.000525740 16 6 0.001400939 0.002512242 -0.000823343 17 6 -0.007139785 -0.002175452 -0.003484059 18 1 0.000102136 -0.000058529 0.000114390 19 1 -0.000980760 -0.000632036 -0.000920747 20 1 -0.001356855 0.000488950 -0.000060170 21 1 -0.001464983 -0.001528208 -0.001072712 22 8 -0.000995470 0.000831264 -0.000359973 23 8 0.000196000 0.000343467 0.000001186 ------------------------------------------------------------------- Cartesian Forces: Max 0.007139785 RMS 0.001664118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005359479 RMS 0.000797921 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00062 0.00204 0.00231 0.00406 0.00578 Eigenvalues --- 0.00685 0.00827 0.00902 0.01049 0.01371 Eigenvalues --- 0.01568 0.01603 0.01789 0.01945 0.02125 Eigenvalues --- 0.02375 0.02462 0.02649 0.03292 0.03362 Eigenvalues --- 0.03372 0.03632 0.03896 0.04741 0.05503 Eigenvalues --- 0.05627 0.05774 0.06389 0.07259 0.07700 Eigenvalues --- 0.08225 0.08687 0.09851 0.10438 0.10701 Eigenvalues --- 0.10981 0.13376 0.14303 0.14927 0.20450 Eigenvalues --- 0.22542 0.23201 0.23421 0.23708 0.24431 Eigenvalues --- 0.24757 0.24979 0.25265 0.25707 0.26471 Eigenvalues --- 0.27326 0.27400 0.28062 0.31476 0.31746 Eigenvalues --- 0.32919 0.34753 0.38379 0.40009 0.42035 Eigenvalues --- 0.64384 0.65089 0.71310 Eigenvectors required to have negative eigenvalues: A28 D47 D45 D44 D42 1 0.27676 0.22062 0.21307 0.21206 0.20451 D41 D46 D39 D43 D51 1 0.19901 0.19439 0.19146 0.18583 -0.17885 RFO step: Lambda0=2.509568818D-04 Lambda=-3.52873063D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.06051498 RMS(Int)= 0.00142311 Iteration 2 RMS(Cart)= 0.00191438 RMS(Int)= 0.00026085 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00026085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76880 -0.00074 0.00000 0.00070 0.00083 2.76962 R2 2.53775 -0.00035 0.00000 0.00224 0.00236 2.54011 R3 2.05430 -0.00007 0.00000 -0.00022 -0.00022 2.05408 R4 2.53180 0.00340 0.00000 0.00347 0.00349 2.53529 R5 2.05363 -0.00006 0.00000 -0.00014 -0.00014 2.05350 R6 2.05620 0.00078 0.00000 -0.00067 -0.00061 2.05559 R7 2.83409 0.00256 0.00000 -0.00238 -0.00223 2.83185 R8 5.11345 0.00536 0.00000 0.20315 0.20233 5.31577 R9 2.05551 -0.00011 0.00000 -0.00099 -0.00099 2.05452 R10 2.83696 0.00030 0.00000 0.00146 0.00147 2.83843 R11 4.98083 0.00274 0.00000 0.16165 0.16145 5.14228 R12 4.12484 0.00184 0.00000 0.09813 0.09877 4.22361 R13 2.09325 -0.00005 0.00000 -0.00129 -0.00129 2.09196 R14 2.10671 -0.00006 0.00000 0.00014 0.00014 2.10685 R15 2.90973 0.00007 0.00000 -0.00117 -0.00133 2.90839 R16 2.10173 0.00059 0.00000 -0.00509 -0.00468 2.09705 R17 2.09602 -0.00004 0.00000 0.00184 0.00184 2.09785 R18 4.26907 0.00070 0.00000 0.03538 0.03581 4.30488 R19 2.07344 -0.00012 0.00000 -0.00014 -0.00014 2.07330 R20 2.08324 -0.00028 0.00000 -0.00211 -0.00204 2.08121 R21 2.75951 -0.00033 0.00000 0.00363 0.00335 2.76286 R22 2.75310 0.00053 0.00000 0.00034 0.00025 2.75336 R23 2.53848 0.00236 0.00000 0.00244 0.00250 2.54098 R24 2.01969 0.00015 0.00000 -0.00047 -0.00047 2.01921 R25 2.65612 0.00021 0.00000 -0.00330 -0.00335 2.65278 R26 2.02256 -0.00018 0.00000 0.00114 0.00142 2.02398 R27 2.65830 0.00044 0.00000 0.00364 0.00344 2.66174 A1 2.10628 0.00030 0.00000 -0.00138 -0.00168 2.10460 A2 2.04174 -0.00014 0.00000 0.00052 0.00066 2.04240 A3 2.13513 -0.00016 0.00000 0.00092 0.00106 2.13619 A4 2.10002 -0.00024 0.00000 -0.00159 -0.00199 2.09803 A5 2.04307 -0.00002 0.00000 0.00119 0.00137 2.04444 A6 2.14007 0.00026 0.00000 0.00046 0.00064 2.14071 A7 2.14219 0.00036 0.00000 -0.00296 -0.00302 2.13917 A8 2.14134 -0.00071 0.00000 -0.00638 -0.00642 2.13491 A9 1.80953 0.00122 0.00000 0.03043 0.03059 1.84012 A10 1.99964 0.00036 0.00000 0.00938 0.00946 2.00910 A11 1.58566 -0.00023 0.00000 -0.02338 -0.02338 1.56228 A12 2.13230 -0.00041 0.00000 0.00252 0.00273 2.13503 A13 2.13667 0.00077 0.00000 -0.00660 -0.00701 2.12966 A14 2.01356 -0.00035 0.00000 0.00411 0.00431 2.01788 A15 1.69149 0.00121 0.00000 0.02804 0.02736 1.71885 A16 1.92174 -0.00032 0.00000 0.00713 0.00736 1.92910 A17 1.88206 0.00023 0.00000 -0.00027 -0.00004 1.88202 A18 1.98712 0.00009 0.00000 -0.01077 -0.01153 1.97559 A19 1.84738 -0.00005 0.00000 -0.00016 -0.00026 1.84712 A20 1.90496 0.00013 0.00000 0.00358 0.00388 1.90884 A21 1.91534 -0.00010 0.00000 0.00117 0.00129 1.91663 A22 1.98530 -0.00025 0.00000 -0.00537 -0.00622 1.97908 A23 1.85899 0.00065 0.00000 0.01492 0.01520 1.87419 A24 1.90305 -0.00002 0.00000 -0.00427 -0.00402 1.89903 A25 1.92768 -0.00024 0.00000 0.00402 0.00440 1.93207 A26 1.91274 0.00006 0.00000 -0.00153 -0.00142 1.91132 A27 1.87216 -0.00019 0.00000 -0.00775 -0.00795 1.86421 A28 2.42689 0.00193 0.00000 -0.06833 -0.06737 2.35952 A29 2.03516 -0.00014 0.00000 0.00087 0.00107 2.03623 A30 1.89237 -0.00023 0.00000 0.00182 0.00190 1.89427 A31 1.89411 -0.00011 0.00000 -0.00097 -0.00105 1.89306 A32 1.89494 0.00019 0.00000 -0.00210 -0.00256 1.89238 A33 1.88577 0.00006 0.00000 -0.00027 -0.00011 1.88566 A34 1.85333 0.00028 0.00000 0.00064 0.00075 1.85408 A35 2.38507 0.00008 0.00000 -0.00069 -0.00101 2.38406 A36 1.93091 -0.00038 0.00000 0.00147 0.00132 1.93222 A37 1.96481 0.00031 0.00000 0.00197 0.00165 1.96646 A38 1.80410 0.00059 0.00000 0.01092 0.01077 1.81487 A39 1.22795 -0.00036 0.00000 -0.02439 -0.02451 1.20344 A40 1.76064 -0.00025 0.00000 -0.02530 -0.02525 1.73539 A41 2.21238 0.00036 0.00000 -0.00602 -0.00597 2.20641 A42 1.60745 0.00012 0.00000 -0.00065 -0.00109 1.60636 A43 2.37758 0.00024 0.00000 0.00302 0.00264 2.38023 A44 1.92963 -0.00041 0.00000 -0.00081 -0.00069 1.92894 A45 1.97521 0.00017 0.00000 -0.00064 -0.00119 1.97402 A46 1.75904 0.00087 0.00000 0.03019 0.02993 1.78898 A47 1.85446 0.00033 0.00000 -0.00199 -0.00209 1.85237 A48 1.85641 0.00018 0.00000 0.00057 0.00051 1.85692 D1 -0.15976 -0.00002 0.00000 -0.03333 -0.03332 -0.19308 D2 2.97418 -0.00003 0.00000 -0.02540 -0.02544 2.94874 D3 2.99101 -0.00010 0.00000 -0.04158 -0.04158 2.94942 D4 -0.15825 -0.00011 0.00000 -0.03365 -0.03370 -0.19195 D5 -3.11233 -0.00009 0.00000 -0.01229 -0.01235 -3.12468 D6 -0.01143 0.00014 0.00000 -0.01106 -0.01109 -0.02251 D7 0.01960 0.00000 0.00000 -0.00359 -0.00364 0.01596 D8 3.12050 0.00023 0.00000 -0.00236 -0.00237 3.11813 D9 3.10731 -0.00028 0.00000 0.01307 0.01285 3.12015 D10 -0.04133 -0.00004 0.00000 0.01955 0.01960 -0.02173 D11 1.70472 0.00027 0.00000 0.00936 0.00928 1.71400 D12 -0.02619 -0.00027 0.00000 0.00468 0.00452 -0.02167 D13 3.10836 -0.00003 0.00000 0.01116 0.01126 3.11963 D14 -1.42877 0.00028 0.00000 0.00097 0.00095 -1.42782 D15 -1.37379 -0.00106 0.00000 -0.05381 -0.05368 -1.42747 D16 1.77432 -0.00128 0.00000 -0.05974 -0.05992 1.71440 D17 0.37363 0.00002 0.00000 0.03409 0.03398 0.40761 D18 2.50129 0.00002 0.00000 0.04628 0.04635 2.54764 D19 -1.76683 0.00013 0.00000 0.04295 0.04300 -1.72383 D20 -2.77447 0.00024 0.00000 0.04003 0.04022 -2.73425 D21 -0.64682 0.00025 0.00000 0.05223 0.05259 -0.59423 D22 1.36825 0.00035 0.00000 0.04889 0.04924 1.41749 D23 -1.49196 -0.00115 0.00000 0.01449 0.01413 -1.47783 D24 0.63569 -0.00115 0.00000 0.02668 0.02650 0.66219 D25 2.65076 -0.00104 0.00000 0.02335 0.02315 2.67391 D26 -0.96576 0.00042 0.00000 0.02954 0.02993 -0.93584 D27 1.38495 0.00053 0.00000 0.03029 0.03032 1.41527 D28 -2.96256 0.00076 0.00000 0.03573 0.03615 -2.92641 D29 1.19886 -0.00017 0.00000 0.02131 0.02127 1.22012 D30 -2.73362 -0.00006 0.00000 0.02207 0.02167 -2.71196 D31 -0.79794 0.00017 0.00000 0.02751 0.02749 -0.77045 D32 2.49096 0.00013 0.00000 0.06455 0.06441 2.55536 D33 -1.78440 0.00004 0.00000 0.06796 0.06797 -1.71643 D34 0.34525 0.00014 0.00000 0.06219 0.06209 0.40734 D35 -0.68875 0.00035 0.00000 0.06569 0.06558 -0.62317 D36 1.31908 0.00025 0.00000 0.06910 0.06914 1.38822 D37 -2.83446 0.00035 0.00000 0.06333 0.06326 -2.77120 D38 2.26219 0.00053 0.00000 0.04326 0.04390 2.30610 D39 -0.49793 -0.00001 0.00000 -0.07159 -0.07153 -0.56947 D40 -2.58708 -0.00051 0.00000 -0.09003 -0.09004 -2.67712 D41 1.63720 -0.00017 0.00000 -0.08202 -0.08207 1.55513 D42 -2.65278 0.00024 0.00000 -0.07597 -0.07587 -2.72865 D43 1.54126 -0.00026 0.00000 -0.09441 -0.09438 1.44688 D44 -0.51765 0.00008 0.00000 -0.08640 -0.08641 -0.60406 D45 1.61323 0.00028 0.00000 -0.07845 -0.07847 1.53476 D46 -0.47592 -0.00022 0.00000 -0.09689 -0.09698 -0.57289 D47 -2.53482 0.00012 0.00000 -0.08888 -0.08901 -2.62383 D48 -2.02736 0.00140 0.00000 -0.00638 -0.00601 -2.03337 D49 0.13642 0.00137 0.00000 -0.00084 -0.00093 0.13549 D50 2.22005 0.00119 0.00000 -0.00508 -0.00496 2.21509 D51 1.66668 -0.00074 0.00000 0.03455 0.03510 1.70177 D52 2.65743 -0.00001 0.00000 -0.04597 -0.04613 2.61130 D53 0.51476 0.00025 0.00000 -0.04732 -0.04735 0.46740 D54 -1.48817 -0.00021 0.00000 -0.04685 -0.04685 -1.53502 D55 2.04017 0.00016 0.00000 0.01326 0.01333 2.05350 D56 -2.01626 -0.00005 0.00000 0.01417 0.01423 -2.00203 D57 0.00774 0.00026 0.00000 0.01317 0.01324 0.02098 D58 -2.03611 0.00003 0.00000 -0.01308 -0.01324 -2.04935 D59 2.02533 0.00024 0.00000 -0.01335 -0.01380 2.01153 D60 -0.00485 -0.00016 0.00000 -0.01111 -0.01116 -0.01601 D61 1.19210 0.00057 0.00000 0.07500 0.07482 1.26692 D62 1.15763 0.00038 0.00000 0.05686 0.05712 1.21475 D63 -0.12454 0.00051 0.00000 0.09923 0.09943 -0.02511 D64 3.06370 0.00042 0.00000 0.05124 0.05106 3.11476 D65 -1.86645 0.00033 0.00000 0.02745 0.02752 -1.83893 D66 -1.90092 0.00014 0.00000 0.00931 0.00982 -1.89110 D67 3.10009 0.00027 0.00000 0.05168 0.05213 -3.13096 D68 0.00515 0.00018 0.00000 0.00369 0.00376 0.00891 D69 0.00001 -0.00001 0.00000 0.00490 0.00490 0.00491 D70 -3.07989 -0.00019 0.00000 -0.03029 -0.03019 -3.11007 D71 1.89218 0.00013 0.00000 -0.01040 -0.01050 1.88168 D72 2.27475 0.00005 0.00000 -0.01810 -0.01830 2.25645 D73 -0.00806 -0.00027 0.00000 -0.01065 -0.01073 -0.01879 D74 -3.11455 -0.00035 0.00000 -0.04687 -0.04712 3.12152 Item Value Threshold Converged? Maximum Force 0.005359 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.290942 0.001800 NO RMS Displacement 0.061120 0.001200 NO Predicted change in Energy=-1.656985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259565 0.078782 0.049317 2 6 0 -1.038343 -1.037308 0.593278 3 6 0 -1.951212 -0.819497 1.552009 4 6 0 -0.594268 1.349133 0.333869 5 1 0 0.586505 -0.172355 -0.585197 6 1 0 -0.839347 -2.025207 0.186710 7 1 0 -2.563808 -1.615811 1.968970 8 1 0 -0.046130 2.198415 -0.066478 9 6 0 -1.782858 1.687423 1.187630 10 1 0 -1.585187 2.598296 1.784899 11 1 0 -2.628311 1.946485 0.508595 12 6 0 -2.200240 0.541833 2.126837 13 1 0 -3.281339 0.606940 2.368583 14 1 0 -1.650555 0.630818 3.087216 15 6 0 -5.506831 1.222196 0.899853 16 6 0 -4.226517 0.252158 -0.733511 17 6 0 -4.422247 -0.680601 0.215003 18 1 0 -6.591097 1.332603 0.773752 19 1 0 -3.693774 0.320128 -1.657255 20 1 0 -4.127792 -1.697958 0.374417 21 1 0 -5.026143 1.878683 1.642069 22 8 0 -5.219414 -0.166329 1.256163 23 8 0 -4.866568 1.452945 -0.388444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465621 0.000000 3 C 2.434473 1.341618 0.000000 4 C 1.344168 2.441228 2.833394 0.000000 5 H 1.086974 2.185653 3.380304 2.133971 0.000000 6 H 2.186731 1.086665 2.134016 3.386427 2.462104 7 H 3.444742 2.134066 1.087771 3.917083 4.304859 8 H 2.133496 3.448140 3.918754 1.087204 2.507957 9 C 2.490764 2.886471 2.538850 1.502031 3.495079 10 H 3.334287 3.864791 3.445217 2.155880 4.243832 11 H 3.051263 3.382039 3.032792 2.127132 4.002612 12 C 2.880404 2.489074 1.498552 2.538822 3.953624 13 H 3.845655 3.299437 2.114415 3.451270 4.928725 14 H 3.386507 3.062217 2.133229 3.035233 4.374488 15 C 5.437335 5.016645 4.151655 4.946688 6.424865 16 C 4.047170 3.686128 3.398391 3.941559 4.833983 17 C 4.234624 3.423615 2.812986 4.334441 5.097670 18 H 6.495011 6.040043 5.173562 6.012964 7.458526 19 H 3.842451 3.736154 3.825526 3.824966 4.439892 20 H 4.269154 3.166868 2.626008 4.666069 5.047071 21 H 5.338237 5.050298 4.091880 4.651164 6.377248 22 O 5.110446 4.321964 3.345937 4.953709 6.090923 23 O 4.827468 4.671236 4.174764 4.334174 5.693534 6 7 8 9 10 6 H 0.000000 7 H 2.513527 0.000000 8 H 4.304913 5.003006 0.000000 9 C 3.959252 3.483063 2.202300 0.000000 10 H 4.948460 4.330159 2.440532 1.107020 0.000000 11 H 4.367875 3.850559 2.657411 1.114896 1.772545 12 C 3.493681 2.193748 3.492146 1.539056 2.173535 13 H 4.201439 2.369634 4.350734 2.192609 2.680133 14 H 4.015651 2.670552 3.870055 2.177692 2.360355 15 C 5.730584 4.225953 5.630813 3.763937 4.249264 16 C 4.184031 3.682025 4.659237 3.423775 4.338591 17 C 3.827001 2.721179 5.245796 3.676944 4.611361 18 H 6.685965 5.132324 6.655239 4.839044 5.261514 19 H 4.128990 4.263120 4.400437 3.689779 4.635149 20 H 3.310014 2.235037 5.660042 4.197717 5.187687 21 H 5.906580 4.287359 5.274646 3.280547 3.518298 22 O 4.876899 3.108269 5.839885 3.905254 4.596773 23 O 5.352276 4.503040 4.888355 3.471060 4.099111 11 12 13 14 15 11 H 0.000000 12 C 2.185177 0.000000 13 H 2.383355 1.109709 0.000000 14 H 3.055532 1.110135 1.782263 0.000000 15 C 2.993919 3.591925 2.736516 4.472711 0.000000 16 C 2.639665 3.517286 3.262241 4.623518 2.290864 17 C 3.194681 3.175968 2.756328 4.201394 2.294772 18 H 4.018810 4.662165 3.744940 5.500325 1.097144 19 H 2.910525 4.074205 4.057060 5.175063 3.261856 20 H 3.943147 3.435563 3.163184 4.349618 3.271869 21 H 2.653104 3.163526 2.278046 3.878172 1.101326 22 O 3.425880 3.221021 2.364648 4.089616 1.462042 23 O 2.461312 3.777045 3.290878 4.806127 1.457014 16 17 18 19 20 16 C 0.000000 17 C 1.344630 0.000000 18 H 3.005069 3.011495 0.000000 19 H 1.068522 2.244434 3.915275 0.000000 20 H 2.245040 1.071042 3.925766 2.896332 0.000000 21 H 2.988037 2.991846 1.871165 3.884564 3.899530 22 O 2.262693 1.408533 2.088308 3.324488 2.077258 23 O 1.403790 2.261325 2.083070 2.066060 3.325047 21 22 23 21 H 0.000000 22 O 2.090061 0.000000 23 O 2.080793 2.334798 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.691749 -0.022142 -0.780942 2 6 0 -2.037202 1.225155 -0.376141 3 6 0 -1.167390 1.230386 0.645298 4 6 0 -2.274305 -1.203119 -0.293272 5 1 0 -3.516648 0.058704 -1.484162 6 1 0 -2.290034 2.121806 -0.935545 7 1 0 -0.645391 2.129504 0.965221 8 1 0 -2.728918 -2.146376 -0.585856 9 6 0 -1.114415 -1.307892 0.655293 10 1 0 -1.273564 -2.135377 1.373230 11 1 0 -0.212884 -1.588675 0.062508 12 6 0 -0.844903 -0.005271 1.429397 13 1 0 0.222003 0.060274 1.727507 14 1 0 -1.440855 -0.000499 2.365996 15 6 0 2.571224 -0.566530 0.471800 16 6 0 1.315319 0.038761 -1.345995 17 6 0 1.380633 1.113675 -0.540811 18 1 0 3.666338 -0.599135 0.413617 19 1 0 0.844454 -0.209786 -2.272413 20 1 0 0.997452 2.113784 -0.550104 21 1 0 2.101764 -1.146850 1.281588 22 8 0 2.154062 0.828731 0.601371 23 8 0 2.027566 -1.038170 -0.795040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520893 0.7645478 0.7226320 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.3374222754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001883 0.005184 -0.003468 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.561921877168E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9985 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 -0.000751875 0.001273852 0.000290986 2 6 0.002141741 0.000856242 -0.000493888 3 6 0.003230623 -0.002958950 0.000207863 4 6 0.000154119 -0.001625179 -0.000515852 5 1 -0.000055863 0.000066132 0.000149517 6 1 0.000070683 0.000215821 -0.000004747 7 1 0.001891950 -0.001027163 0.001700653 8 1 0.000115136 -0.000179646 0.000256604 9 6 0.000181793 0.000255610 0.000138125 10 1 0.000255435 -0.000010366 -0.000272311 11 1 -0.000093528 0.000040927 0.000212634 12 6 -0.000166496 -0.000246272 0.000340804 13 1 -0.000003920 0.003857182 0.001718646 14 1 -0.000216517 -0.000516410 0.000300604 15 6 0.000602032 -0.001084777 0.000642879 16 6 0.000425003 -0.000480723 -0.000268441 17 6 -0.004541563 -0.000161057 -0.001209970 18 1 0.000169057 -0.000336520 0.000203000 19 1 -0.000250139 -0.000252489 -0.000418041 20 1 -0.001851695 0.000975040 -0.000506865 21 1 -0.001418782 -0.000983307 -0.000669608 22 8 0.000293456 0.001550646 -0.001952595 23 8 -0.000180651 0.000771407 0.000150001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541563 RMS 0.001182786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003621143 RMS 0.000622785 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00122 0.00197 0.00263 0.00416 0.00581 Eigenvalues --- 0.00608 0.00808 0.00897 0.01049 0.01374 Eigenvalues --- 0.01514 0.01575 0.01789 0.01937 0.02121 Eigenvalues --- 0.02349 0.02442 0.02650 0.03277 0.03335 Eigenvalues --- 0.03362 0.03614 0.03868 0.04730 0.05427 Eigenvalues --- 0.05611 0.05768 0.06383 0.07244 0.07699 Eigenvalues --- 0.08203 0.08682 0.09829 0.10437 0.10701 Eigenvalues --- 0.10979 0.13352 0.14292 0.14931 0.20452 Eigenvalues --- 0.22442 0.23098 0.23390 0.23632 0.24390 Eigenvalues --- 0.24751 0.24939 0.25256 0.25683 0.26468 Eigenvalues --- 0.27316 0.27397 0.28056 0.31458 0.31711 Eigenvalues --- 0.32890 0.34731 0.38343 0.39971 0.42021 Eigenvalues --- 0.64347 0.65078 0.71297 Eigenvectors required to have negative eigenvalues: R18 D47 D44 D46 D45 1 0.31201 0.23198 0.22376 0.21650 0.21391 D41 D43 D42 D40 D39 1 0.21212 0.20828 0.20569 0.19663 0.19404 RFO step: Lambda0=1.469963339D-03 Lambda=-2.76909698D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.09112231 RMS(Int)= 0.00400536 Iteration 2 RMS(Cart)= 0.00506926 RMS(Int)= 0.00099263 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00099255 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76962 -0.00056 0.00000 0.00316 0.00396 2.77358 R2 2.54011 -0.00167 0.00000 -0.00062 -0.00040 2.53971 R3 2.05408 -0.00015 0.00000 -0.00071 -0.00071 2.05338 R4 2.53529 0.00126 0.00000 0.00076 0.00150 2.53679 R5 2.05350 -0.00018 0.00000 -0.00082 -0.00082 2.05268 R6 2.05559 0.00044 0.00000 0.00193 0.00272 2.05831 R7 2.83185 0.00266 0.00000 0.00789 0.00806 2.83992 R8 5.31577 0.00362 0.00000 0.07096 0.07036 5.38613 R9 2.05452 -0.00018 0.00000 -0.00212 -0.00212 2.05240 R10 2.83843 0.00001 0.00000 0.00137 0.00083 2.83925 R11 5.14228 0.00181 0.00000 -0.06393 -0.06501 5.07728 R12 4.22361 0.00151 0.00000 -0.02086 -0.02025 4.20335 R13 2.09196 -0.00011 0.00000 -0.00345 -0.00345 2.08851 R14 2.10685 -0.00005 0.00000 0.00085 0.00085 2.10770 R15 2.90839 0.00013 0.00000 -0.00102 -0.00205 2.90634 R16 2.09705 0.00106 0.00000 -0.00131 -0.00174 2.09530 R17 2.09785 0.00011 0.00000 0.00068 0.00068 2.09853 R18 4.30488 0.00024 0.00000 -0.20185 -0.20076 4.10412 R19 2.07330 -0.00022 0.00000 -0.00076 -0.00076 2.07254 R20 2.08121 -0.00010 0.00000 -0.00052 -0.00002 2.08118 R21 2.76286 -0.00141 0.00000 -0.00475 -0.00588 2.75698 R22 2.75336 0.00027 0.00000 0.00199 0.00283 2.75619 R23 2.54098 0.00015 0.00000 -0.00090 -0.00153 2.53945 R24 2.01921 0.00022 0.00000 -0.00030 -0.00030 2.01892 R25 2.65278 0.00080 0.00000 0.00277 0.00305 2.65583 R26 2.02398 -0.00092 0.00000 -0.00274 -0.00262 2.02136 R27 2.66174 -0.00098 0.00000 -0.00462 -0.00434 2.65740 A1 2.10460 0.00041 0.00000 -0.00420 -0.00544 2.09916 A2 2.04240 -0.00017 0.00000 0.00104 0.00163 2.04402 A3 2.13619 -0.00024 0.00000 0.00317 0.00375 2.13994 A4 2.09803 -0.00001 0.00000 -0.00269 -0.00325 2.09478 A5 2.04444 -0.00014 0.00000 0.00024 0.00052 2.04496 A6 2.14071 0.00014 0.00000 0.00245 0.00272 2.14344 A7 2.13917 0.00061 0.00000 0.01069 0.01192 2.15109 A8 2.13491 -0.00059 0.00000 -0.01507 -0.01771 2.11721 A9 1.84012 0.00093 0.00000 0.02837 0.02956 1.86967 A10 2.00910 -0.00001 0.00000 0.00438 0.00579 2.01489 A11 1.56228 -0.00012 0.00000 0.03740 0.03697 1.59926 A12 2.13503 -0.00039 0.00000 0.00626 0.00752 2.14255 A13 2.12966 0.00065 0.00000 -0.01600 -0.01850 2.11116 A14 2.01788 -0.00025 0.00000 0.00955 0.01078 2.02865 A15 1.71885 0.00068 0.00000 0.06267 0.06311 1.78196 A16 1.92910 -0.00026 0.00000 0.01588 0.01721 1.94631 A17 1.88202 0.00011 0.00000 -0.00139 -0.00012 1.88190 A18 1.97559 0.00009 0.00000 -0.02403 -0.02833 1.94726 A19 1.84712 -0.00002 0.00000 0.00037 -0.00023 1.84689 A20 1.90884 0.00011 0.00000 0.00936 0.01112 1.91995 A21 1.91663 -0.00004 0.00000 0.00120 0.00178 1.91841 A22 1.97908 -0.00058 0.00000 -0.02518 -0.02843 1.95065 A23 1.87419 0.00048 0.00000 0.02898 0.03089 1.90508 A24 1.89903 0.00014 0.00000 -0.00423 -0.00366 1.89537 A25 1.93207 -0.00009 0.00000 -0.00600 -0.00557 1.92651 A26 1.91132 0.00014 0.00000 0.00270 0.00307 1.91439 A27 1.86421 -0.00005 0.00000 0.00577 0.00559 1.86980 A28 2.35952 0.00188 0.00000 -0.03433 -0.03591 2.32360 A29 2.03623 -0.00026 0.00000 0.00138 0.00072 2.03695 A30 1.89427 -0.00032 0.00000 -0.00034 0.00056 1.89483 A31 1.89306 0.00008 0.00000 0.00138 0.00051 1.89357 A32 1.89238 0.00060 0.00000 -0.00483 -0.00594 1.88645 A33 1.88566 0.00010 0.00000 0.00300 0.00524 1.89090 A34 1.85408 -0.00021 0.00000 -0.00078 -0.00129 1.85278 A35 2.38406 0.00004 0.00000 0.00241 0.00284 2.38690 A36 1.93222 -0.00031 0.00000 -0.00248 -0.00356 1.92866 A37 1.96646 0.00027 0.00000 0.00068 0.00111 1.96757 A38 1.81487 0.00047 0.00000 0.03690 0.03570 1.85057 A39 1.20344 -0.00027 0.00000 0.01230 0.01255 1.21599 A40 1.73539 0.00002 0.00000 -0.07971 -0.07836 1.65703 A41 2.20641 0.00031 0.00000 0.03546 0.03368 2.24009 A42 1.60636 0.00017 0.00000 -0.07250 -0.07161 1.53475 A43 2.38023 0.00015 0.00000 0.00183 0.00163 2.38186 A44 1.92894 -0.00023 0.00000 0.00167 0.00249 1.93142 A45 1.97402 0.00008 0.00000 -0.00352 -0.00424 1.96978 A46 1.78898 0.00039 0.00000 0.09046 0.09228 1.88126 A47 1.85237 0.00096 0.00000 0.00178 0.00175 1.85412 A48 1.85692 -0.00021 0.00000 -0.00070 -0.00015 1.85677 D1 -0.19308 0.00002 0.00000 -0.05862 -0.05834 -0.25142 D2 2.94874 -0.00008 0.00000 -0.05308 -0.05312 2.89562 D3 2.94942 0.00005 0.00000 -0.07077 -0.07064 2.87878 D4 -0.19195 -0.00005 0.00000 -0.06524 -0.06542 -0.25737 D5 -3.12468 0.00005 0.00000 -0.01861 -0.01900 3.13951 D6 -0.02251 0.00016 0.00000 -0.02479 -0.02481 -0.04732 D7 0.01596 0.00002 0.00000 -0.00579 -0.00600 0.00995 D8 3.11813 0.00013 0.00000 -0.01197 -0.01181 3.10631 D9 3.12015 -0.00023 0.00000 0.01782 0.01749 3.13765 D10 -0.02173 -0.00024 0.00000 0.01480 0.01493 -0.00680 D11 1.71400 0.00003 0.00000 0.07504 0.07410 1.78810 D12 -0.02167 -0.00013 0.00000 0.01197 0.01196 -0.00971 D13 3.11963 -0.00014 0.00000 0.00896 0.00940 3.12902 D14 -1.42782 0.00013 0.00000 0.06919 0.06856 -1.35926 D15 -1.42747 -0.00085 0.00000 0.01946 0.01953 -1.40794 D16 1.71440 -0.00085 0.00000 0.02228 0.02196 1.73636 D17 0.40761 0.00010 0.00000 0.09896 0.09794 0.50555 D18 2.54764 -0.00005 0.00000 0.09572 0.09396 2.64160 D19 -1.72383 0.00021 0.00000 0.11553 0.11519 -1.60864 D20 -2.73425 0.00009 0.00000 0.09616 0.09557 -2.63868 D21 -0.59423 -0.00006 0.00000 0.09291 0.09159 -0.50264 D22 1.41749 0.00021 0.00000 0.11272 0.11282 1.53031 D23 -1.47783 -0.00082 0.00000 0.04312 0.04209 -1.43574 D24 0.66219 -0.00097 0.00000 0.03988 0.03811 0.70031 D25 2.67391 -0.00071 0.00000 0.05969 0.05934 2.73325 D26 -0.93584 0.00054 0.00000 -0.01562 -0.01714 -0.95298 D27 1.41527 0.00057 0.00000 -0.02493 -0.02483 1.39044 D28 -2.92641 0.00064 0.00000 -0.00058 -0.00163 -2.92804 D29 1.22012 0.00004 0.00000 -0.01440 -0.01668 1.20344 D30 -2.71196 0.00007 0.00000 -0.02370 -0.02437 -2.73632 D31 -0.77045 0.00014 0.00000 0.00064 -0.00117 -0.77162 D32 2.55536 0.00013 0.00000 0.14411 0.14321 2.69858 D33 -1.71643 0.00004 0.00000 0.15222 0.15215 -1.56428 D34 0.40734 0.00012 0.00000 0.13732 0.13656 0.54390 D35 -0.62317 0.00023 0.00000 0.13830 0.13775 -0.48542 D36 1.38822 0.00014 0.00000 0.14641 0.14669 1.53491 D37 -2.77120 0.00022 0.00000 0.13151 0.13110 -2.64010 D38 2.30610 0.00022 0.00000 -0.01833 -0.01809 2.28801 D39 -0.56947 0.00005 0.00000 -0.16718 -0.16676 -0.73623 D40 -2.67712 -0.00010 0.00000 -0.18274 -0.18285 -2.85997 D41 1.55513 -0.00006 0.00000 -0.18788 -0.18823 1.36690 D42 -2.72865 0.00024 0.00000 -0.17779 -0.17713 -2.90579 D43 1.44688 0.00009 0.00000 -0.19336 -0.19322 1.25366 D44 -0.60406 0.00013 0.00000 -0.19849 -0.19860 -0.80266 D45 1.53476 0.00022 0.00000 -0.18424 -0.18427 1.35048 D46 -0.57289 0.00007 0.00000 -0.19980 -0.20036 -0.77326 D47 -2.62383 0.00010 0.00000 -0.20494 -0.20574 -2.82957 D48 -2.03337 0.00146 0.00000 0.10616 0.10753 -1.92584 D49 0.13549 0.00100 0.00000 0.09045 0.08916 0.22465 D50 2.21509 0.00108 0.00000 0.09384 0.09310 2.30819 D51 1.70177 -0.00102 0.00000 -0.05869 -0.05861 1.64316 D52 2.61130 -0.00019 0.00000 -0.07640 -0.07815 2.53315 D53 0.46740 -0.00007 0.00000 -0.07303 -0.07460 0.39280 D54 -1.53502 -0.00019 0.00000 -0.07120 -0.07273 -1.60775 D55 2.05350 -0.00003 0.00000 0.02260 0.02181 2.07531 D56 -2.00203 -0.00016 0.00000 0.02083 0.01907 -1.98296 D57 0.02098 0.00014 0.00000 0.02157 0.02161 0.04258 D58 -2.04935 0.00035 0.00000 -0.01917 -0.01920 -2.06855 D59 2.01153 0.00055 0.00000 -0.02381 -0.02397 1.98756 D60 -0.01601 -0.00009 0.00000 -0.01929 -0.01897 -0.03498 D61 1.26692 0.00014 0.00000 0.10086 0.10009 1.36702 D62 1.21475 0.00007 0.00000 0.10559 0.10595 1.32070 D63 -0.02511 0.00006 0.00000 0.04545 0.04558 0.02047 D64 3.11476 0.00029 0.00000 0.02848 0.02862 -3.13980 D65 -1.83893 -0.00008 0.00000 0.07648 0.07621 -1.76272 D66 -1.89110 -0.00016 0.00000 0.08121 0.08207 -1.80904 D67 -3.13096 -0.00017 0.00000 0.02107 0.02169 -3.10927 D68 0.00891 0.00007 0.00000 0.00410 0.00473 0.01364 D69 0.00491 0.00001 0.00000 0.00991 0.00931 0.01422 D70 -3.11007 -0.00015 0.00000 -0.00830 -0.00849 -3.11857 D71 1.88168 0.00032 0.00000 -0.01090 -0.01138 1.87030 D72 2.25645 0.00022 0.00000 -0.01349 -0.01373 2.24272 D73 -0.01879 -0.00014 0.00000 -0.01631 -0.01677 -0.03556 D74 3.12152 0.00004 0.00000 -0.02903 -0.02944 3.09207 Item Value Threshold Converged? Maximum Force 0.003621 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.377806 0.001800 NO RMS Displacement 0.091351 0.001200 NO Predicted change in Energy= 8.118092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185429 0.087986 0.134825 2 6 0 -1.028750 -1.020596 0.597481 3 6 0 -1.973875 -0.803459 1.525739 4 6 0 -0.528194 1.358898 0.405957 5 1 0 0.714843 -0.170987 -0.415759 6 1 0 -0.845291 -1.998595 0.161865 7 1 0 -2.630593 -1.585903 1.903736 8 1 0 0.066542 2.209188 0.085220 9 6 0 -1.804932 1.677194 1.131241 10 1 0 -1.739427 2.644558 1.661679 11 1 0 -2.608833 1.802594 0.368344 12 6 0 -2.188197 0.561169 2.117620 13 1 0 -3.249386 0.662905 2.422470 14 1 0 -1.573543 0.648347 3.038379 15 6 0 -5.468483 1.214755 0.952058 16 6 0 -4.339990 0.238787 -0.789461 17 6 0 -4.476600 -0.696128 0.166111 18 1 0 -6.555768 1.355617 0.923593 19 1 0 -3.893700 0.302252 -1.758068 20 1 0 -4.172981 -1.712203 0.306024 21 1 0 -4.906423 1.842508 1.661217 22 8 0 -5.189153 -0.182712 1.264371 23 8 0 -4.936875 1.445600 -0.386360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467717 0.000000 3 C 2.434718 1.342413 0.000000 4 C 1.343956 2.439104 2.831906 0.000000 5 H 1.086600 2.188288 3.376187 2.135628 0.000000 6 H 2.188600 1.086233 2.135932 3.381256 2.471400 7 H 3.451054 2.142843 1.089210 3.916028 4.309755 8 H 2.136691 3.448706 3.913366 1.086083 2.517242 9 C 2.478148 2.857522 2.517501 1.502468 3.486868 10 H 3.358907 3.882130 3.458651 2.167221 4.273931 11 H 2.977801 3.243389 2.921344 2.127754 3.944194 12 C 2.857702 2.481355 1.502820 2.514314 3.921952 13 H 3.866741 3.331064 2.140392 3.457690 4.946315 14 H 3.266724 3.006685 2.134499 2.920151 4.223634 15 C 5.463345 4.983347 4.076099 4.972470 6.482648 16 C 4.258805 3.804467 3.470580 4.148911 5.085166 17 C 4.362334 3.489847 2.850217 4.457641 5.250278 18 H 6.542955 6.025003 5.100778 6.049760 7.548918 19 H 4.168960 3.937827 3.961277 4.138374 4.823321 20 H 4.378419 3.232562 2.673871 4.767192 5.175629 21 H 5.262699 4.936117 3.952131 4.580223 6.321916 22 O 5.136770 4.296016 3.285066 4.983771 6.138416 23 O 4.969003 4.724776 4.182554 4.480151 5.878447 6 7 8 9 10 6 H 0.000000 7 H 2.528188 0.000000 8 H 4.306129 4.998425 0.000000 9 C 3.920718 3.453443 2.208980 0.000000 10 H 4.960625 4.330077 2.436452 1.105192 0.000000 11 H 4.195445 3.720190 2.720865 1.115345 1.771295 12 C 3.490096 2.202584 3.454050 1.537969 2.179401 13 H 4.239527 2.389377 4.341556 2.186894 2.604943 14 H 3.976303 2.719677 3.721189 2.179275 2.430571 15 C 5.685414 4.099145 5.690062 3.696967 4.056323 16 C 4.257208 3.674893 4.905616 3.490650 4.307987 17 C 3.857829 2.686779 5.393286 3.701614 4.570451 18 H 6.666372 5.002021 6.729520 4.766232 5.040166 19 H 4.274674 4.309220 4.766302 3.821195 4.671398 20 H 3.343101 2.224319 5.779239 4.216237 5.171204 21 H 5.787480 4.122162 5.229589 3.150786 3.266978 22 O 4.835504 2.987300 5.893548 3.863927 4.477937 23 O 5.376253 4.444490 5.083270 3.487953 3.981914 11 12 13 14 15 11 H 0.000000 12 C 2.185873 0.000000 13 H 2.434879 1.108786 0.000000 14 H 3.087588 1.110493 1.785499 0.000000 15 C 2.977226 3.542031 2.718646 4.454672 0.000000 16 C 2.604403 3.631152 3.418448 4.740604 2.293229 17 C 3.126190 3.259750 2.905886 4.299450 2.291946 18 H 4.010784 4.597012 3.695759 5.458490 1.096741 19 H 2.902334 4.242257 4.245245 5.339365 3.264565 20 H 3.847628 3.519868 3.312628 4.449161 3.265389 21 H 2.636671 3.039554 2.171806 3.798774 1.101313 22 O 3.376738 3.207356 2.412251 4.112226 1.458930 23 O 2.473217 3.821959 3.368940 4.865845 1.458513 16 17 18 19 20 16 C 0.000000 17 C 1.343817 0.000000 18 H 3.015217 3.017678 0.000000 19 H 1.068365 2.244772 3.922689 0.000000 20 H 2.243733 1.069658 3.933266 2.897672 0.000000 21 H 2.983050 2.977375 1.871226 3.884521 3.874333 22 O 2.262071 1.406238 2.085718 3.323933 2.071323 23 O 1.405404 2.259221 2.084440 2.068101 3.321844 21 22 23 21 H 0.000000 22 O 2.083012 0.000000 23 O 2.085914 2.332372 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.762873 0.052748 -0.740964 2 6 0 -2.031903 1.252424 -0.315931 3 6 0 -1.143544 1.177286 0.687685 4 6 0 -2.355407 -1.164965 -0.344273 5 1 0 -3.636614 0.201921 -1.369475 6 1 0 -2.249205 2.177834 -0.841571 7 1 0 -0.570128 2.032494 1.042921 8 1 0 -2.866681 -2.078682 -0.632887 9 6 0 -1.115608 -1.332112 0.487814 10 1 0 -1.153598 -2.257831 1.090351 11 1 0 -0.252241 -1.456921 -0.207179 12 6 0 -0.880649 -0.118240 1.402503 13 1 0 0.160285 -0.118273 1.784423 14 1 0 -1.552690 -0.178781 2.284484 15 6 0 2.511684 -0.618261 0.514790 16 6 0 1.448113 0.135212 -1.372004 17 6 0 1.452080 1.148588 -0.489452 18 1 0 3.605225 -0.681024 0.570201 19 1 0 1.078021 -0.035304 -2.359607 20 1 0 1.071202 2.147504 -0.453878 21 1 0 1.943748 -1.228803 1.234219 22 8 0 2.116790 0.774970 0.692105 23 8 0 2.094625 -0.989997 -0.832480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696102 0.7482768 0.7091435 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.6544604925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999387 -0.034091 0.006997 0.003760 Ang= -4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.560576234963E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9985 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 -0.000312359 0.000229588 0.000397478 2 6 0.001714764 0.000331970 0.000075074 3 6 0.001318939 -0.001614736 0.000952242 4 6 0.000128220 -0.000517256 -0.001646659 5 1 -0.000149163 -0.000012432 0.000109357 6 1 0.000175098 0.000153010 0.000149323 7 1 0.002702081 -0.000112751 0.000822608 8 1 -0.000036752 -0.000224746 0.000017636 9 6 0.000604433 0.000976678 0.000594066 10 1 0.000794159 -0.000162818 0.000056248 11 1 -0.000188395 0.000392058 0.000535529 12 6 -0.000623711 -0.000848592 -0.000276055 13 1 0.000717265 0.001510850 0.001143820 14 1 -0.000727594 -0.000133168 0.000487097 15 6 0.000347464 -0.000217205 -0.000447270 16 6 -0.000616271 0.000848853 -0.000521106 17 6 -0.002981756 -0.001029965 -0.000493472 18 1 0.000042927 -0.000215007 -0.000019392 19 1 -0.000039915 -0.000027668 -0.000102443 20 1 -0.001705090 -0.000047221 -0.000749089 21 1 -0.001294033 -0.000131549 -0.000908385 22 8 0.000059069 0.000176789 -0.000580962 23 8 0.000070619 0.000675319 0.000404355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981756 RMS 0.000830853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774158 RMS 0.000475014 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00209 0.00266 0.00414 0.00581 Eigenvalues --- 0.00629 0.00811 0.00897 0.01053 0.01393 Eigenvalues --- 0.01519 0.01596 0.01792 0.01940 0.02126 Eigenvalues --- 0.02364 0.02455 0.02652 0.03279 0.03342 Eigenvalues --- 0.03371 0.03626 0.03867 0.04718 0.05393 Eigenvalues --- 0.05599 0.05768 0.06376 0.07239 0.07695 Eigenvalues --- 0.08187 0.08675 0.09855 0.10436 0.10699 Eigenvalues --- 0.10975 0.13371 0.14266 0.14877 0.20473 Eigenvalues --- 0.22293 0.23134 0.23408 0.23660 0.24370 Eigenvalues --- 0.24744 0.24945 0.25256 0.25679 0.26466 Eigenvalues --- 0.27313 0.27390 0.28041 0.31453 0.31697 Eigenvalues --- 0.32884 0.34671 0.38242 0.39911 0.41989 Eigenvalues --- 0.64246 0.65067 0.71267 Eigenvectors required to have negative eigenvalues: R18 R11 D47 D44 D46 1 0.43178 0.20372 0.19353 0.18149 0.17947 D41 D45 D43 D42 D40 1 0.17529 0.17352 0.16743 0.16148 0.16123 RFO step: Lambda0=2.326997831D-03 Lambda=-1.40813880D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.06285126 RMS(Int)= 0.00292239 Iteration 2 RMS(Cart)= 0.00319371 RMS(Int)= 0.00081979 Iteration 3 RMS(Cart)= 0.00001695 RMS(Int)= 0.00081969 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77358 -0.00044 0.00000 0.00327 0.00336 2.77694 R2 2.53971 -0.00058 0.00000 0.00171 0.00161 2.54132 R3 2.05338 -0.00018 0.00000 -0.00074 -0.00074 2.05263 R4 2.53679 0.00087 0.00000 0.00165 0.00194 2.53873 R5 2.05268 -0.00017 0.00000 -0.00077 -0.00077 2.05191 R6 2.05831 -0.00069 0.00000 -0.00204 -0.00133 2.05698 R7 2.83992 0.00139 0.00000 -0.00142 -0.00101 2.83890 R8 5.38613 0.00277 0.00000 0.06427 0.06321 5.44934 R9 2.05240 -0.00020 0.00000 -0.00199 -0.00199 2.05041 R10 2.83925 0.00063 0.00000 0.00295 0.00278 2.84203 R11 5.07728 0.00129 0.00000 -0.03776 -0.03877 5.03851 R12 4.20335 0.00147 0.00000 0.04216 0.04283 4.24618 R13 2.08851 -0.00007 0.00000 -0.00263 -0.00263 2.08588 R14 2.10770 -0.00019 0.00000 -0.00019 -0.00019 2.10751 R15 2.90634 0.00093 0.00000 -0.00064 -0.00093 2.90541 R16 2.09530 0.00061 0.00000 -0.00726 -0.00751 2.08779 R17 2.09853 -0.00001 0.00000 0.00269 0.00269 2.10122 R18 4.10412 0.00109 0.00000 -0.21826 -0.21690 3.88722 R19 2.07254 -0.00007 0.00000 -0.00102 -0.00102 2.07152 R20 2.08118 0.00005 0.00000 0.00260 0.00333 2.08451 R21 2.75698 0.00007 0.00000 0.00367 0.00239 2.75937 R22 2.75619 -0.00036 0.00000 -0.00058 0.00014 2.75633 R23 2.53945 0.00116 0.00000 0.00023 -0.00022 2.53922 R24 2.01892 0.00007 0.00000 -0.00028 -0.00028 2.01864 R25 2.65583 0.00015 0.00000 -0.00196 -0.00160 2.65422 R26 2.02136 -0.00009 0.00000 0.00004 0.00034 2.02170 R27 2.65740 -0.00046 0.00000 0.00307 0.00337 2.66077 A1 2.09916 0.00038 0.00000 -0.00196 -0.00232 2.09685 A2 2.04402 -0.00024 0.00000 0.00013 0.00031 2.04433 A3 2.13994 -0.00013 0.00000 0.00185 0.00203 2.14197 A4 2.09478 0.00034 0.00000 -0.00255 -0.00249 2.09229 A5 2.04496 -0.00028 0.00000 0.00038 0.00032 2.04528 A6 2.14344 -0.00007 0.00000 0.00222 0.00217 2.14560 A7 2.15109 0.00015 0.00000 0.00301 0.00378 2.15487 A8 2.11721 -0.00043 0.00000 -0.01423 -0.01574 2.10147 A9 1.86967 0.00082 0.00000 0.01566 0.01633 1.88601 A10 2.01489 0.00028 0.00000 0.01122 0.01195 2.02683 A11 1.59926 0.00000 0.00000 0.03624 0.03591 1.63516 A12 2.14255 -0.00015 0.00000 0.00487 0.00517 2.14772 A13 2.11116 0.00010 0.00000 -0.01125 -0.01185 2.09930 A14 2.02865 0.00006 0.00000 0.00671 0.00699 2.03565 A15 1.78196 0.00094 0.00000 0.04806 0.04786 1.82982 A16 1.94631 -0.00022 0.00000 0.00948 0.00968 1.95599 A17 1.88190 0.00004 0.00000 -0.00018 0.00024 1.88214 A18 1.94726 0.00018 0.00000 -0.01897 -0.02008 1.92717 A19 1.84689 0.00005 0.00000 0.00340 0.00323 1.85012 A20 1.91995 0.00022 0.00000 0.00794 0.00855 1.92850 A21 1.91841 -0.00028 0.00000 -0.00070 -0.00075 1.91766 A22 1.95065 -0.00023 0.00000 -0.01556 -0.01689 1.93377 A23 1.90508 0.00013 0.00000 0.01472 0.01635 1.92143 A24 1.89537 0.00006 0.00000 -0.00458 -0.00457 1.89080 A25 1.92651 0.00026 0.00000 0.01707 0.01649 1.94299 A26 1.91439 -0.00011 0.00000 -0.00602 -0.00591 1.90848 A27 1.86980 -0.00011 0.00000 -0.00548 -0.00549 1.86431 A28 2.32360 0.00093 0.00000 -0.07263 -0.07235 2.25126 A29 2.03695 -0.00001 0.00000 0.00380 0.00263 2.03958 A30 1.89483 -0.00020 0.00000 0.00324 0.00416 1.89899 A31 1.89357 -0.00011 0.00000 -0.00031 -0.00126 1.89231 A32 1.88645 0.00018 0.00000 -0.00563 -0.00676 1.87969 A33 1.89090 -0.00018 0.00000 -0.00074 0.00235 1.89325 A34 1.85278 0.00035 0.00000 -0.00075 -0.00151 1.85128 A35 2.38690 -0.00007 0.00000 -0.00063 -0.00027 2.38663 A36 1.92866 0.00013 0.00000 0.00121 0.00031 1.92897 A37 1.96757 -0.00006 0.00000 -0.00038 -0.00003 1.96754 A38 1.85057 0.00026 0.00000 0.01557 0.01384 1.86441 A39 1.21599 -0.00003 0.00000 0.02889 0.02926 1.24525 A40 1.65703 0.00001 0.00000 -0.06758 -0.06596 1.59107 A41 2.24009 -0.00007 0.00000 0.01257 0.01043 2.25052 A42 1.53475 0.00028 0.00000 -0.06446 -0.06378 1.47097 A43 2.38186 0.00021 0.00000 0.00083 0.00082 2.38268 A44 1.93142 -0.00042 0.00000 -0.00102 -0.00074 1.93068 A45 1.96978 0.00021 0.00000 0.00003 -0.00029 1.96949 A46 1.88126 0.00033 0.00000 0.10366 0.10643 1.98769 A47 1.85412 0.00020 0.00000 -0.00169 -0.00147 1.85265 A48 1.85677 -0.00026 0.00000 0.00057 0.00100 1.85778 D1 -0.25142 0.00021 0.00000 -0.03045 -0.03035 -0.28177 D2 2.89562 0.00010 0.00000 -0.04069 -0.04070 2.85492 D3 2.87878 0.00017 0.00000 -0.02847 -0.02849 2.85029 D4 -0.25737 0.00006 0.00000 -0.03871 -0.03883 -0.29620 D5 3.13951 -0.00008 0.00000 0.00051 0.00023 3.13973 D6 -0.04732 0.00025 0.00000 0.00967 0.00957 -0.03775 D7 0.00995 -0.00004 0.00000 -0.00157 -0.00173 0.00822 D8 3.10631 0.00029 0.00000 0.00759 0.00761 3.11393 D9 3.13765 -0.00019 0.00000 -0.01582 -0.01602 3.12163 D10 -0.00680 -0.00037 0.00000 -0.01865 -0.01839 -0.02519 D11 1.78810 0.00001 0.00000 0.03125 0.03068 1.81878 D12 -0.00971 -0.00007 0.00000 -0.00499 -0.00506 -0.01477 D13 3.12902 -0.00025 0.00000 -0.00782 -0.00743 3.12159 D14 -1.35926 0.00013 0.00000 0.04208 0.04164 -1.31762 D15 -1.40794 -0.00075 0.00000 0.02530 0.02511 -1.38283 D16 1.73636 -0.00058 0.00000 0.02802 0.02743 1.76379 D17 0.50555 -0.00013 0.00000 0.08031 0.07975 0.58530 D18 2.64160 0.00013 0.00000 0.10178 0.10060 2.74220 D19 -1.60864 0.00011 0.00000 0.10077 0.10046 -1.50818 D20 -2.63868 -0.00030 0.00000 0.07768 0.07753 -2.56115 D21 -0.50264 -0.00003 0.00000 0.09914 0.09839 -0.40425 D22 1.53031 -0.00005 0.00000 0.09814 0.09824 1.62855 D23 -1.43574 -0.00101 0.00000 0.04126 0.04088 -1.39486 D24 0.70031 -0.00074 0.00000 0.06273 0.06174 0.76204 D25 2.73325 -0.00077 0.00000 0.06172 0.06160 2.79485 D26 -0.95298 -0.00006 0.00000 -0.03672 -0.03811 -0.99109 D27 1.39044 0.00010 0.00000 -0.03837 -0.03814 1.35230 D28 -2.92804 0.00032 0.00000 -0.01540 -0.01729 -2.94533 D29 1.20344 -0.00033 0.00000 -0.03418 -0.03601 1.16743 D30 -2.73632 -0.00017 0.00000 -0.03583 -0.03605 -2.77238 D31 -0.77162 0.00005 0.00000 -0.01285 -0.01520 -0.78681 D32 2.69858 -0.00024 0.00000 0.05501 0.05459 2.75317 D33 -1.56428 -0.00028 0.00000 0.06419 0.06400 -1.50028 D34 0.54390 -0.00050 0.00000 0.05163 0.05121 0.59512 D35 -0.48542 0.00006 0.00000 0.06359 0.06335 -0.42207 D36 1.53491 0.00002 0.00000 0.07276 0.07276 1.60767 D37 -2.64010 -0.00019 0.00000 0.06021 0.05997 -2.58013 D38 2.28801 0.00043 0.00000 -0.02082 -0.02074 2.26726 D39 -0.73623 0.00054 0.00000 -0.09438 -0.09428 -0.83051 D40 -2.85997 0.00035 0.00000 -0.11445 -0.11500 -2.97497 D41 1.36690 0.00039 0.00000 -0.11432 -0.11453 1.25237 D42 -2.90579 0.00053 0.00000 -0.09889 -0.09859 -3.00438 D43 1.25366 0.00035 0.00000 -0.11896 -0.11931 1.13435 D44 -0.80266 0.00039 0.00000 -0.11883 -0.11884 -0.92150 D45 1.35048 0.00051 0.00000 -0.10723 -0.10710 1.24338 D46 -0.77326 0.00032 0.00000 -0.12730 -0.12782 -0.90107 D47 -2.82957 0.00036 0.00000 -0.12717 -0.12735 -2.95692 D48 -1.92584 0.00093 0.00000 0.07572 0.07609 -1.84975 D49 0.22465 0.00091 0.00000 0.07734 0.07713 0.30177 D50 2.30819 0.00086 0.00000 0.07640 0.07594 2.38413 D51 1.64316 -0.00040 0.00000 -0.03831 -0.03627 1.60689 D52 2.53315 -0.00011 0.00000 -0.07173 -0.07359 2.45956 D53 0.39280 0.00000 0.00000 -0.07418 -0.07550 0.31730 D54 -1.60775 -0.00041 0.00000 -0.07003 -0.07146 -1.67922 D55 2.07531 -0.00003 0.00000 0.03618 0.03510 2.11041 D56 -1.98296 -0.00005 0.00000 0.03930 0.03659 -1.94637 D57 0.04258 0.00001 0.00000 0.03535 0.03531 0.07790 D58 -2.06855 0.00016 0.00000 -0.03468 -0.03449 -2.10304 D59 1.98756 0.00037 0.00000 -0.03872 -0.03852 1.94904 D60 -0.03498 0.00007 0.00000 -0.03145 -0.03106 -0.06604 D61 1.36702 0.00008 0.00000 0.10077 0.09989 1.46690 D62 1.32070 0.00009 0.00000 0.11496 0.11505 1.43575 D63 0.02047 -0.00016 0.00000 0.04296 0.04316 0.06363 D64 -3.13980 0.00006 0.00000 0.03084 0.03114 -3.10866 D65 -1.76272 0.00012 0.00000 0.07703 0.07658 -1.68614 D66 -1.80904 0.00013 0.00000 0.09122 0.09175 -1.71729 D67 -3.10927 -0.00012 0.00000 0.01922 0.01986 -3.08941 D68 0.01364 0.00010 0.00000 0.00710 0.00784 0.02148 D69 0.01422 -0.00010 0.00000 0.01591 0.01522 0.02943 D70 -3.11857 -0.00007 0.00000 -0.00172 -0.00210 -3.12067 D71 1.87030 0.00015 0.00000 -0.03919 -0.03999 1.83031 D72 2.24272 -0.00011 0.00000 -0.04335 -0.04393 2.19879 D73 -0.03556 -0.00005 0.00000 -0.02694 -0.02740 -0.06296 D74 3.09207 0.00011 0.00000 -0.03599 -0.03636 3.05571 Item Value Threshold Converged? Maximum Force 0.002774 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.256703 0.001800 NO RMS Displacement 0.063410 0.001200 NO Predicted change in Energy= 7.203838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154770 0.095536 0.198131 2 6 0 -1.025344 -1.009209 0.623634 3 6 0 -2.000452 -0.785671 1.520309 4 6 0 -0.514730 1.369178 0.436410 5 1 0 0.774723 -0.169032 -0.297744 6 1 0 -0.842480 -1.983692 0.180962 7 1 0 -2.689320 -1.555878 1.862497 8 1 0 0.091987 2.220116 0.144709 9 6 0 -1.831580 1.674403 1.095634 10 1 0 -1.834028 2.667701 1.577018 11 1 0 -2.610763 1.716939 0.298868 12 6 0 -2.186782 0.580731 2.116196 13 1 0 -3.221880 0.696064 2.484807 14 1 0 -1.518527 0.670848 3.000322 15 6 0 -5.410067 1.202360 0.987737 16 6 0 -4.405386 0.235146 -0.833017 17 6 0 -4.514191 -0.716893 0.108956 18 1 0 -6.488319 1.394313 1.034417 19 1 0 -4.020358 0.305778 -1.826923 20 1 0 -4.211965 -1.737124 0.220048 21 1 0 -4.770582 1.781229 1.675304 22 8 0 -5.172584 -0.214736 1.247760 23 8 0 -4.957641 1.443667 -0.377753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469494 0.000000 3 C 2.435410 1.343440 0.000000 4 C 1.344809 2.439776 2.832946 0.000000 5 H 1.086206 2.189765 3.374485 2.137232 0.000000 6 H 2.190076 1.085825 2.137757 3.378523 2.477397 7 H 3.452713 2.145331 1.088509 3.913888 4.311563 8 H 2.139529 3.450556 3.912203 1.085030 2.523870 9 C 2.471846 2.841580 2.502165 1.503939 3.483184 10 H 3.367086 3.883630 3.457845 2.174327 4.285717 11 H 2.944656 3.170317 2.850869 2.129134 3.921013 12 C 2.836099 2.470747 1.502283 2.497817 3.893553 13 H 3.872555 3.346146 2.148879 3.460878 4.946090 14 H 3.169083 2.952027 2.131697 2.840584 4.103855 15 C 5.428323 4.924369 3.982634 4.929109 6.464117 16 C 4.376128 3.885221 3.516237 4.246726 5.223352 17 C 4.435375 3.538700 2.883667 4.522677 5.332745 18 H 6.519206 5.982455 5.012921 6.003500 7.547879 19 H 4.368961 4.087118 4.058971 4.306150 5.055357 20 H 4.451961 3.293523 2.736189 4.833784 5.253006 21 H 5.131210 4.787417 3.779764 4.451620 6.200551 22 O 5.135800 4.268527 3.234605 4.986248 6.145008 23 O 5.021620 4.741554 4.161436 4.517507 5.955433 6 7 8 9 10 6 H 0.000000 7 H 2.534049 0.000000 8 H 4.306571 4.994457 0.000000 9 C 3.898282 3.429068 2.214085 0.000000 10 H 4.956572 4.318755 2.441593 1.103802 0.000000 11 H 4.103096 3.628008 2.753509 1.115246 1.772268 12 C 3.482606 2.209526 3.430326 1.537476 2.184169 13 H 4.260322 2.396275 4.333648 2.195423 2.576348 14 H 3.930956 2.761106 3.626088 2.175537 2.472400 15 C 5.627137 3.971845 5.658545 3.611099 3.909288 16 C 4.318066 3.663120 5.012227 3.523583 4.282228 17 C 3.884769 2.666263 5.462982 3.726692 4.560039 18 H 6.634366 4.880752 6.691335 4.665556 4.855755 19 H 4.401385 4.341573 4.946049 3.899388 4.684606 20 H 3.378720 2.246984 5.847172 4.251046 5.186370 21 H 5.642488 3.937381 5.116631 2.997525 3.069013 22 O 4.797610 2.888454 5.904314 3.841131 4.422986 23 O 5.384561 4.377359 5.135619 3.463577 3.882827 11 12 13 14 15 11 H 0.000000 12 C 2.184814 0.000000 13 H 2.488771 1.104809 0.000000 14 H 3.095988 1.111919 1.779831 0.000000 15 C 2.928384 3.471227 2.699208 4.413285 0.000000 16 C 2.587961 3.706683 3.552618 4.818535 2.293477 17 C 3.095584 3.336117 3.051424 4.388601 2.293116 18 H 3.959869 4.509478 3.641540 5.393238 1.096199 19 H 2.915016 4.357269 4.402376 5.449287 3.264577 20 H 3.807966 3.615134 3.468401 4.558821 3.265786 21 H 2.561938 2.882985 2.057026 3.682998 1.103077 22 O 3.345846 3.209667 2.482960 4.148236 1.460195 23 O 2.457707 3.826500 3.430164 4.882227 1.458589 16 17 18 19 20 16 C 0.000000 17 C 1.343700 0.000000 18 H 3.028133 3.034938 0.000000 19 H 1.068216 2.244405 3.932304 0.000000 20 H 2.244149 1.069838 3.956120 2.898319 0.000000 21 H 2.969077 2.959695 1.873783 3.873679 3.848197 22 O 2.262878 1.408019 2.089429 3.324490 2.072835 23 O 1.404555 2.258661 2.083180 2.067217 3.321269 21 22 23 21 H 0.000000 22 O 2.080450 0.000000 23 O 2.089014 2.332121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.790007 0.100711 -0.716557 2 6 0 -2.023130 1.272236 -0.270639 3 6 0 -1.117190 1.144266 0.713093 4 6 0 -2.380046 -1.138246 -0.391857 5 1 0 -3.687186 0.288499 -1.299352 6 1 0 -2.222467 2.215283 -0.770582 7 1 0 -0.504946 1.967810 1.076113 8 1 0 -2.910310 -2.035315 -0.694144 9 6 0 -1.109221 -1.336619 0.387557 10 1 0 -1.091591 -2.307764 0.911909 11 1 0 -0.263584 -1.364093 -0.339021 12 6 0 -0.905268 -0.183286 1.383578 13 1 0 0.099375 -0.220981 1.841699 14 1 0 -1.640508 -0.277899 2.212332 15 6 0 2.432799 -0.654137 0.555919 16 6 0 1.534283 0.176547 -1.383841 17 6 0 1.507902 1.170581 -0.480110 18 1 0 3.512255 -0.778611 0.700600 19 1 0 1.240318 0.042828 -2.402069 20 1 0 1.139867 2.174351 -0.440749 21 1 0 1.770729 -1.242393 1.213488 22 8 0 2.093900 0.755358 0.730970 23 8 0 2.113265 -0.977113 -0.830106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9714761 0.7459705 0.7069042 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.6448157240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.017875 0.005595 0.003708 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.552661911485E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9985 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 -0.000448420 0.000356107 0.000429447 2 6 0.001099230 0.000521268 -0.000191338 3 6 0.002224278 -0.002481674 -0.000128135 4 6 0.000236385 -0.001276568 -0.001359639 5 1 -0.000165916 0.000001772 -0.000022287 6 1 0.000221082 0.000123243 0.000190190 7 1 0.002703222 0.000125600 0.001149438 8 1 -0.000138698 -0.000190061 -0.000223909 9 6 0.000579591 0.000885256 0.000255623 10 1 0.001100911 -0.000165559 0.000234516 11 1 -0.000328596 0.000990193 0.000518937 12 6 0.000370213 -0.000471840 0.001085276 13 1 -0.000583264 0.001644877 0.000281589 14 1 -0.000985180 0.000019132 0.000854255 15 6 0.000555363 -0.001208735 -0.000345909 16 6 -0.001077491 0.000311474 -0.000708095 17 6 -0.002860136 -0.000786001 0.001061930 18 1 0.000054089 -0.000581196 0.000049785 19 1 0.000400373 0.000114991 -0.000012232 20 1 -0.002090286 0.000071950 -0.000842521 21 1 -0.001751431 0.000141056 -0.001213233 22 8 0.000790672 0.000449735 -0.001646111 23 8 0.000094009 0.001404980 0.000582424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860136 RMS 0.000973253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002553962 RMS 0.000576430 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00210 0.00308 0.00408 0.00571 Eigenvalues --- 0.00639 0.00810 0.00896 0.01056 0.01405 Eigenvalues --- 0.01512 0.01607 0.01796 0.01942 0.02128 Eigenvalues --- 0.02370 0.02465 0.02655 0.03277 0.03343 Eigenvalues --- 0.03375 0.03627 0.03860 0.04693 0.05368 Eigenvalues --- 0.05581 0.05764 0.06364 0.07228 0.07690 Eigenvalues --- 0.08166 0.08661 0.09850 0.10438 0.10702 Eigenvalues --- 0.10979 0.13372 0.14255 0.14810 0.20474 Eigenvalues --- 0.22161 0.23139 0.23438 0.23733 0.24350 Eigenvalues --- 0.24740 0.24968 0.25259 0.25685 0.26464 Eigenvalues --- 0.27305 0.27377 0.28035 0.31439 0.31682 Eigenvalues --- 0.32857 0.34633 0.38186 0.39839 0.41965 Eigenvalues --- 0.64184 0.65060 0.71244 Eigenvectors required to have negative eigenvalues: R18 D51 D48 D49 D50 1 -0.30775 -0.25074 0.24650 0.24625 0.24078 D62 R11 D66 A46 D46 1 0.21315 -0.18395 0.17870 0.16277 -0.15413 RFO step: Lambda0=1.762163113D-03 Lambda=-2.15929474D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.07421487 RMS(Int)= 0.00552533 Iteration 2 RMS(Cart)= 0.00609572 RMS(Int)= 0.00228853 Iteration 3 RMS(Cart)= 0.00007410 RMS(Int)= 0.00228772 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00228772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77694 -0.00061 0.00000 -0.00054 0.00021 2.77715 R2 2.54132 -0.00081 0.00000 -0.00545 -0.00467 2.53665 R3 2.05263 -0.00013 0.00000 -0.00065 -0.00065 2.05198 R4 2.53873 0.00053 0.00000 -0.00124 -0.00134 2.53739 R5 2.05191 -0.00015 0.00000 -0.00046 -0.00046 2.05146 R6 2.05698 -0.00079 0.00000 -0.00761 -0.00777 2.04922 R7 2.83890 0.00217 0.00000 0.01573 0.01234 2.85124 R8 5.44934 0.00255 0.00000 0.06034 0.05851 5.50785 R9 2.05041 -0.00017 0.00000 -0.00137 -0.00137 2.04904 R10 2.84203 0.00067 0.00000 0.00095 0.00097 2.84301 R11 5.03851 0.00116 0.00000 -0.05465 -0.05701 4.98150 R12 4.24618 0.00143 0.00000 0.08439 0.08562 4.33180 R13 2.08588 -0.00005 0.00000 -0.00271 -0.00271 2.08317 R14 2.10751 -0.00010 0.00000 0.00020 0.00020 2.10771 R15 2.90541 0.00115 0.00000 0.00382 0.00333 2.90874 R16 2.08779 0.00155 0.00000 0.00378 0.00310 2.09089 R17 2.10122 0.00009 0.00000 0.00191 0.00191 2.10313 R18 3.88722 0.00108 0.00000 -0.13332 -0.13239 3.75482 R19 2.07152 -0.00015 0.00000 0.00030 0.00030 2.07181 R20 2.08451 -0.00018 0.00000 -0.00748 -0.00452 2.07999 R21 2.75937 -0.00050 0.00000 -0.01224 -0.01257 2.74680 R22 2.75633 -0.00046 0.00000 0.00189 0.00320 2.75954 R23 2.53922 0.00124 0.00000 -0.00114 -0.00104 2.53818 R24 2.01864 0.00016 0.00000 -0.00050 -0.00050 2.01813 R25 2.65422 0.00049 0.00000 0.00743 0.00962 2.66384 R26 2.02170 -0.00038 0.00000 -0.01225 -0.00926 2.01244 R27 2.66077 -0.00163 0.00000 -0.01487 -0.01446 2.64631 A1 2.09685 0.00043 0.00000 -0.00287 -0.00309 2.09375 A2 2.04433 -0.00025 0.00000 0.00044 0.00053 2.04486 A3 2.14197 -0.00018 0.00000 0.00236 0.00248 2.14445 A4 2.09229 0.00031 0.00000 0.00512 0.00414 2.09643 A5 2.04528 -0.00027 0.00000 -0.00401 -0.00354 2.04174 A6 2.14560 -0.00004 0.00000 -0.00113 -0.00063 2.14497 A7 2.15487 0.00033 0.00000 0.00733 0.00870 2.16358 A8 2.10147 -0.00028 0.00000 -0.01234 -0.01166 2.08981 A9 1.88601 0.00076 0.00000 -0.03103 -0.02582 1.86019 A10 2.02683 -0.00006 0.00000 0.00508 0.00289 2.02972 A11 1.63516 -0.00010 0.00000 0.07399 0.06766 1.70282 A12 2.14772 -0.00028 0.00000 0.00270 0.00319 2.15091 A13 2.09930 0.00036 0.00000 -0.00602 -0.00709 2.09221 A14 2.03565 -0.00008 0.00000 0.00366 0.00416 2.03981 A15 1.82982 0.00085 0.00000 0.02595 0.02389 1.85371 A16 1.95599 -0.00003 0.00000 0.00203 0.00323 1.95922 A17 1.88214 -0.00016 0.00000 0.00015 -0.00065 1.88148 A18 1.92717 0.00003 0.00000 -0.00859 -0.00932 1.91785 A19 1.85012 -0.00006 0.00000 0.00258 0.00251 1.85262 A20 1.92850 0.00015 0.00000 0.01040 0.01005 1.93855 A21 1.91766 0.00006 0.00000 -0.00660 -0.00588 1.91179 A22 1.93377 -0.00038 0.00000 -0.01536 -0.01545 1.91831 A23 1.92143 -0.00001 0.00000 0.05148 0.04718 1.96861 A24 1.89080 0.00016 0.00000 -0.01563 -0.01355 1.87725 A25 1.94299 0.00031 0.00000 -0.01626 -0.01560 1.92739 A26 1.90848 -0.00013 0.00000 0.00182 0.00035 1.90883 A27 1.86431 0.00006 0.00000 -0.00607 -0.00306 1.86125 A28 2.25126 0.00120 0.00000 0.08252 0.06721 2.31847 A29 2.03958 -0.00007 0.00000 -0.00678 -0.00546 2.03412 A30 1.89899 -0.00046 0.00000 -0.01355 -0.01399 1.88499 A31 1.89231 -0.00001 0.00000 0.00791 0.00866 1.90097 A32 1.87969 0.00055 0.00000 0.01707 0.01691 1.89659 A33 1.89325 -0.00042 0.00000 -0.00508 -0.00553 1.88772 A34 1.85128 0.00047 0.00000 0.00110 -0.00012 1.85115 A35 2.38663 -0.00005 0.00000 0.00188 0.00200 2.38864 A36 1.92897 0.00011 0.00000 -0.00276 -0.00369 1.92528 A37 1.96754 -0.00006 0.00000 0.00054 0.00077 1.96831 A38 1.86441 0.00013 0.00000 0.01203 0.01338 1.87779 A39 1.24525 -0.00006 0.00000 0.02985 0.02955 1.27480 A40 1.59107 0.00030 0.00000 -0.08305 -0.08577 1.50530 A41 2.25052 -0.00021 0.00000 0.00961 0.00675 2.25727 A42 1.47097 0.00041 0.00000 -0.11144 -0.11415 1.35681 A43 2.38268 0.00035 0.00000 0.00401 0.00367 2.38636 A44 1.93068 -0.00044 0.00000 0.00189 0.00184 1.93252 A45 1.96949 0.00010 0.00000 -0.00657 -0.00657 1.96292 A46 1.98769 0.00007 0.00000 0.11563 0.10974 2.09743 A47 1.85265 0.00055 0.00000 0.00638 0.00761 1.86026 A48 1.85778 -0.00068 0.00000 -0.00477 -0.00418 1.85360 D1 -0.28177 0.00023 0.00000 -0.01741 -0.01881 -0.30058 D2 2.85492 0.00018 0.00000 -0.02194 -0.02315 2.83178 D3 2.85029 0.00018 0.00000 -0.02493 -0.02562 2.82467 D4 -0.29620 0.00013 0.00000 -0.02946 -0.02995 -0.32615 D5 3.13973 -0.00005 0.00000 -0.01331 -0.01266 3.12707 D6 -0.03775 0.00009 0.00000 -0.00158 -0.00186 -0.03960 D7 0.00822 0.00000 0.00000 -0.00534 -0.00543 0.00279 D8 3.11393 0.00014 0.00000 0.00639 0.00537 3.11930 D9 3.12163 -0.00015 0.00000 -0.01873 -0.01908 3.10255 D10 -0.02519 -0.00021 0.00000 -0.00198 -0.00019 -0.02538 D11 1.81878 0.00006 0.00000 0.06359 0.06111 1.87989 D12 -0.01477 -0.00010 0.00000 -0.01393 -0.01447 -0.02924 D13 3.12159 -0.00016 0.00000 0.00282 0.00442 3.12601 D14 -1.31762 0.00011 0.00000 0.06839 0.06572 -1.25190 D15 -1.38283 -0.00060 0.00000 0.11420 0.10898 -1.27385 D16 1.76379 -0.00054 0.00000 0.09815 0.09073 1.85452 D17 0.58530 -0.00039 0.00000 0.03332 0.03271 0.61801 D18 2.74220 -0.00027 0.00000 0.03796 0.03489 2.77710 D19 -1.50818 -0.00011 0.00000 0.05015 0.04953 -1.45866 D20 -2.56115 -0.00045 0.00000 0.04890 0.05020 -2.51095 D21 -0.40425 -0.00033 0.00000 0.05354 0.05239 -0.35186 D22 1.62855 -0.00017 0.00000 0.06573 0.06702 1.69557 D23 -1.39486 -0.00115 0.00000 0.02529 0.02246 -1.37239 D24 0.76204 -0.00103 0.00000 0.02993 0.02465 0.78669 D25 2.79485 -0.00087 0.00000 0.04213 0.03928 2.83413 D26 -0.99109 -0.00022 0.00000 -0.11406 -0.11436 -1.10545 D27 1.35230 0.00013 0.00000 -0.10915 -0.10893 1.24337 D28 -2.94533 0.00013 0.00000 -0.09002 -0.08982 -3.03515 D29 1.16743 -0.00034 0.00000 -0.10451 -0.10573 1.06170 D30 -2.77238 0.00001 0.00000 -0.09960 -0.10029 -2.87266 D31 -0.78681 0.00001 0.00000 -0.08047 -0.08118 -0.86800 D32 2.75317 -0.00017 0.00000 0.04446 0.04543 2.79860 D33 -1.50028 -0.00036 0.00000 0.04882 0.04989 -1.45039 D34 0.59512 -0.00037 0.00000 0.03584 0.03697 0.63209 D35 -0.42207 -0.00005 0.00000 0.05545 0.05556 -0.36652 D36 1.60767 -0.00024 0.00000 0.05981 0.06002 1.66768 D37 -2.58013 -0.00024 0.00000 0.04683 0.04710 -2.53303 D38 2.26726 0.00023 0.00000 -0.11501 -0.11530 2.15196 D39 -0.83051 0.00082 0.00000 -0.04954 -0.05069 -0.88120 D40 -2.97497 0.00089 0.00000 -0.09328 -0.08918 -3.06415 D41 1.25237 0.00070 0.00000 -0.07715 -0.07638 1.17598 D42 -3.00438 0.00073 0.00000 -0.05343 -0.05529 -3.05966 D43 1.13435 0.00079 0.00000 -0.09716 -0.09377 1.04058 D44 -0.92150 0.00061 0.00000 -0.08103 -0.08098 -1.00248 D45 1.24338 0.00068 0.00000 -0.05877 -0.06075 1.18264 D46 -0.90107 0.00074 0.00000 -0.10251 -0.09924 -1.00031 D47 -2.95692 0.00056 0.00000 -0.08637 -0.08644 -3.04337 D48 -1.84975 0.00119 0.00000 0.22828 0.23274 -1.61701 D49 0.30177 0.00091 0.00000 0.23377 0.23528 0.53705 D50 2.38413 0.00098 0.00000 0.22303 0.22519 2.60932 D51 1.60689 -0.00066 0.00000 -0.25807 -0.26084 1.34605 D52 2.45956 -0.00030 0.00000 -0.00052 0.00069 2.46025 D53 0.31730 -0.00009 0.00000 0.00843 0.00950 0.32679 D54 -1.67922 -0.00071 0.00000 0.00096 0.00378 -1.67543 D55 2.11041 -0.00013 0.00000 -0.01785 -0.01690 2.09351 D56 -1.94637 -0.00015 0.00000 -0.02380 -0.02173 -1.96810 D57 0.07790 -0.00014 0.00000 -0.02099 -0.02006 0.05784 D58 -2.10304 0.00049 0.00000 0.02372 0.02338 -2.07967 D59 1.94904 0.00087 0.00000 0.03030 0.02812 1.97716 D60 -0.06604 0.00020 0.00000 0.01241 0.01127 -0.05477 D61 1.46690 -0.00023 0.00000 0.11404 0.11503 1.58193 D62 1.43575 -0.00007 0.00000 0.17407 0.17623 1.61198 D63 0.06363 -0.00033 0.00000 0.05773 0.05740 0.12103 D64 -3.10866 0.00000 0.00000 0.02622 0.02476 -3.08390 D65 -1.68614 -0.00025 0.00000 0.07169 0.07391 -1.61223 D66 -1.71729 -0.00008 0.00000 0.13172 0.13511 -1.58218 D67 -3.08941 -0.00034 0.00000 0.01538 0.01629 -3.07312 D68 0.02148 -0.00001 0.00000 -0.01613 -0.01635 0.00513 D69 0.02943 -0.00012 0.00000 0.00172 0.00258 0.03201 D70 -3.12067 -0.00013 0.00000 -0.02972 -0.02789 3.13463 D71 1.83031 0.00033 0.00000 0.00285 0.00381 1.83412 D72 2.19879 -0.00001 0.00000 -0.01131 -0.01064 2.18815 D73 -0.06296 0.00013 0.00000 0.02312 0.02267 -0.04030 D74 3.05571 0.00038 0.00000 -0.00025 -0.00138 3.05433 Item Value Threshold Converged? Maximum Force 0.002554 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.301837 0.001800 NO RMS Displacement 0.079064 0.001200 NO Predicted change in Energy= 2.580545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130438 0.066273 0.244231 2 6 0 -1.057828 -0.997221 0.654927 3 6 0 -2.038974 -0.733610 1.532871 4 6 0 -0.449279 1.352776 0.456649 5 1 0 0.805606 -0.241252 -0.212221 6 1 0 -0.911036 -1.977146 0.211429 7 1 0 -2.777784 -1.460415 1.851986 8 1 0 0.200063 2.178305 0.187259 9 6 0 -1.778045 1.704368 1.068324 10 1 0 -1.782942 2.717834 1.501998 11 1 0 -2.537780 1.712705 0.251780 12 6 0 -2.165217 0.650142 2.120921 13 1 0 -3.176618 0.855789 2.519686 14 1 0 -1.463796 0.714028 2.982628 15 6 0 -5.431120 1.107730 1.032477 16 6 0 -4.465434 0.264659 -0.871475 17 6 0 -4.530882 -0.736869 0.021107 18 1 0 -6.514571 1.246387 1.126844 19 1 0 -4.138042 0.389188 -1.880347 20 1 0 -4.200670 -1.747725 0.077882 21 1 0 -4.799268 1.683416 1.725914 22 8 0 -5.142492 -0.306384 1.205016 23 8 0 -5.028491 1.438796 -0.331603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469606 0.000000 3 C 2.437810 1.342730 0.000000 4 C 1.342338 2.435596 2.835206 0.000000 5 H 1.085863 2.189936 3.373336 2.136129 0.000000 6 H 2.187686 1.085584 2.136547 3.370717 2.477835 7 H 3.453128 2.146101 1.084399 3.909341 4.311380 8 H 2.138494 3.447458 3.911931 1.084303 2.525970 9 C 2.465177 2.826339 2.495521 1.504454 3.478575 10 H 3.368015 3.878782 3.461065 2.175959 4.288976 11 H 2.916521 3.113918 2.806147 2.129169 3.900189 12 C 2.828992 2.467641 1.508811 2.491574 3.881227 13 H 3.883329 3.376425 2.189573 3.455647 4.952264 14 H 3.113881 2.917426 2.127975 2.796036 4.033585 15 C 5.459231 4.868167 3.891990 5.020993 6.501214 16 C 4.480664 3.941322 3.558811 4.367770 5.336143 17 C 4.478697 3.540002 2.914627 4.606061 5.364530 18 H 6.552009 5.918828 4.910826 6.103134 7.588883 19 H 4.547416 4.223442 4.161349 4.471803 5.255450 20 H 4.459266 3.282331 2.796132 4.881547 5.236069 21 H 5.158345 4.725590 3.674032 4.543431 6.235009 22 O 5.116901 4.179035 3.149895 5.033797 6.114955 23 O 5.119212 4.761679 4.139182 4.647356 6.072355 6 7 8 9 10 6 H 0.000000 7 H 2.538343 0.000000 8 H 4.301499 4.987902 0.000000 9 C 3.878082 3.410200 2.216709 0.000000 10 H 4.946577 4.309289 2.439659 1.102366 0.000000 11 H 4.032732 3.561875 2.777900 1.115353 1.772882 12 C 3.481633 2.214049 3.415974 1.539239 2.191929 13 H 4.299585 2.443296 4.311755 2.186903 2.538746 14 H 3.902244 2.780848 3.567439 2.178093 2.511844 15 C 5.533691 3.782481 5.794027 3.701652 4.015232 16 C 4.339598 3.638858 5.152652 3.613536 4.341337 17 C 3.831161 2.636094 5.559468 3.825495 4.656091 18 H 6.529069 4.670780 6.843799 4.758976 4.969326 19 H 4.515377 4.381969 5.127873 3.999243 4.733851 20 H 3.300327 2.292291 5.898485 4.332094 5.273967 21 H 5.550832 3.739782 5.254111 3.092031 3.196620 22 O 4.656596 2.709650 5.979331 3.921902 4.529975 23 O 5.377451 4.270734 5.306021 3.549045 3.941017 11 12 13 14 15 11 H 0.000000 12 C 2.182093 0.000000 13 H 2.507153 1.106452 0.000000 14 H 3.099731 1.112930 1.779936 0.000000 15 C 3.057270 3.472783 2.712572 4.438215 0.000000 16 C 2.659772 3.793946 3.675657 4.905698 2.295289 17 C 3.166398 3.453894 3.257835 4.503635 2.288196 18 H 4.098542 4.501174 3.637925 5.407186 1.096355 19 H 2.976323 4.468812 4.527951 5.559284 3.266940 20 H 3.843178 3.750579 3.713404 4.689163 3.252519 21 H 2.699677 2.856906 1.986966 3.693835 1.100685 22 O 3.430729 3.258525 2.635083 4.211169 1.453546 23 O 2.572742 3.851647 3.449518 4.921023 1.460284 16 17 18 19 20 16 C 0.000000 17 C 1.343147 0.000000 18 H 3.025894 3.015125 0.000000 19 H 1.067949 2.244517 3.927580 0.000000 20 H 2.240774 1.064938 3.926724 2.899135 0.000000 21 H 2.978381 2.972571 1.868727 3.888106 3.853188 22 O 2.257502 1.400366 2.073598 3.318465 2.057893 23 O 1.409643 2.259544 2.091058 2.072000 3.317662 21 22 23 21 H 0.000000 22 O 2.085292 0.000000 23 O 2.084649 2.328057 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.810651 0.234194 -0.697016 2 6 0 -1.963234 1.317034 -0.178285 3 6 0 -1.063954 1.065442 0.786558 4 6 0 -2.471663 -1.046000 -0.477783 5 1 0 -3.707509 0.522102 -1.237249 6 1 0 -2.098482 2.301136 -0.616171 7 1 0 -0.384093 1.807917 1.189595 8 1 0 -3.064105 -1.885405 -0.824375 9 6 0 -1.197801 -1.369034 0.254545 10 1 0 -1.201633 -2.390856 0.668157 11 1 0 -0.362395 -1.336361 -0.483724 12 6 0 -0.949866 -0.325915 1.358939 13 1 0 0.024197 -0.508447 1.850996 14 1 0 -1.729272 -0.429907 2.146545 15 6 0 2.419735 -0.658446 0.587295 16 6 0 1.616479 0.194510 -1.386432 17 6 0 1.561694 1.178367 -0.473707 18 1 0 3.492857 -0.765317 0.784736 19 1 0 1.393049 0.081356 -2.424599 20 1 0 1.194319 2.177028 -0.431198 21 1 0 1.742799 -1.268130 1.204992 22 8 0 2.069147 0.742016 0.756380 23 8 0 2.162833 -0.972771 -0.815428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766827 0.7316504 0.6945962 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7084322008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 -0.029384 0.005383 0.009043 Ang= -3.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.547158321694E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9985 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 0.000732598 -0.002280550 0.000512460 2 6 0.001304221 -0.000950961 -0.001009320 3 6 -0.000637025 0.003779618 0.001119591 4 6 -0.000225311 0.001656534 -0.000651139 5 1 -0.000073830 -0.000110616 -0.000302404 6 1 0.000255406 -0.000263331 0.000284608 7 1 0.001832269 -0.001171257 0.002235812 8 1 -0.000236676 0.000100446 -0.000654877 9 6 0.000508117 0.000160449 -0.000174929 10 1 0.000976615 -0.000181338 0.000796161 11 1 -0.000781418 0.001319170 0.000626225 12 6 0.001737459 -0.000382550 0.000090908 13 1 0.000643793 -0.002275328 -0.001202380 14 1 -0.001489651 0.000670190 0.001035700 15 6 -0.000982681 0.001999530 -0.002366071 16 6 -0.003841731 0.003300835 -0.001293954 17 6 0.000660737 -0.000141073 -0.001277447 18 1 -0.000348177 0.000650477 -0.000680018 19 1 0.000948116 0.000506945 0.000422336 20 1 -0.001135233 -0.002885761 -0.001482874 21 1 -0.000321796 -0.000352938 -0.000056795 22 8 -0.000623142 -0.001672723 0.003995892 23 8 0.001097343 -0.001475770 0.000032514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995892 RMS 0.001398076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002684782 RMS 0.000710725 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00070 0.00280 0.00315 0.00403 0.00571 Eigenvalues --- 0.00653 0.00829 0.00896 0.01069 0.01423 Eigenvalues --- 0.01535 0.01635 0.01804 0.01947 0.02137 Eigenvalues --- 0.02389 0.02506 0.02660 0.03277 0.03352 Eigenvalues --- 0.03383 0.03634 0.03857 0.04695 0.05392 Eigenvalues --- 0.05574 0.05766 0.06380 0.07235 0.07688 Eigenvalues --- 0.08121 0.08667 0.09858 0.10438 0.10704 Eigenvalues --- 0.10979 0.13352 0.14252 0.14766 0.20525 Eigenvalues --- 0.22097 0.23151 0.23505 0.23858 0.24407 Eigenvalues --- 0.24752 0.25035 0.25276 0.25724 0.26467 Eigenvalues --- 0.27317 0.27371 0.28030 0.31466 0.31720 Eigenvalues --- 0.32923 0.34642 0.38164 0.39831 0.41962 Eigenvalues --- 0.64147 0.65071 0.71249 Eigenvectors required to have negative eigenvalues: R18 D66 D62 D51 A46 1 0.47023 -0.22667 -0.22564 0.21345 -0.21205 D50 D49 D48 D26 R11 1 -0.19982 -0.19895 -0.19093 0.17089 0.16184 RFO step: Lambda0=5.584733178D-04 Lambda=-1.89546989D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05487432 RMS(Int)= 0.00236872 Iteration 2 RMS(Cart)= 0.00264507 RMS(Int)= 0.00061715 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00061713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77715 -0.00016 0.00000 -0.00106 -0.00081 2.77634 R2 2.53665 0.00230 0.00000 0.00246 0.00278 2.53943 R3 2.05198 0.00009 0.00000 0.00014 0.00014 2.05212 R4 2.53739 0.00180 0.00000 0.00185 0.00174 2.53913 R5 2.05146 0.00016 0.00000 -0.00016 -0.00016 2.05129 R6 2.04922 0.00084 0.00000 0.00100 0.00112 2.05034 R7 2.85124 -0.00063 0.00000 -0.01172 -0.01301 2.83823 R8 5.50785 0.00167 0.00000 0.00377 0.00294 5.51079 R9 2.04904 0.00010 0.00000 0.00047 0.00047 2.04951 R10 2.84301 0.00081 0.00000 0.00102 0.00109 2.84409 R11 4.98150 0.00100 0.00000 0.02278 0.02164 5.00314 R12 4.33180 0.00138 0.00000 0.17343 0.17424 4.50605 R13 2.08317 0.00014 0.00000 0.00133 0.00133 2.08450 R14 2.10771 0.00008 0.00000 0.00009 0.00009 2.10780 R15 2.90874 0.00073 0.00000 0.00012 -0.00002 2.90872 R16 2.09089 -0.00017 0.00000 -0.00732 -0.00718 2.08371 R17 2.10313 -0.00010 0.00000 0.00152 0.00152 2.10465 R18 3.75482 0.00157 0.00000 -0.17586 -0.17550 3.57932 R19 2.07181 0.00037 0.00000 -0.00059 -0.00059 2.07122 R20 2.07999 0.00028 0.00000 0.00654 0.00758 2.08757 R21 2.74680 0.00200 0.00000 0.01031 0.01063 2.75744 R22 2.75954 -0.00080 0.00000 -0.00218 -0.00219 2.75735 R23 2.53818 0.00268 0.00000 0.00278 0.00299 2.54118 R24 2.01813 -0.00005 0.00000 0.00047 0.00047 2.01860 R25 2.66384 -0.00214 0.00000 -0.00446 -0.00413 2.65971 R26 2.01244 0.00233 0.00000 0.00753 0.00863 2.02108 R27 2.64631 0.00224 0.00000 0.00998 0.01023 2.65654 A1 2.09375 -0.00007 0.00000 0.00276 0.00245 2.09620 A2 2.04486 -0.00006 0.00000 -0.00051 -0.00040 2.04446 A3 2.14445 0.00013 0.00000 -0.00205 -0.00193 2.14252 A4 2.09643 0.00007 0.00000 -0.00081 -0.00153 2.09491 A5 2.04174 0.00001 0.00000 0.00108 0.00140 2.04314 A6 2.14497 -0.00008 0.00000 -0.00037 -0.00004 2.14493 A7 2.16358 -0.00054 0.00000 -0.01150 -0.01055 2.15302 A8 2.08981 0.00009 0.00000 0.00360 0.00430 2.09411 A9 1.86019 0.00025 0.00000 -0.05162 -0.05128 1.80891 A10 2.02972 0.00046 0.00000 0.00792 0.00626 2.03598 A11 1.70282 0.00035 0.00000 0.04521 0.04433 1.74715 A12 2.15091 0.00011 0.00000 -0.00318 -0.00296 2.14795 A13 2.09221 -0.00020 0.00000 0.00752 0.00703 2.09924 A14 2.03981 0.00009 0.00000 -0.00415 -0.00392 2.03589 A15 1.85371 0.00056 0.00000 -0.03436 -0.03524 1.81848 A16 1.95922 0.00004 0.00000 -0.00589 -0.00539 1.95382 A17 1.88148 0.00017 0.00000 0.00382 0.00361 1.88509 A18 1.91785 0.00020 0.00000 0.00831 0.00784 1.92570 A19 1.85262 -0.00006 0.00000 0.00045 0.00038 1.85301 A20 1.93855 -0.00006 0.00000 -0.00484 -0.00487 1.93368 A21 1.91179 -0.00030 0.00000 -0.00188 -0.00162 1.91017 A22 1.91831 0.00050 0.00000 0.01101 0.01058 1.92889 A23 1.96861 -0.00056 0.00000 -0.01486 -0.01621 1.95240 A24 1.87725 0.00010 0.00000 0.00182 0.00244 1.87969 A25 1.92739 0.00009 0.00000 0.01452 0.01540 1.94279 A26 1.90883 -0.00012 0.00000 -0.00216 -0.00239 1.90644 A27 1.86125 -0.00003 0.00000 -0.01122 -0.01082 1.85043 A28 2.31847 -0.00016 0.00000 0.00206 0.00002 2.31848 A29 2.03412 0.00053 0.00000 0.00447 0.00459 2.03871 A30 1.88499 0.00043 0.00000 0.00692 0.00666 1.89165 A31 1.90097 -0.00060 0.00000 -0.00353 -0.00342 1.89754 A32 1.89659 -0.00147 0.00000 -0.00838 -0.00796 1.88863 A33 1.88772 -0.00002 0.00000 0.00086 0.00074 1.88846 A34 1.85115 0.00122 0.00000 -0.00081 -0.00113 1.85002 A35 2.38864 0.00006 0.00000 -0.00292 -0.00306 2.38558 A36 1.92528 0.00043 0.00000 0.00471 0.00496 1.93024 A37 1.96831 -0.00047 0.00000 -0.00165 -0.00176 1.96655 A38 1.87779 -0.00009 0.00000 -0.01842 -0.01745 1.86034 A39 1.27480 0.00048 0.00000 0.05087 0.05043 1.32523 A40 1.50530 0.00005 0.00000 -0.03818 -0.03953 1.46578 A41 2.25727 -0.00005 0.00000 -0.02113 -0.02239 2.23488 A42 1.35681 0.00014 0.00000 -0.06461 -0.06584 1.29097 A43 2.38636 0.00018 0.00000 -0.00123 -0.00131 2.38505 A44 1.93252 -0.00033 0.00000 -0.00459 -0.00512 1.92740 A45 1.96292 0.00017 0.00000 0.00599 0.00658 1.96950 A46 2.09743 0.00085 0.00000 0.09910 0.09843 2.19585 A47 1.86026 -0.00176 0.00000 -0.00218 -0.00175 1.85851 A48 1.85360 0.00045 0.00000 0.00221 0.00227 1.85586 D1 -0.30058 0.00044 0.00000 0.01586 0.01555 -0.28503 D2 2.83178 0.00048 0.00000 0.00364 0.00336 2.83514 D3 2.82467 0.00036 0.00000 0.02901 0.02888 2.85356 D4 -0.32615 0.00040 0.00000 0.01679 0.01670 -0.30945 D5 3.12707 -0.00010 0.00000 0.01781 0.01801 -3.13810 D6 -0.03960 0.00012 0.00000 0.02679 0.02674 -0.01287 D7 0.00279 -0.00001 0.00000 0.00386 0.00388 0.00667 D8 3.11930 0.00021 0.00000 0.01284 0.01261 3.13191 D9 3.10255 0.00017 0.00000 -0.02751 -0.02767 3.07488 D10 -0.02538 -0.00031 0.00000 -0.02899 -0.02859 -0.05397 D11 1.87989 0.00035 0.00000 -0.00669 -0.00713 1.87277 D12 -0.02924 0.00013 0.00000 -0.01455 -0.01476 -0.04400 D13 3.12601 -0.00035 0.00000 -0.01603 -0.01568 3.11033 D14 -1.25190 0.00030 0.00000 0.00627 0.00579 -1.24611 D15 -1.27385 -0.00005 0.00000 0.07359 0.07145 -1.20240 D16 1.85452 0.00041 0.00000 0.07499 0.07233 1.92685 D17 0.61801 -0.00008 0.00000 0.00336 0.00321 0.62122 D18 2.77710 0.00001 0.00000 0.01981 0.01940 2.79650 D19 -1.45866 -0.00028 0.00000 -0.00130 -0.00139 -1.46004 D20 -2.51095 -0.00052 0.00000 0.00214 0.00248 -2.50847 D21 -0.35186 -0.00043 0.00000 0.01859 0.01867 -0.33319 D22 1.69557 -0.00071 0.00000 -0.00252 -0.00212 1.69345 D23 -1.37239 -0.00066 0.00000 0.03390 0.03364 -1.33876 D24 0.78669 -0.00057 0.00000 0.05036 0.04983 0.83653 D25 2.83413 -0.00085 0.00000 0.02924 0.02904 2.86317 D26 -1.10545 -0.00074 0.00000 -0.09336 -0.09273 -1.19818 D27 1.24337 -0.00047 0.00000 -0.08517 -0.08466 1.15871 D28 -3.03515 -0.00041 0.00000 -0.07566 -0.07529 -3.11044 D29 1.06170 -0.00040 0.00000 -0.08776 -0.08790 0.97381 D30 -2.87266 -0.00013 0.00000 -0.07957 -0.07983 -2.95249 D31 -0.86800 -0.00007 0.00000 -0.07006 -0.07046 -0.93846 D32 2.79860 -0.00066 0.00000 -0.05711 -0.05684 2.74176 D33 -1.45039 -0.00060 0.00000 -0.05753 -0.05719 -1.50758 D34 0.63209 -0.00075 0.00000 -0.05278 -0.05244 0.57965 D35 -0.36652 -0.00045 0.00000 -0.04869 -0.04865 -0.41517 D36 1.66768 -0.00040 0.00000 -0.04911 -0.04901 1.61868 D37 -2.53303 -0.00054 0.00000 -0.04436 -0.04426 -2.57729 D38 2.15196 0.00042 0.00000 -0.07795 -0.07733 2.07463 D39 -0.88120 0.00050 0.00000 0.03608 0.03599 -0.84521 D40 -3.06415 0.00079 0.00000 0.03704 0.03818 -3.02597 D41 1.17598 0.00085 0.00000 0.04349 0.04380 1.21978 D42 -3.05966 0.00035 0.00000 0.04108 0.04074 -3.01892 D43 1.04058 0.00065 0.00000 0.04204 0.04293 1.08351 D44 -1.00248 0.00070 0.00000 0.04850 0.04856 -0.95393 D45 1.18264 0.00064 0.00000 0.04456 0.04413 1.22677 D46 -1.00031 0.00094 0.00000 0.04552 0.04632 -0.95399 D47 -3.04337 0.00099 0.00000 0.05198 0.05195 -2.99142 D48 -1.61701 -0.00027 0.00000 0.07884 0.08046 -1.53655 D49 0.53705 0.00005 0.00000 0.09332 0.09392 0.63098 D50 2.60932 -0.00006 0.00000 0.09204 0.09298 2.70230 D51 1.34605 0.00108 0.00000 -0.12648 -0.12604 1.22001 D52 2.46025 0.00067 0.00000 0.04055 0.04098 2.50123 D53 0.32679 0.00090 0.00000 0.03492 0.03529 0.36209 D54 -1.67543 0.00023 0.00000 0.03976 0.04033 -1.63510 D55 2.09351 -0.00007 0.00000 0.01007 0.01033 2.10384 D56 -1.96810 -0.00010 0.00000 0.01471 0.01520 -1.95290 D57 0.05784 -0.00021 0.00000 0.01121 0.01164 0.06948 D58 -2.07967 -0.00045 0.00000 -0.01228 -0.01225 -2.09191 D59 1.97716 -0.00070 0.00000 -0.01608 -0.01620 1.96096 D60 -0.05477 0.00039 0.00000 -0.00637 -0.00676 -0.06153 D61 1.58193 -0.00021 0.00000 0.05636 0.05689 1.63882 D62 1.61198 -0.00019 0.00000 0.10415 0.10390 1.71589 D63 0.12103 -0.00086 0.00000 0.00073 0.00095 0.12198 D64 -3.08390 -0.00029 0.00000 0.00480 0.00459 -3.07931 D65 -1.61223 0.00054 0.00000 0.06026 0.06107 -1.55116 D66 -1.58218 0.00056 0.00000 0.10805 0.10808 -1.47410 D67 -3.07312 -0.00012 0.00000 0.00464 0.00512 -3.06800 D68 0.00513 0.00045 0.00000 0.00870 0.00876 0.01389 D69 0.03201 -0.00054 0.00000 -0.00107 -0.00086 0.03116 D70 3.13463 0.00002 0.00000 0.00173 0.00215 3.13678 D71 1.83412 -0.00019 0.00000 -0.04671 -0.04592 1.78820 D72 2.18815 -0.00012 0.00000 -0.05513 -0.05494 2.13321 D73 -0.04030 -0.00010 0.00000 -0.01241 -0.01269 -0.05298 D74 3.05433 0.00033 0.00000 -0.00958 -0.01017 3.04416 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.212957 0.001800 NO RMS Displacement 0.055148 0.001200 NO Predicted change in Energy=-6.216481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173859 0.044517 0.235421 2 6 0 -1.101774 -0.997987 0.694380 3 6 0 -2.073534 -0.694596 1.571323 4 6 0 -0.474329 1.341681 0.416829 5 1 0 0.743952 -0.284749 -0.242561 6 1 0 -0.971976 -1.992411 0.278955 7 1 0 -2.823891 -1.405992 1.900091 8 1 0 0.173241 2.149804 0.094574 9 6 0 -1.768948 1.735804 1.075419 10 1 0 -1.715774 2.744663 1.518291 11 1 0 -2.556337 1.783848 0.286858 12 6 0 -2.168528 0.694008 2.135715 13 1 0 -3.170691 0.903117 2.545324 14 1 0 -1.464973 0.758415 2.996684 15 6 0 -5.404816 1.048824 1.047289 16 6 0 -4.429610 0.287940 -0.885348 17 6 0 -4.501252 -0.757890 -0.043084 18 1 0 -6.486146 1.201767 1.140256 19 1 0 -4.093440 0.459429 -1.884662 20 1 0 -4.167944 -1.774100 -0.034810 21 1 0 -4.762396 1.579268 1.772739 22 8 0 -5.131198 -0.380368 1.155608 23 8 0 -4.990816 1.436784 -0.297011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469178 0.000000 3 C 2.437148 1.343650 0.000000 4 C 1.343810 2.438190 2.834915 0.000000 5 H 1.085938 2.189354 3.375852 2.136417 0.000000 6 H 2.188142 1.085498 2.137281 3.373846 2.476388 7 H 3.449314 2.141470 1.084991 3.907712 4.310179 8 H 2.138351 3.448770 3.914000 1.084553 2.523176 9 C 2.471913 2.839705 2.499108 1.505029 3.483443 10 H 3.363635 3.881141 3.458224 2.173192 4.281143 11 H 2.950274 3.165507 2.832955 2.132408 3.930812 12 C 2.830487 2.465413 1.501927 2.498872 3.885447 13 H 3.879929 3.364611 2.169128 3.463120 4.950531 14 H 3.130686 2.918470 2.124439 2.824398 4.057123 15 C 5.388011 4.778090 3.796256 4.979252 6.422575 16 C 4.407584 3.901749 3.542839 4.295380 5.244701 17 C 4.409960 3.486825 2.916184 4.564628 5.270276 18 H 6.480966 5.833454 4.822153 6.056804 7.509742 19 H 4.475490 4.210176 4.166008 4.378721 5.162427 20 H 4.396943 3.245839 2.851586 4.853336 5.136930 21 H 5.076759 4.604917 3.527181 4.503606 6.152712 22 O 5.059889 4.102493 3.101752 5.019729 6.039984 23 O 5.042317 4.694211 4.067430 4.573540 5.987838 6 7 8 9 10 6 H 0.000000 7 H 2.530130 0.000000 8 H 4.301565 4.988624 0.000000 9 C 3.894754 3.415241 2.214847 0.000000 10 H 4.952683 4.312961 2.439099 1.103068 0.000000 11 H 4.095168 3.584576 2.760705 1.115401 1.773736 12 C 3.477951 2.212469 3.430667 1.539230 2.188923 13 H 4.284257 2.422515 4.329236 2.195193 2.561810 14 H 3.898222 2.780976 3.611363 2.176913 2.488720 15 C 5.430425 3.662590 5.764940 3.700306 4.087388 16 C 4.302423 3.634063 5.060930 3.608329 4.379255 17 C 3.752805 2.647547 5.506770 3.864589 4.739690 18 H 6.430450 4.559592 6.807324 4.747774 5.027911 19 H 4.520653 4.406349 4.997930 3.974226 4.738742 20 H 3.218746 2.384497 5.853174 4.393998 5.370706 21 H 5.418078 3.561713 5.244260 3.077579 3.271819 22 O 4.546024 2.632457 5.971987 3.973580 4.643542 23 O 5.314339 4.195736 5.227735 3.514742 3.966330 11 12 13 14 15 11 H 0.000000 12 C 2.180921 0.000000 13 H 2.500757 1.102650 0.000000 14 H 3.096086 1.113735 1.770351 0.000000 15 C 3.038478 3.432801 2.693817 4.405320 0.000000 16 C 2.668512 3.795288 3.705783 4.907198 2.294572 17 C 3.217450 3.506676 3.350999 4.556134 2.295552 18 H 4.063312 4.459886 3.613260 5.371692 1.096043 19 H 2.971913 4.463602 4.546768 5.552096 3.265491 20 H 3.919151 3.847129 3.849558 4.786402 3.266449 21 H 2.667657 2.764704 1.894094 3.611765 1.104695 22 O 3.473970 3.300350 2.724377 4.257652 1.459173 23 O 2.527458 3.799366 3.417093 4.872390 1.459128 16 17 18 19 20 16 C 0.000000 17 C 1.344732 0.000000 18 H 3.027787 3.029910 0.000000 19 H 1.068198 2.244903 3.927625 0.000000 20 H 2.245862 1.069507 3.951029 2.901062 0.000000 21 H 2.973837 2.971148 1.874529 3.883056 3.855605 22 O 2.259284 1.405780 2.083091 3.320458 2.070615 23 O 1.407456 2.262907 2.087339 2.069092 3.325003 21 22 23 21 H 0.000000 22 O 2.087352 0.000000 23 O 2.087186 2.330633 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.759682 0.303060 -0.704711 2 6 0 -1.902108 1.343416 -0.121008 3 6 0 -1.018545 1.025464 0.840042 4 6 0 -2.455413 -0.994799 -0.534981 5 1 0 -3.630366 0.634341 -1.262764 6 1 0 -2.007428 2.349117 -0.515696 7 1 0 -0.318382 1.736627 1.265748 8 1 0 -3.052222 -1.801303 -0.946839 9 6 0 -1.226976 -1.391288 0.238873 10 1 0 -1.306171 -2.415071 0.641807 11 1 0 -0.363192 -1.401149 -0.466747 12 6 0 -0.955691 -0.379653 1.366805 13 1 0 0.003611 -0.587309 1.869255 14 1 0 -1.741344 -0.483333 2.149368 15 6 0 2.379954 -0.649387 0.602059 16 6 0 1.591269 0.160990 -1.394519 17 6 0 1.558305 1.179036 -0.516566 18 1 0 3.448972 -0.789144 0.799490 19 1 0 1.360984 0.017989 -2.427750 20 1 0 1.207343 2.189296 -0.509944 21 1 0 1.677329 -1.213346 1.241292 22 8 0 2.070707 0.771127 0.727329 23 8 0 2.111067 -0.998347 -0.788977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487151 0.7462341 0.7081149 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2822637443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005691 0.000057 0.005757 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.552653475578E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9985 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 0.000063213 -0.000605416 0.000371561 2 6 0.000606027 0.000179692 -0.000981376 3 6 0.001553524 -0.000846116 -0.001502748 4 6 0.000010799 -0.000274487 0.000516513 5 1 -0.000075592 -0.000026651 -0.000288500 6 1 0.000224853 -0.000130198 0.000202442 7 1 0.001406162 -0.000939542 0.002825025 8 1 -0.000264023 0.000044289 -0.000587665 9 6 -0.000129512 -0.000303351 -0.000605487 10 1 0.000831744 -0.000221871 0.000550443 11 1 -0.000371773 0.001201321 0.000383200 12 6 0.003044960 0.001169044 0.001952407 13 1 -0.001712208 0.000453322 -0.000996465 14 1 -0.000887820 0.000561609 0.000781525 15 6 0.000839812 -0.000764370 -0.001392012 16 6 -0.002885799 0.000645737 -0.000449636 17 6 -0.000706353 0.001553864 0.000200319 18 1 -0.000034856 -0.000047126 -0.000277490 19 1 0.001001163 0.000382781 0.000433850 20 1 -0.002192021 -0.000058826 -0.001066438 21 1 -0.001292376 -0.000951787 -0.000951057 22 8 0.000207558 -0.000102358 0.000633286 23 8 0.000762519 -0.000919560 0.000248302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044960 RMS 0.001010915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965496 RMS 0.000513689 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00194 0.00292 0.00389 0.00565 Eigenvalues --- 0.00689 0.00830 0.00894 0.01069 0.01431 Eigenvalues --- 0.01544 0.01639 0.01812 0.01947 0.02134 Eigenvalues --- 0.02395 0.02525 0.02676 0.03279 0.03357 Eigenvalues --- 0.03393 0.03637 0.03865 0.04695 0.05481 Eigenvalues --- 0.05573 0.05773 0.06383 0.07231 0.07692 Eigenvalues --- 0.08127 0.08676 0.09890 0.10441 0.10705 Eigenvalues --- 0.10984 0.13332 0.14284 0.14816 0.20558 Eigenvalues --- 0.22217 0.23171 0.23537 0.23953 0.24450 Eigenvalues --- 0.24762 0.25084 0.25298 0.25776 0.26470 Eigenvalues --- 0.27323 0.27374 0.28039 0.31480 0.31748 Eigenvalues --- 0.32977 0.34715 0.38228 0.39837 0.41981 Eigenvalues --- 0.64221 0.65089 0.71274 Eigenvectors required to have negative eigenvalues: R18 R12 D51 D48 D49 1 -0.34763 0.34150 -0.32447 0.26338 0.26025 D50 D66 D62 A46 D26 1 0.25678 0.20225 0.19830 0.18562 -0.16998 RFO step: Lambda0=4.965593119D-04 Lambda=-2.07378284D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.04919299 RMS(Int)= 0.00207852 Iteration 2 RMS(Cart)= 0.00236439 RMS(Int)= 0.00059805 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00059804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77634 -0.00029 0.00000 -0.00183 -0.00169 2.77466 R2 2.53943 0.00056 0.00000 -0.00148 -0.00135 2.53808 R3 2.05212 0.00007 0.00000 0.00017 0.00017 2.05229 R4 2.53913 0.00077 0.00000 -0.00126 -0.00125 2.53788 R5 2.05129 0.00007 0.00000 0.00038 0.00038 2.05168 R6 2.05034 0.00092 0.00000 -0.00151 -0.00139 2.04894 R7 2.83823 0.00197 0.00000 0.00472 0.00391 2.84214 R8 5.51079 0.00178 0.00000 0.02919 0.02821 5.53900 R9 2.04951 0.00005 0.00000 0.00053 0.00053 2.05004 R10 2.84409 0.00024 0.00000 -0.00085 -0.00086 2.84323 R11 5.00314 0.00116 0.00000 0.08836 0.08708 5.09022 R12 4.50605 0.00128 0.00000 -0.05596 -0.05515 4.45090 R13 2.08450 0.00006 0.00000 0.00072 0.00072 2.08522 R14 2.10780 0.00004 0.00000 -0.00020 -0.00020 2.10761 R15 2.90872 0.00005 0.00000 0.00133 0.00121 2.90994 R16 2.08371 0.00173 0.00000 0.00273 0.00271 2.08642 R17 2.10465 0.00008 0.00000 -0.00096 -0.00096 2.10369 R18 3.57932 0.00069 0.00000 0.22404 0.22480 3.80412 R19 2.07122 0.00000 0.00000 0.00063 0.00063 2.07185 R20 2.08757 -0.00082 0.00000 -0.00761 -0.00639 2.08119 R21 2.75744 -0.00072 0.00000 -0.00042 -0.00075 2.75669 R22 2.75735 -0.00100 0.00000 -0.00158 -0.00111 2.75625 R23 2.54118 0.00025 0.00000 -0.00045 -0.00051 2.54066 R24 2.01860 -0.00003 0.00000 -0.00004 -0.00004 2.01856 R25 2.65971 -0.00191 0.00000 -0.00155 -0.00093 2.65878 R26 2.02108 -0.00045 0.00000 -0.00518 -0.00408 2.01700 R27 2.65654 -0.00068 0.00000 -0.00207 -0.00185 2.65469 A1 2.09620 0.00020 0.00000 0.00164 0.00151 2.09771 A2 2.04446 -0.00011 0.00000 -0.00080 -0.00074 2.04373 A3 2.14252 -0.00009 0.00000 -0.00085 -0.00079 2.14173 A4 2.09491 -0.00018 0.00000 0.00258 0.00236 2.09727 A5 2.04314 0.00007 0.00000 -0.00100 -0.00090 2.04224 A6 2.14493 0.00011 0.00000 -0.00149 -0.00138 2.14355 A7 2.15302 0.00042 0.00000 -0.00115 -0.00072 2.15230 A8 2.09411 -0.00009 0.00000 0.00575 0.00580 2.09992 A9 1.80891 0.00045 0.00000 0.02259 0.02373 1.83264 A10 2.03598 -0.00033 0.00000 -0.00455 -0.00505 2.03094 A11 1.74715 -0.00013 0.00000 -0.05086 -0.05228 1.69487 A12 2.14795 -0.00019 0.00000 -0.00227 -0.00213 2.14582 A13 2.09924 0.00037 0.00000 0.00507 0.00478 2.10402 A14 2.03589 -0.00019 0.00000 -0.00280 -0.00266 2.03323 A15 1.81848 0.00006 0.00000 -0.00482 -0.00623 1.81225 A16 1.95382 0.00026 0.00000 -0.00510 -0.00484 1.94899 A17 1.88509 -0.00007 0.00000 -0.00084 -0.00097 1.88412 A18 1.92570 -0.00017 0.00000 0.00965 0.00943 1.93513 A19 1.85301 -0.00012 0.00000 -0.00036 -0.00039 1.85262 A20 1.93368 -0.00023 0.00000 -0.00282 -0.00285 1.93083 A21 1.91017 0.00035 0.00000 -0.00089 -0.00074 1.90943 A22 1.92889 -0.00002 0.00000 0.00759 0.00733 1.93622 A23 1.95240 -0.00072 0.00000 -0.00134 -0.00190 1.95050 A24 1.87969 0.00045 0.00000 -0.00148 -0.00097 1.87872 A25 1.94279 0.00021 0.00000 -0.00716 -0.00722 1.93558 A26 1.90644 -0.00020 0.00000 0.00200 0.00178 1.90823 A27 1.85043 0.00031 0.00000 0.00031 0.00095 1.85138 A28 2.31848 0.00003 0.00000 0.01010 0.00750 2.32598 A29 2.03871 0.00005 0.00000 -0.00227 -0.00258 2.03613 A30 1.89165 -0.00015 0.00000 -0.00205 -0.00206 1.88959 A31 1.89754 -0.00028 0.00000 0.00100 0.00087 1.89842 A32 1.88863 -0.00020 0.00000 0.00522 0.00529 1.89392 A33 1.88846 -0.00027 0.00000 -0.00352 -0.00263 1.88583 A34 1.85002 0.00095 0.00000 0.00206 0.00151 1.85152 A35 2.38558 0.00011 0.00000 -0.00047 -0.00031 2.38527 A36 1.93024 0.00009 0.00000 0.00083 0.00050 1.93074 A37 1.96655 -0.00019 0.00000 -0.00044 -0.00026 1.96629 A38 1.86034 -0.00001 0.00000 -0.00308 -0.00288 1.85746 A39 1.32523 0.00011 0.00000 -0.04361 -0.04394 1.28129 A40 1.46578 0.00039 0.00000 0.05739 0.05710 1.52288 A41 2.23488 0.00002 0.00000 0.00184 0.00006 2.23494 A42 1.29097 0.00015 0.00000 0.07955 0.07874 1.36971 A43 2.38505 0.00012 0.00000 0.00168 0.00141 2.38645 A44 1.92740 0.00026 0.00000 0.00063 0.00054 1.92794 A45 1.96950 -0.00035 0.00000 -0.00250 -0.00215 1.96735 A46 2.19585 0.00068 0.00000 -0.10475 -0.10405 2.09181 A47 1.85851 -0.00099 0.00000 -0.00097 -0.00047 1.85805 A48 1.85586 -0.00029 0.00000 -0.00118 -0.00089 1.85497 D1 -0.28503 0.00014 0.00000 0.01239 0.01206 -0.27297 D2 2.83514 0.00029 0.00000 0.01709 0.01681 2.85195 D3 2.85356 0.00018 0.00000 0.00976 0.00957 2.86313 D4 -0.30945 0.00032 0.00000 0.01446 0.01432 -0.29514 D5 -3.13810 0.00015 0.00000 -0.00260 -0.00250 -3.14060 D6 -0.01287 -0.00010 0.00000 -0.00295 -0.00306 -0.01592 D7 0.00667 0.00011 0.00000 0.00019 0.00013 0.00681 D8 3.13191 -0.00014 0.00000 -0.00017 -0.00042 3.13148 D9 3.07488 0.00022 0.00000 0.01198 0.01177 3.08665 D10 -0.05397 0.00008 0.00000 0.00717 0.00768 -0.04629 D11 1.87277 0.00020 0.00000 -0.03762 -0.03819 1.83458 D12 -0.04400 0.00006 0.00000 0.00699 0.00673 -0.03726 D13 3.11033 -0.00008 0.00000 0.00218 0.00265 3.11298 D14 -1.24611 0.00004 0.00000 -0.04261 -0.04323 -1.28934 D15 -1.20240 -0.00041 0.00000 -0.07387 -0.07563 -1.27803 D16 1.92685 -0.00027 0.00000 -0.06913 -0.07162 1.85522 D17 0.62122 -0.00015 0.00000 -0.03312 -0.03339 0.58782 D18 2.79650 -0.00042 0.00000 -0.03777 -0.03873 2.75777 D19 -1.46004 -0.00017 0.00000 -0.03902 -0.03921 -1.49925 D20 -2.50847 -0.00029 0.00000 -0.03764 -0.03723 -2.54570 D21 -0.33319 -0.00056 0.00000 -0.04229 -0.04257 -0.37575 D22 1.69345 -0.00031 0.00000 -0.04354 -0.04304 1.65041 D23 -1.33876 -0.00058 0.00000 -0.02799 -0.02874 -1.36749 D24 0.83653 -0.00085 0.00000 -0.03264 -0.03407 0.80245 D25 2.86317 -0.00060 0.00000 -0.03389 -0.03455 2.82862 D26 -1.19818 0.00010 0.00000 0.08026 0.07996 -1.11822 D27 1.15871 0.00024 0.00000 0.07475 0.07531 1.23402 D28 -3.11044 -0.00028 0.00000 0.06359 0.06305 -3.04739 D29 0.97381 0.00012 0.00000 0.07403 0.07322 1.04703 D30 -2.95249 0.00026 0.00000 0.06852 0.06858 -2.88391 D31 -0.93846 -0.00026 0.00000 0.05736 0.05632 -0.88214 D32 2.74176 -0.00012 0.00000 -0.02223 -0.02205 2.71971 D33 -1.50758 -0.00017 0.00000 -0.02605 -0.02583 -1.53341 D34 0.57965 0.00011 0.00000 -0.02200 -0.02179 0.55785 D35 -0.41517 -0.00036 0.00000 -0.02256 -0.02257 -0.43774 D36 1.61868 -0.00041 0.00000 -0.02638 -0.02635 1.59233 D37 -2.57729 -0.00013 0.00000 -0.02234 -0.02231 -2.59960 D38 2.07463 -0.00002 0.00000 0.07064 0.07080 2.14543 D39 -0.84521 0.00027 0.00000 0.03976 0.03956 -0.80565 D40 -3.02597 0.00106 0.00000 0.04113 0.04192 -2.98405 D41 1.21978 0.00069 0.00000 0.04372 0.04390 1.26368 D42 -3.01892 0.00023 0.00000 0.04141 0.04106 -2.97786 D43 1.08351 0.00102 0.00000 0.04277 0.04342 1.12692 D44 -0.95393 0.00065 0.00000 0.04537 0.04540 -0.90853 D45 1.22677 0.00030 0.00000 0.04403 0.04365 1.27042 D46 -0.95399 0.00109 0.00000 0.04540 0.04600 -0.90799 D47 -2.99142 0.00072 0.00000 0.04799 0.04798 -2.94344 D48 -1.53655 0.00082 0.00000 -0.11868 -0.11746 -1.65401 D49 0.63098 0.00042 0.00000 -0.11511 -0.11468 0.51630 D50 2.70230 0.00047 0.00000 -0.11639 -0.11586 2.58644 D51 1.22001 0.00016 0.00000 0.11564 0.11618 1.33619 D52 2.50123 0.00016 0.00000 0.00875 0.00865 2.50989 D53 0.36209 0.00048 0.00000 0.00887 0.00895 0.37103 D54 -1.63510 -0.00040 0.00000 0.00558 0.00583 -1.62927 D55 2.10384 -0.00013 0.00000 -0.01623 -0.01637 2.08747 D56 -1.95290 -0.00029 0.00000 -0.01693 -0.01742 -1.97032 D57 0.06948 -0.00022 0.00000 -0.01746 -0.01715 0.05233 D58 -2.09191 0.00014 0.00000 0.01561 0.01574 -2.07618 D59 1.96096 0.00044 0.00000 0.02018 0.02017 1.98113 D60 -0.06153 0.00032 0.00000 0.01479 0.01455 -0.04698 D61 1.63882 -0.00053 0.00000 -0.06500 -0.06513 1.57370 D62 1.71589 -0.00044 0.00000 -0.10741 -0.10682 1.60907 D63 0.12198 -0.00071 0.00000 0.00221 0.00227 0.12426 D64 -3.07931 -0.00003 0.00000 -0.00241 -0.00266 -3.08197 D65 -1.55116 -0.00026 0.00000 -0.06728 -0.06705 -1.61821 D66 -1.47410 -0.00017 0.00000 -0.10969 -0.10874 -1.58284 D67 -3.06800 -0.00044 0.00000 -0.00007 0.00035 -3.06765 D68 0.01389 0.00024 0.00000 -0.00469 -0.00458 0.00931 D69 0.03116 -0.00037 0.00000 -0.00669 -0.00660 0.02456 D70 3.13678 -0.00016 0.00000 -0.00840 -0.00803 3.12874 D71 1.78820 0.00015 0.00000 0.03131 0.03164 1.81984 D72 2.13321 0.00006 0.00000 0.03614 0.03613 2.16934 D73 -0.05298 0.00002 0.00000 0.01410 0.01380 -0.03918 D74 3.04416 0.00054 0.00000 0.01078 0.01024 3.05440 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.192172 0.001800 NO RMS Displacement 0.049588 0.001200 NO Predicted change in Energy=-6.104981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166143 0.058714 0.205770 2 6 0 -1.059527 -1.008236 0.674113 3 6 0 -2.026297 -0.736056 1.565681 4 6 0 -0.488698 1.346802 0.407497 5 1 0 0.748255 -0.245893 -0.294771 6 1 0 -0.906519 -1.998454 0.256018 7 1 0 -2.744672 -1.472246 1.908562 8 1 0 0.137211 2.170046 0.079819 9 6 0 -1.775255 1.714321 1.095566 10 1 0 -1.716391 2.711771 1.563787 11 1 0 -2.572968 1.782743 0.319126 12 6 0 -2.164676 0.648500 2.136517 13 1 0 -3.181709 0.830987 2.525547 14 1 0 -1.481719 0.722086 3.012548 15 6 0 -5.441516 1.105864 1.012257 16 6 0 -4.414789 0.276535 -0.862744 17 6 0 -4.512596 -0.738582 0.013355 18 1 0 -6.526746 1.253148 1.063511 19 1 0 -4.054175 0.410827 -1.859201 20 1 0 -4.185768 -1.753249 0.066883 21 1 0 -4.831489 1.670641 1.734608 22 8 0 -5.164480 -0.316052 1.183816 23 8 0 -4.984370 1.447557 -0.329984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468286 0.000000 3 C 2.437455 1.342989 0.000000 4 C 1.343095 2.437855 2.836176 0.000000 5 H 1.086025 2.188145 3.376341 2.135394 0.000000 6 H 2.186921 1.085700 2.136063 3.374649 2.472471 7 H 3.448499 2.139832 1.084254 3.910198 4.308034 8 H 2.136728 3.447731 3.915863 1.084834 2.520010 9 C 2.474270 2.846438 2.507664 1.504573 3.484764 10 H 3.359492 3.880908 3.461727 2.169649 4.275101 11 H 2.962757 3.194696 2.863057 2.131205 3.939892 12 C 2.840733 2.470780 1.503994 2.507198 3.898239 13 H 3.882191 3.363660 2.170701 3.464753 4.955651 14 H 3.169985 2.939480 2.125127 2.857036 4.104647 15 C 5.438428 4.877047 3.919524 4.995417 6.469067 16 C 4.386360 3.907729 3.553517 4.263000 5.220397 17 C 4.423161 3.526045 2.931110 4.549278 5.292847 18 H 6.528374 5.929248 4.946024 6.074303 7.551006 19 H 4.416433 4.171251 4.142155 4.327424 5.093334 20 H 4.411336 3.270650 2.818580 4.836803 5.171798 21 H 5.167311 4.746444 3.699977 4.552574 6.238992 22 O 5.106897 4.193990 3.189110 5.023017 6.095209 23 O 5.042938 4.737459 4.136654 4.556873 5.977624 6 7 8 9 10 6 H 0.000000 7 H 2.527173 0.000000 8 H 4.300792 4.991577 0.000000 9 C 3.904387 3.428548 2.212906 0.000000 10 H 4.955035 4.322294 2.435461 1.103450 0.000000 11 H 4.132612 3.626395 2.748153 1.115297 1.773697 12 C 3.482183 2.210412 3.441482 1.539872 2.187708 13 H 4.281704 2.424160 4.334731 2.191629 2.570892 14 H 3.915437 2.762051 3.649442 2.178421 2.472413 15 C 5.547511 3.837054 5.755355 3.717341 4.093858 16 C 4.328413 3.677997 5.019413 3.587386 4.370329 17 C 3.827526 2.693628 5.485001 3.831572 4.703991 18 H 6.543082 4.737719 6.798285 4.773927 5.051472 19 H 4.492942 4.410987 4.941899 3.952622 4.740931 20 H 3.293839 2.355314 5.837856 4.346585 5.317419 21 H 5.572600 3.776613 5.260771 3.122635 3.288915 22 O 4.671351 2.778042 5.958810 3.951841 4.604499 23 O 5.370964 4.307271 5.188498 3.521614 3.983000 11 12 13 14 15 11 H 0.000000 12 C 2.180854 0.000000 13 H 2.478851 1.104084 0.000000 14 H 3.093597 1.113227 1.771721 0.000000 15 C 3.027732 3.494399 2.733556 4.452914 0.000000 16 C 2.656648 3.767881 3.648070 4.880502 2.292942 17 C 3.195736 3.456087 3.247447 4.507208 2.294053 18 H 4.057948 4.532615 3.674921 5.434434 1.096378 19 H 2.970056 4.426337 4.490406 5.518003 3.263903 20 H 3.894610 3.759867 3.705596 4.702777 3.262693 21 H 2.667784 2.884128 2.013052 3.708618 1.101316 22 O 3.445078 3.291933 2.654679 4.240840 1.458776 23 O 2.519632 3.830508 3.432754 4.895650 1.458542 16 17 18 19 20 16 C 0.000000 17 C 1.344462 0.000000 18 H 3.020694 3.021029 0.000000 19 H 1.068178 2.244495 3.919868 0.000000 20 H 2.244255 1.067348 3.938512 2.900060 0.000000 21 H 2.977147 2.978046 1.870446 3.886748 3.862808 22 O 2.258673 1.404800 2.081498 3.319802 2.066628 23 O 1.406964 2.262666 2.087713 2.068473 3.322714 21 22 23 21 H 0.000000 22 O 2.088350 0.000000 23 O 2.082229 2.331169 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.772510 0.211072 -0.729923 2 6 0 -1.966739 1.315300 -0.193942 3 6 0 -1.079773 1.088462 0.788633 4 6 0 -2.424250 -1.061974 -0.480974 5 1 0 -3.645666 0.476264 -1.318753 6 1 0 -2.115033 2.294800 -0.638164 7 1 0 -0.424250 1.854374 1.187727 8 1 0 -2.986083 -1.911274 -0.855004 9 6 0 -1.196388 -1.374248 0.330554 10 1 0 -1.263368 -2.368355 0.804755 11 1 0 -0.326624 -1.420845 -0.366028 12 6 0 -0.946289 -0.284064 1.388927 13 1 0 0.035147 -0.424545 1.874777 14 1 0 -1.706215 -0.374075 2.197435 15 6 0 2.436847 -0.630513 0.585691 16 6 0 1.563463 0.140762 -1.389130 17 6 0 1.540935 1.167729 -0.521715 18 1 0 3.516919 -0.736733 0.741270 19 1 0 1.304154 -0.017060 -2.413267 20 1 0 1.174069 2.170011 -0.513229 21 1 0 1.781802 -1.210204 1.254849 22 8 0 2.093602 0.781776 0.710788 23 8 0 2.121820 -1.002716 -0.788925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9498246 0.7388476 0.7013515 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7016010171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.021563 -0.002090 -0.006823 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.559108457548E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9985 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 0.000243201 -0.000922355 0.000351864 2 6 0.000754478 -0.000070754 -0.000980137 3 6 0.000576137 0.001075484 -0.000789034 4 6 -0.000096841 0.000279040 0.000852594 5 1 -0.000041508 -0.000039217 -0.000343886 6 1 0.000213155 -0.000188619 0.000173568 7 1 0.001196785 -0.001135785 0.002570697 8 1 -0.000251560 0.000122709 -0.000588768 9 6 -0.000224025 -0.000650345 -0.000588114 10 1 0.000652322 -0.000201779 0.000565978 11 1 -0.000333165 0.001058092 0.000329054 12 6 0.002882522 0.000531021 0.001174019 13 1 -0.000849801 -0.000299393 -0.001039615 14 1 -0.000788847 0.000493832 0.000635862 15 6 0.000202678 -0.000510921 -0.001201328 16 6 -0.002835966 0.000598177 -0.001359171 17 6 -0.000346835 0.001948330 0.000369695 18 1 -0.000107528 0.000056781 -0.000333122 19 1 0.001095572 0.000386827 0.000379737 20 1 -0.001719598 -0.001210046 -0.001220680 21 1 -0.000779117 -0.000673366 -0.000167031 22 8 -0.000034123 0.000227920 0.001173029 23 8 0.000592064 -0.000875633 0.000034789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882522 RMS 0.000922915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682618 RMS 0.000417782 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00016 0.00184 0.00290 0.00388 0.00565 Eigenvalues --- 0.00709 0.00829 0.00893 0.01063 0.01426 Eigenvalues --- 0.01545 0.01627 0.01811 0.01948 0.02128 Eigenvalues --- 0.02390 0.02516 0.02676 0.03274 0.03355 Eigenvalues --- 0.03389 0.03635 0.03868 0.04698 0.05458 Eigenvalues --- 0.05584 0.05772 0.06371 0.07230 0.07694 Eigenvalues --- 0.08125 0.08671 0.09885 0.10440 0.10705 Eigenvalues --- 0.10983 0.13369 0.14288 0.14842 0.20561 Eigenvalues --- 0.22243 0.23204 0.23526 0.23867 0.24438 Eigenvalues --- 0.24760 0.25042 0.25282 0.25740 0.26469 Eigenvalues --- 0.27325 0.27381 0.28042 0.31496 0.31734 Eigenvalues --- 0.32969 0.34719 0.38251 0.39872 0.41982 Eigenvalues --- 0.64242 0.65090 0.71270 Eigenvectors required to have negative eigenvalues: R18 D51 R12 D49 D48 1 -0.36662 -0.32471 0.30027 0.26471 0.26393 D50 D62 D66 A46 D38 1 0.25890 0.20833 0.20306 0.18890 -0.17332 RFO step: Lambda0=1.137831094D-04 Lambda=-1.93752566D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.04541855 RMS(Int)= 0.00145527 Iteration 2 RMS(Cart)= 0.00171612 RMS(Int)= 0.00041885 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00041884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77466 -0.00022 0.00000 -0.00179 -0.00175 2.77291 R2 2.53808 0.00090 0.00000 -0.00011 -0.00009 2.53799 R3 2.05229 0.00013 0.00000 0.00060 0.00060 2.05289 R4 2.53788 0.00106 0.00000 -0.00004 0.00001 2.53789 R5 2.05168 0.00014 0.00000 0.00057 0.00057 2.05225 R6 2.04894 0.00110 0.00000 0.00200 0.00220 2.05114 R7 2.84214 0.00058 0.00000 -0.00135 -0.00157 2.84056 R8 5.53900 0.00168 0.00000 0.05782 0.05708 5.59607 R9 2.05004 0.00013 0.00000 0.00124 0.00124 2.05128 R10 2.84323 0.00004 0.00000 -0.00192 -0.00195 2.84128 R11 5.09022 0.00104 0.00000 0.13814 0.13722 5.22744 R12 4.45090 0.00117 0.00000 0.04086 0.04157 4.49247 R13 2.08522 0.00009 0.00000 0.00208 0.00208 2.08730 R14 2.10761 0.00007 0.00000 -0.00038 -0.00038 2.10722 R15 2.90994 -0.00031 0.00000 -0.00120 -0.00129 2.90865 R16 2.08642 0.00100 0.00000 0.00310 0.00313 2.08954 R17 2.10369 0.00005 0.00000 -0.00138 -0.00138 2.10231 R18 3.80412 0.00072 0.00000 0.21539 0.21604 4.02016 R19 2.07185 0.00010 0.00000 0.00078 0.00078 2.07264 R20 2.08119 -0.00019 0.00000 -0.00279 -0.00206 2.07913 R21 2.75669 -0.00060 0.00000 -0.00139 -0.00189 2.75479 R22 2.75625 -0.00042 0.00000 0.00024 0.00063 2.75687 R23 2.54066 0.00073 0.00000 0.00049 0.00038 2.54104 R24 2.01856 0.00006 0.00000 0.00049 0.00049 2.01905 R25 2.65878 -0.00141 0.00000 -0.00067 -0.00024 2.65854 R26 2.01700 0.00067 0.00000 0.00203 0.00261 2.01960 R27 2.65469 0.00005 0.00000 -0.00101 -0.00096 2.65373 A1 2.09771 0.00001 0.00000 0.00128 0.00116 2.09887 A2 2.04373 -0.00001 0.00000 -0.00005 0.00001 2.04374 A3 2.14173 0.00000 0.00000 -0.00123 -0.00117 2.14057 A4 2.09727 -0.00025 0.00000 0.00062 0.00059 2.09786 A5 2.04224 0.00013 0.00000 0.00042 0.00043 2.04267 A6 2.14355 0.00012 0.00000 -0.00095 -0.00094 2.14261 A7 2.15230 0.00017 0.00000 -0.00394 -0.00399 2.14831 A8 2.09992 -0.00006 0.00000 0.00754 0.00730 2.10722 A9 1.83264 0.00033 0.00000 0.01084 0.01193 1.84456 A10 2.03094 -0.00011 0.00000 -0.00352 -0.00329 2.02765 A11 1.69487 0.00014 0.00000 -0.04365 -0.04476 1.65011 A12 2.14582 -0.00008 0.00000 -0.00259 -0.00249 2.14333 A13 2.10402 0.00022 0.00000 0.00571 0.00549 2.10951 A14 2.03323 -0.00015 0.00000 -0.00325 -0.00316 2.03007 A15 1.81225 0.00019 0.00000 -0.02168 -0.02276 1.78949 A16 1.94899 0.00018 0.00000 -0.00588 -0.00574 1.94325 A17 1.88412 0.00004 0.00000 0.00179 0.00177 1.88588 A18 1.93513 -0.00012 0.00000 0.00902 0.00877 1.94389 A19 1.85262 -0.00010 0.00000 -0.00154 -0.00157 1.85105 A20 1.93083 -0.00025 0.00000 -0.00652 -0.00647 1.92436 A21 1.90943 0.00028 0.00000 0.00304 0.00310 1.91253 A22 1.93622 0.00024 0.00000 0.00921 0.00891 1.94513 A23 1.95050 -0.00072 0.00000 -0.01089 -0.01088 1.93962 A24 1.87872 0.00035 0.00000 0.00432 0.00457 1.88330 A25 1.93558 0.00010 0.00000 -0.00740 -0.00762 1.92795 A26 1.90823 -0.00020 0.00000 0.00300 0.00282 1.91105 A27 1.85138 0.00023 0.00000 0.00206 0.00246 1.85384 A28 2.32598 0.00015 0.00000 0.01218 0.01067 2.33666 A29 2.03613 0.00017 0.00000 -0.00089 -0.00115 2.03498 A30 1.88959 -0.00003 0.00000 0.00033 0.00046 1.89005 A31 1.89842 -0.00030 0.00000 -0.00128 -0.00150 1.89691 A32 1.89392 -0.00055 0.00000 -0.00078 -0.00106 1.89287 A33 1.88583 0.00000 0.00000 0.00144 0.00242 1.88825 A34 1.85152 0.00077 0.00000 0.00141 0.00103 1.85256 A35 2.38527 0.00020 0.00000 0.00097 0.00112 2.38639 A36 1.93074 -0.00015 0.00000 -0.00087 -0.00127 1.92947 A37 1.96629 -0.00004 0.00000 0.00049 0.00065 1.96694 A38 1.85746 0.00010 0.00000 -0.00649 -0.00662 1.85084 A39 1.28129 0.00021 0.00000 -0.02538 -0.02569 1.25561 A40 1.52288 0.00020 0.00000 0.05033 0.05046 1.57334 A41 2.23494 0.00019 0.00000 -0.00740 -0.00885 2.22609 A42 1.36971 0.00006 0.00000 0.06746 0.06712 1.43683 A43 2.38645 -0.00003 0.00000 -0.00241 -0.00245 2.38400 A44 1.92794 0.00023 0.00000 0.00148 0.00157 1.92950 A45 1.96735 -0.00017 0.00000 0.00135 0.00128 1.96862 A46 2.09181 0.00058 0.00000 -0.08220 -0.08150 2.01031 A47 1.85805 -0.00082 0.00000 -0.00082 -0.00052 1.85753 A48 1.85497 -0.00003 0.00000 -0.00012 0.00006 1.85503 D1 -0.27297 0.00021 0.00000 0.01641 0.01620 -0.25677 D2 2.85195 0.00036 0.00000 0.02262 0.02238 2.87433 D3 2.86313 0.00020 0.00000 0.01711 0.01701 2.88015 D4 -0.29514 0.00036 0.00000 0.02332 0.02320 -0.27194 D5 -3.14060 0.00009 0.00000 0.00357 0.00362 -3.13697 D6 -0.01592 -0.00013 0.00000 -0.00544 -0.00547 -0.02139 D7 0.00681 0.00009 0.00000 0.00282 0.00276 0.00957 D8 3.13148 -0.00012 0.00000 -0.00619 -0.00634 3.12515 D9 3.08665 0.00029 0.00000 0.01827 0.01806 3.10471 D10 -0.04629 -0.00001 0.00000 0.00598 0.00628 -0.04001 D11 1.83458 0.00037 0.00000 -0.03745 -0.03797 1.79661 D12 -0.03726 0.00013 0.00000 0.01167 0.01150 -0.02577 D13 3.11298 -0.00018 0.00000 -0.00061 -0.00029 3.11269 D14 -1.28934 0.00020 0.00000 -0.04404 -0.04453 -1.33387 D15 -1.27803 -0.00014 0.00000 -0.06958 -0.07019 -1.34822 D16 1.85522 0.00015 0.00000 -0.05770 -0.05886 1.79637 D17 0.58782 0.00003 0.00000 -0.03485 -0.03504 0.55278 D18 2.75777 -0.00018 0.00000 -0.04566 -0.04638 2.71139 D19 -1.49925 -0.00008 0.00000 -0.04656 -0.04667 -1.54592 D20 -2.54570 -0.00026 0.00000 -0.04630 -0.04604 -2.59174 D21 -0.37575 -0.00047 0.00000 -0.05711 -0.05737 -0.43312 D22 1.65041 -0.00037 0.00000 -0.05801 -0.05766 1.59275 D23 -1.36749 -0.00045 0.00000 -0.02110 -0.02178 -1.38927 D24 0.80245 -0.00066 0.00000 -0.03191 -0.03311 0.76934 D25 2.82862 -0.00056 0.00000 -0.03281 -0.03341 2.79521 D26 -1.11822 0.00009 0.00000 0.06579 0.06548 -1.05274 D27 1.23402 0.00007 0.00000 0.06105 0.06130 1.29532 D28 -3.04739 -0.00022 0.00000 0.04970 0.04912 -2.99828 D29 1.04703 0.00019 0.00000 0.05979 0.05918 1.10621 D30 -2.88391 0.00017 0.00000 0.05505 0.05499 -2.82891 D31 -0.88214 -0.00011 0.00000 0.04369 0.04282 -0.83932 D32 2.71971 -0.00022 0.00000 -0.02975 -0.02970 2.69002 D33 -1.53341 -0.00023 0.00000 -0.03381 -0.03373 -1.56713 D34 0.55785 0.00006 0.00000 -0.02364 -0.02354 0.53431 D35 -0.43774 -0.00042 0.00000 -0.03820 -0.03823 -0.47597 D36 1.59233 -0.00042 0.00000 -0.04226 -0.04226 1.55007 D37 -2.59960 -0.00014 0.00000 -0.03209 -0.03207 -2.63167 D38 2.14543 0.00005 0.00000 0.06166 0.06184 2.20727 D39 -0.80565 0.00004 0.00000 0.04305 0.04291 -0.76274 D40 -2.98405 0.00072 0.00000 0.05585 0.05610 -2.92795 D41 1.26368 0.00049 0.00000 0.05585 0.05587 1.31955 D42 -2.97786 0.00008 0.00000 0.04885 0.04871 -2.92915 D43 1.12692 0.00076 0.00000 0.06165 0.06190 1.18882 D44 -0.90853 0.00054 0.00000 0.06165 0.06167 -0.84686 D45 1.27042 0.00019 0.00000 0.05271 0.05254 1.32296 D46 -0.90799 0.00086 0.00000 0.06551 0.06573 -0.84226 D47 -2.94344 0.00064 0.00000 0.06551 0.06550 -2.87794 D48 -1.65401 0.00041 0.00000 -0.10006 -0.09933 -1.75334 D49 0.51630 0.00027 0.00000 -0.10157 -0.10126 0.41504 D50 2.58644 0.00022 0.00000 -0.10073 -0.10053 2.48591 D51 1.33619 0.00031 0.00000 0.09043 0.09103 1.42721 D52 2.50989 0.00023 0.00000 0.02376 0.02343 2.53332 D53 0.37103 0.00059 0.00000 0.02459 0.02450 0.39554 D54 -1.62927 -0.00004 0.00000 0.02259 0.02258 -1.60669 D55 2.08747 -0.00010 0.00000 -0.01833 -0.01851 2.06897 D56 -1.97032 -0.00027 0.00000 -0.01974 -0.02034 -1.99066 D57 0.05233 -0.00013 0.00000 -0.01773 -0.01752 0.03481 D58 -2.07618 0.00004 0.00000 0.01684 0.01690 -2.05927 D59 1.98113 0.00003 0.00000 0.01783 0.01771 1.99884 D60 -0.04698 0.00027 0.00000 0.01733 0.01724 -0.02974 D61 1.57370 -0.00042 0.00000 -0.07132 -0.07167 1.50203 D62 1.60907 -0.00042 0.00000 -0.10525 -0.10462 1.50444 D63 0.12426 -0.00082 0.00000 -0.02694 -0.02691 0.09734 D64 -3.08197 -0.00009 0.00000 -0.01736 -0.01751 -3.09948 D65 -1.61821 -0.00004 0.00000 -0.05454 -0.05455 -1.67276 D66 -1.58284 -0.00004 0.00000 -0.08847 -0.08750 -1.67034 D67 -3.06765 -0.00044 0.00000 -0.01016 -0.00979 -3.07744 D68 0.00931 0.00029 0.00000 -0.00058 -0.00039 0.00892 D69 0.02456 -0.00036 0.00000 -0.01081 -0.01085 0.01371 D70 3.12874 -0.00008 0.00000 0.00169 0.00190 3.13064 D71 1.81984 0.00012 0.00000 0.02375 0.02389 1.84373 D72 2.16934 0.00015 0.00000 0.02499 0.02498 2.19431 D73 -0.03918 -0.00007 0.00000 0.01172 0.01146 -0.02772 D74 3.05440 0.00047 0.00000 0.01868 0.01832 3.07272 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.157057 0.001800 NO RMS Displacement 0.045669 0.001200 NO Predicted change in Energy=-8.381194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164251 0.069069 0.174576 2 6 0 -1.022613 -1.017509 0.660083 3 6 0 -1.979286 -0.767900 1.568988 4 6 0 -0.502987 1.349631 0.396362 5 1 0 0.739885 -0.214345 -0.356792 6 1 0 -0.850068 -2.006023 0.244789 7 1 0 -2.661560 -1.528454 1.935308 8 1 0 0.098671 2.185113 0.052468 9 6 0 -1.775180 1.697046 1.118488 10 1 0 -1.699569 2.680614 1.615387 11 1 0 -2.586880 1.796083 0.360353 12 6 0 -2.154302 0.611028 2.141199 13 1 0 -3.187972 0.764387 2.502674 14 1 0 -1.496844 0.696599 3.034550 15 6 0 -5.478908 1.151898 0.976397 16 6 0 -4.403239 0.267783 -0.845655 17 6 0 -4.525888 -0.720027 0.058392 18 1 0 -6.566504 1.293396 0.984442 19 1 0 -4.009306 0.374159 -1.833104 20 1 0 -4.210630 -1.737593 0.144147 21 1 0 -4.900092 1.741506 1.702919 22 8 0 -5.199664 -0.261016 1.201796 23 8 0 -4.977855 1.456330 -0.359486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467362 0.000000 3 C 2.437058 1.342996 0.000000 4 C 1.343045 2.437808 2.835215 0.000000 5 H 1.086342 2.187580 3.377713 2.134946 0.000000 6 H 2.186613 1.086002 2.135787 3.376958 2.469810 7 H 3.448015 2.138554 1.085418 3.912948 4.307022 8 H 2.135810 3.447210 3.916379 1.085489 2.517151 9 C 2.477170 2.853997 2.514074 1.503542 3.486462 10 H 3.354595 3.879045 3.460150 2.165490 4.268632 11 H 2.980976 3.233120 2.898961 2.131484 3.952655 12 C 2.849847 2.475188 1.503162 2.513331 3.911204 13 H 3.878969 3.355455 2.163468 3.462399 4.956060 14 H 3.216994 2.966674 2.127293 2.893827 4.163409 15 C 5.482792 4.966381 4.035361 5.013514 6.505183 16 C 4.364559 3.917634 3.574730 4.233789 5.188753 17 C 4.433965 3.566996 2.961313 4.536677 5.306266 18 H 6.568386 6.014999 5.062924 6.092228 7.579941 19 H 4.348368 4.131956 4.123047 4.268060 5.008059 20 H 4.431493 3.308801 2.819463 4.831271 5.203731 21 H 5.249864 4.871808 3.853072 4.603824 6.314833 22 O 5.149711 4.279426 3.280640 5.030078 6.140816 23 O 5.037906 4.775284 4.202098 4.539508 5.956821 6 7 8 9 10 6 H 0.000000 7 H 2.523377 0.000000 8 H 4.301478 4.995452 0.000000 9 C 3.915597 3.443358 2.210413 0.000000 10 H 4.956284 4.329438 2.433496 1.104550 0.000000 11 H 4.181612 3.679485 2.730993 1.115094 1.773366 12 C 3.485161 2.208412 3.452018 1.539190 2.183220 13 H 4.270715 2.419945 4.338663 2.186734 2.583515 14 H 3.937670 2.741488 3.695153 2.179371 2.447741 15 C 5.651006 4.005152 5.747222 3.746329 4.126582 16 C 4.357096 3.740811 4.974934 3.578735 4.380446 17 C 3.898741 2.766240 5.461357 3.812144 4.687928 18 H 6.641602 4.910760 6.788836 4.810165 5.099952 19 H 4.468074 4.431398 4.869334 3.931062 4.748337 20 H 3.372767 2.377312 5.828044 4.321747 5.290607 21 H 5.707259 3.969593 5.282841 3.179405 3.336605 22 O 4.783293 2.930257 5.947845 3.945636 4.590742 23 O 5.421407 4.420434 5.145089 3.535460 4.018227 11 12 13 14 15 11 H 0.000000 12 C 2.182405 0.000000 13 H 2.452601 1.105739 0.000000 14 H 3.090044 1.112496 1.774092 0.000000 15 C 3.026270 3.564030 2.779940 4.505565 0.000000 16 C 2.662577 3.754575 3.596498 4.866930 2.293163 17 C 3.190884 3.425524 3.157217 4.476545 2.292397 18 H 4.059506 4.612075 3.741571 5.500959 1.096791 19 H 2.975973 4.392292 4.430106 5.487302 3.264645 20 H 3.894891 3.705768 3.587252 4.652349 3.263484 21 H 2.675148 3.001572 2.127375 3.800943 1.100227 22 O 3.430208 3.304114 2.605885 4.241095 1.457775 23 O 2.519992 3.865283 3.445928 4.920783 1.458875 16 17 18 19 20 16 C 0.000000 17 C 1.344661 0.000000 18 H 3.013446 3.012566 0.000000 19 H 1.068435 2.245408 3.914438 0.000000 20 H 2.244625 1.068729 3.929775 2.899923 0.000000 21 H 2.985625 2.983898 1.869208 3.894432 3.874179 22 O 2.259641 1.404293 2.081271 3.321298 2.068112 23 O 1.406836 2.261731 2.087222 2.068993 3.323165 21 22 23 21 H 0.000000 22 O 2.085896 0.000000 23 O 2.083480 2.331540 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.776592 0.130582 -0.756339 2 6 0 -2.022625 1.287166 -0.259349 3 6 0 -1.141593 1.138986 0.743379 4 6 0 -2.394822 -1.115797 -0.432979 5 1 0 -3.641610 0.335052 -1.380897 6 1 0 -2.206562 2.241550 -0.743825 7 1 0 -0.535259 1.954466 1.124799 8 1 0 -2.919219 -2.000321 -0.780702 9 6 0 -1.177950 -1.353612 0.417494 10 1 0 -1.248517 -2.312666 0.960878 11 1 0 -0.296355 -1.446524 -0.258962 12 6 0 -0.949675 -0.196368 1.406323 13 1 0 0.053080 -0.272777 1.866000 14 1 0 -1.680841 -0.271880 2.241394 15 6 0 2.490695 -0.610752 0.572991 16 6 0 1.542512 0.115910 -1.384433 17 6 0 1.531568 1.154743 -0.530723 18 1 0 3.578787 -0.690723 0.685297 19 1 0 1.246429 -0.063540 -2.395218 20 1 0 1.158415 2.156211 -0.531214 21 1 0 1.878643 -1.193126 1.277783 22 8 0 2.120473 0.794190 0.692073 23 8 0 2.130014 -1.011797 -0.782512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9464304 0.7305199 0.6941206 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.9793568870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.020519 -0.001354 -0.005504 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.567867196547E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9985 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 0.000191345 -0.000599630 0.000162563 2 6 0.000592464 -0.000022391 -0.000506201 3 6 0.000657892 0.000105812 -0.000508066 4 6 -0.000019140 0.000238014 0.000070169 5 1 -0.000072394 -0.000023776 -0.000173223 6 1 0.000140294 -0.000074523 0.000132696 7 1 0.001199080 -0.000632454 0.001845769 8 1 -0.000172747 0.000026748 -0.000311595 9 6 0.000137852 0.000078925 -0.000168319 10 1 0.000469080 -0.000144687 0.000307039 11 1 -0.000201738 0.000633199 0.000265534 12 6 0.001282471 0.000318581 0.000849018 13 1 -0.000334331 -0.000301453 -0.000576370 14 1 -0.000601270 0.000242113 0.000434138 15 6 0.000195968 0.000028523 -0.001069389 16 6 -0.002207803 0.000540158 -0.000753993 17 6 0.000065126 0.000920468 -0.000146354 18 1 -0.000052335 0.000098156 -0.000274001 19 1 0.000748820 0.000271304 0.000440513 20 1 -0.001665380 -0.000440049 -0.000932684 21 1 -0.000736492 -0.000328703 -0.000346658 22 8 -0.000014007 -0.000222128 0.001027413 23 8 0.000397246 -0.000712205 0.000232002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207803 RMS 0.000624323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271341 RMS 0.000304695 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00201 0.00281 0.00388 0.00563 Eigenvalues --- 0.00708 0.00840 0.00893 0.01074 0.01417 Eigenvalues --- 0.01558 0.01628 0.01808 0.01945 0.02129 Eigenvalues --- 0.02390 0.02513 0.02671 0.03266 0.03352 Eigenvalues --- 0.03387 0.03629 0.03870 0.04713 0.05454 Eigenvalues --- 0.05595 0.05773 0.06380 0.07243 0.07698 Eigenvalues --- 0.08145 0.08676 0.09881 0.10439 0.10704 Eigenvalues --- 0.10982 0.13383 0.14292 0.14872 0.20555 Eigenvalues --- 0.22312 0.23215 0.23503 0.23796 0.24429 Eigenvalues --- 0.24758 0.25008 0.25274 0.25725 0.26470 Eigenvalues --- 0.27325 0.27387 0.28045 0.31521 0.31731 Eigenvalues --- 0.32966 0.34729 0.38274 0.39902 0.41990 Eigenvalues --- 0.64270 0.65102 0.71283 Eigenvectors required to have negative eigenvalues: R18 D51 D49 D50 D48 1 0.44399 0.27777 -0.23678 -0.23491 -0.23464 D62 D66 A46 R12 D26 1 -0.21761 -0.21374 -0.20084 -0.18698 0.17357 RFO step: Lambda0=5.825436335D-04 Lambda=-1.30495978D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.04846536 RMS(Int)= 0.00222860 Iteration 2 RMS(Cart)= 0.00249891 RMS(Int)= 0.00074366 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00074364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77291 -0.00007 0.00000 -0.00074 -0.00049 2.77242 R2 2.53799 0.00064 0.00000 0.00048 0.00080 2.53879 R3 2.05289 0.00003 0.00000 0.00030 0.00030 2.05319 R4 2.53789 0.00069 0.00000 0.00086 0.00073 2.53862 R5 2.05225 0.00004 0.00000 0.00004 0.00004 2.05228 R6 2.05114 0.00055 0.00000 0.00117 0.00123 2.05238 R7 2.84056 0.00065 0.00000 -0.00109 -0.00252 2.83804 R8 5.59607 0.00127 0.00000 0.03555 0.03457 5.63064 R9 2.05128 0.00002 0.00000 0.00061 0.00061 2.05189 R10 2.84128 0.00022 0.00000 -0.00057 -0.00049 2.84079 R11 5.22744 0.00077 0.00000 0.05421 0.05336 5.28080 R12 4.49247 0.00103 0.00000 0.20087 0.20153 4.69400 R13 2.08730 0.00004 0.00000 0.00123 0.00123 2.08853 R14 2.10722 0.00002 0.00000 -0.00007 -0.00007 2.10715 R15 2.90865 0.00022 0.00000 -0.00098 -0.00108 2.90756 R16 2.08954 0.00067 0.00000 -0.00013 -0.00012 2.08942 R17 2.10231 0.00001 0.00000 0.00020 0.00020 2.10251 R18 4.02016 0.00071 0.00000 -0.14373 -0.14346 3.87669 R19 2.07264 0.00006 0.00000 -0.00019 -0.00019 2.07244 R20 2.07913 -0.00025 0.00000 0.00026 0.00142 2.08055 R21 2.75479 0.00005 0.00000 0.00128 0.00159 2.75639 R22 2.75687 -0.00063 0.00000 -0.00023 -0.00010 2.75677 R23 2.54104 0.00037 0.00000 0.00077 0.00093 2.54198 R24 2.01905 -0.00010 0.00000 0.00027 0.00027 2.01932 R25 2.65854 -0.00112 0.00000 -0.00195 -0.00150 2.65704 R26 2.01960 0.00005 0.00000 0.00027 0.00154 2.02114 R27 2.65373 0.00015 0.00000 0.00142 0.00173 2.65546 A1 2.09887 0.00009 0.00000 0.00071 0.00062 2.09949 A2 2.04374 -0.00006 0.00000 0.00027 0.00031 2.04406 A3 2.14057 -0.00002 0.00000 -0.00096 -0.00092 2.13964 A4 2.09786 -0.00006 0.00000 -0.00015 -0.00071 2.09715 A5 2.04267 0.00003 0.00000 0.00046 0.00073 2.04341 A6 2.14261 0.00003 0.00000 -0.00036 -0.00008 2.14252 A7 2.14831 0.00021 0.00000 -0.00060 0.00047 2.14877 A8 2.10722 -0.00007 0.00000 0.00056 0.00127 2.10849 A9 1.84456 0.00030 0.00000 -0.04863 -0.04776 1.79681 A10 2.02765 -0.00015 0.00000 0.00003 -0.00175 2.02590 A11 1.65011 0.00003 0.00000 0.04394 0.04254 1.69264 A12 2.14333 -0.00003 0.00000 -0.00157 -0.00144 2.14189 A13 2.10951 0.00010 0.00000 0.00363 0.00335 2.11286 A14 2.03007 -0.00006 0.00000 -0.00211 -0.00197 2.02810 A15 1.78949 0.00017 0.00000 -0.03172 -0.03271 1.75678 A16 1.94325 0.00011 0.00000 -0.00369 -0.00325 1.94000 A17 1.88588 -0.00003 0.00000 0.00415 0.00378 1.88966 A18 1.94389 -0.00003 0.00000 0.00225 0.00211 1.94601 A19 1.85105 -0.00005 0.00000 -0.00049 -0.00050 1.85055 A20 1.92436 -0.00009 0.00000 -0.00333 -0.00353 1.92083 A21 1.91253 0.00008 0.00000 0.00122 0.00148 1.91400 A22 1.94513 0.00012 0.00000 0.00362 0.00349 1.94862 A23 1.93962 -0.00040 0.00000 -0.00142 -0.00322 1.93640 A24 1.88330 0.00018 0.00000 0.00127 0.00209 1.88538 A25 1.92795 0.00012 0.00000 0.00042 0.00116 1.92911 A26 1.91105 -0.00015 0.00000 0.00032 -0.00005 1.91100 A27 1.85384 0.00014 0.00000 -0.00457 -0.00377 1.85006 A28 2.33666 0.00007 0.00000 0.02959 0.02637 2.36302 A29 2.03498 0.00012 0.00000 0.00314 0.00344 2.03843 A30 1.89005 0.00003 0.00000 0.00232 0.00209 1.89214 A31 1.89691 -0.00023 0.00000 -0.00087 -0.00067 1.89624 A32 1.89287 -0.00037 0.00000 -0.00429 -0.00398 1.88888 A33 1.88825 -0.00005 0.00000 -0.00141 -0.00169 1.88656 A34 1.85256 0.00056 0.00000 0.00096 0.00061 1.85316 A35 2.38639 0.00002 0.00000 -0.00035 -0.00043 2.38596 A36 1.92947 0.00011 0.00000 0.00040 0.00052 1.92999 A37 1.96694 -0.00012 0.00000 0.00016 0.00010 1.96704 A38 1.85084 0.00003 0.00000 -0.00931 -0.00835 1.84249 A39 1.25561 0.00018 0.00000 0.04963 0.04931 1.30492 A40 1.57334 0.00017 0.00000 -0.04103 -0.04241 1.53093 A41 2.22609 0.00005 0.00000 -0.01184 -0.01291 2.21318 A42 1.43683 0.00007 0.00000 -0.06656 -0.06768 1.36915 A43 2.38400 0.00009 0.00000 -0.00054 -0.00099 2.38301 A44 1.92950 0.00006 0.00000 0.00033 -0.00007 1.92944 A45 1.96862 -0.00013 0.00000 0.00073 0.00149 1.97011 A46 2.01031 0.00035 0.00000 0.09031 0.08879 2.09910 A47 1.85753 -0.00071 0.00000 -0.00183 -0.00138 1.85615 A48 1.85503 -0.00001 0.00000 0.00002 0.00017 1.85520 D1 -0.25677 0.00017 0.00000 0.00968 0.00921 -0.24755 D2 2.87433 0.00023 0.00000 0.00492 0.00458 2.87891 D3 2.88015 0.00015 0.00000 0.01607 0.01583 2.89597 D4 -0.27194 0.00020 0.00000 0.01131 0.01119 -0.26075 D5 -3.13697 0.00001 0.00000 0.01039 0.01064 -3.12634 D6 -0.02139 -0.00005 0.00000 0.00811 0.00799 -0.01340 D7 0.00957 0.00004 0.00000 0.00363 0.00365 0.01321 D8 3.12515 -0.00002 0.00000 0.00135 0.00100 3.12615 D9 3.10471 0.00012 0.00000 -0.00939 -0.00953 3.09518 D10 -0.04001 -0.00006 0.00000 -0.01395 -0.01337 -0.05338 D11 1.79661 0.00016 0.00000 0.00748 0.00702 1.80363 D12 -0.02577 0.00006 0.00000 -0.00435 -0.00462 -0.03039 D13 3.11269 -0.00011 0.00000 -0.00891 -0.00847 3.10423 D14 -1.33387 0.00011 0.00000 0.01251 0.01192 -1.32195 D15 -1.34822 -0.00021 0.00000 0.07152 0.06893 -1.27930 D16 1.79637 -0.00004 0.00000 0.07589 0.07259 1.86896 D17 0.55278 -0.00008 0.00000 0.00218 0.00203 0.55481 D18 2.71139 -0.00013 0.00000 0.00432 0.00370 2.71509 D19 -1.54592 -0.00008 0.00000 -0.00122 -0.00138 -1.54731 D20 -2.59174 -0.00025 0.00000 -0.00209 -0.00155 -2.59329 D21 -0.43312 -0.00030 0.00000 0.00006 0.00012 -0.43300 D22 1.59275 -0.00025 0.00000 -0.00548 -0.00496 1.58778 D23 -1.38927 -0.00044 0.00000 0.03124 0.03075 -1.35853 D24 0.76934 -0.00050 0.00000 0.03338 0.03242 0.80176 D25 2.79521 -0.00045 0.00000 0.02785 0.02734 2.82255 D26 -1.05274 0.00001 0.00000 -0.08341 -0.08307 -1.13581 D27 1.29532 0.00011 0.00000 -0.07826 -0.07788 1.21744 D28 -2.99828 -0.00011 0.00000 -0.06995 -0.06968 -3.06796 D29 1.10621 0.00003 0.00000 -0.07940 -0.07972 1.02649 D30 -2.82891 0.00014 0.00000 -0.07425 -0.07453 -2.90345 D31 -0.83932 -0.00009 0.00000 -0.06594 -0.06634 -0.90567 D32 2.69002 -0.00016 0.00000 -0.02501 -0.02458 2.66543 D33 -1.56713 -0.00017 0.00000 -0.02518 -0.02475 -1.59188 D34 0.53431 -0.00010 0.00000 -0.01963 -0.01918 0.51514 D35 -0.47597 -0.00021 0.00000 -0.02714 -0.02706 -0.50303 D36 1.55007 -0.00023 0.00000 -0.02732 -0.02723 1.52284 D37 -2.63167 -0.00016 0.00000 -0.02177 -0.02165 -2.65332 D38 2.20727 0.00004 0.00000 -0.07913 -0.07841 2.12885 D39 -0.76274 0.00019 0.00000 0.01436 0.01404 -0.74869 D40 -2.92795 0.00054 0.00000 0.01329 0.01486 -2.91309 D41 1.31955 0.00039 0.00000 0.01842 0.01881 1.33836 D42 -2.92915 0.00014 0.00000 0.01993 0.01928 -2.90987 D43 1.18882 0.00048 0.00000 0.01886 0.02010 1.20892 D44 -0.84686 0.00033 0.00000 0.02399 0.02404 -0.82282 D45 1.32296 0.00019 0.00000 0.02174 0.02106 1.34402 D46 -0.84226 0.00054 0.00000 0.02067 0.02188 -0.82037 D47 -2.87794 0.00039 0.00000 0.02580 0.02583 -2.85212 D48 -1.75334 0.00029 0.00000 0.10539 0.10706 -1.64628 D49 0.41504 0.00024 0.00000 0.10935 0.11009 0.52512 D50 2.48591 0.00021 0.00000 0.10729 0.10844 2.59436 D51 1.42721 0.00027 0.00000 -0.14847 -0.14880 1.27841 D52 2.53332 0.00023 0.00000 0.03587 0.03631 2.56964 D53 0.39554 0.00040 0.00000 0.03401 0.03430 0.42984 D54 -1.60669 -0.00003 0.00000 0.03583 0.03651 -1.57019 D55 2.06897 -0.00008 0.00000 0.00404 0.00434 2.07331 D56 -1.99066 -0.00016 0.00000 0.00664 0.00737 -1.98329 D57 0.03481 -0.00012 0.00000 0.00341 0.00379 0.03860 D58 -2.05927 0.00000 0.00000 -0.00410 -0.00416 -2.06344 D59 1.99884 0.00004 0.00000 -0.00649 -0.00687 1.99197 D60 -0.02974 0.00021 0.00000 -0.00133 -0.00175 -0.03149 D61 1.50203 -0.00031 0.00000 0.04406 0.04467 1.54670 D62 1.50444 -0.00026 0.00000 0.08906 0.08919 1.59363 D63 0.09734 -0.00062 0.00000 -0.01879 -0.01868 0.07866 D64 -3.09948 -0.00009 0.00000 -0.00551 -0.00594 -3.10542 D65 -1.67276 -0.00003 0.00000 0.05333 0.05429 -1.61847 D66 -1.67034 0.00003 0.00000 0.09833 0.09880 -1.57154 D67 -3.07744 -0.00034 0.00000 -0.00952 -0.00907 -3.08651 D68 0.00892 0.00019 0.00000 0.00376 0.00368 0.01260 D69 0.01371 -0.00026 0.00000 -0.00142 -0.00110 0.01261 D70 3.13064 -0.00004 0.00000 0.00546 0.00604 3.13668 D71 1.84373 0.00008 0.00000 -0.03054 -0.02994 1.81379 D72 2.19431 0.00006 0.00000 -0.04166 -0.04153 2.15279 D73 -0.02772 -0.00003 0.00000 -0.00444 -0.00463 -0.03235 D74 3.07272 0.00037 0.00000 0.00542 0.00481 3.07753 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.218514 0.001800 NO RMS Displacement 0.049071 0.001200 NO Predicted change in Energy=-2.047105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193239 0.047539 0.171932 2 6 0 -1.060160 -1.016423 0.690411 3 6 0 -2.004393 -0.732976 1.602963 4 6 0 -0.507400 1.337635 0.376533 5 1 0 0.694134 -0.259113 -0.374891 6 1 0 -0.907865 -2.015707 0.293321 7 1 0 -2.699034 -1.473861 1.987817 8 1 0 0.097939 2.156149 -0.001075 9 6 0 -1.754844 1.723356 1.121490 10 1 0 -1.637162 2.705236 1.614981 11 1 0 -2.579619 1.847593 0.381448 12 6 0 -2.145641 0.655406 2.157878 13 1 0 -3.172986 0.830934 2.527022 14 1 0 -1.481738 0.740111 3.046661 15 6 0 -5.469843 1.090811 0.992565 16 6 0 -4.390435 0.292216 -0.865743 17 6 0 -4.511466 -0.736233 -0.007205 18 1 0 -6.556978 1.234635 1.005907 19 1 0 -3.989864 0.445272 -1.844508 20 1 0 -4.199082 -1.758516 0.028515 21 1 0 -4.886829 1.643520 1.745403 22 8 0 -5.191333 -0.331819 1.154191 23 8 0 -4.967201 1.456012 -0.327335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467103 0.000000 3 C 2.436665 1.343380 0.000000 4 C 1.343467 2.438371 2.834175 0.000000 5 H 1.086499 2.187678 3.379127 2.134930 0.000000 6 H 2.186872 1.086021 2.136102 3.378194 2.469520 7 H 3.448349 2.139724 1.086070 3.912033 4.309477 8 H 2.135638 3.447399 3.916603 1.085812 2.515686 9 C 2.479644 2.859162 2.515484 1.503282 3.488099 10 H 3.351216 3.877951 3.457789 2.163434 4.264023 11 H 2.996482 3.256810 2.912443 2.134052 3.965819 12 C 2.850502 2.475225 1.501827 2.514450 3.913513 13 H 3.878022 3.354088 2.159933 3.462182 4.956200 14 H 3.225516 2.969016 2.127773 2.904471 4.176108 15 C 5.440993 4.896635 3.963348 5.006622 6.456535 16 C 4.330483 3.901907 3.583116 4.208813 5.137873 17 C 4.392433 3.532235 2.979608 4.525564 5.240334 18 H 6.527012 5.948261 4.995398 6.083101 7.531037 19 H 4.317243 4.140717 4.149147 4.225742 4.959413 20 H 4.396496 3.292664 2.889166 4.830712 5.133664 21 H 5.201226 4.778253 3.738510 4.598561 6.266004 22 O 5.107807 4.213119 3.243287 5.032997 6.081291 23 O 5.002377 4.734312 4.158840 4.516555 5.915626 6 7 8 9 10 6 H 0.000000 7 H 2.524520 0.000000 8 H 4.301475 4.995570 0.000000 9 C 3.922222 3.444447 2.209132 0.000000 10 H 4.956405 4.327982 2.433866 1.105201 0.000000 11 H 4.210418 3.691441 2.722287 1.115057 1.773521 12 C 3.484753 2.206568 3.456437 1.538616 2.180617 13 H 4.268906 2.414012 4.341247 2.187023 2.589128 14 H 3.937606 2.739459 3.713386 2.178909 2.436305 15 C 5.563365 3.904542 5.755211 3.770670 4.205142 16 C 4.335692 3.758013 4.936333 3.597721 4.422348 17 C 3.835793 2.794479 5.441738 3.862964 4.768313 18 H 6.556293 4.814959 6.793461 4.828323 5.170902 19 H 4.486140 4.476162 4.799529 3.927590 4.755072 20 H 3.311854 2.483956 5.812904 4.392303 5.385665 21 H 5.597377 3.816186 5.306683 3.194522 3.421197 22 O 4.682379 2.865440 5.958273 4.004282 4.697677 23 O 5.377383 4.369057 5.123697 3.534092 4.052445 11 12 13 14 15 11 H 0.000000 12 C 2.182968 0.000000 13 H 2.447278 1.105674 0.000000 14 H 3.087915 1.112600 1.771608 0.000000 15 C 3.049521 3.549345 2.774463 4.499699 0.000000 16 C 2.693276 3.783290 3.644619 4.895716 2.292636 17 C 3.249498 3.495907 3.266473 4.548070 2.292621 18 H 4.072475 4.595915 3.732046 5.492476 1.096689 19 H 2.984992 4.411848 4.463889 5.504649 3.264359 20 H 3.968784 3.818091 3.741746 4.768260 3.265408 21 H 2.687979 2.942892 2.051458 3.755538 1.100981 22 O 3.488269 3.355330 2.703772 4.300184 1.458618 23 O 2.521161 3.844275 3.428889 4.903551 1.458820 16 17 18 19 20 16 C 0.000000 17 C 1.345155 0.000000 18 H 3.014156 3.015764 0.000000 19 H 1.068580 2.245819 3.916380 0.000000 20 H 2.245399 1.069543 3.933691 2.899770 0.000000 21 H 2.981696 2.979220 1.871748 3.889448 3.872280 22 O 2.260750 1.405208 2.083447 3.322588 2.070550 23 O 1.406045 2.261883 2.086608 2.068477 3.324128 21 22 23 21 H 0.000000 22 O 2.084279 0.000000 23 O 2.082753 2.332701 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.740990 0.209730 -0.769332 2 6 0 -1.967740 1.319691 -0.201474 3 6 0 -1.107498 1.097012 0.806031 4 6 0 -2.402005 -1.061427 -0.497019 5 1 0 -3.581219 0.467352 -1.408180 6 1 0 -2.116466 2.301597 -0.640998 7 1 0 -0.480903 1.874077 1.233931 8 1 0 -2.937691 -1.912384 -0.906776 9 6 0 -1.220150 -1.378893 0.376075 10 1 0 -1.349974 -2.351362 0.884916 11 1 0 -0.323133 -1.490362 -0.276830 12 6 0 -0.971140 -0.269870 1.413092 13 1 0 0.020919 -0.395729 1.884784 14 1 0 -1.715148 -0.356991 2.235735 15 6 0 2.464465 -0.606383 0.587726 16 6 0 1.543534 0.100918 -1.389088 17 6 0 1.543028 1.155375 -0.553885 18 1 0 3.549579 -0.707554 0.710267 19 1 0 1.246201 -0.093083 -2.396967 20 1 0 1.192003 2.165363 -0.578960 21 1 0 1.831048 -1.161413 1.296869 22 8 0 2.120409 0.808118 0.679263 23 8 0 2.106561 -1.025171 -0.763080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9248903 0.7360385 0.7001245 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0282428745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012159 0.001905 0.005739 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.570078658384E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9985 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 -0.000023407 -0.000120763 0.000073412 2 6 0.000034019 0.000244528 -0.000272503 3 6 0.001203646 -0.000929532 -0.000626817 4 6 0.000077098 -0.000184591 -0.000306877 5 1 -0.000085368 -0.000008402 -0.000041218 6 1 0.000084228 0.000015216 0.000097860 7 1 0.001183789 -0.000563015 0.001514465 8 1 -0.000102512 -0.000050842 -0.000109135 9 6 0.000214938 0.000409453 0.000000742 10 1 0.000351720 -0.000097335 0.000101118 11 1 -0.000016088 0.000364330 0.000166537 12 6 0.000672555 0.000587055 0.001214476 13 1 -0.000586665 0.000180275 -0.000606578 14 1 -0.000370084 0.000085812 0.000304286 15 6 0.000696356 -0.000309644 -0.000771874 16 6 -0.001546318 -0.000106202 -0.000210279 17 6 -0.000322355 0.000880680 -0.000204954 18 1 0.000060189 -0.000023196 -0.000144584 19 1 0.000580755 0.000164254 0.000465950 20 1 -0.001532043 0.000223271 -0.000649563 21 1 -0.000924298 -0.000268329 -0.000313524 22 8 0.000189737 -0.000009562 0.000058199 23 8 0.000160108 -0.000483463 0.000260862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546318 RMS 0.000540954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147624 RMS 0.000268053 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00175 0.00275 0.00383 0.00564 Eigenvalues --- 0.00705 0.00841 0.00892 0.01075 0.01426 Eigenvalues --- 0.01560 0.01634 0.01812 0.01948 0.02132 Eigenvalues --- 0.02396 0.02528 0.02676 0.03270 0.03355 Eigenvalues --- 0.03401 0.03640 0.03879 0.04719 0.05532 Eigenvalues --- 0.05607 0.05780 0.06386 0.07247 0.07699 Eigenvalues --- 0.08156 0.08684 0.09914 0.10440 0.10704 Eigenvalues --- 0.10984 0.13377 0.14305 0.14893 0.20596 Eigenvalues --- 0.22426 0.23262 0.23544 0.23899 0.24482 Eigenvalues --- 0.24767 0.25056 0.25290 0.25769 0.26472 Eigenvalues --- 0.27333 0.27390 0.28048 0.31532 0.31764 Eigenvalues --- 0.33015 0.34770 0.38307 0.39909 0.42001 Eigenvalues --- 0.64303 0.65109 0.71298 Eigenvectors required to have negative eigenvalues: R18 D51 D48 D50 D49 1 0.44682 0.29135 -0.24801 -0.24606 -0.24596 R12 D66 D62 A46 D26 1 -0.23674 -0.21192 -0.20931 -0.19658 0.17075 RFO step: Lambda0=3.696941498D-04 Lambda=-1.17921760D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04239819 RMS(Int)= 0.00205296 Iteration 2 RMS(Cart)= 0.00204124 RMS(Int)= 0.00063494 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00063493 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77242 -0.00007 0.00000 -0.00090 -0.00064 2.77178 R2 2.53879 0.00011 0.00000 -0.00044 -0.00012 2.53867 R3 2.05319 -0.00005 0.00000 0.00010 0.00010 2.05329 R4 2.53862 0.00006 0.00000 -0.00048 -0.00058 2.53804 R5 2.05228 -0.00004 0.00000 0.00011 0.00011 2.05239 R6 2.05238 0.00034 0.00000 0.00002 0.00007 2.05245 R7 2.83804 0.00115 0.00000 0.00103 -0.00033 2.83771 R8 5.63064 0.00098 0.00000 0.04590 0.04522 5.67587 R9 2.05189 -0.00006 0.00000 0.00025 0.00025 2.05214 R10 2.84079 0.00025 0.00000 -0.00034 -0.00029 2.84050 R11 5.28080 0.00073 0.00000 0.07785 0.07753 5.35833 R12 4.69400 0.00085 0.00000 0.20897 0.20924 4.90324 R13 2.08853 0.00000 0.00000 0.00038 0.00038 2.08891 R14 2.10715 -0.00006 0.00000 0.00011 0.00011 2.10727 R15 2.90756 0.00047 0.00000 0.00081 0.00068 2.90824 R16 2.08942 0.00075 0.00000 0.00198 0.00178 2.09121 R17 2.10251 0.00003 0.00000 -0.00046 -0.00046 2.10205 R18 3.87669 0.00042 0.00000 -0.13633 -0.13631 3.74039 R19 2.07244 -0.00006 0.00000 -0.00016 -0.00016 2.07229 R20 2.08055 -0.00035 0.00000 0.00067 0.00152 2.08207 R21 2.75639 -0.00030 0.00000 -0.00127 -0.00071 2.75568 R22 2.75677 -0.00067 0.00000 -0.00038 -0.00039 2.75638 R23 2.54198 -0.00034 0.00000 0.00006 0.00021 2.54219 R24 2.01932 -0.00019 0.00000 -0.00024 -0.00024 2.01909 R25 2.65704 -0.00080 0.00000 0.00010 0.00033 2.65737 R26 2.02114 -0.00051 0.00000 -0.00066 0.00022 2.02136 R27 2.65546 -0.00048 0.00000 -0.00140 -0.00093 2.65452 A1 2.09949 0.00020 0.00000 0.00066 0.00063 2.10011 A2 2.04406 -0.00012 0.00000 -0.00015 -0.00013 2.04392 A3 2.13964 -0.00007 0.00000 -0.00052 -0.00050 2.13914 A4 2.09715 0.00006 0.00000 0.00131 0.00082 2.09797 A5 2.04341 -0.00004 0.00000 -0.00036 -0.00012 2.04329 A6 2.14252 -0.00002 0.00000 -0.00094 -0.00069 2.14183 A7 2.14877 0.00017 0.00000 -0.00036 0.00059 2.14937 A8 2.10849 -0.00008 0.00000 0.00240 0.00292 2.11142 A9 1.79681 0.00019 0.00000 -0.04522 -0.04445 1.75236 A10 2.02590 -0.00009 0.00000 -0.00205 -0.00353 2.02237 A11 1.69264 -0.00007 0.00000 0.03203 0.03079 1.72343 A12 2.14189 -0.00005 0.00000 -0.00101 -0.00088 2.14101 A13 2.11286 0.00008 0.00000 0.00264 0.00238 2.11524 A14 2.02810 -0.00003 0.00000 -0.00166 -0.00153 2.02658 A15 1.75678 0.00004 0.00000 -0.03510 -0.03549 1.72128 A16 1.94000 0.00012 0.00000 -0.00201 -0.00157 1.93842 A17 1.88966 -0.00016 0.00000 -0.00041 -0.00072 1.88894 A18 1.94601 -0.00004 0.00000 0.00453 0.00432 1.95033 A19 1.85055 -0.00003 0.00000 0.00024 0.00022 1.85077 A20 1.92083 0.00000 0.00000 -0.00157 -0.00171 1.91912 A21 1.91400 0.00011 0.00000 -0.00099 -0.00075 1.91326 A22 1.94862 -0.00008 0.00000 0.00349 0.00349 1.95210 A23 1.93640 -0.00030 0.00000 -0.00082 -0.00275 1.93365 A24 1.88538 0.00013 0.00000 -0.00003 0.00068 1.88606 A25 1.92911 0.00017 0.00000 -0.00474 -0.00385 1.92526 A26 1.91100 -0.00009 0.00000 0.00084 0.00050 1.91150 A27 1.85006 0.00019 0.00000 0.00128 0.00198 1.85205 A28 2.36302 0.00011 0.00000 0.03929 0.03632 2.39934 A29 2.03843 -0.00006 0.00000 0.00090 0.00120 2.03963 A30 1.89214 -0.00010 0.00000 -0.00070 -0.00082 1.89132 A31 1.89624 -0.00012 0.00000 0.00036 0.00051 1.89675 A32 1.88888 0.00004 0.00000 -0.00033 0.00003 1.88891 A33 1.88656 -0.00004 0.00000 -0.00079 -0.00126 1.88530 A34 1.85316 0.00032 0.00000 0.00056 0.00028 1.85344 A35 2.38596 -0.00005 0.00000 -0.00015 -0.00029 2.38567 A36 1.92999 0.00014 0.00000 -0.00011 0.00012 1.93012 A37 1.96704 -0.00009 0.00000 0.00045 0.00032 1.96735 A38 1.84249 -0.00001 0.00000 -0.00963 -0.00889 1.83360 A39 1.30492 0.00009 0.00000 0.04501 0.04489 1.34981 A40 1.53093 0.00018 0.00000 -0.03622 -0.03741 1.49352 A41 2.21318 -0.00002 0.00000 -0.01665 -0.01731 2.19587 A42 1.36915 0.00012 0.00000 -0.05700 -0.05774 1.31141 A43 2.38301 0.00009 0.00000 0.00043 0.00004 2.38305 A44 1.92944 0.00008 0.00000 0.00011 -0.00030 1.92914 A45 1.97011 -0.00016 0.00000 -0.00017 0.00056 1.97067 A46 2.09910 0.00015 0.00000 0.07416 0.07235 2.17146 A47 1.85615 -0.00037 0.00000 -0.00001 0.00026 1.85641 A48 1.85520 -0.00017 0.00000 -0.00073 -0.00057 1.85463 D1 -0.24755 0.00007 0.00000 0.00893 0.00853 -0.23902 D2 2.87891 0.00012 0.00000 0.00921 0.00896 2.88787 D3 2.89597 0.00005 0.00000 0.00974 0.00951 2.90549 D4 -0.26075 0.00010 0.00000 0.01003 0.00994 -0.25081 D5 -3.12634 0.00000 0.00000 0.00121 0.00140 -3.12493 D6 -0.01340 -0.00005 0.00000 0.00033 0.00020 -0.01320 D7 0.01321 0.00002 0.00000 0.00035 0.00037 0.01358 D8 3.12615 -0.00002 0.00000 -0.00053 -0.00084 3.12531 D9 3.09518 0.00007 0.00000 0.00068 0.00066 3.09584 D10 -0.05338 0.00004 0.00000 -0.00146 -0.00095 -0.05433 D11 1.80363 0.00005 0.00000 0.00796 0.00759 1.81122 D12 -0.03039 0.00001 0.00000 0.00037 0.00020 -0.03019 D13 3.10423 -0.00001 0.00000 -0.00177 -0.00141 3.10282 D14 -1.32195 0.00000 0.00000 0.00765 0.00713 -1.31482 D15 -1.27930 -0.00028 0.00000 0.05303 0.05100 -1.22829 D16 1.86896 -0.00026 0.00000 0.05506 0.05251 1.92147 D17 0.55481 -0.00021 0.00000 -0.01366 -0.01375 0.54105 D18 2.71509 -0.00027 0.00000 -0.01788 -0.01823 2.69686 D19 -1.54731 -0.00014 0.00000 -0.01680 -0.01696 -1.56427 D20 -2.59329 -0.00023 0.00000 -0.01565 -0.01524 -2.60853 D21 -0.43300 -0.00029 0.00000 -0.01987 -0.01972 -0.45272 D22 1.58778 -0.00016 0.00000 -0.01879 -0.01844 1.56934 D23 -1.35853 -0.00037 0.00000 0.01873 0.01840 -1.34012 D24 0.80176 -0.00043 0.00000 0.01451 0.01392 0.81569 D25 2.82255 -0.00029 0.00000 0.01558 0.01520 2.83774 D26 -1.13581 0.00010 0.00000 -0.06980 -0.06949 -1.20530 D27 1.21744 0.00021 0.00000 -0.06283 -0.06253 1.15491 D28 -3.06796 -0.00003 0.00000 -0.05907 -0.05872 -3.12668 D29 1.02649 0.00004 0.00000 -0.06939 -0.06942 0.95707 D30 -2.90345 0.00015 0.00000 -0.06242 -0.06246 -2.96591 D31 -0.90567 -0.00008 0.00000 -0.05865 -0.05865 -0.96432 D32 2.66543 0.00000 0.00000 -0.01516 -0.01481 2.65063 D33 -1.59188 -0.00006 0.00000 -0.01623 -0.01584 -1.60773 D34 0.51514 -0.00006 0.00000 -0.01494 -0.01457 0.50057 D35 -0.50303 -0.00004 0.00000 -0.01599 -0.01593 -0.51896 D36 1.52284 -0.00010 0.00000 -0.01706 -0.01697 1.50587 D37 -2.65332 -0.00010 0.00000 -0.01576 -0.01569 -2.66901 D38 2.12885 0.00012 0.00000 -0.06130 -0.06084 2.06802 D39 -0.74869 0.00028 0.00000 0.02119 0.02087 -0.72783 D40 -2.91309 0.00060 0.00000 0.02321 0.02473 -2.88836 D41 1.33836 0.00033 0.00000 0.02391 0.02426 1.36261 D42 -2.90987 0.00015 0.00000 0.02172 0.02108 -2.88879 D43 1.20892 0.00047 0.00000 0.02374 0.02494 1.23386 D44 -0.82282 0.00020 0.00000 0.02444 0.02447 -0.79835 D45 1.34402 0.00012 0.00000 0.02291 0.02223 1.36625 D46 -0.82037 0.00044 0.00000 0.02494 0.02610 -0.79427 D47 -2.85212 0.00017 0.00000 0.02563 0.02563 -2.82649 D48 -1.64628 0.00037 0.00000 0.10092 0.10212 -1.54416 D49 0.52512 0.00017 0.00000 0.10141 0.10189 0.62701 D50 2.59436 0.00026 0.00000 0.10064 0.10160 2.69596 D51 1.27841 0.00001 0.00000 -0.14043 -0.14127 1.13714 D52 2.56964 0.00014 0.00000 0.04011 0.04038 2.61002 D53 0.42984 0.00027 0.00000 0.04067 0.04059 0.47043 D54 -1.57019 -0.00010 0.00000 0.04059 0.04090 -1.52929 D55 2.07331 -0.00010 0.00000 0.00471 0.00495 2.07826 D56 -1.98329 -0.00021 0.00000 0.00514 0.00592 -1.97737 D57 0.03860 -0.00008 0.00000 0.00435 0.00461 0.04321 D58 -2.06344 0.00012 0.00000 -0.00347 -0.00356 -2.06700 D59 1.99197 0.00030 0.00000 -0.00430 -0.00455 1.98742 D60 -0.03149 0.00011 0.00000 -0.00382 -0.00412 -0.03561 D61 1.54670 -0.00028 0.00000 0.03333 0.03401 1.58071 D62 1.59363 -0.00027 0.00000 0.07021 0.07002 1.66365 D63 0.07866 -0.00042 0.00000 -0.02269 -0.02262 0.05604 D64 -3.10542 -0.00007 0.00000 -0.01061 -0.01088 -3.11630 D65 -1.61847 -0.00014 0.00000 0.04484 0.04573 -1.57274 D66 -1.57154 -0.00013 0.00000 0.08172 0.08173 -1.48980 D67 -3.08651 -0.00028 0.00000 -0.01118 -0.01090 -3.09741 D68 0.01260 0.00007 0.00000 0.00090 0.00084 0.01344 D69 0.01261 -0.00012 0.00000 0.00190 0.00213 0.01474 D70 3.13668 -0.00001 0.00000 0.01045 0.01084 -3.13567 D71 1.81379 0.00007 0.00000 -0.02732 -0.02690 1.78689 D72 2.15279 0.00003 0.00000 -0.03903 -0.03891 2.11388 D73 -0.03235 0.00001 0.00000 -0.00332 -0.00345 -0.03580 D74 3.07753 0.00028 0.00000 0.00571 0.00530 3.08283 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.190615 0.001800 NO RMS Displacement 0.043186 0.001200 NO Predicted change in Energy=-2.405369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218484 0.028831 0.167943 2 6 0 -1.094232 -1.013215 0.714391 3 6 0 -2.023313 -0.701817 1.632915 4 6 0 -0.505444 1.326755 0.362322 5 1 0 0.652789 -0.300026 -0.391817 6 1 0 -0.960850 -2.021222 0.332681 7 1 0 -2.723462 -1.426206 2.038728 8 1 0 0.107630 2.128934 -0.037583 9 6 0 -1.730840 1.747521 1.124398 10 1 0 -1.577373 2.726505 1.614249 11 1 0 -2.561631 1.894658 0.395273 12 6 0 -2.141175 0.695523 2.170038 13 1 0 -3.168823 0.892490 2.530244 14 1 0 -1.480358 0.779479 3.060889 15 6 0 -5.462168 1.034195 1.007985 16 6 0 -4.384773 0.312523 -0.882043 17 6 0 -4.500998 -0.749230 -0.064166 18 1 0 -6.549390 1.175359 1.031744 19 1 0 -3.978249 0.506785 -1.850855 20 1 0 -4.191573 -1.773124 -0.072354 21 1 0 -4.875203 1.557697 1.779575 22 8 0 -5.181813 -0.393075 1.111787 23 8 0 -4.965304 1.452436 -0.298060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466765 0.000000 3 C 2.436678 1.343073 0.000000 4 C 1.343405 2.438459 2.834332 0.000000 5 H 1.086552 2.187332 3.379719 2.134631 0.000000 6 H 2.186541 1.086080 2.135477 3.378938 2.468044 7 H 3.448461 2.139818 1.086109 3.912637 4.309862 8 H 2.135187 3.447178 3.917222 1.085944 2.514464 9 C 2.481113 2.862698 2.518609 1.503129 3.488990 10 H 3.349004 3.876684 3.457254 2.162325 4.261199 11 H 3.003886 3.272740 2.926300 2.133425 3.970976 12 C 2.854752 2.476850 1.501650 2.518314 3.919243 13 H 3.876967 3.351561 2.158520 3.461511 4.956335 14 H 3.244216 2.978069 2.127945 2.920998 4.199623 15 C 5.404873 4.832903 3.902563 5.007153 6.413447 16 C 4.305916 3.890223 3.595885 4.198369 5.098291 17 C 4.358805 3.504553 3.003540 4.522837 5.183692 18 H 6.491614 5.886367 4.936656 6.082790 7.488303 19 H 4.294161 4.148306 4.173625 4.198913 4.922017 20 H 4.369235 3.284805 2.959221 4.835880 5.073452 21 H 5.159440 4.694671 3.641454 4.599644 6.222923 22 O 5.069860 4.153410 3.216056 5.038644 6.025950 23 O 4.977561 4.699967 4.126110 4.510238 5.885821 6 7 8 9 10 6 H 0.000000 7 H 2.524172 0.000000 8 H 4.301457 4.996515 0.000000 9 C 3.927228 3.448745 2.208086 0.000000 10 H 4.956150 4.328823 2.434106 1.105403 0.000000 11 H 4.230903 3.708810 2.714259 1.115117 1.773876 12 C 3.485649 2.204094 3.461991 1.538974 2.179831 13 H 4.265459 2.411697 4.342542 2.185241 2.595260 14 H 3.944227 2.730414 3.734068 2.179414 2.427569 15 C 5.482105 3.823155 5.771855 3.800683 4.280549 16 C 4.318005 3.783389 4.918754 3.623311 4.465454 17 C 3.782605 2.835506 5.433597 3.914106 4.842045 18 H 6.476002 4.734964 6.809455 4.853286 5.240833 19 H 4.501483 4.521040 4.755389 3.929682 4.764274 20 H 3.265452 2.594681 5.806066 4.458964 5.470405 21 H 5.497665 3.687929 5.334509 3.217500 3.502731 22 O 4.590686 2.823131 5.971581 4.060976 4.793354 23 O 5.338520 4.332784 5.124466 3.545733 4.093685 11 12 13 14 15 11 H 0.000000 12 C 2.182774 0.000000 13 H 2.435390 1.106618 0.000000 14 H 3.085172 1.112359 1.773491 0.000000 15 C 3.086896 3.534694 2.756226 4.487104 0.000000 16 C 2.731032 3.807311 3.668596 4.919388 2.292116 17 C 3.310947 3.556367 3.346774 4.607297 2.292152 18 H 4.101794 4.578025 3.708605 5.474417 1.096606 19 H 2.996345 4.424708 4.471908 5.517159 3.263915 20 H 4.040793 3.914929 3.863292 4.866588 3.265361 21 H 2.717066 2.893218 1.979327 3.711113 1.101786 22 O 3.551404 3.398591 2.777917 4.344497 1.458243 23 O 2.540456 3.826243 3.397085 4.886743 1.458614 16 17 18 19 20 16 C 0.000000 17 C 1.345269 0.000000 18 H 3.015400 3.016782 0.000000 19 H 1.068456 2.245684 3.920094 0.000000 20 H 2.245627 1.069659 3.933432 2.899406 0.000000 21 H 2.979125 2.976797 1.873056 3.884451 3.871867 22 O 2.260198 1.404714 2.082465 3.321981 2.070580 23 O 1.406220 2.262216 2.086739 2.068745 3.324732 21 22 23 21 H 0.000000 22 O 2.084577 0.000000 23 O 2.082250 2.332478 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.708596 0.288883 -0.776816 2 6 0 -1.916480 1.346945 -0.140846 3 6 0 -1.080507 1.051430 0.867947 4 6 0 -2.415293 -1.003474 -0.556535 5 1 0 -3.524430 0.601554 -1.422762 6 1 0 -2.031507 2.353509 -0.532214 7 1 0 -0.441677 1.788781 1.345275 8 1 0 -2.966464 -1.816775 -1.019166 9 6 0 -1.266172 -1.401378 0.326976 10 1 0 -1.448171 -2.385474 0.796389 11 1 0 -0.361691 -1.527747 -0.312892 12 6 0 -0.988540 -0.345367 1.411504 13 1 0 0.000522 -0.522011 1.875355 14 1 0 -1.735678 -0.447118 2.229290 15 6 0 2.441045 -0.608535 0.597409 16 6 0 1.548854 0.098145 -1.392162 17 6 0 1.557272 1.158635 -0.564492 18 1 0 3.522819 -0.726693 0.732866 19 1 0 1.248612 -0.100578 -2.398125 20 1 0 1.228347 2.175757 -0.602451 21 1 0 1.789109 -1.147654 1.303288 22 8 0 2.120796 0.812009 0.674665 23 8 0 2.090543 -1.031666 -0.753761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9068917 0.7393802 0.7041816 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.9943116762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.014635 0.001729 0.005683 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.572543643993E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9985 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 -0.000057379 -0.000011786 0.000082107 2 6 0.000100772 0.000172945 -0.000355994 3 6 0.000962852 -0.000806323 -0.000285259 4 6 0.000048899 -0.000185175 -0.000227081 5 1 -0.000060995 -0.000004415 -0.000010356 6 1 0.000065272 0.000014247 0.000075532 7 1 0.000923549 -0.000750850 0.001189849 8 1 -0.000065291 -0.000042956 -0.000060303 9 6 0.000140663 0.000245029 -0.000082960 10 1 0.000299391 -0.000073257 0.000043589 11 1 -0.000038352 0.000260395 0.000171264 12 6 0.000459373 0.000819165 0.000807560 13 1 -0.000347442 0.000292962 -0.000445766 14 1 -0.000372906 0.000063694 0.000286512 15 6 0.000649184 -0.000057460 -0.000674967 16 6 -0.000981196 0.000003493 0.000067777 17 6 -0.000408227 0.000740998 -0.000601664 18 1 0.000055716 0.000075946 -0.000134998 19 1 0.000334215 0.000115572 0.000340331 20 1 -0.001233444 0.000431928 -0.000405788 21 1 -0.000880165 -0.000442149 -0.000263552 22 8 0.000130147 -0.000243748 0.000396775 23 8 0.000275363 -0.000618256 0.000087391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233444 RMS 0.000450958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176969 RMS 0.000237104 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00170 0.00274 0.00382 0.00565 Eigenvalues --- 0.00704 0.00841 0.00892 0.01074 0.01432 Eigenvalues --- 0.01561 0.01638 0.01816 0.01949 0.02133 Eigenvalues --- 0.02398 0.02536 0.02684 0.03273 0.03358 Eigenvalues --- 0.03409 0.03647 0.03882 0.04723 0.05560 Eigenvalues --- 0.05639 0.05784 0.06388 0.07242 0.07700 Eigenvalues --- 0.08168 0.08691 0.09937 0.10440 0.10704 Eigenvalues --- 0.10984 0.13352 0.14311 0.14912 0.20628 Eigenvalues --- 0.22517 0.23283 0.23558 0.23960 0.24518 Eigenvalues --- 0.24773 0.25084 0.25303 0.25802 0.26474 Eigenvalues --- 0.27336 0.27393 0.28050 0.31530 0.31784 Eigenvalues --- 0.33055 0.34804 0.38331 0.39909 0.42011 Eigenvalues --- 0.64326 0.65110 0.71310 Eigenvectors required to have negative eigenvalues: R18 D51 R12 D48 D50 1 -0.45768 -0.29604 0.25993 0.25296 0.25109 D49 D62 D66 A46 D26 1 0.24961 0.21106 0.20912 0.19859 -0.16258 RFO step: Lambda0=2.729736951D-04 Lambda=-8.71008550D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03751908 RMS(Int)= 0.00181153 Iteration 2 RMS(Cart)= 0.00172560 RMS(Int)= 0.00049509 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00049509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77178 -0.00007 0.00000 -0.00062 -0.00040 2.77138 R2 2.53867 0.00002 0.00000 -0.00004 0.00020 2.53887 R3 2.05329 -0.00004 0.00000 0.00009 0.00009 2.05337 R4 2.53804 0.00015 0.00000 -0.00019 -0.00025 2.53779 R5 2.05239 -0.00003 0.00000 0.00010 0.00010 2.05249 R6 2.05245 0.00046 0.00000 0.00084 0.00085 2.05330 R7 2.83771 0.00118 0.00000 -0.00019 -0.00131 2.83640 R8 5.67587 0.00073 0.00000 0.05460 0.05421 5.73008 R9 2.05214 -0.00005 0.00000 0.00020 0.00020 2.05233 R10 2.84050 0.00017 0.00000 -0.00039 -0.00036 2.84014 R11 5.35833 0.00065 0.00000 0.08955 0.08941 5.44774 R12 4.90324 0.00063 0.00000 0.20927 0.20930 5.11253 R13 2.08891 0.00000 0.00000 0.00042 0.00042 2.08933 R14 2.10727 -0.00005 0.00000 0.00008 0.00008 2.10735 R15 2.90824 0.00033 0.00000 0.00055 0.00045 2.90869 R16 2.09121 0.00051 0.00000 0.00157 0.00133 2.09254 R17 2.10205 0.00001 0.00000 -0.00045 -0.00045 2.10161 R18 3.74039 0.00028 0.00000 -0.13640 -0.13642 3.60396 R19 2.07229 -0.00005 0.00000 -0.00023 -0.00023 2.07205 R20 2.08207 -0.00047 0.00000 0.00099 0.00162 2.08370 R21 2.75568 -0.00010 0.00000 0.00030 0.00083 2.75651 R22 2.75638 -0.00054 0.00000 -0.00061 -0.00066 2.75572 R23 2.54219 -0.00041 0.00000 0.00002 0.00017 2.54235 R24 2.01909 -0.00016 0.00000 -0.00024 -0.00024 2.01885 R25 2.65737 -0.00091 0.00000 -0.00087 -0.00072 2.65665 R26 2.02136 -0.00061 0.00000 -0.00046 0.00013 2.02149 R27 2.65452 -0.00020 0.00000 0.00025 0.00069 2.65522 A1 2.10011 0.00019 0.00000 0.00059 0.00058 2.10069 A2 2.04392 -0.00011 0.00000 -0.00019 -0.00018 2.04375 A3 2.13914 -0.00007 0.00000 -0.00041 -0.00040 2.13874 A4 2.09797 0.00002 0.00000 0.00083 0.00048 2.09844 A5 2.04329 -0.00002 0.00000 0.00002 0.00020 2.04349 A6 2.14183 0.00000 0.00000 -0.00083 -0.00066 2.14118 A7 2.14937 0.00004 0.00000 -0.00184 -0.00109 2.14828 A8 2.11142 -0.00010 0.00000 0.00242 0.00276 2.11418 A9 1.75236 0.00015 0.00000 -0.03997 -0.03933 1.71302 A10 2.02237 0.00006 0.00000 -0.00059 -0.00168 2.02069 A11 1.72343 -0.00013 0.00000 0.02475 0.02377 1.74720 A12 2.14101 -0.00006 0.00000 -0.00067 -0.00057 2.14043 A13 2.11524 0.00010 0.00000 0.00181 0.00160 2.11685 A14 2.02658 -0.00004 0.00000 -0.00115 -0.00104 2.02554 A15 1.72128 -0.00002 0.00000 -0.03281 -0.03291 1.68837 A16 1.93842 0.00005 0.00000 -0.00180 -0.00146 1.93696 A17 1.88894 -0.00009 0.00000 -0.00006 -0.00029 1.88865 A18 1.95033 0.00000 0.00000 0.00403 0.00385 1.95417 A19 1.85077 -0.00001 0.00000 0.00010 0.00007 1.85084 A20 1.91912 0.00000 0.00000 -0.00132 -0.00141 1.91771 A21 1.91326 0.00005 0.00000 -0.00115 -0.00096 1.91230 A22 1.95210 -0.00012 0.00000 0.00321 0.00327 1.95538 A23 1.93365 -0.00019 0.00000 -0.00145 -0.00297 1.93067 A24 1.88606 0.00011 0.00000 0.00048 0.00097 1.88703 A25 1.92526 0.00014 0.00000 -0.00360 -0.00294 1.92233 A26 1.91150 -0.00001 0.00000 0.00137 0.00112 1.91262 A27 1.85205 0.00009 0.00000 -0.00005 0.00052 1.85257 A28 2.39934 -0.00004 0.00000 0.02776 0.02501 2.42435 A29 2.03963 -0.00009 0.00000 0.00134 0.00151 2.04114 A30 1.89132 -0.00004 0.00000 0.00056 0.00042 1.89174 A31 1.89675 -0.00010 0.00000 -0.00026 -0.00012 1.89663 A32 1.88891 0.00004 0.00000 -0.00108 -0.00058 1.88833 A33 1.88530 -0.00006 0.00000 -0.00112 -0.00160 1.88370 A34 1.85344 0.00028 0.00000 0.00052 0.00027 1.85371 A35 2.38567 -0.00003 0.00000 -0.00039 -0.00053 2.38513 A36 1.93012 0.00014 0.00000 0.00037 0.00063 1.93075 A37 1.96735 -0.00011 0.00000 0.00008 -0.00006 1.96730 A38 1.83360 -0.00007 0.00000 -0.01093 -0.01036 1.82324 A39 1.34981 0.00009 0.00000 0.04297 0.04293 1.39273 A40 1.49352 0.00012 0.00000 -0.03660 -0.03754 1.45597 A41 2.19587 -0.00002 0.00000 -0.02022 -0.02056 2.17531 A42 1.31141 0.00009 0.00000 -0.05248 -0.05305 1.25835 A43 2.38305 0.00001 0.00000 0.00030 0.00001 2.38306 A44 1.92914 0.00016 0.00000 -0.00005 -0.00046 1.92867 A45 1.97067 -0.00017 0.00000 -0.00009 0.00059 1.97126 A46 2.17146 0.00018 0.00000 0.07076 0.06953 2.24099 A47 1.85641 -0.00051 0.00000 -0.00076 -0.00052 1.85589 A48 1.85463 -0.00007 0.00000 -0.00025 -0.00011 1.85452 D1 -0.23902 0.00001 0.00000 0.00654 0.00626 -0.23276 D2 2.88787 0.00005 0.00000 0.00798 0.00781 2.89568 D3 2.90549 0.00002 0.00000 0.00667 0.00650 2.91199 D4 -0.25081 0.00006 0.00000 0.00811 0.00806 -0.24275 D5 -3.12493 0.00004 0.00000 0.00031 0.00044 -3.12449 D6 -0.01320 -0.00001 0.00000 0.00001 -0.00010 -0.01330 D7 0.01358 0.00002 0.00000 0.00017 0.00018 0.01376 D8 3.12531 -0.00002 0.00000 -0.00013 -0.00036 3.12496 D9 3.09584 0.00004 0.00000 0.00244 0.00248 3.09832 D10 -0.05433 0.00006 0.00000 0.00109 0.00147 -0.05285 D11 1.81122 -0.00003 0.00000 0.00500 0.00472 1.81594 D12 -0.03019 -0.00001 0.00000 0.00091 0.00083 -0.02936 D13 3.10282 0.00002 0.00000 -0.00044 -0.00018 3.10265 D14 -1.31482 -0.00007 0.00000 0.00347 0.00307 -1.31174 D15 -1.22829 -0.00036 0.00000 0.03870 0.03725 -1.19105 D16 1.92147 -0.00038 0.00000 0.03996 0.03818 1.95966 D17 0.54105 -0.00018 0.00000 -0.01384 -0.01390 0.52715 D18 2.69686 -0.00023 0.00000 -0.01726 -0.01753 2.67933 D19 -1.56427 -0.00016 0.00000 -0.01783 -0.01797 -1.58223 D20 -2.60853 -0.00015 0.00000 -0.01509 -0.01483 -2.62336 D21 -0.45272 -0.00020 0.00000 -0.01852 -0.01847 -0.47118 D22 1.56934 -0.00014 0.00000 -0.01909 -0.01890 1.55044 D23 -1.34012 -0.00024 0.00000 0.01721 0.01697 -1.32316 D24 0.81569 -0.00028 0.00000 0.01378 0.01334 0.82902 D25 2.83774 -0.00022 0.00000 0.01321 0.01290 2.85064 D26 -1.20530 0.00017 0.00000 -0.06078 -0.06055 -1.26586 D27 1.15491 0.00020 0.00000 -0.05327 -0.05302 1.10188 D28 -3.12668 -0.00003 0.00000 -0.05111 -0.05094 3.10556 D29 0.95707 0.00007 0.00000 -0.06252 -0.06248 0.89459 D30 -2.96591 0.00010 0.00000 -0.05501 -0.05495 -3.02086 D31 -0.96432 -0.00013 0.00000 -0.05285 -0.05286 -1.01718 D32 2.65063 0.00003 0.00000 -0.01259 -0.01233 2.63830 D33 -1.60773 -0.00001 0.00000 -0.01351 -0.01322 -1.62095 D34 0.50057 0.00000 0.00000 -0.01247 -0.01221 0.48836 D35 -0.51896 -0.00001 0.00000 -0.01287 -0.01283 -0.53179 D36 1.50587 -0.00005 0.00000 -0.01379 -0.01372 1.49215 D37 -2.66901 -0.00004 0.00000 -0.01275 -0.01271 -2.68172 D38 2.06802 0.00023 0.00000 -0.04705 -0.04678 2.02124 D39 -0.72783 0.00019 0.00000 0.01877 0.01852 -0.70931 D40 -2.88836 0.00043 0.00000 0.02099 0.02217 -2.86618 D41 1.36261 0.00025 0.00000 0.02233 0.02258 1.38520 D42 -2.88879 0.00013 0.00000 0.01921 0.01871 -2.87008 D43 1.23386 0.00036 0.00000 0.02143 0.02237 1.25623 D44 -0.79835 0.00018 0.00000 0.02276 0.02277 -0.77558 D45 1.36625 0.00011 0.00000 0.02051 0.01998 1.38624 D46 -0.79427 0.00035 0.00000 0.02273 0.02364 -0.77063 D47 -2.82649 0.00017 0.00000 0.02407 0.02405 -2.80244 D48 -1.54416 0.00031 0.00000 0.09546 0.09621 -1.44795 D49 0.62701 0.00011 0.00000 0.09598 0.09622 0.72323 D50 2.69596 0.00022 0.00000 0.09567 0.09630 2.79225 D51 1.13714 0.00000 0.00000 -0.13441 -0.13511 1.00202 D52 2.61002 0.00021 0.00000 0.04085 0.04114 2.65115 D53 0.47043 0.00029 0.00000 0.04004 0.03996 0.51039 D54 -1.52929 -0.00003 0.00000 0.04055 0.04075 -1.48854 D55 2.07826 -0.00009 0.00000 0.00380 0.00397 2.08223 D56 -1.97737 -0.00020 0.00000 0.00512 0.00576 -1.97161 D57 0.04321 -0.00011 0.00000 0.00356 0.00377 0.04698 D58 -2.06700 0.00006 0.00000 -0.00374 -0.00376 -2.07075 D59 1.98742 0.00027 0.00000 -0.00447 -0.00448 1.98294 D60 -0.03561 0.00011 0.00000 -0.00295 -0.00318 -0.03879 D61 1.58071 -0.00017 0.00000 0.03888 0.03947 1.62018 D62 1.66365 -0.00024 0.00000 0.06796 0.06766 1.73131 D63 0.05604 -0.00024 0.00000 -0.01296 -0.01292 0.04312 D64 -3.11630 -0.00003 0.00000 -0.00563 -0.00577 -3.12207 D65 -1.57274 -0.00012 0.00000 0.04561 0.04629 -1.52645 D66 -1.48980 -0.00019 0.00000 0.07470 0.07448 -1.41532 D67 -3.09741 -0.00018 0.00000 -0.00622 -0.00610 -3.10351 D68 0.01344 0.00003 0.00000 0.00111 0.00105 0.01448 D69 0.01474 -0.00009 0.00000 0.00122 0.00141 0.01615 D70 -3.13567 -0.00005 0.00000 0.00622 0.00648 -3.12919 D71 1.78689 0.00003 0.00000 -0.02803 -0.02767 1.75922 D72 2.11388 0.00005 0.00000 -0.03895 -0.03871 2.07517 D73 -0.03580 0.00006 0.00000 -0.00293 -0.00303 -0.03883 D74 3.08283 0.00022 0.00000 0.00255 0.00231 3.08514 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.178572 0.001800 NO RMS Displacement 0.038331 0.001200 NO Predicted change in Energy=-1.831817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241292 0.013290 0.166925 2 6 0 -1.123942 -1.009644 0.737283 3 6 0 -2.039752 -0.674117 1.660429 4 6 0 -0.505750 1.317608 0.350873 5 1 0 0.616628 -0.334574 -0.401989 6 1 0 -1.005982 -2.025042 0.370215 7 1 0 -2.742655 -1.385829 2.084699 8 1 0 0.113639 2.105530 -0.067498 9 6 0 -1.712626 1.767641 1.125307 10 1 0 -1.529938 2.743993 1.610874 11 1 0 -2.547360 1.933207 0.404618 12 6 0 -2.139825 0.730665 2.179514 13 1 0 -3.168238 0.944584 2.529898 14 1 0 -1.484325 0.816440 3.073818 15 6 0 -5.447171 0.984505 1.023173 16 6 0 -4.382748 0.330249 -0.897668 17 6 0 -4.494230 -0.760408 -0.117910 18 1 0 -6.533620 1.127697 1.060616 19 1 0 -3.977328 0.559893 -1.859036 20 1 0 -4.188700 -1.784404 -0.166851 21 1 0 -4.850667 1.478707 1.807885 22 8 0 -5.169646 -0.446648 1.073568 23 8 0 -4.959509 1.448434 -0.270462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466552 0.000000 3 C 2.436708 1.342940 0.000000 4 C 1.343511 2.438765 2.834620 0.000000 5 H 1.086599 2.187063 3.380121 2.134534 0.000000 6 H 2.186521 1.086133 2.135025 3.379928 2.467153 7 H 3.448509 2.139457 1.086559 3.913881 4.309703 8 H 2.135041 3.447259 3.917815 1.086048 2.513760 9 C 2.482150 2.865384 2.521022 1.502940 3.489608 10 H 3.346989 3.875279 3.456276 2.161281 4.258748 11 H 3.010072 3.285903 2.938174 2.133078 3.975458 12 C 2.858247 2.478049 1.500959 2.521633 3.923892 13 H 3.875303 3.348377 2.156305 3.460656 4.955544 14 H 3.261934 2.987283 2.127893 2.936530 4.221382 15 C 5.364476 4.769557 3.842867 4.998058 6.367159 16 C 4.287829 3.884352 3.611405 4.191043 5.067686 17 C 4.332116 3.486017 3.032227 4.521712 5.136430 18 H 6.452440 5.825580 4.878643 6.072480 7.443352 19 H 4.285004 4.164868 4.202811 4.184457 4.901784 20 H 4.350304 3.287925 3.031446 4.842999 5.024786 21 H 5.107499 4.607230 3.543676 4.585536 6.169510 22 O 5.032119 4.098509 3.192552 5.038533 5.972504 23 O 4.951012 4.665755 4.093720 4.498793 5.855742 6 7 8 9 10 6 H 0.000000 7 H 2.522713 0.000000 8 H 4.301949 4.997996 0.000000 9 C 3.931151 3.453370 2.207306 0.000000 10 H 4.955548 4.330198 2.434320 1.105628 0.000000 11 H 4.247913 3.725159 2.708045 1.115162 1.774141 12 C 3.486128 2.202712 3.466615 1.539211 2.179175 13 H 4.261251 2.410425 4.343384 2.183828 2.601251 14 H 3.951240 2.722450 3.752748 2.180275 2.420278 15 C 5.404432 3.749631 5.776580 3.817140 4.334270 16 C 4.307838 3.811738 4.904926 3.645281 4.500830 17 C 3.742384 2.882821 5.426657 3.959033 4.904748 18 H 6.400874 4.662400 6.812845 4.863712 5.286968 19 H 4.525521 4.567636 4.725951 3.936220 4.774964 20 H 3.236671 2.705437 5.800999 4.518588 5.543979 21 H 5.396736 3.567340 5.343623 3.224391 3.559073 22 O 4.508008 2.791905 5.977353 4.105696 4.869945 23 O 5.301497 4.300497 5.119551 3.548565 4.120662 11 12 13 14 15 11 H 0.000000 12 C 2.182303 0.000000 13 H 2.424805 1.107323 0.000000 14 H 3.082506 1.112122 1.774213 0.000000 15 C 3.113125 3.512847 2.732279 4.465147 0.000000 16 C 2.762982 3.828849 3.687906 4.940641 2.291437 17 C 3.364357 3.611743 3.417037 4.661878 2.292355 18 H 4.119398 4.551373 3.676699 5.444744 1.096484 19 H 3.009140 4.440210 4.479437 5.532985 3.263107 20 H 4.103803 4.003610 3.970035 4.957819 3.266002 21 H 2.735133 2.836607 1.907134 3.656972 1.102644 22 O 3.603829 3.433512 2.839377 4.379267 1.458684 23 O 2.551313 3.803708 3.362222 4.864209 1.458265 16 17 18 19 20 16 C 0.000000 17 C 1.345356 0.000000 18 H 3.016132 3.018770 0.000000 19 H 1.068330 2.245418 3.921912 0.000000 20 H 2.245775 1.069725 3.935182 2.898948 0.000000 21 H 2.976226 2.974790 1.874553 3.879852 3.871134 22 O 2.260210 1.405081 2.083063 3.321884 2.071349 23 O 1.405837 2.262463 2.086257 2.068272 3.325075 21 22 23 21 H 0.000000 22 O 2.085177 0.000000 23 O 2.081415 2.332790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.677536 0.361096 -0.778692 2 6 0 -1.870646 1.368330 -0.082143 3 6 0 -1.057942 1.006170 0.923759 4 6 0 -2.423886 -0.947436 -0.610089 5 1 0 -3.471328 0.723933 -1.425949 6 1 0 -1.956366 2.394948 -0.426227 7 1 0 -0.411265 1.706447 1.445326 8 1 0 -2.987560 -1.723691 -1.119204 9 6 0 -1.304731 -1.417686 0.276018 10 1 0 -1.531077 -2.410658 0.706350 11 1 0 -0.395218 -1.555043 -0.354462 12 6 0 -1.003320 -0.414806 1.404094 13 1 0 -0.017389 -0.635633 1.857237 14 1 0 -1.751475 -0.533656 2.218314 15 6 0 2.412165 -0.614288 0.607373 16 6 0 1.557624 0.099303 -1.395433 17 6 0 1.574611 1.163608 -0.572663 18 1 0 3.489241 -0.753630 0.758265 19 1 0 1.261092 -0.099735 -2.402300 20 1 0 1.267766 2.187246 -0.620848 21 1 0 1.737950 -1.137369 1.305687 22 8 0 2.118988 0.813060 0.674343 23 8 0 2.071960 -1.036674 -0.746285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8903668 0.7432847 0.7086714 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0321896530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.014276 0.001768 0.005304 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.574473186570E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9985 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 -0.000132685 0.000217339 0.000084975 2 6 0.000180370 0.000221431 -0.000306453 3 6 0.000837164 -0.001218361 -0.000240864 4 6 0.000055054 -0.000433688 -0.000171176 5 1 -0.000054819 0.000008529 0.000006753 6 1 0.000053642 0.000036959 0.000048397 7 1 0.000767302 -0.000712119 0.000885804 8 1 -0.000048645 -0.000053886 -0.000026545 9 6 0.000084229 0.000209285 -0.000095207 10 1 0.000251519 -0.000067732 -0.000007227 11 1 -0.000030482 0.000184751 0.000139694 12 6 0.000338729 0.001105805 0.000655415 13 1 -0.000397832 0.000493546 -0.000305189 14 1 -0.000288731 0.000066153 0.000245892 15 6 0.000688866 -0.000231008 -0.000531564 16 6 -0.000509808 -0.000187300 0.000153856 17 6 -0.000639331 0.000800481 -0.000471489 18 1 0.000066821 0.000039006 -0.000071254 19 1 0.000226263 0.000079721 0.000211110 20 1 -0.001073224 0.000594153 -0.000178571 21 1 -0.000814155 -0.000587561 -0.000142352 22 8 0.000198457 -0.000066622 0.000151667 23 8 0.000241299 -0.000498882 -0.000035670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218361 RMS 0.000428251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001409034 RMS 0.000235831 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00002 0.00157 0.00273 0.00381 0.00565 Eigenvalues --- 0.00703 0.00841 0.00892 0.01071 0.01436 Eigenvalues --- 0.01561 0.01640 0.01820 0.01949 0.02133 Eigenvalues --- 0.02399 0.02538 0.02690 0.03275 0.03359 Eigenvalues --- 0.03414 0.03647 0.03884 0.04725 0.05560 Eigenvalues --- 0.05670 0.05787 0.06388 0.07229 0.07700 Eigenvalues --- 0.08174 0.08695 0.09950 0.10440 0.10704 Eigenvalues --- 0.10984 0.13305 0.14315 0.14926 0.20647 Eigenvalues --- 0.22579 0.23287 0.23557 0.23994 0.24534 Eigenvalues --- 0.24777 0.25098 0.25311 0.25822 0.26475 Eigenvalues --- 0.27335 0.27393 0.28052 0.31517 0.31793 Eigenvalues --- 0.33086 0.34832 0.38347 0.39894 0.42017 Eigenvalues --- 0.64341 0.65105 0.71318 Eigenvectors required to have negative eigenvalues: R18 R12 D51 D48 D50 1 -0.47429 0.30255 -0.30233 0.25338 0.25064 D49 D62 A46 D66 D29 1 0.24914 0.20376 0.20182 0.19919 -0.15086 RFO step: Lambda0=1.441383421D-04 Lambda=-6.89366833D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03328868 RMS(Int)= 0.00154985 Iteration 2 RMS(Cart)= 0.00143322 RMS(Int)= 0.00040130 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00040130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77138 -0.00011 0.00000 -0.00057 -0.00040 2.77099 R2 2.53887 -0.00023 0.00000 -0.00033 -0.00015 2.53872 R3 2.05337 -0.00005 0.00000 0.00007 0.00007 2.05344 R4 2.53779 0.00012 0.00000 -0.00019 -0.00023 2.53756 R5 2.05249 -0.00005 0.00000 0.00012 0.00012 2.05261 R6 2.05330 0.00038 0.00000 0.00039 0.00035 2.05365 R7 2.83640 0.00141 0.00000 0.00062 -0.00031 2.83609 R8 5.73008 0.00060 0.00000 0.06246 0.06226 5.79234 R9 2.05233 -0.00006 0.00000 0.00017 0.00017 2.05250 R10 2.84014 0.00013 0.00000 -0.00047 -0.00046 2.83969 R11 5.44774 0.00060 0.00000 0.09882 0.09880 5.54654 R12 5.11253 0.00045 0.00000 0.20420 0.20407 5.31660 R13 2.08933 -0.00002 0.00000 0.00030 0.00030 2.08963 R14 2.10735 -0.00004 0.00000 0.00011 0.00011 2.10746 R15 2.90869 0.00024 0.00000 0.00052 0.00043 2.90912 R16 2.09254 0.00049 0.00000 0.00189 0.00165 2.09419 R17 2.10161 0.00003 0.00000 -0.00049 -0.00049 2.10111 R18 3.60396 0.00009 0.00000 -0.14427 -0.14429 3.45967 R19 2.07205 -0.00006 0.00000 -0.00033 -0.00033 2.07173 R20 2.08370 -0.00050 0.00000 0.00134 0.00185 2.08555 R21 2.75651 -0.00032 0.00000 -0.00021 0.00030 2.75681 R22 2.75572 -0.00035 0.00000 -0.00018 -0.00025 2.75547 R23 2.54235 -0.00051 0.00000 -0.00009 0.00003 2.54238 R24 2.01885 -0.00009 0.00000 -0.00016 -0.00016 2.01869 R25 2.65665 -0.00077 0.00000 -0.00030 -0.00021 2.65644 R26 2.02149 -0.00072 0.00000 -0.00089 -0.00049 2.02100 R27 2.65522 -0.00038 0.00000 -0.00034 0.00007 2.65528 A1 2.10069 0.00020 0.00000 0.00049 0.00049 2.10118 A2 2.04375 -0.00011 0.00000 -0.00018 -0.00018 2.04356 A3 2.13874 -0.00009 0.00000 -0.00031 -0.00031 2.13844 A4 2.09844 0.00000 0.00000 0.00114 0.00088 2.09933 A5 2.04349 -0.00002 0.00000 -0.00018 -0.00006 2.04343 A6 2.14118 0.00002 0.00000 -0.00093 -0.00081 2.14037 A7 2.14828 0.00003 0.00000 -0.00163 -0.00104 2.14723 A8 2.11418 -0.00013 0.00000 0.00173 0.00193 2.11611 A9 1.71302 0.00016 0.00000 -0.03295 -0.03238 1.68065 A10 2.02069 0.00011 0.00000 -0.00011 -0.00089 2.01980 A11 1.74720 -0.00020 0.00000 0.01642 0.01558 1.76278 A12 2.14043 -0.00011 0.00000 -0.00054 -0.00046 2.13998 A13 2.11685 0.00018 0.00000 0.00146 0.00129 2.11814 A14 2.02554 -0.00007 0.00000 -0.00093 -0.00085 2.02469 A15 1.68837 -0.00003 0.00000 -0.02944 -0.02942 1.65895 A16 1.93696 0.00004 0.00000 -0.00152 -0.00126 1.93571 A17 1.88865 -0.00007 0.00000 -0.00037 -0.00053 1.88812 A18 1.95417 -0.00003 0.00000 0.00360 0.00343 1.95761 A19 1.85084 -0.00001 0.00000 0.00005 0.00003 1.85087 A20 1.91771 0.00001 0.00000 -0.00090 -0.00095 1.91676 A21 1.91230 0.00006 0.00000 -0.00106 -0.00092 1.91138 A22 1.95538 -0.00019 0.00000 0.00285 0.00298 1.95835 A23 1.93067 -0.00018 0.00000 -0.00065 -0.00187 1.92881 A24 1.88703 0.00013 0.00000 0.00026 0.00059 1.88762 A25 1.92233 0.00020 0.00000 -0.00418 -0.00370 1.91863 A26 1.91262 0.00001 0.00000 0.00120 0.00100 1.91363 A27 1.85257 0.00004 0.00000 0.00050 0.00099 1.85356 A28 2.42435 -0.00012 0.00000 0.02022 0.01770 2.44205 A29 2.04114 -0.00014 0.00000 0.00106 0.00115 2.04228 A30 1.89174 -0.00007 0.00000 0.00036 0.00019 1.89193 A31 1.89663 -0.00004 0.00000 0.00011 0.00025 1.89688 A32 1.88833 0.00012 0.00000 -0.00112 -0.00047 1.88786 A33 1.88370 -0.00005 0.00000 -0.00074 -0.00125 1.88245 A34 1.85371 0.00022 0.00000 0.00027 0.00005 1.85376 A35 2.38513 0.00001 0.00000 0.00003 -0.00010 2.38504 A36 1.93075 0.00006 0.00000 -0.00010 0.00015 1.93089 A37 1.96730 -0.00006 0.00000 0.00008 -0.00004 1.96725 A38 1.82324 -0.00006 0.00000 -0.01081 -0.01034 1.81290 A39 1.39273 0.00006 0.00000 0.03971 0.03969 1.43243 A40 1.45597 0.00010 0.00000 -0.03535 -0.03612 1.41986 A41 2.17531 0.00000 0.00000 -0.02117 -0.02123 2.15408 A42 1.25835 0.00008 0.00000 -0.04698 -0.04743 1.21092 A43 2.38306 -0.00004 0.00000 0.00051 0.00027 2.38333 A44 1.92867 0.00024 0.00000 0.00028 -0.00010 1.92858 A45 1.97126 -0.00019 0.00000 -0.00071 -0.00010 1.97116 A46 2.24099 0.00020 0.00000 0.06869 0.06795 2.30894 A47 1.85589 -0.00039 0.00000 -0.00049 -0.00030 1.85559 A48 1.85452 -0.00011 0.00000 -0.00026 -0.00013 1.85439 D1 -0.23276 -0.00003 0.00000 0.00561 0.00540 -0.22736 D2 2.89568 -0.00001 0.00000 0.00730 0.00718 2.90286 D3 2.91199 0.00001 0.00000 0.00502 0.00489 2.91688 D4 -0.24275 0.00003 0.00000 0.00671 0.00667 -0.23609 D5 -3.12449 0.00007 0.00000 -0.00080 -0.00072 -3.12521 D6 -0.01330 0.00001 0.00000 -0.00119 -0.00128 -0.01458 D7 0.01376 0.00003 0.00000 -0.00018 -0.00017 0.01359 D8 3.12496 -0.00003 0.00000 -0.00057 -0.00074 3.12422 D9 3.09832 0.00001 0.00000 0.00353 0.00361 3.10194 D10 -0.05285 0.00007 0.00000 0.00261 0.00291 -0.04994 D11 1.81594 -0.00010 0.00000 0.00088 0.00065 1.81659 D12 -0.02936 -0.00001 0.00000 0.00175 0.00173 -0.02763 D13 3.10265 0.00005 0.00000 0.00082 0.00103 3.10367 D14 -1.31174 -0.00013 0.00000 -0.00091 -0.00123 -1.31298 D15 -1.19105 -0.00041 0.00000 0.02498 0.02395 -1.16709 D16 1.95966 -0.00047 0.00000 0.02585 0.02460 1.98426 D17 0.52715 -0.00015 0.00000 -0.01394 -0.01399 0.51316 D18 2.67933 -0.00016 0.00000 -0.01777 -0.01801 2.66132 D19 -1.58223 -0.00013 0.00000 -0.01738 -0.01750 -1.59974 D20 -2.62336 -0.00009 0.00000 -0.01480 -0.01464 -2.63800 D21 -0.47118 -0.00010 0.00000 -0.01864 -0.01866 -0.48984 D22 1.55044 -0.00007 0.00000 -0.01825 -0.01816 1.53229 D23 -1.32316 -0.00016 0.00000 0.01455 0.01434 -1.30882 D24 0.82902 -0.00017 0.00000 0.01071 0.01032 0.83934 D25 2.85064 -0.00014 0.00000 0.01110 0.01082 2.86147 D26 -1.26586 0.00028 0.00000 -0.05075 -0.05060 -1.31646 D27 1.10188 0.00024 0.00000 -0.04296 -0.04278 1.05910 D28 3.10556 0.00001 0.00000 -0.04314 -0.04308 3.06248 D29 0.89459 0.00013 0.00000 -0.05436 -0.05424 0.84034 D30 -3.02086 0.00009 0.00000 -0.04656 -0.04642 -3.06728 D31 -1.01718 -0.00014 0.00000 -0.04675 -0.04672 -1.06390 D32 2.63830 0.00008 0.00000 -0.00962 -0.00943 2.62887 D33 -1.62095 0.00005 0.00000 -0.01062 -0.01040 -1.63135 D34 0.48836 0.00006 0.00000 -0.00994 -0.00976 0.47860 D35 -0.53179 0.00002 0.00000 -0.00999 -0.00996 -0.54175 D36 1.49215 -0.00001 0.00000 -0.01099 -0.01093 1.48122 D37 -2.68172 0.00000 0.00000 -0.01030 -0.01029 -2.69201 D38 2.02124 0.00027 0.00000 -0.03460 -0.03447 1.98677 D39 -0.70931 0.00016 0.00000 0.01684 0.01663 -0.69268 D40 -2.86618 0.00037 0.00000 0.01869 0.01963 -2.84655 D41 1.38520 0.00020 0.00000 0.01981 0.01999 1.40518 D42 -2.87008 0.00011 0.00000 0.01691 0.01652 -2.85356 D43 1.25623 0.00033 0.00000 0.01877 0.01952 1.27575 D44 -0.77558 0.00016 0.00000 0.01988 0.01988 -0.75570 D45 1.38624 0.00009 0.00000 0.01798 0.01756 1.40380 D46 -0.77063 0.00030 0.00000 0.01984 0.02056 -0.75007 D47 -2.80244 0.00013 0.00000 0.02095 0.02092 -2.78152 D48 -1.44795 0.00030 0.00000 0.08846 0.08887 -1.35908 D49 0.72323 0.00008 0.00000 0.08870 0.08876 0.81199 D50 2.79225 0.00022 0.00000 0.08821 0.08857 2.88082 D51 1.00202 -0.00012 0.00000 -0.12612 -0.12676 0.87526 D52 2.65115 0.00017 0.00000 0.03821 0.03852 2.68968 D53 0.51039 0.00027 0.00000 0.03788 0.03784 0.54823 D54 -1.48854 -0.00002 0.00000 0.03851 0.03866 -1.44988 D55 2.08223 -0.00008 0.00000 0.00623 0.00636 2.08860 D56 -1.97161 -0.00022 0.00000 0.00704 0.00760 -1.96401 D57 0.04698 -0.00011 0.00000 0.00579 0.00595 0.05294 D58 -2.07075 0.00008 0.00000 -0.00593 -0.00591 -2.07666 D59 1.98294 0.00031 0.00000 -0.00683 -0.00666 1.97628 D60 -0.03879 0.00009 0.00000 -0.00532 -0.00554 -0.04433 D61 1.62018 -0.00012 0.00000 0.04035 0.04085 1.66103 D62 1.73131 -0.00024 0.00000 0.06205 0.06180 1.79311 D63 0.04312 -0.00013 0.00000 -0.00703 -0.00703 0.03609 D64 -3.12207 0.00002 0.00000 -0.00229 -0.00238 -3.12445 D65 -1.52645 -0.00016 0.00000 0.04346 0.04397 -1.48249 D66 -1.41532 -0.00027 0.00000 0.06517 0.06491 -1.35041 D67 -3.10351 -0.00016 0.00000 -0.00391 -0.00392 -3.10743 D68 0.01448 -0.00001 0.00000 0.00083 0.00073 0.01521 D69 0.01615 -0.00005 0.00000 0.00291 0.00311 0.01926 D70 -3.12919 -0.00007 0.00000 0.00523 0.00543 -3.12376 D71 1.75922 0.00004 0.00000 -0.02839 -0.02807 1.73115 D72 2.07517 0.00006 0.00000 -0.03844 -0.03814 2.03703 D73 -0.03883 0.00008 0.00000 -0.00421 -0.00425 -0.04307 D74 3.08514 0.00019 0.00000 -0.00065 -0.00077 3.08437 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.164220 0.001800 NO RMS Displacement 0.034001 0.001200 NO Predicted change in Energy=-1.567121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260303 0.000551 0.169062 2 6 0 -1.147651 -1.006370 0.759726 3 6 0 -2.053361 -0.651325 1.685357 4 6 0 -0.507329 1.309641 0.342478 5 1 0 0.587241 -0.362931 -0.405680 6 1 0 -1.040660 -2.027940 0.406499 7 1 0 -2.756537 -1.353159 2.125798 8 1 0 0.117055 2.085583 -0.090821 9 6 0 -1.699996 1.783579 1.124162 10 1 0 -1.494979 2.758174 1.604673 11 1 0 -2.536345 1.962596 0.408492 12 6 0 -2.142095 0.760633 2.186236 13 1 0 -3.172487 0.988651 2.524470 14 1 0 -1.493526 0.850823 3.084825 15 6 0 -5.426093 0.941713 1.038527 16 6 0 -4.384510 0.346234 -0.913340 17 6 0 -4.491833 -0.768729 -0.168113 18 1 0 -6.510837 1.089968 1.095520 19 1 0 -3.985070 0.606134 -1.869398 20 1 0 -4.192065 -1.791744 -0.253752 21 1 0 -4.814293 1.406746 1.830633 22 8 0 -5.156668 -0.492035 1.038447 23 8 0 -4.952697 1.444981 -0.245518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466342 0.000000 3 C 2.437038 1.342818 0.000000 4 C 1.343433 2.438855 2.835301 0.000000 5 H 1.086636 2.186786 3.380590 2.134320 0.000000 6 H 2.186346 1.086196 2.134504 3.380531 2.466162 7 H 3.448554 2.138908 1.086744 3.915312 4.309267 8 H 2.134782 3.447185 3.918697 1.086135 2.513052 9 C 2.482765 2.867353 2.523602 1.502698 3.489896 10 H 3.345129 3.873805 3.455863 2.160286 4.256578 11 H 3.014518 3.296453 2.948940 2.132514 3.978410 12 C 2.861443 2.479143 1.500793 2.524542 3.928066 13 H 3.873642 3.345802 2.155475 3.459362 4.954604 14 H 3.278029 2.995810 2.127998 2.950180 4.241039 15 C 5.322325 4.709334 3.785694 4.981375 6.320444 16 C 4.277870 3.886636 3.630786 4.187811 5.047666 17 C 4.314085 3.478637 3.065172 4.522898 5.100795 18 H 6.412046 5.768116 4.821732 6.054539 7.399137 19 H 4.289049 4.190873 4.236625 4.181149 4.897712 20 H 4.341641 3.303393 3.103990 4.852974 4.990626 21 H 5.047478 4.518212 3.446666 4.557848 6.108144 22 O 4.997285 4.051474 3.174016 5.034557 5.924074 23 O 4.927151 4.636595 4.065578 4.486129 5.829675 6 7 8 9 10 6 H 0.000000 7 H 2.521021 0.000000 8 H 4.302174 4.999587 0.000000 9 C 3.934138 3.458132 2.206596 0.000000 10 H 4.954686 4.331992 2.434283 1.105784 0.000000 11 H 4.261626 3.740569 2.702771 1.115218 1.774328 12 C 3.486655 2.202114 3.470481 1.539438 2.178794 13 H 4.257969 2.411644 4.343281 2.181972 2.606007 14 H 3.958003 2.715228 3.768730 2.181023 2.414299 15 C 5.333884 3.684444 5.771512 3.820977 4.367346 16 C 4.308133 3.843773 4.895504 3.663876 4.528492 17 C 3.718385 2.935104 5.421709 3.997325 4.956103 18 H 6.333951 4.596206 6.806439 4.860670 5.310461 19 H 4.559343 4.616245 4.709516 3.945801 4.785500 20 H 3.228478 2.813424 5.799028 4.570776 5.606227 21 H 5.297691 3.455222 5.335823 3.215579 3.590998 22 O 4.438454 2.772092 5.977584 4.139365 4.928736 23 O 5.271654 4.275026 5.112405 3.545523 4.135638 11 12 13 14 15 11 H 0.000000 12 C 2.181863 0.000000 13 H 2.414666 1.108198 0.000000 14 H 3.079979 1.111861 1.775360 0.000000 15 C 3.128864 3.483486 2.699809 4.434036 0.000000 16 C 2.788472 3.848055 3.701383 4.959609 2.291130 17 C 3.408305 3.661035 3.475494 4.711093 2.292255 18 H 4.126751 4.514869 3.632733 5.402586 1.096311 19 H 3.021188 4.457421 4.484717 5.550855 3.262697 20 H 4.156326 4.082959 4.060622 5.040969 3.265670 21 H 2.742354 2.772104 1.830777 3.592985 1.103624 22 O 3.645291 3.460383 2.887502 4.405625 1.458844 23 O 2.556249 3.779054 3.324187 4.838395 1.458134 16 17 18 19 20 16 C 0.000000 17 C 1.345372 0.000000 18 H 3.018266 3.021241 0.000000 19 H 1.068245 2.245313 3.924836 0.000000 20 H 2.245672 1.069465 3.937195 2.898789 0.000000 21 H 2.973010 2.971810 1.875900 3.875413 3.868096 22 O 2.260176 1.405115 2.083211 3.321774 2.071106 23 O 1.405727 2.262499 2.086197 2.068080 3.324909 21 22 23 21 H 0.000000 22 O 2.085701 0.000000 23 O 2.081111 2.332853 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.650014 0.422784 -0.777000 2 6 0 -1.833135 1.383954 -0.029323 3 6 0 -1.040824 0.965585 0.970863 4 6 0 -2.428716 -0.896701 -0.655352 5 1 0 -3.424802 0.828194 -1.422077 6 1 0 -1.895600 2.425685 -0.330511 7 1 0 -0.390627 1.632974 1.530191 8 1 0 -3.001700 -1.639281 -1.203033 9 6 0 -1.335200 -1.428104 0.227789 10 1 0 -1.597143 -2.427351 0.622316 11 1 0 -0.422792 -1.572800 -0.396940 12 6 0 -1.014696 -0.474396 1.392944 13 1 0 -0.030683 -0.732411 1.832546 14 1 0 -1.762427 -0.611150 2.204382 15 6 0 2.378760 -0.620170 0.619717 16 6 0 1.570066 0.100382 -1.399217 17 6 0 1.594682 1.168086 -0.581031 18 1 0 3.449309 -0.782446 0.791442 19 1 0 1.282204 -0.098372 -2.408563 20 1 0 1.309999 2.197342 -0.638845 21 1 0 1.678582 -1.125149 1.307273 22 8 0 2.115708 0.813701 0.674872 23 8 0 2.054310 -1.041671 -0.737936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8758302 0.7471278 0.7130113 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.1113149936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012437 0.001832 0.004673 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576110299015E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9984 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 -0.000145734 0.000248561 0.000090852 2 6 0.000233258 0.000186999 -0.000255834 3 6 0.000760582 -0.001199685 -0.000204578 4 6 0.000048937 -0.000470422 -0.000128944 5 1 -0.000045093 0.000009848 0.000011781 6 1 0.000048963 0.000035704 0.000030987 7 1 0.000587506 -0.000687638 0.000672339 8 1 -0.000035566 -0.000050867 -0.000011574 9 6 0.000053521 0.000169448 -0.000107691 10 1 0.000207426 -0.000059125 -0.000023547 11 1 -0.000033933 0.000137626 0.000113725 12 6 0.000352334 0.001182446 0.000449628 13 1 -0.000471364 0.000537656 -0.000156670 14 1 -0.000240602 0.000072976 0.000227661 15 6 0.000601502 -0.000322344 -0.000585644 16 6 -0.000281554 -0.000216398 0.000205030 17 6 -0.000732430 0.000842790 -0.000401988 18 1 0.000058969 0.000031039 -0.000060628 19 1 0.000163523 0.000058887 0.000147368 20 1 -0.000912037 0.000532534 -0.000064014 21 1 -0.000688817 -0.000667470 -0.000001058 22 8 0.000230829 0.000062276 0.000142367 23 8 0.000239780 -0.000434840 -0.000089568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199685 RMS 0.000401849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410780 RMS 0.000227235 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00144 0.00272 0.00379 0.00565 Eigenvalues --- 0.00703 0.00839 0.00892 0.01068 0.01439 Eigenvalues --- 0.01560 0.01642 0.01822 0.01947 0.02133 Eigenvalues --- 0.02399 0.02538 0.02696 0.03276 0.03360 Eigenvalues --- 0.03415 0.03641 0.03884 0.04724 0.05552 Eigenvalues --- 0.05689 0.05789 0.06386 0.07208 0.07701 Eigenvalues --- 0.08175 0.08698 0.09956 0.10440 0.10704 Eigenvalues --- 0.10984 0.13244 0.14318 0.14937 0.20654 Eigenvalues --- 0.22620 0.23277 0.23544 0.24010 0.24534 Eigenvalues --- 0.24777 0.25102 0.25314 0.25827 0.26476 Eigenvalues --- 0.27328 0.27392 0.28052 0.31494 0.31793 Eigenvalues --- 0.33108 0.34852 0.38354 0.39865 0.42022 Eigenvalues --- 0.64349 0.65095 0.71323 Eigenvectors required to have negative eigenvalues: R18 R12 D51 D48 D50 1 -0.47205 0.34363 -0.31127 0.25033 0.24813 D49 A46 D62 D66 A42 1 0.24648 0.20321 0.19588 0.18930 -0.14387 RFO step: Lambda0=7.960532877D-05 Lambda=-5.51674631D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.150 Iteration 1 RMS(Cart)= 0.03641329 RMS(Int)= 0.00178113 Iteration 2 RMS(Cart)= 0.00172507 RMS(Int)= 0.00045271 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00045270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77099 -0.00014 0.00000 0.00001 0.00017 2.77116 R2 2.53872 -0.00028 0.00000 0.00013 0.00029 2.53901 R3 2.05344 -0.00004 0.00000 0.00002 0.00002 2.05347 R4 2.53756 0.00012 0.00000 -0.00013 -0.00016 2.53740 R5 2.05261 -0.00004 0.00000 0.00004 0.00004 2.05265 R6 2.05365 0.00038 0.00000 0.00056 0.00048 2.05413 R7 2.83609 0.00141 0.00000 -0.00136 -0.00239 2.83370 R8 5.79234 0.00052 0.00000 0.05111 0.05088 5.84321 R9 2.05250 -0.00005 0.00000 0.00004 0.00004 2.05253 R10 2.83969 0.00012 0.00000 -0.00009 -0.00010 2.83959 R11 5.54654 0.00053 0.00000 0.06834 0.06818 5.61472 R12 5.31660 0.00032 0.00000 0.18054 0.18029 5.49690 R13 2.08963 -0.00002 0.00000 0.00011 0.00011 2.08973 R14 2.10746 -0.00003 0.00000 0.00011 0.00011 2.10757 R15 2.90912 0.00018 0.00000 0.00009 0.00000 2.90912 R16 2.09419 0.00054 0.00000 0.00182 0.00159 2.09578 R17 2.10111 0.00005 0.00000 -0.00025 -0.00025 2.10086 R18 3.45967 0.00000 0.00000 -0.18321 -0.18302 3.27665 R19 2.07173 -0.00006 0.00000 -0.00051 -0.00051 2.07122 R20 2.08555 -0.00043 0.00000 0.00382 0.00457 2.09012 R21 2.75681 -0.00044 0.00000 0.00024 0.00073 2.75754 R22 2.75547 -0.00027 0.00000 0.00006 0.00007 2.75555 R23 2.54238 -0.00051 0.00000 0.00017 0.00028 2.54266 R24 2.01869 -0.00006 0.00000 -0.00010 -0.00010 2.01859 R25 2.65644 -0.00071 0.00000 0.00026 0.00045 2.65689 R26 2.02100 -0.00063 0.00000 0.00081 0.00130 2.02230 R27 2.65528 -0.00040 0.00000 0.00008 0.00055 2.65583 A1 2.10118 0.00019 0.00000 0.00005 0.00006 2.10125 A2 2.04356 -0.00010 0.00000 0.00000 0.00000 2.04356 A3 2.13844 -0.00009 0.00000 -0.00005 -0.00006 2.13838 A4 2.09933 -0.00001 0.00000 0.00005 -0.00016 2.09916 A5 2.04343 -0.00002 0.00000 0.00022 0.00032 2.04375 A6 2.14037 0.00003 0.00000 -0.00026 -0.00015 2.14022 A7 2.14723 0.00000 0.00000 -0.00141 -0.00083 2.14640 A8 2.11611 -0.00012 0.00000 0.00104 0.00121 2.11732 A9 1.68065 0.00018 0.00000 -0.02861 -0.02791 1.65274 A10 2.01980 0.00013 0.00000 0.00038 -0.00036 2.01944 A11 1.76278 -0.00022 0.00000 0.01938 0.01847 1.78125 A12 2.13998 -0.00012 0.00000 -0.00003 0.00005 2.14003 A13 2.11814 0.00020 0.00000 0.00022 0.00005 2.11819 A14 2.02469 -0.00008 0.00000 -0.00020 -0.00011 2.02458 A15 1.65895 -0.00001 0.00000 -0.02129 -0.02132 1.63763 A16 1.93571 0.00004 0.00000 -0.00015 0.00011 1.93581 A17 1.88812 -0.00006 0.00000 -0.00033 -0.00050 1.88762 A18 1.95761 -0.00004 0.00000 0.00108 0.00094 1.95855 A19 1.85087 -0.00001 0.00000 0.00004 0.00003 1.85089 A20 1.91676 0.00001 0.00000 -0.00028 -0.00034 1.91643 A21 1.91138 0.00006 0.00000 -0.00043 -0.00030 1.91107 A22 1.95835 -0.00021 0.00000 0.00110 0.00133 1.95968 A23 1.92881 -0.00016 0.00000 -0.00151 -0.00264 1.92616 A24 1.88762 0.00013 0.00000 0.00085 0.00111 1.88873 A25 1.91863 0.00023 0.00000 -0.00149 -0.00126 1.91737 A26 1.91363 0.00003 0.00000 0.00058 0.00039 1.91402 A27 1.85356 0.00000 0.00000 0.00050 0.00112 1.85468 A28 2.44205 -0.00020 0.00000 0.00741 0.00428 2.44633 A29 2.04228 -0.00014 0.00000 0.00181 0.00175 2.04403 A30 1.89193 -0.00008 0.00000 0.00025 -0.00001 1.89192 A31 1.89688 -0.00002 0.00000 0.00051 0.00069 1.89757 A32 1.88786 0.00011 0.00000 -0.00121 -0.00024 1.88762 A33 1.88245 -0.00006 0.00000 -0.00130 -0.00181 1.88064 A34 1.85376 0.00022 0.00000 -0.00024 -0.00060 1.85316 A35 2.38504 0.00002 0.00000 0.00011 0.00001 2.38505 A36 1.93089 0.00002 0.00000 0.00004 0.00024 1.93113 A37 1.96725 -0.00004 0.00000 -0.00015 -0.00025 1.96700 A38 1.81290 -0.00006 0.00000 -0.00910 -0.00862 1.80427 A39 1.43243 0.00004 0.00000 0.04136 0.04135 1.47377 A40 1.41986 0.00009 0.00000 -0.04383 -0.04463 1.37523 A41 2.15408 0.00002 0.00000 -0.02011 -0.02025 2.13382 A42 1.21092 0.00009 0.00000 -0.05582 -0.05644 1.15449 A43 2.38333 -0.00007 0.00000 -0.00029 -0.00054 2.38278 A44 1.92858 0.00026 0.00000 -0.00023 -0.00064 1.92794 A45 1.97116 -0.00019 0.00000 0.00052 0.00119 1.97234 A46 2.30894 0.00024 0.00000 0.08161 0.08148 2.39043 A47 1.85559 -0.00035 0.00000 0.00000 0.00030 1.85590 A48 1.85439 -0.00014 0.00000 -0.00011 0.00008 1.85447 D1 -0.22736 -0.00005 0.00000 0.00094 0.00073 -0.22663 D2 2.90286 -0.00003 0.00000 0.00180 0.00169 2.90455 D3 2.91688 0.00000 0.00000 0.00088 0.00074 2.91762 D4 -0.23609 0.00002 0.00000 0.00173 0.00170 -0.23439 D5 -3.12521 0.00008 0.00000 -0.00010 -0.00003 -3.12524 D6 -0.01458 0.00002 0.00000 -0.00036 -0.00047 -0.01505 D7 0.01359 0.00003 0.00000 -0.00004 -0.00003 0.01355 D8 3.12422 -0.00003 0.00000 -0.00030 -0.00047 3.12374 D9 3.10194 0.00001 0.00000 0.00035 0.00045 3.10238 D10 -0.04994 0.00007 0.00000 0.00213 0.00246 -0.04748 D11 1.81659 -0.00012 0.00000 0.00674 0.00650 1.82309 D12 -0.02763 -0.00001 0.00000 -0.00056 -0.00057 -0.02820 D13 3.10367 0.00005 0.00000 0.00122 0.00145 3.10512 D14 -1.31298 -0.00014 0.00000 0.00583 0.00548 -1.30749 D15 -1.16709 -0.00041 0.00000 0.02802 0.02677 -1.14033 D16 1.98426 -0.00047 0.00000 0.02632 0.02485 2.00910 D17 0.51316 -0.00011 0.00000 -0.00533 -0.00542 0.50775 D18 2.66132 -0.00008 0.00000 -0.00758 -0.00803 2.65329 D19 -1.59974 -0.00010 0.00000 -0.00731 -0.00749 -1.60723 D20 -2.63800 -0.00006 0.00000 -0.00368 -0.00354 -2.64155 D21 -0.48984 -0.00002 0.00000 -0.00593 -0.00616 -0.49600 D22 1.53229 -0.00004 0.00000 -0.00567 -0.00562 1.52667 D23 -1.30882 -0.00013 0.00000 0.01617 0.01583 -1.29299 D24 0.83934 -0.00010 0.00000 0.01393 0.01322 0.85255 D25 2.86147 -0.00012 0.00000 0.01419 0.01376 2.87522 D26 -1.31646 0.00029 0.00000 -0.05567 -0.05560 -1.37206 D27 1.05910 0.00022 0.00000 -0.04773 -0.04748 1.01162 D28 3.06248 0.00000 0.00000 -0.04698 -0.04706 3.01542 D29 0.84034 0.00016 0.00000 -0.05828 -0.05831 0.78204 D30 -3.06728 0.00009 0.00000 -0.05034 -0.05019 -3.11747 D31 -1.06390 -0.00013 0.00000 -0.04959 -0.04977 -1.11367 D32 2.62887 0.00009 0.00000 -0.00268 -0.00249 2.62638 D33 -1.63135 0.00007 0.00000 -0.00290 -0.00269 -1.63404 D34 0.47860 0.00008 0.00000 -0.00298 -0.00281 0.47579 D35 -0.54175 0.00003 0.00000 -0.00292 -0.00290 -0.54464 D36 1.48122 0.00001 0.00000 -0.00314 -0.00310 1.47812 D37 -2.69201 0.00002 0.00000 -0.00323 -0.00322 -2.69523 D38 1.98677 0.00028 0.00000 -0.03782 -0.03780 1.94897 D39 -0.69268 0.00012 0.00000 0.00547 0.00529 -0.68739 D40 -2.84655 0.00031 0.00000 0.00774 0.00868 -2.83788 D41 1.40518 0.00016 0.00000 0.00766 0.00782 1.41300 D42 -2.85356 0.00009 0.00000 0.00511 0.00473 -2.84884 D43 1.27575 0.00029 0.00000 0.00737 0.00812 1.28386 D44 -0.75570 0.00014 0.00000 0.00729 0.00726 -0.74844 D45 1.40380 0.00007 0.00000 0.00547 0.00506 1.40886 D46 -0.75007 0.00026 0.00000 0.00773 0.00845 -0.74162 D47 -2.78152 0.00011 0.00000 0.00765 0.00759 -2.77393 D48 -1.35908 0.00026 0.00000 0.10064 0.10086 -1.25822 D49 0.81199 0.00004 0.00000 0.09995 0.09983 0.91182 D50 2.88082 0.00019 0.00000 0.10013 0.10027 2.98109 D51 0.87526 -0.00016 0.00000 -0.13443 -0.13497 0.74029 D52 2.68968 0.00017 0.00000 0.03293 0.03337 2.72305 D53 0.54823 0.00028 0.00000 0.03229 0.03233 0.58055 D54 -1.44988 0.00000 0.00000 0.03384 0.03406 -1.41582 D55 2.08860 -0.00007 0.00000 0.00978 0.00988 2.09847 D56 -1.96401 -0.00022 0.00000 0.01139 0.01189 -1.95211 D57 0.05294 -0.00012 0.00000 0.00919 0.00939 0.06233 D58 -2.07666 0.00008 0.00000 -0.00906 -0.00894 -2.08560 D59 1.97628 0.00030 0.00000 -0.01078 -0.01037 1.96591 D60 -0.04433 0.00009 0.00000 -0.00864 -0.00893 -0.05326 D61 1.66103 -0.00010 0.00000 0.05318 0.05367 1.71470 D62 1.79311 -0.00023 0.00000 0.07542 0.07529 1.86839 D63 0.03609 -0.00008 0.00000 0.00155 0.00152 0.03761 D64 -3.12445 0.00003 0.00000 0.00211 0.00198 -3.12247 D65 -1.48249 -0.00017 0.00000 0.05201 0.05246 -1.43002 D66 -1.35041 -0.00030 0.00000 0.07425 0.07408 -1.27633 D67 -3.10743 -0.00015 0.00000 0.00038 0.00032 -3.10711 D68 0.01521 -0.00004 0.00000 0.00094 0.00078 0.01599 D69 0.01926 -0.00004 0.00000 0.00498 0.00527 0.02453 D70 -3.12376 -0.00009 0.00000 0.00411 0.00437 -3.11939 D71 1.73115 0.00005 0.00000 -0.03153 -0.03114 1.70001 D72 2.03703 0.00008 0.00000 -0.04050 -0.04015 1.99688 D73 -0.04307 0.00010 0.00000 -0.00645 -0.00648 -0.04956 D74 3.08437 0.00019 0.00000 -0.00604 -0.00616 3.07821 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.175830 0.001800 NO RMS Displacement 0.037383 0.001200 NO Predicted change in Energy=-6.039511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275491 -0.012330 0.180318 2 6 0 -1.174924 -1.001572 0.782690 3 6 0 -2.075280 -0.624860 1.704854 4 6 0 -0.505512 1.301745 0.340090 5 1 0 0.566607 -0.392696 -0.391518 6 1 0 -1.080596 -2.028517 0.441584 7 1 0 -2.786438 -1.313739 2.153477 8 1 0 0.128208 2.065011 -0.102126 9 6 0 -1.691263 1.799297 1.117511 10 1 0 -1.472495 2.775033 1.589700 11 1 0 -2.524644 1.984065 0.399751 12 6 0 -2.149192 0.792640 2.188406 13 1 0 -3.180372 1.035032 2.516851 14 1 0 -1.505177 0.886397 3.089736 15 6 0 -5.392531 0.895853 1.060752 16 6 0 -4.393467 0.362136 -0.931138 17 6 0 -4.489281 -0.776957 -0.221415 18 1 0 -6.474144 1.048593 1.150719 19 1 0 -4.011588 0.653040 -1.885379 20 1 0 -4.192155 -1.797359 -0.346797 21 1 0 -4.754411 1.330904 1.852500 22 8 0 -5.133075 -0.539041 1.005000 23 8 0 -4.947816 1.439101 -0.217284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466435 0.000000 3 C 2.436933 1.342735 0.000000 4 C 1.343589 2.439114 2.835236 0.000000 5 H 1.086648 2.186876 3.380568 2.134436 0.000000 6 H 2.186656 1.086217 2.134361 3.381075 2.466424 7 H 3.448459 2.138569 1.086997 3.915578 4.309086 8 H 2.134969 3.447460 3.918666 1.086154 2.513217 9 C 2.482888 2.867678 2.523684 1.502647 3.489982 10 H 3.344932 3.873314 3.454835 2.160361 4.256485 11 H 3.015366 3.298850 2.951561 2.132138 3.978809 12 C 2.862018 2.478796 1.499531 2.525301 3.928942 13 H 3.872297 3.343185 2.153093 3.458945 4.953470 14 H 3.283984 2.999326 2.127631 2.955064 4.248234 15 C 5.271058 4.633114 3.705616 4.956516 6.267437 16 C 4.281739 3.893061 3.646451 4.197032 5.046117 17 C 4.301404 3.470395 3.092095 4.528433 5.073322 18 H 6.363217 5.693887 4.738936 6.028746 7.350373 19 H 4.320676 4.231193 4.274587 4.203106 4.927986 20 H 4.336409 3.318539 3.172568 4.864936 4.961945 21 H 4.966004 4.404278 3.320325 4.510142 6.026578 22 O 4.955163 3.991279 3.138036 5.024434 5.870097 23 O 4.908703 4.603427 4.025669 4.479241 5.813320 6 7 8 9 10 6 H 0.000000 7 H 2.520194 0.000000 8 H 4.302766 4.999886 0.000000 9 C 3.934711 3.458848 2.206489 0.000000 10 H 4.954377 4.331553 2.434884 1.105840 0.000000 11 H 4.264719 3.744276 2.701121 1.115277 1.774437 12 C 3.486002 2.200939 3.471602 1.539439 2.178589 13 H 4.254541 2.409139 4.343570 2.181673 2.608459 14 H 3.961023 2.712713 3.774263 2.181212 2.412079 15 C 5.246721 3.587209 5.761751 3.810356 4.379244 16 C 4.309837 3.860823 4.902304 3.682975 4.550689 17 C 3.691220 2.971183 5.423303 4.032210 4.999777 18 H 6.249947 4.492807 6.796601 4.841550 5.309406 19 H 4.603935 4.656348 4.723511 3.964235 4.798543 20 H 3.218195 2.908832 5.800285 4.618939 5.661567 21 H 5.174293 3.310234 5.310316 3.184726 3.595212 22 O 4.354142 2.725044 5.973936 4.162517 4.972404 23 O 5.235825 4.227315 5.115765 3.537875 4.138570 11 12 13 14 15 11 H 0.000000 12 C 2.181684 0.000000 13 H 2.410966 1.109036 0.000000 14 H 3.078995 1.111730 1.776673 0.000000 15 C 3.137818 3.435331 2.652026 4.385018 0.000000 16 C 2.809701 3.866996 3.716587 4.978403 2.291421 17 C 3.445125 3.707680 3.534777 4.757662 2.293056 18 H 4.127664 4.455055 3.565871 5.336359 1.096043 19 H 3.033883 4.481487 4.496273 5.575691 3.262767 20 H 4.199654 4.160415 4.152906 5.121735 3.267337 21 H 2.740249 2.681367 1.733927 3.505120 1.106043 22 O 3.679171 3.475252 2.928557 4.420367 1.459228 23 O 2.559196 3.746672 3.280644 4.805583 1.458172 16 17 18 19 20 16 C 0.000000 17 C 1.345518 0.000000 18 H 3.022345 3.025734 0.000000 19 H 1.068191 2.245408 3.929191 0.000000 20 H 2.246197 1.070152 3.943282 2.899016 0.000000 21 H 2.969417 2.968922 1.878743 3.870792 3.865110 22 O 2.260037 1.405407 2.083335 3.321608 2.072691 23 O 1.405967 2.263003 2.086529 2.068080 3.326029 21 22 23 21 H 0.000000 22 O 2.087663 0.000000 23 O 2.081614 2.332668 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.625381 0.491273 -0.762986 2 6 0 -1.790175 1.397507 0.031749 3 6 0 -1.014664 0.914991 1.015974 4 6 0 -2.437433 -0.837588 -0.699473 5 1 0 -3.385586 0.944263 -1.393614 6 1 0 -1.825989 2.453199 -0.221429 7 1 0 -0.352414 1.541146 1.608356 8 1 0 -3.024792 -1.540469 -1.283167 9 6 0 -1.363013 -1.435065 0.164582 10 1 0 -1.653048 -2.443138 0.514655 11 1 0 -0.451637 -1.576802 -0.462431 12 6 0 -1.022640 -0.541815 1.371282 13 1 0 -0.043005 -0.840604 1.796726 14 1 0 -1.772821 -0.699036 2.176548 15 6 0 2.331635 -0.630500 0.634753 16 6 0 1.590651 0.107453 -1.404113 17 6 0 1.617637 1.174900 -0.585428 18 1 0 3.391730 -0.819892 0.838812 19 1 0 1.322975 -0.085796 -2.420006 20 1 0 1.354235 2.210105 -0.650215 21 1 0 1.595187 -1.117776 1.300739 22 8 0 2.103758 0.810059 0.681752 23 8 0 2.036927 -1.044076 -0.732129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8650814 0.7526213 0.7186616 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3921728805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.015242 0.002004 0.005209 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576581972219E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9984 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 -0.000216268 0.000404718 0.000102215 2 6 0.000429220 0.000253039 -0.000283214 3 6 0.000737554 -0.001991705 -0.000440765 4 6 0.000071377 -0.000707108 -0.000117503 5 1 -0.000052432 0.000020635 0.000024218 6 1 0.000051412 0.000059220 0.000024812 7 1 0.000501267 -0.000749218 0.000558369 8 1 -0.000036433 -0.000070420 0.000006798 9 6 0.000068129 0.000219950 -0.000164053 10 1 0.000217198 -0.000067322 -0.000052186 11 1 -0.000055308 0.000120905 0.000120394 12 6 0.000630852 0.001722159 0.000608623 13 1 -0.000697394 0.000842489 0.000031490 14 1 -0.000236021 0.000101292 0.000257107 15 6 0.000683353 -0.000507390 -0.000851287 16 6 -0.000336528 -0.000265963 0.000381388 17 6 -0.000707401 0.000955099 -0.000302907 18 1 0.000081020 0.000031476 -0.000062432 19 1 0.000151017 0.000050601 0.000150469 20 1 -0.001073015 0.000909064 0.000138473 21 1 -0.000877120 -0.000908187 -0.000115201 22 8 0.000369605 0.000137356 0.000126546 23 8 0.000295917 -0.000560692 -0.000141355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991705 RMS 0.000534124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073730 RMS 0.000314286 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00026 0.00139 0.00274 0.00377 0.00565 Eigenvalues --- 0.00702 0.00837 0.00892 0.01063 0.01442 Eigenvalues --- 0.01559 0.01642 0.01824 0.01944 0.02131 Eigenvalues --- 0.02398 0.02535 0.02700 0.03275 0.03359 Eigenvalues --- 0.03413 0.03627 0.03883 0.04719 0.05536 Eigenvalues --- 0.05691 0.05789 0.06380 0.07176 0.07701 Eigenvalues --- 0.08171 0.08700 0.09956 0.10439 0.10704 Eigenvalues --- 0.10984 0.13154 0.14318 0.14942 0.20648 Eigenvalues --- 0.22633 0.23242 0.23518 0.24018 0.24515 Eigenvalues --- 0.24774 0.25102 0.25312 0.25817 0.26476 Eigenvalues --- 0.27314 0.27390 0.28052 0.31456 0.31784 Eigenvalues --- 0.33130 0.34871 0.38347 0.39814 0.42023 Eigenvalues --- 0.64348 0.65079 0.71325 Eigenvectors required to have negative eigenvalues: R12 R18 D51 D48 D50 1 0.41681 -0.36020 -0.35092 0.26120 0.25866 D49 A46 D62 D66 R11 1 0.25806 0.19053 0.18127 0.17206 0.16417 RFO step: Lambda0=2.858920203D-04 Lambda=-5.81296390D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.131 Iteration 1 RMS(Cart)= 0.04408504 RMS(Int)= 0.00222307 Iteration 2 RMS(Cart)= 0.00192722 RMS(Int)= 0.00061161 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00061159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77116 -0.00020 0.00000 -0.00060 -0.00042 2.77074 R2 2.53901 -0.00045 0.00000 -0.00051 -0.00037 2.53864 R3 2.05347 -0.00006 0.00000 0.00004 0.00004 2.05351 R4 2.53740 0.00018 0.00000 0.00015 0.00015 2.53755 R5 2.05265 -0.00006 0.00000 0.00002 0.00002 2.05267 R6 2.05413 0.00039 0.00000 -0.00036 -0.00044 2.05368 R7 2.83370 0.00207 0.00000 0.00262 0.00157 2.83528 R8 5.84321 0.00056 0.00000 -0.04246 -0.04275 5.80047 R9 2.05253 -0.00007 0.00000 0.00011 0.00011 2.05264 R10 2.83959 0.00014 0.00000 -0.00021 -0.00024 2.83935 R11 5.61472 0.00055 0.00000 -0.04504 -0.04550 5.56922 R12 5.49690 0.00017 0.00000 -0.16810 -0.16836 5.32853 R13 2.08973 -0.00004 0.00000 0.00009 0.00009 2.08982 R14 2.10757 -0.00002 0.00000 -0.00008 -0.00008 2.10749 R15 2.90912 0.00020 0.00000 0.00017 0.00009 2.90921 R16 2.09578 0.00089 0.00000 -0.00234 -0.00252 2.09326 R17 2.10086 0.00008 0.00000 0.00017 0.00017 2.10104 R18 3.27665 0.00010 0.00000 0.18893 0.18934 3.46599 R19 2.07122 -0.00008 0.00000 0.00056 0.00056 2.07178 R20 2.09012 -0.00055 0.00000 -0.00593 -0.00488 2.08524 R21 2.75754 -0.00064 0.00000 -0.00025 -0.00002 2.75752 R22 2.75555 -0.00039 0.00000 -0.00036 -0.00015 2.75539 R23 2.54266 -0.00071 0.00000 -0.00015 -0.00008 2.54258 R24 2.01859 -0.00007 0.00000 0.00009 0.00009 2.01868 R25 2.65689 -0.00098 0.00000 -0.00067 -0.00024 2.65666 R26 2.02230 -0.00100 0.00000 -0.00222 -0.00155 2.02074 R27 2.65583 -0.00060 0.00000 -0.00021 0.00020 2.65604 A1 2.10125 0.00026 0.00000 0.00028 0.00029 2.10154 A2 2.04356 -0.00013 0.00000 -0.00012 -0.00012 2.04344 A3 2.13838 -0.00013 0.00000 -0.00016 -0.00017 2.13821 A4 2.09916 -0.00002 0.00000 0.00068 0.00051 2.09967 A5 2.04375 -0.00003 0.00000 -0.00046 -0.00037 2.04338 A6 2.14022 0.00005 0.00000 -0.00022 -0.00013 2.14009 A7 2.14640 0.00007 0.00000 -0.00012 0.00057 2.14696 A8 2.11732 -0.00020 0.00000 -0.00004 0.00008 2.11740 A9 1.65274 0.00027 0.00000 0.02872 0.02974 1.68247 A10 2.01944 0.00013 0.00000 0.00013 -0.00068 2.01875 A11 1.78125 -0.00030 0.00000 -0.02490 -0.02604 1.75521 A12 2.14003 -0.00019 0.00000 -0.00046 -0.00037 2.13966 A13 2.11819 0.00031 0.00000 0.00094 0.00074 2.11893 A14 2.02458 -0.00013 0.00000 -0.00048 -0.00039 2.02419 A15 1.63763 -0.00002 0.00000 0.01848 0.01843 1.65606 A16 1.93581 0.00005 0.00000 -0.00112 -0.00086 1.93495 A17 1.88762 -0.00006 0.00000 0.00015 -0.00005 1.88756 A18 1.95855 -0.00005 0.00000 0.00107 0.00096 1.95951 A19 1.85089 -0.00001 0.00000 -0.00013 -0.00014 1.85075 A20 1.91643 0.00000 0.00000 -0.00024 -0.00031 1.91612 A21 1.91107 0.00008 0.00000 0.00023 0.00036 1.91143 A22 1.95968 -0.00033 0.00000 0.00047 0.00073 1.96041 A23 1.92616 -0.00022 0.00000 0.00171 0.00076 1.92692 A24 1.88873 0.00021 0.00000 -0.00131 -0.00108 1.88765 A25 1.91737 0.00034 0.00000 0.00076 0.00056 1.91793 A26 1.91402 0.00003 0.00000 -0.00025 -0.00044 1.91358 A27 1.85468 -0.00001 0.00000 -0.00153 -0.00064 1.85404 A28 2.44633 -0.00040 0.00000 0.00806 0.00345 2.44978 A29 2.04403 -0.00018 0.00000 -0.00240 -0.00245 2.04159 A30 1.89192 -0.00010 0.00000 0.00004 -0.00034 1.89157 A31 1.89757 -0.00004 0.00000 -0.00099 -0.00071 1.89686 A32 1.88762 0.00015 0.00000 0.00058 0.00171 1.88932 A33 1.88064 -0.00008 0.00000 0.00251 0.00195 1.88260 A34 1.85316 0.00031 0.00000 0.00052 0.00005 1.85321 A35 2.38505 0.00001 0.00000 -0.00017 -0.00018 2.38487 A36 1.93113 0.00004 0.00000 0.00010 0.00012 1.93125 A37 1.96700 -0.00006 0.00000 0.00008 0.00007 1.96707 A38 1.80427 0.00000 0.00000 0.00342 0.00402 1.80829 A39 1.47377 0.00000 0.00000 -0.04224 -0.04224 1.43154 A40 1.37523 0.00013 0.00000 0.05483 0.05373 1.42895 A41 2.13382 0.00009 0.00000 0.01703 0.01661 2.15043 A42 1.15449 0.00011 0.00000 0.06974 0.06878 1.22326 A43 2.38278 -0.00010 0.00000 0.00118 0.00085 2.38364 A44 1.92794 0.00034 0.00000 0.00024 -0.00010 1.92783 A45 1.97234 -0.00024 0.00000 -0.00139 -0.00073 1.97161 A46 2.39043 0.00039 0.00000 -0.09473 -0.09451 2.29592 A47 1.85590 -0.00047 0.00000 -0.00025 0.00022 1.85612 A48 1.85447 -0.00021 0.00000 0.00001 0.00027 1.85473 D1 -0.22663 -0.00008 0.00000 0.00339 0.00316 -0.22347 D2 2.90455 -0.00007 0.00000 0.00362 0.00351 2.90806 D3 2.91762 0.00001 0.00000 0.00281 0.00264 2.92026 D4 -0.23439 0.00001 0.00000 0.00303 0.00299 -0.23140 D5 -3.12524 0.00013 0.00000 -0.00084 -0.00077 -3.12601 D6 -0.01505 0.00005 0.00000 -0.00096 -0.00108 -0.01613 D7 0.01355 0.00004 0.00000 -0.00022 -0.00022 0.01333 D8 3.12374 -0.00004 0.00000 -0.00034 -0.00054 3.12320 D9 3.10238 0.00000 0.00000 0.00370 0.00380 3.10618 D10 -0.04748 0.00007 0.00000 -0.00107 -0.00067 -0.04815 D11 1.82309 -0.00017 0.00000 -0.01199 -0.01224 1.81085 D12 -0.02820 -0.00001 0.00000 0.00346 0.00343 -0.02478 D13 3.10512 0.00006 0.00000 -0.00131 -0.00104 3.10408 D14 -1.30749 -0.00018 0.00000 -0.01223 -0.01261 -1.32010 D15 -1.14033 -0.00055 0.00000 -0.03562 -0.03737 -1.17769 D16 2.00910 -0.00062 0.00000 -0.03109 -0.03314 1.97596 D17 0.50775 -0.00010 0.00000 -0.00327 -0.00344 0.50431 D18 2.65329 -0.00005 0.00000 -0.00071 -0.00165 2.65164 D19 -1.60723 -0.00007 0.00000 -0.00236 -0.00262 -1.60984 D20 -2.64155 -0.00004 0.00000 -0.00771 -0.00758 -2.64913 D21 -0.49600 0.00001 0.00000 -0.00515 -0.00579 -0.50180 D22 1.52667 -0.00001 0.00000 -0.00680 -0.00676 1.51991 D23 -1.29299 -0.00016 0.00000 -0.02165 -0.02226 -1.31525 D24 0.85255 -0.00011 0.00000 -0.01908 -0.02047 0.83209 D25 2.87522 -0.00013 0.00000 -0.02073 -0.02144 2.85379 D26 -1.37206 0.00039 0.00000 0.06699 0.06683 -1.30523 D27 1.01162 0.00029 0.00000 0.05832 0.05860 1.07022 D28 3.01542 0.00001 0.00000 0.05709 0.05683 3.07226 D29 0.78204 0.00019 0.00000 0.06990 0.06948 0.85151 D30 -3.11747 0.00009 0.00000 0.06123 0.06125 -3.05622 D31 -1.11367 -0.00018 0.00000 0.06000 0.05948 -1.05418 D32 2.62638 0.00014 0.00000 -0.00340 -0.00319 2.62319 D33 -1.63404 0.00012 0.00000 -0.00409 -0.00386 -1.63790 D34 0.47579 0.00014 0.00000 -0.00303 -0.00285 0.47294 D35 -0.54464 0.00006 0.00000 -0.00352 -0.00349 -0.54813 D36 1.47812 0.00004 0.00000 -0.00420 -0.00416 1.47396 D37 -2.69523 0.00006 0.00000 -0.00315 -0.00315 -2.69838 D38 1.94897 0.00029 0.00000 0.04988 0.04983 1.99881 D39 -0.68739 0.00011 0.00000 0.00524 0.00506 -0.68233 D40 -2.83788 0.00038 0.00000 0.00215 0.00317 -2.83471 D41 1.41300 0.00018 0.00000 0.00371 0.00387 1.41688 D42 -2.84884 0.00009 0.00000 0.00611 0.00572 -2.84312 D43 1.28386 0.00035 0.00000 0.00302 0.00382 1.28769 D44 -0.74844 0.00015 0.00000 0.00458 0.00453 -0.74391 D45 1.40886 0.00005 0.00000 0.00627 0.00586 1.41472 D46 -0.74162 0.00032 0.00000 0.00318 0.00396 -0.73766 D47 -2.77393 0.00012 0.00000 0.00474 0.00467 -2.76926 D48 -1.25822 0.00038 0.00000 -0.12785 -0.12764 -1.38586 D49 0.91182 0.00005 0.00000 -0.12554 -0.12580 0.78603 D50 2.98109 0.00026 0.00000 -0.12631 -0.12639 2.85471 D51 0.74029 -0.00020 0.00000 0.16313 0.16242 0.90271 D52 2.72305 0.00017 0.00000 -0.03202 -0.03136 2.69168 D53 0.58055 0.00031 0.00000 -0.03083 -0.03054 0.55001 D54 -1.41582 -0.00008 0.00000 -0.03299 -0.03245 -1.44827 D55 2.09847 -0.00009 0.00000 -0.00959 -0.00943 2.08904 D56 -1.95211 -0.00028 0.00000 -0.01218 -0.01157 -1.96368 D57 0.06233 -0.00016 0.00000 -0.00874 -0.00846 0.05386 D58 -2.08560 0.00009 0.00000 0.00895 0.00910 -2.07651 D59 1.96591 0.00040 0.00000 0.01091 0.01130 1.97721 D60 -0.05326 0.00012 0.00000 0.00878 0.00837 -0.04488 D61 1.71470 -0.00013 0.00000 -0.06597 -0.06534 1.64935 D62 1.86839 -0.00026 0.00000 -0.09266 -0.09259 1.77580 D63 0.03761 -0.00010 0.00000 -0.00695 -0.00705 0.03056 D64 -3.12247 0.00008 0.00000 -0.00527 -0.00555 -3.12802 D65 -1.43002 -0.00025 0.00000 -0.06059 -0.05993 -1.48995 D66 -1.27633 -0.00038 0.00000 -0.08728 -0.08718 -1.36351 D67 -3.10711 -0.00022 0.00000 -0.00156 -0.00163 -3.10875 D68 0.01599 -0.00004 0.00000 0.00012 -0.00014 0.01585 D69 0.02453 -0.00006 0.00000 -0.00571 -0.00529 0.01924 D70 -3.11939 -0.00015 0.00000 -0.00170 -0.00126 -3.12065 D71 1.70001 0.00013 0.00000 0.02802 0.02849 1.72850 D72 1.99688 0.00015 0.00000 0.03776 0.03809 2.03497 D73 -0.04956 0.00013 0.00000 0.00554 0.00550 -0.04405 D74 3.07821 0.00026 0.00000 0.00682 0.00664 3.08485 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.197942 0.001800 NO RMS Displacement 0.043677 0.001200 NO Predicted change in Energy=-5.810329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262005 0.003722 0.162888 2 6 0 -1.141999 -1.007220 0.757345 3 6 0 -2.046361 -0.656603 1.685969 4 6 0 -0.512193 1.311710 0.339733 5 1 0 0.583491 -0.355951 -0.417306 6 1 0 -1.030126 -2.028711 0.405306 7 1 0 -2.741548 -1.362990 2.131821 8 1 0 0.107615 2.090119 -0.095896 9 6 0 -1.702138 1.781731 1.127564 10 1 0 -1.494357 2.753498 1.612825 11 1 0 -2.539854 1.966078 0.414824 12 6 0 -2.143872 0.754664 2.185876 13 1 0 -3.177176 0.976262 2.517814 14 1 0 -1.500956 0.847763 3.088171 15 6 0 -5.427673 0.950638 1.034296 16 6 0 -4.378570 0.342113 -0.909922 17 6 0 -4.495076 -0.769822 -0.161366 18 1 0 -6.511993 1.104469 1.084787 19 1 0 -3.970175 0.597222 -1.863476 20 1 0 -4.200760 -1.794682 -0.242051 21 1 0 -4.818575 1.416406 1.827822 22 8 0 -5.165844 -0.484882 1.040445 23 8 0 -4.944893 1.446242 -0.249187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466211 0.000000 3 C 2.437157 1.342812 0.000000 4 C 1.343391 2.438953 2.835538 0.000000 5 H 1.086670 2.186613 3.380869 2.134180 0.000000 6 H 2.186221 1.086228 2.134364 3.380971 2.465477 7 H 3.448584 2.138764 1.086762 3.916072 4.309067 8 H 2.134629 3.447182 3.919073 1.086212 2.512572 9 C 2.483123 2.868635 2.525031 1.502520 3.490044 10 H 3.343991 3.872855 3.455264 2.159667 4.255297 11 H 3.017103 3.303305 2.955977 2.131958 3.979892 12 C 2.863183 2.479654 1.500363 2.526048 3.930462 13 H 3.871658 3.342962 2.153360 3.458135 4.953013 14 H 3.287048 3.000427 2.127617 2.957500 4.252319 15 C 5.323545 4.719842 3.800155 4.977423 6.320476 16 C 4.267497 3.882765 3.629777 4.177394 5.035078 17 C 4.315368 3.484754 3.069474 4.521861 5.101827 18 H 6.412792 5.779557 4.837837 6.049434 7.398311 19 H 4.267190 4.176304 4.227493 4.162002 4.871942 20 H 4.348796 3.312840 3.107076 4.857331 4.998972 21 H 5.052724 4.531787 3.464486 4.557444 6.112624 22 O 5.005645 4.067470 3.190199 5.037381 5.932665 23 O 4.917327 4.636225 4.070415 4.473673 5.817146 6 7 8 9 10 6 H 0.000000 7 H 2.520516 0.000000 8 H 4.302374 5.000441 0.000000 9 C 3.936081 3.460951 2.206165 0.000000 10 H 4.954103 4.332473 2.434361 1.105885 0.000000 11 H 4.270563 3.751194 2.699132 1.115235 1.774345 12 C 3.486837 2.201045 3.472624 1.539487 2.178439 13 H 4.254689 2.410574 4.343042 2.181126 2.609493 14 H 3.961508 2.709447 3.777463 2.180998 2.410086 15 C 5.348885 3.711160 5.763260 3.818249 4.365316 16 C 4.308446 3.852197 4.883034 3.658844 4.527441 17 C 3.729852 2.947103 5.419254 3.996532 4.956395 18 H 6.350542 4.626110 6.795935 4.857491 5.307994 19 H 4.548273 4.616747 4.688438 3.936162 4.781618 20 H 3.244497 2.819739 5.803028 4.572711 5.608131 21 H 5.314578 3.483031 5.331222 3.214965 3.589494 22 O 4.459930 2.799891 5.977564 4.140336 4.928950 23 O 5.275325 4.291353 5.095676 3.538849 4.133063 11 12 13 14 15 11 H 0.000000 12 C 2.181960 0.000000 13 H 2.410079 1.107703 0.000000 14 H 3.078428 1.111820 1.775256 0.000000 15 C 3.123198 3.485383 2.695593 4.432617 0.000000 16 C 2.788026 3.840317 3.687122 4.951877 2.291485 17 C 3.411750 3.655374 3.458854 4.705404 2.293322 18 H 4.119358 4.518323 3.631943 5.402771 1.096341 19 H 3.018316 4.444932 4.468581 5.538828 3.262865 20 H 4.163341 4.077350 4.042612 5.036054 3.266674 21 H 2.737019 2.778515 1.834123 3.594222 1.103460 22 O 3.646153 3.461330 2.876172 4.404603 1.459215 23 O 2.548598 3.775385 3.316926 4.832891 1.458091 16 17 18 19 20 16 C 0.000000 17 C 1.345477 0.000000 18 H 3.018534 3.022221 0.000000 19 H 1.068238 2.245330 3.925607 0.000000 20 H 2.245787 1.069332 3.937940 2.898860 0.000000 21 H 2.973711 2.973401 1.875386 3.875116 3.870034 22 O 2.260011 1.405514 2.083295 3.321645 2.071656 23 O 1.405842 2.262959 2.086169 2.068051 3.325263 21 22 23 21 H 0.000000 22 O 2.086973 0.000000 23 O 2.081061 2.332640 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.649083 0.412115 -0.782103 2 6 0 -1.840627 1.382330 -0.037216 3 6 0 -1.048237 0.974712 0.967328 4 6 0 -2.422824 -0.905477 -0.649977 5 1 0 -3.422566 0.809407 -1.433820 6 1 0 -1.910046 2.422268 -0.343160 7 1 0 -0.407020 1.650354 1.527151 8 1 0 -2.990434 -1.654182 -1.195060 9 6 0 -1.330903 -1.426940 0.240727 10 1 0 -1.594123 -2.421928 0.645319 11 1 0 -0.417938 -1.578964 -0.381473 12 6 0 -1.010549 -0.462324 1.396975 13 1 0 -0.022032 -0.709765 1.831270 14 1 0 -1.751985 -0.599151 2.214102 15 6 0 2.382501 -0.621487 0.616095 16 6 0 1.562143 0.099893 -1.398236 17 6 0 1.594718 1.168624 -0.581498 18 1 0 3.453799 -0.786398 0.780680 19 1 0 1.264314 -0.099873 -2.404478 20 1 0 1.313211 2.198646 -0.638746 21 1 0 1.686393 -1.124790 1.308731 22 8 0 2.124098 0.813610 0.671176 23 8 0 2.047850 -1.042898 -0.739062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8744365 0.7471911 0.7129679 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0773890588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.017685 -0.002513 -0.005726 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576613790304E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9984 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 -0.000152040 0.000256033 0.000083439 2 6 0.000217007 0.000169623 -0.000213700 3 6 0.000887625 -0.001429929 -0.000257662 4 6 0.000056805 -0.000491681 -0.000153198 5 1 -0.000039501 0.000008206 0.000023972 6 1 0.000043793 0.000035946 0.000021709 7 1 0.000536033 -0.000710726 0.000568287 8 1 -0.000027348 -0.000054121 -0.000000127 9 6 0.000050045 0.000209836 -0.000117436 10 1 0.000185750 -0.000048288 -0.000036061 11 1 -0.000058163 0.000116552 0.000109700 12 6 0.000540644 0.001290811 0.000387736 13 1 -0.000724095 0.000676293 0.000030040 14 1 -0.000217988 0.000069195 0.000238483 15 6 0.000569525 -0.000622075 -0.000815653 16 6 -0.000143849 -0.000268697 0.000376162 17 6 -0.000978291 0.001294837 -0.000258228 18 1 0.000058273 0.000012151 -0.000066963 19 1 0.000085351 0.000049696 0.000100317 20 1 -0.000893240 0.000523940 -0.000023118 21 1 -0.000633943 -0.000777515 -0.000006229 22 8 0.000350636 0.000173449 0.000137946 23 8 0.000286971 -0.000483539 -0.000129414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429929 RMS 0.000462525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574883 RMS 0.000264391 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00021 0.00089 0.00246 0.00380 0.00560 Eigenvalues --- 0.00702 0.00839 0.00892 0.01064 0.01436 Eigenvalues --- 0.01560 0.01641 0.01820 0.01945 0.02134 Eigenvalues --- 0.02399 0.02537 0.02695 0.03276 0.03360 Eigenvalues --- 0.03415 0.03646 0.03884 0.04727 0.05554 Eigenvalues --- 0.05692 0.05788 0.06386 0.07211 0.07701 Eigenvalues --- 0.08178 0.08698 0.09951 0.10439 0.10704 Eigenvalues --- 0.10984 0.13252 0.14317 0.14941 0.20660 Eigenvalues --- 0.22623 0.23284 0.23545 0.23996 0.24536 Eigenvalues --- 0.24776 0.25092 0.25307 0.25824 0.26476 Eigenvalues --- 0.27329 0.27393 0.28053 0.31492 0.31795 Eigenvalues --- 0.33092 0.34848 0.38360 0.39868 0.42023 Eigenvalues --- 0.64348 0.65098 0.71324 Eigenvectors required to have negative eigenvalues: D51 R18 R12 D48 D50 1 -0.37314 -0.31490 0.30364 0.30211 0.29923 D49 D62 A46 D66 D29 1 0.29875 0.19886 0.19431 0.18835 -0.15363 RFO step: Lambda0=2.147476562D-04 Lambda=-5.86299662D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.062 Iteration 1 RMS(Cart)= 0.04729411 RMS(Int)= 0.00249931 Iteration 2 RMS(Cart)= 0.00280009 RMS(Int)= 0.00080637 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00080635 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77074 -0.00013 0.00000 0.00014 0.00034 2.77107 R2 2.53864 -0.00027 0.00000 -0.00012 0.00002 2.53866 R3 2.05351 -0.00005 0.00000 -0.00009 -0.00009 2.05342 R4 2.53755 0.00007 0.00000 -0.00005 -0.00003 2.53751 R5 2.05267 -0.00004 0.00000 -0.00005 -0.00005 2.05262 R6 2.05368 0.00038 0.00000 0.00011 0.00000 2.05368 R7 2.83528 0.00157 0.00000 0.00194 0.00083 2.83610 R8 5.80047 0.00054 0.00000 0.04811 0.04784 5.84831 R9 2.05264 -0.00005 0.00000 -0.00022 -0.00022 2.05243 R10 2.83935 0.00015 0.00000 0.00031 0.00026 2.83961 R11 5.56922 0.00055 0.00000 0.04643 0.04570 5.61492 R12 5.32853 0.00027 0.00000 0.17790 0.17748 5.50602 R13 2.08982 -0.00002 0.00000 -0.00022 -0.00022 2.08960 R14 2.10749 -0.00001 0.00000 -0.00003 -0.00003 2.10745 R15 2.90921 0.00020 0.00000 0.00001 -0.00008 2.90913 R16 2.09326 0.00078 0.00000 0.00315 0.00301 2.09627 R17 2.10104 0.00007 0.00000 -0.00017 -0.00017 2.10086 R18 3.46599 -0.00006 0.00000 -0.16555 -0.16481 3.30118 R19 2.07178 -0.00006 0.00000 -0.00044 -0.00044 2.07134 R20 2.08524 -0.00042 0.00000 0.00222 0.00356 2.08880 R21 2.75752 -0.00069 0.00000 -0.00025 -0.00018 2.75733 R22 2.75539 -0.00031 0.00000 -0.00036 0.00001 2.75540 R23 2.54258 -0.00066 0.00000 -0.00021 -0.00015 2.54243 R24 2.01868 -0.00005 0.00000 -0.00010 -0.00010 2.01858 R25 2.65666 -0.00088 0.00000 -0.00090 -0.00023 2.65642 R26 2.02074 -0.00060 0.00000 -0.00126 -0.00042 2.02033 R27 2.65604 -0.00060 0.00000 -0.00051 -0.00013 2.65590 A1 2.10154 0.00021 0.00000 -0.00046 -0.00043 2.10111 A2 2.04344 -0.00011 0.00000 0.00017 0.00016 2.04359 A3 2.13821 -0.00010 0.00000 0.00028 0.00027 2.13848 A4 2.09967 -0.00002 0.00000 0.00011 -0.00005 2.09962 A5 2.04338 -0.00002 0.00000 0.00003 0.00011 2.04349 A6 2.14009 0.00004 0.00000 -0.00015 -0.00007 2.14002 A7 2.14696 0.00000 0.00000 -0.00044 0.00036 2.14732 A8 2.11740 -0.00011 0.00000 -0.00169 -0.00163 2.11578 A9 1.68247 0.00020 0.00000 -0.03459 -0.03325 1.64922 A10 2.01875 0.00011 0.00000 0.00218 0.00131 2.02006 A11 1.75521 -0.00027 0.00000 0.03345 0.03213 1.78735 A12 2.13966 -0.00014 0.00000 0.00043 0.00054 2.14021 A13 2.11893 0.00022 0.00000 -0.00092 -0.00115 2.11778 A14 2.02419 -0.00009 0.00000 0.00051 0.00063 2.02482 A15 1.65606 -0.00002 0.00000 -0.01921 -0.01918 1.63689 A16 1.93495 0.00006 0.00000 0.00049 0.00078 1.93573 A17 1.88756 -0.00005 0.00000 0.00080 0.00059 1.88815 A18 1.95951 -0.00006 0.00000 -0.00158 -0.00171 1.95780 A19 1.85075 -0.00001 0.00000 0.00044 0.00042 1.85118 A20 1.91612 0.00001 0.00000 0.00081 0.00075 1.91687 A21 1.91143 0.00006 0.00000 -0.00086 -0.00074 1.91070 A22 1.96041 -0.00025 0.00000 -0.00248 -0.00215 1.95826 A23 1.92692 -0.00021 0.00000 0.00321 0.00243 1.92935 A24 1.88765 0.00016 0.00000 0.00034 0.00048 1.88813 A25 1.91793 0.00028 0.00000 -0.00072 -0.00138 1.91654 A26 1.91358 0.00004 0.00000 0.00089 0.00074 1.91431 A27 1.85404 -0.00001 0.00000 -0.00114 0.00004 1.85409 A28 2.44978 -0.00030 0.00000 -0.00465 -0.01098 2.43880 A29 2.04159 -0.00014 0.00000 0.00216 0.00225 2.04384 A30 1.89157 -0.00009 0.00000 0.00089 0.00037 1.89195 A31 1.89686 -0.00003 0.00000 0.00028 0.00071 1.89758 A32 1.88932 0.00007 0.00000 -0.00240 -0.00115 1.88818 A33 1.88260 -0.00008 0.00000 -0.00185 -0.00262 1.87998 A34 1.85321 0.00031 0.00000 0.00083 0.00027 1.85348 A35 2.38487 0.00003 0.00000 -0.00010 -0.00005 2.38481 A36 1.93125 0.00001 0.00000 0.00010 -0.00002 1.93123 A37 1.96707 -0.00004 0.00000 0.00002 0.00007 1.96714 A38 1.80829 -0.00004 0.00000 -0.00191 -0.00119 1.80710 A39 1.43154 0.00000 0.00000 0.04357 0.04360 1.47514 A40 1.42895 0.00014 0.00000 -0.05900 -0.06054 1.36842 A41 2.15043 0.00004 0.00000 -0.01524 -0.01592 2.13451 A42 1.22326 0.00012 0.00000 -0.07672 -0.07807 1.14519 A43 2.38364 -0.00011 0.00000 0.00098 0.00063 2.38427 A44 1.92783 0.00035 0.00000 0.00055 0.00026 1.92809 A45 1.97161 -0.00024 0.00000 -0.00155 -0.00092 1.97069 A46 2.29592 0.00031 0.00000 0.10151 0.10133 2.39725 A47 1.85612 -0.00044 0.00000 -0.00109 -0.00047 1.85564 A48 1.85473 -0.00022 0.00000 -0.00062 -0.00031 1.85442 D1 -0.22347 -0.00007 0.00000 -0.00462 -0.00484 -0.22831 D2 2.90806 -0.00006 0.00000 -0.00596 -0.00603 2.90202 D3 2.92026 0.00000 0.00000 -0.00405 -0.00423 2.91603 D4 -0.23140 0.00000 0.00000 -0.00540 -0.00542 -0.23682 D5 -3.12601 0.00010 0.00000 0.00082 0.00087 -3.12514 D6 -0.01613 0.00004 0.00000 0.00193 0.00177 -0.01436 D7 0.01333 0.00003 0.00000 0.00022 0.00022 0.01355 D8 3.12320 -0.00004 0.00000 0.00133 0.00113 3.12433 D9 3.10618 -0.00001 0.00000 -0.00595 -0.00583 3.10035 D10 -0.04815 0.00007 0.00000 -0.00133 -0.00088 -0.04903 D11 1.81085 -0.00015 0.00000 0.01546 0.01527 1.82612 D12 -0.02478 -0.00002 0.00000 -0.00453 -0.00456 -0.02934 D13 3.10408 0.00006 0.00000 0.00009 0.00038 3.10446 D14 -1.32010 -0.00016 0.00000 0.01688 0.01653 -1.30357 D15 -1.17769 -0.00043 0.00000 0.04645 0.04426 -1.13343 D16 1.97596 -0.00051 0.00000 0.04210 0.03959 2.01555 D17 0.50431 -0.00009 0.00000 0.00883 0.00859 0.51290 D18 2.65164 -0.00006 0.00000 0.00848 0.00705 2.65869 D19 -1.60984 -0.00009 0.00000 0.00905 0.00871 -1.60114 D20 -2.64913 -0.00001 0.00000 0.01311 0.01319 -2.63594 D21 -0.50180 0.00002 0.00000 0.01276 0.01165 -0.49015 D22 1.51991 -0.00001 0.00000 0.01333 0.01330 1.53321 D23 -1.31525 -0.00011 0.00000 0.02907 0.02817 -1.28707 D24 0.83209 -0.00008 0.00000 0.02872 0.02663 0.85872 D25 2.85379 -0.00011 0.00000 0.02929 0.02829 2.88207 D26 -1.30523 0.00034 0.00000 -0.07616 -0.07647 -1.38170 D27 1.07022 0.00022 0.00000 -0.06638 -0.06605 1.00417 D28 3.07226 -0.00006 0.00000 -0.06466 -0.06501 3.00725 D29 0.85151 0.00021 0.00000 -0.07961 -0.08039 0.77113 D30 -3.05622 0.00009 0.00000 -0.06983 -0.06997 -3.12618 D31 -1.05418 -0.00018 0.00000 -0.06811 -0.06892 -1.12310 D32 2.62319 0.00011 0.00000 0.00624 0.00646 2.62965 D33 -1.63790 0.00010 0.00000 0.00751 0.00774 -1.63016 D34 0.47294 0.00010 0.00000 0.00598 0.00614 0.47908 D35 -0.54813 0.00005 0.00000 0.00728 0.00731 -0.54082 D36 1.47396 0.00003 0.00000 0.00855 0.00859 1.48256 D37 -2.69838 0.00004 0.00000 0.00702 0.00699 -2.69138 D38 1.99881 0.00026 0.00000 -0.05862 -0.05869 1.94012 D39 -0.68233 0.00010 0.00000 -0.01079 -0.01094 -0.69327 D40 -2.83471 0.00034 0.00000 -0.01266 -0.01156 -2.84627 D41 1.41688 0.00017 0.00000 -0.01138 -0.01124 1.40564 D42 -2.84312 0.00007 0.00000 -0.01090 -0.01129 -2.85441 D43 1.28769 0.00031 0.00000 -0.01277 -0.01190 1.27578 D44 -0.74391 0.00013 0.00000 -0.01148 -0.01158 -0.75550 D45 1.41472 0.00004 0.00000 -0.01140 -0.01180 1.40291 D46 -0.73766 0.00028 0.00000 -0.01326 -0.01242 -0.75008 D47 -2.76926 0.00011 0.00000 -0.01198 -0.01210 -2.78136 D48 -1.38586 0.00031 0.00000 0.15569 0.15567 -1.23019 D49 0.78603 0.00005 0.00000 0.15426 0.15365 0.93968 D50 2.85471 0.00023 0.00000 0.15428 0.15382 3.00852 D51 0.90271 -0.00020 0.00000 -0.19657 -0.19698 0.70573 D52 2.69168 0.00015 0.00000 0.03604 0.03697 2.72866 D53 0.55001 0.00031 0.00000 0.03526 0.03579 0.58581 D54 -1.44827 -0.00005 0.00000 0.03645 0.03739 -1.41089 D55 2.08904 -0.00009 0.00000 0.00520 0.00550 2.09455 D56 -1.96368 -0.00027 0.00000 0.00688 0.00780 -1.95588 D57 0.05386 -0.00017 0.00000 0.00400 0.00435 0.05822 D58 -2.07651 0.00009 0.00000 -0.00584 -0.00570 -2.08220 D59 1.97721 0.00034 0.00000 -0.00747 -0.00721 1.97000 D60 -0.04488 0.00014 0.00000 -0.00423 -0.00477 -0.04965 D61 1.64935 -0.00011 0.00000 0.06978 0.07065 1.72001 D62 1.77580 -0.00026 0.00000 0.10221 0.10246 1.87826 D63 0.03056 -0.00004 0.00000 0.00688 0.00670 0.03726 D64 -3.12802 0.00010 0.00000 0.00495 0.00448 -3.12354 D65 -1.48995 -0.00025 0.00000 0.06447 0.06543 -1.42452 D66 -1.36351 -0.00040 0.00000 0.09690 0.09723 -1.26627 D67 -3.10875 -0.00018 0.00000 0.00156 0.00148 -3.10727 D68 0.01585 -0.00004 0.00000 -0.00037 -0.00074 0.01511 D69 0.01924 -0.00007 0.00000 0.00292 0.00350 0.02275 D70 -3.12065 -0.00017 0.00000 -0.00103 -0.00038 -3.12103 D71 1.72850 0.00012 0.00000 -0.02515 -0.02463 1.70387 D72 2.03497 0.00013 0.00000 -0.03628 -0.03597 1.99901 D73 -0.04405 0.00013 0.00000 -0.00233 -0.00234 -0.04639 D74 3.08485 0.00024 0.00000 -0.00375 -0.00398 3.08087 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.218119 0.001800 NO RMS Displacement 0.048770 0.001200 NO Predicted change in Energy= 6.956771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274768 -0.015311 0.183413 2 6 0 -1.178541 -1.000815 0.785305 3 6 0 -2.078280 -0.620904 1.706843 4 6 0 -0.500866 1.299491 0.341237 5 1 0 0.567067 -0.399105 -0.386473 6 1 0 -1.088405 -2.027951 0.443697 7 1 0 -2.793739 -1.305941 2.153935 8 1 0 0.135902 2.060324 -0.100653 9 6 0 -1.686157 1.801132 1.116751 10 1 0 -1.466313 2.778272 1.585362 11 1 0 -2.519785 1.983757 0.398823 12 6 0 -2.144393 0.798136 2.190953 13 1 0 -3.172359 1.048121 2.524615 14 1 0 -1.495482 0.888857 3.089076 15 6 0 -5.396687 0.887161 1.061581 16 6 0 -4.399514 0.366000 -0.934235 17 6 0 -4.488118 -0.776129 -0.228696 18 1 0 -6.479272 1.032670 1.152631 19 1 0 -4.021736 0.662035 -1.888526 20 1 0 -4.187976 -1.794132 -0.357475 21 1 0 -4.761451 1.324174 1.853594 22 8 0 -5.128024 -0.545741 1.001227 23 8 0 -4.956144 1.437673 -0.214703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466389 0.000000 3 C 2.437260 1.342794 0.000000 4 C 1.343403 2.438821 2.835671 0.000000 5 H 1.086625 2.186839 3.380684 2.134308 0.000000 6 H 2.186428 1.086199 2.134285 3.380468 2.466354 7 H 3.448753 2.138951 1.086760 3.915535 4.309413 8 H 2.134855 3.447210 3.919009 1.086098 2.513243 9 C 2.482460 2.866782 2.523535 1.502658 3.489663 10 H 3.345049 3.873552 3.455960 2.160262 4.256583 11 H 3.013765 3.294841 2.947898 2.132504 3.977861 12 C 2.861365 2.478898 1.500802 2.524675 3.927916 13 H 3.874035 3.346438 2.156711 3.459365 4.955018 14 H 3.278802 2.996443 2.128285 2.951017 4.241744 15 C 5.274437 4.629636 3.701681 4.965680 6.270383 16 C 4.290462 3.898675 3.652041 4.206862 5.054933 17 C 4.301278 3.468715 3.094790 4.531137 5.071679 18 H 6.366594 5.689265 4.733940 6.039113 7.353211 19 H 4.334916 4.242428 4.283647 4.216007 4.943611 20 H 4.332431 3.315418 3.176270 4.863485 4.955540 21 H 4.971323 4.402733 3.317269 4.521108 6.031641 22 O 4.950178 3.981473 3.131211 5.025043 5.863554 23 O 4.917819 4.606140 4.026435 4.491956 5.823154 6 7 8 9 10 6 H 0.000000 7 H 2.520789 0.000000 8 H 4.302236 4.999771 0.000000 9 C 3.933470 3.457802 2.206616 0.000000 10 H 4.954391 4.331990 2.434171 1.105771 0.000000 11 H 4.259655 3.738660 2.703334 1.115217 1.774523 12 C 3.486370 2.202308 3.470493 1.539445 2.178870 13 H 4.258557 2.412958 4.342946 2.181262 2.605036 14 H 3.958726 2.716082 3.769366 2.181437 2.414932 15 C 5.238411 3.574670 5.773789 3.821834 4.393004 16 C 4.311976 3.861436 4.912798 3.691673 4.557531 17 C 3.684728 2.971288 5.426179 4.037758 5.005585 18 H 6.239506 4.478265 6.810824 4.854459 5.325799 19 H 4.612994 4.660729 4.736840 3.972929 4.803805 20 H 3.209967 2.913658 5.798165 4.621511 5.664711 21 H 5.168735 3.298424 5.324009 3.198103 3.611688 22 O 4.338930 2.712107 5.976172 4.167446 4.979799 23 O 5.234830 4.220646 5.131241 3.549322 4.149260 11 12 13 14 15 11 H 0.000000 12 C 2.181363 0.000000 13 H 2.412521 1.109297 0.000000 14 H 3.079848 1.111728 1.776485 0.000000 15 C 3.149339 3.443954 2.667209 4.396604 0.000000 16 C 2.815592 3.878029 3.732939 4.989369 2.291123 17 C 3.447475 3.718341 3.555254 4.768192 2.292781 18 H 4.141295 4.463664 3.580258 5.348706 1.096108 19 H 3.038877 4.492781 4.510689 5.586584 3.262561 20 H 4.198487 4.170200 4.173286 5.130952 3.265583 21 H 2.752540 2.690636 1.746908 3.518873 1.105345 22 O 3.682955 3.481883 2.947156 4.428605 1.459119 23 O 2.571083 3.755281 3.292036 4.815842 1.458096 16 17 18 19 20 16 C 0.000000 17 C 1.345397 0.000000 18 H 3.020737 3.023989 0.000000 19 H 1.068187 2.245186 3.927530 0.000000 20 H 2.245790 1.069112 3.939704 2.899053 0.000000 21 H 2.970031 2.970170 1.878092 3.871572 3.865427 22 O 2.260091 1.405443 2.083308 3.321636 2.070807 23 O 1.405719 2.262777 2.086515 2.067950 3.324911 21 22 23 21 H 0.000000 22 O 2.087458 0.000000 23 O 2.080538 2.332800 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.624887 0.501162 -0.761153 2 6 0 -1.785137 1.398469 0.038820 3 6 0 -1.012371 0.906918 1.020810 4 6 0 -2.442732 -0.828702 -0.706246 5 1 0 -3.383410 0.961572 -1.388383 6 1 0 -1.814746 2.455538 -0.209289 7 1 0 -0.345625 1.525389 1.615781 8 1 0 -3.033350 -1.525381 -1.293969 9 6 0 -1.370764 -1.435863 0.154116 10 1 0 -1.663496 -2.446190 0.495109 11 1 0 -0.458402 -1.573838 -0.472197 12 6 0 -1.030923 -0.552927 1.368538 13 1 0 -0.056321 -0.863225 1.797961 14 1 0 -1.786910 -0.709404 2.168500 15 6 0 2.333610 -0.629201 0.637156 16 6 0 1.598829 0.107527 -1.404062 17 6 0 1.619687 1.174603 -0.584912 18 1 0 3.394076 -0.814142 0.843708 19 1 0 1.336305 -0.085633 -2.421311 20 1 0 1.355348 2.208534 -0.649038 21 1 0 1.598256 -1.120608 1.300151 22 8 0 2.099268 0.810184 0.684919 23 8 0 2.044032 -1.043250 -0.730598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8647086 0.7510412 0.7174380 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2781716115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.019908 0.003168 0.006245 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576624641120E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9984 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 -0.000141724 0.000218800 0.000091816 2 6 0.000262206 0.000162010 -0.000213293 3 6 0.000709818 -0.001091359 -0.000264963 4 6 0.000050724 -0.000485657 -0.000105822 5 1 -0.000042953 0.000007417 0.000007451 6 1 0.000049772 0.000031007 0.000027556 7 1 0.000482392 -0.000755150 0.000600158 8 1 -0.000033991 -0.000049819 -0.000014026 9 6 0.000057784 0.000183972 -0.000123064 10 1 0.000193582 -0.000054084 -0.000019951 11 1 -0.000037009 0.000138867 0.000103672 12 6 0.000470045 0.001263071 0.000447498 13 1 -0.000485079 0.000481332 -0.000138477 14 1 -0.000242457 0.000097203 0.000227796 15 6 0.000637668 -0.000437263 -0.000770623 16 6 -0.000256416 -0.000237058 0.000210433 17 6 -0.000804218 0.001142898 -0.000050565 18 1 0.000075230 0.000031600 -0.000063403 19 1 0.000149791 0.000059318 0.000129464 20 1 -0.000850582 0.000405530 -0.000045744 21 1 -0.000734710 -0.000852243 0.000087234 22 8 0.000261321 0.000226064 0.000086464 23 8 0.000228805 -0.000486455 -0.000209613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263071 RMS 0.000419498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396312 RMS 0.000241187 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00017 0.00089 0.00224 0.00382 0.00552 Eigenvalues --- 0.00701 0.00836 0.00892 0.01058 0.01439 Eigenvalues --- 0.01563 0.01642 0.01824 0.01940 0.02132 Eigenvalues --- 0.02400 0.02536 0.02701 0.03274 0.03357 Eigenvalues --- 0.03412 0.03623 0.03880 0.04719 0.05537 Eigenvalues --- 0.05689 0.05788 0.06379 0.07173 0.07701 Eigenvalues --- 0.08170 0.08702 0.09947 0.10439 0.10704 Eigenvalues --- 0.10984 0.13140 0.14318 0.14940 0.20648 Eigenvalues --- 0.22622 0.23227 0.23513 0.24005 0.24517 Eigenvalues --- 0.24775 0.25093 0.25305 0.25811 0.26476 Eigenvalues --- 0.27314 0.27390 0.28052 0.31445 0.31784 Eigenvalues --- 0.33125 0.34865 0.38344 0.39812 0.42023 Eigenvalues --- 0.64338 0.65079 0.71324 Eigenvectors required to have negative eigenvalues: D51 D48 D50 D49 R12 1 -0.39107 0.31181 0.30817 0.30655 0.28934 R18 D62 A46 D66 D29 1 -0.27772 0.19202 0.19060 0.18692 -0.15675 RFO step: Lambda0=2.369374080D-04 Lambda=-5.49561816D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.04012114 RMS(Int)= 0.00221572 Iteration 2 RMS(Cart)= 0.00232662 RMS(Int)= 0.00065701 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00065699 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77107 -0.00016 0.00000 0.00005 0.00021 2.77129 R2 2.53866 -0.00026 0.00000 0.00004 0.00015 2.53882 R3 2.05342 -0.00004 0.00000 -0.00001 -0.00001 2.05341 R4 2.53751 0.00011 0.00000 -0.00020 -0.00017 2.53734 R5 2.05262 -0.00003 0.00000 0.00004 0.00004 2.05266 R6 2.05368 0.00043 0.00000 0.00033 0.00019 2.05387 R7 2.83610 0.00140 0.00000 -0.00032 -0.00116 2.83495 R8 5.84831 0.00053 0.00000 0.06839 0.06843 5.91673 R9 2.05243 -0.00005 0.00000 -0.00004 -0.00004 2.05239 R10 2.83961 0.00014 0.00000 0.00000 -0.00005 2.83956 R11 5.61492 0.00050 0.00000 0.08682 0.08635 5.70127 R12 5.50602 0.00023 0.00000 0.20394 0.20341 5.70943 R13 2.08960 -0.00002 0.00000 0.00002 0.00002 2.08963 R14 2.10745 -0.00002 0.00000 0.00001 0.00001 2.10746 R15 2.90913 0.00020 0.00000 0.00012 0.00004 2.90917 R16 2.09627 0.00058 0.00000 0.00297 0.00281 2.09908 R17 2.10086 0.00005 0.00000 -0.00029 -0.00029 2.10057 R18 3.30118 0.00006 0.00000 -0.12976 -0.12924 3.17194 R19 2.07134 -0.00008 0.00000 -0.00032 -0.00032 2.07103 R20 2.08880 -0.00043 0.00000 0.00311 0.00404 2.09284 R21 2.75733 -0.00068 0.00000 -0.00076 -0.00061 2.75673 R22 2.75540 -0.00025 0.00000 0.00010 0.00032 2.75572 R23 2.54243 -0.00055 0.00000 0.00002 0.00008 2.54252 R24 2.01858 -0.00005 0.00000 -0.00012 -0.00012 2.01846 R25 2.65642 -0.00083 0.00000 0.00017 0.00060 2.65703 R26 2.02033 -0.00050 0.00000 0.00040 0.00096 2.02129 R27 2.65590 -0.00058 0.00000 -0.00109 -0.00072 2.65518 A1 2.10111 0.00019 0.00000 -0.00001 0.00005 2.10116 A2 2.04359 -0.00010 0.00000 -0.00001 -0.00004 2.04355 A3 2.13848 -0.00009 0.00000 0.00002 -0.00001 2.13847 A4 2.09962 -0.00001 0.00000 0.00021 0.00011 2.09972 A5 2.04349 -0.00002 0.00000 0.00013 0.00018 2.04367 A6 2.14002 0.00004 0.00000 -0.00034 -0.00028 2.13974 A7 2.14732 -0.00004 0.00000 -0.00122 -0.00050 2.14682 A8 2.11578 -0.00011 0.00000 0.00033 0.00029 2.11607 A9 1.64922 0.00022 0.00000 -0.03148 -0.03046 1.61876 A10 2.02006 0.00015 0.00000 0.00091 0.00023 2.02029 A11 1.78735 -0.00023 0.00000 0.02141 0.02060 1.80794 A12 2.14021 -0.00013 0.00000 0.00007 0.00015 2.14035 A13 2.11778 0.00021 0.00000 0.00001 -0.00015 2.11764 A14 2.02482 -0.00008 0.00000 -0.00007 0.00001 2.02482 A15 1.63689 0.00002 0.00000 -0.02399 -0.02367 1.61322 A16 1.93573 0.00006 0.00000 -0.00004 0.00017 1.93590 A17 1.88815 -0.00005 0.00000 0.00007 -0.00006 1.88809 A18 1.95780 -0.00006 0.00000 0.00061 0.00047 1.95827 A19 1.85118 -0.00001 0.00000 0.00018 0.00017 1.85134 A20 1.91687 0.00001 0.00000 0.00004 0.00005 1.91692 A21 1.91070 0.00007 0.00000 -0.00091 -0.00084 1.90986 A22 1.95826 -0.00021 0.00000 0.00050 0.00089 1.95915 A23 1.92935 -0.00022 0.00000 0.00073 0.00023 1.92959 A24 1.88813 0.00015 0.00000 0.00023 0.00016 1.88829 A25 1.91654 0.00029 0.00000 -0.00318 -0.00387 1.91268 A26 1.91431 0.00002 0.00000 0.00116 0.00110 1.91541 A27 1.85409 -0.00001 0.00000 0.00065 0.00161 1.85570 A28 2.43880 -0.00028 0.00000 -0.00688 -0.01198 2.42682 A29 2.04384 -0.00014 0.00000 0.00189 0.00206 2.04591 A30 1.89195 -0.00010 0.00000 -0.00029 -0.00080 1.89114 A31 1.89758 -0.00004 0.00000 0.00091 0.00136 1.89894 A32 1.88818 0.00005 0.00000 -0.00066 0.00069 1.88887 A33 1.87998 -0.00002 0.00000 -0.00242 -0.00354 1.87644 A34 1.85348 0.00028 0.00000 0.00047 0.00006 1.85354 A35 2.38481 0.00004 0.00000 0.00020 0.00021 2.38502 A36 1.93123 -0.00001 0.00000 -0.00036 -0.00037 1.93086 A37 1.96714 -0.00003 0.00000 0.00015 0.00016 1.96729 A38 1.80710 0.00000 0.00000 -0.00602 -0.00528 1.80183 A39 1.47514 0.00003 0.00000 0.04195 0.04200 1.51714 A40 1.36842 0.00010 0.00000 -0.04960 -0.05101 1.31741 A41 2.13451 0.00011 0.00000 -0.02077 -0.02081 2.11370 A42 1.14519 0.00009 0.00000 -0.06271 -0.06384 1.08135 A43 2.38427 -0.00013 0.00000 -0.00066 -0.00095 2.38332 A44 1.92809 0.00032 0.00000 0.00059 0.00031 1.92840 A45 1.97069 -0.00019 0.00000 0.00007 0.00064 1.97134 A46 2.39725 0.00034 0.00000 0.08500 0.08461 2.48186 A47 1.85564 -0.00038 0.00000 -0.00029 0.00015 1.85579 A48 1.85442 -0.00020 0.00000 -0.00053 -0.00029 1.85413 D1 -0.22831 -0.00005 0.00000 -0.00019 -0.00027 -0.22859 D2 2.90202 -0.00003 0.00000 0.00041 0.00045 2.90247 D3 2.91603 0.00000 0.00000 -0.00033 -0.00045 2.91558 D4 -0.23682 0.00002 0.00000 0.00026 0.00027 -0.23655 D5 -3.12514 0.00009 0.00000 -0.00017 -0.00020 -3.12534 D6 -0.01436 0.00002 0.00000 0.00018 0.00005 -0.01431 D7 0.01355 0.00003 0.00000 -0.00002 -0.00001 0.01354 D8 3.12433 -0.00004 0.00000 0.00034 0.00024 3.12457 D9 3.10035 0.00003 0.00000 -0.00057 -0.00041 3.09995 D10 -0.04903 0.00006 0.00000 0.00162 0.00189 -0.04714 D11 1.82612 -0.00011 0.00000 0.00663 0.00665 1.83277 D12 -0.02934 0.00000 0.00000 -0.00120 -0.00117 -0.03051 D13 3.10446 0.00004 0.00000 0.00099 0.00113 3.10559 D14 -1.30357 -0.00013 0.00000 0.00600 0.00589 -1.29769 D15 -1.13343 -0.00043 0.00000 0.02889 0.02747 -1.10596 D16 2.01555 -0.00046 0.00000 0.02682 0.02529 2.04084 D17 0.51290 -0.00009 0.00000 -0.00287 -0.00302 0.50988 D18 2.65869 -0.00003 0.00000 -0.00610 -0.00722 2.65147 D19 -1.60114 -0.00008 0.00000 -0.00479 -0.00507 -1.60621 D20 -2.63594 -0.00006 0.00000 -0.00085 -0.00089 -2.63682 D21 -0.49015 0.00000 0.00000 -0.00407 -0.00508 -0.49523 D22 1.53321 -0.00005 0.00000 -0.00277 -0.00293 1.53028 D23 -1.28707 -0.00016 0.00000 0.02117 0.02040 -1.26667 D24 0.85872 -0.00010 0.00000 0.01794 0.01620 0.87492 D25 2.88207 -0.00015 0.00000 0.01924 0.01835 2.90043 D26 -1.38170 0.00032 0.00000 -0.06319 -0.06347 -1.44517 D27 1.00417 0.00019 0.00000 -0.05411 -0.05394 0.95023 D28 3.00725 -0.00003 0.00000 -0.05544 -0.05579 2.95146 D29 0.77113 0.00022 0.00000 -0.06765 -0.06816 0.70297 D30 -3.12618 0.00009 0.00000 -0.05857 -0.05863 3.09837 D31 -1.12310 -0.00013 0.00000 -0.05990 -0.06048 -1.18358 D32 2.62965 0.00009 0.00000 -0.00101 -0.00090 2.62874 D33 -1.63016 0.00008 0.00000 -0.00077 -0.00064 -1.63080 D34 0.47908 0.00009 0.00000 -0.00148 -0.00144 0.47765 D35 -0.54082 0.00003 0.00000 -0.00068 -0.00067 -0.54149 D36 1.48256 0.00001 0.00000 -0.00044 -0.00041 1.48215 D37 -2.69138 0.00002 0.00000 -0.00115 -0.00120 -2.69258 D38 1.94012 0.00029 0.00000 -0.04416 -0.04428 1.89584 D39 -0.69327 0.00011 0.00000 0.00261 0.00253 -0.69074 D40 -2.84627 0.00034 0.00000 0.00363 0.00442 -2.84185 D41 1.40564 0.00017 0.00000 0.00401 0.00407 1.40970 D42 -2.85441 0.00007 0.00000 0.00219 0.00194 -2.85246 D43 1.27578 0.00030 0.00000 0.00321 0.00383 1.27961 D44 -0.75550 0.00013 0.00000 0.00360 0.00348 -0.75202 D45 1.40291 0.00005 0.00000 0.00247 0.00220 1.40511 D46 -0.75008 0.00028 0.00000 0.00349 0.00408 -0.74600 D47 -2.78136 0.00011 0.00000 0.00387 0.00373 -2.77763 D48 -1.23019 0.00022 0.00000 0.13187 0.13132 -1.09887 D49 0.93968 0.00000 0.00000 0.13079 0.12991 1.06959 D50 3.00852 0.00017 0.00000 0.13085 0.13009 3.13861 D51 0.70573 -0.00016 0.00000 -0.18259 -0.18322 0.52251 D52 2.72866 0.00017 0.00000 0.04830 0.04924 2.77790 D53 0.58581 0.00035 0.00000 0.04787 0.04826 0.63406 D54 -1.41089 0.00000 0.00000 0.04888 0.04963 -1.36126 D55 2.09455 -0.00006 0.00000 0.00290 0.00323 2.09778 D56 -1.95588 -0.00026 0.00000 0.00462 0.00574 -1.95014 D57 0.05822 -0.00011 0.00000 0.00175 0.00201 0.06023 D58 -2.08220 0.00007 0.00000 -0.00279 -0.00269 -2.08489 D59 1.97000 0.00028 0.00000 -0.00412 -0.00378 1.96622 D60 -0.04965 0.00009 0.00000 -0.00244 -0.00293 -0.05258 D61 1.72001 -0.00010 0.00000 0.05651 0.05733 1.77734 D62 1.87826 -0.00024 0.00000 0.07985 0.07997 1.95823 D63 0.03726 -0.00009 0.00000 0.00041 0.00024 0.03751 D64 -3.12354 0.00007 0.00000 0.00074 0.00036 -3.12318 D65 -1.42452 -0.00019 0.00000 0.05454 0.05532 -1.36920 D66 -1.26627 -0.00033 0.00000 0.07787 0.07796 -1.18831 D67 -3.10727 -0.00019 0.00000 -0.00156 -0.00177 -3.10903 D68 0.01511 -0.00002 0.00000 -0.00123 -0.00165 0.01347 D69 0.02275 -0.00005 0.00000 0.00230 0.00287 0.02561 D70 -3.12103 -0.00012 0.00000 0.00083 0.00137 -3.11966 D71 1.70387 0.00008 0.00000 -0.02392 -0.02339 1.68048 D72 1.99901 0.00012 0.00000 -0.03541 -0.03502 1.96398 D73 -0.04639 0.00009 0.00000 -0.00038 -0.00031 -0.04670 D74 3.08087 0.00021 0.00000 -0.00014 -0.00023 3.08064 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.194667 0.001800 NO RMS Displacement 0.041537 0.001200 NO Predicted change in Energy=-4.840877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288397 -0.031475 0.197877 2 6 0 -1.207301 -0.995436 0.811899 3 6 0 -2.099844 -0.590727 1.729737 4 6 0 -0.493335 1.288608 0.340468 5 1 0 0.546795 -0.435297 -0.367917 6 1 0 -1.133696 -2.027942 0.482669 7 1 0 -2.825801 -1.259494 2.184719 8 1 0 0.155124 2.034051 -0.110514 9 6 0 -1.669789 1.817949 1.110956 10 1 0 -1.433916 2.796444 1.568854 11 1 0 -2.500820 2.006035 0.391423 12 6 0 -2.144676 0.834475 2.195952 13 1 0 -3.171353 1.106295 2.521364 14 1 0 -1.497461 0.926004 3.095024 15 6 0 -5.369787 0.832170 1.081442 16 6 0 -4.419168 0.386472 -0.955110 17 6 0 -4.486463 -0.780014 -0.288029 18 1 0 -6.450003 0.968292 1.206691 19 1 0 -4.065839 0.717513 -1.907191 20 1 0 -4.185162 -1.791729 -0.460488 21 1 0 -4.712135 1.246406 1.870381 22 8 0 -5.097355 -0.596130 0.963847 23 8 0 -4.964655 1.429306 -0.185770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466502 0.000000 3 C 2.437355 1.342702 0.000000 4 C 1.343485 2.439027 2.835991 0.000000 5 H 1.086619 2.186910 3.380682 2.134369 0.000000 6 H 2.186668 1.086223 2.134059 3.380797 2.466589 7 H 3.448766 2.138668 1.086863 3.915927 4.309252 8 H 2.134997 3.447439 3.919294 1.086079 2.513432 9 C 2.482403 2.866786 2.523799 1.502630 3.489617 10 H 3.344984 3.873330 3.455759 2.160369 4.256577 11 H 3.013921 3.295271 2.948735 2.132438 3.978021 12 C 2.861459 2.478476 1.500189 2.525072 3.928074 13 H 3.873570 3.346198 2.157472 3.458515 4.954702 14 H 3.282081 2.998129 2.127755 2.954205 4.245477 15 C 5.229445 4.554018 3.624562 4.953500 6.221981 16 C 4.308983 3.917663 3.680026 4.231376 5.067632 17 C 4.291873 3.465422 3.131000 4.540846 5.045681 18 H 6.323182 5.612309 4.650592 6.027839 7.307847 19 H 4.388777 4.301033 4.336344 4.259215 4.997472 20 H 4.326282 3.334773 3.253928 4.874382 4.923403 21 H 4.898950 4.293029 3.196702 4.487838 5.957722 22 O 4.902205 3.913444 3.093814 5.013765 5.801369 23 O 4.914107 4.581749 3.994602 4.504378 5.821168 6 7 8 9 10 6 H 0.000000 7 H 2.520060 0.000000 8 H 4.302640 5.000144 0.000000 9 C 3.933576 3.458321 2.206580 0.000000 10 H 4.954254 4.332120 2.434454 1.105784 0.000000 11 H 4.260319 3.739679 2.703102 1.115220 1.774647 12 C 3.485807 2.201990 3.471002 1.539467 2.178935 13 H 4.258141 2.414476 4.342000 2.179541 2.604336 14 H 3.960116 2.714690 3.772834 2.182152 2.414908 15 C 5.146186 3.473347 5.778401 3.829180 4.425723 16 C 4.323301 3.886714 4.934775 3.725164 4.592395 17 C 3.659556 3.016982 5.430912 4.079243 5.055404 18 H 6.145303 4.365136 6.818986 4.856082 5.351115 19 H 4.674015 4.710624 4.772614 4.007646 4.830306 20 H 3.202622 3.021300 5.796306 4.671864 5.721793 21 H 5.045030 3.152237 5.313618 3.187359 3.638717 22 O 4.241722 2.662806 5.971652 4.194953 5.029550 23 O 5.203424 4.174153 5.155920 3.562118 4.172995 11 12 13 14 15 11 H 0.000000 12 C 2.180761 0.000000 13 H 2.407446 1.110785 0.000000 14 H 3.079392 1.111573 1.778625 0.000000 15 C 3.175698 3.412254 2.642278 4.365573 0.000000 16 C 2.848894 3.911932 3.763118 5.023052 2.291259 17 C 3.488051 3.776334 3.630477 4.825938 2.292345 18 H 4.163847 4.419546 3.535104 5.300497 1.095940 19 H 3.064833 4.532144 4.534683 5.626916 3.262722 20 H 4.240964 4.256431 4.279929 5.220294 3.265842 21 H 2.766635 2.620597 1.678517 3.454930 1.107485 22 O 3.720339 3.504714 3.005593 4.451746 1.458797 23 O 2.595429 3.738810 3.263256 4.799828 1.458262 16 17 18 19 20 16 C 0.000000 17 C 1.345442 0.000000 18 H 3.022613 3.024277 0.000000 19 H 1.068123 2.245261 3.929808 0.000000 20 H 2.245879 1.069622 3.940394 2.898877 0.000000 21 H 2.967948 2.969181 1.880962 3.868782 3.865348 22 O 2.260053 1.405060 2.082318 3.321527 2.071299 23 O 1.406038 2.262790 2.087520 2.068287 3.325379 21 22 23 21 H 0.000000 22 O 2.089291 0.000000 23 O 2.079657 2.332728 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.599341 0.575220 -0.745039 2 6 0 -1.740804 1.408181 0.103324 3 6 0 -0.990538 0.847740 1.065537 4 6 0 -2.455615 -0.760527 -0.753768 5 1 0 -3.339455 1.087189 -1.354021 6 1 0 -1.738496 2.476548 -0.092802 7 1 0 -0.311124 1.417714 1.693866 8 1 0 -3.061127 -1.410666 -1.378462 9 6 0 -1.408369 -1.439195 0.083240 10 1 0 -1.732672 -2.455700 0.373589 11 1 0 -0.495490 -1.573446 -0.543134 12 6 0 -1.051522 -0.625756 1.340593 13 1 0 -0.085814 -0.985445 1.755173 14 1 0 -1.814639 -0.800158 2.129790 15 6 0 2.291358 -0.635151 0.656091 16 6 0 1.633019 0.111223 -1.407736 17 6 0 1.647027 1.178650 -0.588824 18 1 0 3.340781 -0.837447 0.898725 19 1 0 1.398968 -0.078578 -2.432472 20 1 0 1.402348 2.217294 -0.662601 21 1 0 1.522611 -1.114727 1.292925 22 8 0 2.080765 0.807837 0.695141 23 8 0 2.039587 -1.045948 -0.720276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8539045 0.7533186 0.7204843 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3401552830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.016216 0.003097 0.005531 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576949600372E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9984 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 -0.000191870 0.000296403 0.000114714 2 6 0.000424759 0.000183100 -0.000239272 3 6 0.000585112 -0.001348576 -0.000412587 4 6 0.000067348 -0.000623895 -0.000072021 5 1 -0.000049693 0.000012683 0.000000711 6 1 0.000050028 0.000041241 0.000019240 7 1 0.000398453 -0.000829318 0.000527838 8 1 -0.000034234 -0.000059073 -0.000015723 9 6 0.000123278 0.000151152 -0.000208273 10 1 0.000198443 -0.000065616 -0.000025515 11 1 -0.000015156 0.000133140 0.000091054 12 6 0.000474773 0.001734417 0.000541238 13 1 -0.000296255 0.000287540 0.000028392 14 1 -0.000274236 0.000191364 0.000243471 15 6 0.000756202 -0.000101457 -0.000872972 16 6 -0.000428006 -0.000102148 0.000367332 17 6 -0.000467304 0.000908950 -0.000210572 18 1 0.000108517 0.000147282 -0.000079607 19 1 0.000133985 0.000060423 0.000154060 20 1 -0.000905288 0.000636731 0.000131126 21 1 -0.001089531 -0.001033551 0.000059422 22 8 0.000210255 0.000064579 0.000233474 23 8 0.000220421 -0.000685369 -0.000375528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734417 RMS 0.000472542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726130 RMS 0.000274714 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00029 0.00087 0.00222 0.00379 0.00550 Eigenvalues --- 0.00700 0.00833 0.00891 0.01051 0.01441 Eigenvalues --- 0.01561 0.01642 0.01825 0.01935 0.02130 Eigenvalues --- 0.02397 0.02531 0.02704 0.03270 0.03354 Eigenvalues --- 0.03410 0.03596 0.03878 0.04715 0.05517 Eigenvalues --- 0.05681 0.05787 0.06370 0.07134 0.07701 Eigenvalues --- 0.08164 0.08705 0.09941 0.10439 0.10704 Eigenvalues --- 0.10984 0.13013 0.14318 0.14942 0.20617 Eigenvalues --- 0.22622 0.23170 0.23470 0.24000 0.24492 Eigenvalues --- 0.24773 0.25083 0.25297 0.25781 0.26476 Eigenvalues --- 0.27295 0.27388 0.28051 0.31390 0.31770 Eigenvalues --- 0.33148 0.34877 0.38324 0.39754 0.42025 Eigenvalues --- 0.64333 0.65056 0.71324 Eigenvectors required to have negative eigenvalues: D51 D48 D50 D49 R12 1 0.44811 -0.32344 -0.32047 -0.31984 -0.30720 D62 D66 D29 D26 A46 1 -0.17019 -0.16671 0.15957 0.15130 -0.14918 RFO step: Lambda0=3.324150498D-04 Lambda=-5.48006632D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.04853927 RMS(Int)= 0.00391541 Iteration 2 RMS(Cart)= 0.00471041 RMS(Int)= 0.00120564 Iteration 3 RMS(Cart)= 0.00003503 RMS(Int)= 0.00120533 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00120533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77129 -0.00023 0.00000 0.00013 0.00028 2.77157 R2 2.53882 -0.00039 0.00000 0.00005 0.00005 2.53887 R3 2.05341 -0.00004 0.00000 -0.00003 -0.00003 2.05338 R4 2.53734 0.00018 0.00000 -0.00006 0.00007 2.53740 R5 2.05266 -0.00004 0.00000 -0.00001 -0.00001 2.05266 R6 2.05387 0.00046 0.00000 0.00020 0.00008 2.05395 R7 2.83495 0.00173 0.00000 0.00033 0.00013 2.83508 R8 5.91673 0.00055 0.00000 0.08588 0.08650 6.00323 R9 2.05239 -0.00005 0.00000 -0.00012 -0.00012 2.05227 R10 2.83956 0.00015 0.00000 0.00023 0.00008 2.83963 R11 5.70127 0.00047 0.00000 0.09817 0.09681 5.79808 R12 5.70943 0.00008 0.00000 0.22294 0.22202 5.93145 R13 2.08963 -0.00003 0.00000 -0.00002 -0.00002 2.08961 R14 2.10746 -0.00002 0.00000 -0.00034 -0.00034 2.10712 R15 2.90917 0.00026 0.00000 -0.00007 -0.00013 2.90904 R16 2.09908 0.00061 0.00000 0.00217 0.00220 2.10128 R17 2.10057 0.00005 0.00000 -0.00001 -0.00001 2.10056 R18 3.17194 0.00036 0.00000 -0.01009 -0.00904 3.16290 R19 2.07103 -0.00010 0.00000 0.00019 0.00019 2.07122 R20 2.09284 -0.00054 0.00000 0.00078 0.00209 2.09493 R21 2.75673 -0.00052 0.00000 -0.00151 -0.00241 2.75431 R22 2.75572 -0.00030 0.00000 0.00019 0.00095 2.75666 R23 2.54252 -0.00057 0.00000 0.00032 0.00026 2.54278 R24 2.01846 -0.00007 0.00000 -0.00006 -0.00006 2.01840 R25 2.65703 -0.00104 0.00000 0.00020 0.00131 2.65833 R26 2.02129 -0.00073 0.00000 0.00022 0.00094 2.02223 R27 2.65518 -0.00045 0.00000 -0.00182 -0.00169 2.65349 A1 2.10116 0.00021 0.00000 -0.00014 0.00005 2.10121 A2 2.04355 -0.00011 0.00000 0.00005 -0.00004 2.04351 A3 2.13847 -0.00010 0.00000 0.00009 -0.00001 2.13846 A4 2.09972 0.00001 0.00000 -0.00009 0.00007 2.09979 A5 2.04367 -0.00004 0.00000 0.00024 0.00016 2.04384 A6 2.13974 0.00003 0.00000 -0.00015 -0.00023 2.13951 A7 2.14682 -0.00004 0.00000 -0.00108 -0.00009 2.14673 A8 2.11607 -0.00015 0.00000 -0.00055 -0.00109 2.11498 A9 1.61876 0.00029 0.00000 -0.03757 -0.03589 1.58287 A10 2.02029 0.00019 0.00000 0.00164 0.00119 2.02147 A11 1.80794 -0.00025 0.00000 0.03103 0.03063 1.83857 A12 2.14035 -0.00017 0.00000 0.00021 0.00027 2.14062 A13 2.11764 0.00026 0.00000 -0.00035 -0.00046 2.11718 A14 2.02482 -0.00010 0.00000 0.00017 0.00022 2.02504 A15 1.61322 0.00004 0.00000 -0.02621 -0.02519 1.58803 A16 1.93590 0.00005 0.00000 0.00006 0.00014 1.93604 A17 1.88809 -0.00009 0.00000 0.00087 0.00087 1.88896 A18 1.95827 -0.00003 0.00000 -0.00059 -0.00070 1.95757 A19 1.85134 -0.00001 0.00000 0.00034 0.00032 1.85167 A20 1.91692 -0.00002 0.00000 0.00033 0.00048 1.91740 A21 1.90986 0.00010 0.00000 -0.00098 -0.00107 1.90879 A22 1.95915 -0.00033 0.00000 -0.00078 -0.00011 1.95904 A23 1.92959 -0.00023 0.00000 0.00366 0.00481 1.93440 A24 1.88829 0.00021 0.00000 -0.00073 -0.00158 1.88670 A25 1.91268 0.00040 0.00000 -0.00328 -0.00612 1.90656 A26 1.91541 0.00001 0.00000 0.00149 0.00176 1.91718 A27 1.85570 -0.00005 0.00000 -0.00027 0.00141 1.85711 A28 2.42682 -0.00036 0.00000 -0.03115 -0.03884 2.38798 A29 2.04591 -0.00018 0.00000 0.00091 0.00164 2.04754 A30 1.89114 -0.00004 0.00000 -0.00152 -0.00236 1.88878 A31 1.89894 -0.00010 0.00000 0.00104 0.00204 1.90098 A32 1.88887 0.00003 0.00000 0.00186 0.00351 1.89239 A33 1.87644 0.00007 0.00000 -0.00320 -0.00523 1.87121 A34 1.85354 0.00027 0.00000 0.00096 0.00033 1.85387 A35 2.38502 0.00002 0.00000 -0.00009 0.00021 2.38523 A36 1.93086 0.00006 0.00000 -0.00017 -0.00078 1.93008 A37 1.96729 -0.00008 0.00000 0.00025 0.00056 1.96785 A38 1.80183 0.00008 0.00000 -0.00091 0.00016 1.80198 A39 1.51714 0.00000 0.00000 0.04073 0.04099 1.55813 A40 1.31741 0.00009 0.00000 -0.05660 -0.05920 1.25821 A41 2.11370 0.00019 0.00000 -0.02124 -0.02154 2.09216 A42 1.08135 0.00009 0.00000 -0.07291 -0.07508 1.00627 A43 2.38332 -0.00011 0.00000 -0.00022 -0.00037 2.38295 A44 1.92840 0.00030 0.00000 0.00051 0.00050 1.92891 A45 1.97134 -0.00018 0.00000 -0.00030 -0.00015 1.97118 A46 2.48186 0.00040 0.00000 0.07772 0.07571 2.55757 A47 1.85579 -0.00048 0.00000 0.00024 0.00108 1.85687 A48 1.85413 -0.00015 0.00000 -0.00080 -0.00049 1.85364 D1 -0.22859 -0.00006 0.00000 -0.00196 -0.00173 -0.23032 D2 2.90247 -0.00003 0.00000 -0.00238 -0.00198 2.90049 D3 2.91558 0.00001 0.00000 -0.00167 -0.00170 2.91388 D4 -0.23655 0.00003 0.00000 -0.00209 -0.00195 -0.23850 D5 -3.12534 0.00011 0.00000 0.00051 0.00026 -3.12507 D6 -0.01431 0.00002 0.00000 0.00153 0.00135 -0.01295 D7 0.01354 0.00004 0.00000 0.00021 0.00023 0.01377 D8 3.12457 -0.00005 0.00000 0.00123 0.00132 3.12589 D9 3.09995 0.00005 0.00000 -0.00285 -0.00260 3.09734 D10 -0.04714 0.00006 0.00000 -0.00078 -0.00067 -0.04780 D11 1.83277 -0.00009 0.00000 0.01166 0.01235 1.84512 D12 -0.03051 0.00003 0.00000 -0.00241 -0.00234 -0.03286 D13 3.10559 0.00003 0.00000 -0.00034 -0.00041 3.10518 D14 -1.29769 -0.00012 0.00000 0.01210 0.01261 -1.28508 D15 -1.10596 -0.00052 0.00000 0.03775 0.03593 -1.07003 D16 2.04084 -0.00052 0.00000 0.03579 0.03410 2.07494 D17 0.50988 -0.00011 0.00000 0.00355 0.00324 0.51312 D18 2.65147 0.00001 0.00000 0.00141 -0.00125 2.65022 D19 -1.60621 -0.00006 0.00000 0.00267 0.00217 -1.60403 D20 -2.63682 -0.00011 0.00000 0.00547 0.00504 -2.63178 D21 -0.49523 0.00001 0.00000 0.00333 0.00055 -0.49468 D22 1.53028 -0.00006 0.00000 0.00459 0.00397 1.53425 D23 -1.26667 -0.00024 0.00000 0.02908 0.02734 -1.23933 D24 0.87492 -0.00012 0.00000 0.02694 0.02285 0.89777 D25 2.90043 -0.00019 0.00000 0.02821 0.02628 2.92670 D26 -1.44517 0.00030 0.00000 -0.08002 -0.08112 -1.52629 D27 0.95023 0.00020 0.00000 -0.06866 -0.06865 0.88158 D28 2.95146 -0.00001 0.00000 -0.07151 -0.07252 2.87895 D29 0.70297 0.00018 0.00000 -0.08595 -0.08778 0.61519 D30 3.09837 0.00008 0.00000 -0.07459 -0.07531 3.02306 D31 -1.18358 -0.00013 0.00000 -0.07744 -0.07918 -1.26276 D32 2.62874 0.00013 0.00000 0.00141 0.00131 2.63006 D33 -1.63080 0.00009 0.00000 0.00237 0.00229 -1.62851 D34 0.47765 0.00013 0.00000 0.00136 0.00110 0.47875 D35 -0.54149 0.00004 0.00000 0.00237 0.00234 -0.53915 D36 1.48215 0.00001 0.00000 0.00333 0.00331 1.48546 D37 -2.69258 0.00005 0.00000 0.00232 0.00212 -2.69046 D38 1.89584 0.00030 0.00000 -0.06036 -0.06089 1.83494 D39 -0.69074 0.00012 0.00000 -0.00374 -0.00350 -0.69424 D40 -2.84185 0.00035 0.00000 -0.00552 -0.00518 -2.84703 D41 1.40970 0.00018 0.00000 -0.00416 -0.00437 1.40534 D42 -2.85246 0.00008 0.00000 -0.00365 -0.00353 -2.85599 D43 1.27961 0.00032 0.00000 -0.00543 -0.00521 1.27439 D44 -0.75202 0.00014 0.00000 -0.00407 -0.00440 -0.75642 D45 1.40511 0.00005 0.00000 -0.00368 -0.00358 1.40153 D46 -0.74600 0.00028 0.00000 -0.00546 -0.00527 -0.75127 D47 -2.77763 0.00011 0.00000 -0.00410 -0.00445 -2.78208 D48 -1.09887 0.00018 0.00000 0.17336 0.17106 -0.92781 D49 1.06959 -0.00011 0.00000 0.17259 0.16995 1.23954 D50 3.13861 0.00008 0.00000 0.17247 0.16961 -2.97496 D51 0.52251 -0.00011 0.00000 -0.25614 -0.25644 0.26607 D52 2.77790 0.00025 0.00000 0.07831 0.08010 2.85800 D53 0.63406 0.00041 0.00000 0.07815 0.07917 0.71323 D54 -1.36126 0.00005 0.00000 0.07772 0.07969 -1.28157 D55 2.09778 -0.00006 0.00000 -0.01000 -0.00924 2.08854 D56 -1.95014 -0.00030 0.00000 -0.00862 -0.00641 -1.95654 D57 0.06023 -0.00007 0.00000 -0.01095 -0.01061 0.04962 D58 -2.08489 0.00001 0.00000 0.00967 0.00969 -2.07520 D59 1.96622 0.00026 0.00000 0.01001 0.00984 1.97606 D60 -0.05258 0.00005 0.00000 0.00892 0.00812 -0.04447 D61 1.77734 -0.00009 0.00000 0.05957 0.06105 1.83839 D62 1.95823 -0.00020 0.00000 0.08750 0.08814 2.04637 D63 0.03751 -0.00014 0.00000 -0.00097 -0.00140 0.03610 D64 -3.12318 0.00008 0.00000 -0.00181 -0.00270 -3.12588 D65 -1.36920 -0.00017 0.00000 0.05775 0.05928 -1.30992 D66 -1.18831 -0.00029 0.00000 0.08568 0.08636 -1.10195 D67 -3.10903 -0.00022 0.00000 -0.00279 -0.00318 -3.11222 D68 0.01347 0.00000 0.00000 -0.00364 -0.00448 0.00899 D69 0.02561 -0.00004 0.00000 -0.00354 -0.00252 0.02309 D70 -3.11966 -0.00010 0.00000 -0.00490 -0.00384 -3.12351 D71 1.68048 0.00010 0.00000 -0.01098 -0.01031 1.67017 D72 1.96398 0.00016 0.00000 -0.02713 -0.02709 1.93690 D73 -0.04670 0.00005 0.00000 0.00922 0.00948 -0.03722 D74 3.08064 0.00021 0.00000 0.00858 0.00851 3.08915 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.220284 0.001800 NO RMS Displacement 0.051804 0.001200 NO Predicted change in Energy= 1.090399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299341 -0.053261 0.216743 2 6 0 -1.241293 -0.987415 0.842160 3 6 0 -2.122878 -0.550613 1.755917 4 6 0 -0.472646 1.273039 0.342880 5 1 0 0.526067 -0.483928 -0.343557 6 1 0 -1.193716 -2.025049 0.524474 7 1 0 -2.866213 -1.195762 2.217002 8 1 0 0.193268 1.997277 -0.116979 9 6 0 -1.635599 1.839256 1.107704 10 1 0 -1.376967 2.818143 1.552260 11 1 0 -2.464027 2.035950 0.387749 12 6 0 -2.130470 0.880586 2.205791 13 1 0 -3.149016 1.188157 2.528902 14 1 0 -1.478174 0.964364 3.101936 15 6 0 -5.360881 0.759297 1.097134 16 6 0 -4.457268 0.411730 -0.980124 17 6 0 -4.484489 -0.780258 -0.356416 18 1 0 -6.441039 0.860879 1.252831 19 1 0 -4.138383 0.785089 -1.928668 20 1 0 -4.171734 -1.779588 -0.577057 21 1 0 -4.693164 1.165054 1.883571 22 8 0 -5.057099 -0.655111 0.919568 23 8 0 -4.999975 1.413936 -0.155539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466651 0.000000 3 C 2.437561 1.342736 0.000000 4 C 1.343510 2.439212 2.836485 0.000000 5 H 1.086604 2.187004 3.380703 2.134375 0.000000 6 H 2.186905 1.086219 2.133953 3.380873 2.467020 7 H 3.448938 2.138682 1.086905 3.916181 4.309377 8 H 2.135121 3.447652 3.919696 1.086017 2.513657 9 C 2.482140 2.866368 2.523707 1.502670 3.489433 10 H 3.345123 3.873619 3.456352 2.160496 4.256681 11 H 3.013290 3.292766 2.945942 2.132990 3.978097 12 C 2.860318 2.477812 1.500258 2.524448 3.926610 13 H 3.873996 3.349271 2.161894 3.456711 4.955111 14 H 3.278651 2.995354 2.126632 2.952755 4.240985 15 C 5.201396 4.481854 3.554507 4.972692 6.186870 16 C 4.351673 3.952318 3.723090 4.285954 5.103043 17 C 4.286315 3.463786 3.176773 4.560693 5.019327 18 H 6.295204 5.533733 4.570768 6.051414 7.273069 19 H 4.477037 4.383194 4.407099 4.340006 5.087247 20 H 4.313438 3.350999 3.339305 4.883448 4.878790 21 H 4.854718 4.199175 3.092924 4.494236 5.909282 22 O 4.846900 3.831030 3.052876 5.006749 5.726826 23 O 4.938342 4.570512 3.973764 4.556861 5.845886 6 7 8 9 10 6 H 0.000000 7 H 2.519843 0.000000 8 H 4.302824 5.000339 0.000000 9 C 3.932973 3.457787 2.206711 0.000000 10 H 4.954435 4.332570 2.434300 1.105775 0.000000 11 H 4.257241 3.735222 2.705081 1.115042 1.774714 12 C 3.485262 2.202877 3.470161 1.539396 2.179219 13 H 4.262115 2.420812 4.338919 2.175813 2.598237 14 H 3.957375 2.715861 3.771213 2.183388 2.418313 15 C 5.044381 3.361507 5.818525 3.878679 4.507499 16 C 4.341944 3.916261 4.988633 3.789284 4.657471 17 C 3.626935 3.068214 5.445497 4.137835 5.123302 18 H 6.032701 4.235420 6.868902 4.906174 5.437404 19 H 4.752457 4.767469 4.849208 4.073666 4.886265 20 H 3.184684 3.138790 5.790477 4.729317 5.786522 21 H 4.926463 3.003728 5.345279 3.225713 3.720165 22 O 4.118077 2.603002 5.972934 4.238387 5.099721 23 O 5.174615 4.122186 5.226045 3.618799 4.244356 11 12 13 14 15 11 H 0.000000 12 C 2.179771 0.000000 13 H 2.402603 1.111951 0.000000 14 H 3.080100 1.111569 1.780495 0.000000 15 C 3.244199 3.417511 2.669500 4.374551 0.000000 16 C 2.912417 3.972891 3.824608 5.083662 2.291793 17 C 3.545007 3.855478 3.739413 4.903247 2.291528 18 H 4.236247 4.414694 3.545827 5.297162 1.096040 19 H 3.119921 4.597236 4.583802 5.693490 3.263532 20 H 4.290157 4.357468 4.415931 5.321609 3.265413 21 H 2.822232 2.598489 1.673732 3.443958 1.108588 22 O 3.774740 3.546532 3.102962 4.493788 1.457519 23 O 2.667039 3.754250 3.268524 4.818334 1.458764 16 17 18 19 20 16 C 0.000000 17 C 1.345581 0.000000 18 H 3.020459 3.018459 0.000000 19 H 1.068092 2.245457 3.928092 0.000000 20 H 2.246301 1.070120 3.933230 2.899230 0.000000 21 H 2.970504 2.974109 1.882930 3.871088 3.872660 22 O 2.259817 1.404165 2.079562 3.321243 2.070798 23 O 1.406730 2.262867 2.089508 2.069245 3.325997 21 22 23 21 H 0.000000 22 O 2.091591 0.000000 23 O 2.077028 2.332396 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.573123 0.668040 -0.720239 2 6 0 -1.689925 1.412642 0.183417 3 6 0 -0.971732 0.765015 1.114930 4 6 0 -2.481541 -0.669273 -0.810931 5 1 0 -3.287475 1.245425 -1.300787 6 1 0 -1.642753 2.489949 0.052815 7 1 0 -0.274301 1.267693 1.779962 8 1 0 -3.106295 -1.255391 -1.478449 9 6 0 -1.469606 -1.438713 -0.009703 10 1 0 -1.835131 -2.458135 0.213699 11 1 0 -0.555294 -1.568241 -0.634661 12 6 0 -1.095847 -0.718773 1.298628 13 1 0 -0.150438 -1.148493 1.696090 14 1 0 -1.874683 -0.907431 2.068959 15 6 0 2.263549 -0.640265 0.675993 16 6 0 1.688634 0.119455 -1.408382 17 6 0 1.679987 1.182760 -0.583824 18 1 0 3.303722 -0.843392 0.955426 19 1 0 1.494133 -0.063219 -2.442606 20 1 0 1.449205 2.224733 -0.662497 21 1 0 1.470531 -1.125581 1.279779 22 8 0 2.054572 0.801676 0.714691 23 8 0 2.058729 -1.044583 -0.710575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8439231 0.7490729 0.7179113 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.9402501845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.021693 0.004528 0.006557 Ang= -2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576595143982E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9984 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 -0.000204045 0.000288991 0.000137845 2 6 0.000431870 0.000232409 -0.000196841 3 6 0.000420851 -0.001149285 -0.000518617 4 6 0.000084090 -0.000660170 -0.000056655 5 1 -0.000059488 0.000012608 -0.000021624 6 1 0.000038946 0.000045039 0.000012442 7 1 0.000361333 -0.000897150 0.000479676 8 1 -0.000034229 -0.000063212 -0.000033158 9 6 0.000305277 0.000075115 -0.000337612 10 1 0.000188403 -0.000079334 -0.000008918 11 1 0.000071312 0.000119395 0.000057933 12 6 -0.000008803 0.002162475 0.000614985 13 1 0.000022521 -0.000489366 0.000074682 14 1 -0.000324658 0.000379589 0.000216293 15 6 0.001196426 0.000952584 -0.000775666 16 6 -0.000743861 0.000104917 0.000739590 17 6 0.000123269 0.000798343 -0.000626392 18 1 0.000161496 0.000432302 -0.000092733 19 1 0.000086856 0.000073255 0.000235876 20 1 -0.000875164 0.000837476 0.000280255 21 1 -0.001410122 -0.001368416 0.000013063 22 8 0.000001919 -0.000624224 0.000595775 23 8 0.000165802 -0.001183340 -0.000790200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162475 RMS 0.000580861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659133 RMS 0.000306318 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00040 0.00084 0.00222 0.00376 0.00547 Eigenvalues --- 0.00698 0.00828 0.00891 0.01041 0.01441 Eigenvalues --- 0.01559 0.01640 0.01824 0.01925 0.02128 Eigenvalues --- 0.02393 0.02525 0.02701 0.03259 0.03347 Eigenvalues --- 0.03409 0.03548 0.03875 0.04717 0.05500 Eigenvalues --- 0.05656 0.05785 0.06356 0.07091 0.07701 Eigenvalues --- 0.08157 0.08708 0.09927 0.10438 0.10704 Eigenvalues --- 0.10984 0.12838 0.14319 0.14938 0.20547 Eigenvalues --- 0.22598 0.23082 0.23413 0.23981 0.24472 Eigenvalues --- 0.24772 0.25062 0.25282 0.25734 0.26475 Eigenvalues --- 0.27274 0.27386 0.28050 0.31315 0.31755 Eigenvalues --- 0.33168 0.34871 0.38282 0.39702 0.42025 Eigenvalues --- 0.64324 0.65029 0.71322 Eigenvectors required to have negative eigenvalues: R12 D51 D48 D50 D49 1 -0.43239 0.43122 -0.26392 -0.26346 -0.26162 R11 R8 D52 D29 D62 1 -0.20879 -0.16598 -0.15739 0.15541 -0.15456 RFO step: Lambda0=4.228295269D-04 Lambda=-5.99844863D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.104 Iteration 1 RMS(Cart)= 0.03957608 RMS(Int)= 0.00265807 Iteration 2 RMS(Cart)= 0.00247094 RMS(Int)= 0.00061685 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00061681 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77157 -0.00031 0.00000 -0.00007 0.00009 2.77166 R2 2.53887 -0.00049 0.00000 -0.00001 0.00007 2.53893 R3 2.05338 -0.00004 0.00000 0.00008 0.00008 2.05346 R4 2.53740 0.00016 0.00000 -0.00037 -0.00031 2.53709 R5 2.05266 -0.00004 0.00000 0.00015 0.00015 2.05280 R6 2.05395 0.00045 0.00000 0.00030 0.00032 2.05427 R7 2.83508 0.00166 0.00000 -0.00047 -0.00082 2.83426 R8 6.00323 0.00050 0.00000 0.09243 0.09272 6.09595 R9 2.05227 -0.00005 0.00000 0.00012 0.00012 2.05239 R10 2.83963 0.00013 0.00000 -0.00023 -0.00031 2.83932 R11 5.79808 0.00035 0.00000 0.12555 0.12505 5.92313 R12 5.93145 -0.00007 0.00000 0.22745 0.22682 6.15828 R13 2.08961 -0.00003 0.00000 0.00025 0.00025 2.08986 R14 2.10712 -0.00007 0.00000 -0.00035 -0.00035 2.10678 R15 2.90904 0.00044 0.00000 0.00007 -0.00002 2.90902 R16 2.10128 0.00020 0.00000 0.00078 0.00063 2.10191 R17 2.10056 0.00001 0.00000 -0.00041 -0.00041 2.10015 R18 3.16290 0.00047 0.00000 -0.03186 -0.03142 3.13147 R19 2.07122 -0.00013 0.00000 0.00009 0.00009 2.07131 R20 2.09493 -0.00089 0.00000 0.00059 0.00129 2.09621 R21 2.75431 0.00002 0.00000 0.00044 0.00029 2.75460 R22 2.75666 -0.00037 0.00000 0.00011 0.00041 2.75707 R23 2.54278 -0.00069 0.00000 -0.00005 -0.00007 2.54271 R24 2.01840 -0.00016 0.00000 -0.00006 -0.00006 2.01834 R25 2.65833 -0.00148 0.00000 -0.00075 -0.00031 2.65802 R26 2.02223 -0.00090 0.00000 -0.00009 0.00033 2.02257 R27 2.65349 -0.00005 0.00000 0.00042 0.00076 2.65424 A1 2.10121 0.00019 0.00000 0.00047 0.00059 2.10180 A2 2.04351 -0.00010 0.00000 -0.00020 -0.00027 2.04325 A3 2.13846 -0.00009 0.00000 -0.00027 -0.00033 2.13813 A4 2.09979 0.00012 0.00000 0.00043 0.00043 2.10022 A5 2.04384 -0.00009 0.00000 0.00016 0.00016 2.04400 A6 2.13951 -0.00003 0.00000 -0.00057 -0.00058 2.13893 A7 2.14673 -0.00009 0.00000 0.00010 0.00082 2.14755 A8 2.11498 -0.00014 0.00000 0.00171 0.00140 2.11637 A9 1.58287 0.00036 0.00000 -0.02889 -0.02798 1.55489 A10 2.02147 0.00023 0.00000 -0.00181 -0.00221 2.01926 A11 1.83857 -0.00027 0.00000 0.01262 0.01230 1.85088 A12 2.14062 -0.00015 0.00000 -0.00028 -0.00022 2.14040 A13 2.11718 0.00022 0.00000 0.00082 0.00071 2.11789 A14 2.02504 -0.00007 0.00000 -0.00055 -0.00050 2.02454 A15 1.58803 0.00008 0.00000 -0.02965 -0.02903 1.55900 A16 1.93604 0.00005 0.00000 -0.00058 -0.00045 1.93559 A17 1.88896 -0.00019 0.00000 -0.00059 -0.00060 1.88836 A18 1.95757 0.00007 0.00000 0.00236 0.00217 1.95974 A19 1.85167 0.00001 0.00000 -0.00010 -0.00013 1.85154 A20 1.91740 -0.00007 0.00000 -0.00072 -0.00062 1.91678 A21 1.90879 0.00013 0.00000 -0.00051 -0.00051 1.90827 A22 1.95904 -0.00044 0.00000 0.00280 0.00327 1.96231 A23 1.93440 -0.00021 0.00000 -0.00360 -0.00352 1.93088 A24 1.88670 0.00028 0.00000 0.00051 0.00010 1.88680 A25 1.90656 0.00052 0.00000 -0.00205 -0.00318 1.90338 A26 1.91718 -0.00004 0.00000 0.00098 0.00107 1.91825 A27 1.85711 -0.00010 0.00000 0.00136 0.00229 1.85940 A28 2.38798 -0.00021 0.00000 -0.01468 -0.01867 2.36931 A29 2.04754 -0.00027 0.00000 0.00001 0.00035 2.04789 A30 1.88878 0.00010 0.00000 -0.00050 -0.00083 1.88794 A31 1.90098 -0.00023 0.00000 0.00016 0.00061 1.90159 A32 1.89239 -0.00007 0.00000 0.00346 0.00442 1.89681 A33 1.87121 0.00032 0.00000 -0.00329 -0.00441 1.86680 A34 1.85387 0.00019 0.00000 0.00018 -0.00019 1.85368 A35 2.38523 0.00000 0.00000 -0.00035 -0.00027 2.38496 A36 1.93008 0.00022 0.00000 0.00044 0.00028 1.93036 A37 1.96785 -0.00021 0.00000 -0.00010 -0.00002 1.96783 A38 1.80198 0.00017 0.00000 -0.00310 -0.00255 1.79944 A39 1.55813 0.00002 0.00000 0.03660 0.03678 1.59491 A40 1.25821 0.00000 0.00000 -0.04424 -0.04561 1.21260 A41 2.09216 0.00028 0.00000 -0.02188 -0.02191 2.07026 A42 1.00627 0.00000 0.00000 -0.05485 -0.05578 0.95049 A43 2.38295 -0.00011 0.00000 -0.00083 -0.00108 2.38187 A44 1.92891 0.00029 0.00000 -0.00006 -0.00020 1.92871 A45 1.97118 -0.00018 0.00000 0.00094 0.00132 1.97251 A46 2.55757 0.00039 0.00000 0.05082 0.04917 2.60674 A47 1.85687 -0.00073 0.00000 -0.00025 0.00014 1.85701 A48 1.85364 0.00003 0.00000 -0.00001 0.00023 1.85387 D1 -0.23032 -0.00005 0.00000 0.00319 0.00327 -0.22705 D2 2.90049 0.00000 0.00000 0.00525 0.00545 2.90594 D3 2.91388 0.00000 0.00000 0.00221 0.00217 2.91605 D4 -0.23850 0.00005 0.00000 0.00427 0.00434 -0.23416 D5 -3.12507 0.00010 0.00000 -0.00146 -0.00158 -3.12666 D6 -0.01295 -0.00001 0.00000 -0.00212 -0.00225 -0.01520 D7 0.01377 0.00004 0.00000 -0.00043 -0.00042 0.01335 D8 3.12589 -0.00007 0.00000 -0.00109 -0.00108 3.12481 D9 3.09734 0.00013 0.00000 0.00504 0.00523 3.10257 D10 -0.04780 0.00008 0.00000 0.00506 0.00518 -0.04263 D11 1.84512 -0.00004 0.00000 0.00188 0.00220 1.84732 D12 -0.03286 0.00008 0.00000 0.00286 0.00293 -0.02993 D13 3.10518 0.00003 0.00000 0.00288 0.00287 3.10806 D14 -1.28508 -0.00010 0.00000 -0.00030 -0.00010 -1.28518 D15 -1.07003 -0.00062 0.00000 0.01570 0.01478 -1.05525 D16 2.07494 -0.00057 0.00000 0.01567 0.01483 2.08977 D17 0.51312 -0.00020 0.00000 -0.01310 -0.01323 0.49989 D18 2.65022 0.00000 0.00000 -0.01638 -0.01758 2.63264 D19 -1.60403 -0.00006 0.00000 -0.01643 -0.01671 -1.62074 D20 -2.63178 -0.00025 0.00000 -0.01307 -0.01328 -2.64506 D21 -0.49468 -0.00004 0.00000 -0.01636 -0.01762 -0.51231 D22 1.53425 -0.00011 0.00000 -0.01641 -0.01676 1.51749 D23 -1.23933 -0.00041 0.00000 0.01343 0.01255 -1.22678 D24 0.89777 -0.00020 0.00000 0.01015 0.00820 0.90597 D25 2.92670 -0.00027 0.00000 0.01010 0.00907 2.93577 D26 -1.52629 0.00019 0.00000 -0.06374 -0.06428 -1.59057 D27 0.88158 0.00012 0.00000 -0.05302 -0.05295 0.82863 D28 2.87895 -0.00008 0.00000 -0.05811 -0.05862 2.82033 D29 0.61519 0.00011 0.00000 -0.06918 -0.06993 0.54526 D30 3.02306 0.00004 0.00000 -0.05846 -0.05859 2.96446 D31 -1.26276 -0.00016 0.00000 -0.06355 -0.06426 -1.32702 D32 2.63006 0.00015 0.00000 -0.00593 -0.00595 2.62411 D33 -1.62851 0.00008 0.00000 -0.00671 -0.00670 -1.63522 D34 0.47875 0.00015 0.00000 -0.00627 -0.00639 0.47236 D35 -0.53915 0.00004 0.00000 -0.00655 -0.00657 -0.54572 D36 1.48546 -0.00003 0.00000 -0.00733 -0.00732 1.47814 D37 -2.69046 0.00005 0.00000 -0.00689 -0.00701 -2.69747 D38 1.83494 0.00031 0.00000 -0.04362 -0.04384 1.79110 D39 -0.69424 0.00016 0.00000 0.01314 0.01320 -0.68104 D40 -2.84703 0.00036 0.00000 0.01731 0.01775 -2.82929 D41 1.40534 0.00020 0.00000 0.01629 0.01621 1.42155 D42 -2.85599 0.00010 0.00000 0.01274 0.01269 -2.84330 D43 1.27439 0.00030 0.00000 0.01691 0.01724 1.29163 D44 -0.75642 0.00014 0.00000 0.01589 0.01571 -0.74071 D45 1.40153 0.00005 0.00000 0.01357 0.01349 1.41502 D46 -0.75127 0.00025 0.00000 0.01774 0.01804 -0.73323 D47 -2.78208 0.00009 0.00000 0.01672 0.01651 -2.76558 D48 -0.92781 -0.00005 0.00000 0.11482 0.11345 -0.81436 D49 1.23954 -0.00039 0.00000 0.11448 0.11300 1.35254 D50 -2.97496 -0.00022 0.00000 0.11532 0.11387 -2.86110 D51 0.26607 0.00009 0.00000 -0.19892 -0.19961 0.06646 D52 2.85800 0.00043 0.00000 0.07950 0.08025 2.93824 D53 0.71323 0.00055 0.00000 0.07729 0.07742 0.79065 D54 -1.28157 0.00020 0.00000 0.07704 0.07772 -1.20385 D55 2.08854 -0.00005 0.00000 -0.00532 -0.00501 2.08354 D56 -1.95654 -0.00037 0.00000 -0.00329 -0.00211 -1.95865 D57 0.04962 0.00006 0.00000 -0.00535 -0.00521 0.04441 D58 -2.07520 -0.00017 0.00000 0.00430 0.00430 -2.07091 D59 1.97606 0.00010 0.00000 0.00640 0.00643 1.98249 D60 -0.04447 -0.00006 0.00000 0.00390 0.00352 -0.04094 D61 1.83839 -0.00003 0.00000 0.04854 0.04939 1.88779 D62 2.04637 -0.00010 0.00000 0.06645 0.06654 2.11291 D63 0.03610 -0.00020 0.00000 -0.00366 -0.00387 0.03223 D64 -3.12588 0.00007 0.00000 -0.00017 -0.00056 -3.12644 D65 -1.30992 -0.00005 0.00000 0.04615 0.04699 -1.26294 D66 -1.10195 -0.00012 0.00000 0.06405 0.06414 -1.03781 D67 -3.11222 -0.00021 0.00000 -0.00606 -0.00627 -3.11849 D68 0.00899 0.00005 0.00000 -0.00256 -0.00297 0.00602 D69 0.02309 0.00001 0.00000 -0.00096 -0.00047 0.02262 D70 -3.12351 0.00000 0.00000 -0.00274 -0.00226 -3.12577 D71 1.67017 0.00003 0.00000 -0.01318 -0.01282 1.65735 D72 1.93690 0.00011 0.00000 -0.02856 -0.02860 1.90830 D73 -0.03722 -0.00007 0.00000 0.00498 0.00512 -0.03210 D74 3.08915 0.00013 0.00000 0.00757 0.00757 3.09671 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.185128 0.001800 NO RMS Displacement 0.041260 0.001200 NO Predicted change in Energy= 2.952387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308774 -0.070649 0.229858 2 6 0 -1.263513 -0.982050 0.869404 3 6 0 -2.134852 -0.520915 1.780789 4 6 0 -0.457442 1.259796 0.343571 5 1 0 0.506369 -0.521434 -0.329724 6 1 0 -1.232521 -2.024499 0.565464 7 1 0 -2.884049 -1.149318 2.255702 8 1 0 0.219857 1.967103 -0.126058 9 6 0 -1.606834 1.855491 1.106176 10 1 0 -1.325918 2.831008 1.544902 11 1 0 -2.430679 2.066721 0.385363 12 6 0 -2.124155 0.916003 2.210464 13 1 0 -3.142956 1.241260 2.516130 14 1 0 -1.480739 1.001967 3.112536 15 6 0 -5.349648 0.702320 1.109198 16 6 0 -4.490542 0.432932 -0.998595 17 6 0 -4.486192 -0.778299 -0.412607 18 1 0 -6.427760 0.779535 1.291200 19 1 0 -4.201257 0.839967 -1.942732 20 1 0 -4.168679 -1.766153 -0.675023 21 1 0 -4.671234 1.100884 1.891105 22 8 0 -5.026391 -0.700716 0.881599 23 8 0 -5.027129 1.400819 -0.130441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466697 0.000000 3 C 2.437763 1.342571 0.000000 4 C 1.343546 2.439698 2.837293 0.000000 5 H 1.086645 2.186906 3.380874 2.134254 0.000000 6 H 2.187115 1.086297 2.133537 3.381801 2.466638 7 H 3.449582 2.139144 1.087074 3.917716 4.309710 8 H 2.135078 3.448019 3.920580 1.086079 2.513242 9 C 2.482521 2.868025 2.526106 1.502505 3.489586 10 H 3.344179 3.872932 3.456212 2.160128 4.255628 11 H 3.015793 3.300239 2.954757 2.132261 3.979465 12 C 2.862148 2.478256 1.499823 2.526147 3.929178 13 H 3.870495 3.344715 2.159227 3.454322 4.952126 14 H 3.291481 3.002525 2.126167 2.963238 4.256584 15 C 5.175049 4.426184 3.504605 4.983036 6.153130 16 C 4.387468 3.988147 3.766175 4.330244 5.131016 17 C 4.285364 3.474295 3.225838 4.577823 4.999851 18 H 6.268274 5.472709 4.512198 6.064104 7.238927 19 H 4.549812 4.456254 4.470642 4.406766 5.159162 20 H 4.311892 3.382316 3.423168 4.895629 4.850220 21 H 4.812826 4.122506 3.012581 4.491788 5.862728 22 O 4.803922 3.773400 3.033458 5.000838 5.666646 23 O 4.955594 4.565366 3.963727 4.596370 5.861261 6 7 8 9 10 6 H 0.000000 7 H 2.519999 0.000000 8 H 4.303544 5.001909 0.000000 9 C 3.935328 3.461440 2.206277 0.000000 10 H 4.954187 4.333129 2.434720 1.105906 0.000000 11 H 4.266861 3.747882 2.701261 1.114859 1.774588 12 C 3.485340 2.201145 3.472541 1.539386 2.178852 13 H 4.256765 2.418619 4.337801 2.173688 2.602347 14 H 3.963419 2.707670 3.783121 2.184006 2.413884 15 C 4.968091 3.289714 5.843365 3.916436 4.572915 16 C 4.370349 3.959139 5.030194 3.843112 4.715399 17 C 3.618841 3.134387 5.455844 4.187392 5.181338 18 H 5.948094 4.148328 6.899982 4.942999 5.504697 19 H 4.828003 4.828989 4.910905 4.130152 4.939171 20 H 3.197902 3.258819 5.787729 4.780379 5.843222 21 H 4.832194 2.896614 5.361161 3.252091 3.782106 22 O 4.030607 2.584382 5.971243 4.275278 5.158153 23 O 5.159084 4.097520 5.277457 3.665292 4.307108 11 12 13 14 15 11 H 0.000000 12 C 2.179244 0.000000 13 H 2.393511 1.112285 0.000000 14 H 3.077915 1.111354 1.782112 0.000000 15 C 3.302410 3.415004 2.671967 4.367106 0.000000 16 C 2.971135 4.016367 3.850023 5.126804 2.292036 17 C 3.599448 3.915402 3.802683 4.962734 2.292091 18 H 4.295818 4.402805 3.536041 5.276340 1.096090 19 H 3.171734 4.644262 4.600271 5.743100 3.263744 20 H 4.340044 4.438477 4.503343 5.406766 3.266725 21 H 2.867087 2.573672 1.657105 3.417739 1.109269 22 O 3.826576 3.578077 3.160742 4.521931 1.457672 23 O 2.729658 3.760604 3.252677 4.822123 1.458980 16 17 18 19 20 16 C 0.000000 17 C 1.345542 0.000000 18 H 3.019290 3.016537 0.000000 19 H 1.068062 2.245274 3.926740 0.000000 20 H 2.245946 1.070296 3.930650 2.898278 0.000000 21 H 2.971393 2.978700 1.883755 3.871338 3.880396 22 O 2.259961 1.404565 2.079124 3.321355 2.072172 23 O 1.406564 2.262916 2.090173 2.069062 3.326142 21 22 23 21 H 0.000000 22 O 2.095472 0.000000 23 O 2.074432 2.332526 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.550767 0.734723 -0.701781 2 6 0 -1.656559 1.412146 0.243043 3 6 0 -0.965953 0.703264 1.150263 4 6 0 -2.498454 -0.599502 -0.850856 5 1 0 -3.241399 1.358371 -1.262929 6 1 0 -1.579750 2.492839 0.164029 7 1 0 -0.265049 1.155526 1.847344 8 1 0 -3.133823 -1.136182 -1.549317 9 6 0 -1.518209 -1.434632 -0.076776 10 1 0 -1.919751 -2.449289 0.102845 11 1 0 -0.605603 -1.569912 -0.702682 12 6 0 -1.126173 -0.783782 1.262034 13 1 0 -0.187907 -1.252306 1.632602 14 1 0 -1.906220 -0.990650 2.026129 15 6 0 2.238452 -0.641009 0.695317 16 6 0 1.735390 0.118267 -1.407979 17 6 0 1.709447 1.183837 -0.586779 18 1 0 3.268757 -0.848052 1.006794 19 1 0 1.573892 -0.065073 -2.447720 20 1 0 1.494104 2.228321 -0.677413 21 1 0 1.424639 -1.125883 1.272450 22 8 0 2.035908 0.802219 0.724935 23 8 0 2.073477 -1.046918 -0.696317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8345489 0.7451537 0.7151907 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.5584328219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.014731 0.003635 0.004912 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576195476263E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9984 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 -0.000275561 0.000367499 0.000176981 2 6 0.000567738 0.000197875 -0.000167895 3 6 0.000441505 -0.001270304 -0.000588249 4 6 0.000087018 -0.000819495 -0.000061230 5 1 -0.000066162 0.000014306 -0.000016502 6 1 0.000045285 0.000055276 0.000003007 7 1 0.000377173 -0.001094768 0.000221363 8 1 -0.000030542 -0.000077403 -0.000023947 9 6 0.000343879 0.000036629 -0.000397682 10 1 0.000184020 -0.000088075 -0.000021959 11 1 0.000091420 0.000097373 0.000050089 12 6 -0.000030845 0.002397457 0.000551062 13 1 -0.000031657 -0.000419626 0.000412109 14 1 -0.000314775 0.000471810 0.000218012 15 6 0.001324509 0.001176777 -0.001046294 16 6 -0.000882855 0.000126714 0.000734354 17 6 0.000088251 0.000817588 -0.000328591 18 1 0.000195550 0.000470176 -0.000080177 19 1 0.000117198 0.000083218 0.000241809 20 1 -0.000799889 0.000920327 0.000577977 21 1 -0.001558375 -0.001749472 0.000065834 22 8 0.000077282 -0.000493564 0.000432290 23 8 0.000049833 -0.001220321 -0.000952361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397457 RMS 0.000646425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872430 RMS 0.000346940 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00082 0.00230 0.00374 0.00543 Eigenvalues --- 0.00695 0.00824 0.00891 0.01032 0.01438 Eigenvalues --- 0.01556 0.01636 0.01818 0.01914 0.02127 Eigenvalues --- 0.02390 0.02520 0.02693 0.03243 0.03340 Eigenvalues --- 0.03408 0.03505 0.03873 0.04722 0.05482 Eigenvalues --- 0.05634 0.05782 0.06337 0.07057 0.07701 Eigenvalues --- 0.08150 0.08708 0.09912 0.10438 0.10704 Eigenvalues --- 0.10983 0.12671 0.14316 0.14939 0.20461 Eigenvalues --- 0.22571 0.23005 0.23355 0.23954 0.24447 Eigenvalues --- 0.24769 0.25027 0.25266 0.25691 0.26475 Eigenvalues --- 0.27253 0.27386 0.28050 0.31239 0.31740 Eigenvalues --- 0.33175 0.34860 0.38236 0.39650 0.42027 Eigenvalues --- 0.64318 0.64999 0.71321 Eigenvectors required to have negative eigenvalues: D51 R12 D49 D48 D50 1 0.45959 -0.41206 -0.25283 -0.25231 -0.25080 R11 R8 D53 D52 D54 1 -0.24136 -0.19053 -0.18312 -0.18171 -0.18094 RFO step: Lambda0=4.187432449D-04 Lambda=-6.75363885D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03941588 RMS(Int)= 0.00168152 Iteration 2 RMS(Cart)= 0.00172745 RMS(Int)= 0.00058450 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00058448 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77166 -0.00043 0.00000 -0.00044 -0.00032 2.77133 R2 2.53893 -0.00064 0.00000 -0.00042 -0.00040 2.53854 R3 2.05346 -0.00005 0.00000 0.00008 0.00008 2.05354 R4 2.53709 0.00017 0.00000 -0.00010 -0.00002 2.53707 R5 2.05280 -0.00005 0.00000 0.00015 0.00015 2.05296 R6 2.05427 0.00041 0.00000 0.00007 0.00023 2.05450 R7 2.83426 0.00187 0.00000 0.00145 0.00153 2.83578 R8 6.09595 0.00056 0.00000 0.10401 0.10431 6.20026 R9 2.05239 -0.00006 0.00000 0.00013 0.00013 2.05252 R10 2.83932 0.00016 0.00000 -0.00033 -0.00043 2.83890 R11 5.92313 0.00037 0.00000 0.14144 0.14077 6.06390 R12 6.15828 -0.00034 0.00000 0.21449 0.21409 6.37237 R13 2.08986 -0.00004 0.00000 0.00030 0.00030 2.09016 R14 2.10678 -0.00008 0.00000 -0.00057 -0.00057 2.10621 R15 2.90902 0.00048 0.00000 0.00039 0.00031 2.90933 R16 2.10191 0.00037 0.00000 0.00113 0.00105 2.10296 R17 2.10015 0.00003 0.00000 -0.00004 -0.00004 2.10011 R18 3.13147 0.00064 0.00000 0.06991 0.07021 3.20169 R19 2.07131 -0.00017 0.00000 0.00052 0.00052 2.07183 R20 2.09621 -0.00090 0.00000 -0.00261 -0.00209 2.09413 R21 2.75460 -0.00005 0.00000 -0.00154 -0.00209 2.75251 R22 2.75707 -0.00040 0.00000 0.00027 0.00070 2.75777 R23 2.54271 -0.00062 0.00000 -0.00015 -0.00021 2.54250 R24 2.01834 -0.00015 0.00000 -0.00004 -0.00004 2.01830 R25 2.65802 -0.00160 0.00000 -0.00003 0.00056 2.65858 R26 2.02257 -0.00093 0.00000 -0.00018 0.00011 2.02268 R27 2.65424 -0.00027 0.00000 -0.00236 -0.00217 2.65207 A1 2.10180 0.00021 0.00000 0.00054 0.00068 2.10248 A2 2.04325 -0.00011 0.00000 -0.00024 -0.00030 2.04294 A3 2.13813 -0.00010 0.00000 -0.00030 -0.00037 2.13776 A4 2.10022 0.00013 0.00000 0.00097 0.00107 2.10130 A5 2.04400 -0.00011 0.00000 -0.00011 -0.00016 2.04384 A6 2.13893 -0.00002 0.00000 -0.00085 -0.00090 2.13803 A7 2.14755 -0.00020 0.00000 -0.00211 -0.00153 2.14602 A8 2.11637 -0.00011 0.00000 0.00123 0.00078 2.11715 A9 1.55489 0.00044 0.00000 -0.02587 -0.02495 1.52994 A10 2.01926 0.00031 0.00000 0.00088 0.00074 2.02000 A11 1.85088 -0.00036 0.00000 0.00822 0.00793 1.85880 A12 2.14040 -0.00019 0.00000 -0.00047 -0.00043 2.13997 A13 2.11789 0.00027 0.00000 0.00123 0.00116 2.11905 A14 2.02454 -0.00008 0.00000 -0.00075 -0.00072 2.02382 A15 1.55900 0.00013 0.00000 -0.02994 -0.02924 1.52976 A16 1.93559 0.00005 0.00000 -0.00136 -0.00130 1.93430 A17 1.88836 -0.00022 0.00000 0.00000 0.00002 1.88839 A18 1.95974 0.00009 0.00000 0.00299 0.00285 1.96259 A19 1.85154 0.00002 0.00000 -0.00022 -0.00024 1.85130 A20 1.91678 -0.00009 0.00000 -0.00077 -0.00066 1.91612 A21 1.90827 0.00014 0.00000 -0.00081 -0.00084 1.90743 A22 1.96231 -0.00058 0.00000 0.00237 0.00281 1.96512 A23 1.93088 -0.00017 0.00000 0.00231 0.00274 1.93362 A24 1.88680 0.00033 0.00000 -0.00118 -0.00164 1.88516 A25 1.90338 0.00060 0.00000 -0.00488 -0.00622 1.89716 A26 1.91825 -0.00003 0.00000 0.00114 0.00127 1.91952 A27 1.85940 -0.00014 0.00000 0.00018 0.00105 1.86044 A28 2.36931 -0.00025 0.00000 -0.02271 -0.02605 2.34326 A29 2.04789 -0.00033 0.00000 -0.00039 0.00002 2.04791 A30 1.88794 0.00009 0.00000 -0.00095 -0.00101 1.88693 A31 1.90159 -0.00029 0.00000 0.00007 0.00042 1.90201 A32 1.89681 -0.00011 0.00000 0.00116 0.00127 1.89808 A33 1.86680 0.00046 0.00000 -0.00092 -0.00144 1.86535 A34 1.85368 0.00023 0.00000 0.00124 0.00085 1.85453 A35 2.38496 0.00000 0.00000 0.00038 0.00055 2.38551 A36 1.93036 0.00024 0.00000 -0.00087 -0.00121 1.92915 A37 1.96783 -0.00023 0.00000 0.00049 0.00066 1.96849 A38 1.79944 0.00032 0.00000 0.00272 0.00284 1.80227 A39 1.59491 -0.00008 0.00000 0.02420 0.02452 1.61943 A40 1.21260 0.00001 0.00000 -0.03664 -0.03766 1.17493 A41 2.07026 0.00045 0.00000 -0.01577 -0.01601 2.05424 A42 0.95049 0.00004 0.00000 -0.04431 -0.04495 0.90554 A43 2.38187 -0.00013 0.00000 -0.00107 -0.00109 2.38078 A44 1.92871 0.00029 0.00000 0.00169 0.00165 1.93036 A45 1.97251 -0.00016 0.00000 -0.00060 -0.00054 1.97196 A46 2.60674 0.00038 0.00000 0.02229 0.01983 2.62657 A47 1.85701 -0.00073 0.00000 -0.00064 -0.00018 1.85683 A48 1.85387 -0.00004 0.00000 -0.00072 -0.00051 1.85336 D1 -0.22705 -0.00007 0.00000 0.00445 0.00457 -0.22248 D2 2.90594 -0.00002 0.00000 0.00605 0.00625 2.91219 D3 2.91605 0.00000 0.00000 0.00339 0.00337 2.91942 D4 -0.23416 0.00005 0.00000 0.00499 0.00506 -0.22910 D5 -3.12666 0.00012 0.00000 -0.00144 -0.00158 -3.12823 D6 -0.01520 0.00000 0.00000 -0.00111 -0.00121 -0.01641 D7 0.01335 0.00004 0.00000 -0.00032 -0.00031 0.01304 D8 3.12481 -0.00008 0.00000 0.00001 0.00005 3.12486 D9 3.10257 0.00016 0.00000 0.00505 0.00522 3.10779 D10 -0.04263 0.00008 0.00000 0.00304 0.00311 -0.03952 D11 1.84732 -0.00008 0.00000 -0.00340 -0.00310 1.84422 D12 -0.02993 0.00010 0.00000 0.00336 0.00343 -0.02650 D13 3.10806 0.00002 0.00000 0.00135 0.00133 3.10938 D14 -1.28518 -0.00014 0.00000 -0.00509 -0.00488 -1.29006 D15 -1.05525 -0.00074 0.00000 0.00874 0.00806 -1.04719 D16 2.08977 -0.00066 0.00000 0.01064 0.01005 2.09982 D17 0.49989 -0.00022 0.00000 -0.01269 -0.01284 0.48705 D18 2.63264 0.00003 0.00000 -0.01564 -0.01690 2.61574 D19 -1.62074 -0.00003 0.00000 -0.01483 -0.01509 -1.63584 D20 -2.64506 -0.00029 0.00000 -0.01456 -0.01480 -2.65986 D21 -0.51231 -0.00004 0.00000 -0.01751 -0.01887 -0.53118 D22 1.51749 -0.00011 0.00000 -0.01670 -0.01706 1.50044 D23 -1.22678 -0.00049 0.00000 0.01328 0.01238 -1.21441 D24 0.90597 -0.00024 0.00000 0.01034 0.00831 0.91428 D25 2.93577 -0.00030 0.00000 0.01114 0.01012 2.94589 D26 -1.59057 0.00015 0.00000 -0.05984 -0.06054 -1.65111 D27 0.82863 0.00008 0.00000 -0.05099 -0.05104 0.77760 D28 2.82033 -0.00006 0.00000 -0.05613 -0.05673 2.76360 D29 0.54526 0.00012 0.00000 -0.06575 -0.06669 0.47857 D30 2.96446 0.00005 0.00000 -0.05690 -0.05719 2.90728 D31 -1.32702 -0.00009 0.00000 -0.06203 -0.06288 -1.38990 D32 2.62411 0.00018 0.00000 -0.00821 -0.00827 2.61583 D33 -1.63522 0.00010 0.00000 -0.00923 -0.00927 -1.64448 D34 0.47236 0.00019 0.00000 -0.00837 -0.00851 0.46384 D35 -0.54572 0.00006 0.00000 -0.00790 -0.00793 -0.55365 D36 1.47814 -0.00002 0.00000 -0.00892 -0.00892 1.46922 D37 -2.69747 0.00007 0.00000 -0.00806 -0.00817 -2.70564 D38 1.79110 0.00036 0.00000 -0.04185 -0.04207 1.74903 D39 -0.68104 0.00019 0.00000 0.01469 0.01479 -0.66625 D40 -2.82929 0.00036 0.00000 0.01362 0.01385 -2.81544 D41 1.42155 0.00020 0.00000 0.01557 0.01545 1.43700 D42 -2.84330 0.00012 0.00000 0.01490 0.01493 -2.82837 D43 1.29163 0.00030 0.00000 0.01383 0.01399 1.30563 D44 -0.74071 0.00013 0.00000 0.01577 0.01559 -0.72512 D45 1.41502 0.00007 0.00000 0.01607 0.01608 1.43110 D46 -0.73323 0.00024 0.00000 0.01500 0.01514 -0.71809 D47 -2.76558 0.00008 0.00000 0.01694 0.01674 -2.74884 D48 -0.81436 -0.00013 0.00000 0.10755 0.10619 -0.70817 D49 1.35254 -0.00055 0.00000 0.10874 0.10728 1.45982 D50 -2.86110 -0.00035 0.00000 0.10763 0.10609 -2.75500 D51 0.06646 0.00002 0.00000 -0.21025 -0.21052 -0.14405 D52 2.93824 0.00043 0.00000 0.09041 0.09079 3.02904 D53 0.79065 0.00065 0.00000 0.09101 0.09107 0.88173 D54 -1.20385 0.00020 0.00000 0.08948 0.09020 -1.11365 D55 2.08354 -0.00004 0.00000 -0.01355 -0.01334 2.07020 D56 -1.95865 -0.00047 0.00000 -0.01391 -0.01314 -1.97179 D57 0.04441 0.00013 0.00000 -0.01380 -0.01377 0.03064 D58 -2.07091 -0.00019 0.00000 0.01261 0.01253 -2.05838 D59 1.98249 0.00010 0.00000 0.01367 0.01319 1.99568 D60 -0.04094 -0.00011 0.00000 0.01218 0.01201 -0.02893 D61 1.88779 -0.00005 0.00000 0.03635 0.03704 1.92482 D62 2.11291 -0.00012 0.00000 0.04988 0.04999 2.16290 D63 0.03223 -0.00022 0.00000 -0.00381 -0.00397 0.02826 D64 -3.12644 0.00010 0.00000 -0.00197 -0.00235 -3.12879 D65 -1.26294 -0.00007 0.00000 0.03551 0.03630 -1.22664 D66 -1.03781 -0.00014 0.00000 0.04904 0.04925 -0.98856 D67 -3.11849 -0.00024 0.00000 -0.00465 -0.00471 -3.12320 D68 0.00602 0.00008 0.00000 -0.00281 -0.00309 0.00294 D69 0.02262 0.00002 0.00000 -0.00614 -0.00585 0.01676 D70 -3.12577 0.00000 0.00000 -0.00676 -0.00640 -3.13217 D71 1.65735 0.00013 0.00000 0.00085 0.00078 1.65813 D72 1.90830 0.00025 0.00000 -0.01550 -0.01597 1.89233 D73 -0.03210 -0.00013 0.00000 0.01054 0.01068 -0.02142 D74 3.09671 0.00011 0.00000 0.01191 0.01188 3.10860 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.170612 0.001800 NO RMS Displacement 0.040439 0.001200 NO Predicted change in Energy= 1.709072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314344 -0.088681 0.240942 2 6 0 -1.278108 -0.977945 0.897499 3 6 0 -2.137830 -0.494112 1.808131 4 6 0 -0.439462 1.244963 0.342374 5 1 0 0.488948 -0.558514 -0.320186 6 1 0 -1.262673 -2.024854 0.607741 7 1 0 -2.889209 -1.108941 2.297425 8 1 0 0.246675 1.935582 -0.139269 9 6 0 -1.571959 1.869234 1.106951 10 1 0 -1.266254 2.840118 1.539742 11 1 0 -2.393303 2.096538 0.388646 12 6 0 -2.108615 0.949035 2.218462 13 1 0 -3.124427 1.297269 2.510477 14 1 0 -1.470706 1.035879 3.124326 15 6 0 -5.358089 0.647206 1.112388 16 6 0 -4.529677 0.456067 -1.016242 17 6 0 -4.489502 -0.769778 -0.463178 18 1 0 -6.436136 0.689252 1.307484 19 1 0 -4.268383 0.894095 -1.954628 20 1 0 -4.160716 -1.744018 -0.760527 21 1 0 -4.683138 1.043728 1.896760 22 8 0 -5.000247 -0.738907 0.843636 23 8 0 -5.067885 1.388559 -0.110674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466526 0.000000 3 C 2.438351 1.342559 0.000000 4 C 1.343336 2.439838 2.838535 0.000000 5 H 1.086686 2.186588 3.381397 2.133885 0.000000 6 H 2.186923 1.086378 2.133075 3.382277 2.465639 7 H 3.449635 2.138363 1.087195 3.919738 4.308921 8 H 2.134700 3.447969 3.921944 1.086148 2.512358 9 C 2.482942 2.869955 2.529282 1.502279 3.489702 10 H 3.342286 3.871720 3.456698 2.159118 4.253324 11 H 3.019780 3.309839 2.965075 2.131857 3.982351 12 C 2.864760 2.479503 1.500633 2.528508 3.932528 13 H 3.868878 3.344725 2.162339 3.451441 4.951068 14 H 3.303893 3.008543 2.125628 2.974296 4.271650 15 C 5.171104 4.396992 3.486651 5.014292 6.139534 16 C 4.432414 4.036273 3.821106 4.381558 5.167250 17 C 4.288545 3.493970 3.281035 4.594662 4.984982 18 H 6.262510 5.436256 4.486249 6.099209 7.222397 19 H 4.628262 4.536619 4.541446 4.478835 5.235807 20 H 4.305538 3.412529 3.500334 4.898789 4.818579 21 H 4.807332 4.084105 2.975130 4.523870 5.850855 22 O 4.769038 3.730195 3.030446 4.998776 5.614115 23 O 4.990193 4.580302 3.976366 4.652760 5.891807 6 7 8 9 10 6 H 0.000000 7 H 2.517846 0.000000 8 H 4.303627 5.004035 0.000000 9 C 3.938120 3.467261 2.205651 0.000000 10 H 4.953442 4.336258 2.434383 1.106065 0.000000 11 H 4.279275 3.763570 2.697051 1.114556 1.774309 12 C 3.486267 2.202460 3.475566 1.539553 2.178629 13 H 4.257116 2.427049 4.335082 2.169605 2.602982 14 H 3.967942 2.701142 3.796039 2.185070 2.409976 15 C 4.915995 3.253266 5.885571 3.978463 4.662039 16 C 4.411984 4.015069 5.076572 3.905520 4.781912 17 C 3.624156 3.208878 5.463997 4.235770 5.237591 18 H 5.883938 4.098070 6.950281 5.009271 5.604271 19 H 4.911241 4.898391 4.976543 4.194624 5.001041 20 H 3.217092 3.372110 5.774990 4.821279 5.889266 21 H 4.772562 2.830671 5.407761 3.314317 3.876800 22 O 3.959642 2.589770 5.970694 4.315657 5.218878 23 O 5.162087 4.096716 5.342715 3.732983 4.391276 11 12 13 14 15 11 H 0.000000 12 C 2.178540 0.000000 13 H 2.382340 1.112841 0.000000 14 H 3.075732 1.111332 1.783236 0.000000 15 C 3.378509 3.445807 2.714126 4.394395 0.000000 16 C 3.037919 4.070365 3.888457 5.180520 2.292131 17 C 3.651769 3.976699 3.870237 5.024311 2.290129 18 H 4.378267 4.429990 3.575513 5.298732 1.096365 19 H 3.233068 4.699181 4.626916 5.800248 3.264200 20 H 4.381121 4.509771 4.585062 5.482341 3.264883 21 H 2.937033 2.596273 1.694259 3.438997 1.108164 22 O 3.878521 3.619508 3.231575 4.561696 1.456568 23 O 2.811396 3.791483 3.264322 4.850702 1.459350 16 17 18 19 20 16 C 0.000000 17 C 1.345433 0.000000 18 H 3.014741 3.008886 0.000000 19 H 1.068041 2.245393 3.922052 0.000000 20 H 2.245417 1.070355 3.921098 2.897776 0.000000 21 H 2.975647 2.982549 1.883056 3.876545 3.886595 22 O 2.260209 1.403416 2.077636 3.321536 2.070845 23 O 1.406862 2.262123 2.091008 2.069750 3.325402 21 22 23 21 H 0.000000 22 O 2.094616 0.000000 23 O 2.072855 2.332680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.534135 0.788796 -0.690012 2 6 0 -1.637114 1.407847 0.291226 3 6 0 -0.974452 0.649534 1.179092 4 6 0 -2.515038 -0.539864 -0.887113 5 1 0 -3.200374 1.450446 -1.237032 6 1 0 -1.535675 2.488912 0.256201 7 1 0 -0.276476 1.061057 1.903987 8 1 0 -3.155049 -1.033230 -1.612850 9 6 0 -1.568858 -1.429843 -0.132447 10 1 0 -2.005105 -2.436119 0.010649 11 1 0 -0.656025 -1.574997 -0.755265 12 6 0 -1.165777 -0.837966 1.230428 13 1 0 -0.237700 -1.343773 1.578634 14 1 0 -1.949877 -1.057681 1.986716 15 6 0 2.235163 -0.631387 0.716115 16 6 0 1.786948 0.109376 -1.406204 17 6 0 1.735428 1.180007 -0.593010 18 1 0 3.260607 -0.825120 1.052192 19 1 0 1.657468 -0.081204 -2.449097 20 1 0 1.525085 2.224181 -0.698445 21 1 0 1.414614 -1.120797 1.277547 22 8 0 2.018375 0.808885 0.730540 23 8 0 2.104814 -1.050219 -0.675751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8258672 0.7362378 0.7080396 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.8056476400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.010974 0.003984 0.003569 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.575872577701E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9984 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 -0.000264934 0.000238848 0.000190995 2 6 0.000519037 0.000202465 -0.000053056 3 6 0.000333180 -0.000610149 -0.000536551 4 6 0.000095980 -0.000696394 -0.000020724 5 1 -0.000066288 0.000003988 -0.000036770 6 1 0.000038772 0.000043240 -0.000006049 7 1 0.000339825 -0.000946973 0.000101735 8 1 -0.000024290 -0.000067710 -0.000037346 9 6 0.000455251 -0.000059459 -0.000420671 10 1 0.000148601 -0.000083034 -0.000003355 11 1 0.000143563 0.000072048 -0.000006421 12 6 -0.000592161 0.002255478 0.000350521 13 1 0.000225647 -0.001153463 0.000511087 14 1 -0.000327124 0.000568192 0.000130891 15 6 0.001344695 0.002038931 -0.000739038 16 6 -0.001068702 0.000393950 0.000946618 17 6 0.000576999 0.000271225 -0.000921228 18 1 0.000210470 0.000631689 -0.000060164 19 1 0.000116457 0.000082263 0.000309566 20 1 -0.000619079 0.000853541 0.000644086 21 1 -0.001338490 -0.001690713 0.000187414 22 8 -0.000159984 -0.000961857 0.000615228 23 8 -0.000087423 -0.001386108 -0.001146768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255478 RMS 0.000682942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569870 RMS 0.000328994 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00020 0.00084 0.00239 0.00374 0.00539 Eigenvalues --- 0.00692 0.00820 0.00891 0.01023 0.01436 Eigenvalues --- 0.01553 0.01630 0.01807 0.01905 0.02127 Eigenvalues --- 0.02387 0.02515 0.02680 0.03223 0.03334 Eigenvalues --- 0.03407 0.03470 0.03872 0.04727 0.05471 Eigenvalues --- 0.05612 0.05780 0.06314 0.07036 0.07701 Eigenvalues --- 0.08145 0.08709 0.09895 0.10437 0.10704 Eigenvalues --- 0.10983 0.12520 0.14314 0.14935 0.20352 Eigenvalues --- 0.22527 0.22934 0.23310 0.23924 0.24437 Eigenvalues --- 0.24768 0.24994 0.25255 0.25659 0.26474 Eigenvalues --- 0.27238 0.27386 0.28050 0.31174 0.31734 Eigenvalues --- 0.33171 0.34837 0.38189 0.39619 0.42028 Eigenvalues --- 0.64315 0.64977 0.71319 Eigenvectors required to have negative eigenvalues: R12 R11 D51 R8 D52 1 -0.52297 -0.35767 0.35523 -0.23526 -0.18918 D53 D54 D50 D49 D48 1 -0.18129 -0.18000 -0.15343 -0.14720 -0.14551 RFO step: Lambda0=2.184223883D-04 Lambda=-7.09702403D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03710620 RMS(Int)= 0.00218018 Iteration 2 RMS(Cart)= 0.00172424 RMS(Int)= 0.00033716 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00033715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77133 -0.00049 0.00000 -0.00022 -0.00008 2.77125 R2 2.53854 -0.00060 0.00000 -0.00046 -0.00036 2.53818 R3 2.05354 -0.00003 0.00000 -0.00015 -0.00015 2.05339 R4 2.53707 0.00010 0.00000 0.00065 0.00067 2.53774 R5 2.05296 -0.00004 0.00000 -0.00021 -0.00021 2.05275 R6 2.05450 0.00031 0.00000 -0.00061 -0.00047 2.05404 R7 2.83578 0.00128 0.00000 0.00332 0.00307 2.83885 R8 6.20026 0.00050 0.00000 -0.09728 -0.09723 6.10303 R9 2.05252 -0.00004 0.00000 -0.00028 -0.00028 2.05224 R10 2.83890 0.00013 0.00000 0.00040 0.00037 2.83926 R11 6.06390 0.00023 0.00000 -0.14029 -0.14038 5.92352 R12 6.37237 -0.00039 0.00000 -0.22477 -0.22507 6.14730 R13 2.09016 -0.00003 0.00000 -0.00043 -0.00043 2.08973 R14 2.10621 -0.00009 0.00000 0.00037 0.00037 2.10658 R15 2.90933 0.00057 0.00000 0.00032 0.00023 2.90956 R16 2.10296 -0.00016 0.00000 0.00162 0.00144 2.10440 R17 2.10011 -0.00004 0.00000 0.00057 0.00057 2.10068 R18 3.20169 0.00045 0.00000 0.04492 0.04501 3.24670 R19 2.07183 -0.00019 0.00000 -0.00017 -0.00017 2.07166 R20 2.09413 -0.00087 0.00000 -0.00187 -0.00162 2.09251 R21 2.75251 0.00056 0.00000 -0.00333 -0.00332 2.74920 R22 2.75777 -0.00039 0.00000 0.00079 0.00086 2.75864 R23 2.54250 -0.00042 0.00000 -0.00033 -0.00033 2.54217 R24 2.01830 -0.00021 0.00000 0.00003 0.00003 2.01834 R25 2.65858 -0.00157 0.00000 0.00088 0.00100 2.65958 R26 2.02268 -0.00084 0.00000 -0.00054 -0.00031 2.02237 R27 2.65207 0.00025 0.00000 -0.00329 -0.00301 2.64906 A1 2.10248 0.00013 0.00000 -0.00087 -0.00081 2.10167 A2 2.04294 -0.00008 0.00000 0.00037 0.00034 2.04328 A3 2.13776 -0.00005 0.00000 0.00050 0.00047 2.13823 A4 2.10130 0.00021 0.00000 0.00024 0.00017 2.10146 A5 2.04384 -0.00014 0.00000 -0.00054 -0.00050 2.04334 A6 2.13803 -0.00006 0.00000 0.00027 0.00031 2.13833 A7 2.14602 -0.00024 0.00000 -0.00118 -0.00072 2.14530 A8 2.11715 -0.00004 0.00000 -0.00360 -0.00382 2.11334 A9 1.52994 0.00045 0.00000 0.02077 0.02125 1.55119 A10 2.02000 0.00028 0.00000 0.00479 0.00454 2.02454 A11 1.85880 -0.00031 0.00000 0.00055 0.00026 1.85906 A12 2.13997 -0.00014 0.00000 0.00049 0.00054 2.14051 A13 2.11905 0.00017 0.00000 -0.00132 -0.00142 2.11762 A14 2.02382 -0.00003 0.00000 0.00088 0.00093 2.02475 A15 1.52976 0.00017 0.00000 0.03111 0.03147 1.56123 A16 1.93430 0.00004 0.00000 0.00026 0.00041 1.93471 A17 1.88839 -0.00026 0.00000 0.00146 0.00143 1.88981 A18 1.96259 0.00014 0.00000 -0.00315 -0.00336 1.95923 A19 1.85130 0.00003 0.00000 0.00076 0.00073 1.85203 A20 1.91612 -0.00011 0.00000 0.00129 0.00134 1.91746 A21 1.90743 0.00016 0.00000 -0.00040 -0.00033 1.90710 A22 1.96512 -0.00058 0.00000 -0.00542 -0.00520 1.95992 A23 1.93362 -0.00017 0.00000 0.01237 0.01194 1.94556 A24 1.88516 0.00035 0.00000 -0.00206 -0.00213 1.88303 A25 1.89716 0.00069 0.00000 -0.00190 -0.00204 1.89512 A26 1.91952 -0.00008 0.00000 0.00001 -0.00003 1.91949 A27 1.86044 -0.00019 0.00000 -0.00288 -0.00242 1.85802 A28 2.34326 0.00022 0.00000 -0.00202 -0.00459 2.33867 A29 2.04791 -0.00035 0.00000 0.00137 0.00160 2.04951 A30 1.88693 0.00021 0.00000 0.00000 0.00008 1.88701 A31 1.90201 -0.00036 0.00000 0.00047 0.00055 1.90255 A32 1.89808 -0.00020 0.00000 -0.00502 -0.00497 1.89311 A33 1.86535 0.00068 0.00000 0.00207 0.00177 1.86712 A34 1.85453 0.00005 0.00000 0.00114 0.00097 1.85550 A35 2.38551 -0.00005 0.00000 0.00113 0.00112 2.38663 A36 1.92915 0.00038 0.00000 -0.00216 -0.00215 1.92700 A37 1.96849 -0.00033 0.00000 0.00104 0.00104 1.96953 A38 1.80227 0.00026 0.00000 0.00413 0.00427 1.80654 A39 1.61943 -0.00006 0.00000 -0.03141 -0.03122 1.58821 A40 1.17493 -0.00002 0.00000 0.03817 0.03749 1.21243 A41 2.05424 0.00034 0.00000 0.02275 0.02265 2.07690 A42 0.90554 0.00002 0.00000 0.04477 0.04453 0.95007 A43 2.38078 0.00000 0.00000 0.00055 0.00032 2.38110 A44 1.93036 0.00007 0.00000 0.00257 0.00242 1.93278 A45 1.97196 -0.00007 0.00000 -0.00314 -0.00276 1.96921 A46 2.62657 0.00004 0.00000 -0.02019 -0.02163 2.60495 A47 1.85683 -0.00068 0.00000 -0.00078 -0.00061 1.85622 A48 1.85336 0.00017 0.00000 -0.00092 -0.00079 1.85257 D1 -0.22248 -0.00005 0.00000 -0.00591 -0.00593 -0.22841 D2 2.91219 0.00002 0.00000 -0.00984 -0.00979 2.90240 D3 2.91942 -0.00001 0.00000 -0.00408 -0.00413 2.91529 D4 -0.22910 0.00006 0.00000 -0.00801 -0.00799 -0.23709 D5 -3.12823 0.00008 0.00000 0.00291 0.00288 -3.12535 D6 -0.01641 -0.00005 0.00000 0.00495 0.00488 -0.01153 D7 0.01304 0.00003 0.00000 0.00098 0.00098 0.01402 D8 3.12486 -0.00009 0.00000 0.00302 0.00298 3.12784 D9 3.10779 0.00021 0.00000 -0.01044 -0.01034 3.09745 D10 -0.03952 0.00008 0.00000 -0.00941 -0.00929 -0.04880 D11 1.84422 -0.00001 0.00000 0.00369 0.00371 1.84794 D12 -0.02650 0.00013 0.00000 -0.00630 -0.00626 -0.03275 D13 3.10938 0.00000 0.00000 -0.00527 -0.00521 3.10418 D14 -1.29006 -0.00008 0.00000 0.00783 0.00779 -1.28227 D15 -1.04719 -0.00070 0.00000 -0.00092 -0.00141 -1.04860 D16 2.09982 -0.00058 0.00000 -0.00187 -0.00239 2.09743 D17 0.48705 -0.00025 0.00000 0.02318 0.02311 0.51016 D18 2.61574 0.00011 0.00000 0.02589 0.02546 2.64120 D19 -1.63584 -0.00001 0.00000 0.02805 0.02790 -1.60794 D20 -2.65986 -0.00037 0.00000 0.02412 0.02408 -2.63578 D21 -0.53118 -0.00001 0.00000 0.02683 0.02643 -0.50474 D22 1.50044 -0.00013 0.00000 0.02899 0.02886 1.52930 D23 -1.21441 -0.00059 0.00000 -0.00137 -0.00175 -1.21615 D24 0.91428 -0.00023 0.00000 0.00134 0.00060 0.91488 D25 2.94589 -0.00035 0.00000 0.00350 0.00304 2.94893 D26 -1.65111 -0.00008 0.00000 0.06009 0.05990 -1.59121 D27 0.77760 -0.00002 0.00000 0.04903 0.04915 0.82675 D28 2.76360 -0.00006 0.00000 0.05427 0.05399 2.81760 D29 0.47857 -0.00002 0.00000 0.06311 0.06295 0.54152 D30 2.90728 0.00005 0.00000 0.05205 0.05220 2.95948 D31 -1.38990 0.00000 0.00000 0.05729 0.05704 -1.33286 D32 2.61583 0.00016 0.00000 0.00964 0.00967 2.62551 D33 -1.64448 0.00006 0.00000 0.01155 0.01162 -1.63287 D34 0.46384 0.00017 0.00000 0.01005 0.01005 0.47390 D35 -0.55365 0.00004 0.00000 0.01155 0.01154 -0.54211 D36 1.46922 -0.00006 0.00000 0.01345 0.01349 1.48271 D37 -2.70564 0.00005 0.00000 0.01196 0.01192 -2.69372 D38 1.74903 0.00031 0.00000 0.03867 0.03861 1.78764 D39 -0.66625 0.00019 0.00000 -0.02269 -0.02274 -0.68899 D40 -2.81544 0.00030 0.00000 -0.03346 -0.03299 -2.84843 D41 1.43700 0.00018 0.00000 -0.02892 -0.02891 1.40809 D42 -2.82837 0.00011 0.00000 -0.02174 -0.02188 -2.85025 D43 1.30563 0.00023 0.00000 -0.03251 -0.03213 1.27349 D44 -0.72512 0.00011 0.00000 -0.02797 -0.02805 -0.75317 D45 1.43110 0.00005 0.00000 -0.02315 -0.02333 1.40777 D46 -0.71809 0.00017 0.00000 -0.03392 -0.03358 -0.75168 D47 -2.74884 0.00005 0.00000 -0.02939 -0.02950 -2.77833 D48 -0.70817 -0.00034 0.00000 -0.08257 -0.08309 -0.79127 D49 1.45982 -0.00071 0.00000 -0.08246 -0.08308 1.37674 D50 -2.75500 -0.00056 0.00000 -0.08501 -0.08549 -2.84050 D51 -0.14405 0.00018 0.00000 0.17795 0.17713 0.03307 D52 3.02904 0.00049 0.00000 -0.08500 -0.08500 2.94404 D53 0.88173 0.00064 0.00000 -0.08182 -0.08212 0.79960 D54 -1.11365 0.00032 0.00000 -0.08176 -0.08173 -1.19538 D55 2.07020 -0.00003 0.00000 0.00539 0.00546 2.07566 D56 -1.97179 -0.00047 0.00000 0.00367 0.00412 -1.96767 D57 0.03064 0.00026 0.00000 0.00426 0.00429 0.03493 D58 -2.05838 -0.00030 0.00000 -0.00427 -0.00436 -2.06273 D59 1.99568 -0.00008 0.00000 -0.00766 -0.00789 1.98780 D60 -0.02893 -0.00021 0.00000 -0.00343 -0.00348 -0.03242 D61 1.92482 -0.00002 0.00000 -0.04269 -0.04219 1.88263 D62 2.16290 -0.00004 0.00000 -0.05424 -0.05450 2.10841 D63 0.02826 -0.00023 0.00000 0.00142 0.00137 0.02963 D64 -3.12879 0.00005 0.00000 -0.00006 -0.00017 -3.12896 D65 -1.22664 0.00005 0.00000 -0.04114 -0.04058 -1.26722 D66 -0.98856 0.00002 0.00000 -0.05269 -0.05288 -1.04144 D67 -3.12320 -0.00016 0.00000 0.00297 0.00298 -3.12022 D68 0.00294 0.00011 0.00000 0.00148 0.00144 0.00438 D69 0.01676 0.00007 0.00000 0.00128 0.00134 0.01810 D70 -3.13217 0.00011 0.00000 0.00244 0.00254 -3.12963 D71 1.65813 0.00003 0.00000 0.01276 0.01282 1.67095 D72 1.89233 0.00015 0.00000 0.02894 0.02865 1.92098 D73 -0.02142 -0.00023 0.00000 -0.00363 -0.00363 -0.02505 D74 3.10860 -0.00002 0.00000 -0.00472 -0.00476 3.10384 Item Value Threshold Converged? Maximum Force 0.001570 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.168100 0.001800 NO RMS Displacement 0.037242 0.001200 NO Predicted change in Energy=-3.153362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309187 -0.071962 0.229219 2 6 0 -1.264790 -0.980597 0.870923 3 6 0 -2.133235 -0.518565 1.785114 4 6 0 -0.454638 1.258477 0.342434 5 1 0 0.503562 -0.524948 -0.331988 6 1 0 -1.238524 -2.022466 0.564665 7 1 0 -2.884729 -1.146755 2.256382 8 1 0 0.222610 1.964062 -0.129672 9 6 0 -1.598859 1.856724 1.110735 10 1 0 -1.313503 2.832630 1.545540 11 1 0 -2.427968 2.067066 0.395883 12 6 0 -2.109951 0.919187 2.219972 13 1 0 -3.119155 1.264770 2.539640 14 1 0 -1.453377 0.995010 3.113777 15 6 0 -5.366980 0.695775 1.100380 16 6 0 -4.496467 0.433455 -1.003839 17 6 0 -4.485535 -0.774995 -0.412868 18 1 0 -6.447552 0.759027 1.274118 19 1 0 -4.207575 0.840153 -1.948237 20 1 0 -4.161831 -1.761704 -0.671572 21 1 0 -4.699514 1.099654 1.886191 22 8 0 -5.025398 -0.700887 0.878707 23 8 0 -5.042443 1.398665 -0.137221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466485 0.000000 3 C 2.438733 1.342913 0.000000 4 C 1.343146 2.439077 2.838466 0.000000 5 H 1.086605 2.186705 3.381547 2.133916 0.000000 6 H 2.186471 1.086267 2.133477 3.380599 2.466051 7 H 3.449345 2.138061 1.086949 3.918376 4.308922 8 H 2.134714 3.447399 3.921715 1.086001 2.512974 9 C 2.481967 2.866967 2.526330 1.502474 3.489124 10 H 3.343353 3.872748 3.458303 2.159414 4.254429 11 H 3.015370 3.296497 2.949970 2.133238 3.980226 12 C 2.861508 2.478590 1.502256 2.525931 3.927910 13 H 3.875670 3.356331 2.172931 3.453607 4.957158 14 H 3.281505 2.994826 2.125667 2.957572 4.244193 15 C 5.189375 4.437435 3.521447 5.002222 6.164828 16 C 4.394223 3.994748 3.777495 4.339297 5.135193 17 C 4.283505 3.473268 3.229582 4.577513 4.996013 18 H 6.281870 5.481777 4.528431 6.085434 7.248872 19 H 4.557489 4.463494 4.481843 4.416640 5.164356 20 H 4.302269 3.373761 3.419928 4.888045 4.838468 21 H 4.836654 4.141925 3.035562 4.519667 5.884866 22 O 4.802086 3.771004 3.036350 5.001854 5.662697 23 O 4.969984 4.576888 3.979276 4.614941 5.873363 6 7 8 9 10 6 H 0.000000 7 H 2.517691 0.000000 8 H 4.302258 5.002597 0.000000 9 C 3.933974 3.462203 2.206327 0.000000 10 H 4.953756 4.336997 2.433184 1.105837 0.000000 11 H 4.262340 3.741488 2.704141 1.114754 1.774776 12 C 3.486079 2.206744 3.471805 1.539675 2.179553 13 H 4.271208 2.439394 4.333777 2.168750 2.589748 14 H 3.955919 2.714968 3.777294 2.185382 2.419871 15 C 4.971919 3.300428 5.862175 3.942923 4.603802 16 C 4.371036 3.965325 5.037520 3.859177 4.731451 17 C 3.613148 3.134594 5.454288 4.192876 5.187688 18 H 5.947605 4.158191 6.921979 4.974078 5.543641 19 H 4.829548 4.834930 4.919033 4.146821 4.955007 20 H 3.184651 3.253009 5.779127 4.778961 5.842641 21 H 4.844845 2.911501 5.388711 3.284593 3.818942 22 O 4.023135 2.584425 5.971630 4.282100 5.168034 23 O 5.163970 4.106608 5.295329 3.691270 4.335081 11 12 13 14 15 11 H 0.000000 12 C 2.178546 0.000000 13 H 2.391048 1.113601 0.000000 14 H 3.079948 1.111632 1.782475 0.000000 15 C 3.318818 3.451324 2.729092 4.411303 0.000000 16 C 2.984392 4.040341 3.891570 5.150777 2.292236 17 C 3.600691 3.930077 3.839915 4.976357 2.286926 18 H 4.317328 4.442418 3.596603 5.327458 1.096276 19 H 3.188608 4.666931 4.637456 5.764857 3.264833 20 H 4.336499 4.445044 4.534160 5.409627 3.260583 21 H 2.883891 2.617215 1.718079 3.472078 1.107307 22 O 3.826399 3.594922 3.202542 4.542130 1.454813 23 O 2.750716 3.792857 3.298871 4.859353 1.459807 16 17 18 19 20 16 C 0.000000 17 C 1.345258 0.000000 18 H 3.016922 3.008099 0.000000 19 H 1.068058 2.245735 3.925258 0.000000 20 H 2.245241 1.070190 3.919734 2.898556 0.000000 21 H 2.972764 2.974184 1.883161 3.874556 3.875388 22 O 2.260637 1.401824 2.076107 3.321935 2.067473 23 O 1.407390 2.260736 2.091733 2.070923 3.323995 21 22 23 21 H 0.000000 22 O 2.088821 0.000000 23 O 2.073935 2.332492 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.548983 0.741208 -0.704796 2 6 0 -1.656301 1.410456 0.246941 3 6 0 -0.971901 0.695773 1.154818 4 6 0 -2.500419 -0.591978 -0.860678 5 1 0 -3.234958 1.370179 -1.265638 6 1 0 -1.573460 2.490915 0.171297 7 1 0 -0.269589 1.144671 1.852461 8 1 0 -3.133887 -1.122833 -1.565170 9 6 0 -1.528939 -1.434536 -0.083664 10 1 0 -1.935501 -2.448854 0.085866 11 1 0 -0.610557 -1.568542 -0.701154 12 6 0 -1.146836 -0.792371 1.262523 13 1 0 -0.222731 -1.285101 1.641145 14 1 0 -1.940053 -0.989304 2.016014 15 6 0 2.253878 -0.639320 0.693877 16 6 0 1.744530 0.123208 -1.406947 17 6 0 1.709892 1.181962 -0.577754 18 1 0 3.287769 -0.833499 1.002399 19 1 0 1.585979 -0.054982 -2.448032 20 1 0 1.488834 2.225695 -0.661779 21 1 0 1.448091 -1.133104 1.270950 22 8 0 2.033012 0.798145 0.731211 23 8 0 2.089557 -1.043353 -0.699246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8332195 0.7407431 0.7118568 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2244708268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.008668 -0.002862 -0.003378 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.575766535135E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9984 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 -0.000144808 -0.000028623 0.000158451 2 6 0.000153803 0.000222520 0.000029554 3 6 0.000190886 0.000415604 -0.000408529 4 6 0.000108345 -0.000339739 0.000031852 5 1 -0.000056110 -0.000012810 -0.000071513 6 1 0.000023476 0.000007397 0.000003705 7 1 0.000348634 -0.000624172 0.000455964 8 1 -0.000020995 -0.000034260 -0.000071379 9 6 0.000551332 -0.000129905 -0.000411980 10 1 0.000123119 -0.000067056 0.000045384 11 1 0.000181541 0.000115123 -0.000035817 12 6 -0.000887435 0.001995221 0.000327606 13 1 0.000710263 -0.002244433 0.000031030 14 1 -0.000395705 0.000574881 0.000093660 15 6 0.001247597 0.002808206 -0.000359863 16 6 -0.001193998 0.000756067 0.001215305 17 6 0.001116384 -0.000664359 -0.002033445 18 1 0.000171976 0.000796196 -0.000101007 19 1 0.000059100 0.000076892 0.000372325 20 1 -0.000559846 0.000702426 0.000268482 21 1 -0.001325561 -0.001171197 0.000430471 22 8 -0.000354896 -0.001702548 0.001050454 23 8 -0.000047103 -0.001451432 -0.001020708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808206 RMS 0.000798519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429540 RMS 0.000346275 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00063 0.00038 0.00165 0.00381 0.00585 Eigenvalues --- 0.00708 0.00824 0.00895 0.01040 0.01462 Eigenvalues --- 0.01616 0.01630 0.01845 0.01973 0.02153 Eigenvalues --- 0.02429 0.02576 0.02691 0.03242 0.03340 Eigenvalues --- 0.03413 0.03615 0.03902 0.04723 0.05491 Eigenvalues --- 0.05634 0.05793 0.06343 0.07065 0.07701 Eigenvalues --- 0.08151 0.08739 0.09915 0.10438 0.10704 Eigenvalues --- 0.10984 0.12729 0.14320 0.14931 0.20521 Eigenvalues --- 0.22567 0.22999 0.23463 0.23960 0.24482 Eigenvalues --- 0.24772 0.25039 0.25273 0.25706 0.26475 Eigenvalues --- 0.27265 0.27385 0.28050 0.31294 0.31744 Eigenvalues --- 0.33194 0.34880 0.38251 0.39675 0.42027 Eigenvalues --- 0.64321 0.65027 0.71320 Eigenvectors required to have negative eigenvalues: R18 R11 R12 R8 D51 1 0.55489 -0.35919 -0.27870 -0.14785 -0.14342 D14 D50 D11 A11 D15 1 0.12890 0.12669 0.12560 0.12493 0.12455 RFO step: Lambda0=1.088528015D-04 Lambda=-5.87240716D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.02905321 RMS(Int)= 0.00494529 Iteration 2 RMS(Cart)= 0.00562369 RMS(Int)= 0.00041784 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00041741 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77125 -0.00036 0.00000 0.00035 0.00044 2.77170 R2 2.53818 -0.00033 0.00000 0.00135 0.00138 2.53956 R3 2.05339 0.00000 0.00000 0.00010 0.00010 2.05349 R4 2.53774 -0.00005 0.00000 -0.00164 -0.00159 2.53615 R5 2.05275 -0.00001 0.00000 -0.00015 -0.00015 2.05260 R6 2.05404 0.00030 0.00000 0.00159 0.00186 2.05590 R7 2.83885 0.00041 0.00000 -0.00246 -0.00279 2.83607 R8 6.10303 0.00045 0.00000 -0.00718 -0.00802 6.09500 R9 2.05224 0.00000 0.00000 -0.00002 -0.00002 2.05223 R10 2.83926 0.00006 0.00000 0.00131 0.00126 2.84052 R11 5.92352 0.00008 0.00000 -0.03215 -0.03261 5.89091 R12 6.14730 -0.00005 0.00000 -0.03805 -0.03778 6.10952 R13 2.08973 -0.00001 0.00000 -0.00006 -0.00006 2.08967 R14 2.10658 -0.00009 0.00000 -0.00051 -0.00051 2.10607 R15 2.90956 0.00061 0.00000 -0.00070 -0.00079 2.90878 R16 2.10440 -0.00089 0.00000 -0.01326 -0.01340 2.09100 R17 2.10068 -0.00012 0.00000 0.00026 0.00026 2.10094 R18 3.24670 0.00031 0.00000 0.26383 0.26438 3.51108 R19 2.07166 -0.00014 0.00000 0.00159 0.00159 2.07325 R20 2.09251 -0.00082 0.00000 -0.01327 -0.01238 2.08013 R21 2.74920 0.00143 0.00000 0.01163 0.01139 2.76059 R22 2.75864 -0.00043 0.00000 -0.00689 -0.00654 2.75210 R23 2.54217 -0.00020 0.00000 0.00265 0.00263 2.54480 R24 2.01834 -0.00028 0.00000 0.00030 0.00030 2.01863 R25 2.65958 -0.00133 0.00000 -0.00695 -0.00644 2.65314 R26 2.02237 -0.00075 0.00000 -0.00506 -0.00482 2.01754 R27 2.64906 0.00103 0.00000 0.01006 0.01042 2.65948 A1 2.10167 0.00004 0.00000 -0.00018 -0.00016 2.10151 A2 2.04328 -0.00003 0.00000 0.00005 0.00004 2.04332 A3 2.13823 0.00000 0.00000 0.00013 0.00012 2.13836 A4 2.10146 0.00026 0.00000 -0.00386 -0.00380 2.09766 A5 2.04334 -0.00015 0.00000 0.00167 0.00164 2.04498 A6 2.13833 -0.00012 0.00000 0.00221 0.00219 2.14052 A7 2.14530 -0.00018 0.00000 0.00056 0.00075 2.14605 A8 2.11334 0.00000 0.00000 0.00504 0.00483 2.11816 A9 1.55119 0.00032 0.00000 -0.00491 -0.00419 1.54700 A10 2.02454 0.00018 0.00000 -0.00560 -0.00558 2.01896 A11 1.85906 -0.00007 0.00000 0.01841 0.01723 1.87629 A12 2.14051 -0.00004 0.00000 -0.00019 -0.00013 2.14037 A13 2.11762 -0.00001 0.00000 0.00004 -0.00008 2.11754 A14 2.02475 0.00005 0.00000 0.00009 0.00015 2.02489 A15 1.56123 0.00018 0.00000 0.00914 0.00896 1.57020 A16 1.93471 0.00006 0.00000 0.00224 0.00237 1.93708 A17 1.88981 -0.00029 0.00000 -0.00059 -0.00066 1.88916 A18 1.95923 0.00016 0.00000 -0.00211 -0.00220 1.95703 A19 1.85203 0.00002 0.00000 -0.00089 -0.00090 1.85113 A20 1.91746 -0.00012 0.00000 -0.00074 -0.00076 1.91670 A21 1.90710 0.00017 0.00000 0.00218 0.00226 1.90936 A22 1.95992 -0.00038 0.00000 -0.00228 -0.00200 1.95792 A23 1.94556 -0.00030 0.00000 -0.02063 -0.02121 1.92435 A24 1.88303 0.00030 0.00000 0.00460 0.00469 1.88772 A25 1.89512 0.00071 0.00000 0.02629 0.02627 1.92139 A26 1.91949 -0.00016 0.00000 -0.00283 -0.00301 1.91648 A27 1.85802 -0.00017 0.00000 -0.00566 -0.00531 1.85272 A28 2.33867 0.00070 0.00000 0.03548 0.03425 2.37292 A29 2.04951 -0.00029 0.00000 -0.00640 -0.00700 2.04250 A30 1.88701 0.00037 0.00000 0.00408 0.00453 1.89154 A31 1.90255 -0.00037 0.00000 -0.00643 -0.00670 1.89586 A32 1.89311 -0.00031 0.00000 0.00359 0.00315 1.89626 A33 1.86712 0.00074 0.00000 0.00601 0.00758 1.87470 A34 1.85550 -0.00014 0.00000 -0.00040 -0.00116 1.85433 A35 2.38663 -0.00012 0.00000 -0.00624 -0.00610 2.38053 A36 1.92700 0.00057 0.00000 0.01151 0.01116 1.93816 A37 1.96953 -0.00045 0.00000 -0.00519 -0.00505 1.96448 A38 1.80654 -0.00002 0.00000 -0.02137 -0.02215 1.78439 A39 1.58821 0.00011 0.00000 -0.00483 -0.00448 1.58374 A40 1.21243 -0.00008 0.00000 0.02579 0.02624 1.23866 A41 2.07690 -0.00001 0.00000 -0.02139 -0.02221 2.05468 A42 0.95007 -0.00006 0.00000 0.02337 0.02370 0.97377 A43 2.38110 0.00021 0.00000 0.00906 0.00929 2.39039 A44 1.93278 -0.00022 0.00000 -0.01180 -0.01196 1.92082 A45 1.96921 0.00001 0.00000 0.00264 0.00255 1.97176 A46 2.60495 -0.00023 0.00000 -0.10544 -0.10405 2.50090 A47 1.85622 -0.00064 0.00000 0.00184 0.00200 1.85822 A48 1.85257 0.00042 0.00000 0.00056 0.00064 1.85321 D1 -0.22841 0.00000 0.00000 -0.00275 -0.00296 -0.23137 D2 2.90240 0.00012 0.00000 -0.00033 -0.00050 2.90190 D3 2.91529 -0.00002 0.00000 -0.00278 -0.00290 2.91239 D4 -0.23709 0.00010 0.00000 -0.00036 -0.00044 -0.23753 D5 -3.12535 0.00000 0.00000 -0.00037 -0.00032 -3.12567 D6 -0.01153 -0.00012 0.00000 -0.00316 -0.00323 -0.01476 D7 0.01402 0.00002 0.00000 -0.00034 -0.00038 0.01364 D8 3.12784 -0.00010 0.00000 -0.00313 -0.00329 3.12455 D9 3.09745 0.00026 0.00000 0.00490 0.00494 3.10239 D10 -0.04880 0.00009 0.00000 0.00397 0.00434 -0.04446 D11 1.84794 0.00021 0.00000 0.02355 0.02299 1.87093 D12 -0.03275 0.00013 0.00000 0.00235 0.00236 -0.03040 D13 3.10418 -0.00004 0.00000 0.00142 0.00175 3.10593 D14 -1.28227 0.00008 0.00000 0.02100 0.02041 -1.26186 D15 -1.04860 -0.00049 0.00000 0.01688 0.01605 -1.03255 D16 2.09743 -0.00033 0.00000 0.01774 0.01660 2.11403 D17 0.51016 -0.00028 0.00000 0.00036 0.00018 0.51035 D18 2.64120 0.00015 0.00000 0.01780 0.01731 2.65851 D19 -1.60794 -0.00005 0.00000 0.00221 0.00202 -1.60592 D20 -2.63578 -0.00044 0.00000 -0.00050 -0.00037 -2.63615 D21 -0.50474 -0.00001 0.00000 0.01694 0.01676 -0.48798 D22 1.52930 -0.00021 0.00000 0.00136 0.00147 1.53078 D23 -1.21615 -0.00063 0.00000 -0.00766 -0.00802 -1.22417 D24 0.91488 -0.00021 0.00000 0.00977 0.00911 0.92399 D25 2.94893 -0.00040 0.00000 -0.00581 -0.00618 2.94275 D26 -1.59121 -0.00035 0.00000 -0.00144 -0.00187 -1.59308 D27 0.82675 -0.00008 0.00000 0.00005 0.00014 0.82688 D28 2.81760 -0.00011 0.00000 0.00101 0.00083 2.81842 D29 0.54152 -0.00025 0.00000 0.00523 0.00468 0.54620 D30 2.95948 0.00002 0.00000 0.00671 0.00669 2.96616 D31 -1.33286 0.00000 0.00000 0.00768 0.00738 -1.32548 D32 2.62551 0.00011 0.00000 0.00632 0.00643 2.63194 D33 -1.63287 0.00000 0.00000 0.00615 0.00627 -1.62660 D34 0.47390 0.00011 0.00000 0.00715 0.00727 0.48117 D35 -0.54211 0.00000 0.00000 0.00370 0.00370 -0.53841 D36 1.48271 -0.00011 0.00000 0.00353 0.00354 1.48625 D37 -2.69372 0.00000 0.00000 0.00453 0.00454 -2.68917 D38 1.78764 0.00021 0.00000 -0.00613 -0.00599 1.78165 D39 -0.68899 0.00017 0.00000 -0.00436 -0.00450 -0.69348 D40 -2.84843 0.00031 0.00000 0.00465 0.00512 -2.84331 D41 1.40809 0.00019 0.00000 -0.00198 -0.00193 1.40617 D42 -2.85025 0.00007 0.00000 -0.00522 -0.00543 -2.85568 D43 1.27349 0.00021 0.00000 0.00379 0.00418 1.27768 D44 -0.75317 0.00009 0.00000 -0.00284 -0.00286 -0.75603 D45 1.40777 0.00002 0.00000 -0.00498 -0.00521 1.40256 D46 -0.75168 0.00016 0.00000 0.00403 0.00441 -0.74727 D47 -2.77833 0.00005 0.00000 -0.00260 -0.00264 -2.78097 D48 -0.79127 -0.00053 0.00000 -0.02161 -0.02128 -0.81255 D49 1.37674 -0.00072 0.00000 -0.01990 -0.01993 1.35680 D50 -2.84050 -0.00063 0.00000 -0.01269 -0.01268 -2.85318 D51 0.03307 0.00045 0.00000 -0.00383 -0.00406 0.02902 D52 2.94404 0.00061 0.00000 0.05273 0.05192 2.99596 D53 0.79960 0.00058 0.00000 0.04894 0.04836 0.84796 D54 -1.19538 0.00052 0.00000 0.04463 0.04431 -1.15107 D55 2.07566 -0.00006 0.00000 -0.04736 -0.04802 2.02764 D56 -1.96767 -0.00038 0.00000 -0.05016 -0.05156 -2.01923 D57 0.03493 0.00026 0.00000 -0.04170 -0.04186 -0.00693 D58 -2.06273 -0.00039 0.00000 0.03863 0.03877 -2.02396 D59 1.98780 -0.00028 0.00000 0.04676 0.04679 2.03458 D60 -0.03242 -0.00021 0.00000 0.03999 0.04013 0.00771 D61 1.88263 0.00006 0.00000 -0.03581 -0.03605 1.84658 D62 2.10841 0.00010 0.00000 -0.03588 -0.03596 2.07245 D63 0.02963 -0.00022 0.00000 -0.00846 -0.00825 0.02138 D64 -3.12896 -0.00007 0.00000 -0.01649 -0.01648 3.13775 D65 -1.26722 0.00023 0.00000 -0.02242 -0.02251 -1.28973 D66 -1.04144 0.00027 0.00000 -0.02248 -0.02242 -1.06386 D67 -3.12022 -0.00004 0.00000 0.00494 0.00529 -3.11493 D68 0.00438 0.00011 0.00000 -0.00310 -0.00293 0.00144 D69 0.01810 0.00008 0.00000 -0.02363 -0.02393 -0.00583 D70 -3.12963 0.00021 0.00000 -0.01370 -0.01384 3.13971 D71 1.67095 -0.00020 0.00000 0.01733 0.01644 1.68739 D72 1.92098 -0.00011 0.00000 0.01253 0.01169 1.93267 D73 -0.02505 -0.00023 0.00000 0.02873 0.02861 0.00356 D74 3.10384 -0.00011 0.00000 0.02283 0.02262 3.12646 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.234287 0.001800 NO RMS Displacement 0.033587 0.001200 NO Predicted change in Energy=-2.177426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300870 -0.070522 0.216010 2 6 0 -1.263942 -0.974528 0.853605 3 6 0 -2.120446 -0.507060 1.775035 4 6 0 -0.432927 1.261107 0.339845 5 1 0 0.505799 -0.527336 -0.350939 6 1 0 -1.250597 -2.014447 0.540239 7 1 0 -2.876226 -1.128929 2.250090 8 1 0 0.250222 1.963449 -0.128559 9 6 0 -1.571941 1.864959 1.112787 10 1 0 -1.281439 2.837750 1.551072 11 1 0 -2.400432 2.083014 0.399957 12 6 0 -2.083825 0.925851 2.219752 13 1 0 -3.087099 1.247924 2.557505 14 1 0 -1.420777 0.995677 3.109430 15 6 0 -5.428080 0.691406 1.090184 16 6 0 -4.488559 0.425331 -0.978204 17 6 0 -4.489268 -0.788814 -0.395699 18 1 0 -6.518596 0.745247 1.197621 19 1 0 -4.171366 0.834855 -1.912421 20 1 0 -4.162364 -1.774103 -0.645077 21 1 0 -4.823493 1.104164 1.912235 22 8 0 -5.053372 -0.706442 0.891003 23 8 0 -5.045442 1.393221 -0.127187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466718 0.000000 3 C 2.435567 1.342073 0.000000 4 C 1.343878 2.439795 2.834415 0.000000 5 H 1.086658 2.186982 3.378956 2.134694 0.000000 6 H 2.187682 1.086190 2.133911 3.382011 2.467919 7 H 3.448212 2.138568 1.087934 3.915484 4.308754 8 H 2.135291 3.448049 3.917544 1.085992 2.513719 9 C 2.483126 2.867878 2.523074 1.503140 3.490355 10 H 3.346932 3.875594 3.455698 2.161677 4.258600 11 H 3.013256 3.293321 2.945795 2.133125 3.977933 12 C 2.861236 2.479921 1.500782 2.524264 3.927640 13 H 3.870914 3.341627 2.150964 3.458731 4.951718 14 H 3.280678 2.999175 2.127996 2.952440 4.243279 15 C 5.256710 4.491253 3.584101 5.083220 6.226804 16 C 4.382780 3.963998 3.749351 4.345564 5.122953 17 C 4.293345 3.463810 3.225335 4.604031 5.002106 18 H 6.347374 5.539618 4.609273 6.167435 7.304768 19 H 4.508954 4.402031 4.427679 4.385239 5.115629 20 H 4.307528 3.359497 3.410538 4.908286 4.840732 21 H 4.971035 4.255827 3.149814 4.666274 6.015406 22 O 4.842136 3.799085 3.069742 5.052082 5.699024 23 O 4.977077 4.568143 3.973049 4.637981 5.878341 6 7 8 9 10 6 H 0.000000 7 H 2.520001 0.000000 8 H 4.303883 4.999545 0.000000 9 C 3.934573 3.458031 2.207016 0.000000 10 H 4.956466 4.332033 2.435477 1.105806 0.000000 11 H 4.258049 3.737104 2.705474 1.114483 1.773933 12 C 3.487175 2.202485 3.469719 1.539260 2.178604 13 H 4.252666 2.405909 4.343343 2.182578 2.607846 14 H 3.961130 2.714912 3.770065 2.182907 2.416842 15 C 5.007539 3.342299 5.945296 4.030825 4.691891 16 C 4.329270 3.929024 5.054082 3.866708 4.743692 17 C 3.587080 3.117336 5.487174 4.222421 5.218434 18 H 5.983300 4.229313 7.004260 5.072509 5.650779 19 H 4.760772 4.781249 4.899625 4.119468 4.935489 20 H 3.152955 3.233017 5.805773 4.800328 5.864468 21 H 4.936972 2.982063 5.535865 3.433733 3.960039 22 O 4.036707 2.601072 6.024610 4.333780 5.217706 23 O 5.143784 4.088788 5.326277 3.718237 4.367028 11 12 13 14 15 11 H 0.000000 12 C 2.179660 0.000000 13 H 2.413275 1.106512 0.000000 14 H 3.079491 1.111771 1.773381 0.000000 15 C 3.402887 3.537645 2.818321 4.497601 0.000000 16 C 3.001252 4.032392 3.891270 5.142503 2.287297 17 C 3.639189 3.945481 3.851726 4.988585 2.297884 18 H 4.402858 4.554620 3.725203 5.450274 1.097117 19 H 3.168786 4.630439 4.618062 5.728053 3.258152 20 H 4.367362 4.451665 4.532700 5.411498 3.269848 21 H 3.019331 2.762634 1.857984 3.608812 1.100755 22 O 3.880757 3.639802 3.234656 4.584143 1.460841 23 O 2.783842 3.807589 3.326227 4.875646 1.456348 16 17 18 19 20 16 C 0.000000 17 C 1.346648 0.000000 18 H 2.992927 3.001697 0.000000 19 H 1.068215 2.244506 3.897420 0.000000 20 H 2.248308 1.067637 3.910817 2.900500 0.000000 21 H 2.987914 3.003603 1.874264 3.889189 3.906579 22 O 2.256958 1.407339 2.085257 3.318542 2.072037 23 O 1.403980 2.267754 2.084506 2.064666 3.328661 21 22 23 21 H 0.000000 22 O 2.091423 0.000000 23 O 2.071728 2.333529 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.559637 0.761521 -0.684693 2 6 0 -1.647902 1.409812 0.263842 3 6 0 -0.970249 0.674200 1.158729 4 6 0 -2.531791 -0.571598 -0.852112 5 1 0 -3.241882 1.405071 -1.233520 6 1 0 -1.548606 2.489414 0.197438 7 1 0 -0.256484 1.103384 1.858686 8 1 0 -3.179958 -1.087306 -1.554467 9 6 0 -1.561737 -1.434301 -0.094374 10 1 0 -1.975321 -2.446948 0.067806 11 1 0 -0.651229 -1.570057 -0.722560 12 6 0 -1.163283 -0.810970 1.255445 13 1 0 -0.244226 -1.292525 1.639901 14 1 0 -1.955176 -1.009013 2.010244 15 6 0 2.320485 -0.655632 0.660331 16 6 0 1.720020 0.141281 -1.397848 17 6 0 1.709977 1.194265 -0.558452 18 1 0 3.377022 -0.834873 0.895420 19 1 0 1.521166 -0.023567 -2.434364 20 1 0 1.486854 2.236687 -0.616954 21 1 0 1.574797 -1.177702 1.279245 22 8 0 2.068670 0.781233 0.738215 23 8 0 2.081048 -1.036737 -0.724725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8402615 0.7317837 0.7022302 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4973182314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007620 -0.003512 0.001563 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.575563747067E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9984 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 -0.000202392 0.000712134 0.000018045 2 6 0.001018205 0.000341047 -0.000511196 3 6 -0.000236995 -0.001594761 0.000300847 4 6 -0.000094243 -0.000986701 -0.000058173 5 1 -0.000072109 0.000064134 0.000008346 6 1 0.000015416 0.000109846 -0.000017506 7 1 0.000548458 -0.000791011 0.000066278 8 1 -0.000047830 -0.000080325 0.000014186 9 6 -0.000106136 0.000050419 -0.000102937 10 1 0.000263446 -0.000112444 -0.000060711 11 1 0.000048509 0.000048163 0.000080538 12 6 0.000346699 0.000615001 0.000370304 13 1 -0.001036312 0.001217938 -0.000091649 14 1 -0.000040894 0.000285631 0.000093618 15 6 0.000981321 -0.001162934 -0.000630957 16 6 0.000899256 -0.001660826 -0.001076774 17 6 -0.001295229 0.004819319 0.002119938 18 1 0.000195195 -0.000131155 0.000196005 19 1 0.000054116 0.000000971 -0.000124641 20 1 -0.000389561 0.000125565 0.000087057 21 1 0.000153363 -0.001081514 0.001091622 22 8 -0.000846156 0.000225573 -0.000404677 23 8 -0.000156127 -0.001014070 -0.001367565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004819319 RMS 0.000879544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001855761 RMS 0.000436935 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00044 0.00039 0.00070 0.00388 0.00601 Eigenvalues --- 0.00714 0.00827 0.00896 0.01047 0.01467 Eigenvalues --- 0.01619 0.01630 0.01848 0.02006 0.02160 Eigenvalues --- 0.02436 0.02598 0.02693 0.03255 0.03345 Eigenvalues --- 0.03422 0.03687 0.03921 0.04747 0.05522 Eigenvalues --- 0.05627 0.05799 0.06363 0.07098 0.07701 Eigenvalues --- 0.08168 0.08749 0.09921 0.10438 0.10704 Eigenvalues --- 0.10983 0.12839 0.14314 0.14934 0.20580 Eigenvalues --- 0.22573 0.23035 0.23536 0.23964 0.24524 Eigenvalues --- 0.24775 0.25054 0.25285 0.25728 0.26476 Eigenvalues --- 0.27303 0.27387 0.28050 0.31333 0.31767 Eigenvalues --- 0.33192 0.34882 0.38287 0.39749 0.42029 Eigenvalues --- 0.64318 0.65075 0.71318 Eigenvectors required to have negative eigenvalues: R18 R12 R11 D51 A46 1 0.79355 -0.22741 -0.17471 -0.15165 -0.14610 D53 D61 D62 D54 D52 1 0.11841 -0.11678 -0.11645 0.10615 0.10176 RFO step: Lambda0=3.269217122D-05 Lambda=-6.92620790D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.04803083 RMS(Int)= 0.00293326 Iteration 2 RMS(Cart)= 0.00327787 RMS(Int)= 0.00034803 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00034801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77170 -0.00030 0.00000 -0.00201 -0.00194 2.76976 R2 2.53956 -0.00090 0.00000 -0.00176 -0.00177 2.53779 R3 2.05349 -0.00008 0.00000 -0.00001 -0.00001 2.05348 R4 2.53615 0.00069 0.00000 0.00140 0.00150 2.53765 R5 2.05260 -0.00010 0.00000 0.00026 0.00026 2.05286 R6 2.05590 0.00004 0.00000 -0.00350 -0.00314 2.05276 R7 2.83607 0.00134 0.00000 0.00396 0.00403 2.84010 R8 6.09500 0.00032 0.00000 0.03938 0.03900 6.13400 R9 2.05223 -0.00009 0.00000 0.00040 0.00040 2.05263 R10 2.84052 0.00000 0.00000 -0.00144 -0.00153 2.83900 R11 5.89091 0.00057 0.00000 0.11168 0.11152 6.00243 R12 6.10952 -0.00021 0.00000 0.03071 0.03084 6.14036 R13 2.08967 -0.00005 0.00000 0.00068 0.00068 2.09035 R14 2.10607 -0.00008 0.00000 -0.00013 -0.00013 2.10594 R15 2.90878 0.00004 0.00000 0.00206 0.00199 2.91077 R16 2.09100 0.00082 0.00000 0.00478 0.00453 2.09553 R17 2.10094 0.00007 0.00000 0.00038 0.00038 2.10132 R18 3.51108 -0.00035 0.00000 0.23612 0.23616 3.74724 R19 2.07325 -0.00018 0.00000 0.00076 0.00076 2.07401 R20 2.08013 0.00040 0.00000 -0.00636 -0.00607 2.07405 R21 2.76059 -0.00175 0.00000 -0.00523 -0.00547 2.75512 R22 2.75210 0.00083 0.00000 0.00370 0.00397 2.75607 R23 2.54480 -0.00186 0.00000 -0.00423 -0.00433 2.54047 R24 2.01863 0.00013 0.00000 -0.00018 -0.00018 2.01845 R25 2.65314 -0.00107 0.00000 0.00007 0.00035 2.65348 R26 2.01754 -0.00007 0.00000 0.00254 0.00264 2.02019 R27 2.65948 -0.00090 0.00000 -0.01124 -0.01102 2.64847 A1 2.10151 0.00011 0.00000 0.00042 0.00041 2.10192 A2 2.04332 -0.00002 0.00000 -0.00005 -0.00005 2.04327 A3 2.13836 -0.00009 0.00000 -0.00037 -0.00036 2.13799 A4 2.09766 0.00005 0.00000 0.00465 0.00476 2.10242 A5 2.04498 -0.00007 0.00000 -0.00173 -0.00178 2.04319 A6 2.14052 0.00002 0.00000 -0.00293 -0.00299 2.13753 A7 2.14605 -0.00007 0.00000 -0.00783 -0.00773 2.13831 A8 2.11816 -0.00027 0.00000 0.00041 -0.00003 2.11813 A9 1.54700 0.00021 0.00000 -0.00379 -0.00341 1.54359 A10 2.01896 0.00034 0.00000 0.00740 0.00773 2.02670 A11 1.87629 -0.00038 0.00000 -0.03007 -0.03060 1.84568 A12 2.14037 -0.00022 0.00000 -0.00135 -0.00127 2.13910 A13 2.11754 0.00036 0.00000 0.00344 0.00327 2.12081 A14 2.02489 -0.00015 0.00000 -0.00204 -0.00196 2.02294 A15 1.57020 0.00000 0.00000 -0.01780 -0.01817 1.55203 A16 1.93708 -0.00009 0.00000 -0.00551 -0.00541 1.93167 A17 1.88916 -0.00011 0.00000 0.00053 0.00054 1.88970 A18 1.95703 0.00011 0.00000 0.00808 0.00789 1.96492 A19 1.85113 0.00005 0.00000 0.00001 -0.00001 1.85112 A20 1.91670 -0.00001 0.00000 -0.00188 -0.00182 1.91488 A21 1.90936 0.00005 0.00000 -0.00163 -0.00159 1.90777 A22 1.95792 -0.00038 0.00000 0.00473 0.00480 1.96272 A23 1.92435 0.00004 0.00000 0.01504 0.01480 1.93915 A24 1.88772 0.00024 0.00000 -0.00264 -0.00252 1.88520 A25 1.92139 0.00019 0.00000 -0.01301 -0.01308 1.90832 A26 1.91648 -0.00003 0.00000 -0.00098 -0.00109 1.91540 A27 1.85272 -0.00005 0.00000 -0.00344 -0.00327 1.84944 A28 2.37292 -0.00070 0.00000 0.01443 0.01345 2.38637 A29 2.04250 -0.00033 0.00000 -0.00266 -0.00300 2.03950 A30 1.89154 -0.00030 0.00000 -0.00078 -0.00033 1.89120 A31 1.89586 0.00003 0.00000 -0.00163 -0.00209 1.89376 A32 1.89626 0.00030 0.00000 -0.00698 -0.00776 1.88851 A33 1.87470 0.00042 0.00000 0.00782 0.00923 1.88393 A34 1.85433 -0.00008 0.00000 0.00511 0.00478 1.85911 A35 2.38053 0.00037 0.00000 0.00626 0.00635 2.38689 A36 1.93816 -0.00085 0.00000 -0.01142 -0.01166 1.92650 A37 1.96448 0.00048 0.00000 0.00512 0.00522 1.96970 A38 1.78439 0.00079 0.00000 -0.00543 -0.00637 1.77802 A39 1.58374 -0.00024 0.00000 -0.02354 -0.02353 1.56021 A40 1.23866 0.00002 0.00000 0.06492 0.06530 1.30396 A41 2.05468 0.00107 0.00000 0.00851 0.00633 2.06102 A42 0.97377 0.00004 0.00000 0.07679 0.07706 1.05083 A43 2.39039 -0.00103 0.00000 -0.01301 -0.01313 2.37725 A44 1.92082 0.00151 0.00000 0.01751 0.01757 1.93839 A45 1.97176 -0.00048 0.00000 -0.00413 -0.00423 1.96753 A46 2.50090 0.00034 0.00000 -0.06621 -0.06575 2.43515 A47 1.85822 -0.00066 0.00000 -0.01035 -0.01011 1.84811 A48 1.85321 0.00008 0.00000 -0.00090 -0.00068 1.85253 D1 -0.23137 -0.00003 0.00000 0.01323 0.01314 -0.21823 D2 2.90190 -0.00013 0.00000 0.01167 0.01160 2.91350 D3 2.91239 0.00007 0.00000 0.01257 0.01250 2.92489 D4 -0.23753 -0.00003 0.00000 0.01101 0.01097 -0.22657 D5 -3.12567 0.00013 0.00000 -0.00169 -0.00170 -3.12736 D6 -0.01476 0.00007 0.00000 0.00038 0.00033 -0.01443 D7 0.01364 0.00002 0.00000 -0.00100 -0.00103 0.01262 D8 3.12455 -0.00004 0.00000 0.00107 0.00100 3.12555 D9 3.10239 -0.00006 0.00000 0.00506 0.00501 3.10741 D10 -0.04446 -0.00001 0.00000 -0.00074 -0.00055 -0.04501 D11 1.87093 -0.00038 0.00000 -0.03878 -0.03897 1.83196 D12 -0.03040 0.00005 0.00000 0.00670 0.00663 -0.02377 D13 3.10593 0.00010 0.00000 0.00089 0.00107 3.10700 D14 -1.26186 -0.00027 0.00000 -0.03714 -0.03736 -1.29922 D15 -1.03255 -0.00042 0.00000 -0.03004 -0.03032 -1.06287 D16 2.11403 -0.00046 0.00000 -0.02453 -0.02502 2.08901 D17 0.51035 -0.00010 0.00000 -0.02321 -0.02330 0.48705 D18 2.65851 -0.00009 0.00000 -0.02572 -0.02594 2.63257 D19 -1.60592 0.00001 0.00000 -0.02319 -0.02326 -1.62917 D20 -2.63615 -0.00006 0.00000 -0.02866 -0.02856 -2.66471 D21 -0.48798 -0.00005 0.00000 -0.03117 -0.03120 -0.51919 D22 1.53078 0.00005 0.00000 -0.02864 -0.02852 1.50225 D23 -1.22417 0.00001 0.00000 0.00148 0.00120 -1.22298 D24 0.92399 0.00002 0.00000 -0.00103 -0.00145 0.92254 D25 2.94275 0.00012 0.00000 0.00150 0.00124 2.94398 D26 -1.59308 0.00124 0.00000 0.06112 0.06080 -1.53228 D27 0.82688 0.00028 0.00000 0.03784 0.03794 0.86482 D28 2.81842 -0.00015 0.00000 0.03309 0.03254 2.85096 D29 0.54620 0.00096 0.00000 0.05498 0.05473 0.60094 D30 2.96616 0.00000 0.00000 0.03170 0.03188 2.99804 D31 -1.32548 -0.00042 0.00000 0.02695 0.02648 -1.29900 D32 2.63194 0.00012 0.00000 -0.02365 -0.02364 2.60830 D33 -1.62660 0.00006 0.00000 -0.02638 -0.02633 -1.65292 D34 0.48117 0.00012 0.00000 -0.02300 -0.02297 0.45819 D35 -0.53841 0.00006 0.00000 -0.02171 -0.02173 -0.56014 D36 1.48625 0.00000 0.00000 -0.02443 -0.02442 1.46182 D37 -2.68917 0.00006 0.00000 -0.02106 -0.02107 -2.71025 D38 1.78165 0.00035 0.00000 0.04249 0.04246 1.82411 D39 -0.69348 0.00009 0.00000 0.03303 0.03293 -0.66056 D40 -2.84331 0.00017 0.00000 0.01976 0.02002 -2.82329 D41 1.40617 0.00013 0.00000 0.03213 0.03215 1.43831 D42 -2.85568 0.00014 0.00000 0.03580 0.03567 -2.82001 D43 1.27768 0.00022 0.00000 0.02254 0.02277 1.30045 D44 -0.75603 0.00018 0.00000 0.03490 0.03489 -0.72114 D45 1.40256 0.00006 0.00000 0.03779 0.03763 1.44019 D46 -0.74727 0.00014 0.00000 0.02452 0.02472 -0.72254 D47 -2.78097 0.00010 0.00000 0.03689 0.03685 -2.74413 D48 -0.81255 0.00031 0.00000 -0.04755 -0.04735 -0.85990 D49 1.35680 -0.00001 0.00000 -0.04015 -0.04017 1.31663 D50 -2.85318 0.00004 0.00000 -0.05020 -0.05013 -2.90330 D51 0.02902 -0.00033 0.00000 0.01317 0.01283 0.04185 D52 2.99596 0.00001 0.00000 0.03355 0.03275 3.02871 D53 0.84796 0.00042 0.00000 0.04233 0.04173 0.88969 D54 -1.15107 0.00015 0.00000 0.03583 0.03531 -1.11576 D55 2.02764 0.00020 0.00000 -0.00264 -0.00294 2.02470 D56 -2.01923 -0.00022 0.00000 -0.01132 -0.01220 -2.03143 D57 -0.00693 0.00036 0.00000 -0.00300 -0.00282 -0.00975 D58 -2.02396 0.00009 0.00000 0.00610 0.00617 -2.01779 D59 2.03458 0.00021 0.00000 0.00527 0.00512 2.03970 D60 0.00771 -0.00029 0.00000 0.00706 0.00724 0.01495 D61 1.84658 -0.00005 0.00000 -0.07396 -0.07399 1.77259 D62 2.07245 -0.00037 0.00000 -0.09936 -0.09984 1.97261 D63 0.02138 -0.00008 0.00000 -0.02464 -0.02468 -0.00330 D64 3.13775 0.00041 0.00000 -0.00402 -0.00366 3.13409 D65 -1.28973 -0.00035 0.00000 -0.06280 -0.06256 -1.35228 D66 -1.06386 -0.00067 0.00000 -0.08819 -0.08841 -1.15227 D67 -3.11493 -0.00038 0.00000 -0.01348 -0.01325 -3.12818 D68 0.00144 0.00011 0.00000 0.00715 0.00778 0.00922 D69 -0.00583 0.00013 0.00000 -0.00882 -0.00923 -0.01506 D70 3.13971 -0.00010 0.00000 -0.00050 -0.00075 3.13896 D71 1.68739 0.00013 0.00000 0.00759 0.00770 1.69509 D72 1.93267 0.00012 0.00000 0.00806 0.00803 1.94070 D73 0.00356 -0.00029 0.00000 -0.00236 -0.00288 0.00068 D74 3.12646 0.00005 0.00000 0.01270 0.01267 3.13913 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.200576 0.001800 NO RMS Displacement 0.049387 0.001200 NO Predicted change in Energy=-3.351748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314254 -0.062749 0.179408 2 6 0 -1.234822 -0.983206 0.852883 3 6 0 -2.075211 -0.534300 1.799204 4 6 0 -0.463593 1.265437 0.310206 5 1 0 0.477252 -0.505088 -0.419481 6 1 0 -1.206897 -2.024298 0.543923 7 1 0 -2.792396 -1.180399 2.297389 8 1 0 0.190189 1.978663 -0.183477 9 6 0 -1.578468 1.853581 1.127607 10 1 0 -1.270503 2.819200 1.570707 11 1 0 -2.428111 2.084801 0.444551 12 6 0 -2.062437 0.902868 2.238678 13 1 0 -3.065923 1.223457 2.584969 14 1 0 -1.392813 0.986267 3.122492 15 6 0 -5.483561 0.721057 1.051880 16 6 0 -4.439911 0.423632 -0.963014 17 6 0 -4.490087 -0.775047 -0.356428 18 1 0 -6.578031 0.790190 1.095560 19 1 0 -4.065225 0.814736 -1.883627 20 1 0 -4.171573 -1.769572 -0.585135 21 1 0 -4.926701 1.125824 1.906672 22 8 0 -5.118018 -0.681355 0.893031 23 8 0 -5.023945 1.408074 -0.149715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465693 0.000000 3 C 2.438661 1.342867 0.000000 4 C 1.342941 2.438378 2.837866 0.000000 5 H 1.086652 2.186025 3.382082 2.133634 0.000000 6 H 2.185717 1.086329 2.133024 3.380752 2.464245 7 H 3.446182 2.133429 1.086272 3.918461 4.304419 8 H 2.133896 3.446355 3.921484 1.086206 2.511398 9 C 2.483876 2.870701 2.529777 1.502333 3.490385 10 H 3.340024 3.869733 3.456260 2.157347 4.250458 11 H 3.025006 3.317128 2.969733 2.132776 3.986880 12 C 2.868650 2.482468 1.502915 2.531158 3.936772 13 H 3.874627 3.349987 2.165329 3.456650 4.956680 14 H 3.305370 3.009137 2.128117 2.974952 4.273974 15 C 5.300688 4.582127 3.708270 5.103577 6.260960 16 C 4.308450 3.943256 3.760225 4.259205 5.033532 17 C 4.269903 3.478866 3.245972 4.562962 4.975069 18 H 6.387624 5.635042 4.746028 6.182959 7.331447 19 H 4.369883 4.328079 4.398102 4.241201 4.951743 20 H 4.286803 3.363149 3.406714 4.874631 4.820574 21 H 5.066637 4.380462 3.301296 4.742102 6.105209 22 O 4.895721 3.895117 3.178278 5.078716 5.749853 23 O 4.944980 4.591391 4.033130 4.585704 5.830620 6 7 8 9 10 6 H 0.000000 7 H 2.510103 0.000000 8 H 4.301704 5.003017 0.000000 9 C 3.939124 3.470885 2.205161 0.000000 10 H 4.951546 4.340624 2.432547 1.106164 0.000000 11 H 4.287882 3.771901 2.694657 1.114415 1.774154 12 C 3.488903 2.208232 3.478289 1.540311 2.178457 13 H 4.262600 2.436400 4.340149 2.175656 2.607423 14 H 3.968260 2.708149 3.797390 2.183178 2.404712 15 C 5.107332 3.522668 5.941305 4.066705 4.735107 16 C 4.326153 3.989667 4.946071 3.821427 4.712073 17 C 3.626374 3.176351 5.433029 4.193992 5.195977 18 H 6.088901 4.433807 6.989792 5.111502 5.701973 19 H 4.703525 4.804326 4.727979 4.041125 4.874502 20 H 3.182602 3.249337 5.765029 4.773355 5.841292 21 H 5.061353 3.166477 5.592729 3.513864 4.043288 22 O 4.149968 2.762206 6.034204 4.359970 5.245617 23 O 5.179977 4.203369 5.245370 3.701532 4.363422 11 12 13 14 15 11 H 0.000000 12 C 2.179351 0.000000 13 H 2.393764 1.108908 0.000000 14 H 3.074082 1.111971 1.773270 0.000000 15 C 3.400650 3.625690 2.906500 4.592601 0.000000 16 C 2.964466 4.016575 3.887897 5.127643 2.288550 17 C 3.615528 3.929816 3.830676 4.979780 2.282246 18 H 4.395642 4.659399 3.839396 5.570761 1.097521 19 H 3.116669 4.583920 4.597174 5.677362 3.261541 20 H 4.353861 4.423156 4.497804 5.390979 3.256434 21 H 3.049654 2.892048 1.982956 3.739793 1.097542 22 O 3.884373 3.695551 3.271400 4.650657 1.457948 23 O 2.747629 3.837991 3.368446 4.906157 1.458447 16 17 18 19 20 16 C 0.000000 17 C 1.344357 0.000000 18 H 2.990593 2.986260 0.000000 19 H 1.068120 2.245051 3.897480 0.000000 20 H 2.241639 1.069036 3.894632 2.894139 0.000000 21 H 2.994184 2.987568 1.870145 3.899395 3.893923 22 O 2.264007 1.401508 2.082811 3.325130 2.065176 23 O 1.404164 2.256934 2.085107 2.068247 3.318669 21 22 23 21 H 0.000000 22 O 2.080856 0.000000 23 O 2.077944 2.337066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.552091 0.702324 -0.746786 2 6 0 -1.691910 1.416224 0.201206 3 6 0 -1.023452 0.744753 1.152827 4 6 0 -2.494185 -0.635898 -0.843226 5 1 0 -3.223239 1.302980 -1.354722 6 1 0 -1.619160 2.494153 0.087686 7 1 0 -0.353222 1.235856 1.852539 8 1 0 -3.106001 -1.198651 -1.542393 9 6 0 -1.543173 -1.443124 -0.005990 10 1 0 -1.963285 -2.443977 0.207078 11 1 0 -0.616555 -1.617763 -0.599960 12 6 0 -1.176470 -0.741497 1.315301 13 1 0 -0.252628 -1.195276 1.727950 14 1 0 -1.971220 -0.924786 2.071116 15 6 0 2.385859 -0.624786 0.650609 16 6 0 1.664278 0.100126 -1.396654 17 6 0 1.689131 1.167093 -0.579183 18 1 0 3.457044 -0.786160 0.826887 19 1 0 1.407512 -0.093965 -2.415123 20 1 0 1.460639 2.208139 -0.661972 21 1 0 1.689664 -1.127315 1.334259 22 8 0 2.122398 0.808150 0.704431 23 8 0 2.070418 -1.053715 -0.707177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8296126 0.7262703 0.6986955 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.8560269078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.022267 -0.001356 -0.003670 Ang= 2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.577555960788E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9984 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 -0.000084828 0.000077174 0.000060501 2 6 0.000084767 0.000253269 -0.000068221 3 6 0.000287864 0.000542228 -0.000412478 4 6 0.000003669 -0.000189193 0.000093739 5 1 -0.000012228 -0.000002690 -0.000032519 6 1 0.000076211 -0.000016560 0.000035636 7 1 -0.000147652 -0.000239848 0.000770698 8 1 -0.000025257 -0.000005852 -0.000053353 9 6 -0.000102563 -0.000095349 -0.000010114 10 1 0.000026499 -0.000026918 0.000026253 11 1 0.000029667 -0.000031619 -0.000072948 12 6 -0.000308808 0.000478833 0.000096163 13 1 0.000328096 -0.000984467 -0.000400300 14 1 -0.000081018 0.000098702 -0.000026593 15 6 -0.000490294 0.000884627 0.000535644 16 6 0.000628777 0.000736314 0.000364135 17 6 0.001028670 -0.003200411 -0.002140366 18 1 0.000127981 0.000142127 0.000089151 19 1 -0.000074229 -0.000064775 0.000067490 20 1 0.000068737 0.000027819 0.000161907 21 1 0.000417022 0.000348548 0.001132713 22 8 -0.000961899 0.001042139 -0.000302629 23 8 -0.000819185 0.000225901 0.000085490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200411 RMS 0.000610891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182435 RMS 0.000307896 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00061 -0.00017 0.00043 0.00387 0.00593 Eigenvalues --- 0.00714 0.00831 0.00896 0.01056 0.01468 Eigenvalues --- 0.01626 0.01634 0.01851 0.02034 0.02164 Eigenvalues --- 0.02439 0.02632 0.02700 0.03262 0.03349 Eigenvalues --- 0.03432 0.03742 0.03967 0.04761 0.05540 Eigenvalues --- 0.05680 0.05811 0.06370 0.07150 0.07703 Eigenvalues --- 0.08182 0.08754 0.09923 0.10438 0.10704 Eigenvalues --- 0.10984 0.13130 0.14323 0.14948 0.20667 Eigenvalues --- 0.22633 0.23149 0.23595 0.23986 0.24577 Eigenvalues --- 0.24782 0.25078 0.25301 0.25781 0.26477 Eigenvalues --- 0.27341 0.27391 0.28053 0.31405 0.31804 Eigenvalues --- 0.33216 0.34920 0.38345 0.39832 0.42037 Eigenvalues --- 0.64342 0.65139 0.71328 Eigenvectors required to have negative eigenvalues: R18 R11 D48 D50 D49 1 -0.35006 -0.28760 0.23760 0.22688 0.22332 D62 D66 D51 A42 A46 1 0.21888 0.21191 -0.20652 -0.19093 0.17539 RFO step: Lambda0=3.756195825D-04 Lambda=-4.87012002D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03425653 RMS(Int)= 0.00591962 Iteration 2 RMS(Cart)= 0.00769490 RMS(Int)= 0.00027108 Iteration 3 RMS(Cart)= 0.00001616 RMS(Int)= 0.00027082 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76976 -0.00017 0.00000 0.00016 0.00023 2.76998 R2 2.53779 -0.00021 0.00000 -0.00011 -0.00007 2.53772 R3 2.05348 0.00001 0.00000 0.00000 0.00000 2.05347 R4 2.53765 0.00000 0.00000 -0.00052 -0.00050 2.53715 R5 2.05286 0.00001 0.00000 0.00006 0.00006 2.05292 R6 2.05276 0.00059 0.00000 0.00041 0.00058 2.05333 R7 2.84010 -0.00023 0.00000 0.00094 0.00071 2.84081 R8 6.13400 0.00000 0.00000 0.01139 0.01091 6.14491 R9 2.05263 0.00001 0.00000 -0.00008 -0.00008 2.05255 R10 2.83900 -0.00003 0.00000 0.00017 0.00014 2.83914 R11 6.00243 0.00023 0.00000 0.00452 0.00428 6.00672 R12 6.14036 0.00017 0.00000 0.05149 0.05151 6.19187 R13 2.09035 -0.00001 0.00000 -0.00018 -0.00018 2.09017 R14 2.10594 0.00002 0.00000 0.00012 0.00012 2.10606 R15 2.91077 -0.00008 0.00000 -0.00022 -0.00027 2.91050 R16 2.09553 -0.00058 0.00000 0.00466 0.00460 2.10014 R17 2.10132 -0.00006 0.00000 -0.00082 -0.00082 2.10050 R18 3.74724 -0.00022 0.00000 -0.27448 -0.27410 3.47314 R19 2.07401 -0.00012 0.00000 -0.00103 -0.00103 2.07299 R20 2.07405 0.00078 0.00000 0.00474 0.00532 2.07937 R21 2.75512 0.00063 0.00000 0.00096 0.00090 2.75602 R22 2.75607 0.00009 0.00000 -0.00029 0.00000 2.75606 R23 2.54047 0.00085 0.00000 -0.00006 -0.00018 2.54029 R24 2.01845 -0.00011 0.00000 -0.00007 -0.00007 2.01838 R25 2.65348 0.00117 0.00000 -0.00122 -0.00095 2.65253 R26 2.02019 -0.00009 0.00000 -0.00105 -0.00082 2.01936 R27 2.64847 0.00114 0.00000 0.00075 0.00095 2.64942 A1 2.10192 -0.00004 0.00000 -0.00015 -0.00014 2.10178 A2 2.04327 0.00002 0.00000 0.00001 0.00000 2.04327 A3 2.13799 0.00002 0.00000 0.00014 0.00013 2.13813 A4 2.10242 0.00003 0.00000 -0.00028 -0.00028 2.10214 A5 2.04319 -0.00004 0.00000 0.00017 0.00017 2.04336 A6 2.13753 0.00002 0.00000 0.00012 0.00012 2.13765 A7 2.13831 0.00005 0.00000 0.00027 0.00050 2.13882 A8 2.11813 0.00003 0.00000 0.00065 0.00056 2.11868 A9 1.54359 -0.00008 0.00000 0.00335 0.00380 1.54740 A10 2.02670 -0.00008 0.00000 -0.00089 -0.00103 2.02567 A11 1.84568 0.00007 0.00000 -0.00376 -0.00447 1.84122 A12 2.13910 -0.00003 0.00000 0.00026 0.00030 2.13940 A13 2.12081 0.00003 0.00000 -0.00056 -0.00064 2.12018 A14 2.02294 0.00000 0.00000 0.00028 0.00032 2.02326 A15 1.55203 -0.00015 0.00000 -0.00296 -0.00303 1.54900 A16 1.93167 -0.00001 0.00000 0.00071 0.00081 1.93247 A17 1.88970 -0.00005 0.00000 -0.00108 -0.00115 1.88855 A18 1.96492 0.00002 0.00000 -0.00017 -0.00022 1.96470 A19 1.85112 0.00003 0.00000 0.00027 0.00027 1.85139 A20 1.91488 -0.00001 0.00000 0.00061 0.00058 1.91545 A21 1.90777 0.00003 0.00000 -0.00035 -0.00030 1.90747 A22 1.96272 -0.00006 0.00000 -0.00079 -0.00063 1.96208 A23 1.93915 0.00002 0.00000 -0.00420 -0.00464 1.93451 A24 1.88520 0.00000 0.00000 0.00186 0.00194 1.88714 A25 1.90832 0.00009 0.00000 0.00019 0.00019 1.90851 A26 1.91540 0.00006 0.00000 0.00193 0.00183 1.91723 A27 1.84944 -0.00011 0.00000 0.00122 0.00152 1.85096 A28 2.38637 0.00080 0.00000 0.00221 0.00128 2.38765 A29 2.03950 0.00004 0.00000 0.00371 0.00339 2.04290 A30 1.89120 0.00010 0.00000 0.00057 0.00082 1.89202 A31 1.89376 0.00011 0.00000 0.00178 0.00154 1.89530 A32 1.88851 0.00016 0.00000 0.00014 -0.00015 1.88836 A33 1.88393 0.00017 0.00000 -0.00692 -0.00602 1.87791 A34 1.85911 -0.00066 0.00000 0.00048 0.00016 1.85927 A35 2.38689 -0.00017 0.00000 -0.00047 -0.00036 2.38653 A36 1.92650 0.00030 0.00000 0.00113 0.00086 1.92736 A37 1.96970 -0.00014 0.00000 -0.00052 -0.00041 1.96929 A38 1.77802 -0.00042 0.00000 0.01884 0.01817 1.79620 A39 1.56021 0.00003 0.00000 0.01695 0.01717 1.57738 A40 1.30396 0.00020 0.00000 -0.04954 -0.04924 1.25472 A41 2.06102 -0.00044 0.00000 0.01150 0.01059 2.07161 A42 1.05083 0.00026 0.00000 -0.05311 -0.05286 0.99797 A43 2.37725 0.00066 0.00000 0.00005 -0.00018 2.37707 A44 1.93839 -0.00118 0.00000 -0.00052 -0.00040 1.93799 A45 1.96753 0.00052 0.00000 0.00047 0.00059 1.96812 A46 2.43515 -0.00073 0.00000 0.07306 0.07376 2.50891 A47 1.84811 0.00113 0.00000 -0.00055 -0.00046 1.84765 A48 1.85253 0.00041 0.00000 -0.00028 -0.00008 1.85245 D1 -0.21823 0.00003 0.00000 -0.00309 -0.00323 -0.22146 D2 2.91350 0.00004 0.00000 -0.00152 -0.00162 2.91187 D3 2.92489 0.00003 0.00000 -0.00424 -0.00432 2.92057 D4 -0.22657 0.00004 0.00000 -0.00267 -0.00271 -0.22928 D5 -3.12736 0.00001 0.00000 -0.00173 -0.00169 -3.12906 D6 -0.01443 0.00000 0.00000 -0.00235 -0.00239 -0.01682 D7 0.01262 0.00001 0.00000 -0.00052 -0.00054 0.01208 D8 3.12555 0.00000 0.00000 -0.00114 -0.00124 3.12431 D9 3.10741 0.00002 0.00000 0.00204 0.00209 3.10950 D10 -0.04501 -0.00005 0.00000 0.00577 0.00601 -0.03900 D11 1.83196 -0.00001 0.00000 0.00355 0.00322 1.83518 D12 -0.02377 0.00001 0.00000 0.00039 0.00040 -0.02337 D13 3.10700 -0.00006 0.00000 0.00411 0.00432 3.11132 D14 -1.29922 -0.00002 0.00000 0.00189 0.00153 -1.29769 D15 -1.06287 0.00003 0.00000 -0.00252 -0.00318 -1.06606 D16 2.08901 0.00010 0.00000 -0.00607 -0.00691 2.08210 D17 0.48705 0.00002 0.00000 -0.00321 -0.00333 0.48372 D18 2.63257 0.00012 0.00000 -0.00665 -0.00697 2.62561 D19 -1.62917 -0.00001 0.00000 -0.00640 -0.00655 -1.63572 D20 -2.66471 -0.00004 0.00000 0.00029 0.00035 -2.66436 D21 -0.51919 0.00005 0.00000 -0.00315 -0.00328 -0.52247 D22 1.50225 -0.00007 0.00000 -0.00290 -0.00286 1.49939 D23 -1.22298 0.00007 0.00000 -0.00511 -0.00528 -1.22826 D24 0.92254 0.00016 0.00000 -0.00855 -0.00891 0.91363 D25 2.94398 0.00004 0.00000 -0.00830 -0.00850 2.93549 D26 -1.53228 -0.00048 0.00000 -0.03408 -0.03446 -1.56675 D27 0.86482 0.00013 0.00000 -0.02496 -0.02477 0.84005 D28 2.85096 0.00064 0.00000 -0.02307 -0.02317 2.82780 D29 0.60094 -0.00046 0.00000 -0.03288 -0.03334 0.56760 D30 2.99804 0.00015 0.00000 -0.02377 -0.02365 2.97440 D31 -1.29900 0.00066 0.00000 -0.02187 -0.02204 -1.32104 D32 2.60830 -0.00001 0.00000 0.00602 0.00611 2.61441 D33 -1.65292 -0.00002 0.00000 0.00611 0.00621 -1.64671 D34 0.45819 0.00000 0.00000 0.00482 0.00491 0.46311 D35 -0.56014 -0.00003 0.00000 0.00544 0.00545 -0.55469 D36 1.46182 -0.00003 0.00000 0.00554 0.00555 1.46737 D37 -2.71025 -0.00002 0.00000 0.00425 0.00425 -2.70599 D38 1.82411 0.00007 0.00000 -0.01807 -0.01788 1.80623 D39 -0.66056 0.00001 0.00000 -0.00188 -0.00196 -0.66252 D40 -2.82329 -0.00004 0.00000 0.00394 0.00431 -2.81898 D41 1.43831 0.00000 0.00000 0.00128 0.00133 1.43965 D42 -2.82001 0.00003 0.00000 -0.00313 -0.00328 -2.82329 D43 1.30045 -0.00003 0.00000 0.00270 0.00299 1.30344 D44 -0.72114 0.00002 0.00000 0.00003 0.00002 -0.72112 D45 1.44019 -0.00002 0.00000 -0.00360 -0.00376 1.43643 D46 -0.72254 -0.00007 0.00000 0.00222 0.00251 -0.72003 D47 -2.74413 -0.00002 0.00000 -0.00044 -0.00046 -2.74459 D48 -0.85990 -0.00030 0.00000 0.02898 0.02903 -0.83086 D49 1.31663 -0.00029 0.00000 0.02519 0.02516 1.34179 D50 -2.90330 -0.00024 0.00000 0.02824 0.02825 -2.87505 D51 0.04185 -0.00005 0.00000 -0.01487 -0.01520 0.02664 D52 3.02871 0.00015 0.00000 -0.02730 -0.02779 3.00092 D53 0.88969 -0.00014 0.00000 -0.03082 -0.03118 0.85851 D54 -1.11576 0.00047 0.00000 -0.02791 -0.02822 -1.14398 D55 2.02470 0.00011 0.00000 0.02055 0.02025 2.04495 D56 -2.03143 0.00033 0.00000 0.02566 0.02494 -2.00649 D57 -0.00975 0.00027 0.00000 0.01795 0.01797 0.00822 D58 -2.01779 -0.00016 0.00000 -0.01941 -0.01936 -2.03715 D59 2.03970 -0.00039 0.00000 -0.02058 -0.02057 2.01913 D60 0.01495 -0.00033 0.00000 -0.01761 -0.01755 -0.00261 D61 1.77259 0.00001 0.00000 0.06023 0.06020 1.83279 D62 1.97261 0.00019 0.00000 0.07232 0.07233 2.04494 D63 -0.00330 0.00013 0.00000 0.01375 0.01381 0.01051 D64 3.13409 -0.00008 0.00000 0.01324 0.01321 -3.13588 D65 -1.35228 -0.00001 0.00000 0.04769 0.04783 -1.30445 D66 -1.15227 0.00017 0.00000 0.05977 0.05996 -1.09231 D67 -3.12818 0.00012 0.00000 0.00121 0.00145 -3.12673 D68 0.00922 -0.00010 0.00000 0.00070 0.00084 0.01006 D69 -0.01506 0.00026 0.00000 0.01083 0.01071 -0.00435 D70 3.13896 0.00025 0.00000 0.00151 0.00152 3.14048 D71 1.69509 -0.00023 0.00000 -0.00870 -0.00913 1.68596 D72 1.94070 -0.00002 0.00000 -0.00840 -0.00859 1.93211 D73 0.00068 -0.00011 0.00000 -0.01191 -0.01201 -0.01132 D74 3.13913 -0.00027 0.00000 -0.01229 -0.01246 3.12667 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.205201 0.001800 NO RMS Displacement 0.038276 0.001200 NO Predicted change in Energy=-1.752689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307000 -0.070222 0.204917 2 6 0 -1.242958 -0.983866 0.866615 3 6 0 -2.096134 -0.527242 1.797295 4 6 0 -0.454302 1.259107 0.325627 5 1 0 0.494426 -0.518575 -0.376035 6 1 0 -1.214158 -2.026552 0.563050 7 1 0 -2.823680 -1.167994 2.287971 8 1 0 0.211485 1.967672 -0.158534 9 6 0 -1.584112 1.854563 1.116946 10 1 0 -1.285339 2.824456 1.556757 11 1 0 -2.420568 2.078438 0.415318 12 6 0 -2.088946 0.913407 2.226672 13 1 0 -3.102707 1.234893 2.549195 14 1 0 -1.438115 1.003784 3.123201 15 6 0 -5.428164 0.706214 1.078389 16 6 0 -4.477127 0.434624 -0.984881 17 6 0 -4.491102 -0.770169 -0.388790 18 1 0 -6.517745 0.773717 1.186151 19 1 0 -4.151671 0.836265 -1.919524 20 1 0 -4.171432 -1.758496 -0.639647 21 1 0 -4.818113 1.106475 1.902049 22 8 0 -5.070405 -0.694458 0.885696 23 8 0 -5.037173 1.405734 -0.140158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465812 0.000000 3 C 2.438347 1.342602 0.000000 4 C 1.342902 2.438355 2.837686 0.000000 5 H 1.086651 2.186133 3.381485 2.133675 0.000000 6 H 2.185959 1.086359 2.132879 3.380725 2.464778 7 H 3.446432 2.133738 1.086577 3.918618 4.304474 8 H 2.133996 3.446434 3.921093 1.086162 2.511730 9 C 2.483468 2.869796 2.529434 1.502406 3.490143 10 H 3.341224 3.870582 3.456750 2.157921 4.251953 11 H 3.021288 3.311818 2.967269 2.132030 3.983454 12 C 2.868859 2.482961 1.503291 2.530917 3.936809 13 H 3.874911 3.348526 2.164176 3.458163 4.956913 14 H 3.308971 3.013473 2.129567 2.976491 4.277492 15 C 5.252820 4.518536 3.625004 5.060795 6.220332 16 C 4.365827 3.987480 3.786134 4.310490 5.098590 17 C 4.283587 3.488860 3.251746 4.574287 4.991888 18 H 6.344163 5.569074 4.649369 6.143407 7.299383 19 H 4.485138 4.419961 4.460843 4.346267 5.079780 20 H 4.300859 3.383022 3.429509 4.884131 4.834989 21 H 4.961352 4.268885 3.176346 4.642333 6.004459 22 O 4.852129 3.838421 3.115327 5.043660 5.708787 23 O 4.967098 4.595634 4.017441 4.608814 5.861501 6 7 8 9 10 6 H 0.000000 7 H 2.510584 0.000000 8 H 4.301972 5.003001 0.000000 9 C 3.937857 3.470401 2.205405 0.000000 10 H 4.952251 4.340601 2.432445 1.106070 0.000000 11 H 4.281143 3.769436 2.696160 1.114478 1.774308 12 C 3.489448 2.208126 3.477451 1.540170 2.178687 13 H 4.260095 2.433096 4.341962 2.177489 2.610453 14 H 3.973344 2.708139 3.797373 2.184078 2.406643 15 C 5.048903 3.429152 5.909898 4.012098 4.677475 16 C 4.370405 4.001729 5.001616 3.847524 4.728501 17 C 3.636325 3.178618 5.446385 4.196076 5.194554 18 H 6.029743 4.316291 6.965361 5.051115 5.632136 19 H 4.794567 4.845991 4.839246 4.104807 4.924763 20 H 3.203717 3.276596 5.772846 4.778498 5.844413 21 H 4.959563 3.049576 5.503137 3.410980 3.943498 22 O 4.092581 2.690425 6.006307 4.324954 5.211507 23 O 5.185608 4.173661 5.278686 3.702080 4.355290 11 12 13 14 15 11 H 0.000000 12 C 2.179053 0.000000 13 H 2.393807 1.111344 0.000000 14 H 3.074528 1.111536 1.775883 0.000000 15 C 3.371690 3.537210 2.801878 4.493361 0.000000 16 C 2.981965 4.030721 3.875455 5.141582 2.288081 17 C 3.612238 3.930066 3.818333 4.980132 2.282632 18 H 4.368448 4.551534 3.705814 5.441299 1.096977 19 H 3.160886 4.631601 4.607459 5.728920 3.260956 20 H 4.347475 4.437521 4.502362 5.409273 3.256658 21 H 2.983840 2.755178 1.837909 3.595295 1.100357 22 O 3.864175 3.643151 3.218922 4.591730 1.458425 23 O 2.758208 3.812652 3.317223 4.874864 1.458444 16 17 18 19 20 16 C 0.000000 17 C 1.344264 0.000000 18 H 2.998747 2.995214 0.000000 19 H 1.068080 2.244769 3.904797 0.000000 20 H 2.241074 1.068601 3.905231 2.893312 0.000000 21 H 2.983625 2.979375 1.874030 3.888648 3.884131 22 O 2.264037 1.402013 2.083411 3.325123 2.065672 23 O 1.403660 2.257114 2.085818 2.067499 3.318335 21 22 23 21 H 0.000000 22 O 2.083263 0.000000 23 O 2.075610 2.337582 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.555559 0.715248 -0.731982 2 6 0 -1.683280 1.414268 0.216230 3 6 0 -1.007328 0.728322 1.151723 4 6 0 -2.500070 -0.621405 -0.848882 5 1 0 -3.234050 1.325369 -1.322077 6 1 0 -1.609445 2.493567 0.117056 7 1 0 -0.329420 1.207931 1.852483 8 1 0 -3.121669 -1.173681 -1.547706 9 6 0 -1.537391 -1.440621 -0.036872 10 1 0 -1.951307 -2.446656 0.163017 11 1 0 -0.617267 -1.600705 -0.644988 12 6 0 -1.157223 -0.760897 1.291877 13 1 0 -0.223063 -1.217047 1.684759 14 1 0 -1.940692 -0.959283 2.054984 15 6 0 2.324003 -0.621172 0.680812 16 6 0 1.713695 0.097071 -1.404126 17 6 0 1.701700 1.168388 -0.592226 18 1 0 3.379308 -0.795592 0.924257 19 1 0 1.512973 -0.100322 -2.434438 20 1 0 1.477535 2.208523 -0.691099 21 1 0 1.575182 -1.113331 1.319430 22 8 0 2.075595 0.815601 0.712145 23 8 0 2.085735 -1.053599 -0.691521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8295534 0.7311938 0.7031662 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.3413561446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003265 0.002677 0.000282 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.577719908911E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9984 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 -0.000077332 0.000026967 0.000052258 2 6 0.000359998 0.000210478 -0.000103281 3 6 0.000179312 0.000692147 -0.000212018 4 6 -0.000013287 -0.000161750 0.000112193 5 1 -0.000018200 -0.000003177 -0.000039743 6 1 0.000092000 -0.000015548 0.000051783 7 1 -0.000098810 -0.000261061 0.000667475 8 1 -0.000034499 -0.000003580 -0.000060439 9 6 -0.000144416 -0.000098197 0.000044819 10 1 0.000057304 -0.000038747 0.000037025 11 1 0.000024751 0.000036406 -0.000031095 12 6 -0.000759075 0.000278237 0.000097666 13 1 0.000635714 -0.000901792 -0.000568760 14 1 -0.000067796 0.000119260 -0.000045618 15 6 -0.000117048 0.000934987 0.000628865 16 6 0.000291339 0.000666456 -0.000153393 17 6 0.000772835 -0.003034352 -0.001817914 18 1 0.000139620 0.000088601 0.000060686 19 1 0.000149555 -0.000028771 0.000099242 20 1 0.000047036 -0.000190884 0.000145240 21 1 0.000299147 -0.000016398 0.001229988 22 8 -0.000831004 0.001448701 -0.000367907 23 8 -0.000887146 0.000252017 0.000172929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034352 RMS 0.000590677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274305 RMS 0.000307923 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00165 -0.00020 0.00046 0.00382 0.00586 Eigenvalues --- 0.00715 0.00832 0.00895 0.01074 0.01468 Eigenvalues --- 0.01619 0.01634 0.01853 0.02043 0.02164 Eigenvalues --- 0.02438 0.02614 0.02698 0.03254 0.03344 Eigenvalues --- 0.03426 0.03757 0.03988 0.04741 0.05520 Eigenvalues --- 0.05674 0.05814 0.06359 0.07097 0.07702 Eigenvalues --- 0.08170 0.08757 0.09920 0.10438 0.10704 Eigenvalues --- 0.10983 0.13098 0.14319 0.14948 0.20649 Eigenvalues --- 0.22621 0.23091 0.23563 0.23975 0.24521 Eigenvalues --- 0.24775 0.25066 0.25291 0.25748 0.26476 Eigenvalues --- 0.27322 0.27388 0.28052 0.31358 0.31788 Eigenvalues --- 0.33218 0.34919 0.38312 0.39764 0.42033 Eigenvalues --- 0.64331 0.65125 0.71326 Eigenvectors required to have negative eigenvalues: R11 R12 R18 R8 D48 1 -0.42911 -0.33911 0.28164 -0.22796 0.18387 D50 D49 D51 D47 D15 1 0.17442 0.16760 -0.13790 -0.13434 0.12615 RFO step: Lambda0=3.827770698D-04 Lambda=-2.25223228D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.02779219 RMS(Int)= 0.00384781 Iteration 2 RMS(Cart)= 0.00456140 RMS(Int)= 0.00015252 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00015245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76998 -0.00019 0.00000 0.00020 0.00025 2.77023 R2 2.53772 -0.00015 0.00000 0.00013 0.00015 2.53787 R3 2.05347 0.00001 0.00000 -0.00006 -0.00006 2.05341 R4 2.53715 0.00019 0.00000 0.00035 0.00037 2.53752 R5 2.05292 0.00000 0.00000 -0.00015 -0.00015 2.05277 R6 2.05333 0.00050 0.00000 0.00046 0.00051 2.05384 R7 2.84081 -0.00037 0.00000 0.00046 0.00026 2.84107 R8 6.14491 0.00014 0.00000 -0.05010 -0.05036 6.09454 R9 2.05255 0.00000 0.00000 -0.00017 -0.00017 2.05238 R10 2.83914 -0.00001 0.00000 0.00046 0.00044 2.83957 R11 6.00672 0.00026 0.00000 -0.07395 -0.07408 5.93264 R12 6.19187 0.00016 0.00000 -0.10809 -0.10808 6.08379 R13 2.09017 0.00000 0.00000 -0.00024 -0.00024 2.08993 R14 2.10606 0.00001 0.00000 -0.00022 -0.00022 2.10584 R15 2.91050 -0.00015 0.00000 -0.00026 -0.00030 2.91020 R16 2.10014 -0.00093 0.00000 -0.00344 -0.00351 2.09663 R17 2.10050 -0.00007 0.00000 0.00045 0.00045 2.10095 R18 3.47314 -0.00032 0.00000 0.24928 0.24951 3.72265 R19 2.07299 -0.00013 0.00000 0.00057 0.00057 2.07356 R20 2.07937 0.00056 0.00000 -0.00314 -0.00277 2.07660 R21 2.75602 0.00035 0.00000 -0.00077 -0.00076 2.75527 R22 2.75606 0.00016 0.00000 0.00065 0.00080 2.75686 R23 2.54029 0.00098 0.00000 -0.00016 -0.00022 2.54007 R24 2.01838 -0.00005 0.00000 0.00006 0.00006 2.01844 R25 2.65253 0.00127 0.00000 -0.00008 0.00006 2.65260 R26 2.01936 0.00010 0.00000 0.00081 0.00091 2.02027 R27 2.64942 0.00090 0.00000 0.00049 0.00063 2.65005 A1 2.10178 -0.00005 0.00000 -0.00048 -0.00048 2.10131 A2 2.04327 0.00003 0.00000 0.00022 0.00022 2.04349 A3 2.13813 0.00003 0.00000 0.00026 0.00026 2.13839 A4 2.10214 -0.00002 0.00000 -0.00056 -0.00057 2.10158 A5 2.04336 -0.00002 0.00000 -0.00002 -0.00002 2.04334 A6 2.13765 0.00004 0.00000 0.00057 0.00057 2.13822 A7 2.13882 0.00003 0.00000 0.00112 0.00122 2.14003 A8 2.11868 0.00003 0.00000 -0.00191 -0.00201 2.11668 A9 1.54740 -0.00001 0.00000 -0.00331 -0.00296 1.54444 A10 2.02567 -0.00007 0.00000 0.00079 0.00079 2.02645 A11 1.84122 0.00007 0.00000 0.01815 0.01770 1.85891 A12 2.13940 -0.00004 0.00000 0.00041 0.00044 2.13984 A13 2.12018 0.00006 0.00000 -0.00114 -0.00121 2.11897 A14 2.02326 -0.00003 0.00000 0.00073 0.00077 2.02402 A15 1.54900 -0.00006 0.00000 0.01101 0.01094 1.55994 A16 1.93247 -0.00003 0.00000 0.00107 0.00114 1.93361 A17 1.88855 0.00000 0.00000 0.00045 0.00043 1.88897 A18 1.96470 -0.00002 0.00000 -0.00299 -0.00306 1.96164 A19 1.85139 0.00001 0.00000 0.00035 0.00034 1.85173 A20 1.91545 0.00001 0.00000 0.00058 0.00058 1.91604 A21 1.90747 0.00002 0.00000 0.00074 0.00077 1.90824 A22 1.96208 0.00001 0.00000 -0.00291 -0.00283 1.95926 A23 1.93451 0.00003 0.00000 0.00182 0.00159 1.93610 A24 1.88714 -0.00002 0.00000 -0.00068 -0.00064 1.88650 A25 1.90851 0.00008 0.00000 0.00321 0.00320 1.91171 A26 1.91723 0.00001 0.00000 -0.00086 -0.00092 1.91631 A27 1.85096 -0.00012 0.00000 -0.00053 -0.00035 1.85062 A28 2.38765 0.00082 0.00000 -0.01031 -0.01087 2.37678 A29 2.04290 0.00001 0.00000 -0.00261 -0.00283 2.04007 A30 1.89202 0.00005 0.00000 -0.00069 -0.00062 1.89140 A31 1.89530 0.00008 0.00000 -0.00073 -0.00085 1.89446 A32 1.88836 0.00011 0.00000 0.00252 0.00254 1.89090 A33 1.87791 0.00031 0.00000 0.00208 0.00250 1.88041 A34 1.85927 -0.00064 0.00000 -0.00039 -0.00058 1.85869 A35 2.38653 -0.00013 0.00000 0.00003 0.00008 2.38661 A36 1.92736 0.00017 0.00000 -0.00040 -0.00051 1.92685 A37 1.96929 -0.00004 0.00000 0.00036 0.00042 1.96971 A38 1.79620 -0.00033 0.00000 -0.01077 -0.01110 1.78509 A39 1.57738 0.00001 0.00000 -0.01746 -0.01737 1.56001 A40 1.25472 0.00010 0.00000 0.04177 0.04191 1.29663 A41 2.07161 -0.00035 0.00000 -0.00465 -0.00504 2.06657 A42 0.99797 0.00020 0.00000 0.03984 0.03991 1.03788 A43 2.37707 0.00060 0.00000 0.00025 0.00011 2.37718 A44 1.93799 -0.00114 0.00000 0.00011 0.00013 1.93812 A45 1.96812 0.00053 0.00000 -0.00035 -0.00024 1.96788 A46 2.50891 -0.00070 0.00000 -0.05980 -0.05918 2.44973 A47 1.84765 0.00123 0.00000 0.00032 0.00041 1.84806 A48 1.85245 0.00038 0.00000 0.00043 0.00057 1.85302 D1 -0.22146 0.00007 0.00000 -0.00415 -0.00423 -0.22569 D2 2.91187 0.00006 0.00000 -0.00597 -0.00603 2.90584 D3 2.92057 0.00005 0.00000 -0.00331 -0.00336 2.91721 D4 -0.22928 0.00005 0.00000 -0.00513 -0.00516 -0.23444 D5 -3.12906 -0.00001 0.00000 0.00122 0.00124 -3.12782 D6 -0.01682 0.00000 0.00000 0.00124 0.00121 -0.01561 D7 0.01208 0.00001 0.00000 0.00033 0.00032 0.01239 D8 3.12431 0.00001 0.00000 0.00035 0.00029 3.12461 D9 3.10950 0.00002 0.00000 -0.00373 -0.00370 3.10580 D10 -0.03900 -0.00009 0.00000 -0.00452 -0.00438 -0.04338 D11 1.83518 -0.00001 0.00000 0.01455 0.01435 1.84952 D12 -0.02337 0.00002 0.00000 -0.00181 -0.00179 -0.02516 D13 3.11132 -0.00009 0.00000 -0.00260 -0.00247 3.10884 D14 -1.29769 -0.00001 0.00000 0.01647 0.01625 -1.28144 D15 -1.06606 0.00000 0.00000 0.01890 0.01862 -1.04743 D16 2.08210 0.00010 0.00000 0.01966 0.01928 2.10138 D17 0.48372 0.00006 0.00000 0.01469 0.01462 0.49833 D18 2.62561 0.00019 0.00000 0.01811 0.01791 2.64352 D19 -1.63572 0.00005 0.00000 0.01807 0.01799 -1.61773 D20 -2.66436 -0.00004 0.00000 0.01395 0.01398 -2.65037 D21 -0.52247 0.00009 0.00000 0.01737 0.01728 -0.50519 D22 1.49939 -0.00005 0.00000 0.01734 0.01736 1.51675 D23 -1.22826 0.00002 0.00000 0.00755 0.00739 -1.22087 D24 0.91363 0.00015 0.00000 0.01097 0.01069 0.92432 D25 2.93549 0.00001 0.00000 0.01094 0.01077 2.94626 D26 -1.56675 -0.00037 0.00000 0.02059 0.02037 -1.54638 D27 0.84005 0.00019 0.00000 0.01192 0.01207 0.85213 D28 2.82780 0.00073 0.00000 0.01199 0.01188 2.83968 D29 0.56760 -0.00033 0.00000 0.02023 0.01999 0.58758 D30 2.97440 0.00023 0.00000 0.01155 0.01169 2.98609 D31 -1.32104 0.00077 0.00000 0.01163 0.01150 -1.30955 D32 2.61441 -0.00005 0.00000 0.00850 0.00854 2.62295 D33 -1.64671 -0.00006 0.00000 0.00978 0.00983 -1.63689 D34 0.46311 -0.00004 0.00000 0.00912 0.00915 0.47226 D35 -0.55469 -0.00005 0.00000 0.00852 0.00851 -0.54618 D36 1.46737 -0.00005 0.00000 0.00979 0.00980 1.47718 D37 -2.70599 -0.00003 0.00000 0.00913 0.00913 -2.69686 D38 1.80623 0.00015 0.00000 0.00097 0.00098 1.80721 D39 -0.66252 0.00002 0.00000 -0.01624 -0.01629 -0.67881 D40 -2.81898 -0.00008 0.00000 -0.01890 -0.01870 -2.83768 D41 1.43965 0.00000 0.00000 -0.01961 -0.01959 1.42005 D42 -2.82329 0.00005 0.00000 -0.01594 -0.01602 -2.83931 D43 1.30344 -0.00004 0.00000 -0.01860 -0.01843 1.28501 D44 -0.72112 0.00004 0.00000 -0.01931 -0.01932 -0.74044 D45 1.43643 0.00002 0.00000 -0.01711 -0.01721 1.41922 D46 -0.72003 -0.00007 0.00000 -0.01977 -0.01961 -0.73965 D47 -2.74459 0.00001 0.00000 -0.02048 -0.02051 -2.76510 D48 -0.83086 -0.00030 0.00000 -0.01065 -0.01067 -0.84153 D49 1.34179 -0.00021 0.00000 -0.01084 -0.01091 1.33088 D50 -2.87505 -0.00022 0.00000 -0.01049 -0.01053 -2.88558 D51 0.02664 -0.00013 0.00000 0.01371 0.01352 0.04016 D52 3.00092 0.00011 0.00000 0.01515 0.01496 3.01588 D53 0.85851 -0.00006 0.00000 0.01589 0.01574 0.87425 D54 -1.14398 0.00047 0.00000 0.01403 0.01387 -1.13011 D55 2.04495 0.00009 0.00000 -0.01056 -0.01072 2.03423 D56 -2.00649 0.00022 0.00000 -0.01259 -0.01296 -2.01945 D57 0.00822 0.00031 0.00000 -0.00915 -0.00912 -0.00090 D58 -2.03715 -0.00011 0.00000 0.00978 0.00984 -2.02731 D59 2.01913 -0.00039 0.00000 0.01211 0.01225 2.03138 D60 -0.00261 -0.00035 0.00000 0.00839 0.00839 0.00578 D61 1.83279 0.00000 0.00000 -0.04530 -0.04531 1.78748 D62 2.04494 0.00013 0.00000 -0.04896 -0.04894 1.99599 D63 0.01051 0.00005 0.00000 -0.00648 -0.00645 0.00406 D64 -3.13588 -0.00016 0.00000 -0.00380 -0.00381 -3.13969 D65 -1.30445 0.00008 0.00000 -0.04291 -0.04286 -1.34731 D66 -1.09231 0.00021 0.00000 -0.04656 -0.04649 -1.13879 D67 -3.12673 0.00013 0.00000 -0.00408 -0.00399 -3.13072 D68 0.01006 -0.00008 0.00000 -0.00141 -0.00136 0.00871 D69 -0.00435 0.00027 0.00000 -0.00452 -0.00455 -0.00890 D70 3.14048 0.00033 0.00000 -0.00274 -0.00273 3.13775 D71 1.68596 -0.00016 0.00000 0.00921 0.00901 1.69497 D72 1.93211 0.00008 0.00000 0.00746 0.00746 1.93957 D73 -0.01132 -0.00015 0.00000 0.00670 0.00665 -0.00467 D74 3.12667 -0.00031 0.00000 0.00871 0.00864 3.13530 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.177194 0.001800 NO RMS Displacement 0.030920 0.001200 NO Predicted change in Energy= 5.964549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308444 -0.065173 0.188888 2 6 0 -1.246193 -0.979241 0.847748 3 6 0 -2.089844 -0.525565 1.788775 4 6 0 -0.449333 1.263912 0.320364 5 1 0 0.487988 -0.512835 -0.399360 6 1 0 -1.227666 -2.018550 0.532319 7 1 0 -2.821476 -1.164246 2.276668 8 1 0 0.216650 1.973530 -0.161776 9 6 0 -1.573131 1.856682 1.122626 10 1 0 -1.272883 2.826140 1.562072 11 1 0 -2.416563 2.079713 0.429315 12 6 0 -2.063409 0.910158 2.234090 13 1 0 -3.065079 1.235364 2.583179 14 1 0 -1.391302 0.985561 3.116490 15 6 0 -5.479488 0.709892 1.061105 16 6 0 -4.450726 0.424416 -0.963592 17 6 0 -4.483511 -0.775207 -0.358145 18 1 0 -6.573444 0.770795 1.120854 19 1 0 -4.091972 0.819178 -1.888966 20 1 0 -4.156196 -1.766062 -0.590542 21 1 0 -4.911880 1.121846 1.907082 22 8 0 -5.105552 -0.689635 0.895778 23 8 0 -5.041586 1.401101 -0.146691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465943 0.000000 3 C 2.438234 1.342796 0.000000 4 C 1.342983 2.438207 2.837205 0.000000 5 H 1.086619 2.186365 3.381318 2.133871 0.000000 6 H 2.186000 1.086278 2.133315 3.380130 2.465495 7 H 3.447045 2.134843 1.086848 3.917925 4.305579 8 H 2.134244 3.446434 3.920464 1.086071 2.512386 9 C 2.482907 2.867910 2.527024 1.502638 3.489880 10 H 3.342973 3.871937 3.457274 2.158849 4.254014 11 H 3.017036 3.301826 2.956746 2.132462 3.980506 12 C 2.866012 2.481858 1.503431 2.528385 3.933141 13 H 3.875959 3.350305 2.164032 3.458796 4.957421 14 H 3.293551 3.004779 2.129387 2.963630 4.258887 15 C 5.301055 4.562837 3.680427 5.114498 6.264087 16 C 4.327402 3.939573 3.748566 4.285375 5.058427 17 C 4.270197 3.460641 3.225094 4.570883 4.978588 18 H 6.388868 5.613985 4.714800 6.195860 7.336387 19 H 4.406205 4.338476 4.398025 4.283427 4.996921 20 H 4.278519 3.340042 3.386707 4.873532 4.814101 21 H 5.054981 4.355918 3.269839 4.738373 6.095115 22 O 4.888956 3.870508 3.149422 5.082107 5.744242 23 O 4.966408 4.589112 4.021300 4.617981 5.856892 6 7 8 9 10 6 H 0.000000 7 H 2.512532 0.000000 8 H 4.301688 5.002185 0.000000 9 C 3.935128 3.466437 2.206050 0.000000 10 H 4.953126 4.339581 2.432551 1.105943 0.000000 11 H 4.268471 3.754988 2.700828 1.114361 1.774344 12 C 3.488814 2.208989 3.474133 1.540011 2.178882 13 H 4.262636 2.431341 4.341590 2.178339 2.604840 14 H 3.966030 2.715210 3.782674 2.183440 2.412047 15 C 5.079567 3.472033 5.961393 4.071675 4.735504 16 C 4.312070 3.959493 4.982676 3.832002 4.716560 17 C 3.597132 3.139419 5.448452 4.194024 5.192790 18 H 6.058396 4.376935 7.014064 5.116863 5.702199 19 H 4.703145 4.785461 4.783298 4.060869 4.887210 20 H 3.146562 3.219402 5.769763 4.767750 5.834000 21 H 5.032444 3.119712 5.595298 3.507507 4.033107 22 O 4.115351 2.710925 6.044559 4.360411 5.243469 23 O 5.167306 4.169240 5.289324 3.721411 4.376498 11 12 13 14 15 11 H 0.000000 12 C 2.179400 0.000000 13 H 2.402629 1.109488 0.000000 14 H 3.077213 1.111775 1.774360 0.000000 15 C 3.414246 3.617401 2.902103 4.584088 0.000000 16 C 2.969514 4.019999 3.893229 5.130499 2.288940 17 C 3.611501 3.926453 3.834805 4.973445 2.282928 18 H 4.412613 4.647487 3.829210 5.557274 1.097278 19 H 3.125759 4.595969 4.607363 5.689982 3.261911 20 H 4.342397 4.418195 4.502399 5.381278 3.257205 21 H 3.054163 2.874984 1.969941 3.725012 1.098891 22 O 3.888127 3.688502 3.273602 4.640420 1.458025 23 O 2.771830 3.844305 3.374350 4.913817 1.458869 16 17 18 19 20 16 C 0.000000 17 C 1.344148 0.000000 18 H 2.995134 2.990883 0.000000 19 H 1.068110 2.244723 3.901161 0.000000 20 H 2.241452 1.069082 3.899694 2.893699 0.000000 21 H 2.989957 2.985559 1.871413 3.895361 3.892197 22 O 2.264323 1.402348 2.082841 3.325456 2.066184 23 O 1.403694 2.256652 2.085796 2.067831 3.318409 21 22 23 21 H 0.000000 22 O 2.083677 0.000000 23 O 2.076726 2.337094 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.558464 0.719040 -0.726900 2 6 0 -1.676484 1.413820 0.215640 3 6 0 -1.005080 0.724828 1.152448 4 6 0 -2.512881 -0.618347 -0.840577 5 1 0 -3.234748 1.332664 -1.315836 6 1 0 -1.590748 2.491542 0.109974 7 1 0 -0.317340 1.198838 1.847838 8 1 0 -3.140583 -1.168320 -1.535610 9 6 0 -1.552404 -1.440946 -0.028952 10 1 0 -1.967113 -2.446912 0.168935 11 1 0 -0.631144 -1.600347 -0.635310 12 6 0 -1.176301 -0.761429 1.300874 13 1 0 -0.255710 -1.227717 1.708367 14 1 0 -1.972491 -0.943557 2.055165 15 6 0 2.379622 -0.630429 0.649845 16 6 0 1.673172 0.110629 -1.397350 17 6 0 1.684964 1.169908 -0.569990 18 1 0 3.448178 -0.791816 0.840008 19 1 0 1.430925 -0.074157 -2.421083 20 1 0 1.450905 2.210346 -0.645094 21 1 0 1.673077 -1.143957 1.316661 22 8 0 2.112691 0.801529 0.713726 23 8 0 2.083550 -1.046410 -0.716757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8366603 0.7260223 0.6980865 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.9614289656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002810 -0.002992 0.000558 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.576965106250E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9984 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 -0.000063669 0.000033197 0.000043605 2 6 0.000185629 0.000201676 -0.000075729 3 6 0.000198277 0.000524366 -0.000164815 4 6 -0.000029074 -0.000135675 0.000051548 5 1 -0.000017577 -0.000002393 -0.000025272 6 1 0.000087737 -0.000015532 0.000065301 7 1 0.000115271 -0.000181107 0.000613635 8 1 -0.000033242 -0.000005460 -0.000054806 9 6 -0.000070476 -0.000086594 0.000038344 10 1 0.000075470 -0.000044455 0.000032014 11 1 -0.000000929 0.000059417 0.000003193 12 6 -0.000824703 0.000104956 0.000090366 13 1 0.000653608 -0.000704917 -0.000541653 14 1 -0.000106716 0.000126618 -0.000021041 15 6 -0.000046614 0.001131756 0.000519622 16 6 0.000242956 0.000712716 0.000044762 17 6 0.000752568 -0.003371305 -0.001748803 18 1 0.000128881 0.000123706 0.000051954 19 1 0.000123997 -0.000012912 0.000116060 20 1 0.000069163 0.000072536 0.000259080 21 1 0.000124549 -0.000111047 0.000884414 22 8 -0.000654772 0.001233137 -0.000479609 23 8 -0.000910333 0.000347316 0.000297832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371305 RMS 0.000591519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242989 RMS 0.000292903 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00026 0.00004 0.00071 0.00370 0.00564 Eigenvalues --- 0.00712 0.00830 0.00895 0.01078 0.01468 Eigenvalues --- 0.01627 0.01631 0.01857 0.02046 0.02167 Eigenvalues --- 0.02444 0.02629 0.02699 0.03261 0.03348 Eigenvalues --- 0.03430 0.03766 0.03995 0.04758 0.05539 Eigenvalues --- 0.05675 0.05817 0.06373 0.07132 0.07702 Eigenvalues --- 0.08175 0.08759 0.09923 0.10438 0.10704 Eigenvalues --- 0.10984 0.13231 0.14319 0.14941 0.20697 Eigenvalues --- 0.22631 0.23126 0.23602 0.23989 0.24559 Eigenvalues --- 0.24781 0.25081 0.25301 0.25775 0.26476 Eigenvalues --- 0.27349 0.27389 0.28052 0.31404 0.31811 Eigenvalues --- 0.33215 0.34919 0.38337 0.39844 0.42035 Eigenvalues --- 0.64334 0.65160 0.71325 Eigenvectors required to have negative eigenvalues: R18 R12 A46 R11 D62 1 0.83412 -0.21758 -0.18375 -0.14043 -0.13519 D61 D66 D65 A40 A42 1 -0.12979 -0.12230 -0.11690 0.11543 0.10589 RFO step: Lambda0=1.270828243D-04 Lambda=-6.17434779D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.05850220 RMS(Int)= 0.00303485 Iteration 2 RMS(Cart)= 0.00343164 RMS(Int)= 0.00065283 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00065278 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77023 -0.00015 0.00000 -0.00053 -0.00040 2.76983 R2 2.53787 -0.00014 0.00000 0.00025 0.00026 2.53813 R3 2.05341 0.00000 0.00000 0.00022 0.00022 2.05363 R4 2.53752 0.00007 0.00000 -0.00015 -0.00003 2.53748 R5 2.05277 0.00000 0.00000 0.00014 0.00014 2.05291 R6 2.05384 0.00030 0.00000 0.00016 0.00033 2.05417 R7 2.84107 -0.00037 0.00000 -0.00217 -0.00248 2.83860 R8 6.09454 0.00006 0.00000 0.00565 0.00511 6.09966 R9 2.05238 0.00000 0.00000 0.00043 0.00043 2.05280 R10 2.83957 -0.00002 0.00000 -0.00042 -0.00054 2.83903 R11 5.93264 0.00029 0.00000 0.05382 0.05276 5.98540 R12 6.08379 0.00012 0.00000 -0.03481 -0.03491 6.04887 R13 2.08993 -0.00001 0.00000 0.00053 0.00053 2.09046 R14 2.10584 0.00001 0.00000 0.00035 0.00035 2.10618 R15 2.91020 -0.00010 0.00000 -0.00003 -0.00012 2.91008 R16 2.09663 -0.00086 0.00000 -0.00394 -0.00390 2.09273 R17 2.10095 -0.00007 0.00000 0.00033 0.00033 2.10128 R18 3.72265 -0.00019 0.00000 0.23567 0.23673 3.95938 R19 2.07356 -0.00012 0.00000 0.00024 0.00024 2.07380 R20 2.07660 0.00033 0.00000 -0.00171 -0.00026 2.07634 R21 2.75527 0.00053 0.00000 0.00117 0.00072 2.75599 R22 2.75686 -0.00007 0.00000 -0.00189 -0.00104 2.75582 R23 2.54007 0.00105 0.00000 0.00175 0.00139 2.54146 R24 2.01844 -0.00006 0.00000 0.00006 0.00006 2.01849 R25 2.65260 0.00124 0.00000 0.00028 0.00102 2.65361 R26 2.02027 -0.00012 0.00000 -0.00162 -0.00106 2.01921 R27 2.65005 0.00072 0.00000 0.00329 0.00336 2.65342 A1 2.10131 -0.00005 0.00000 0.00120 0.00126 2.10257 A2 2.04349 0.00002 0.00000 -0.00049 -0.00052 2.04297 A3 2.13839 0.00003 0.00000 -0.00071 -0.00074 2.13765 A4 2.10158 0.00000 0.00000 0.00005 0.00018 2.10175 A5 2.04334 -0.00002 0.00000 -0.00010 -0.00017 2.04318 A6 2.13822 0.00002 0.00000 0.00007 0.00000 2.13822 A7 2.14003 0.00001 0.00000 0.00184 0.00235 2.14239 A8 2.11668 0.00005 0.00000 0.00227 0.00180 2.11848 A9 1.54444 -0.00004 0.00000 0.00438 0.00555 1.54998 A10 2.02645 -0.00006 0.00000 -0.00417 -0.00425 2.02220 A11 1.85891 0.00001 0.00000 -0.02092 -0.02194 1.83697 A12 2.13984 -0.00002 0.00000 -0.00120 -0.00110 2.13874 A13 2.11897 0.00003 0.00000 0.00264 0.00245 2.12142 A14 2.02402 -0.00001 0.00000 -0.00144 -0.00135 2.02267 A15 1.55994 -0.00010 0.00000 -0.00478 -0.00468 1.55526 A16 1.93361 -0.00003 0.00000 -0.00172 -0.00158 1.93203 A17 1.88897 0.00002 0.00000 0.00046 0.00041 1.88939 A18 1.96164 0.00000 0.00000 0.00300 0.00284 1.96447 A19 1.85173 0.00001 0.00000 -0.00113 -0.00115 1.85058 A20 1.91604 0.00002 0.00000 -0.00158 -0.00152 1.91452 A21 1.90824 -0.00001 0.00000 0.00080 0.00083 1.90907 A22 1.95926 0.00000 0.00000 0.00505 0.00548 1.96474 A23 1.93610 0.00010 0.00000 -0.00324 -0.00315 1.93296 A24 1.88650 -0.00005 0.00000 -0.00138 -0.00163 1.88487 A25 1.91171 0.00000 0.00000 0.00121 0.00001 1.91172 A26 1.91631 0.00003 0.00000 -0.00095 -0.00096 1.91535 A27 1.85062 -0.00010 0.00000 -0.00110 -0.00011 1.85051 A28 2.37678 0.00070 0.00000 0.03346 0.02993 2.40671 A29 2.04007 0.00002 0.00000 -0.00391 -0.00417 2.03590 A30 1.89140 0.00007 0.00000 -0.00039 -0.00046 1.89094 A31 1.89446 0.00004 0.00000 -0.00042 -0.00047 1.89398 A32 1.89090 0.00006 0.00000 0.00379 0.00400 1.89489 A33 1.88041 0.00026 0.00000 0.00303 0.00366 1.88408 A34 1.85869 -0.00051 0.00000 -0.00203 -0.00252 1.85616 A35 2.38661 -0.00017 0.00000 -0.00239 -0.00195 2.38466 A36 1.92685 0.00029 0.00000 0.00391 0.00303 1.92988 A37 1.96971 -0.00013 0.00000 -0.00154 -0.00110 1.96861 A38 1.78509 -0.00034 0.00000 -0.03907 -0.03942 1.74567 A39 1.56001 -0.00001 0.00000 -0.02449 -0.02416 1.53585 A40 1.29663 0.00011 0.00000 0.08503 0.08468 1.38131 A41 2.06657 -0.00039 0.00000 -0.02432 -0.02610 2.04047 A42 1.03788 0.00024 0.00000 0.09719 0.09689 1.13477 A43 2.37718 0.00064 0.00000 0.00601 0.00526 2.38244 A44 1.93812 -0.00119 0.00000 -0.00670 -0.00598 1.93214 A45 1.96788 0.00055 0.00000 0.00069 0.00072 1.96861 A46 2.44973 -0.00059 0.00000 -0.08850 -0.08749 2.36224 A47 1.84806 0.00116 0.00000 0.00443 0.00461 1.85267 A48 1.85302 0.00025 0.00000 0.00045 0.00091 1.85392 D1 -0.22569 0.00006 0.00000 0.01112 0.01104 -0.21465 D2 2.90584 0.00006 0.00000 0.01218 0.01219 2.91803 D3 2.91721 0.00004 0.00000 0.01140 0.01129 2.92851 D4 -0.23444 0.00004 0.00000 0.01246 0.01244 -0.22200 D5 -3.12782 -0.00002 0.00000 0.00090 0.00084 -3.12698 D6 -0.01561 0.00000 0.00000 0.00073 0.00061 -0.01500 D7 0.01239 0.00000 0.00000 0.00060 0.00057 0.01297 D8 3.12461 0.00002 0.00000 0.00043 0.00034 3.12494 D9 3.10580 0.00002 0.00000 0.00527 0.00541 3.11121 D10 -0.04338 -0.00006 0.00000 -0.00440 -0.00404 -0.04742 D11 1.84952 -0.00006 0.00000 -0.02598 -0.02619 1.82334 D12 -0.02516 0.00002 0.00000 0.00415 0.00419 -0.02097 D13 3.10884 -0.00006 0.00000 -0.00552 -0.00526 3.10358 D14 -1.28144 -0.00006 0.00000 -0.02710 -0.02740 -1.30884 D15 -1.04743 -0.00005 0.00000 -0.02538 -0.02701 -1.07445 D16 2.10138 0.00003 0.00000 -0.01620 -0.01807 2.08331 D17 0.49833 0.00001 0.00000 -0.01184 -0.01217 0.48617 D18 2.64352 0.00009 0.00000 -0.00901 -0.01052 2.63300 D19 -1.61773 0.00000 0.00000 -0.01291 -0.01332 -1.63104 D20 -2.65037 -0.00007 0.00000 -0.02089 -0.02097 -2.67134 D21 -0.50519 0.00001 0.00000 -0.01806 -0.01933 -0.52451 D22 1.51675 -0.00008 0.00000 -0.02196 -0.02212 1.49463 D23 -1.22087 0.00004 0.00000 -0.00436 -0.00526 -1.22613 D24 0.92432 0.00012 0.00000 -0.00153 -0.00361 0.92070 D25 2.94626 0.00003 0.00000 -0.00543 -0.00641 2.93985 D26 -1.54638 -0.00044 0.00000 0.06856 0.06699 -1.47939 D27 0.85213 0.00015 0.00000 0.05862 0.05896 0.91109 D28 2.83968 0.00072 0.00000 0.05541 0.05526 2.89494 D29 0.58758 -0.00040 0.00000 0.06915 0.06734 0.65492 D30 2.98609 0.00019 0.00000 0.05922 0.05931 3.04540 D31 -1.30955 0.00076 0.00000 0.05601 0.05561 -1.25394 D32 2.62295 -0.00006 0.00000 -0.01861 -0.01857 2.60438 D33 -1.63689 -0.00006 0.00000 -0.02064 -0.02058 -1.65746 D34 0.47226 -0.00006 0.00000 -0.01745 -0.01746 0.45479 D35 -0.54618 -0.00004 0.00000 -0.01877 -0.01879 -0.56497 D36 1.47718 -0.00004 0.00000 -0.02080 -0.02080 1.45638 D37 -2.69686 -0.00004 0.00000 -0.01761 -0.01769 -2.71455 D38 1.80721 0.00013 0.00000 0.05187 0.05199 1.85920 D39 -0.67881 0.00006 0.00000 0.02207 0.02208 -0.65673 D40 -2.83768 -0.00008 0.00000 0.02182 0.02228 -2.81539 D41 1.42005 0.00002 0.00000 0.02299 0.02296 1.44301 D42 -2.83931 0.00009 0.00000 0.02333 0.02324 -2.81607 D43 1.28501 -0.00005 0.00000 0.02308 0.02344 1.30845 D44 -0.74044 0.00005 0.00000 0.02425 0.02412 -0.71633 D45 1.41922 0.00007 0.00000 0.02512 0.02501 1.44423 D46 -0.73965 -0.00007 0.00000 0.02488 0.02521 -0.71443 D47 -2.76510 0.00003 0.00000 0.02605 0.02589 -2.73921 D48 -0.84153 -0.00029 0.00000 -0.10221 -0.10302 -0.94455 D49 1.33088 -0.00022 0.00000 -0.09716 -0.09820 1.23268 D50 -2.88558 -0.00024 0.00000 -0.09826 -0.09939 -2.98497 D51 0.04016 -0.00019 0.00000 0.10383 0.10331 0.14348 D52 3.01588 0.00011 0.00000 0.01519 0.01516 3.03105 D53 0.87425 -0.00005 0.00000 0.01543 0.01553 0.88978 D54 -1.13011 0.00039 0.00000 0.01433 0.01455 -1.11556 D55 2.03423 0.00007 0.00000 -0.00294 -0.00308 2.03115 D56 -2.01945 0.00019 0.00000 -0.00553 -0.00591 -2.02535 D57 -0.00090 0.00026 0.00000 -0.00120 -0.00099 -0.00189 D58 -2.02731 -0.00014 0.00000 -0.00046 -0.00039 -2.02769 D59 2.03138 -0.00037 0.00000 0.00266 0.00267 2.03404 D60 0.00578 -0.00030 0.00000 -0.00218 -0.00247 0.00331 D61 1.78748 -0.00001 0.00000 -0.08623 -0.08599 1.70149 D62 1.99599 0.00011 0.00000 -0.11352 -0.11271 1.88328 D63 0.00406 0.00009 0.00000 -0.00835 -0.00844 -0.00438 D64 -3.13969 -0.00017 0.00000 -0.00882 -0.00934 3.13415 D65 -1.34731 0.00008 0.00000 -0.08345 -0.08283 -1.43013 D66 -1.13879 0.00020 0.00000 -0.11074 -0.10955 -1.24834 D67 -3.13072 0.00018 0.00000 -0.00557 -0.00528 -3.13601 D68 0.00871 -0.00009 0.00000 -0.00604 -0.00618 0.00253 D69 -0.00890 0.00024 0.00000 0.00497 0.00526 -0.00364 D70 3.13775 0.00031 0.00000 0.00704 0.00763 -3.13781 D71 1.69497 -0.00017 0.00000 -0.00697 -0.00731 1.68766 D72 1.93957 0.00005 0.00000 -0.00322 -0.00328 1.93629 D73 -0.00467 -0.00011 0.00000 0.00442 0.00436 -0.00031 D74 3.13530 -0.00031 0.00000 0.00408 0.00370 3.13900 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.282811 0.001800 NO RMS Displacement 0.059121 0.001200 NO Predicted change in Energy=-2.068778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319633 -0.048466 0.148005 2 6 0 -1.215821 -0.986334 0.830363 3 6 0 -2.046668 -0.554723 1.792891 4 6 0 -0.482674 1.276859 0.292566 5 1 0 0.466088 -0.475870 -0.469215 6 1 0 -1.177330 -2.025156 0.514877 7 1 0 -2.746034 -1.211412 2.304029 8 1 0 0.153139 2.001806 -0.207669 9 6 0 -1.589411 1.845486 1.134500 10 1 0 -1.283638 2.809304 1.583152 11 1 0 -2.452044 2.076347 0.467584 12 6 0 -2.044908 0.878387 2.242958 13 1 0 -3.047723 1.176930 2.605763 14 1 0 -1.364162 0.962768 3.118114 15 6 0 -5.536153 0.757722 1.023208 16 6 0 -4.379391 0.408350 -0.921670 17 6 0 -4.488141 -0.782461 -0.306163 18 1 0 -6.629723 0.847889 1.006479 19 1 0 -3.942315 0.779591 -1.822819 20 1 0 -4.178284 -1.786484 -0.500232 21 1 0 -5.020996 1.170752 1.901434 22 8 0 -5.190128 -0.653940 0.903081 23 8 0 -4.999089 1.414429 -0.162955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465730 0.000000 3 C 2.438154 1.342778 0.000000 4 C 1.343119 2.439011 2.837560 0.000000 5 H 1.086735 2.185932 3.381905 2.133663 0.000000 6 H 2.185759 1.086353 2.133364 3.381608 2.463645 7 H 3.447941 2.136328 1.087021 3.919218 4.306928 8 H 2.133924 3.446817 3.921381 1.086297 2.511019 9 C 2.484464 2.872503 2.530526 1.502350 3.490798 10 H 3.340030 3.870162 3.455847 2.157670 4.250425 11 H 3.027233 3.322630 2.973768 2.132658 3.988345 12 C 2.867832 2.481934 1.502121 2.530491 3.936369 13 H 3.871000 3.344790 2.159049 3.455480 4.953191 14 H 3.306839 3.009121 2.127160 2.976474 4.276497 15 C 5.350515 4.663067 3.806761 5.132348 6.306820 16 C 4.223094 3.875943 3.706473 4.172899 4.946234 17 C 4.256933 3.470063 3.227799 4.543462 4.966384 18 H 6.430993 5.718892 4.856970 6.203217 7.367533 19 H 4.206383 4.194239 4.295024 4.085492 4.779377 20 H 4.281367 3.344684 3.364437 4.865196 4.825854 21 H 5.163702 4.503284 3.440301 4.816231 6.199954 22 O 4.965729 3.988845 3.268478 5.124533 5.823031 23 O 4.912643 4.589494 4.052121 4.541413 5.790957 6 7 8 9 10 6 H 0.000000 7 H 2.514771 0.000000 8 H 4.302167 5.003858 0.000000 9 C 3.941524 3.471339 2.205070 0.000000 10 H 4.952223 4.338712 2.433808 1.106223 0.000000 11 H 4.295284 3.777343 2.692304 1.114544 1.773947 12 C 3.488484 2.205123 3.478370 1.539947 2.177915 13 H 4.257173 2.426156 4.340661 2.176754 2.611968 14 H 3.967296 2.701733 3.800347 2.182809 2.402559 15 C 5.196360 3.647295 5.952382 4.095411 4.754620 16 C 4.270692 3.961895 4.857235 3.751958 4.649989 17 C 3.630409 3.167339 5.413255 4.169443 5.170989 18 H 6.182608 4.583383 6.986623 5.139683 5.723664 19 H 4.580019 4.735616 4.568946 3.926580 4.773776 20 H 3.176969 3.200926 5.761767 4.750350 5.817279 21 H 5.187498 3.318469 5.648950 3.580395 4.093165 22 O 4.258343 2.871764 6.069371 4.389288 5.264715 23 O 5.186139 4.249389 5.185795 3.673569 4.335798 11 12 13 14 15 11 H 0.000000 12 C 2.180096 0.000000 13 H 2.394910 1.107426 0.000000 14 H 3.073899 1.111950 1.772780 0.000000 15 C 3.399886 3.700154 2.978674 4.672920 0.000000 16 C 2.902915 3.960507 3.847965 5.071374 2.289697 17 C 3.594046 3.902028 3.793854 4.952852 2.288607 18 H 4.387770 4.748719 3.936585 5.674357 1.097408 19 H 3.024638 4.487812 4.535473 5.576132 3.262005 20 H 4.340282 4.379261 4.439279 5.345101 3.261544 21 H 3.078237 3.009852 2.095214 3.859533 1.098754 22 O 3.891174 3.746426 3.292583 4.707242 1.458408 23 O 2.706133 3.847459 3.395590 4.917530 1.458317 16 17 18 19 20 16 C 0.000000 17 C 1.344881 0.000000 18 H 2.995822 2.994569 0.000000 19 H 1.068141 2.244589 3.902788 0.000000 20 H 2.243959 1.068521 3.901238 2.896491 0.000000 21 H 2.993798 2.995406 1.869008 3.897001 3.901719 22 O 2.261741 1.404128 2.082934 3.323038 2.067795 23 O 1.404232 2.260067 2.085069 2.067592 3.321645 21 22 23 21 H 0.000000 22 O 2.086820 0.000000 23 O 2.078837 2.334755 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.557574 0.653518 -0.772042 2 6 0 -1.717593 1.418836 0.153746 3 6 0 -1.045145 0.795955 1.135014 4 6 0 -2.478730 -0.686629 -0.813966 5 1 0 -3.231967 1.218640 -1.409869 6 1 0 -1.663830 2.492865 -0.000313 7 1 0 -0.390352 1.322101 1.824964 8 1 0 -3.075335 -1.286017 -1.495755 9 6 0 -1.523526 -1.445657 0.062686 10 1 0 -1.932362 -2.441974 0.315541 11 1 0 -0.591068 -1.633946 -0.518071 12 6 0 -1.175608 -0.684203 1.355194 13 1 0 -0.246012 -1.099517 1.790807 14 1 0 -1.971033 -0.849779 2.114349 15 6 0 2.449642 -0.621667 0.617092 16 6 0 1.582715 0.085853 -1.380548 17 6 0 1.664331 1.163636 -0.580281 18 1 0 3.529994 -0.781866 0.724236 19 1 0 1.253539 -0.119134 -2.375812 20 1 0 1.431526 2.203821 -0.654806 21 1 0 1.802052 -1.123199 1.349454 22 8 0 2.190510 0.812435 0.673262 23 8 0 2.046212 -1.059916 -0.714024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8357303 0.7240753 0.6954909 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.6217435675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.020110 -0.004381 -0.003260 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.579000669006E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9984 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 -0.000117239 0.000228630 0.000033924 2 6 0.000000435 0.000151902 -0.000095617 3 6 0.000344200 -0.000160949 -0.000091703 4 6 -0.000017266 -0.000337178 0.000008015 5 1 -0.000022044 0.000012698 0.000004044 6 1 0.000030413 0.000022278 0.000014178 7 1 0.000269509 -0.000320496 0.000281200 8 1 -0.000013765 -0.000025984 -0.000013195 9 6 -0.000030491 -0.000098420 -0.000097824 10 1 0.000057886 -0.000034722 -0.000014349 11 1 -0.000026700 -0.000069492 -0.000008004 12 6 -0.000432328 0.000509457 0.000146641 13 1 0.000130131 -0.000232686 -0.000137441 14 1 -0.000050743 0.000164092 0.000027691 15 6 0.000264010 0.000374815 0.000099952 16 6 0.000305645 -0.000068168 -0.000024495 17 6 -0.000187078 -0.000582716 -0.000413578 18 1 0.000082717 0.000071083 0.000012878 19 1 0.000020272 0.000023156 0.000016228 20 1 0.000114388 0.000132650 0.000243104 21 1 -0.000103313 -0.000519695 0.000251058 22 8 -0.000385084 0.000641494 -0.000295976 23 8 -0.000233555 0.000118252 0.000053271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641494 RMS 0.000217788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353034 RMS 0.000117408 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00066 0.00023 0.00078 0.00373 0.00559 Eigenvalues --- 0.00712 0.00832 0.00895 0.01089 0.01469 Eigenvalues --- 0.01629 0.01636 0.01858 0.02050 0.02167 Eigenvalues --- 0.02445 0.02638 0.02705 0.03271 0.03354 Eigenvalues --- 0.03437 0.03787 0.04005 0.04768 0.05560 Eigenvalues --- 0.05713 0.05822 0.06386 0.07176 0.07703 Eigenvalues --- 0.08182 0.08760 0.09934 0.10438 0.10704 Eigenvalues --- 0.10984 0.13376 0.14327 0.14954 0.20779 Eigenvalues --- 0.22687 0.23241 0.23658 0.24008 0.24598 Eigenvalues --- 0.24786 0.25096 0.25314 0.25824 0.26477 Eigenvalues --- 0.27373 0.27399 0.28055 0.31472 0.31832 Eigenvalues --- 0.33227 0.34950 0.38396 0.39935 0.42042 Eigenvalues --- 0.64352 0.65190 0.71333 Eigenvectors required to have negative eigenvalues: R18 A46 R12 D62 D66 1 0.83364 -0.19780 -0.18146 -0.17322 -0.15590 D61 A40 A42 D65 D53 1 -0.15188 0.14500 0.14451 -0.13457 0.10359 RFO step: Lambda0=8.547448387D-06 Lambda=-4.44856613D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.06146068 RMS(Int)= 0.00243494 Iteration 2 RMS(Cart)= 0.00221886 RMS(Int)= 0.00095675 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00095672 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00095672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76983 -0.00018 0.00000 -0.00138 -0.00144 2.76838 R2 2.53813 -0.00035 0.00000 -0.00065 -0.00092 2.53721 R3 2.05363 -0.00002 0.00000 0.00034 0.00034 2.05397 R4 2.53748 -0.00006 0.00000 -0.00037 -0.00014 2.53734 R5 2.05291 -0.00002 0.00000 0.00037 0.00037 2.05328 R6 2.05417 0.00014 0.00000 -0.00039 -0.00013 2.05404 R7 2.83860 0.00020 0.00000 -0.00028 0.00114 2.83973 R8 6.09966 -0.00006 0.00000 0.08328 0.08319 6.18284 R9 2.05280 -0.00002 0.00000 0.00084 0.00084 2.05365 R10 2.83903 -0.00002 0.00000 -0.00157 -0.00177 2.83726 R11 5.98540 0.00032 0.00000 0.18818 0.18614 6.17154 R12 6.04887 -0.00001 0.00000 0.11534 0.11598 6.16485 R13 2.09046 -0.00002 0.00000 0.00098 0.00098 2.09144 R14 2.10618 0.00001 0.00000 0.00110 0.00110 2.10728 R15 2.91008 -0.00004 0.00000 0.00032 0.00031 2.91039 R16 2.09273 -0.00026 0.00000 0.00417 0.00497 2.09771 R17 2.10128 0.00000 0.00000 -0.00069 -0.00069 2.10059 R18 3.95938 -0.00012 0.00000 -0.11635 -0.11501 3.84437 R19 2.07380 -0.00008 0.00000 -0.00067 -0.00067 2.07314 R20 2.07634 -0.00017 0.00000 0.00322 0.00408 2.08042 R21 2.75599 -0.00019 0.00000 -0.00172 -0.00376 2.75223 R22 2.75582 0.00000 0.00000 -0.00023 0.00071 2.75652 R23 2.54146 0.00014 0.00000 0.00102 0.00075 2.54221 R24 2.01849 0.00000 0.00000 0.00001 0.00001 2.01851 R25 2.65361 0.00035 0.00000 0.00179 0.00282 2.65643 R26 2.01921 -0.00008 0.00000 -0.00077 -0.00066 2.01855 R27 2.65342 0.00003 0.00000 -0.00071 -0.00157 2.65185 A1 2.10257 -0.00001 0.00000 0.00193 0.00191 2.10448 A2 2.04297 0.00001 0.00000 -0.00073 -0.00072 2.04225 A3 2.13765 0.00000 0.00000 -0.00120 -0.00119 2.13646 A4 2.10175 0.00002 0.00000 0.00154 0.00200 2.10375 A5 2.04318 -0.00003 0.00000 -0.00050 -0.00074 2.04244 A6 2.13822 0.00001 0.00000 -0.00101 -0.00125 2.13697 A7 2.14239 -0.00013 0.00000 -0.00181 -0.00260 2.13979 A8 2.11848 0.00007 0.00000 0.00520 0.00414 2.12262 A9 1.54998 -0.00006 0.00000 0.01651 0.01768 1.56766 A10 2.02220 0.00006 0.00000 -0.00353 -0.00171 2.02049 A11 1.83697 -0.00020 0.00000 -0.06581 -0.06567 1.77130 A12 2.13874 -0.00005 0.00000 -0.00222 -0.00215 2.13659 A13 2.12142 0.00007 0.00000 0.00523 0.00511 2.12653 A14 2.02267 -0.00002 0.00000 -0.00303 -0.00297 2.01970 A15 1.55526 -0.00014 0.00000 -0.02144 -0.02185 1.53341 A16 1.93203 -0.00003 0.00000 -0.00448 -0.00469 1.92734 A17 1.88939 -0.00005 0.00000 -0.00025 0.00006 1.88945 A18 1.96447 0.00009 0.00000 0.00885 0.00866 1.97314 A19 1.85058 0.00005 0.00000 -0.00153 -0.00156 1.84902 A20 1.91452 -0.00003 0.00000 -0.00259 -0.00231 1.91221 A21 1.90907 -0.00003 0.00000 -0.00056 -0.00074 1.90833 A22 1.96474 -0.00024 0.00000 0.00942 0.00917 1.97391 A23 1.93296 0.00011 0.00000 -0.00441 -0.00134 1.93162 A24 1.88487 0.00007 0.00000 -0.00052 -0.00133 1.88353 A25 1.91172 0.00007 0.00000 -0.00749 -0.01054 1.90118 A26 1.91535 0.00008 0.00000 0.00170 0.00213 1.91748 A27 1.85051 -0.00008 0.00000 0.00098 0.00167 1.85218 A28 2.40671 0.00007 0.00000 0.05978 0.05650 2.46321 A29 2.03590 -0.00001 0.00000 0.00176 0.00239 2.03829 A30 1.89094 -0.00002 0.00000 -0.00068 -0.00084 1.89010 A31 1.89398 0.00003 0.00000 0.00181 0.00211 1.89610 A32 1.89489 0.00002 0.00000 -0.00056 -0.00153 1.89336 A33 1.88408 0.00007 0.00000 -0.00214 -0.00185 1.88222 A34 1.85616 -0.00010 0.00000 -0.00035 -0.00051 1.85565 A35 2.38466 0.00000 0.00000 -0.00024 0.00036 2.38502 A36 1.92988 0.00003 0.00000 0.00058 -0.00061 1.92927 A37 1.96861 -0.00003 0.00000 -0.00035 0.00023 1.96884 A38 1.74567 -0.00009 0.00000 -0.02955 -0.02911 1.71656 A39 1.53585 -0.00008 0.00000 -0.00600 -0.00610 1.52975 A40 1.38131 0.00012 0.00000 0.04923 0.04798 1.42930 A41 2.04047 -0.00005 0.00000 -0.01880 -0.02068 2.01980 A42 1.13477 0.00019 0.00000 0.07232 0.07089 1.20566 A43 2.38244 0.00011 0.00000 0.00133 0.00178 2.38422 A44 1.93214 -0.00027 0.00000 -0.00201 -0.00120 1.93094 A45 1.96861 0.00016 0.00000 0.00068 -0.00058 1.96802 A46 2.36224 -0.00009 0.00000 -0.02449 -0.02529 2.33695 A47 1.85267 0.00035 0.00000 0.00238 0.00283 1.85550 A48 1.85392 -0.00001 0.00000 -0.00057 -0.00056 1.85336 D1 -0.21465 -0.00005 0.00000 0.02014 0.02049 -0.19416 D2 2.91803 -0.00007 0.00000 0.02309 0.02338 2.94141 D3 2.92851 0.00001 0.00000 0.01936 0.01948 2.94799 D4 -0.22200 -0.00002 0.00000 0.02231 0.02238 -0.19962 D5 -3.12698 0.00007 0.00000 -0.00045 -0.00072 -3.12770 D6 -0.01500 0.00003 0.00000 -0.00111 -0.00112 -0.01612 D7 0.01297 0.00001 0.00000 0.00038 0.00034 0.01330 D8 3.12494 -0.00003 0.00000 -0.00028 -0.00006 3.12488 D9 3.11121 -0.00002 0.00000 0.01159 0.01140 3.12260 D10 -0.04742 0.00003 0.00000 0.00169 0.00153 -0.04589 D11 1.82334 -0.00023 0.00000 -0.06486 -0.06435 1.75899 D12 -0.02097 0.00001 0.00000 0.00848 0.00834 -0.01264 D13 3.10358 0.00006 0.00000 -0.00142 -0.00153 3.10206 D14 -1.30884 -0.00020 0.00000 -0.06798 -0.06741 -1.37625 D15 -1.07445 -0.00014 0.00000 -0.07426 -0.07484 -1.14928 D16 2.08331 -0.00018 0.00000 -0.06494 -0.06556 2.01774 D17 0.48617 -0.00007 0.00000 -0.03786 -0.03820 0.44796 D18 2.63300 -0.00007 0.00000 -0.04408 -0.04633 2.58667 D19 -1.63104 -0.00007 0.00000 -0.04560 -0.04581 -1.67686 D20 -2.67134 -0.00002 0.00000 -0.04710 -0.04744 -2.71879 D21 -0.52451 -0.00002 0.00000 -0.05332 -0.05557 -0.58008 D22 1.49463 -0.00002 0.00000 -0.05484 -0.05505 1.43958 D23 -1.22613 0.00011 0.00000 -0.01688 -0.01836 -1.24449 D24 0.92070 0.00010 0.00000 -0.02310 -0.02649 0.89422 D25 2.93985 0.00010 0.00000 -0.02462 -0.02597 2.91387 D26 -1.47939 -0.00002 0.00000 0.07386 0.07269 -1.40670 D27 0.91109 0.00006 0.00000 0.06982 0.06990 0.98099 D28 2.89494 0.00023 0.00000 0.06585 0.06504 2.95997 D29 0.65492 0.00001 0.00000 0.07470 0.07288 0.72781 D30 3.04540 0.00009 0.00000 0.07065 0.07009 3.11549 D31 -1.25394 0.00025 0.00000 0.06668 0.06523 -1.18871 D32 2.60438 0.00006 0.00000 -0.03545 -0.03581 2.56857 D33 -1.65746 0.00007 0.00000 -0.03989 -0.04020 -1.69767 D34 0.45479 0.00005 0.00000 -0.03515 -0.03556 0.41924 D35 -0.56497 0.00002 0.00000 -0.03607 -0.03618 -0.60114 D36 1.45638 0.00003 0.00000 -0.04051 -0.04057 1.41580 D37 -2.71455 0.00001 0.00000 -0.03576 -0.03592 -2.75048 D38 1.85920 0.00017 0.00000 0.08131 0.08056 1.93976 D39 -0.65673 0.00005 0.00000 0.05252 0.05295 -0.60378 D40 -2.81539 0.00003 0.00000 0.05710 0.05605 -2.75935 D41 1.44301 0.00004 0.00000 0.05924 0.05884 1.50186 D42 -2.81607 0.00005 0.00000 0.05397 0.05460 -2.76147 D43 1.30845 0.00002 0.00000 0.05855 0.05770 1.36615 D44 -0.71633 0.00004 0.00000 0.06069 0.06050 -0.65583 D45 1.44423 0.00002 0.00000 0.05758 0.05819 1.50242 D46 -0.71443 0.00000 0.00000 0.06216 0.06129 -0.65315 D47 -2.73921 0.00001 0.00000 0.06430 0.06409 -2.67513 D48 -0.94455 -0.00015 0.00000 -0.15293 -0.15421 -1.09876 D49 1.23268 -0.00033 0.00000 -0.14928 -0.15089 1.08179 D50 -2.98497 -0.00024 0.00000 -0.15060 -0.15289 -3.13786 D51 0.14348 -0.00024 0.00000 0.15847 0.15917 0.30264 D52 3.03105 0.00018 0.00000 -0.01489 -0.01444 3.01661 D53 0.88978 0.00020 0.00000 -0.01480 -0.01379 0.87598 D54 -1.11556 0.00026 0.00000 -0.01298 -0.01145 -1.12701 D55 2.03115 0.00006 0.00000 0.01337 0.01378 2.04493 D56 -2.02535 0.00004 0.00000 0.01472 0.01516 -2.01019 D57 -0.00189 0.00008 0.00000 0.01178 0.01200 0.01011 D58 -2.02769 -0.00003 0.00000 -0.01047 -0.01069 -2.03838 D59 2.03404 -0.00008 0.00000 -0.01243 -0.01382 2.02022 D60 0.00331 -0.00008 0.00000 -0.01056 -0.01089 -0.00758 D61 1.70149 -0.00005 0.00000 -0.04269 -0.04233 1.65916 D62 1.88328 -0.00009 0.00000 -0.07814 -0.07677 1.80651 D63 -0.00438 0.00013 0.00000 -0.00205 -0.00230 -0.00668 D64 3.13415 0.00001 0.00000 -0.00050 -0.00137 3.13278 D65 -1.43013 -0.00006 0.00000 -0.03998 -0.03900 -1.46913 D66 -1.24834 -0.00010 0.00000 -0.07544 -0.07344 -1.32179 D67 -3.13601 0.00012 0.00000 0.00066 0.00103 -3.13498 D68 0.00253 0.00000 0.00000 0.00220 0.00195 0.00448 D69 -0.00364 0.00005 0.00000 0.00543 0.00580 0.00216 D70 -3.13781 0.00005 0.00000 0.00745 0.00827 -3.12954 D71 1.68766 -0.00007 0.00000 -0.02284 -0.02273 1.66493 D72 1.93629 0.00003 0.00000 -0.01297 -0.01432 1.92197 D73 -0.00031 -0.00005 0.00000 -0.00887 -0.00887 -0.00918 D74 3.13900 -0.00014 0.00000 -0.00772 -0.00817 3.13083 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.233716 0.001800 NO RMS Displacement 0.061671 0.001200 NO Predicted change in Energy=-2.659857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331745 -0.031004 0.120149 2 6 0 -1.162407 -1.002809 0.835495 3 6 0 -1.994712 -0.602405 1.810071 4 6 0 -0.543755 1.286797 0.265471 5 1 0 0.449852 -0.427931 -0.522449 6 1 0 -1.073729 -2.043431 0.535775 7 1 0 -2.638327 -1.291749 2.350468 8 1 0 0.045815 2.033184 -0.260194 9 6 0 -1.640899 1.820837 1.140296 10 1 0 -1.336630 2.781158 1.598640 11 1 0 -2.519858 2.054347 0.494999 12 6 0 -2.066190 0.834515 2.244035 13 1 0 -3.092183 1.091584 2.580907 14 1 0 -1.409861 0.956386 3.132854 15 6 0 -5.519578 0.827141 1.001590 16 6 0 -4.323703 0.397857 -0.904423 17 6 0 -4.507585 -0.778299 -0.277829 18 1 0 -6.606272 0.971566 0.959527 19 1 0 -3.838728 0.736674 -1.793772 20 1 0 -4.238703 -1.798164 -0.446839 21 1 0 -5.000474 1.222683 1.888205 22 8 0 -5.243850 -0.599560 0.903361 23 8 0 -4.921517 1.442397 -0.178053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464965 0.000000 3 C 2.438810 1.342704 0.000000 4 C 1.342634 2.439252 2.839040 0.000000 5 H 1.086912 2.184919 3.383339 2.132689 0.000000 6 H 2.184754 1.086550 2.132744 3.382951 2.459873 7 H 3.447335 2.134706 1.086952 3.922161 4.305425 8 H 2.132624 3.446388 3.923784 1.086743 2.507810 9 C 2.486744 2.880075 2.538875 1.501414 3.491836 10 H 3.332264 3.864085 3.453444 2.153859 4.241319 11 H 3.045823 3.362263 3.010568 2.132323 4.002010 12 C 2.875467 2.485270 1.502722 2.537140 3.946855 13 H 3.864653 3.340207 2.160609 3.448744 4.948308 14 H 3.348680 3.029445 2.126413 3.013502 4.328522 15 C 5.331694 4.728768 3.888692 5.050938 6.287447 16 C 4.143597 3.870784 3.713919 4.055475 4.859491 17 C 4.260807 3.532721 3.271819 4.502416 4.975820 18 H 6.409321 5.792168 4.946443 6.110254 7.344640 19 H 4.068335 4.135401 4.263943 3.924279 4.622173 20 H 4.325350 3.426451 3.399850 4.865903 4.885264 21 H 5.147308 4.559800 3.517336 4.743387 6.183998 22 O 5.006541 4.101877 3.373281 5.104521 5.872021 23 O 4.829683 4.597523 4.086568 4.402922 5.698099 6 7 8 9 10 6 H 0.000000 7 H 2.511195 0.000000 8 H 4.301830 5.007530 0.000000 9 C 3.952176 3.485337 2.202605 0.000000 10 H 4.947268 4.341455 2.434314 1.106741 0.000000 11 H 4.345657 3.827944 2.674593 1.115125 1.773783 12 C 3.490803 2.204466 3.488343 1.540111 2.176743 13 H 4.252651 2.437082 4.336530 2.171035 2.627065 14 H 3.982048 2.678688 3.845941 2.184248 2.385156 15 C 5.312508 3.822405 5.832688 4.006348 4.655288 16 C 4.312353 4.036034 4.709779 3.661036 4.568156 17 C 3.748850 3.265839 5.351468 4.121223 5.123069 18 H 6.314967 4.775134 6.845803 5.040721 5.608228 19 H 4.560810 4.767619 4.372925 3.822907 4.684962 20 H 3.323063 3.262298 5.750753 4.729139 5.794498 21 H 5.283549 3.480775 5.544147 3.493408 3.992048 22 O 4.428294 3.059737 6.022106 4.346920 5.213351 23 O 5.240803 4.368287 5.003015 3.555800 4.219044 11 12 13 14 15 11 H 0.000000 12 C 2.180121 0.000000 13 H 2.367589 1.110058 0.000000 14 H 3.065272 1.111584 1.775706 0.000000 15 C 3.280395 3.670098 2.907993 4.631282 0.000000 16 C 2.820673 3.898694 3.761040 5.010193 2.290695 17 C 3.545731 3.862820 3.697594 4.923189 2.288772 18 H 4.252879 4.720285 3.871964 5.632608 1.097056 19 H 2.951975 4.410822 4.452090 5.497210 3.263050 20 H 4.322422 4.346449 4.339632 5.329549 3.260493 21 H 2.964143 2.981160 2.034355 3.809537 1.100913 22 O 3.824932 3.735170 3.209953 4.700114 1.456416 23 O 2.568160 3.793273 3.328873 4.850777 1.458690 16 17 18 19 20 16 C 0.000000 17 C 1.345279 0.000000 18 H 3.002261 2.999594 0.000000 19 H 1.068149 2.245128 3.910900 0.000000 20 H 2.244798 1.068170 3.905721 2.898209 0.000000 21 H 2.989502 2.989744 1.871922 3.891377 3.893359 22 O 2.260441 1.403298 2.080333 3.321810 2.066402 23 O 1.405723 2.261148 2.086665 2.069064 3.322608 21 22 23 21 H 0.000000 22 O 2.085597 0.000000 23 O 2.079407 2.333012 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.552790 0.535048 -0.836189 2 6 0 -1.795344 1.414808 0.057354 3 6 0 -1.109106 0.907248 1.093846 4 6 0 -2.399102 -0.797330 -0.774435 5 1 0 -3.232212 1.011172 -1.538378 6 1 0 -1.814527 2.478366 -0.164155 7 1 0 -0.522218 1.526604 1.767215 8 1 0 -2.935974 -1.476765 -1.431053 9 6 0 -1.441175 -1.440500 0.186269 10 1 0 -1.829841 -2.421209 0.520968 11 1 0 -0.492491 -1.656752 -0.358467 12 6 0 -1.135756 -0.560935 1.413065 13 1 0 -0.170244 -0.883296 1.855895 14 1 0 -1.905696 -0.726431 2.197554 15 6 0 2.449078 -0.590557 0.627124 16 6 0 1.524945 0.032857 -1.374030 17 6 0 1.658804 1.148285 -0.633977 18 1 0 3.527417 -0.773388 0.712510 19 1 0 1.150790 -0.216152 -2.343021 20 1 0 1.443379 2.187935 -0.751050 21 1 0 1.807643 -1.033839 1.404345 22 8 0 2.229189 0.849093 0.612775 23 8 0 1.992891 -1.087815 -0.666091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8247193 0.7321722 0.7025900 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.0135544615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999345 0.035489 -0.001539 -0.006967 Ang= 4.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.581691639504E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9984 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 -0.000033709 -0.000043755 -0.000061691 2 6 -0.000248581 0.000132172 0.000058060 3 6 0.000532744 0.000585601 0.000146081 4 6 0.000017637 0.000009454 -0.000057969 5 1 -0.000007871 -0.000000901 0.000009610 6 1 -0.000022121 0.000005454 -0.000021329 7 1 0.000062582 -0.000101926 0.000197609 8 1 0.000033655 -0.000009634 0.000023803 9 6 0.000188977 -0.000059801 -0.000094770 10 1 -0.000050014 0.000012254 -0.000015557 11 1 0.000006620 -0.000197172 -0.000101226 12 6 -0.001327120 0.000307854 -0.000091012 13 1 0.000808859 -0.001030070 0.000067572 14 1 -0.000031543 0.000202292 -0.000056629 15 6 0.000783525 0.001223164 0.000328396 16 6 0.000062341 -0.000074999 0.000472584 17 6 -0.000012494 0.000356535 -0.000913597 18 1 0.000053831 0.000310814 -0.000024003 19 1 -0.000087028 0.000039537 0.000045574 20 1 0.000148772 -0.000005523 0.000087824 21 1 -0.000595498 -0.000624228 -0.000225020 22 8 -0.000382673 -0.000612996 0.000483064 23 8 0.000099109 -0.000424126 -0.000257373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327120 RMS 0.000378546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895512 RMS 0.000171447 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00066 0.00021 0.00075 0.00377 0.00553 Eigenvalues --- 0.00712 0.00831 0.00895 0.01095 0.01468 Eigenvalues --- 0.01623 0.01644 0.01856 0.02043 0.02166 Eigenvalues --- 0.02445 0.02640 0.02708 0.03274 0.03357 Eigenvalues --- 0.03437 0.03796 0.04005 0.04770 0.05559 Eigenvalues --- 0.05749 0.05821 0.06384 0.07188 0.07704 Eigenvalues --- 0.08185 0.08754 0.09930 0.10438 0.10704 Eigenvalues --- 0.10983 0.13431 0.14333 0.14970 0.20827 Eigenvalues --- 0.22733 0.23326 0.23685 0.24014 0.24605 Eigenvalues --- 0.24782 0.25092 0.25317 0.25846 0.26478 Eigenvalues --- 0.27376 0.27405 0.28058 0.31515 0.31844 Eigenvalues --- 0.33215 0.34975 0.38439 0.39938 0.42046 Eigenvalues --- 0.64374 0.65202 0.71342 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D66 R12 1 0.80623 -0.20899 -0.19493 -0.17648 -0.16571 A42 D61 A40 D65 D53 1 0.16554 -0.16461 0.15922 -0.14616 0.09409 RFO step: Lambda0=3.109043815D-05 Lambda=-3.49468467D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.04515865 RMS(Int)= 0.00178990 Iteration 2 RMS(Cart)= 0.00150192 RMS(Int)= 0.00055996 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00055994 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76838 -0.00011 0.00000 -0.00101 -0.00108 2.76730 R2 2.53721 -0.00013 0.00000 -0.00058 -0.00075 2.53646 R3 2.05397 -0.00001 0.00000 0.00013 0.00013 2.05410 R4 2.53734 -0.00017 0.00000 -0.00032 -0.00021 2.53713 R5 2.05328 0.00000 0.00000 0.00026 0.00026 2.05354 R6 2.05404 0.00012 0.00000 -0.00040 -0.00025 2.05379 R7 2.83973 -0.00048 0.00000 -0.00022 0.00077 2.84050 R8 6.18284 -0.00019 0.00000 0.07625 0.07623 6.25907 R9 2.05365 0.00000 0.00000 0.00048 0.00048 2.05413 R10 2.83726 0.00000 0.00000 -0.00100 -0.00110 2.83616 R11 6.17154 0.00008 0.00000 0.14616 0.14496 6.31651 R12 6.16485 0.00010 0.00000 0.12213 0.12257 6.28742 R13 2.09144 -0.00001 0.00000 0.00040 0.00040 2.09183 R14 2.10728 0.00001 0.00000 0.00108 0.00108 2.10836 R15 2.91039 0.00016 0.00000 0.00074 0.00076 2.91115 R16 2.09771 -0.00090 0.00000 0.00088 0.00139 2.09910 R17 2.10059 -0.00004 0.00000 -0.00010 -0.00010 2.10049 R18 3.84437 -0.00001 0.00000 -0.20051 -0.19972 3.64466 R19 2.07314 -0.00001 0.00000 -0.00034 -0.00034 2.07279 R20 2.08042 -0.00082 0.00000 0.00018 0.00058 2.08100 R21 2.75223 0.00042 0.00000 -0.00028 -0.00155 2.75068 R22 2.75652 -0.00007 0.00000 -0.00029 0.00016 2.75669 R23 2.54221 -0.00032 0.00000 0.00034 0.00023 2.54244 R24 2.01851 -0.00006 0.00000 0.00013 0.00013 2.01863 R25 2.65643 -0.00030 0.00000 0.00083 0.00137 2.65780 R26 2.01855 0.00004 0.00000 -0.00098 -0.00100 2.01755 R27 2.65185 0.00044 0.00000 -0.00007 -0.00061 2.65124 A1 2.10448 -0.00012 0.00000 0.00090 0.00089 2.10537 A2 2.04225 0.00006 0.00000 -0.00034 -0.00033 2.04191 A3 2.13646 0.00007 0.00000 -0.00056 -0.00056 2.13590 A4 2.10375 0.00014 0.00000 0.00135 0.00162 2.10538 A5 2.04244 -0.00007 0.00000 -0.00043 -0.00057 2.04187 A6 2.13697 -0.00007 0.00000 -0.00091 -0.00104 2.13593 A7 2.13979 -0.00013 0.00000 -0.00216 -0.00276 2.13703 A8 2.12262 0.00016 0.00000 0.00359 0.00304 2.12567 A9 1.56766 -0.00007 0.00000 0.01652 0.01715 1.58481 A10 2.02049 -0.00003 0.00000 -0.00149 -0.00036 2.02013 A11 1.77130 -0.00017 0.00000 -0.05296 -0.05279 1.71851 A12 2.13659 0.00004 0.00000 -0.00131 -0.00130 2.13530 A13 2.12653 -0.00011 0.00000 0.00317 0.00315 2.12968 A14 2.01970 0.00007 0.00000 -0.00186 -0.00185 2.01785 A15 1.53341 -0.00011 0.00000 -0.01478 -0.01502 1.51839 A16 1.92734 -0.00003 0.00000 -0.00277 -0.00294 1.92440 A17 1.88945 -0.00012 0.00000 -0.00087 -0.00069 1.88876 A18 1.97314 0.00019 0.00000 0.00601 0.00599 1.97912 A19 1.84902 0.00008 0.00000 -0.00070 -0.00071 1.84832 A20 1.91221 -0.00006 0.00000 -0.00114 -0.00100 1.91121 A21 1.90833 -0.00006 0.00000 -0.00095 -0.00108 1.90725 A22 1.97391 -0.00023 0.00000 0.00547 0.00524 1.97915 A23 1.93162 0.00015 0.00000 -0.00096 0.00102 1.93264 A24 1.88353 0.00006 0.00000 -0.00045 -0.00091 1.88263 A25 1.90118 0.00011 0.00000 -0.00317 -0.00499 1.89619 A26 1.91748 0.00004 0.00000 -0.00021 0.00007 1.91755 A27 1.85218 -0.00013 0.00000 -0.00104 -0.00075 1.85143 A28 2.46321 0.00004 0.00000 0.03682 0.03475 2.49796 A29 2.03829 -0.00010 0.00000 0.00054 0.00097 2.03926 A30 1.89010 0.00012 0.00000 0.00008 0.00000 1.89010 A31 1.89610 -0.00005 0.00000 0.00032 0.00052 1.89661 A32 1.89336 -0.00013 0.00000 -0.00143 -0.00207 1.89129 A33 1.88222 0.00021 0.00000 0.00048 0.00058 1.88280 A34 1.85565 -0.00005 0.00000 -0.00004 -0.00008 1.85557 A35 2.38502 0.00000 0.00000 -0.00002 0.00029 2.38530 A36 1.92927 0.00015 0.00000 0.00060 -0.00002 1.92925 A37 1.96884 -0.00015 0.00000 -0.00059 -0.00029 1.96855 A38 1.71656 -0.00014 0.00000 -0.01821 -0.01804 1.69852 A39 1.52975 0.00004 0.00000 0.00741 0.00740 1.53715 A40 1.42930 -0.00004 0.00000 0.01264 0.01195 1.44124 A41 2.01980 -0.00010 0.00000 -0.01540 -0.01609 2.00371 A42 1.20566 -0.00005 0.00000 0.02956 0.02863 1.23428 A43 2.38422 0.00000 0.00000 0.00155 0.00199 2.38621 A44 1.93094 0.00004 0.00000 -0.00106 -0.00070 1.93024 A45 1.96802 -0.00004 0.00000 -0.00049 -0.00129 1.96673 A46 2.33695 -0.00002 0.00000 0.00425 0.00373 2.34068 A47 1.85550 -0.00027 0.00000 0.00084 0.00112 1.85662 A48 1.85336 0.00013 0.00000 -0.00047 -0.00054 1.85283 D1 -0.19416 -0.00005 0.00000 0.01325 0.01348 -0.18069 D2 2.94141 -0.00006 0.00000 0.01508 0.01526 2.95667 D3 2.94799 -0.00003 0.00000 0.01205 0.01215 2.96014 D4 -0.19962 -0.00004 0.00000 0.01388 0.01393 -0.18569 D5 -3.12770 0.00001 0.00000 -0.00177 -0.00193 -3.12963 D6 -0.01612 -0.00002 0.00000 -0.00163 -0.00161 -0.01773 D7 0.01330 -0.00001 0.00000 -0.00051 -0.00053 0.01278 D8 3.12488 -0.00005 0.00000 -0.00036 -0.00021 3.12468 D9 3.12260 -0.00002 0.00000 0.00640 0.00626 3.12886 D10 -0.04589 0.00008 0.00000 0.00326 0.00311 -0.04278 D11 1.75899 -0.00014 0.00000 -0.04844 -0.04810 1.71089 D12 -0.01264 -0.00001 0.00000 0.00447 0.00438 -0.00826 D13 3.10206 0.00009 0.00000 0.00132 0.00123 3.10329 D14 -1.37625 -0.00013 0.00000 -0.05037 -0.04998 -1.42623 D15 -1.14928 -0.00004 0.00000 -0.05862 -0.05873 -1.20801 D16 2.01774 -0.00014 0.00000 -0.05572 -0.05581 1.96194 D17 0.44796 -0.00014 0.00000 -0.02837 -0.02853 0.41944 D18 2.58667 -0.00005 0.00000 -0.02928 -0.03050 2.55617 D19 -1.67686 -0.00008 0.00000 -0.03131 -0.03137 -1.70823 D20 -2.71879 -0.00005 0.00000 -0.03132 -0.03152 -2.75031 D21 -0.58008 0.00004 0.00000 -0.03224 -0.03349 -0.61357 D22 1.43958 0.00001 0.00000 -0.03427 -0.03436 1.40521 D23 -1.24449 0.00000 0.00000 -0.01515 -0.01598 -1.26047 D24 0.89422 0.00009 0.00000 -0.01607 -0.01795 0.87627 D25 2.91387 0.00006 0.00000 -0.01810 -0.01882 2.89506 D26 -1.40670 -0.00005 0.00000 0.04549 0.04508 -1.36162 D27 0.98099 -0.00006 0.00000 0.04657 0.04663 1.02762 D28 2.95997 -0.00011 0.00000 0.04345 0.04291 3.00289 D29 0.72781 0.00008 0.00000 0.04651 0.04561 0.77341 D30 3.11549 0.00007 0.00000 0.04759 0.04715 -3.12054 D31 -1.18871 0.00002 0.00000 0.04447 0.04344 -1.14527 D32 2.56857 0.00007 0.00000 -0.02266 -0.02289 2.54568 D33 -1.69767 0.00007 0.00000 -0.02551 -0.02572 -1.72339 D34 0.41924 0.00003 0.00000 -0.02344 -0.02369 0.39555 D35 -0.60114 0.00004 0.00000 -0.02253 -0.02259 -0.62373 D36 1.41580 0.00004 0.00000 -0.02537 -0.02542 1.39039 D37 -2.75048 0.00000 0.00000 -0.02331 -0.02339 -2.77387 D38 1.93976 0.00008 0.00000 0.05782 0.05736 1.99711 D39 -0.60378 0.00006 0.00000 0.03688 0.03716 -0.56661 D40 -2.75935 -0.00006 0.00000 0.03667 0.03591 -2.72343 D41 1.50186 0.00001 0.00000 0.03984 0.03960 1.54145 D42 -2.76147 0.00001 0.00000 0.03706 0.03748 -2.72398 D43 1.36615 -0.00011 0.00000 0.03685 0.03623 1.40238 D44 -0.65583 -0.00004 0.00000 0.04001 0.03991 -0.61592 D45 1.50242 -0.00002 0.00000 0.03907 0.03950 1.54192 D46 -0.65315 -0.00013 0.00000 0.03886 0.03825 -0.61490 D47 -2.67513 -0.00006 0.00000 0.04203 0.04193 -2.63320 D48 -1.09876 -0.00035 0.00000 -0.13057 -0.13117 -1.22993 D49 1.08179 -0.00047 0.00000 -0.12651 -0.12733 0.95446 D50 -3.13786 -0.00044 0.00000 -0.12894 -0.13019 3.01514 D51 0.30264 0.00003 0.00000 0.13424 0.13466 0.43730 D52 3.01661 0.00035 0.00000 -0.01711 -0.01685 2.99976 D53 0.87598 0.00036 0.00000 -0.01644 -0.01586 0.86013 D54 -1.12701 0.00038 0.00000 -0.01592 -0.01501 -1.14202 D55 2.04493 0.00001 0.00000 0.01194 0.01220 2.05713 D56 -2.01019 -0.00012 0.00000 0.01170 0.01201 -1.99818 D57 0.01011 0.00004 0.00000 0.01154 0.01164 0.02175 D58 -2.03838 -0.00013 0.00000 -0.00915 -0.00930 -2.04768 D59 2.02022 -0.00012 0.00000 -0.01036 -0.01124 2.00898 D60 -0.00758 -0.00005 0.00000 -0.00892 -0.00909 -0.01667 D61 1.65916 0.00004 0.00000 -0.00387 -0.00372 1.65545 D62 1.80651 0.00001 0.00000 -0.02625 -0.02546 1.78105 D63 -0.00668 0.00013 0.00000 0.00442 0.00432 -0.00237 D64 3.13278 -0.00006 0.00000 0.00296 0.00245 3.13523 D65 -1.46913 0.00008 0.00000 -0.00219 -0.00169 -1.47082 D66 -1.32179 0.00006 0.00000 -0.02457 -0.02343 -1.34521 D67 -3.13498 0.00017 0.00000 0.00609 0.00635 -3.12863 D68 0.00448 -0.00001 0.00000 0.00464 0.00448 0.00896 D69 0.00216 0.00004 0.00000 0.00292 0.00312 0.00527 D70 -3.12954 0.00007 0.00000 0.00417 0.00462 -3.12491 D71 1.66493 -0.00019 0.00000 -0.02503 -0.02510 1.63984 D72 1.92197 -0.00016 0.00000 -0.01923 -0.02005 1.90192 D73 -0.00918 -0.00002 0.00000 -0.01019 -0.01016 -0.01934 D74 3.13083 -0.00016 0.00000 -0.01127 -0.01154 3.11928 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.181803 0.001800 NO RMS Displacement 0.045615 0.001200 NO Predicted change in Energy=-1.689208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336372 -0.019100 0.111803 2 6 0 -1.122682 -1.012539 0.846130 3 6 0 -1.964042 -0.633931 1.821487 4 6 0 -0.588399 1.291821 0.251713 5 1 0 0.448303 -0.394673 -0.539931 6 1 0 -0.993174 -2.053034 0.560677 7 1 0 -2.570023 -1.344668 2.377198 8 1 0 -0.029634 2.052256 -0.287809 9 6 0 -1.687876 1.800725 1.137527 10 1 0 -1.393275 2.762190 1.600275 11 1 0 -2.573770 2.027823 0.498467 12 6 0 -2.097121 0.804028 2.238569 13 1 0 -3.139322 1.028045 2.550819 14 1 0 -1.465832 0.957319 3.140502 15 6 0 -5.476310 0.875865 1.000187 16 6 0 -4.296616 0.391760 -0.902991 17 6 0 -4.527291 -0.773625 -0.271512 18 1 0 -6.555599 1.067772 0.962256 19 1 0 -3.795453 0.707994 -1.791763 20 1 0 -4.294633 -1.803348 -0.430886 21 1 0 -4.935996 1.247557 1.884827 22 8 0 -5.264013 -0.560908 0.903366 23 8 0 -4.855907 1.462446 -0.182629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464391 0.000000 3 C 2.439333 1.342592 0.000000 4 C 1.342239 2.439030 2.839913 0.000000 5 H 1.086981 2.184243 3.384220 2.132067 0.000000 6 H 2.183979 1.086685 2.132154 3.383394 2.457510 7 H 3.446497 2.132903 1.086819 3.923722 4.303768 8 H 2.131734 3.445801 3.925132 1.086997 2.505883 9 C 2.488058 2.884235 2.543937 1.500833 3.492405 10 H 3.326885 3.858825 3.450847 2.151378 4.235289 11 H 3.057016 3.386787 3.034317 2.131732 4.009947 12 C 2.881130 2.487637 1.503128 2.542003 3.954254 13 H 3.860290 3.337183 2.162261 3.444224 4.944483 14 H 3.376698 3.043392 2.126050 3.037578 4.363184 15 C 5.292367 4.748040 3.910249 4.962349 6.251981 16 C 4.108788 3.886558 3.730378 3.986768 4.823333 17 C 4.275516 3.591318 3.312160 4.478247 4.997218 18 H 6.370506 5.818743 4.971566 6.013530 7.310948 19 H 4.014657 4.130668 4.267365 3.847317 4.559871 20 H 4.375601 3.509618 3.445631 4.876698 4.948909 21 H 5.089653 4.552833 3.518027 4.644418 6.129196 22 O 5.020136 4.166277 3.426089 5.071353 5.894174 23 O 4.765276 4.595744 4.095627 4.292946 5.631269 6 7 8 9 10 6 H 0.000000 7 H 2.507585 0.000000 8 H 4.301365 5.009484 0.000000 9 C 3.958133 3.494061 2.201049 0.000000 10 H 4.942390 4.342191 2.434827 1.106951 0.000000 11 H 4.376705 3.860484 2.662978 1.115697 1.773934 12 C 3.492395 2.204484 3.495019 1.540512 2.176514 13 H 4.249666 2.446224 4.333241 2.168208 2.638081 14 H 3.992634 2.664773 3.874902 2.184615 2.373841 15 C 5.373093 3.908123 5.719188 3.902110 4.537565 16 C 4.362575 4.093402 4.619830 3.599225 4.507179 17 C 3.849598 3.342551 5.311759 4.083496 5.082088 18 H 6.390717 4.868957 6.717149 4.925715 5.470622 19 H 4.583668 4.805760 4.272039 3.770502 4.636389 20 H 3.456179 3.327161 5.751206 4.716402 5.778203 21 H 5.309719 3.543993 5.425889 3.378570 3.863412 22 O 4.536952 3.169233 5.970448 4.291957 5.148910 23 O 5.275585 4.433719 4.863317 3.448720 4.105837 11 12 13 14 15 11 H 0.000000 12 C 2.180097 0.000000 13 H 2.351926 1.110796 0.000000 14 H 3.058407 1.111533 1.775752 0.000000 15 C 3.162826 3.599676 2.808760 4.546594 0.000000 16 C 2.758439 3.857090 3.697701 4.968201 2.290879 17 C 3.501031 3.833434 3.624641 4.900054 2.288814 18 H 4.122107 4.645058 3.767766 5.537389 1.096874 19 H 2.911977 4.374601 4.403517 5.460451 3.263195 20 H 4.301504 4.330527 4.271077 5.327120 3.259220 21 H 2.847968 2.895006 1.928670 3.701755 1.101219 22 O 3.755380 3.697975 3.123009 4.662184 1.455597 23 O 2.447794 3.729157 3.256856 4.773987 1.458777 16 17 18 19 20 16 C 0.000000 17 C 1.345399 0.000000 18 H 3.006518 3.004490 0.000000 19 H 1.068215 2.245427 3.915669 0.000000 20 H 2.245303 1.067642 3.911028 2.899656 0.000000 21 H 2.985486 2.983624 1.872585 3.887066 3.883542 22 O 2.259725 1.402977 2.079486 3.321219 2.064844 23 O 1.406448 2.261835 2.086980 2.069558 3.322961 21 22 23 21 H 0.000000 22 O 2.083605 0.000000 23 O 2.080137 2.332358 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.551192 0.445897 -0.868027 2 6 0 -1.852990 1.402914 -0.007170 3 6 0 -1.150456 0.980569 1.056138 4 6 0 -2.337612 -0.872887 -0.738428 5 1 0 -3.239507 0.854592 -1.603362 6 1 0 -1.929981 2.453567 -0.273785 7 1 0 -0.611814 1.663571 1.707711 8 1 0 -2.832228 -1.606881 -1.369436 9 6 0 -1.369364 -1.427398 0.265322 10 1 0 -1.734745 -2.396763 0.655410 11 1 0 -0.411354 -1.651204 -0.260898 12 6 0 -1.092491 -0.471282 1.441060 13 1 0 -0.102750 -0.723032 1.877984 14 1 0 -1.837406 -0.639982 2.248616 15 6 0 2.417369 -0.566630 0.647671 16 6 0 1.501091 -0.005275 -1.375554 17 6 0 1.664109 1.136551 -0.682911 18 1 0 3.489708 -0.776558 0.743331 19 1 0 1.115004 -0.285998 -2.331177 20 1 0 1.468360 2.174539 -0.838225 21 1 0 1.761866 -0.954711 1.442902 22 8 0 2.239339 0.875944 0.569902 23 8 0 1.947419 -1.106681 -0.623361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8183282 0.7417728 0.7112176 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.6634630276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.025408 -0.000678 -0.005275 Ang= 2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.583297173432E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9984 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 0.000088805 -0.000261379 -0.000104049 2 6 -0.000342753 0.000052216 0.000111943 3 6 0.000369099 0.001148221 0.000176139 4 6 0.000002602 0.000321332 -0.000010840 5 1 0.000006951 -0.000013483 -0.000007718 6 1 -0.000032448 -0.000029650 -0.000028581 7 1 -0.000147547 0.000026813 0.000271106 8 1 0.000041839 0.000020325 0.000015746 9 6 0.000271162 -0.000080594 -0.000036617 10 1 -0.000115287 0.000040796 0.000013876 11 1 0.000079723 -0.000151082 -0.000137716 12 6 -0.000803837 0.000101669 -0.000269429 13 1 0.000540950 -0.001396214 0.000168439 14 1 0.000006592 0.000169743 -0.000109022 15 6 0.000434158 0.001263819 0.000003935 16 6 0.000097210 -0.000114086 0.000538672 17 6 0.000014343 0.000885436 -0.000996055 18 1 0.000025387 0.000357005 -0.000057504 19 1 -0.000128517 0.000029617 0.000065662 20 1 0.000125852 -0.000265142 -0.000171471 21 1 -0.000276716 -0.000337789 0.000081720 22 8 -0.000374998 -0.001075019 0.000860073 23 8 0.000117429 -0.000692554 -0.000378310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396214 RMS 0.000418908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871759 RMS 0.000189547 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00074 0.00041 0.00075 0.00378 0.00549 Eigenvalues --- 0.00712 0.00831 0.00895 0.01097 0.01465 Eigenvalues --- 0.01614 0.01650 0.01851 0.02031 0.02166 Eigenvalues --- 0.02443 0.02640 0.02706 0.03275 0.03358 Eigenvalues --- 0.03433 0.03798 0.03999 0.04768 0.05549 Eigenvalues --- 0.05751 0.05817 0.06379 0.07184 0.07704 Eigenvalues --- 0.08187 0.08745 0.09913 0.10438 0.10704 Eigenvalues --- 0.10982 0.13426 0.14333 0.14972 0.20840 Eigenvalues --- 0.22744 0.23350 0.23688 0.24013 0.24590 Eigenvalues --- 0.24774 0.25080 0.25313 0.25845 0.26477 Eigenvalues --- 0.27374 0.27402 0.28059 0.31531 0.31843 Eigenvalues --- 0.33167 0.34967 0.38453 0.39902 0.42044 Eigenvalues --- 0.64381 0.65199 0.71344 Eigenvectors required to have negative eigenvalues: R18 A46 D62 R12 D66 1 0.80742 -0.21224 -0.19179 -0.18959 -0.17281 D61 A42 A40 D65 D53 1 -0.16391 0.16207 0.15611 -0.14493 0.09166 RFO step: Lambda0=4.375737434D-10 Lambda=-1.94487388D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04854104 RMS(Int)= 0.00142537 Iteration 2 RMS(Cart)= 0.00150472 RMS(Int)= 0.00062912 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00062912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76730 0.00003 0.00000 -0.00046 -0.00049 2.76681 R2 2.53646 0.00016 0.00000 0.00003 -0.00009 2.53637 R3 2.05410 0.00001 0.00000 0.00006 0.00006 2.05416 R4 2.53713 -0.00015 0.00000 -0.00044 -0.00033 2.53680 R5 2.05354 0.00003 0.00000 0.00021 0.00021 2.05375 R6 2.05379 0.00022 0.00000 0.00077 0.00094 2.05473 R7 2.84050 -0.00087 0.00000 -0.00292 -0.00215 2.83835 R8 6.25907 -0.00003 0.00000 0.08447 0.08436 6.34343 R9 2.05413 0.00003 0.00000 0.00044 0.00044 2.05457 R10 2.83616 -0.00002 0.00000 -0.00072 -0.00082 2.83534 R11 6.31651 -0.00008 0.00000 0.14939 0.14811 6.46462 R12 6.28742 0.00019 0.00000 0.13069 0.13106 6.41848 R13 2.09183 0.00001 0.00000 0.00032 0.00032 2.09216 R14 2.10836 -0.00002 0.00000 0.00100 0.00100 2.10936 R15 2.91115 0.00020 0.00000 0.00019 0.00018 2.91133 R16 2.09910 -0.00065 0.00000 -0.00110 -0.00063 2.09847 R17 2.10049 -0.00006 0.00000 0.00050 0.00050 2.10099 R18 3.64466 0.00001 0.00000 -0.07798 -0.07702 3.56764 R19 2.07279 0.00004 0.00000 -0.00002 -0.00002 2.07277 R20 2.08100 -0.00036 0.00000 0.00041 0.00111 2.08211 R21 2.75068 0.00062 0.00000 0.00152 0.00048 2.75116 R22 2.75669 -0.00006 0.00000 0.00046 0.00100 2.75769 R23 2.54244 -0.00054 0.00000 -0.00133 -0.00153 2.54090 R24 2.01863 -0.00011 0.00000 0.00008 0.00008 2.01871 R25 2.65780 -0.00050 0.00000 0.00020 0.00071 2.65852 R26 2.01755 0.00025 0.00000 0.00191 0.00205 2.01961 R27 2.65124 0.00064 0.00000 0.00057 0.00013 2.65137 A1 2.10537 -0.00015 0.00000 0.00061 0.00061 2.10599 A2 2.04191 0.00007 0.00000 -0.00021 -0.00021 2.04170 A3 2.13590 0.00009 0.00000 -0.00040 -0.00040 2.13550 A4 2.10538 0.00015 0.00000 0.00040 0.00064 2.10602 A5 2.04187 -0.00006 0.00000 -0.00016 -0.00028 2.04159 A6 2.13593 -0.00008 0.00000 -0.00024 -0.00036 2.13557 A7 2.13703 -0.00004 0.00000 -0.00149 -0.00203 2.13500 A8 2.12567 0.00014 0.00000 0.00405 0.00354 2.12920 A9 1.58481 -0.00006 0.00000 0.01503 0.01596 1.60076 A10 2.02013 -0.00010 0.00000 -0.00260 -0.00154 2.01859 A11 1.71851 0.00006 0.00000 -0.04993 -0.05022 1.66829 A12 2.13530 0.00010 0.00000 -0.00104 -0.00101 2.13429 A13 2.12968 -0.00021 0.00000 0.00254 0.00249 2.13218 A14 2.01785 0.00011 0.00000 -0.00153 -0.00150 2.01635 A15 1.51839 0.00001 0.00000 -0.01270 -0.01293 1.50547 A16 1.92440 0.00000 0.00000 -0.00147 -0.00156 1.92285 A17 1.88876 -0.00014 0.00000 -0.00215 -0.00205 1.88672 A18 1.97912 0.00016 0.00000 0.00475 0.00471 1.98383 A19 1.84832 0.00004 0.00000 -0.00096 -0.00097 1.84735 A20 1.91121 -0.00007 0.00000 -0.00132 -0.00123 1.90997 A21 1.90725 0.00000 0.00000 0.00079 0.00072 1.90797 A22 1.97915 -0.00006 0.00000 0.00526 0.00514 1.98429 A23 1.93264 -0.00003 0.00000 -0.00590 -0.00439 1.92824 A24 1.88263 0.00005 0.00000 0.00044 0.00011 1.88274 A25 1.89619 0.00018 0.00000 0.00486 0.00314 1.89933 A26 1.91755 -0.00007 0.00000 -0.00327 -0.00308 1.91447 A27 1.85143 -0.00008 0.00000 -0.00197 -0.00143 1.85000 A28 2.49796 0.00001 0.00000 0.02196 0.01813 2.51609 A29 2.03926 -0.00004 0.00000 -0.00095 -0.00044 2.03882 A30 1.89010 0.00018 0.00000 0.00197 0.00183 1.89193 A31 1.89661 -0.00007 0.00000 -0.00218 -0.00200 1.89461 A32 1.89129 -0.00025 0.00000 -0.00340 -0.00384 1.88745 A33 1.88280 0.00025 0.00000 0.00474 0.00462 1.88742 A34 1.85557 -0.00007 0.00000 -0.00012 -0.00016 1.85541 A35 2.38530 0.00002 0.00000 0.00132 0.00168 2.38698 A36 1.92925 0.00010 0.00000 -0.00141 -0.00211 1.92714 A37 1.96855 -0.00013 0.00000 0.00005 0.00039 1.96894 A38 1.69852 -0.00014 0.00000 -0.03595 -0.03587 1.66265 A39 1.53715 0.00011 0.00000 0.00941 0.00940 1.54656 A40 1.44124 -0.00010 0.00000 0.03458 0.03383 1.47507 A41 2.00371 -0.00010 0.00000 -0.03352 -0.03445 1.96926 A42 1.23428 -0.00018 0.00000 0.05142 0.05048 1.28477 A43 2.38621 -0.00008 0.00000 -0.00342 -0.00318 2.38303 A44 1.93024 0.00023 0.00000 0.00238 0.00297 1.93321 A45 1.96673 -0.00014 0.00000 0.00104 0.00021 1.96694 A46 2.34068 0.00005 0.00000 -0.02375 -0.02464 2.31604 A47 1.85662 -0.00050 0.00000 -0.00182 -0.00171 1.85491 A48 1.85283 0.00024 0.00000 0.00085 0.00087 1.85370 D1 -0.18069 0.00000 0.00000 0.01156 0.01168 -0.16901 D2 2.95667 0.00003 0.00000 0.01358 0.01367 2.97034 D3 2.96014 -0.00004 0.00000 0.01075 0.01079 2.97093 D4 -0.18569 0.00000 0.00000 0.01277 0.01279 -0.17291 D5 -3.12963 -0.00005 0.00000 -0.00146 -0.00156 -3.13119 D6 -0.01773 -0.00007 0.00000 -0.00237 -0.00237 -0.02010 D7 0.01278 -0.00001 0.00000 -0.00061 -0.00063 0.01215 D8 3.12468 -0.00003 0.00000 -0.00151 -0.00144 3.12324 D9 3.12886 0.00003 0.00000 0.00639 0.00630 3.13516 D10 -0.04278 0.00007 0.00000 0.00487 0.00486 -0.03792 D11 1.71089 0.00012 0.00000 -0.04419 -0.04406 1.66683 D12 -0.00826 -0.00001 0.00000 0.00426 0.00419 -0.00407 D13 3.10329 0.00003 0.00000 0.00274 0.00275 3.10604 D14 -1.42623 0.00008 0.00000 -0.04632 -0.04617 -1.47240 D15 -1.20801 0.00013 0.00000 -0.05493 -0.05554 -1.26355 D16 1.96194 0.00010 0.00000 -0.05360 -0.05427 1.90767 D17 0.41944 -0.00011 0.00000 -0.02749 -0.02770 0.39174 D18 2.55617 0.00006 0.00000 -0.02178 -0.02319 2.53298 D19 -1.70823 -0.00003 0.00000 -0.02707 -0.02720 -1.73543 D20 -2.75031 -0.00008 0.00000 -0.02891 -0.02906 -2.77937 D21 -0.61357 0.00009 0.00000 -0.02320 -0.02456 -0.63812 D22 1.40521 0.00000 0.00000 -0.02849 -0.02856 1.37665 D23 -1.26047 -0.00011 0.00000 -0.01442 -0.01534 -1.27581 D24 0.87627 0.00006 0.00000 -0.00871 -0.01083 0.86544 D25 2.89506 -0.00003 0.00000 -0.01399 -0.01484 2.88021 D26 -1.36162 -0.00003 0.00000 0.05784 0.05730 -1.30432 D27 1.02762 -0.00011 0.00000 0.05265 0.05262 1.08024 D28 3.00289 -0.00027 0.00000 0.04903 0.04887 3.05175 D29 0.77341 0.00011 0.00000 0.05922 0.05820 0.83161 D30 -3.12054 0.00003 0.00000 0.05402 0.05353 -3.06701 D31 -1.14527 -0.00013 0.00000 0.05041 0.04977 -1.09550 D32 2.54568 0.00004 0.00000 -0.02015 -0.02028 2.52540 D33 -1.72339 0.00001 0.00000 -0.02331 -0.02342 -1.74681 D34 0.39555 0.00001 0.00000 -0.02075 -0.02090 0.37465 D35 -0.62373 0.00002 0.00000 -0.02100 -0.02104 -0.64477 D36 1.39039 -0.00001 0.00000 -0.02415 -0.02418 1.36621 D37 -2.77387 -0.00001 0.00000 -0.02159 -0.02165 -2.79552 D38 1.99711 -0.00005 0.00000 0.06099 0.06059 2.05770 D39 -0.56661 0.00001 0.00000 0.03403 0.03422 -0.53239 D40 -2.72343 -0.00005 0.00000 0.03440 0.03399 -2.68945 D41 1.54145 -0.00001 0.00000 0.03581 0.03563 1.57708 D42 -2.72398 -0.00005 0.00000 0.03355 0.03383 -2.69016 D43 1.40238 -0.00011 0.00000 0.03392 0.03359 1.43597 D44 -0.61592 -0.00008 0.00000 0.03533 0.03523 -0.58069 D45 1.54192 -0.00007 0.00000 0.03500 0.03527 1.57719 D46 -0.61490 -0.00013 0.00000 0.03537 0.03503 -0.57987 D47 -2.63320 -0.00009 0.00000 0.03678 0.03667 -2.59653 D48 -1.22993 -0.00040 0.00000 -0.16639 -0.16680 -1.39673 D49 0.95446 -0.00036 0.00000 -0.16034 -0.16108 0.79338 D50 3.01514 -0.00040 0.00000 -0.16276 -0.16387 2.85126 D51 0.43730 0.00027 0.00000 0.15580 0.15569 0.59299 D52 2.99976 0.00035 0.00000 0.00625 0.00654 3.00630 D53 0.86013 0.00034 0.00000 0.00709 0.00753 0.86766 D54 -1.14202 0.00042 0.00000 0.00652 0.00731 -1.13471 D55 2.05713 -0.00002 0.00000 0.00350 0.00381 2.06094 D56 -1.99818 -0.00012 0.00000 0.00134 0.00191 -1.99627 D57 0.02175 0.00001 0.00000 0.00513 0.00532 0.02707 D58 -2.04768 -0.00017 0.00000 -0.00422 -0.00445 -2.05213 D59 2.00898 -0.00024 0.00000 -0.00477 -0.00568 2.00330 D60 -0.01667 -0.00004 0.00000 -0.00307 -0.00339 -0.02006 D61 1.65545 0.00007 0.00000 -0.02363 -0.02340 1.63205 D62 1.78105 0.00008 0.00000 -0.04939 -0.04821 1.73284 D63 -0.00237 0.00007 0.00000 0.00196 0.00177 -0.00060 D64 3.13523 -0.00007 0.00000 0.00054 -0.00016 3.13507 D65 -1.47082 0.00011 0.00000 -0.02045 -0.01974 -1.49056 D66 -1.34521 0.00012 0.00000 -0.04621 -0.04455 -1.38976 D67 -3.12863 0.00012 0.00000 0.00514 0.00543 -3.12320 D68 0.00896 -0.00003 0.00000 0.00371 0.00350 0.01246 D69 0.00527 0.00004 0.00000 -0.00026 0.00007 0.00535 D70 -3.12491 0.00007 0.00000 0.00209 0.00278 -3.12213 D71 1.63984 -0.00020 0.00000 -0.03168 -0.03175 1.60809 D72 1.90192 -0.00021 0.00000 -0.02877 -0.02920 1.87272 D73 -0.01934 0.00001 0.00000 -0.00554 -0.00555 -0.02489 D74 3.11928 -0.00010 0.00000 -0.00661 -0.00700 3.11228 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.204230 0.001800 NO RMS Displacement 0.048770 0.001200 NO Predicted change in Energy=-1.211415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342413 -0.003039 0.095818 2 6 0 -1.080940 -1.018337 0.849100 3 6 0 -1.924806 -0.663405 1.830931 4 6 0 -0.633676 1.299686 0.235625 5 1 0 0.441511 -0.355716 -0.569523 6 1 0 -0.913073 -2.056041 0.573198 7 1 0 -2.491051 -1.394112 2.403373 8 1 0 -0.108835 2.074719 -0.317489 9 6 0 -1.732020 1.780239 1.137792 10 1 0 -1.448074 2.742564 1.605793 11 1 0 -2.626981 1.999988 0.507939 12 6 0 -2.116954 0.770226 2.235598 13 1 0 -3.170666 0.951375 2.535606 14 1 0 -1.503739 0.953281 3.144744 15 6 0 -5.451974 0.929131 0.988158 16 6 0 -4.255281 0.377211 -0.887527 17 6 0 -4.554252 -0.769919 -0.253003 18 1 0 -6.518931 1.175846 0.926168 19 1 0 -3.718918 0.663853 -1.765778 20 1 0 -4.362102 -1.810832 -0.400523 21 1 0 -4.913226 1.274578 1.885037 22 8 0 -5.309009 -0.517145 0.902411 23 8 0 -4.779628 1.477622 -0.185164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464133 0.000000 3 C 2.439399 1.342415 0.000000 4 C 1.342189 2.439186 2.840026 0.000000 5 H 1.087013 2.183899 3.384717 2.131817 0.000000 6 H 2.183658 1.086798 2.131884 3.384216 2.455975 7 H 3.446235 2.131990 1.087315 3.924986 4.303056 8 H 2.131304 3.445709 3.925657 1.087230 2.504678 9 C 2.489337 2.887781 2.547353 1.500399 3.493060 10 H 3.322776 3.853796 3.446533 2.150000 4.231060 11 H 3.066140 3.408360 3.055654 2.130222 4.015708 12 C 2.885410 2.488907 1.501990 2.545650 3.960074 13 H 3.855189 3.330319 2.157835 3.442027 4.939447 14 H 3.399878 3.055490 2.125341 3.056138 4.392408 15 C 5.269993 4.787265 3.960727 4.890769 6.229797 16 C 4.052418 3.878126 3.728808 3.902365 4.764258 17 C 4.295274 3.652429 3.356801 4.460151 5.022888 18 H 6.342603 5.864479 5.030648 5.926922 7.282205 19 H 3.912937 4.077533 4.232820 3.732107 4.447439 20 H 4.435355 3.599392 3.498054 4.897057 5.022013 21 H 5.072075 4.584435 3.562214 4.586474 6.111950 22 O 5.057863 4.258004 3.512317 5.060061 5.938108 23 O 4.686170 4.580372 4.098615 4.171049 5.546995 6 7 8 9 10 6 H 0.000000 7 H 2.505534 0.000000 8 H 4.301546 5.011071 0.000000 9 C 3.963141 3.500618 2.199839 0.000000 10 H 4.937518 4.340049 2.436923 1.107122 0.000000 11 H 4.403761 3.889867 2.651034 1.116226 1.773845 12 C 3.492948 2.202829 3.500357 1.540609 2.175815 13 H 4.241736 2.445541 4.333228 2.170392 2.653344 14 H 4.002218 2.652295 3.897492 2.182620 2.360722 15 C 5.448401 4.020866 5.618383 3.819009 4.438607 16 C 4.384608 4.132810 4.516579 3.526648 4.437561 17 C 3.949039 3.420928 5.278055 4.050014 5.043908 18 H 6.480380 5.001063 6.591205 4.829553 5.350709 19 H 4.554273 4.808814 4.137727 3.691179 4.565662 20 H 3.592223 3.396516 5.761482 4.709515 5.766305 21 H 5.367977 3.641087 5.345421 3.306681 3.773624 22 O 4.669137 3.311019 5.936980 4.257725 5.101693 23 O 5.292650 4.492768 4.710663 3.336121 3.988341 11 12 13 14 15 11 H 0.000000 12 C 2.181112 0.000000 13 H 2.346618 1.110464 0.000000 14 H 3.051231 1.111795 1.774739 0.000000 15 C 3.059073 3.564227 2.756711 4.498890 0.000000 16 C 2.689254 3.805366 3.636467 4.915491 2.292354 17 C 3.459161 3.808622 3.557177 4.880547 2.287610 18 H 4.000174 4.610481 3.721768 5.488512 1.096862 19 H 2.854360 4.311451 4.345705 5.394814 3.264663 20 H 4.284658 4.318759 4.203589 5.327239 3.259395 21 H 2.765780 2.862936 1.887913 3.648931 1.101805 22 O 3.699303 3.691060 3.065353 4.655136 1.455852 23 O 2.321023 3.667470 3.204417 4.700497 1.459307 16 17 18 19 20 16 C 0.000000 17 C 1.344587 0.000000 18 H 3.008558 3.006062 0.000000 19 H 1.068256 2.245434 3.917752 0.000000 20 H 2.244129 1.068729 3.915643 2.898563 0.000000 21 H 2.987520 2.979941 1.872823 3.889449 3.879082 22 O 2.261437 1.403045 2.081031 3.323007 2.065889 23 O 1.406826 2.259831 2.085977 2.070185 3.321842 21 22 23 21 H 0.000000 22 O 2.081458 0.000000 23 O 2.084421 2.332843 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.548923 0.357618 -0.892389 2 6 0 -1.910547 1.385750 -0.068310 3 6 0 -1.197220 1.047587 1.017456 4 6 0 -2.278316 -0.942315 -0.696390 5 1 0 -3.242636 0.698613 -1.656642 6 1 0 -2.041755 2.418723 -0.379567 7 1 0 -0.707146 1.788058 1.644978 8 1 0 -2.729774 -1.726743 -1.298825 9 6 0 -1.302575 -1.406978 0.344388 10 1 0 -1.643730 -2.362196 0.788111 11 1 0 -0.335556 -1.635363 -0.164211 12 6 0 -1.058361 -0.379195 1.465771 13 1 0 -0.050911 -0.554068 1.898892 14 1 0 -1.781270 -0.548745 2.293264 15 6 0 2.407094 -0.552995 0.650826 16 6 0 1.456403 -0.032496 -1.369114 17 6 0 1.673749 1.124944 -0.720263 18 1 0 3.473225 -0.799125 0.727581 19 1 0 1.034728 -0.333747 -2.303251 20 1 0 1.502288 2.163119 -0.907285 21 1 0 1.759512 -0.885004 1.478100 22 8 0 2.276878 0.891539 0.524844 23 8 0 1.887523 -1.120919 -0.588967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8183814 0.7486960 0.7170507 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.1865328414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.023456 -0.002071 -0.004449 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.584367452038E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9984 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 0.000051819 -0.000226133 -0.000108381 2 6 -0.000210936 0.000048298 0.000019023 3 6 0.000225407 0.000478203 0.000073949 4 6 0.000012853 0.000259661 0.000019902 5 1 0.000021673 -0.000011930 0.000009303 6 1 -0.000033676 -0.000027452 -0.000019485 7 1 -0.000139931 0.000145452 0.000142833 8 1 0.000052846 0.000020885 0.000039515 9 6 0.000320489 -0.000008537 0.000024885 10 1 -0.000115288 0.000049944 -0.000016524 11 1 0.000143334 0.000008528 -0.000039554 12 6 -0.000011266 0.000321651 0.000107779 13 1 0.000144911 -0.000915243 0.000104948 14 1 -0.000011086 0.000041058 -0.000063826 15 6 0.000227295 0.000997741 -0.000145573 16 6 -0.000054452 0.000471552 0.000724378 17 6 0.000186542 -0.001027456 -0.000902748 18 1 0.000043784 0.000221513 -0.000031577 19 1 -0.000156079 0.000021337 0.000051259 20 1 -0.000170675 0.000105645 -0.000066556 21 1 -0.000114583 -0.000022272 -0.000257027 22 8 -0.000134415 -0.000638806 0.000376141 23 8 -0.000278564 -0.000313637 -0.000042661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027456 RMS 0.000303125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718934 RMS 0.000149394 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00075 0.00058 0.00075 0.00379 0.00543 Eigenvalues --- 0.00712 0.00831 0.00895 0.01102 0.01459 Eigenvalues --- 0.01608 0.01654 0.01844 0.02016 0.02165 Eigenvalues --- 0.02440 0.02635 0.02699 0.03276 0.03358 Eigenvalues --- 0.03432 0.03802 0.03987 0.04768 0.05546 Eigenvalues --- 0.05734 0.05812 0.06374 0.07190 0.07704 Eigenvalues --- 0.08189 0.08735 0.09884 0.10437 0.10704 Eigenvalues --- 0.10981 0.13413 0.14328 0.14966 0.20843 Eigenvalues --- 0.22745 0.23366 0.23688 0.24010 0.24579 Eigenvalues --- 0.24766 0.25067 0.25309 0.25843 0.26476 Eigenvalues --- 0.27373 0.27401 0.28060 0.31543 0.31843 Eigenvalues --- 0.33080 0.34937 0.38461 0.39888 0.42040 Eigenvalues --- 0.64381 0.65197 0.71342 Eigenvectors required to have negative eigenvalues: R18 R12 A46 D62 D66 1 0.81144 -0.21603 -0.21138 -0.18406 -0.16350 D61 A42 A40 D65 R8 1 -0.16092 0.15552 0.15165 -0.14036 -0.09792 RFO step: Lambda0=4.547845321D-06 Lambda=-7.47826696D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01569915 RMS(Int)= 0.00012712 Iteration 2 RMS(Cart)= 0.00014723 RMS(Int)= 0.00004171 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76681 0.00007 0.00000 0.00005 0.00006 2.76687 R2 2.53637 0.00021 0.00000 0.00025 0.00026 2.53663 R3 2.05416 0.00001 0.00000 -0.00001 -0.00001 2.05415 R4 2.53680 -0.00006 0.00000 -0.00054 -0.00054 2.53626 R5 2.05375 0.00003 0.00000 0.00010 0.00010 2.05385 R6 2.05473 0.00011 0.00000 0.00025 0.00024 2.05497 R7 2.83835 -0.00024 0.00000 -0.00138 -0.00138 2.83697 R8 6.34343 0.00035 0.00000 0.06144 0.06137 6.40481 R9 2.05457 0.00002 0.00000 0.00003 0.00003 2.05460 R10 2.83534 -0.00001 0.00000 0.00018 0.00018 2.83553 R11 6.46462 -0.00017 0.00000 0.06790 0.06783 6.53245 R12 6.41848 0.00012 0.00000 0.07171 0.07179 6.49028 R13 2.09216 0.00001 0.00000 0.00001 0.00001 2.09216 R14 2.10936 -0.00009 0.00000 -0.00030 -0.00030 2.10906 R15 2.91133 0.00021 0.00000 -0.00031 -0.00032 2.91101 R16 2.09847 -0.00005 0.00000 -0.00232 -0.00231 2.09616 R17 2.10099 -0.00005 0.00000 0.00029 0.00029 2.10128 R18 3.56764 0.00028 0.00000 0.08946 0.08950 3.65714 R19 2.07277 0.00001 0.00000 0.00014 0.00014 2.07291 R20 2.08211 -0.00014 0.00000 -0.00162 -0.00158 2.08053 R21 2.75116 0.00072 0.00000 0.00312 0.00311 2.75428 R22 2.75769 -0.00045 0.00000 -0.00174 -0.00170 2.75599 R23 2.54090 0.00009 0.00000 -0.00002 -0.00005 2.54085 R24 2.01871 -0.00011 0.00000 0.00006 0.00006 2.01878 R25 2.65852 -0.00025 0.00000 -0.00187 -0.00186 2.65666 R26 2.01961 -0.00019 0.00000 -0.00145 -0.00144 2.01817 R27 2.65137 0.00035 0.00000 0.00244 0.00242 2.65379 A1 2.10599 -0.00002 0.00000 -0.00004 -0.00004 2.10595 A2 2.04170 0.00000 0.00000 -0.00006 -0.00006 2.04164 A3 2.13550 0.00002 0.00000 0.00009 0.00009 2.13559 A4 2.10602 0.00009 0.00000 -0.00030 -0.00031 2.10571 A5 2.04159 -0.00003 0.00000 0.00011 0.00011 2.04171 A6 2.13557 -0.00006 0.00000 0.00020 0.00020 2.13577 A7 2.13500 0.00009 0.00000 0.00044 0.00041 2.13541 A8 2.12920 -0.00001 0.00000 0.00179 0.00178 2.13098 A9 1.60076 0.00005 0.00000 -0.00099 -0.00091 1.59985 A10 2.01859 -0.00008 0.00000 -0.00223 -0.00218 2.01641 A11 1.66829 0.00026 0.00000 -0.00380 -0.00390 1.66439 A12 2.13429 0.00006 0.00000 -0.00005 -0.00004 2.13425 A13 2.13218 -0.00011 0.00000 0.00016 0.00015 2.13233 A14 2.01635 0.00005 0.00000 -0.00013 -0.00013 2.01622 A15 1.50547 0.00020 0.00000 0.00055 0.00050 1.50597 A16 1.92285 0.00006 0.00000 0.00055 0.00056 1.92341 A17 1.88672 -0.00012 0.00000 -0.00169 -0.00170 1.88502 A18 1.98383 0.00003 0.00000 0.00071 0.00070 1.98453 A19 1.84735 -0.00004 0.00000 -0.00082 -0.00083 1.84652 A20 1.90997 -0.00003 0.00000 -0.00013 -0.00013 1.90985 A21 1.90797 0.00009 0.00000 0.00127 0.00128 1.90925 A22 1.98429 0.00006 0.00000 0.00108 0.00108 1.98537 A23 1.92824 -0.00022 0.00000 -0.00658 -0.00663 1.92161 A24 1.88274 0.00004 0.00000 0.00078 0.00081 1.88354 A25 1.89933 0.00023 0.00000 0.00840 0.00843 1.90776 A26 1.91447 -0.00015 0.00000 -0.00231 -0.00232 1.91214 A27 1.85000 0.00003 0.00000 -0.00172 -0.00169 1.84830 A28 2.51609 -0.00001 0.00000 -0.00284 -0.00297 2.51312 A29 2.03882 0.00003 0.00000 -0.00276 -0.00273 2.03608 A30 1.89193 0.00014 0.00000 0.00151 0.00153 1.89346 A31 1.89461 -0.00011 0.00000 -0.00208 -0.00210 1.89251 A32 1.88745 -0.00022 0.00000 0.00029 0.00020 1.88765 A33 1.88742 0.00013 0.00000 0.00376 0.00381 1.89123 A34 1.85541 0.00005 0.00000 -0.00056 -0.00055 1.85486 A35 2.38698 -0.00009 0.00000 -0.00115 -0.00113 2.38585 A36 1.92714 0.00032 0.00000 0.00231 0.00224 1.92938 A37 1.96894 -0.00022 0.00000 -0.00105 -0.00103 1.96791 A38 1.66265 -0.00012 0.00000 -0.02224 -0.02228 1.64036 A39 1.54656 0.00014 0.00000 0.00579 0.00583 1.55238 A40 1.47507 -0.00009 0.00000 0.01821 0.01822 1.49330 A41 1.96926 -0.00013 0.00000 -0.02422 -0.02427 1.94500 A42 1.28477 -0.00012 0.00000 0.02206 0.02208 1.30684 A43 2.38303 0.00021 0.00000 0.00266 0.00265 2.38568 A44 1.93321 -0.00025 0.00000 -0.00227 -0.00219 1.93102 A45 1.96694 0.00003 0.00000 -0.00040 -0.00048 1.96646 A46 2.31604 0.00022 0.00000 -0.01302 -0.01314 2.30290 A47 1.85491 -0.00018 0.00000 0.00003 -0.00002 1.85489 A48 1.85370 0.00007 0.00000 0.00050 0.00050 1.85420 D1 -0.16901 0.00005 0.00000 0.00120 0.00118 -0.16783 D2 2.97034 0.00014 0.00000 0.00381 0.00379 2.97413 D3 2.97093 -0.00006 0.00000 -0.00093 -0.00094 2.96999 D4 -0.17291 0.00004 0.00000 0.00168 0.00168 -0.17123 D5 -3.13119 -0.00010 0.00000 -0.00318 -0.00318 -3.13437 D6 -0.02010 -0.00010 0.00000 -0.00401 -0.00401 -0.02411 D7 0.01215 0.00001 0.00000 -0.00094 -0.00094 0.01120 D8 3.12324 0.00001 0.00000 -0.00177 -0.00178 3.12146 D9 3.13516 0.00010 0.00000 0.00637 0.00636 3.14152 D10 -0.03792 0.00005 0.00000 0.00630 0.00633 -0.03159 D11 1.66683 0.00039 0.00000 0.00137 0.00133 1.66815 D12 -0.00407 0.00000 0.00000 0.00362 0.00360 -0.00046 D13 3.10604 -0.00005 0.00000 0.00355 0.00358 3.10962 D14 -1.47240 0.00029 0.00000 -0.00138 -0.00143 -1.47383 D15 -1.26355 0.00010 0.00000 -0.00715 -0.00721 -1.27075 D16 1.90767 0.00015 0.00000 -0.00715 -0.00725 1.90042 D17 0.39174 -0.00009 0.00000 -0.01017 -0.01018 0.38156 D18 2.53298 0.00008 0.00000 -0.00337 -0.00341 2.52957 D19 -1.73543 0.00003 0.00000 -0.00850 -0.00851 -1.74394 D20 -2.77937 -0.00014 0.00000 -0.01019 -0.01017 -2.78954 D21 -0.63812 0.00003 0.00000 -0.00340 -0.00340 -0.64153 D22 1.37665 -0.00002 0.00000 -0.00852 -0.00850 1.36816 D23 -1.27581 -0.00031 0.00000 -0.00685 -0.00688 -1.28269 D24 0.86544 -0.00014 0.00000 -0.00005 -0.00012 0.86532 D25 2.88021 -0.00019 0.00000 -0.00518 -0.00521 2.87500 D26 -1.30432 -0.00024 0.00000 0.01079 0.01071 -1.29361 D27 1.08024 -0.00002 0.00000 0.01271 0.01271 1.09295 D28 3.05175 0.00001 0.00000 0.01042 0.01053 3.06228 D29 0.83161 -0.00022 0.00000 0.01210 0.01201 0.84362 D30 -3.06701 0.00001 0.00000 0.01402 0.01401 -3.05300 D31 -1.09550 0.00003 0.00000 0.01173 0.01183 -1.08367 D32 2.52540 0.00005 0.00000 0.00034 0.00035 2.52575 D33 -1.74681 -0.00003 0.00000 -0.00130 -0.00129 -1.74809 D34 0.37465 0.00002 0.00000 -0.00043 -0.00042 0.37423 D35 -0.64477 0.00004 0.00000 -0.00043 -0.00043 -0.64520 D36 1.36621 -0.00003 0.00000 -0.00207 -0.00207 1.36414 D37 -2.79552 0.00002 0.00000 -0.00120 -0.00120 -2.79671 D38 2.05770 -0.00007 0.00000 0.01419 0.01420 2.07191 D39 -0.53239 0.00002 0.00000 0.00711 0.00710 -0.52529 D40 -2.68945 0.00009 0.00000 0.00856 0.00859 -2.68086 D41 1.57708 0.00001 0.00000 0.00718 0.00718 1.58426 D42 -2.69016 -0.00006 0.00000 0.00598 0.00597 -2.68419 D43 1.43597 0.00001 0.00000 0.00743 0.00746 1.44343 D44 -0.58069 -0.00007 0.00000 0.00605 0.00605 -0.57464 D45 1.57719 -0.00004 0.00000 0.00633 0.00631 1.58350 D46 -0.57987 0.00003 0.00000 0.00778 0.00781 -0.57206 D47 -2.59653 -0.00006 0.00000 0.00640 0.00639 -2.59013 D48 -1.39673 -0.00014 0.00000 -0.02944 -0.02936 -1.42608 D49 0.79338 -0.00006 0.00000 -0.02667 -0.02665 0.76673 D50 2.85126 -0.00010 0.00000 -0.02606 -0.02602 2.82524 D51 0.59299 0.00031 0.00000 0.01688 0.01691 0.60990 D52 3.00630 0.00011 0.00000 0.02130 0.02125 3.02755 D53 0.86766 0.00009 0.00000 0.02103 0.02100 0.88866 D54 -1.13471 0.00009 0.00000 0.01961 0.01959 -1.11512 D55 2.06094 0.00000 0.00000 -0.00143 -0.00143 2.05952 D56 -1.99627 -0.00003 0.00000 -0.00368 -0.00368 -1.99994 D57 0.02707 0.00004 0.00000 0.00054 0.00055 0.02762 D58 -2.05213 -0.00020 0.00000 -0.00473 -0.00476 -2.05689 D59 2.00330 -0.00024 0.00000 -0.00241 -0.00250 2.00080 D60 -0.02006 -0.00007 0.00000 -0.00429 -0.00429 -0.02435 D61 1.63205 0.00009 0.00000 -0.00982 -0.00987 1.62218 D62 1.73284 0.00020 0.00000 -0.01528 -0.01519 1.71765 D63 -0.00060 -0.00002 0.00000 0.00493 0.00496 0.00436 D64 3.13507 -0.00006 0.00000 0.00123 0.00119 3.13626 D65 -1.49056 0.00011 0.00000 -0.01773 -0.01773 -1.50829 D66 -1.38976 0.00021 0.00000 -0.02319 -0.02305 -1.41281 D67 -3.12320 -0.00001 0.00000 -0.00298 -0.00291 -3.12610 D68 0.01246 -0.00005 0.00000 -0.00668 -0.00667 0.00580 D69 0.00535 0.00007 0.00000 0.00676 0.00677 0.01211 D70 -3.12213 0.00009 0.00000 0.00089 0.00093 -3.12120 D71 1.60809 -0.00013 0.00000 -0.01316 -0.01322 1.59487 D72 1.87272 -0.00012 0.00000 -0.01551 -0.01547 1.85725 D73 -0.02489 0.00001 0.00000 0.00371 0.00369 -0.02120 D74 3.11228 -0.00002 0.00000 0.00097 0.00091 3.11319 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.066238 0.001800 NO RMS Displacement 0.015725 0.001200 NO Predicted change in Energy=-3.605169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338668 0.002241 0.089111 2 6 0 -1.069837 -1.016065 0.845567 3 6 0 -1.906649 -0.664504 1.834232 4 6 0 -0.630221 1.304355 0.235171 5 1 0 0.441429 -0.347564 -0.582210 6 1 0 -0.900462 -2.053066 0.567742 7 1 0 -2.463354 -1.397328 2.413528 8 1 0 -0.108841 2.081773 -0.317901 9 6 0 -1.724912 1.780964 1.144009 10 1 0 -1.440133 2.741909 1.614340 11 1 0 -2.621254 2.003266 0.517308 12 6 0 -2.105524 0.767228 2.239653 13 1 0 -3.159010 0.934426 2.544004 14 1 0 -1.492611 0.953744 3.148488 15 6 0 -5.471349 0.936571 0.975899 16 6 0 -4.252384 0.367511 -0.878898 17 6 0 -4.575866 -0.776804 -0.251405 18 1 0 -6.533940 1.197403 0.897568 19 1 0 -3.700203 0.647534 -1.749488 20 1 0 -4.395074 -1.819561 -0.394678 21 1 0 -4.944610 1.276734 1.880868 22 8 0 -5.344061 -0.513061 0.894218 23 8 0 -4.777504 1.474069 -0.188845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464165 0.000000 3 C 2.438967 1.342129 0.000000 4 C 1.342326 2.439303 2.839485 0.000000 5 H 1.087008 2.183888 3.384245 2.131990 0.000000 6 H 2.183801 1.086851 2.131787 3.384659 2.455973 7 H 3.446156 2.132077 1.087444 3.924883 4.302814 8 H 2.131416 3.445834 3.925026 1.087246 2.504862 9 C 2.489645 2.888176 2.547498 1.500497 3.493350 10 H 3.323452 3.853635 3.445235 2.150494 4.232015 11 H 3.065559 3.410427 3.059730 2.128918 4.014395 12 C 2.886488 2.489229 1.501258 2.546168 3.961394 13 H 3.853543 3.324717 2.151455 3.444173 4.937597 14 H 3.405397 3.059793 2.125422 3.058441 4.399093 15 C 5.291859 4.816958 4.000907 4.911259 6.248012 16 C 4.048164 3.875134 3.732104 3.903703 4.757230 17 C 4.321655 3.681417 3.389279 4.487326 5.046477 18 H 6.361086 5.895640 5.075023 5.941726 7.296057 19 H 3.885456 4.052246 4.216792 3.714173 4.416545 20 H 4.472968 3.638820 3.534750 4.932513 5.059022 21 H 5.103864 4.619810 3.605522 4.617688 6.141215 22 O 5.095850 4.303995 3.566842 5.094864 5.973200 23 O 4.684741 4.584492 4.111951 4.172355 5.541691 6 7 8 9 10 6 H 0.000000 7 H 2.505902 0.000000 8 H 4.302084 5.010846 0.000000 9 C 3.963784 3.501216 2.199853 0.000000 10 H 4.937449 4.338084 2.437555 1.107125 0.000000 11 H 4.406529 3.896745 2.648765 1.116065 1.773166 12 C 3.493068 2.200814 3.500836 1.540441 2.175575 13 H 4.234590 2.436809 4.337100 2.175603 2.661918 14 H 4.006469 2.647649 3.899118 2.180869 2.356672 15 C 5.477000 4.069631 5.633994 3.844093 4.462909 16 C 4.380336 4.141902 4.519110 3.532438 4.445532 17 C 3.975983 3.456823 5.303790 4.076432 5.069040 18 H 6.512328 5.059688 6.598588 4.850570 5.370859 19 H 4.527841 4.800204 4.123634 3.682223 4.561761 20 H 3.632229 3.434508 5.796386 4.739315 5.794380 21 H 5.400649 3.686593 5.372833 3.341208 3.807773 22 O 4.714209 3.374715 5.967405 4.292224 5.133620 23 O 5.295711 4.513596 4.709816 3.344997 3.999617 11 12 13 14 15 11 H 0.000000 12 C 2.181797 0.000000 13 H 2.353529 1.109241 0.000000 14 H 3.049334 1.111949 1.772754 0.000000 15 C 3.077529 3.599240 2.793899 4.533298 0.000000 16 C 2.699199 3.807117 3.637735 4.917301 2.291283 17 C 3.484282 3.833014 3.570728 4.905153 2.289938 18 H 4.012870 4.647269 3.764315 5.526392 1.096936 19 H 2.853157 4.297741 4.336966 5.381208 3.263163 20 H 4.311864 4.344332 4.212855 5.354394 3.260845 21 H 2.790185 2.906671 1.935276 3.691542 1.100970 22 O 3.726613 3.733290 3.097008 4.697543 1.457500 23 O 2.329832 3.679225 3.221676 4.711586 1.458407 16 17 18 19 20 16 C 0.000000 17 C 1.344561 0.000000 18 H 3.008330 3.008602 0.000000 19 H 1.068290 2.244945 3.916546 0.000000 20 H 2.244574 1.067968 3.917489 2.899123 0.000000 21 H 2.987001 2.983217 1.870600 3.888950 3.881642 22 O 2.260776 1.404328 2.083630 3.322414 2.066101 23 O 1.405843 2.260752 2.083724 2.068658 3.322140 21 22 23 21 H 0.000000 22 O 2.082404 0.000000 23 O 2.085804 2.332959 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.552511 0.364984 -0.896954 2 6 0 -1.920229 1.387821 -0.061607 3 6 0 -1.215993 1.042422 1.027457 4 6 0 -2.285077 -0.936452 -0.705688 5 1 0 -3.240604 0.710940 -1.664045 6 1 0 -2.050486 2.422957 -0.366193 7 1 0 -0.735110 1.778722 1.667103 8 1 0 -2.734347 -1.717202 -1.314531 9 6 0 -1.315260 -1.407912 0.337705 10 1 0 -1.659650 -2.364808 0.775280 11 1 0 -0.347462 -1.636395 -0.169015 12 6 0 -1.073606 -0.386514 1.465228 13 1 0 -0.067469 -0.553088 1.901528 14 1 0 -1.796951 -0.565153 2.290632 15 6 0 2.424518 -0.570823 0.638372 16 6 0 1.451226 -0.013884 -1.359752 17 6 0 1.695714 1.134634 -0.704788 18 1 0 3.487819 -0.833944 0.696906 19 1 0 1.012803 -0.299612 -2.291089 20 1 0 1.537139 2.176564 -0.877391 21 1 0 1.786752 -0.903273 1.471959 22 8 0 2.312268 0.878350 0.530653 23 8 0 1.882091 -1.116020 -0.600775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8186483 0.7413010 0.7101332 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.6354793099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004440 0.000216 0.001084 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.584840709921E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9984 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 -0.000002654 -0.000042031 -0.000059116 2 6 0.000080873 -0.000020165 -0.000162477 3 6 0.000203345 -0.000063940 0.000121071 4 6 0.000019661 0.000059872 0.000042611 5 1 0.000013260 0.000001300 0.000006239 6 1 -0.000027536 -0.000007369 -0.000011949 7 1 -0.000148080 0.000006861 0.000002909 8 1 0.000031292 0.000011085 0.000032229 9 6 -0.000048560 0.000038448 -0.000048151 10 1 -0.000058154 0.000032781 -0.000015299 11 1 -0.000068397 -0.000053995 0.000014353 12 6 0.000444642 0.000237231 0.000416692 13 1 -0.000173781 -0.000054324 -0.000132254 14 1 0.000033320 -0.000035706 0.000003887 15 6 -0.000057189 -0.000043655 -0.000048784 16 6 -0.000040755 0.000017737 -0.000117225 17 6 -0.000174306 -0.000086131 0.000221189 18 1 -0.000023307 -0.000023374 -0.000011569 19 1 0.000005619 0.000016774 0.000001848 20 1 -0.000087175 -0.000138971 -0.000163604 21 1 0.000040097 -0.000016498 -0.000351196 22 8 -0.000052885 0.000081436 0.000028005 23 8 0.000090669 0.000082634 0.000230590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444642 RMS 0.000120263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203529 RMS 0.000063358 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00085 0.00020 0.00077 0.00377 0.00531 Eigenvalues --- 0.00713 0.00825 0.00893 0.01108 0.01453 Eigenvalues --- 0.01601 0.01648 0.01843 0.02014 0.02158 Eigenvalues --- 0.02439 0.02619 0.02700 0.03276 0.03358 Eigenvalues --- 0.03430 0.03800 0.03994 0.04765 0.05548 Eigenvalues --- 0.05724 0.05812 0.06372 0.07194 0.07704 Eigenvalues --- 0.08182 0.08733 0.09875 0.10437 0.10703 Eigenvalues --- 0.10980 0.13393 0.14325 0.14963 0.20841 Eigenvalues --- 0.22740 0.23363 0.23685 0.24009 0.24575 Eigenvalues --- 0.24764 0.25064 0.25308 0.25838 0.26476 Eigenvalues --- 0.27372 0.27398 0.28059 0.31540 0.31839 Eigenvalues --- 0.33060 0.34930 0.38462 0.39898 0.42040 Eigenvalues --- 0.64375 0.65195 0.71337 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 0.80571 -0.20165 -0.19069 0.17366 -0.17070 A40 D61 D65 R12 D26 1 0.16131 -0.15781 -0.13782 -0.13210 0.09595 RFO step: Lambda0=7.436396194D-06 Lambda=-8.67694525D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.02984856 RMS(Int)= 0.00055754 Iteration 2 RMS(Cart)= 0.00061720 RMS(Int)= 0.00015684 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00015684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76687 0.00006 0.00000 -0.00027 -0.00028 2.76659 R2 2.53663 0.00012 0.00000 -0.00006 -0.00008 2.53654 R3 2.05415 0.00001 0.00000 0.00001 0.00001 2.05416 R4 2.53626 0.00016 0.00000 -0.00041 -0.00040 2.53586 R5 2.05385 0.00001 0.00000 0.00008 0.00008 2.05393 R6 2.05497 0.00011 0.00000 -0.00048 -0.00053 2.05444 R7 2.83697 0.00015 0.00000 0.00114 0.00122 2.83819 R8 6.40481 0.00020 0.00000 0.13735 0.13720 6.54201 R9 2.05460 0.00001 0.00000 0.00015 0.00015 2.05474 R10 2.83553 0.00003 0.00000 -0.00025 -0.00026 2.83526 R11 6.53245 -0.00003 0.00000 0.15354 0.15321 6.68566 R12 6.49028 0.00010 0.00000 0.18595 0.18616 6.67644 R13 2.09216 0.00001 0.00000 -0.00008 -0.00008 2.09208 R14 2.10906 0.00004 0.00000 0.00080 0.00080 2.10986 R15 2.91101 -0.00003 0.00000 0.00046 0.00047 2.91148 R16 2.09616 0.00014 0.00000 0.00218 0.00236 2.09852 R17 2.10128 0.00002 0.00000 -0.00095 -0.00095 2.10033 R18 3.65714 0.00008 0.00000 -0.09142 -0.09116 3.56598 R19 2.07291 0.00002 0.00000 -0.00026 -0.00026 2.07264 R20 2.08053 -0.00018 0.00000 -0.00118 -0.00097 2.07956 R21 2.75428 -0.00004 0.00000 0.00072 0.00055 2.75483 R22 2.75599 -0.00015 0.00000 -0.00156 -0.00151 2.75448 R23 2.54085 0.00011 0.00000 0.00131 0.00134 2.54219 R24 2.01878 0.00001 0.00000 0.00014 0.00014 2.01892 R25 2.65666 0.00000 0.00000 -0.00004 0.00008 2.65674 R26 2.01817 0.00011 0.00000 -0.00115 -0.00111 2.01706 R27 2.65379 -0.00003 0.00000 -0.00061 -0.00072 2.65308 A1 2.10595 0.00002 0.00000 0.00019 0.00017 2.10611 A2 2.04164 -0.00001 0.00000 -0.00011 -0.00010 2.04154 A3 2.13559 -0.00001 0.00000 -0.00009 -0.00008 2.13551 A4 2.10571 -0.00006 0.00000 -0.00012 -0.00009 2.10561 A5 2.04171 0.00004 0.00000 0.00032 0.00030 2.04201 A6 2.13577 0.00002 0.00000 -0.00020 -0.00022 2.13556 A7 2.13541 0.00006 0.00000 -0.00131 -0.00160 2.13381 A8 2.13098 -0.00003 0.00000 0.00268 0.00261 2.13359 A9 1.59985 0.00004 0.00000 0.00759 0.00793 1.60778 A10 2.01641 -0.00003 0.00000 -0.00129 -0.00093 2.01547 A11 1.66439 0.00005 0.00000 -0.02261 -0.02286 1.64153 A12 2.13425 -0.00001 0.00000 -0.00045 -0.00045 2.13380 A13 2.13233 0.00002 0.00000 0.00102 0.00101 2.13334 A14 2.01622 -0.00001 0.00000 -0.00057 -0.00056 2.01566 A15 1.50597 0.00011 0.00000 0.00262 0.00226 1.50823 A16 1.92341 0.00003 0.00000 -0.00024 -0.00025 1.92315 A17 1.88502 0.00004 0.00000 -0.00063 -0.00062 1.88440 A18 1.98453 -0.00003 0.00000 0.00223 0.00224 1.98677 A19 1.84652 0.00000 0.00000 -0.00054 -0.00054 1.84598 A20 1.90985 0.00000 0.00000 0.00046 0.00045 1.91030 A21 1.90925 -0.00003 0.00000 -0.00152 -0.00152 1.90773 A22 1.98537 0.00004 0.00000 0.00104 0.00096 1.98633 A23 1.92161 -0.00009 0.00000 -0.00387 -0.00364 1.91797 A24 1.88354 0.00002 0.00000 0.00170 0.00171 1.88526 A25 1.90776 -0.00008 0.00000 -0.00272 -0.00300 1.90476 A26 1.91214 0.00002 0.00000 0.00181 0.00181 1.91395 A27 1.84830 0.00009 0.00000 0.00225 0.00236 1.85066 A28 2.51312 -0.00003 0.00000 0.00560 0.00478 2.51790 A29 2.03608 0.00005 0.00000 0.00219 0.00233 2.03841 A30 1.89346 -0.00001 0.00000 -0.00026 -0.00035 1.89311 A31 1.89251 0.00001 0.00000 0.00161 0.00170 1.89421 A32 1.88765 -0.00005 0.00000 -0.00134 -0.00139 1.88626 A33 1.89123 -0.00013 0.00000 -0.00291 -0.00300 1.88823 A34 1.85486 0.00014 0.00000 0.00060 0.00059 1.85545 A35 2.38585 0.00001 0.00000 -0.00056 -0.00054 2.38531 A36 1.92938 0.00001 0.00000 0.00162 0.00157 1.93095 A37 1.96791 -0.00002 0.00000 -0.00102 -0.00100 1.96691 A38 1.64036 -0.00007 0.00000 -0.03031 -0.03023 1.61013 A39 1.55238 0.00006 0.00000 0.02660 0.02652 1.57890 A40 1.49330 0.00005 0.00000 0.00113 0.00090 1.49420 A41 1.94500 -0.00006 0.00000 -0.03415 -0.03418 1.91082 A42 1.30684 0.00005 0.00000 0.01381 0.01344 1.32028 A43 2.38568 -0.00004 0.00000 -0.00010 0.00010 2.38578 A44 1.93102 -0.00002 0.00000 -0.00193 -0.00193 1.92909 A45 1.96646 0.00006 0.00000 0.00201 0.00180 1.96825 A46 2.30290 0.00018 0.00000 0.02242 0.02218 2.32508 A47 1.85489 -0.00007 0.00000 0.00063 0.00072 1.85560 A48 1.85420 -0.00007 0.00000 -0.00103 -0.00107 1.85313 D1 -0.16783 -0.00002 0.00000 0.00279 0.00277 -0.16506 D2 2.97413 -0.00002 0.00000 0.00556 0.00553 2.97967 D3 2.96999 -0.00001 0.00000 -0.00013 -0.00013 2.96986 D4 -0.17123 -0.00001 0.00000 0.00265 0.00263 -0.16860 D5 -3.13437 0.00002 0.00000 -0.00445 -0.00444 -3.13881 D6 -0.02411 0.00000 0.00000 -0.00432 -0.00432 -0.02843 D7 0.01120 0.00001 0.00000 -0.00137 -0.00138 0.00982 D8 3.12146 0.00000 0.00000 -0.00125 -0.00126 3.12020 D9 3.14152 -0.00005 0.00000 0.00572 0.00566 -3.13601 D10 -0.03159 -0.00001 0.00000 0.00884 0.00889 -0.02270 D11 1.66815 0.00008 0.00000 -0.01284 -0.01289 1.65526 D12 -0.00046 -0.00005 0.00000 0.00279 0.00274 0.00228 D13 3.10962 -0.00001 0.00000 0.00592 0.00597 3.11559 D14 -1.47383 0.00008 0.00000 -0.01577 -0.01581 -1.48964 D15 -1.27075 0.00005 0.00000 -0.03008 -0.03021 -1.30097 D16 1.90042 0.00001 0.00000 -0.03308 -0.03330 1.86712 D17 0.38156 0.00006 0.00000 -0.01772 -0.01777 0.36379 D18 2.52957 -0.00007 0.00000 -0.02349 -0.02376 2.50580 D19 -1.74394 0.00000 0.00000 -0.02192 -0.02194 -1.76587 D20 -2.78954 0.00010 0.00000 -0.01480 -0.01476 -2.80430 D21 -0.64153 -0.00003 0.00000 -0.02057 -0.02075 -0.66228 D22 1.36816 0.00004 0.00000 -0.01900 -0.01893 1.34923 D23 -1.28269 -0.00001 0.00000 -0.01273 -0.01296 -1.29565 D24 0.86532 -0.00015 0.00000 -0.01849 -0.01895 0.84637 D25 2.87500 -0.00008 0.00000 -0.01693 -0.01713 2.85788 D26 -1.29361 0.00008 0.00000 0.03043 0.03054 -1.26307 D27 1.09295 0.00004 0.00000 0.03108 0.03108 1.12403 D28 3.06228 0.00009 0.00000 0.03060 0.03057 3.09285 D29 0.84362 0.00006 0.00000 0.03199 0.03201 0.87564 D30 -3.05300 0.00001 0.00000 0.03264 0.03256 -3.02045 D31 -1.08367 0.00007 0.00000 0.03216 0.03205 -1.05162 D32 2.52575 0.00004 0.00000 -0.00271 -0.00271 2.52304 D33 -1.74809 0.00007 0.00000 -0.00382 -0.00383 -1.75192 D34 0.37423 0.00004 0.00000 -0.00475 -0.00475 0.36949 D35 -0.64520 0.00003 0.00000 -0.00259 -0.00259 -0.64779 D36 1.36414 0.00006 0.00000 -0.00371 -0.00371 1.36043 D37 -2.79671 0.00003 0.00000 -0.00463 -0.00463 -2.80135 D38 2.07191 -0.00001 0.00000 0.04126 0.04110 2.11301 D39 -0.52529 -0.00007 0.00000 0.01525 0.01526 -0.51004 D40 -2.68086 0.00007 0.00000 0.02162 0.02158 -2.65928 D41 1.58426 -0.00001 0.00000 0.01944 0.01943 1.60369 D42 -2.68419 -0.00009 0.00000 0.01361 0.01363 -2.67057 D43 1.44343 0.00005 0.00000 0.01998 0.01995 1.46338 D44 -0.57464 -0.00002 0.00000 0.01781 0.01780 -0.55684 D45 1.58350 -0.00007 0.00000 0.01485 0.01487 1.59837 D46 -0.57206 0.00008 0.00000 0.02122 0.02119 -0.55087 D47 -2.59013 0.00000 0.00000 0.01905 0.01904 -2.57109 D48 -1.42608 0.00007 0.00000 -0.07399 -0.07386 -1.49995 D49 0.76673 0.00001 0.00000 -0.07726 -0.07724 0.68949 D50 2.82524 0.00004 0.00000 -0.07529 -0.07535 2.74989 D51 0.60990 0.00011 0.00000 0.07769 0.07805 0.68795 D52 3.02755 0.00000 0.00000 0.00666 0.00683 3.03438 D53 0.88866 0.00002 0.00000 0.00653 0.00677 0.89543 D54 -1.11512 -0.00005 0.00000 0.00802 0.00832 -1.10679 D55 2.05952 0.00002 0.00000 0.00556 0.00568 2.06520 D56 -1.99994 0.00005 0.00000 0.00722 0.00742 -1.99253 D57 0.02762 -0.00006 0.00000 0.00350 0.00357 0.03119 D58 -2.05689 0.00001 0.00000 -0.00433 -0.00437 -2.06126 D59 2.00080 0.00002 0.00000 -0.00619 -0.00640 1.99440 D60 -0.02435 0.00008 0.00000 -0.00353 -0.00364 -0.02799 D61 1.62218 -0.00002 0.00000 0.01477 0.01475 1.63693 D62 1.71765 -0.00002 0.00000 0.00069 0.00105 1.71871 D63 0.00436 -0.00002 0.00000 0.00816 0.00816 0.01252 D64 3.13626 0.00001 0.00000 0.00456 0.00437 3.14063 D65 -1.50829 0.00001 0.00000 0.01010 0.01018 -1.49810 D66 -1.41281 0.00000 0.00000 -0.00399 -0.00351 -1.41632 D67 -3.12610 0.00000 0.00000 0.00349 0.00360 -3.12251 D68 0.00580 0.00004 0.00000 -0.00011 -0.00019 0.00560 D69 0.01211 -0.00007 0.00000 0.00233 0.00245 0.01456 D70 -3.12120 -0.00005 0.00000 -0.00114 -0.00094 -3.12215 D71 1.59487 -0.00004 0.00000 -0.03406 -0.03404 1.56083 D72 1.85725 -0.00003 0.00000 -0.03448 -0.03455 1.82269 D73 -0.02120 0.00002 0.00000 -0.00215 -0.00214 -0.02334 D74 3.11319 0.00004 0.00000 -0.00484 -0.00497 3.10823 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.163984 0.001800 NO RMS Displacement 0.030034 0.001200 NO Predicted change in Energy=-4.155645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331166 0.016353 0.089665 2 6 0 -1.041199 -1.012712 0.851385 3 6 0 -1.878317 -0.673543 1.843827 4 6 0 -0.641224 1.313926 0.237618 5 1 0 0.451128 -0.321551 -0.585192 6 1 0 -0.854262 -2.047417 0.576111 7 1 0 -2.414898 -1.415838 2.429491 8 1 0 -0.132554 2.099002 -0.316623 9 6 0 -1.739563 1.775244 1.149707 10 1 0 -1.465260 2.738580 1.621271 11 1 0 -2.639538 1.988922 0.524456 12 6 0 -2.109829 0.755524 2.243688 13 1 0 -3.172668 0.899974 2.531250 14 1 0 -1.513781 0.957021 3.159899 15 6 0 -5.448147 0.959943 0.970962 16 6 0 -4.258329 0.346456 -0.886704 17 6 0 -4.624587 -0.786662 -0.260890 18 1 0 -6.499823 1.263161 0.900265 19 1 0 -3.699703 0.606486 -1.759473 20 1 0 -4.481851 -1.834587 -0.405046 21 1 0 -4.900499 1.275182 1.871911 22 8 0 -5.379963 -0.493757 0.885706 23 8 0 -4.739005 1.472070 -0.195000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464015 0.000000 3 C 2.438589 1.341918 0.000000 4 C 1.342282 2.439248 2.839074 0.000000 5 H 1.087012 2.183689 3.383836 2.131909 0.000000 6 H 2.183897 1.086892 2.131507 3.385053 2.455866 7 H 3.444982 2.130723 1.087163 3.924518 4.301149 8 H 2.131183 3.445670 3.924569 1.087324 2.504375 9 C 2.490174 2.889534 2.549042 1.500357 3.493645 10 H 3.323026 3.852888 3.444232 2.150156 4.231480 11 H 3.067352 3.416339 3.067396 2.128651 4.015199 12 C 2.889607 2.491412 1.501905 2.548123 3.964991 13 H 3.849189 3.320162 2.150315 3.440975 4.933177 14 H 3.421954 3.071225 2.126892 3.070580 4.418294 15 C 5.277361 4.829788 4.021674 4.875408 6.234203 16 C 4.060156 3.901053 3.763065 3.909418 4.766144 17 C 4.381916 3.758846 3.461883 4.530801 5.107287 18 H 6.345387 5.914268 5.098966 5.896174 7.282419 19 H 3.887751 4.062760 4.235528 3.720637 4.412435 20 H 4.571532 3.753956 3.630956 5.007651 5.162946 21 H 5.063581 4.601101 3.596096 4.562219 6.101379 22 O 5.136559 4.369824 3.634810 5.113060 6.016213 23 O 4.650719 4.576334 4.116310 4.123588 5.505162 6 7 8 9 10 6 H 0.000000 7 H 2.503896 0.000000 8 H 4.302397 5.010423 0.000000 9 C 3.965540 3.503845 2.199414 0.000000 10 H 4.936744 4.337537 2.437334 1.107082 0.000000 11 H 4.413831 3.907942 2.646601 1.116491 1.773111 12 C 3.494816 2.200546 3.502819 1.540688 2.176094 13 H 4.229029 2.438762 4.334782 2.174522 2.669041 14 H 4.017160 2.641206 3.911280 2.182049 2.354503 15 C 5.504897 4.119738 5.586668 3.801350 4.410198 16 C 4.411136 4.183428 4.518675 3.540139 4.451228 17 C 4.062687 3.537900 5.339337 4.108103 5.094233 18 H 6.552661 5.118807 6.536173 4.794218 5.295616 19 H 4.538136 4.825758 4.127223 3.697496 4.579082 20 H 3.763956 3.533022 5.864923 4.792523 5.841202 21 H 5.393589 3.705496 5.310523 3.280725 3.742356 22 O 4.794963 3.467725 5.975223 4.297740 5.129714 23 O 5.298360 4.541965 4.650508 3.301031 3.952252 11 12 13 14 15 11 H 0.000000 12 C 2.181197 0.000000 13 H 2.344623 1.110488 0.000000 14 H 3.045933 1.111448 1.774925 0.000000 15 C 3.024310 3.578545 2.759692 4.502298 0.000000 16 C 2.703618 3.818735 3.628698 4.927507 2.289750 17 C 3.501579 3.869787 3.570553 4.941593 2.290488 18 H 3.945854 4.618932 3.723167 5.482726 1.096796 19 H 2.872527 4.309896 4.332921 5.394566 3.261482 20 H 4.344802 4.398972 4.220618 5.413995 3.261368 21 H 2.727087 2.862884 1.887037 3.637306 1.100456 22 O 3.715390 3.754809 3.085846 4.714241 1.457793 23 O 2.278709 3.656939 3.195801 4.682167 1.457609 16 17 18 19 20 16 C 0.000000 17 C 1.345268 0.000000 18 H 3.009635 3.011074 0.000000 19 H 1.068365 2.245445 3.917410 0.000000 20 H 2.244751 1.067380 3.920726 2.899149 0.000000 21 H 2.980750 2.979290 1.871384 3.882785 3.876914 22 O 2.259526 1.403947 2.083521 3.321262 2.066511 23 O 1.405884 2.262588 2.084162 2.068081 3.323285 21 22 23 21 H 0.000000 22 O 2.081257 0.000000 23 O 2.082538 2.333073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.555627 0.356912 -0.906113 2 6 0 -1.948452 1.386417 -0.060655 3 6 0 -1.249354 1.048050 1.033655 4 6 0 -2.271274 -0.940990 -0.715556 5 1 0 -3.241931 0.694799 -1.678392 6 1 0 -2.094828 2.420780 -0.360658 7 1 0 -0.791916 1.790706 1.682604 8 1 0 -2.705274 -1.726405 -1.329592 9 6 0 -1.303034 -1.402386 0.333584 10 1 0 -1.639412 -2.363670 0.767651 11 1 0 -0.329594 -1.620102 -0.167979 12 6 0 -1.076205 -0.380423 1.464009 13 1 0 -0.060544 -0.526673 1.888542 14 1 0 -1.787581 -0.577789 2.294857 15 6 0 2.399350 -0.596797 0.639583 16 6 0 1.464575 0.014254 -1.359358 17 6 0 1.749010 1.148269 -0.693886 18 1 0 3.450372 -0.902823 0.707883 19 1 0 1.024216 -0.246917 -2.297056 20 1 0 1.629336 2.196122 -0.858148 21 1 0 1.737633 -0.908068 1.461924 22 8 0 2.347030 0.856815 0.542437 23 8 0 1.847419 -1.110539 -0.607839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8142991 0.7372903 0.7071200 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.3834414724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002755 0.001641 0.000780 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585150122877E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9984 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 0.000061978 -0.000022335 -0.000037644 2 6 0.000250913 0.000116788 -0.000156482 3 6 -0.000131941 0.000321522 0.000200277 4 6 -0.000028528 0.000106043 0.000088800 5 1 -0.000002253 0.000005003 -0.000018439 6 1 0.000006411 -0.000007999 -0.000003907 7 1 -0.000279459 -0.000057185 0.000139846 8 1 -0.000005403 0.000015156 -0.000006983 9 6 0.000077862 -0.000031793 0.000068173 10 1 -0.000021326 0.000004770 0.000019697 11 1 0.000096748 0.000010723 -0.000083011 12 6 0.000233706 -0.000191586 -0.000033680 13 1 0.000096331 -0.000044655 0.000036332 14 1 0.000040037 -0.000030576 -0.000014757 15 6 -0.000365450 -0.000386229 0.000013662 16 6 -0.000093919 -0.000583727 -0.000416020 17 6 0.000244421 0.001384770 -0.000017136 18 1 -0.000022853 0.000009487 -0.000029872 19 1 0.000105766 -0.000019046 0.000050832 20 1 -0.000200779 -0.000367554 -0.000221484 21 1 0.000179026 0.000130259 0.000384197 22 8 -0.000250723 -0.000075321 0.000337942 23 8 0.000009434 -0.000286516 -0.000300344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384770 RMS 0.000243798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595245 RMS 0.000136209 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00086 0.00018 0.00080 0.00377 0.00527 Eigenvalues --- 0.00712 0.00824 0.00893 0.01108 0.01449 Eigenvalues --- 0.01590 0.01650 0.01838 0.02004 0.02157 Eigenvalues --- 0.02437 0.02613 0.02695 0.03275 0.03358 Eigenvalues --- 0.03425 0.03797 0.03986 0.04761 0.05535 Eigenvalues --- 0.05695 0.05809 0.06363 0.07183 0.07703 Eigenvalues --- 0.08176 0.08725 0.09851 0.10436 0.10703 Eigenvalues --- 0.10979 0.13334 0.14318 0.14955 0.20827 Eigenvalues --- 0.22716 0.23344 0.23672 0.24002 0.24542 Eigenvalues --- 0.24755 0.25050 0.25302 0.25820 0.26474 Eigenvalues --- 0.27367 0.27390 0.28058 0.31530 0.31827 Eigenvalues --- 0.32990 0.34905 0.38452 0.39851 0.42035 Eigenvalues --- 0.64366 0.65181 0.71333 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 -0.80057 0.20468 0.19065 -0.17636 0.17028 A40 D61 D65 R12 D49 1 -0.16189 0.15734 0.13697 0.11104 0.10323 RFO step: Lambda0=1.822095639D-06 Lambda=-5.50607859D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.02126279 RMS(Int)= 0.00032448 Iteration 2 RMS(Cart)= 0.00030167 RMS(Int)= 0.00006008 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76659 0.00007 0.00000 -0.00013 -0.00013 2.76646 R2 2.53654 0.00004 0.00000 -0.00022 -0.00021 2.53634 R3 2.05416 0.00001 0.00000 0.00002 0.00002 2.05417 R4 2.53586 0.00032 0.00000 -0.00009 -0.00010 2.53576 R5 2.05393 0.00001 0.00000 0.00015 0.00015 2.05408 R6 2.05444 0.00025 0.00000 0.00113 0.00104 2.05548 R7 2.83819 -0.00028 0.00000 -0.00029 -0.00032 2.83787 R8 6.54201 0.00034 0.00000 0.14439 0.14436 6.68637 R9 2.05474 0.00001 0.00000 0.00011 0.00011 2.05486 R10 2.83526 -0.00010 0.00000 -0.00033 -0.00032 2.83494 R11 6.68566 -0.00006 0.00000 0.15490 0.15488 6.84054 R12 6.67644 0.00007 0.00000 0.20465 0.20467 6.88112 R13 2.09208 0.00001 0.00000 0.00011 0.00011 2.09219 R14 2.10986 -0.00003 0.00000 0.00002 0.00002 2.10988 R15 2.91148 0.00002 0.00000 -0.00010 -0.00010 2.91138 R16 2.09852 0.00003 0.00000 -0.00027 -0.00020 2.09832 R17 2.10033 0.00000 0.00000 -0.00001 -0.00001 2.10033 R18 3.56598 0.00011 0.00000 -0.02604 -0.02598 3.54000 R19 2.07264 0.00003 0.00000 0.00004 0.00004 2.07268 R20 2.07956 0.00052 0.00000 0.00128 0.00132 2.08088 R21 2.75483 -0.00026 0.00000 -0.00024 -0.00022 2.75461 R22 2.75448 0.00034 0.00000 0.00147 0.00143 2.75591 R23 2.54219 -0.00060 0.00000 -0.00163 -0.00159 2.54060 R24 2.01892 0.00001 0.00000 0.00000 0.00000 2.01892 R25 2.65674 -0.00011 0.00000 -0.00104 -0.00105 2.65569 R26 2.01706 0.00031 0.00000 0.00072 0.00071 2.01777 R27 2.65308 0.00032 0.00000 0.00117 0.00116 2.65423 A1 2.10611 -0.00002 0.00000 -0.00002 -0.00003 2.10608 A2 2.04154 0.00002 0.00000 0.00001 0.00002 2.04156 A3 2.13551 0.00000 0.00000 0.00000 0.00001 2.13552 A4 2.10561 0.00001 0.00000 0.00071 0.00069 2.10630 A5 2.04201 -0.00001 0.00000 -0.00025 -0.00024 2.04177 A6 2.13556 0.00000 0.00000 -0.00047 -0.00046 2.13510 A7 2.13381 0.00016 0.00000 0.00026 0.00014 2.13395 A8 2.13359 -0.00012 0.00000 0.00093 0.00093 2.13452 A9 1.60778 0.00010 0.00000 0.00192 0.00203 1.60981 A10 2.01547 -0.00004 0.00000 -0.00117 -0.00104 2.01443 A11 1.64153 0.00018 0.00000 -0.01174 -0.01181 1.62972 A12 2.13380 0.00002 0.00000 -0.00005 -0.00004 2.13376 A13 2.13334 -0.00002 0.00000 0.00040 0.00039 2.13373 A14 2.01566 0.00000 0.00000 -0.00040 -0.00039 2.01527 A15 1.50823 0.00019 0.00000 -0.00180 -0.00196 1.50627 A16 1.92315 0.00000 0.00000 -0.00042 -0.00042 1.92273 A17 1.88440 -0.00008 0.00000 -0.00232 -0.00231 1.88209 A18 1.98677 0.00003 0.00000 0.00183 0.00181 1.98858 A19 1.84598 0.00000 0.00000 0.00020 0.00019 1.84618 A20 1.91030 -0.00003 0.00000 -0.00048 -0.00047 1.90983 A21 1.90773 0.00008 0.00000 0.00108 0.00109 1.90881 A22 1.98633 0.00011 0.00000 0.00178 0.00175 1.98808 A23 1.91797 -0.00019 0.00000 -0.00400 -0.00395 1.91402 A24 1.88526 0.00003 0.00000 0.00086 0.00086 1.88611 A25 1.90476 0.00013 0.00000 0.00254 0.00251 1.90727 A26 1.91395 -0.00011 0.00000 -0.00070 -0.00069 1.91326 A27 1.85066 0.00002 0.00000 -0.00069 -0.00068 1.84997 A28 2.51790 0.00015 0.00000 0.00751 0.00738 2.52529 A29 2.03841 0.00002 0.00000 -0.00112 -0.00110 2.03731 A30 1.89311 0.00000 0.00000 0.00135 0.00125 1.89436 A31 1.89421 0.00000 0.00000 -0.00196 -0.00190 1.89231 A32 1.88626 0.00003 0.00000 0.00133 0.00152 1.88778 A33 1.88823 0.00008 0.00000 0.00079 0.00061 1.88885 A34 1.85545 -0.00015 0.00000 -0.00033 -0.00033 1.85512 A35 2.38531 0.00011 0.00000 0.00112 0.00109 2.38640 A36 1.93095 -0.00026 0.00000 -0.00164 -0.00158 1.92937 A37 1.96691 0.00016 0.00000 0.00052 0.00049 1.96740 A38 1.61013 0.00012 0.00000 -0.01791 -0.01784 1.59230 A39 1.57890 0.00004 0.00000 0.02795 0.02792 1.60682 A40 1.49420 -0.00007 0.00000 -0.00911 -0.00915 1.48505 A41 1.91082 0.00017 0.00000 -0.02402 -0.02383 1.88699 A42 1.32028 -0.00015 0.00000 -0.00401 -0.00414 1.31614 A43 2.38578 -0.00022 0.00000 0.00002 0.00008 2.38585 A44 1.92909 0.00040 0.00000 0.00246 0.00239 1.93148 A45 1.96825 -0.00018 0.00000 -0.00242 -0.00242 1.96583 A46 2.32508 -0.00003 0.00000 0.02115 0.02121 2.34629 A47 1.85560 -0.00020 0.00000 -0.00168 -0.00165 1.85395 A48 1.85313 0.00021 0.00000 0.00113 0.00111 1.85424 D1 -0.16506 0.00005 0.00000 0.00248 0.00248 -0.16258 D2 2.97967 0.00008 0.00000 0.00549 0.00548 2.98515 D3 2.96986 0.00001 0.00000 0.00109 0.00109 2.97095 D4 -0.16860 0.00004 0.00000 0.00410 0.00409 -0.16451 D5 -3.13881 -0.00004 0.00000 -0.00202 -0.00202 -3.14083 D6 -0.02843 -0.00003 0.00000 -0.00389 -0.00389 -0.03232 D7 0.00982 0.00001 0.00000 -0.00055 -0.00055 0.00927 D8 3.12020 0.00001 0.00000 -0.00243 -0.00243 3.11777 D9 -3.13601 0.00002 0.00000 0.00627 0.00625 -3.12976 D10 -0.02270 -0.00004 0.00000 0.00752 0.00752 -0.01517 D11 1.65526 0.00022 0.00000 -0.00509 -0.00510 1.65016 D12 0.00228 -0.00001 0.00000 0.00310 0.00308 0.00536 D13 3.11559 -0.00007 0.00000 0.00435 0.00436 3.11995 D14 -1.48964 0.00019 0.00000 -0.00826 -0.00827 -1.49790 D15 -1.30097 0.00008 0.00000 -0.01713 -0.01706 -1.31803 D16 1.86712 0.00014 0.00000 -0.01834 -0.01828 1.84884 D17 0.36379 0.00003 0.00000 -0.01486 -0.01486 0.34893 D18 2.50580 0.00013 0.00000 -0.01330 -0.01333 2.49248 D19 -1.76587 0.00007 0.00000 -0.01577 -0.01576 -1.78163 D20 -2.80430 -0.00002 0.00000 -0.01367 -0.01365 -2.81795 D21 -0.66228 0.00008 0.00000 -0.01211 -0.01212 -0.67440 D22 1.34923 0.00002 0.00000 -0.01457 -0.01455 1.33468 D23 -1.29565 -0.00018 0.00000 -0.00975 -0.00983 -1.30548 D24 0.84637 -0.00008 0.00000 -0.00820 -0.00830 0.83807 D25 2.85788 -0.00014 0.00000 -0.01066 -0.01073 2.84715 D26 -1.26307 0.00030 0.00000 0.00745 0.00758 -1.25549 D27 1.12403 0.00010 0.00000 0.00835 0.00840 1.13243 D28 3.09285 -0.00009 0.00000 0.00390 0.00386 3.09671 D29 0.87564 0.00021 0.00000 0.00754 0.00770 0.88334 D30 -3.02045 0.00001 0.00000 0.00845 0.00852 -3.01193 D31 -1.05162 -0.00018 0.00000 0.00400 0.00398 -1.04764 D32 2.52304 -0.00001 0.00000 -0.00354 -0.00355 2.51949 D33 -1.75192 -0.00006 0.00000 -0.00483 -0.00483 -1.75675 D34 0.36949 0.00001 0.00000 -0.00393 -0.00393 0.36555 D35 -0.64779 -0.00001 0.00000 -0.00530 -0.00531 -0.65310 D36 1.36043 -0.00005 0.00000 -0.00658 -0.00658 1.35385 D37 -2.80135 0.00001 0.00000 -0.00568 -0.00568 -2.80703 D38 2.11301 -0.00005 0.00000 0.01650 0.01638 2.12940 D39 -0.51004 -0.00006 0.00000 0.01244 0.01245 -0.49759 D40 -2.65928 0.00001 0.00000 0.01448 0.01446 -2.64482 D41 1.60369 -0.00002 0.00000 0.01426 0.01424 1.61793 D42 -2.67057 -0.00005 0.00000 0.01204 0.01206 -2.65851 D43 1.46338 0.00002 0.00000 0.01408 0.01407 1.47744 D44 -0.55684 -0.00002 0.00000 0.01386 0.01386 -0.54299 D45 1.59837 -0.00008 0.00000 0.01147 0.01148 1.60985 D46 -0.55087 -0.00001 0.00000 0.01351 0.01349 -0.53738 D47 -2.57109 -0.00005 0.00000 0.01329 0.01328 -2.55781 D48 -1.49995 0.00006 0.00000 -0.01804 -0.01806 -1.51801 D49 0.68949 0.00015 0.00000 -0.01677 -0.01681 0.67268 D50 2.74989 0.00010 0.00000 -0.01667 -0.01672 2.73317 D51 0.68795 0.00019 0.00000 0.00392 0.00397 0.69192 D52 3.03438 0.00002 0.00000 0.02359 0.02375 3.05813 D53 0.89543 -0.00002 0.00000 0.02152 0.02164 0.91707 D54 -1.10679 0.00010 0.00000 0.02082 0.02094 -1.08586 D55 2.06520 -0.00001 0.00000 -0.00037 -0.00032 2.06488 D56 -1.99253 0.00004 0.00000 0.00004 0.00017 -1.99236 D57 0.03119 0.00007 0.00000 0.00142 0.00145 0.03264 D58 -2.06126 0.00001 0.00000 -0.00304 -0.00303 -2.06429 D59 1.99440 -0.00007 0.00000 -0.00086 -0.00079 1.99361 D60 -0.02799 -0.00007 0.00000 -0.00261 -0.00268 -0.03067 D61 1.63693 0.00002 0.00000 0.01445 0.01448 1.65140 D62 1.71871 -0.00001 0.00000 0.00962 0.00973 1.72843 D63 0.01252 -0.00015 0.00000 -0.00732 -0.00733 0.00519 D64 3.14063 0.00000 0.00000 -0.00191 -0.00197 3.13866 D65 -1.49810 0.00004 0.00000 0.01436 0.01437 -1.48374 D66 -1.41632 0.00001 0.00000 0.00953 0.00962 -1.40670 D67 -3.12251 -0.00013 0.00000 -0.00741 -0.00744 -3.12995 D68 0.00560 0.00002 0.00000 -0.00200 -0.00208 0.00352 D69 0.01456 0.00003 0.00000 0.00287 0.00296 0.01752 D70 -3.12215 0.00004 0.00000 0.00280 0.00288 -3.11927 D71 1.56083 0.00001 0.00000 -0.02248 -0.02244 1.53839 D72 1.82269 0.00001 0.00000 -0.02734 -0.02719 1.79551 D73 -0.02334 -0.00006 0.00000 0.00027 0.00030 -0.02304 D74 3.10823 0.00005 0.00000 0.00430 0.00429 3.11251 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.137869 0.001800 NO RMS Displacement 0.021443 0.001200 NO Predicted change in Energy=-2.896865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317498 0.021669 0.095921 2 6 0 -1.019410 -1.008688 0.863268 3 6 0 -1.855696 -0.671713 1.857089 4 6 0 -0.632569 1.318092 0.242365 5 1 0 0.464037 -0.314229 -0.580829 6 1 0 -0.825010 -2.043354 0.592748 7 1 0 -2.381982 -1.415940 2.450613 8 1 0 -0.128648 2.104296 -0.314727 9 6 0 -1.731681 1.776786 1.154563 10 1 0 -1.458535 2.740130 1.626918 11 1 0 -2.630133 1.990308 0.527054 12 6 0 -2.102897 0.757000 2.248084 13 1 0 -3.169867 0.889194 2.525667 14 1 0 -1.518281 0.968301 3.169435 15 6 0 -5.447153 0.958750 0.970334 16 6 0 -4.283729 0.337659 -0.902841 17 6 0 -4.669996 -0.791695 -0.284103 18 1 0 -6.492179 1.286346 0.910280 19 1 0 -3.724973 0.593885 -1.776652 20 1 0 -4.554808 -1.841678 -0.440212 21 1 0 -4.885874 1.255914 1.869890 22 8 0 -5.410820 -0.495136 0.871761 23 8 0 -4.737334 1.465878 -0.198343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463946 0.000000 3 C 2.438963 1.341867 0.000000 4 C 1.342173 2.439072 2.839489 0.000000 5 H 1.087022 2.183645 3.384139 2.131821 0.000000 6 H 2.183741 1.086971 2.131261 3.385132 2.455362 7 H 3.445777 2.131225 1.087714 3.925778 4.301538 8 H 2.131111 3.445548 3.925010 1.087384 2.504266 9 C 2.490195 2.889818 2.550307 1.500185 3.493581 10 H 3.322040 3.850926 3.442585 2.149745 4.230785 11 H 3.067523 3.420738 3.074915 2.126778 4.013999 12 C 2.891395 2.491850 1.501734 2.549432 3.967296 13 H 3.846072 3.315115 2.147201 3.440248 4.929889 14 H 3.432852 3.078273 2.127380 3.078080 4.431585 15 C 5.287350 4.846357 4.042685 4.882549 6.242495 16 C 4.102238 3.948109 3.812006 3.950153 4.803117 17 C 4.444122 3.832796 3.538274 4.585759 5.164719 18 H 6.355256 5.934694 5.121271 5.897640 7.292064 19 H 3.929993 4.105787 4.277851 3.763491 4.449997 20 H 4.659860 3.859011 3.732508 5.082717 5.248017 21 H 5.053749 4.592522 3.591363 4.554482 6.090396 22 O 5.177928 4.421345 3.693367 5.149332 6.054477 23 O 4.659107 4.590583 4.134964 4.131000 5.510838 6 7 8 9 10 6 H 0.000000 7 H 2.503891 0.000000 8 H 4.302492 5.011654 0.000000 9 C 3.966252 3.506584 2.199044 0.000000 10 H 4.934834 4.336375 2.437801 1.107141 0.000000 11 H 4.419640 3.919717 2.641783 1.116502 1.773296 12 C 3.495013 2.200130 3.504407 1.540634 2.175743 13 H 4.223076 2.437219 4.335127 2.176263 2.676261 14 H 4.023681 2.635771 3.919305 2.181489 2.349959 15 C 5.524437 4.150379 5.590183 3.808917 4.417407 16 C 4.457437 4.235257 4.553194 3.580075 4.489239 17 C 4.137564 3.619857 5.386237 4.159392 5.141913 18 H 6.580618 5.154483 6.531785 4.791925 5.288160 19 H 4.580270 4.869578 4.165587 3.736909 4.618159 20 H 3.875444 3.641331 5.931050 4.858666 5.903635 21 H 5.385803 3.707495 5.303160 3.275963 3.742804 22 O 4.848142 3.537586 6.005509 4.333320 5.163116 23 O 5.314773 4.568317 4.654150 3.310735 3.963057 11 12 13 14 15 11 H 0.000000 12 C 2.181965 0.000000 13 H 2.344828 1.110384 0.000000 14 H 3.043500 1.111445 1.774382 0.000000 15 C 3.032525 3.585721 2.758610 4.502462 0.000000 16 C 2.740479 3.854893 3.646854 4.962745 2.290872 17 C 3.543805 3.924338 3.601469 4.995779 2.289463 18 H 3.944341 4.619061 3.715503 5.472165 1.096816 19 H 2.907874 4.342377 4.348022 5.428945 3.262662 20 H 4.395918 4.471234 4.262881 5.490539 3.260110 21 H 2.725969 2.852526 1.873288 3.621080 1.101154 22 O 3.745460 3.795321 3.110248 4.751085 1.457676 23 O 2.289437 3.664392 3.195269 4.685276 1.458365 16 17 18 19 20 16 C 0.000000 17 C 1.344425 0.000000 18 H 3.010759 3.010839 0.000000 19 H 1.068366 2.245129 3.918742 0.000000 20 H 2.244331 1.067757 3.919409 2.899426 0.000000 21 H 2.982249 2.979763 1.871362 3.883715 3.878305 22 O 2.261215 1.404560 2.084346 3.322971 2.065722 23 O 1.405330 2.260204 2.083449 2.067923 3.321407 21 22 23 21 H 0.000000 22 O 2.082788 0.000000 23 O 2.084163 2.333298 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.564241 0.372969 -0.913843 2 6 0 -1.967191 1.391161 -0.047844 3 6 0 -1.277967 1.039151 1.048361 4 6 0 -2.281577 -0.927185 -0.737412 5 1 0 -3.242852 0.720867 -1.688484 6 1 0 -2.115139 2.429578 -0.332988 7 1 0 -0.833008 1.774111 1.715419 8 1 0 -2.709695 -1.704602 -1.365698 9 6 0 -1.321674 -1.402435 0.312959 10 1 0 -1.664067 -2.367276 0.734397 11 1 0 -0.347005 -1.618336 -0.187023 12 6 0 -1.097106 -0.394706 1.456465 13 1 0 -0.079425 -0.538050 1.876857 14 1 0 -1.804378 -0.608607 2.286719 15 6 0 2.389576 -0.613955 0.648768 16 6 0 1.499303 0.032031 -1.360761 17 6 0 1.804862 1.153054 -0.684434 18 1 0 3.430564 -0.949759 0.729930 19 1 0 1.064219 -0.212411 -2.305407 20 1 0 1.719744 2.205197 -0.845227 21 1 0 1.707802 -0.913730 1.459854 22 8 0 2.377536 0.840937 0.559518 23 8 0 1.843631 -1.105624 -0.611007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8088965 0.7260809 0.6979093 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.5678298591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005923 0.002802 0.002020 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585419361216E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9984 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 0.000034144 -0.000076456 -0.000018716 2 6 0.000368054 -0.000009175 -0.000013096 3 6 -0.000212765 0.000149860 0.000115820 4 6 -0.000015615 0.000104268 0.000004172 5 1 0.000002463 -0.000001469 -0.000008444 6 1 0.000006213 -0.000009545 -0.000005022 7 1 -0.000178072 0.000070139 -0.000099635 8 1 0.000011236 0.000010410 0.000008496 9 6 -0.000126063 0.000046389 0.000002419 10 1 -0.000041951 0.000021663 0.000008899 11 1 -0.000105162 -0.000083916 -0.000004264 12 6 0.000391548 -0.000354726 0.000102730 13 1 -0.000115257 0.000323717 -0.000047065 14 1 0.000072582 -0.000073067 -0.000018018 15 6 -0.000260285 -0.000132488 -0.000145424 16 6 -0.000037214 0.000073444 -0.000353284 17 6 -0.000159481 -0.000312549 0.000463999 18 1 -0.000042067 -0.000086688 0.000005752 19 1 0.000096513 -0.000016288 0.000033177 20 1 -0.000065601 -0.000253811 -0.000188060 21 1 0.000208129 -0.000068705 0.000090238 22 8 0.000129895 0.000387565 -0.000145346 23 8 0.000038755 0.000291427 0.000210672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463999 RMS 0.000162302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318948 RMS 0.000075880 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00091 0.00012 0.00081 0.00377 0.00525 Eigenvalues --- 0.00713 0.00824 0.00893 0.01111 0.01447 Eigenvalues --- 0.01585 0.01650 0.01836 0.02001 0.02156 Eigenvalues --- 0.02437 0.02610 0.02694 0.03274 0.03356 Eigenvalues --- 0.03423 0.03796 0.03986 0.04760 0.05523 Eigenvalues --- 0.05676 0.05809 0.06357 0.07175 0.07703 Eigenvalues --- 0.08174 0.08722 0.09837 0.10435 0.10703 Eigenvalues --- 0.10977 0.13279 0.14314 0.14949 0.20822 Eigenvalues --- 0.22693 0.23324 0.23659 0.23995 0.24508 Eigenvalues --- 0.24750 0.25038 0.25297 0.25800 0.26474 Eigenvalues --- 0.27362 0.27385 0.28058 0.31516 0.31817 Eigenvalues --- 0.32954 0.34896 0.38446 0.39813 0.42033 Eigenvalues --- 0.64359 0.65169 0.71331 Eigenvectors required to have negative eigenvalues: R18 A46 D62 R12 A42 1 -0.79873 0.21200 0.18820 0.17797 -0.17320 D66 A40 D61 D65 D26 1 0.16916 -0.16170 0.15921 0.14018 -0.09121 RFO step: Lambda0=1.701270297D-06 Lambda=-3.26988920D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.03089715 RMS(Int)= 0.00051040 Iteration 2 RMS(Cart)= 0.00061967 RMS(Int)= 0.00013212 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00013212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76646 0.00003 0.00000 0.00011 0.00011 2.76657 R2 2.53634 0.00013 0.00000 0.00024 0.00025 2.53659 R3 2.05417 0.00001 0.00000 -0.00005 -0.00005 2.05412 R4 2.53576 0.00025 0.00000 0.00033 0.00032 2.53608 R5 2.05408 0.00001 0.00000 -0.00001 -0.00001 2.05407 R6 2.05548 0.00002 0.00000 -0.00151 -0.00157 2.05391 R7 2.83787 -0.00019 0.00000 -0.00114 -0.00112 2.83675 R8 6.68637 0.00012 0.00000 0.15315 0.15295 6.83932 R9 2.05486 0.00001 0.00000 0.00000 0.00000 2.05486 R10 2.83494 0.00003 0.00000 -0.00008 -0.00007 2.83487 R11 6.84054 -0.00006 0.00000 0.15444 0.15426 6.99480 R12 6.88112 0.00008 0.00000 0.18883 0.18903 7.07015 R13 2.09219 0.00001 0.00000 -0.00024 -0.00024 2.09195 R14 2.10988 0.00007 0.00000 0.00094 0.00094 2.11082 R15 2.91138 -0.00009 0.00000 0.00060 0.00060 2.91198 R16 2.09832 0.00009 0.00000 0.00096 0.00115 2.09947 R17 2.10033 0.00001 0.00000 -0.00067 -0.00067 2.09966 R18 3.54000 -0.00006 0.00000 0.04305 0.04324 3.58324 R19 2.07268 0.00001 0.00000 0.00012 0.00012 2.07280 R20 2.08088 0.00014 0.00000 0.00087 0.00099 2.08187 R21 2.75461 -0.00015 0.00000 -0.00071 -0.00072 2.75389 R22 2.75591 0.00002 0.00000 0.00047 0.00048 2.75639 R23 2.54060 0.00032 0.00000 0.00094 0.00095 2.54154 R24 2.01892 0.00002 0.00000 0.00009 0.00009 2.01901 R25 2.65569 0.00027 0.00000 0.00190 0.00191 2.65760 R26 2.01777 0.00025 0.00000 0.00169 0.00172 2.01949 R27 2.65423 -0.00011 0.00000 -0.00204 -0.00214 2.65209 A1 2.10608 -0.00003 0.00000 0.00007 0.00006 2.10614 A2 2.04156 0.00001 0.00000 -0.00001 -0.00001 2.04155 A3 2.13552 0.00001 0.00000 -0.00005 -0.00005 2.13547 A4 2.10630 -0.00005 0.00000 -0.00006 -0.00009 2.10622 A5 2.04177 0.00002 0.00000 0.00015 0.00016 2.04193 A6 2.13510 0.00003 0.00000 -0.00008 -0.00007 2.13503 A7 2.13395 0.00007 0.00000 -0.00035 -0.00065 2.13330 A8 2.13452 -0.00003 0.00000 0.00027 0.00032 2.13484 A9 1.60981 0.00008 0.00000 0.01159 0.01182 1.62163 A10 2.01443 -0.00004 0.00000 0.00009 0.00034 2.01477 A11 1.62972 0.00002 0.00000 -0.01695 -0.01723 1.61249 A12 2.13376 0.00000 0.00000 -0.00006 -0.00007 2.13369 A13 2.13373 0.00000 0.00000 0.00002 0.00002 2.13375 A14 2.01527 0.00000 0.00000 0.00006 0.00006 2.01533 A15 1.50627 0.00010 0.00000 0.00809 0.00772 1.51399 A16 1.92273 -0.00002 0.00000 0.00053 0.00054 1.92327 A17 1.88209 0.00009 0.00000 -0.00001 -0.00003 1.88206 A18 1.98858 -0.00002 0.00000 0.00023 0.00025 1.98882 A19 1.84618 0.00002 0.00000 0.00062 0.00062 1.84680 A20 1.90983 0.00002 0.00000 0.00044 0.00041 1.91024 A21 1.90881 -0.00009 0.00000 -0.00181 -0.00180 1.90702 A22 1.98808 0.00009 0.00000 0.00035 0.00029 1.98837 A23 1.91402 0.00002 0.00000 -0.00113 -0.00117 1.91285 A24 1.88611 -0.00004 0.00000 0.00094 0.00101 1.88712 A25 1.90727 -0.00016 0.00000 -0.00529 -0.00529 1.90198 A26 1.91326 0.00005 0.00000 0.00163 0.00159 1.91485 A27 1.84997 0.00004 0.00000 0.00388 0.00393 1.85391 A28 2.52529 0.00008 0.00000 -0.00559 -0.00588 2.51940 A29 2.03731 0.00007 0.00000 0.00118 0.00138 2.03869 A30 1.89436 -0.00004 0.00000 -0.00169 -0.00173 1.89263 A31 1.89231 0.00005 0.00000 0.00171 0.00175 1.89406 A32 1.88778 -0.00005 0.00000 -0.00008 -0.00020 1.88758 A33 1.88885 -0.00009 0.00000 -0.00141 -0.00155 1.88730 A34 1.85512 0.00007 0.00000 0.00021 0.00027 1.85539 A35 2.38640 -0.00001 0.00000 0.00053 0.00055 2.38695 A36 1.92937 -0.00002 0.00000 -0.00070 -0.00074 1.92863 A37 1.96740 0.00003 0.00000 0.00014 0.00016 1.96756 A38 1.59230 -0.00004 0.00000 -0.03546 -0.03543 1.55687 A39 1.60682 0.00004 0.00000 0.02574 0.02563 1.63245 A40 1.48505 0.00002 0.00000 0.01308 0.01292 1.49798 A41 1.88699 -0.00004 0.00000 -0.03948 -0.03957 1.84742 A42 1.31614 0.00004 0.00000 0.02508 0.02485 1.34099 A43 2.38585 0.00000 0.00000 -0.00386 -0.00371 2.38214 A44 1.93148 -0.00012 0.00000 0.00040 0.00049 1.93197 A45 1.96583 0.00013 0.00000 0.00345 0.00322 1.96905 A46 2.34629 0.00002 0.00000 0.00060 0.00009 2.34638 A47 1.85395 0.00017 0.00000 0.00087 0.00078 1.85473 A48 1.85424 -0.00009 0.00000 -0.00049 -0.00055 1.85369 D1 -0.16258 0.00001 0.00000 0.00066 0.00061 -0.16197 D2 2.98515 -0.00004 0.00000 -0.00051 -0.00058 2.98457 D3 2.97095 0.00004 0.00000 0.00100 0.00098 2.97194 D4 -0.16451 -0.00001 0.00000 -0.00017 -0.00020 -0.16470 D5 -3.14083 0.00003 0.00000 -0.00024 -0.00021 -3.14104 D6 -0.03232 0.00006 0.00000 0.00050 0.00050 -0.03182 D7 0.00927 0.00000 0.00000 -0.00060 -0.00061 0.00866 D8 3.11777 0.00002 0.00000 0.00014 0.00010 3.11788 D9 -3.12976 -0.00008 0.00000 -0.00070 -0.00076 -3.13052 D10 -0.01517 -0.00010 0.00000 -0.00042 -0.00035 -0.01553 D11 1.65016 -0.00003 0.00000 -0.01311 -0.01323 1.63693 D12 0.00536 -0.00003 0.00000 0.00054 0.00049 0.00585 D13 3.11995 -0.00005 0.00000 0.00082 0.00089 3.12085 D14 -1.49790 0.00003 0.00000 -0.01187 -0.01198 -1.50988 D15 -1.31803 0.00000 0.00000 -0.02894 -0.02906 -1.34708 D16 1.84884 0.00001 0.00000 -0.02921 -0.02944 1.81940 D17 0.34893 0.00016 0.00000 -0.00091 -0.00094 0.34799 D18 2.49248 0.00003 0.00000 -0.00843 -0.00851 2.48396 D19 -1.78163 0.00006 0.00000 -0.00391 -0.00391 -1.78554 D20 -2.81795 0.00014 0.00000 -0.00066 -0.00058 -2.81852 D21 -0.67440 0.00001 0.00000 -0.00817 -0.00815 -0.68254 D22 1.33468 0.00005 0.00000 -0.00365 -0.00355 1.33113 D23 -1.30548 0.00004 0.00000 -0.00388 -0.00401 -1.30949 D24 0.83807 -0.00008 0.00000 -0.01139 -0.01158 0.82649 D25 2.84715 -0.00005 0.00000 -0.00687 -0.00698 2.84017 D26 -1.25549 0.00003 0.00000 0.03596 0.03609 -1.21940 D27 1.13243 0.00003 0.00000 0.03121 0.03117 1.16360 D28 3.09671 0.00015 0.00000 0.03271 0.03297 3.12969 D29 0.88334 0.00001 0.00000 0.03590 0.03599 0.91933 D30 -3.01193 0.00001 0.00000 0.03115 0.03107 -2.98086 D31 -1.04764 0.00013 0.00000 0.03265 0.03287 -1.01478 D32 2.51949 -0.00003 0.00000 -0.00069 -0.00066 2.51883 D33 -1.75675 0.00003 0.00000 0.00032 0.00035 -1.75640 D34 0.36555 -0.00002 0.00000 -0.00184 -0.00180 0.36376 D35 -0.65310 -0.00001 0.00000 0.00000 0.00001 -0.65309 D36 1.35385 0.00006 0.00000 0.00101 0.00101 1.35486 D37 -2.80703 0.00000 0.00000 -0.00115 -0.00113 -2.80816 D38 2.12940 -0.00003 0.00000 0.03891 0.03879 2.16819 D39 -0.49759 -0.00010 0.00000 0.00188 0.00186 -0.49573 D40 -2.64482 -0.00007 0.00000 0.00711 0.00716 -2.63766 D41 1.61793 -0.00005 0.00000 0.00452 0.00454 1.62247 D42 -2.65851 -0.00007 0.00000 0.00069 0.00066 -2.65785 D43 1.47744 -0.00004 0.00000 0.00591 0.00596 1.48340 D44 -0.54299 -0.00003 0.00000 0.00333 0.00334 -0.53965 D45 1.60985 -0.00005 0.00000 0.00071 0.00069 1.61054 D46 -0.53738 -0.00002 0.00000 0.00593 0.00598 -0.53140 D47 -2.55781 -0.00001 0.00000 0.00335 0.00336 -2.55445 D48 -1.51801 0.00002 0.00000 -0.05538 -0.05517 -1.57318 D49 0.67268 0.00004 0.00000 -0.05935 -0.05922 0.61346 D50 2.73317 0.00004 0.00000 -0.05801 -0.05790 2.67527 D51 0.69192 -0.00006 0.00000 0.04663 0.04693 0.73885 D52 3.05813 -0.00006 0.00000 0.02450 0.02457 3.08270 D53 0.91707 -0.00002 0.00000 0.02595 0.02605 0.94312 D54 -1.08586 -0.00002 0.00000 0.02647 0.02663 -1.05923 D55 2.06488 0.00003 0.00000 -0.00598 -0.00586 2.05901 D56 -1.99236 0.00005 0.00000 -0.00568 -0.00544 -1.99780 D57 0.03264 -0.00004 0.00000 -0.00724 -0.00719 0.02545 D58 -2.06429 0.00004 0.00000 0.00903 0.00893 -2.05535 D59 1.99361 -0.00001 0.00000 0.00736 0.00708 2.00069 D60 -0.03067 0.00006 0.00000 0.00802 0.00793 -0.02274 D61 1.65140 -0.00004 0.00000 -0.00489 -0.00488 1.64653 D62 1.72843 -0.00003 0.00000 -0.01903 -0.01865 1.70979 D63 0.00519 -0.00005 0.00000 -0.00432 -0.00435 0.00084 D64 3.13866 -0.00003 0.00000 -0.00427 -0.00448 3.13418 D65 -1.48374 0.00000 0.00000 0.00072 0.00087 -1.48287 D66 -1.40670 0.00002 0.00000 -0.01343 -0.01290 -1.41960 D67 -3.12995 -0.00001 0.00000 0.00128 0.00139 -3.12855 D68 0.00352 0.00001 0.00000 0.00133 0.00127 0.00479 D69 0.01752 -0.00005 0.00000 -0.00594 -0.00584 0.01168 D70 -3.11927 -0.00001 0.00000 -0.00178 -0.00158 -3.12085 D71 1.53839 0.00000 0.00000 -0.02929 -0.02929 1.50910 D72 1.79551 0.00001 0.00000 -0.03086 -0.03084 1.76466 D73 -0.02304 0.00002 0.00000 0.00384 0.00385 -0.01919 D74 3.11251 0.00004 0.00000 0.00385 0.00372 3.11624 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.180949 0.001800 NO RMS Displacement 0.031118 0.001200 NO Predicted change in Energy=-1.759213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303013 0.037359 0.096447 2 6 0 -0.983477 -1.004466 0.867730 3 6 0 -1.820639 -0.681138 1.865565 4 6 0 -0.639000 1.328496 0.244279 5 1 0 0.480181 -0.285596 -0.584626 6 1 0 -0.773706 -2.035841 0.596139 7 1 0 -2.331089 -1.433785 2.460774 8 1 0 -0.151099 2.122824 -0.315548 9 6 0 -1.740342 1.769085 1.162633 10 1 0 -1.480927 2.736644 1.633814 11 1 0 -2.646352 1.966939 0.539992 12 6 0 -2.090112 0.742669 2.257471 13 1 0 -3.160614 0.857502 2.531591 14 1 0 -1.508552 0.963759 3.178031 15 6 0 -5.448527 0.983634 0.955576 16 6 0 -4.290888 0.314769 -0.905347 17 6 0 -4.727146 -0.797549 -0.287889 18 1 0 -6.480671 1.347303 0.880982 19 1 0 -3.712689 0.547401 -1.773147 20 1 0 -4.650562 -1.851837 -0.444924 21 1 0 -4.887766 1.262452 1.861943 22 8 0 -5.464160 -0.470493 0.860786 23 8 0 -4.703889 1.461645 -0.203989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464004 0.000000 3 C 2.439099 1.342034 0.000000 4 C 1.342303 2.439276 2.839624 0.000000 5 H 1.086993 2.183668 3.384325 2.131887 0.000000 6 H 2.183895 1.086968 2.131369 3.385368 2.455564 7 H 3.444909 2.130296 1.086881 3.925075 4.300702 8 H 2.131193 3.445713 3.925152 1.087387 2.504276 9 C 2.490290 2.890051 2.550323 1.500149 3.493616 10 H 3.322216 3.851006 3.442433 2.150007 4.230999 11 H 3.067776 3.420792 3.074290 2.127092 4.014211 12 C 2.891575 2.491686 1.501143 2.549874 3.967524 13 H 3.842973 3.312897 2.146284 3.436884 4.926750 14 H 3.436233 3.080114 2.127357 3.081567 4.435485 15 C 5.301872 4.888448 4.094034 4.874056 6.255617 16 C 4.121127 3.977832 3.843425 3.960501 4.819377 17 C 4.518598 3.923432 3.619212 4.638557 5.240840 18 H 6.363561 5.979142 5.176860 5.876297 7.298481 19 H 3.921914 4.102574 4.281283 3.758681 4.436961 20 H 4.771092 3.986051 3.836321 5.165477 5.366298 21 H 5.063377 4.622861 3.631091 4.546780 6.098935 22 O 5.242095 4.512393 3.785393 5.186388 6.120343 23 O 4.635360 4.590397 4.145806 4.091699 5.483823 6 7 8 9 10 6 H 0.000000 7 H 2.502954 0.000000 8 H 4.302709 5.010966 0.000000 9 C 3.966454 3.506069 2.199056 0.000000 10 H 4.934931 4.335794 2.438284 1.107013 0.000000 11 H 4.419526 3.918382 2.642449 1.116998 1.774010 12 C 3.494720 2.199171 3.505000 1.540953 2.176233 13 H 4.220751 2.437852 4.331792 2.173062 2.675542 14 H 4.025390 2.634244 3.923162 2.182682 2.351274 15 C 5.576771 4.222316 5.565631 3.796108 4.390319 16 C 4.488919 4.269546 4.555741 3.591220 4.495409 17 C 4.236102 3.701490 5.428586 4.196739 5.169274 18 H 6.640501 5.239201 6.488189 4.767383 5.243516 19 H 4.574306 4.874423 4.158302 3.741854 4.623952 20 H 4.018418 3.741363 6.004984 4.915760 5.951630 21 H 5.422775 3.763626 5.283722 3.263738 3.719118 22 O 4.951840 3.647468 6.028074 4.355874 5.171987 23 O 5.321556 4.595068 4.601902 3.277924 3.923089 11 12 13 14 15 11 H 0.000000 12 C 2.181278 0.000000 13 H 2.337046 1.110992 0.000000 14 H 3.043059 1.111091 1.777212 0.000000 15 C 2.998630 3.609979 2.781057 4.523616 0.000000 16 C 2.742839 3.876845 3.658500 4.983628 2.291406 17 C 3.557735 3.975560 3.625283 5.047192 2.288931 18 H 3.899003 4.640831 3.739945 5.490492 1.096878 19 H 2.915952 4.349341 4.351059 5.435599 3.263336 20 H 4.423796 4.537654 4.291864 5.561079 3.261601 21 H 2.695884 2.872888 1.896171 3.638734 1.101678 22 O 3.739522 3.847947 3.140300 4.803492 1.457297 23 O 2.245504 3.661631 3.198450 4.679329 1.458619 16 17 18 19 20 16 C 0.000000 17 C 1.344926 0.000000 18 H 3.008696 3.006909 0.000000 19 H 1.068414 2.245885 3.917393 0.000000 20 H 2.244000 1.068667 3.916864 2.898297 0.000000 21 H 2.985341 2.981808 1.872654 3.886642 3.882872 22 O 2.261069 1.403428 2.082808 3.322855 2.067590 23 O 1.406342 2.260871 2.084991 2.068956 3.322658 21 22 23 21 H 0.000000 22 O 2.082701 0.000000 23 O 2.083642 2.333435 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.575746 0.361914 -0.924109 2 6 0 -2.004166 1.388493 -0.050759 3 6 0 -1.319021 1.045999 1.051207 4 6 0 -2.273042 -0.933774 -0.747074 5 1 0 -3.252333 0.699784 -1.704895 6 1 0 -2.166205 2.424824 -0.335824 7 1 0 -0.892805 1.787014 1.722435 8 1 0 -2.682236 -1.717083 -1.380632 9 6 0 -1.315942 -1.394867 0.312077 10 1 0 -1.646174 -2.365685 0.729136 11 1 0 -0.332277 -1.593161 -0.178603 12 6 0 -1.117644 -0.384677 1.458693 13 1 0 -0.097575 -0.512093 1.880035 14 1 0 -1.825233 -0.611664 2.284719 15 6 0 2.389546 -0.639330 0.642169 16 6 0 1.511790 0.061755 -1.354970 17 6 0 1.863905 1.162782 -0.667525 18 1 0 3.419305 -1.011060 0.709661 19 1 0 1.060721 -0.155457 -2.298826 20 1 0 1.817644 2.219497 -0.820048 21 1 0 1.704156 -0.924050 1.456336 22 8 0 2.428527 0.815634 0.569528 23 8 0 1.813339 -1.096963 -0.617246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8096015 0.7161847 0.6893876 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.9348634439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002330 0.001597 0.000707 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585495904171E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9984 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 -0.000019753 0.000010473 0.000007813 2 6 0.000245781 0.000145805 0.000003076 3 6 0.000180403 -0.000028114 -0.000306411 4 6 0.000011180 0.000004652 0.000108845 5 1 0.000006037 0.000000144 -0.000003513 6 1 0.000029919 -0.000002686 0.000002624 7 1 -0.000351410 -0.000209423 0.000176913 8 1 -0.000005183 0.000007452 -0.000006567 9 6 0.000106615 -0.000116295 0.000018532 10 1 -0.000025669 0.000004703 -0.000008997 11 1 0.000130872 0.000038549 -0.000060402 12 6 -0.000336816 0.000126048 -0.000268149 13 1 0.000240032 0.000174661 0.000350300 14 1 -0.000003043 -0.000007602 0.000006422 15 6 0.000190621 0.000126939 0.000131172 16 6 -0.000160030 0.000151919 0.000361340 17 6 0.000510756 -0.000193799 -0.000491997 18 1 0.000054222 0.000096258 -0.000006014 19 1 -0.000018092 -0.000003899 0.000065138 20 1 -0.000273531 0.000149636 0.000069435 21 1 -0.000127572 -0.000104608 -0.000145546 22 8 -0.000128542 -0.000030799 0.000183427 23 8 -0.000256798 -0.000340015 -0.000187443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510756 RMS 0.000174708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411699 RMS 0.000089857 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00091 0.00005 0.00085 0.00375 0.00525 Eigenvalues --- 0.00712 0.00822 0.00893 0.01113 0.01443 Eigenvalues --- 0.01579 0.01650 0.01833 0.01995 0.02156 Eigenvalues --- 0.02436 0.02603 0.02690 0.03272 0.03355 Eigenvalues --- 0.03420 0.03800 0.03982 0.04757 0.05518 Eigenvalues --- 0.05649 0.05807 0.06353 0.07174 0.07703 Eigenvalues --- 0.08177 0.08719 0.09821 0.10435 0.10703 Eigenvalues --- 0.10977 0.13210 0.14312 0.14946 0.20811 Eigenvalues --- 0.22667 0.23311 0.23643 0.23986 0.24477 Eigenvalues --- 0.24746 0.25028 0.25292 0.25780 0.26473 Eigenvalues --- 0.27357 0.27381 0.28057 0.31510 0.31813 Eigenvalues --- 0.32896 0.34880 0.38440 0.39793 0.42030 Eigenvalues --- 0.64354 0.65161 0.71329 Eigenvectors required to have negative eigenvalues: R18 R12 A46 D62 A42 1 -0.77779 0.27844 0.21483 0.18031 -0.16356 D66 D61 A40 D65 R8 1 0.16104 0.15832 -0.15669 0.13904 0.13629 RFO step: Lambda0=4.755192696D-06 Lambda=-4.17151918D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.02540552 RMS(Int)= 0.00019905 Iteration 2 RMS(Cart)= 0.00027113 RMS(Int)= 0.00006750 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76657 -0.00005 0.00000 -0.00010 -0.00011 2.76645 R2 2.53659 -0.00007 0.00000 -0.00014 -0.00015 2.53644 R3 2.05412 0.00001 0.00000 0.00000 0.00000 2.05412 R4 2.53608 0.00013 0.00000 -0.00017 -0.00017 2.53590 R5 2.05407 0.00001 0.00000 0.00010 0.00010 2.05418 R6 2.05391 0.00041 0.00000 0.00115 0.00113 2.05503 R7 2.83675 0.00022 0.00000 0.00112 0.00122 2.83797 R8 6.83932 0.00018 0.00000 0.13983 0.13974 6.97906 R9 2.05486 0.00001 0.00000 -0.00002 -0.00002 2.05484 R10 2.83487 -0.00009 0.00000 -0.00001 -0.00001 2.83486 R11 6.99480 -0.00007 0.00000 0.13923 0.13913 7.13393 R12 7.07015 -0.00003 0.00000 0.16741 0.16760 7.23775 R13 2.09195 -0.00001 0.00000 0.00005 0.00005 2.09201 R14 2.11082 -0.00007 0.00000 -0.00033 -0.00033 2.11049 R15 2.91198 0.00003 0.00000 -0.00024 -0.00024 2.91174 R16 2.09947 -0.00006 0.00000 -0.00296 -0.00289 2.09658 R17 2.09966 0.00000 0.00000 0.00064 0.00064 2.10029 R18 3.58324 0.00009 0.00000 0.14018 0.14023 3.72348 R19 2.07280 -0.00002 0.00000 0.00045 0.00045 2.07324 R20 2.08187 -0.00010 0.00000 -0.00322 -0.00324 2.07863 R21 2.75389 0.00008 0.00000 0.00064 0.00058 2.75448 R22 2.75639 -0.00017 0.00000 -0.00001 0.00002 2.75641 R23 2.54154 -0.00022 0.00000 -0.00094 -0.00097 2.54057 R24 2.01901 -0.00006 0.00000 0.00015 0.00015 2.01916 R25 2.65760 -0.00026 0.00000 -0.00253 -0.00254 2.65507 R26 2.01949 -0.00016 0.00000 -0.00176 -0.00180 2.01769 R27 2.65209 0.00027 0.00000 0.00253 0.00244 2.65454 A1 2.10614 0.00001 0.00000 -0.00014 -0.00014 2.10600 A2 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 A3 2.13547 -0.00001 0.00000 0.00013 0.00013 2.13560 A4 2.10622 0.00004 0.00000 0.00051 0.00051 2.10673 A5 2.04193 -0.00004 0.00000 -0.00027 -0.00027 2.04166 A6 2.13503 0.00000 0.00000 -0.00024 -0.00024 2.13478 A7 2.13330 0.00014 0.00000 0.00113 0.00098 2.13428 A8 2.13484 -0.00008 0.00000 -0.00063 -0.00062 2.13422 A9 1.62163 0.00018 0.00000 0.00742 0.00747 1.62910 A10 2.01477 -0.00006 0.00000 -0.00054 -0.00040 2.01437 A11 1.61249 0.00002 0.00000 -0.00886 -0.00889 1.60360 A12 2.13369 -0.00001 0.00000 0.00015 0.00014 2.13383 A13 2.13375 0.00004 0.00000 -0.00026 -0.00024 2.13350 A14 2.01533 -0.00002 0.00000 0.00008 0.00008 2.01541 A15 1.51399 0.00009 0.00000 0.00380 0.00367 1.51766 A16 1.92327 -0.00003 0.00000 -0.00009 -0.00010 1.92317 A17 1.88206 -0.00008 0.00000 -0.00092 -0.00092 1.88115 A18 1.98882 0.00006 0.00000 -0.00008 -0.00006 1.98876 A19 1.84680 -0.00001 0.00000 -0.00031 -0.00031 1.84649 A20 1.91024 -0.00003 0.00000 -0.00020 -0.00020 1.91004 A21 1.90702 0.00010 0.00000 0.00159 0.00159 1.90861 A22 1.98837 -0.00006 0.00000 -0.00021 -0.00025 1.98811 A23 1.91285 -0.00002 0.00000 0.00096 0.00101 1.91386 A24 1.88712 0.00005 0.00000 -0.00092 -0.00090 1.88622 A25 1.90198 0.00020 0.00000 0.00493 0.00493 1.90691 A26 1.91485 -0.00007 0.00000 -0.00174 -0.00174 1.91311 A27 1.85391 -0.00009 0.00000 -0.00333 -0.00336 1.85055 A28 2.51940 0.00004 0.00000 -0.00909 -0.00897 2.51043 A29 2.03869 -0.00003 0.00000 -0.00332 -0.00322 2.03547 A30 1.89263 0.00005 0.00000 0.00135 0.00139 1.89402 A31 1.89406 -0.00006 0.00000 -0.00279 -0.00281 1.89125 A32 1.88758 0.00005 0.00000 0.00331 0.00309 1.89067 A33 1.88730 0.00006 0.00000 0.00212 0.00215 1.88945 A34 1.85539 -0.00009 0.00000 -0.00045 -0.00039 1.85500 A35 2.38695 -0.00003 0.00000 -0.00056 -0.00053 2.38642 A36 1.92863 0.00009 0.00000 0.00070 0.00064 1.92926 A37 1.96756 -0.00005 0.00000 -0.00011 -0.00008 1.96748 A38 1.55687 0.00002 0.00000 -0.02761 -0.02768 1.52919 A39 1.63245 0.00006 0.00000 0.01826 0.01832 1.65077 A40 1.49798 -0.00004 0.00000 0.01582 0.01583 1.51381 A41 1.84742 0.00007 0.00000 -0.03247 -0.03247 1.81494 A42 1.34099 -0.00010 0.00000 0.02120 0.02118 1.36217 A43 2.38214 0.00014 0.00000 0.00409 0.00420 2.38634 A44 1.93197 -0.00008 0.00000 -0.00041 -0.00030 1.93167 A45 1.96905 -0.00006 0.00000 -0.00366 -0.00388 1.96517 A46 2.34638 0.00004 0.00000 -0.00798 -0.00825 2.33814 A47 1.85473 -0.00006 0.00000 -0.00070 -0.00078 1.85395 A48 1.85369 0.00014 0.00000 0.00093 0.00090 1.85459 D1 -0.16197 0.00002 0.00000 -0.00059 -0.00060 -0.16257 D2 2.98457 0.00006 0.00000 0.00049 0.00047 2.98504 D3 2.97194 -0.00001 0.00000 -0.00129 -0.00128 2.97065 D4 -0.16470 0.00003 0.00000 -0.00021 -0.00022 -0.16492 D5 -3.14104 -0.00002 0.00000 -0.00057 -0.00056 3.14159 D6 -0.03182 -0.00002 0.00000 -0.00157 -0.00156 -0.03339 D7 0.00866 0.00001 0.00000 0.00017 0.00017 0.00883 D8 3.11788 0.00001 0.00000 -0.00084 -0.00084 3.11704 D9 -3.13052 0.00004 0.00000 0.00341 0.00337 -3.12715 D10 -0.01553 -0.00001 0.00000 0.00147 0.00146 -0.01406 D11 1.63693 0.00012 0.00000 -0.00438 -0.00439 1.63254 D12 0.00585 0.00000 0.00000 0.00228 0.00224 0.00809 D13 3.12085 -0.00005 0.00000 0.00033 0.00034 3.12118 D14 -1.50988 0.00008 0.00000 -0.00552 -0.00552 -1.51540 D15 -1.34708 -0.00012 0.00000 -0.01923 -0.01914 -1.36622 D16 1.81940 -0.00007 0.00000 -0.01741 -0.01735 1.80205 D17 0.34799 -0.00001 0.00000 -0.00023 -0.00023 0.34776 D18 2.48396 0.00018 0.00000 0.00676 0.00678 2.49074 D19 -1.78554 0.00009 0.00000 0.00281 0.00283 -1.78271 D20 -2.81852 -0.00006 0.00000 -0.00203 -0.00199 -2.82052 D21 -0.68254 0.00013 0.00000 0.00496 0.00501 -0.67753 D22 1.33113 0.00004 0.00000 0.00101 0.00107 1.33220 D23 -1.30949 -0.00024 0.00000 -0.00332 -0.00337 -1.31285 D24 0.82649 -0.00004 0.00000 0.00367 0.00364 0.83013 D25 2.84017 -0.00014 0.00000 -0.00028 -0.00031 2.83986 D26 -1.21940 -0.00005 0.00000 0.01350 0.01350 -1.20589 D27 1.16360 0.00009 0.00000 0.01635 0.01630 1.17990 D28 3.12969 0.00003 0.00000 0.01228 0.01245 -3.14105 D29 0.91933 -0.00012 0.00000 0.01271 0.01268 0.93201 D30 -2.98086 0.00003 0.00000 0.01556 0.01548 -2.96538 D31 -1.01478 -0.00003 0.00000 0.01149 0.01163 -1.00315 D32 2.51883 0.00001 0.00000 0.00234 0.00234 2.52117 D33 -1.75640 -0.00007 0.00000 0.00142 0.00141 -1.75499 D34 0.36376 0.00004 0.00000 0.00273 0.00273 0.36649 D35 -0.65309 0.00001 0.00000 0.00140 0.00140 -0.65169 D36 1.35486 -0.00007 0.00000 0.00047 0.00047 1.35533 D37 -2.80816 0.00004 0.00000 0.00179 0.00179 -2.80637 D38 2.16819 -0.00002 0.00000 0.02016 0.02010 2.18829 D39 -0.49573 -0.00001 0.00000 -0.00180 -0.00179 -0.49752 D40 -2.63766 -0.00008 0.00000 -0.00659 -0.00664 -2.64430 D41 1.62247 -0.00004 0.00000 -0.00441 -0.00442 1.61805 D42 -2.65785 0.00002 0.00000 -0.00147 -0.00146 -2.65931 D43 1.48340 -0.00006 0.00000 -0.00627 -0.00630 1.47710 D44 -0.53965 -0.00002 0.00000 -0.00409 -0.00408 -0.54373 D45 1.61054 0.00000 0.00000 -0.00188 -0.00186 1.60868 D46 -0.53140 -0.00008 0.00000 -0.00667 -0.00670 -0.53810 D47 -2.55445 -0.00003 0.00000 -0.00449 -0.00449 -2.55893 D48 -1.57318 0.00007 0.00000 -0.01014 -0.01007 -1.58325 D49 0.61346 0.00011 0.00000 -0.00640 -0.00634 0.60712 D50 2.67527 0.00007 0.00000 -0.00773 -0.00770 2.66757 D51 0.73885 0.00006 0.00000 -0.01460 -0.01445 0.72439 D52 3.08270 0.00006 0.00000 0.03733 0.03726 3.11997 D53 0.94312 -0.00003 0.00000 0.03523 0.03522 0.97833 D54 -1.05923 0.00001 0.00000 0.03297 0.03298 -1.02625 D55 2.05901 -0.00001 0.00000 -0.00637 -0.00633 2.05268 D56 -1.99780 0.00002 0.00000 -0.00739 -0.00734 -2.00514 D57 0.02545 0.00008 0.00000 -0.00355 -0.00354 0.02191 D58 -2.05535 -0.00008 0.00000 0.00051 0.00044 -2.05492 D59 2.00069 -0.00005 0.00000 0.00510 0.00489 2.00558 D60 -0.02274 -0.00010 0.00000 0.00046 0.00046 -0.02228 D61 1.64653 0.00003 0.00000 -0.00835 -0.00839 1.63814 D62 1.70979 0.00009 0.00000 -0.01395 -0.01385 1.69594 D63 0.00084 -0.00010 0.00000 -0.00603 -0.00599 -0.00515 D64 3.13418 -0.00001 0.00000 -0.00190 -0.00197 3.13221 D65 -1.48287 -0.00001 0.00000 -0.01190 -0.01185 -1.49471 D66 -1.41960 0.00006 0.00000 -0.01750 -0.01731 -1.43691 D67 -3.12855 -0.00013 0.00000 -0.00958 -0.00945 -3.13800 D68 0.00479 -0.00004 0.00000 -0.00545 -0.00543 -0.00064 D69 0.01168 0.00009 0.00000 0.00298 0.00297 0.01465 D70 -3.12085 0.00006 0.00000 0.00035 0.00040 -3.12044 D71 1.50910 -0.00001 0.00000 -0.01799 -0.01808 1.49102 D72 1.76466 0.00003 0.00000 -0.02235 -0.02227 1.74239 D73 -0.01919 -0.00002 0.00000 0.00555 0.00553 -0.01366 D74 3.11624 0.00004 0.00000 0.00867 0.00855 3.12479 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.138245 0.001800 NO RMS Displacement 0.025519 0.001200 NO Predicted change in Energy=-1.950164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281660 0.044741 0.099001 2 6 0 -0.952779 -1.001583 0.872265 3 6 0 -1.788993 -0.684567 1.872794 4 6 0 -0.626290 1.333423 0.247639 5 1 0 0.502366 -0.272839 -0.583644 6 1 0 -0.736062 -2.031494 0.600354 7 1 0 -2.290725 -1.440677 2.472102 8 1 0 -0.145249 2.131255 -0.313120 9 6 0 -1.729571 1.765816 1.167554 10 1 0 -1.477362 2.736156 1.636994 11 1 0 -2.637471 1.955868 0.545546 12 6 0 -2.068075 0.738111 2.264543 13 1 0 -3.135209 0.844438 2.548842 14 1 0 -1.482179 0.964517 3.181461 15 6 0 -5.479848 0.990944 0.941743 16 6 0 -4.308146 0.304811 -0.903681 17 6 0 -4.774991 -0.800603 -0.297410 18 1 0 -6.503724 1.374284 0.850171 19 1 0 -3.713429 0.528781 -1.762647 20 1 0 -4.723718 -1.855118 -0.456734 21 1 0 -4.931995 1.261923 1.856264 22 8 0 -5.519422 -0.462908 0.844965 23 8 0 -4.710505 1.456496 -0.206720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463944 0.000000 3 C 2.439321 1.341943 0.000000 4 C 1.342224 2.439058 2.839946 0.000000 5 H 1.086995 2.183617 3.384366 2.131895 0.000000 6 H 2.183709 1.087023 2.131192 3.385133 2.455284 7 H 3.445927 2.131286 1.087477 3.926093 4.301486 8 H 2.131195 3.445565 3.925426 1.087376 2.504448 9 C 2.490051 2.889481 2.550544 1.500145 3.493473 10 H 3.322476 3.851064 3.442973 2.149951 4.231384 11 H 3.066212 3.419275 3.074638 2.126272 4.012578 12 C 2.891646 2.491758 1.501788 2.549714 3.967538 13 H 3.844994 3.313865 2.146438 3.439377 4.928765 14 H 3.433482 3.078669 2.127493 3.078303 4.432323 15 C 5.350390 4.946649 4.158918 4.914885 6.301653 16 C 4.157596 4.014864 3.877346 3.992449 4.855628 17 C 4.589311 4.002229 3.693160 4.697112 5.311399 18 H 6.406717 6.038064 5.245313 5.908379 7.338538 19 H 3.934091 4.111686 4.288601 3.770826 4.450345 20 H 4.863146 4.088366 3.925493 5.239451 5.461837 21 H 5.118117 4.682507 3.696966 4.596942 6.151498 22 O 5.314915 4.598385 3.875779 5.246555 6.191848 23 O 4.658454 4.618102 4.176573 4.111253 5.505152 6 7 8 9 10 6 H 0.000000 7 H 2.503893 0.000000 8 H 4.302554 5.011908 0.000000 9 C 3.965897 3.506899 2.199094 0.000000 10 H 4.935042 4.336462 2.437904 1.107042 0.000000 11 H 4.417851 3.920251 2.641824 1.116824 1.773686 12 C 3.494924 2.199947 3.504634 1.540828 2.175993 13 H 4.221788 2.437374 4.334349 2.175480 2.675541 14 H 4.024287 2.634748 3.919281 2.181537 2.350342 15 C 5.635173 4.292468 5.597583 3.836143 4.421429 16 C 4.525509 4.302630 4.584144 3.615744 4.514400 17 C 4.316714 3.775112 5.480013 4.243491 5.208161 18 H 6.702810 5.320153 6.508184 4.800684 5.266697 19 H 4.582958 4.882208 4.171446 3.748604 4.629262 20 H 4.129158 3.830052 6.072410 4.971357 6.000193 21 H 5.479941 3.828787 5.326810 3.314174 3.762437 22 O 5.039924 3.745410 6.078863 4.408429 5.215321 23 O 5.349172 4.628718 4.616079 3.297011 3.935737 11 12 13 14 15 11 H 0.000000 12 C 2.182223 0.000000 13 H 2.344401 1.109462 0.000000 14 H 3.043933 1.111428 1.774016 0.000000 15 C 3.027731 3.667958 2.846324 4.582400 0.000000 16 C 2.759964 3.904269 3.686040 5.010957 2.291125 17 C 3.588551 4.032200 3.673717 5.104979 2.289534 18 H 3.921601 4.698952 3.809608 5.551462 1.097114 19 H 2.919249 4.355373 4.361527 5.441742 3.263059 20 H 4.458767 4.602458 4.341019 5.629776 3.259990 21 H 2.732102 2.939916 1.970380 3.707536 1.099964 22 O 3.774357 3.920388 3.208866 4.878123 1.457606 23 O 2.261139 3.688585 3.232537 4.705731 1.458628 16 17 18 19 20 16 C 0.000000 17 C 1.344413 0.000000 18 H 3.006715 3.005927 0.000000 19 H 1.068492 2.245238 3.915028 0.000000 20 H 2.244494 1.067714 3.912219 2.899839 0.000000 21 H 2.987064 2.986131 1.869540 3.888306 3.887066 22 O 2.261491 1.404720 2.084263 3.323357 2.065384 23 O 1.405000 2.259840 2.083126 2.067782 3.321064 21 22 23 21 H 0.000000 22 O 2.083948 0.000000 23 O 2.083944 2.333345 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.597244 0.363121 -0.930548 2 6 0 -2.036821 1.388625 -0.048846 3 6 0 -1.356967 1.045362 1.056043 4 6 0 -2.288184 -0.931558 -0.757768 5 1 0 -3.271511 0.700871 -1.713393 6 1 0 -2.203548 2.425360 -0.329916 7 1 0 -0.941276 1.785543 1.735704 8 1 0 -2.689323 -1.714344 -1.397081 9 6 0 -1.333340 -1.391630 0.303855 10 1 0 -1.658713 -2.367225 0.713598 11 1 0 -0.346465 -1.580544 -0.183676 12 6 0 -1.149063 -0.386807 1.457337 13 1 0 -0.135269 -0.509456 1.891024 14 1 0 -1.863424 -0.622827 2.275417 15 6 0 2.416208 -0.653083 0.637669 16 6 0 1.529799 0.077480 -1.344706 17 6 0 1.912779 1.167145 -0.656663 18 1 0 3.439425 -1.045697 0.688060 19 1 0 1.064016 -0.125170 -2.284734 20 1 0 1.893632 2.224755 -0.801949 21 1 0 1.739475 -0.934031 1.458048 22 8 0 2.481105 0.801724 0.574885 23 8 0 1.817642 -1.090370 -0.618553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8123141 0.7001060 0.6746357 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.7960827642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002837 0.001431 0.000797 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585620324927E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9984 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 0.000000545 -0.000017356 0.000002056 2 6 0.000268617 -0.000051486 0.000043955 3 6 -0.000083463 0.000249106 -0.000020092 4 6 -0.000001391 0.000040058 0.000054212 5 1 0.000004769 -0.000001431 -0.000007723 6 1 0.000020901 -0.000010619 -0.000003537 7 1 -0.000214237 -0.000000373 -0.000112703 8 1 0.000004568 0.000010354 -0.000000267 9 6 -0.000153179 -0.000069271 -0.000033684 10 1 -0.000042640 0.000012828 0.000007113 11 1 -0.000084369 -0.000068483 0.000023714 12 6 0.000268999 -0.000278062 -0.000084657 13 1 -0.000043660 0.000293543 0.000074908 14 1 0.000069910 -0.000072174 -0.000013043 15 6 -0.000202217 -0.000024082 -0.000158767 16 6 0.000021614 0.000029688 -0.000306527 17 6 -0.000219654 -0.000344157 0.000576023 18 1 -0.000038352 -0.000087628 0.000026418 19 1 0.000065382 -0.000008749 0.000011033 20 1 0.000071802 -0.000282583 -0.000131327 21 1 0.000097672 -0.000162260 0.000032984 22 8 0.000155140 0.000466994 -0.000259473 23 8 0.000033242 0.000376145 0.000279382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576023 RMS 0.000164146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362769 RMS 0.000081725 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00102 0.00003 0.00088 0.00375 0.00523 Eigenvalues --- 0.00712 0.00822 0.00893 0.01118 0.01443 Eigenvalues --- 0.01582 0.01650 0.01833 0.01995 0.02155 Eigenvalues --- 0.02435 0.02598 0.02690 0.03271 0.03355 Eigenvalues --- 0.03418 0.03800 0.03982 0.04756 0.05517 Eigenvalues --- 0.05633 0.05807 0.06350 0.07174 0.07704 Eigenvalues --- 0.08172 0.08719 0.09815 0.10435 0.10702 Eigenvalues --- 0.10977 0.13154 0.14311 0.14946 0.20811 Eigenvalues --- 0.22651 0.23301 0.23633 0.23980 0.24463 Eigenvalues --- 0.24745 0.25024 0.25289 0.25764 0.26472 Eigenvalues --- 0.27354 0.27379 0.28057 0.31503 0.31810 Eigenvalues --- 0.32873 0.34876 0.38441 0.39797 0.42030 Eigenvalues --- 0.64351 0.65157 0.71328 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 R12 1 -0.81125 0.20848 0.18423 -0.17446 0.16244 A40 D66 D61 D65 D53 1 -0.16218 0.16147 0.15812 0.13536 -0.09075 RFO step: Lambda0=2.573300446D-06 Lambda=-2.26472152D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.02754989 RMS(Int)= 0.00030007 Iteration 2 RMS(Cart)= 0.00039969 RMS(Int)= 0.00007894 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76645 0.00000 0.00000 0.00017 0.00017 2.76663 R2 2.53644 0.00005 0.00000 0.00037 0.00040 2.53684 R3 2.05412 0.00001 0.00000 -0.00001 -0.00001 2.05411 R4 2.53590 0.00014 0.00000 -0.00005 -0.00007 2.53583 R5 2.05418 0.00002 0.00000 0.00000 0.00000 2.05417 R6 2.05503 0.00006 0.00000 -0.00112 -0.00120 2.05383 R7 2.83797 -0.00021 0.00000 -0.00181 -0.00191 2.83606 R8 6.97906 0.00002 0.00000 0.15775 0.15764 7.13670 R9 2.05484 0.00001 0.00000 -0.00001 -0.00001 2.05483 R10 2.83486 0.00000 0.00000 0.00025 0.00027 2.83514 R11 7.13393 -0.00006 0.00000 0.15037 0.15037 7.28429 R12 7.23775 0.00001 0.00000 0.19580 0.19586 7.43360 R13 2.09201 0.00000 0.00000 -0.00005 -0.00005 2.09196 R14 2.11049 0.00004 0.00000 0.00036 0.00036 2.11085 R15 2.91174 -0.00017 0.00000 -0.00011 -0.00012 2.91163 R16 2.09658 0.00008 0.00000 0.00000 0.00011 2.09669 R17 2.10029 0.00001 0.00000 0.00019 0.00019 2.10049 R18 3.72348 -0.00002 0.00000 -0.00652 -0.00645 3.71703 R19 2.07324 0.00000 0.00000 -0.00015 -0.00015 2.07309 R20 2.07863 0.00004 0.00000 0.00049 0.00055 2.07918 R21 2.75448 -0.00017 0.00000 0.00086 0.00096 2.75544 R22 2.75641 -0.00003 0.00000 -0.00141 -0.00148 2.75493 R23 2.54057 0.00035 0.00000 0.00195 0.00200 2.54257 R24 2.01916 0.00003 0.00000 0.00008 0.00008 2.01923 R25 2.65507 0.00036 0.00000 0.00100 0.00097 2.65604 R26 2.01769 0.00030 0.00000 0.00022 0.00024 2.01792 R27 2.65454 -0.00019 0.00000 -0.00105 -0.00104 2.65349 A1 2.10600 -0.00003 0.00000 -0.00006 -0.00007 2.10593 A2 2.04155 0.00002 0.00000 0.00005 0.00006 2.04161 A3 2.13560 0.00001 0.00000 0.00002 0.00003 2.13563 A4 2.10673 -0.00007 0.00000 -0.00090 -0.00097 2.10576 A5 2.04166 0.00002 0.00000 0.00039 0.00042 2.04208 A6 2.13478 0.00005 0.00000 0.00053 0.00056 2.13535 A7 2.13428 0.00002 0.00000 -0.00014 -0.00031 2.13397 A8 2.13422 0.00003 0.00000 0.00041 0.00051 2.13472 A9 1.62910 0.00007 0.00000 0.01572 0.01587 1.64497 A10 2.01437 -0.00005 0.00000 -0.00032 -0.00024 2.01412 A11 1.60360 -0.00003 0.00000 -0.01475 -0.01495 1.58865 A12 2.13383 0.00000 0.00000 -0.00005 -0.00005 2.13379 A13 2.13350 0.00001 0.00000 0.00000 0.00000 2.13350 A14 2.01541 -0.00001 0.00000 0.00007 0.00007 2.01547 A15 1.51766 0.00005 0.00000 0.00778 0.00755 1.52521 A16 1.92317 -0.00002 0.00000 0.00018 0.00021 1.92338 A17 1.88115 0.00011 0.00000 0.00096 0.00095 1.88209 A18 1.98876 -0.00002 0.00000 -0.00100 -0.00102 1.98774 A19 1.84649 0.00001 0.00000 -0.00002 -0.00002 1.84647 A20 1.91004 0.00001 0.00000 0.00015 0.00014 1.91017 A21 1.90861 -0.00008 0.00000 -0.00020 -0.00018 1.90843 A22 1.98811 0.00005 0.00000 -0.00067 -0.00071 1.98740 A23 1.91386 0.00006 0.00000 0.00221 0.00209 1.91596 A24 1.88622 -0.00005 0.00000 -0.00074 -0.00068 1.88554 A25 1.90691 -0.00014 0.00000 -0.00045 -0.00034 1.90657 A26 1.91311 0.00007 0.00000 0.00025 0.00023 1.91334 A27 1.85055 0.00000 0.00000 -0.00059 -0.00058 1.84997 A28 2.51043 0.00003 0.00000 -0.01446 -0.01452 2.49591 A29 2.03547 0.00007 0.00000 0.00081 0.00087 2.03634 A30 1.89402 -0.00004 0.00000 -0.00188 -0.00196 1.89206 A31 1.89125 0.00006 0.00000 0.00237 0.00243 1.89367 A32 1.89067 -0.00008 0.00000 0.00087 0.00102 1.89168 A33 1.88945 -0.00009 0.00000 -0.00212 -0.00232 1.88713 A34 1.85500 0.00007 0.00000 -0.00013 -0.00011 1.85489 A35 2.38642 -0.00001 0.00000 -0.00090 -0.00094 2.38548 A36 1.92926 0.00000 0.00000 0.00212 0.00221 1.93147 A37 1.96748 0.00001 0.00000 -0.00123 -0.00127 1.96620 A38 1.52919 -0.00004 0.00000 -0.02693 -0.02684 1.50234 A39 1.65077 0.00000 0.00000 0.02726 0.02719 1.67796 A40 1.51381 0.00005 0.00000 -0.00252 -0.00267 1.51114 A41 1.81494 -0.00004 0.00000 -0.03209 -0.03196 1.78299 A42 1.36217 0.00008 0.00000 0.00600 0.00577 1.36794 A43 2.38634 0.00001 0.00000 -0.00006 0.00003 2.38636 A44 1.93167 -0.00018 0.00000 -0.00316 -0.00324 1.92843 A45 1.96517 0.00017 0.00000 0.00322 0.00321 1.96838 A46 2.33814 0.00001 0.00000 0.02566 0.02550 2.36363 A47 1.85395 0.00024 0.00000 0.00221 0.00222 1.85617 A48 1.85459 -0.00013 0.00000 -0.00108 -0.00112 1.85347 D1 -0.16257 0.00000 0.00000 -0.00004 -0.00009 -0.16266 D2 2.98504 -0.00005 0.00000 -0.00216 -0.00220 2.98284 D3 2.97065 0.00003 0.00000 0.00137 0.00135 2.97200 D4 -0.16492 -0.00001 0.00000 -0.00075 -0.00077 -0.16569 D5 3.14159 0.00003 0.00000 0.00202 0.00204 -3.13955 D6 -0.03339 0.00005 0.00000 0.00258 0.00258 -0.03081 D7 0.00883 0.00000 0.00000 0.00053 0.00053 0.00935 D8 3.11704 0.00002 0.00000 0.00109 0.00106 3.11810 D9 -3.12715 -0.00008 0.00000 -0.00350 -0.00352 -3.13067 D10 -0.01406 -0.00008 0.00000 -0.00567 -0.00562 -0.01969 D11 1.63254 -0.00007 0.00000 -0.01311 -0.01320 1.61935 D12 0.00809 -0.00003 0.00000 -0.00127 -0.00129 0.00680 D13 3.12118 -0.00003 0.00000 -0.00344 -0.00339 3.11779 D14 -1.51540 -0.00002 0.00000 -0.01088 -0.01096 -1.52636 D15 -1.36622 -0.00002 0.00000 -0.02843 -0.02845 -1.39467 D16 1.80205 -0.00001 0.00000 -0.02641 -0.02650 1.77556 D17 0.34776 0.00014 0.00000 0.00831 0.00830 0.35606 D18 2.49074 0.00004 0.00000 0.00892 0.00893 2.49967 D19 -1.78271 0.00005 0.00000 0.00897 0.00898 -1.77373 D20 -2.82052 0.00013 0.00000 0.00628 0.00633 -2.81418 D21 -0.67753 0.00004 0.00000 0.00689 0.00696 -0.67057 D22 1.33220 0.00005 0.00000 0.00694 0.00701 1.33921 D23 -1.31285 0.00007 0.00000 -0.00098 -0.00104 -1.31389 D24 0.83013 -0.00003 0.00000 -0.00037 -0.00041 0.82972 D25 2.83986 -0.00002 0.00000 -0.00031 -0.00036 2.83950 D26 -1.20589 -0.00003 0.00000 0.01904 0.01928 -1.18661 D27 1.17990 -0.00002 0.00000 0.01768 0.01773 1.19763 D28 -3.14105 0.00015 0.00000 0.01997 0.02008 -3.12097 D29 0.93201 0.00000 0.00000 0.01932 0.01952 0.95153 D30 -2.96538 0.00001 0.00000 0.01796 0.01797 -2.94741 D31 -1.00315 0.00018 0.00000 0.02025 0.02032 -0.98283 D32 2.52117 -0.00003 0.00000 -0.00011 -0.00008 2.52109 D33 -1.75499 0.00003 0.00000 0.00049 0.00053 -1.75447 D34 0.36649 -0.00001 0.00000 0.00028 0.00032 0.36681 D35 -0.65169 -0.00001 0.00000 0.00041 0.00041 -0.65128 D36 1.35533 0.00005 0.00000 0.00102 0.00102 1.35635 D37 -2.80637 0.00001 0.00000 0.00080 0.00081 -2.80556 D38 2.18829 -0.00004 0.00000 0.02498 0.02488 2.21317 D39 -0.49752 -0.00008 0.00000 -0.00527 -0.00529 -0.50281 D40 -2.64430 -0.00010 0.00000 -0.00733 -0.00725 -2.65155 D41 1.61805 -0.00007 0.00000 -0.00651 -0.00649 1.61156 D42 -2.65931 -0.00005 0.00000 -0.00491 -0.00494 -2.66424 D43 1.47710 -0.00006 0.00000 -0.00697 -0.00690 1.47020 D44 -0.54373 -0.00003 0.00000 -0.00614 -0.00614 -0.54987 D45 1.60868 -0.00002 0.00000 -0.00486 -0.00489 1.60379 D46 -0.53810 -0.00003 0.00000 -0.00691 -0.00685 -0.54495 D47 -2.55893 0.00000 0.00000 -0.00609 -0.00609 -2.56502 D48 -1.58325 -0.00002 0.00000 -0.02797 -0.02785 -1.61110 D49 0.60712 -0.00001 0.00000 -0.02762 -0.02756 0.57956 D50 2.66757 0.00001 0.00000 -0.02788 -0.02778 2.63979 D51 0.72439 -0.00013 0.00000 0.01582 0.01595 0.74034 D52 3.11997 -0.00006 0.00000 0.01906 0.01920 3.13917 D53 0.97833 0.00000 0.00000 0.02027 0.02037 0.99870 D54 -1.02625 0.00000 0.00000 0.02107 0.02117 -1.00508 D55 2.05268 0.00005 0.00000 0.00310 0.00318 2.05586 D56 -2.00514 0.00006 0.00000 0.00343 0.00363 -2.00151 D57 0.02191 -0.00004 0.00000 0.00133 0.00138 0.02328 D58 -2.05492 0.00004 0.00000 -0.00048 -0.00049 -2.05541 D59 2.00558 -0.00003 0.00000 -0.00166 -0.00164 2.00394 D60 -0.02228 0.00006 0.00000 -0.00157 -0.00164 -0.02392 D61 1.63814 -0.00006 0.00000 0.01179 0.01179 1.64993 D62 1.69594 -0.00004 0.00000 0.00428 0.00440 1.70034 D63 -0.00515 -0.00001 0.00000 0.00062 0.00061 -0.00454 D64 3.13221 0.00000 0.00000 -0.00097 -0.00103 3.13118 D65 -1.49471 -0.00002 0.00000 0.01225 0.01225 -1.48246 D66 -1.43691 0.00000 0.00000 0.00474 0.00487 -1.43205 D67 -3.13800 0.00003 0.00000 0.00108 0.00107 -3.13693 D68 -0.00064 0.00003 0.00000 -0.00051 -0.00056 -0.00120 D69 0.01465 -0.00006 0.00000 0.00132 0.00140 0.01606 D70 -3.12044 -0.00003 0.00000 0.00167 0.00175 -3.11869 D71 1.49102 -0.00001 0.00000 -0.03010 -0.03003 1.46100 D72 1.74239 0.00002 0.00000 -0.03262 -0.03251 1.70988 D73 -0.01366 0.00001 0.00000 -0.00053 -0.00052 -0.01418 D74 3.12479 0.00001 0.00000 -0.00171 -0.00174 3.12305 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.172061 0.001800 NO RMS Displacement 0.027701 0.001200 NO Predicted change in Energy=-1.060300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259011 0.055998 0.110436 2 6 0 -0.916512 -0.997871 0.885325 3 6 0 -1.761883 -0.688987 1.880639 4 6 0 -0.625293 1.339704 0.252105 5 1 0 0.532143 -0.251796 -0.568445 6 1 0 -0.683807 -2.025424 0.617743 7 1 0 -2.256427 -1.449685 2.478958 8 1 0 -0.156084 2.142664 -0.311342 9 6 0 -1.737487 1.758279 1.167904 10 1 0 -1.502478 2.734881 1.633205 11 1 0 -2.648046 1.929959 0.544099 12 6 0 -2.059616 0.729773 2.268979 13 1 0 -3.127083 0.824180 2.556439 14 1 0 -1.474019 0.966286 3.183658 15 6 0 -5.474106 1.004964 0.937307 16 6 0 -4.331683 0.291264 -0.914534 17 6 0 -4.832747 -0.803876 -0.314621 18 1 0 -6.486028 1.420345 0.853919 19 1 0 -3.731416 0.501300 -1.773210 20 1 0 -4.814769 -1.858511 -0.481059 21 1 0 -4.912242 1.252587 1.850296 22 8 0 -5.562036 -0.446602 0.830884 23 8 0 -4.694409 1.452341 -0.210405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464036 0.000000 3 C 2.438698 1.341906 0.000000 4 C 1.342436 2.439270 2.838934 0.000000 5 H 1.086987 2.183731 3.384037 2.132096 0.000000 6 H 2.184062 1.087021 2.131482 3.385440 2.455877 7 H 3.444800 2.130533 1.086840 3.924304 4.300898 8 H 2.131353 3.445754 3.924489 1.087370 2.504635 9 C 2.490360 2.889674 2.549058 1.500290 3.493785 10 H 3.322868 3.851769 3.442584 2.150212 4.231689 11 H 3.067130 3.418602 3.070912 2.127250 4.013903 12 C 2.890582 2.491172 1.500777 2.548938 3.966317 13 H 3.846931 3.316492 2.147126 3.440157 4.930777 14 H 3.427763 3.074258 2.126182 3.074700 4.425685 15 C 5.364837 4.978526 4.188072 4.908416 6.318368 16 C 4.206254 4.069982 3.921448 4.024625 4.906271 17 C 4.673235 4.100537 3.776582 4.755921 5.399191 18 H 6.417941 6.071925 5.274560 5.892105 7.353496 19 H 3.975427 4.151989 4.318154 3.801687 4.494057 20 H 4.976961 4.219492 4.033052 5.321449 5.583783 21 H 5.109941 4.686319 3.700728 4.575996 6.144494 22 O 5.375289 4.678435 3.949924 5.281791 6.255805 23 O 4.661059 4.634293 4.190162 4.096866 5.509004 6 7 8 9 10 6 H 0.000000 7 H 2.503743 0.000000 8 H 4.302864 5.010208 0.000000 9 C 3.966021 3.504168 2.199263 0.000000 10 H 4.935776 4.335242 2.438188 1.107016 0.000000 11 H 4.416866 3.913954 2.643274 1.117016 1.773803 12 C 3.494358 2.198377 3.503962 1.540766 2.176022 13 H 4.224734 2.436084 4.334675 2.175212 2.672542 14 H 4.019786 2.635465 3.916100 2.181727 2.352157 15 C 5.677353 4.330756 5.579861 3.818767 4.387564 16 C 4.584966 4.342047 4.607293 3.635731 4.524007 17 C 4.424385 3.854682 5.527503 4.282891 5.235219 18 H 6.752397 5.363520 6.476710 4.770894 5.212587 19 H 4.624815 4.905392 4.196920 3.769072 4.643352 20 H 4.277858 3.933694 6.143415 5.026919 6.044885 21 H 5.490373 3.840682 5.299618 3.286404 3.724354 22 O 5.131786 3.827450 6.101910 4.427444 5.219729 23 O 5.372672 4.647385 4.591637 3.276694 3.902849 11 12 13 14 15 11 H 0.000000 12 C 2.182180 0.000000 13 H 2.345579 1.109518 0.000000 14 H 3.045370 1.111531 1.773758 0.000000 15 C 2.999474 3.675299 2.857060 4.587841 0.000000 16 C 2.765423 3.935649 3.712508 5.041535 2.289938 17 C 3.603355 4.088682 3.715218 5.162604 2.291412 18 H 3.884045 4.698128 3.812677 5.545637 1.097033 19 H 2.929962 4.380230 4.383530 5.466498 3.261526 20 H 4.483095 4.674697 4.389933 5.707034 3.262818 21 H 2.700290 2.930205 1.966968 3.698811 1.100253 22 O 3.771157 3.964709 3.243675 4.923788 1.458116 23 O 2.232711 3.689388 3.241377 4.703916 1.457847 16 17 18 19 20 16 C 0.000000 17 C 1.345471 0.000000 18 H 3.007234 3.007654 0.000000 19 H 1.068532 2.245862 3.915909 0.000000 20 H 2.245619 1.067839 3.914866 2.900348 0.000000 21 H 2.984204 2.987009 1.870218 3.884402 3.888913 22 O 2.259358 1.404169 2.083215 3.321294 2.067146 23 O 1.405513 2.262855 2.084157 2.067413 3.324076 21 22 23 21 H 0.000000 22 O 2.085348 0.000000 23 O 2.081788 2.333033 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.617814 0.354782 -0.935996 2 6 0 -2.075664 1.386598 -0.050089 3 6 0 -1.392120 1.049770 1.054459 4 6 0 -2.287551 -0.935350 -0.766819 5 1 0 -3.295345 0.684004 -1.719645 6 1 0 -2.257045 2.421499 -0.328828 7 1 0 -0.986929 1.793599 1.735458 8 1 0 -2.673286 -1.722364 -1.410395 9 6 0 -1.329171 -1.383330 0.296992 10 1 0 -1.639481 -2.365774 0.701958 11 1 0 -0.336611 -1.553465 -0.186335 12 6 0 -1.167822 -0.379227 1.454446 13 1 0 -0.156524 -0.490880 1.896984 14 1 0 -1.886212 -0.626244 2.265864 15 6 0 2.405700 -0.667534 0.645348 16 6 0 1.560600 0.093325 -1.342292 17 6 0 1.974743 1.171414 -0.652001 18 1 0 3.415211 -1.092538 0.706513 19 1 0 1.094559 -0.093929 -2.285426 20 1 0 1.990655 2.229110 -0.797973 21 1 0 1.710935 -0.925891 1.458435 22 8 0 2.520549 0.784697 0.582598 23 8 0 1.803785 -1.084674 -0.615211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8145347 0.6893394 0.6652526 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.1294583961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000903 0.002155 0.000608 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585614203146E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9984 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 -0.000030175 0.000150696 -0.000005953 2 6 0.000275240 0.000122290 -0.000156938 3 6 0.000035571 -0.000286132 -0.000055287 4 6 0.000008621 -0.000109775 0.000096223 5 1 -0.000004181 0.000014600 -0.000001158 6 1 -0.000007652 0.000016124 -0.000014420 7 1 -0.000335784 -0.000305862 0.000091609 8 1 0.000000644 0.000000223 0.000008017 9 6 0.000009266 -0.000089425 -0.000041775 10 1 -0.000033248 0.000005596 -0.000018127 11 1 0.000062192 -0.000042767 -0.000051832 12 6 0.000088112 0.000386490 0.000038896 13 1 -0.000047137 0.000215165 0.000040822 14 1 0.000082229 -0.000002700 0.000005265 15 6 -0.000190857 -0.000380845 0.000069134 16 6 -0.000038882 -0.000656199 -0.000320554 17 6 0.000412166 0.001623729 0.000141839 18 1 -0.000000237 0.000028727 -0.000026993 19 1 0.000027625 -0.000031931 -0.000011028 20 1 -0.000064797 -0.000096623 -0.000029846 21 1 -0.000089772 -0.000324349 0.000142253 22 8 -0.000177131 0.000149631 0.000374054 23 8 0.000018185 -0.000386663 -0.000274200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623729 RMS 0.000264167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741564 RMS 0.000134643 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00103 -0.00002 0.00089 0.00374 0.00523 Eigenvalues --- 0.00714 0.00821 0.00893 0.01119 0.01440 Eigenvalues --- 0.01577 0.01649 0.01832 0.01992 0.02155 Eigenvalues --- 0.02434 0.02594 0.02688 0.03270 0.03354 Eigenvalues --- 0.03415 0.03798 0.03976 0.04752 0.05504 Eigenvalues --- 0.05606 0.05806 0.06343 0.07165 0.07704 Eigenvalues --- 0.08170 0.08715 0.09807 0.10435 0.10703 Eigenvalues --- 0.10978 0.13080 0.14312 0.14946 0.20799 Eigenvalues --- 0.22620 0.23274 0.23611 0.23968 0.24421 Eigenvalues --- 0.24742 0.25011 0.25284 0.25738 0.26471 Eigenvalues --- 0.27346 0.27377 0.28056 0.31488 0.31803 Eigenvalues --- 0.32822 0.34866 0.38433 0.39758 0.42026 Eigenvalues --- 0.64350 0.65149 0.71327 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.81029 0.19771 0.18050 -0.17832 -0.16045 D66 D61 D65 D53 D54 1 0.15759 0.15048 0.12757 -0.10568 -0.10143 RFO step: Lambda0=6.987039186D-06 Lambda=-2.17676457D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.02607883 RMS(Int)= 0.00021936 Iteration 2 RMS(Cart)= 0.00028547 RMS(Int)= 0.00006299 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76663 0.00001 0.00000 -0.00017 -0.00017 2.76646 R2 2.53684 -0.00015 0.00000 -0.00044 -0.00042 2.53642 R3 2.05411 -0.00001 0.00000 -0.00001 -0.00001 2.05410 R4 2.53583 0.00026 0.00000 0.00004 0.00002 2.53586 R5 2.05417 -0.00001 0.00000 0.00008 0.00008 2.05425 R6 2.05383 0.00037 0.00000 0.00062 0.00055 2.05438 R7 2.83606 0.00031 0.00000 0.00211 0.00204 2.83810 R8 7.13670 0.00010 0.00000 0.15114 0.15109 7.28780 R9 2.05483 0.00000 0.00000 0.00000 0.00000 2.05483 R10 2.83514 -0.00009 0.00000 -0.00020 -0.00019 2.83495 R11 7.28429 0.00003 0.00000 0.14977 0.14980 7.43409 R12 7.43360 -0.00011 0.00000 0.19940 0.19935 7.63296 R13 2.09196 -0.00001 0.00000 0.00004 0.00004 2.09199 R14 2.11085 -0.00003 0.00000 -0.00004 -0.00004 2.11082 R15 2.91163 -0.00004 0.00000 -0.00019 -0.00019 2.91143 R16 2.09669 0.00013 0.00000 0.00088 0.00096 2.09764 R17 2.10049 0.00005 0.00000 0.00010 0.00010 2.10059 R18 3.71703 0.00001 0.00000 -0.04442 -0.04434 3.67269 R19 2.07309 0.00001 0.00000 -0.00009 -0.00009 2.07301 R20 2.07918 0.00005 0.00000 -0.00009 -0.00001 2.07917 R21 2.75544 -0.00055 0.00000 -0.00169 -0.00162 2.75382 R22 2.75493 0.00029 0.00000 0.00109 0.00104 2.75597 R23 2.54257 -0.00074 0.00000 -0.00085 -0.00081 2.54176 R24 2.01923 0.00002 0.00000 -0.00005 -0.00005 2.01919 R25 2.65604 -0.00023 0.00000 -0.00032 -0.00034 2.65570 R26 2.01792 0.00013 0.00000 -0.00033 -0.00031 2.01761 R27 2.65349 0.00021 0.00000 -0.00022 -0.00019 2.65331 A1 2.10593 0.00003 0.00000 -0.00016 -0.00017 2.10576 A2 2.04161 0.00000 0.00000 0.00006 0.00006 2.04167 A3 2.13563 -0.00003 0.00000 0.00010 0.00010 2.13573 A4 2.10576 -0.00001 0.00000 0.00076 0.00071 2.10647 A5 2.04208 -0.00001 0.00000 -0.00037 -0.00034 2.04173 A6 2.13535 0.00001 0.00000 -0.00039 -0.00037 2.13498 A7 2.13397 0.00010 0.00000 0.00038 0.00029 2.13426 A8 2.13472 -0.00012 0.00000 -0.00102 -0.00095 2.13377 A9 1.64497 0.00012 0.00000 0.01347 0.01357 1.65854 A10 2.01412 0.00002 0.00000 0.00062 0.00064 2.01476 A11 1.58865 -0.00005 0.00000 -0.01604 -0.01614 1.57251 A12 2.13379 -0.00003 0.00000 0.00008 0.00008 2.13386 A13 2.13350 0.00007 0.00000 -0.00011 -0.00011 2.13339 A14 2.01547 -0.00004 0.00000 0.00002 0.00001 2.01548 A15 1.52521 0.00003 0.00000 0.00179 0.00167 1.52688 A16 1.92338 -0.00002 0.00000 -0.00043 -0.00042 1.92296 A17 1.88209 -0.00006 0.00000 -0.00044 -0.00044 1.88165 A18 1.98774 0.00005 0.00000 0.00020 0.00018 1.98793 A19 1.84647 0.00001 0.00000 -0.00011 -0.00011 1.84636 A20 1.91017 -0.00004 0.00000 0.00000 0.00000 1.91017 A21 1.90843 0.00005 0.00000 0.00076 0.00077 1.90920 A22 1.98740 -0.00005 0.00000 -0.00052 -0.00053 1.98686 A23 1.91596 -0.00012 0.00000 0.00219 0.00219 1.91815 A24 1.88554 0.00007 0.00000 -0.00081 -0.00081 1.88472 A25 1.90657 0.00013 0.00000 -0.00040 -0.00040 1.90616 A26 1.91334 -0.00003 0.00000 0.00011 0.00011 1.91345 A27 1.84997 0.00000 0.00000 -0.00058 -0.00055 1.84942 A28 2.49591 0.00008 0.00000 0.00323 0.00309 2.49900 A29 2.03634 0.00000 0.00000 0.00036 0.00034 2.03668 A30 1.89206 -0.00001 0.00000 0.00058 0.00047 1.89253 A31 1.89367 0.00001 0.00000 -0.00058 -0.00051 1.89316 A32 1.89168 0.00003 0.00000 0.00045 0.00072 1.89240 A33 1.88713 0.00005 0.00000 -0.00085 -0.00104 1.88609 A34 1.85489 -0.00009 0.00000 -0.00001 -0.00002 1.85487 A35 2.38548 0.00013 0.00000 0.00079 0.00075 2.38623 A36 1.93147 -0.00032 0.00000 -0.00139 -0.00131 1.93016 A37 1.96620 0.00020 0.00000 0.00061 0.00057 1.96678 A38 1.50234 0.00017 0.00000 -0.01205 -0.01197 1.49038 A39 1.67796 -0.00005 0.00000 0.02665 0.02663 1.70459 A40 1.51114 0.00003 0.00000 -0.01395 -0.01402 1.49712 A41 1.78299 0.00024 0.00000 -0.01748 -0.01729 1.76569 A42 1.36794 -0.00005 0.00000 -0.00995 -0.01010 1.35785 A43 2.38636 -0.00028 0.00000 0.00019 0.00017 2.38653 A44 1.92843 0.00048 0.00000 0.00161 0.00152 1.92995 A45 1.96838 -0.00020 0.00000 -0.00177 -0.00167 1.96671 A46 2.36363 0.00004 0.00000 0.03149 0.03162 2.39525 A47 1.85617 -0.00024 0.00000 -0.00066 -0.00063 1.85554 A48 1.85347 0.00018 0.00000 0.00034 0.00033 1.85380 D1 -0.16266 -0.00003 0.00000 -0.00079 -0.00080 -0.16346 D2 2.98284 -0.00003 0.00000 -0.00080 -0.00081 2.98203 D3 2.97200 0.00000 0.00000 -0.00071 -0.00072 2.97129 D4 -0.16569 0.00000 0.00000 -0.00071 -0.00072 -0.16641 D5 -3.13955 0.00004 0.00000 0.00029 0.00030 -3.13926 D6 -0.03081 0.00001 0.00000 -0.00043 -0.00043 -0.03124 D7 0.00935 0.00001 0.00000 0.00021 0.00020 0.00956 D8 3.11810 -0.00002 0.00000 -0.00051 -0.00052 3.11758 D9 -3.13067 -0.00001 0.00000 0.00119 0.00118 -3.12949 D10 -0.01969 0.00000 0.00000 0.00056 0.00058 -0.01910 D11 1.61935 0.00000 0.00000 -0.01002 -0.01007 1.60928 D12 0.00680 -0.00001 0.00000 0.00119 0.00119 0.00799 D13 3.11779 0.00000 0.00000 0.00057 0.00059 3.11838 D14 -1.52636 0.00000 0.00000 -0.01002 -0.01006 -1.53642 D15 -1.39467 -0.00007 0.00000 -0.02510 -0.02509 -1.41976 D16 1.77556 -0.00008 0.00000 -0.02449 -0.02450 1.75106 D17 0.35606 0.00002 0.00000 0.00070 0.00069 0.35674 D18 2.49967 0.00007 0.00000 0.00147 0.00144 2.50111 D19 -1.77373 0.00005 0.00000 0.00149 0.00149 -1.77224 D20 -2.81418 0.00004 0.00000 0.00011 0.00012 -2.81406 D21 -0.67057 0.00008 0.00000 0.00088 0.00088 -0.66969 D22 1.33921 0.00006 0.00000 0.00091 0.00093 1.34014 D23 -1.31389 -0.00007 0.00000 -0.00498 -0.00506 -1.31895 D24 0.82972 -0.00003 0.00000 -0.00421 -0.00430 0.82542 D25 2.83950 -0.00004 0.00000 -0.00418 -0.00425 2.83525 D26 -1.18661 0.00036 0.00000 0.00693 0.00707 -1.17954 D27 1.19763 0.00009 0.00000 0.00648 0.00659 1.20422 D28 -3.12097 -0.00010 0.00000 0.00288 0.00287 -3.11810 D29 0.95153 0.00024 0.00000 0.00523 0.00532 0.95685 D30 -2.94741 -0.00003 0.00000 0.00478 0.00484 -2.94257 D31 -0.98283 -0.00022 0.00000 0.00118 0.00112 -0.98171 D32 2.52109 0.00005 0.00000 0.00168 0.00168 2.52277 D33 -1.75447 0.00002 0.00000 0.00108 0.00109 -1.75338 D34 0.36681 0.00007 0.00000 0.00187 0.00188 0.36868 D35 -0.65128 0.00002 0.00000 0.00101 0.00101 -0.65027 D36 1.35635 -0.00001 0.00000 0.00041 0.00041 1.35676 D37 -2.80556 0.00004 0.00000 0.00120 0.00120 -2.80436 D38 2.21317 -0.00002 0.00000 0.01266 0.01260 2.22577 D39 -0.50281 -0.00007 0.00000 -0.00190 -0.00190 -0.50471 D40 -2.65155 0.00002 0.00000 -0.00408 -0.00407 -2.65562 D41 1.61156 -0.00004 0.00000 -0.00323 -0.00323 1.60833 D42 -2.66424 -0.00006 0.00000 -0.00148 -0.00148 -2.66572 D43 1.47020 0.00003 0.00000 -0.00366 -0.00364 1.46656 D44 -0.54987 -0.00002 0.00000 -0.00280 -0.00281 -0.55268 D45 1.60379 -0.00007 0.00000 -0.00178 -0.00178 1.60201 D46 -0.54495 0.00002 0.00000 -0.00396 -0.00395 -0.54890 D47 -2.56502 -0.00004 0.00000 -0.00310 -0.00311 -2.56814 D48 -1.61110 0.00010 0.00000 -0.00875 -0.00878 -1.61988 D49 0.57956 0.00005 0.00000 -0.00818 -0.00823 0.57134 D50 2.63979 0.00007 0.00000 -0.00858 -0.00861 2.63117 D51 0.74034 0.00000 0.00000 -0.00963 -0.00965 0.73070 D52 3.13917 0.00009 0.00000 0.02192 0.02209 -3.12193 D53 0.99870 0.00007 0.00000 0.02052 0.02063 1.01933 D54 -1.00508 0.00014 0.00000 0.02073 0.02081 -0.98427 D55 2.05586 -0.00001 0.00000 0.00294 0.00297 2.05884 D56 -2.00151 0.00001 0.00000 0.00409 0.00421 -1.99730 D57 0.02328 0.00003 0.00000 0.00333 0.00335 0.02663 D58 -2.05541 0.00002 0.00000 -0.00415 -0.00412 -2.05953 D59 2.00394 -0.00002 0.00000 -0.00364 -0.00351 2.00043 D60 -0.02392 -0.00003 0.00000 -0.00375 -0.00383 -0.02774 D61 1.64993 0.00002 0.00000 0.02075 0.02079 1.67072 D62 1.70034 -0.00005 0.00000 0.01757 0.01765 1.71799 D63 -0.00454 -0.00008 0.00000 -0.00537 -0.00539 -0.00994 D64 3.13118 0.00006 0.00000 0.00102 0.00097 3.13216 D65 -1.48246 -0.00003 0.00000 0.01899 0.01900 -1.46346 D66 -1.43205 -0.00009 0.00000 0.01581 0.01586 -1.41619 D67 -3.13693 -0.00013 0.00000 -0.00713 -0.00719 3.13907 D68 -0.00120 0.00002 0.00000 -0.00074 -0.00082 -0.00202 D69 0.01606 0.00000 0.00000 0.00284 0.00293 0.01899 D70 -3.11869 -0.00003 0.00000 0.00153 0.00160 -3.11709 D71 1.46100 0.00011 0.00000 -0.02009 -0.02004 1.44095 D72 1.70988 0.00013 0.00000 -0.02423 -0.02409 1.68579 D73 -0.01418 -0.00004 0.00000 -0.00170 -0.00166 -0.01585 D74 3.12305 0.00007 0.00000 0.00306 0.00307 3.12612 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.149728 0.001800 NO RMS Displacement 0.026182 0.001200 NO Predicted change in Energy=-5.416413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231611 0.061110 0.127173 2 6 0 -0.884002 -0.994896 0.903303 3 6 0 -1.739458 -0.689884 1.891182 4 6 0 -0.612276 1.341487 0.258596 5 1 0 0.567737 -0.242383 -0.543994 6 1 0 -0.639041 -2.021460 0.642786 7 1 0 -2.229710 -1.452657 2.490916 8 1 0 -0.147475 2.146093 -0.306153 9 6 0 -1.735958 1.753385 1.163169 10 1 0 -1.515271 2.735813 1.623235 11 1 0 -2.643305 1.910772 0.531003 12 6 0 -2.054478 0.729105 2.269080 13 1 0 -3.124622 0.816455 2.550709 14 1 0 -1.476002 0.976799 3.185392 15 6 0 -5.471296 1.003836 0.942728 16 6 0 -4.368447 0.289359 -0.933374 17 6 0 -4.884125 -0.801214 -0.338513 18 1 0 -6.475050 1.441936 0.880066 19 1 0 -3.775608 0.496961 -1.797754 20 1 0 -4.894001 -1.853582 -0.518378 21 1 0 -4.889461 1.228955 1.849003 22 8 0 -5.591646 -0.443270 0.820236 23 8 0 -4.699929 1.449054 -0.212129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463948 0.000000 3 C 2.439124 1.341918 0.000000 4 C 1.342216 2.438888 2.839427 0.000000 5 H 1.086982 2.183688 3.384300 2.131953 0.000000 6 H 2.183794 1.087064 2.131315 3.384928 2.455581 7 H 3.445457 2.130960 1.087130 3.925123 4.301297 8 H 2.131198 3.445442 3.924978 1.087369 2.504578 9 C 2.490009 2.889016 2.549427 1.500192 3.493495 10 H 3.322653 3.851622 3.443465 2.149834 4.231484 11 H 3.066039 3.417113 3.070901 2.126821 4.012790 12 C 2.890817 2.491493 1.501856 2.548922 3.966507 13 H 3.848842 3.318933 2.150049 3.441123 4.932731 14 H 3.426324 3.073431 2.126551 3.073297 4.423979 15 C 5.385922 5.003973 4.206526 4.918548 6.342974 16 C 4.276713 4.142952 3.981032 4.078798 4.979988 17 C 4.754614 4.192923 3.856535 4.816265 5.484279 18 H 6.438483 6.099058 5.290826 5.896476 7.380090 19 H 4.056504 4.228798 4.377528 3.866325 4.580741 20 H 5.081404 4.340346 4.136582 5.398641 5.694489 21 H 5.101385 4.677987 3.688663 4.564687 6.137774 22 O 5.428141 4.740581 4.005883 5.319298 6.311853 23 O 4.691203 4.666731 4.214660 4.116074 5.542508 6 7 8 9 10 6 H 0.000000 7 H 2.503866 0.000000 8 H 4.302398 5.011018 0.000000 9 C 3.965285 3.505055 2.199183 0.000000 10 H 4.935656 4.336655 2.437452 1.107035 0.000000 11 H 4.414977 3.914713 2.642985 1.116997 1.773731 12 C 3.494839 2.200001 3.503760 1.540663 2.175944 13 H 4.227534 2.439942 4.335089 2.175199 2.670983 14 H 4.019316 2.636784 3.914475 2.181753 2.352872 15 C 5.709034 4.351910 5.586369 3.816172 4.371837 16 C 4.661827 4.397110 4.653759 3.669996 4.545547 17 C 4.524675 3.933951 5.578846 4.323423 5.263857 18 H 6.790465 5.384832 6.476199 4.757745 5.179365 19 H 4.704969 4.958175 4.255333 3.808654 4.671696 20 H 4.413747 4.039187 6.210632 5.080458 6.088092 21 H 5.485091 3.831106 5.288881 3.269553 3.702262 22 O 5.201007 3.887499 6.132908 4.450756 5.231463 23 O 5.409821 4.672084 4.606467 3.281644 3.894401 11 12 13 14 15 11 H 0.000000 12 C 2.182651 0.000000 13 H 2.346999 1.110025 0.000000 14 H 3.046421 1.111582 1.773833 0.000000 15 C 2.998263 3.675504 2.850892 4.581773 0.000000 16 C 2.783792 3.975367 3.736812 5.079670 2.290527 17 C 3.623838 4.141053 3.749707 5.214839 2.290099 18 H 3.876070 4.688171 3.795739 5.524614 1.096987 19 H 2.950268 4.422139 4.408513 5.509100 3.262288 20 H 4.509678 4.743742 4.436112 5.780284 3.260819 21 H 2.692065 2.909200 1.943502 3.674400 1.100248 22 O 3.783899 3.998147 3.266137 4.954704 1.457260 23 O 2.234980 3.697721 3.242691 4.707429 1.458397 16 17 18 19 20 16 C 0.000000 17 C 1.345040 0.000000 18 H 3.009115 3.007939 0.000000 19 H 1.068508 2.245763 3.917995 0.000000 20 H 2.245133 1.067674 3.913541 2.900458 0.000000 21 H 2.982603 2.984433 1.870372 3.882695 3.886714 22 O 2.260113 1.404069 2.082783 3.322033 2.065811 23 O 1.405336 2.261329 2.084225 2.067621 3.322478 21 22 23 21 H 0.000000 22 O 2.085129 0.000000 23 O 2.081498 2.332773 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.643847 0.345020 -0.941322 2 6 0 -2.110891 1.385581 -0.060224 3 6 0 -1.422810 1.060825 1.045136 4 6 0 -2.300039 -0.940751 -0.767737 5 1 0 -3.325923 0.664295 -1.725137 6 1 0 -2.302842 2.417453 -0.343248 7 1 0 -1.025163 1.811821 1.723173 8 1 0 -2.678385 -1.734222 -1.407760 9 6 0 -1.335007 -1.374424 0.295850 10 1 0 -1.633707 -2.359197 0.703928 11 1 0 -0.341637 -1.535003 -0.189035 12 6 0 -1.183549 -0.365432 1.450249 13 1 0 -0.171272 -0.467422 1.894149 14 1 0 -1.900104 -0.616479 2.262124 15 6 0 2.395678 -0.663370 0.669420 16 6 0 1.605521 0.082895 -1.346827 17 6 0 2.032032 1.161426 -0.665658 18 1 0 3.392881 -1.111705 0.758654 19 1 0 1.152891 -0.109075 -2.295501 20 1 0 2.079443 2.215468 -0.828988 21 1 0 1.677578 -0.891702 1.471131 22 8 0 2.546860 0.783552 0.584771 23 8 0 1.809853 -1.087910 -0.596872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8158354 0.6770863 0.6545912 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.3312526170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004031 0.002392 0.000601 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585628136161E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9984 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 0.000038664 -0.000033634 -0.000029123 2 6 0.000208661 -0.000016797 -0.000032237 3 6 -0.000242639 0.000324105 0.000126226 4 6 -0.000021435 0.000098645 0.000040309 5 1 0.000004204 0.000001961 -0.000007606 6 1 -0.000003233 -0.000006210 -0.000009222 7 1 -0.000271022 -0.000100008 -0.000036048 8 1 0.000014854 0.000014116 0.000011271 9 6 -0.000007375 -0.000015611 -0.000031138 10 1 -0.000064835 0.000020366 0.000007648 11 1 -0.000019310 -0.000090810 -0.000030397 12 6 0.000131933 -0.000133808 0.000004288 13 1 0.000126905 0.000012153 -0.000110534 14 1 0.000065952 -0.000003454 -0.000029710 15 6 -0.000132812 0.000119916 -0.000135577 16 6 -0.000075638 -0.000216983 -0.000291183 17 6 0.000087404 0.000740803 0.000084525 18 1 -0.000016827 0.000048064 -0.000021605 19 1 0.000034046 -0.000022558 0.000006317 20 1 0.000106996 -0.000278824 -0.000038982 21 1 0.000017639 -0.000324682 0.000323783 22 8 -0.000078537 -0.000024289 0.000311526 23 8 0.000096405 -0.000112462 -0.000112531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740803 RMS 0.000152566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286690 RMS 0.000071294 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00111 0.00002 0.00089 0.00374 0.00524 Eigenvalues --- 0.00714 0.00820 0.00893 0.01120 0.01438 Eigenvalues --- 0.01574 0.01649 0.01831 0.01989 0.02154 Eigenvalues --- 0.02434 0.02593 0.02687 0.03269 0.03353 Eigenvalues --- 0.03413 0.03796 0.03976 0.04749 0.05487 Eigenvalues --- 0.05580 0.05806 0.06335 0.07155 0.07704 Eigenvalues --- 0.08166 0.08711 0.09799 0.10435 0.10702 Eigenvalues --- 0.10977 0.13018 0.14310 0.14946 0.20793 Eigenvalues --- 0.22593 0.23245 0.23594 0.23954 0.24372 Eigenvalues --- 0.24738 0.24998 0.25277 0.25713 0.26471 Eigenvalues --- 0.27336 0.27376 0.28055 0.31469 0.31790 Eigenvalues --- 0.32782 0.34860 0.38424 0.39707 0.42022 Eigenvalues --- 0.64346 0.65133 0.71325 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.81009 0.21376 0.18471 -0.17899 -0.16474 D66 D61 R12 D65 D53 1 0.16349 0.15857 0.14639 0.13735 -0.08918 RFO step: Lambda0=1.163014539D-07 Lambda=-9.81390454D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871162 RMS(Int)= 0.00003216 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76646 0.00005 0.00000 0.00015 0.00015 2.76661 R2 2.53642 0.00006 0.00000 0.00004 0.00004 2.53647 R3 2.05410 0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.53586 0.00020 0.00000 0.00019 0.00019 2.53605 R5 2.05425 0.00001 0.00000 -0.00005 -0.00005 2.05420 R6 2.05438 0.00017 0.00000 0.00038 0.00037 2.05475 R7 2.83810 -0.00028 0.00000 -0.00040 -0.00040 2.83769 R8 7.28780 0.00005 0.00000 -0.05511 -0.05512 7.23268 R9 2.05483 0.00001 0.00000 -0.00004 -0.00004 2.05479 R10 2.83495 -0.00003 0.00000 -0.00002 -0.00002 2.83494 R11 7.43409 -0.00004 0.00000 -0.05874 -0.05874 7.37535 R12 7.63296 -0.00007 0.00000 -0.07667 -0.07666 7.55629 R13 2.09199 0.00001 0.00000 -0.00005 -0.00005 2.09195 R14 2.11082 0.00002 0.00000 -0.00002 -0.00002 2.11080 R15 2.91143 -0.00004 0.00000 0.00000 0.00000 2.91143 R16 2.09764 -0.00012 0.00000 -0.00047 -0.00046 2.09718 R17 2.10059 0.00001 0.00000 -0.00004 -0.00004 2.10054 R18 3.67269 -0.00004 0.00000 -0.00030 -0.00029 3.67239 R19 2.07301 0.00004 0.00000 0.00002 0.00002 2.07302 R20 2.07917 0.00015 0.00000 0.00050 0.00051 2.07967 R21 2.75382 -0.00012 0.00000 0.00006 0.00007 2.75389 R22 2.75597 0.00020 0.00000 0.00053 0.00052 2.75649 R23 2.54176 -0.00019 0.00000 -0.00044 -0.00043 2.54132 R24 2.01919 0.00001 0.00000 -0.00004 -0.00004 2.01915 R25 2.65570 -0.00002 0.00000 0.00044 0.00044 2.65614 R26 2.01761 0.00029 0.00000 0.00087 0.00087 2.01848 R27 2.65331 0.00017 0.00000 -0.00012 -0.00012 2.65318 A1 2.10576 -0.00003 0.00000 0.00000 0.00000 2.10576 A2 2.04167 0.00002 0.00000 0.00001 0.00001 2.04168 A3 2.13573 0.00001 0.00000 -0.00001 -0.00001 2.13573 A4 2.10647 -0.00001 0.00000 -0.00003 -0.00003 2.10644 A5 2.04173 0.00000 0.00000 -0.00003 -0.00002 2.04171 A6 2.13498 0.00001 0.00000 0.00006 0.00006 2.13504 A7 2.13426 0.00004 0.00000 0.00066 0.00064 2.13490 A8 2.13377 -0.00003 0.00000 -0.00055 -0.00054 2.13323 A9 1.65854 0.00006 0.00000 -0.00285 -0.00283 1.65570 A10 2.01476 0.00000 0.00000 -0.00010 -0.00008 2.01468 A11 1.57251 0.00002 0.00000 0.00555 0.00554 1.57805 A12 2.13386 0.00002 0.00000 0.00011 0.00011 2.13397 A13 2.13339 -0.00003 0.00000 -0.00031 -0.00031 2.13309 A14 2.01548 0.00001 0.00000 0.00020 0.00020 2.01568 A15 1.52688 0.00006 0.00000 0.00047 0.00043 1.52731 A16 1.92296 -0.00001 0.00000 0.00035 0.00035 1.92331 A17 1.88165 0.00002 0.00000 0.00025 0.00025 1.88190 A18 1.98793 0.00002 0.00000 -0.00050 -0.00050 1.98742 A19 1.84636 0.00002 0.00000 0.00015 0.00015 1.84651 A20 1.91017 -0.00001 0.00000 0.00005 0.00005 1.91022 A21 1.90920 -0.00004 0.00000 -0.00025 -0.00025 1.90895 A22 1.98686 0.00006 0.00000 -0.00011 -0.00011 1.98675 A23 1.91815 -0.00006 0.00000 -0.00079 -0.00079 1.91736 A24 1.88472 0.00000 0.00000 0.00034 0.00034 1.88507 A25 1.90616 -0.00001 0.00000 -0.00012 -0.00011 1.90605 A26 1.91345 -0.00001 0.00000 0.00005 0.00005 1.91350 A27 1.84942 0.00001 0.00000 0.00069 0.00069 1.85010 A28 2.49900 0.00008 0.00000 0.00146 0.00146 2.50046 A29 2.03668 0.00003 0.00000 0.00010 0.00011 2.03679 A30 1.89253 0.00002 0.00000 0.00045 0.00044 1.89297 A31 1.89316 0.00000 0.00000 -0.00033 -0.00032 1.89284 A32 1.89240 -0.00012 0.00000 -0.00148 -0.00147 1.89094 A33 1.88609 0.00007 0.00000 0.00125 0.00122 1.88732 A34 1.85487 -0.00001 0.00000 0.00001 0.00001 1.85489 A35 2.38623 0.00004 0.00000 0.00045 0.00044 2.38667 A36 1.93016 -0.00012 0.00000 -0.00089 -0.00088 1.92928 A37 1.96678 0.00008 0.00000 0.00043 0.00043 1.96720 A38 1.49038 0.00009 0.00000 0.00994 0.00995 1.50033 A39 1.70459 -0.00004 0.00000 -0.01074 -0.01074 1.69385 A40 1.49712 -0.00004 0.00000 0.00022 0.00020 1.49732 A41 1.76569 0.00012 0.00000 0.01187 0.01189 1.77758 A42 1.35785 -0.00007 0.00000 -0.00240 -0.00243 1.35542 A43 2.38653 -0.00014 0.00000 -0.00173 -0.00172 2.38481 A44 1.92995 0.00020 0.00000 0.00122 0.00121 1.93116 A45 1.96671 -0.00005 0.00000 0.00052 0.00051 1.96721 A46 2.39525 0.00003 0.00000 -0.00712 -0.00713 2.38812 A47 1.85554 -0.00012 0.00000 -0.00057 -0.00057 1.85497 A48 1.85380 0.00006 0.00000 0.00030 0.00029 1.85409 D1 -0.16346 0.00000 0.00000 -0.00110 -0.00110 -0.16456 D2 2.98203 -0.00002 0.00000 -0.00155 -0.00155 2.98048 D3 2.97129 0.00001 0.00000 -0.00072 -0.00072 2.97057 D4 -0.16641 0.00000 0.00000 -0.00117 -0.00117 -0.16758 D5 -3.13926 0.00001 0.00000 0.00042 0.00042 -3.13884 D6 -0.03124 0.00002 0.00000 0.00059 0.00059 -0.03064 D7 0.00956 0.00000 0.00000 0.00002 0.00001 0.00957 D8 3.11758 0.00000 0.00000 0.00019 0.00019 3.11777 D9 -3.12949 -0.00002 0.00000 -0.00136 -0.00136 -3.13086 D10 -0.01910 -0.00004 0.00000 -0.00088 -0.00087 -0.01998 D11 1.60928 0.00001 0.00000 0.00384 0.00383 1.61311 D12 0.00799 -0.00001 0.00000 -0.00089 -0.00089 0.00710 D13 3.11838 -0.00003 0.00000 -0.00040 -0.00040 3.11798 D14 -1.53642 0.00003 0.00000 0.00431 0.00431 -1.53212 D15 -1.41976 0.00001 0.00000 0.00892 0.00893 -1.41083 D16 1.75106 0.00003 0.00000 0.00848 0.00848 1.75954 D17 0.35674 0.00008 0.00000 0.00309 0.00309 0.35984 D18 2.50111 0.00006 0.00000 0.00226 0.00227 2.50338 D19 -1.77224 0.00004 0.00000 0.00285 0.00285 -1.76939 D20 -2.81406 0.00006 0.00000 0.00356 0.00356 -2.81050 D21 -0.66969 0.00004 0.00000 0.00273 0.00274 -0.66696 D22 1.34014 0.00003 0.00000 0.00332 0.00332 1.34346 D23 -1.31895 0.00000 0.00000 0.00298 0.00298 -1.31597 D24 0.82542 -0.00002 0.00000 0.00215 0.00215 0.82757 D25 2.83525 -0.00003 0.00000 0.00274 0.00273 2.83798 D26 -1.17954 0.00014 0.00000 -0.00564 -0.00561 -1.18515 D27 1.20422 0.00000 0.00000 -0.00656 -0.00655 1.19767 D28 -3.11810 -0.00005 0.00000 -0.00574 -0.00573 -3.12383 D29 0.95685 0.00011 0.00000 -0.00577 -0.00575 0.95111 D30 -2.94257 -0.00002 0.00000 -0.00669 -0.00669 -2.94926 D31 -0.98171 -0.00008 0.00000 -0.00588 -0.00587 -0.98758 D32 2.52277 0.00000 0.00000 0.00156 0.00156 2.52433 D33 -1.75338 0.00003 0.00000 0.00206 0.00206 -1.75132 D34 0.36868 0.00001 0.00000 0.00159 0.00159 0.37028 D35 -0.65027 0.00000 0.00000 0.00173 0.00173 -0.64855 D36 1.35676 0.00003 0.00000 0.00223 0.00223 1.35899 D37 -2.80436 0.00001 0.00000 0.00176 0.00176 -2.80260 D38 2.22577 -0.00003 0.00000 -0.00932 -0.00934 2.21643 D39 -0.50471 -0.00008 0.00000 -0.00337 -0.00337 -0.50808 D40 -2.65562 -0.00004 0.00000 -0.00218 -0.00218 -2.65780 D41 1.60833 -0.00004 0.00000 -0.00297 -0.00297 1.60536 D42 -2.66572 -0.00008 0.00000 -0.00351 -0.00351 -2.66923 D43 1.46656 -0.00003 0.00000 -0.00232 -0.00232 1.46424 D44 -0.55268 -0.00004 0.00000 -0.00311 -0.00311 -0.55579 D45 1.60201 -0.00007 0.00000 -0.00358 -0.00358 1.59844 D46 -0.54890 -0.00003 0.00000 -0.00239 -0.00238 -0.55128 D47 -2.56814 -0.00003 0.00000 -0.00317 -0.00317 -2.57131 D48 -1.61988 -0.00006 0.00000 0.00809 0.00809 -1.61179 D49 0.57134 -0.00003 0.00000 0.00733 0.00733 0.57866 D50 2.63117 -0.00003 0.00000 0.00770 0.00771 2.63888 D51 0.73070 -0.00001 0.00000 -0.00407 -0.00406 0.72664 D52 -3.12193 0.00007 0.00000 -0.00837 -0.00835 -3.13028 D53 1.01933 0.00011 0.00000 -0.00783 -0.00782 1.01151 D54 -0.98427 0.00015 0.00000 -0.00773 -0.00771 -0.99198 D55 2.05884 0.00001 0.00000 -0.00134 -0.00133 2.05751 D56 -1.99730 -0.00002 0.00000 -0.00191 -0.00189 -1.99919 D57 0.02663 0.00000 0.00000 -0.00118 -0.00118 0.02545 D58 -2.05953 -0.00001 0.00000 0.00212 0.00212 -2.05741 D59 2.00043 -0.00010 0.00000 0.00137 0.00137 2.00181 D60 -0.02774 0.00001 0.00000 0.00248 0.00248 -0.02527 D61 1.67072 0.00002 0.00000 -0.00350 -0.00350 1.66722 D62 1.71799 -0.00001 0.00000 -0.00130 -0.00128 1.71671 D63 -0.00994 -0.00002 0.00000 0.00170 0.00169 -0.00824 D64 3.13216 -0.00002 0.00000 0.00043 0.00042 3.13258 D65 -1.46346 0.00006 0.00000 -0.00159 -0.00159 -1.46505 D66 -1.41619 0.00004 0.00000 0.00062 0.00063 -1.41556 D67 3.13907 0.00002 0.00000 0.00361 0.00361 -3.14051 D68 -0.00202 0.00003 0.00000 0.00234 0.00234 0.00031 D69 0.01899 -0.00003 0.00000 -0.00300 -0.00300 0.01600 D70 -3.11709 0.00001 0.00000 -0.00159 -0.00158 -3.11867 D71 1.44095 0.00004 0.00000 0.00997 0.00998 1.45093 D72 1.68579 0.00005 0.00000 0.01113 0.01115 1.69693 D73 -0.01585 -0.00002 0.00000 -0.00066 -0.00066 -0.01650 D74 3.12612 -0.00002 0.00000 -0.00160 -0.00160 3.12452 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.059738 0.001800 NO RMS Displacement 0.008707 0.001200 NO Predicted change in Energy=-4.919529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237544 0.057873 0.125246 2 6 0 -0.894882 -0.996427 0.899667 3 6 0 -1.749528 -0.689012 1.887641 4 6 0 -0.613599 1.339570 0.257326 5 1 0 0.561257 -0.248048 -0.545457 6 1 0 -0.654553 -2.023649 0.637554 7 1 0 -2.244725 -1.450126 2.485775 8 1 0 -0.145429 2.142951 -0.306344 9 6 0 -1.736439 1.754508 1.161542 10 1 0 -1.513741 2.736463 1.621587 11 1 0 -2.643519 1.913560 0.529431 12 6 0 -2.057172 0.730870 2.267403 13 1 0 -3.126349 0.822155 2.550498 14 1 0 -1.475849 0.975403 3.182736 15 6 0 -5.471033 1.001338 0.944992 16 6 0 -4.361516 0.294182 -0.930756 17 6 0 -4.865327 -0.799704 -0.332338 18 1 0 -6.478973 1.429430 0.880235 19 1 0 -3.771549 0.505787 -1.796102 20 1 0 -4.862389 -1.852959 -0.509973 21 1 0 -4.892744 1.233046 1.852200 22 8 0 -5.576426 -0.447247 0.825824 23 8 0 -4.703009 1.451808 -0.210405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464025 0.000000 3 C 2.439256 1.342020 0.000000 4 C 1.342240 2.438976 2.839614 0.000000 5 H 1.086974 2.183757 3.384397 2.131965 0.000000 6 H 2.183825 1.087035 2.131418 3.384891 2.455701 7 H 3.446003 2.131586 1.087326 3.925424 4.301963 8 H 2.131268 3.445553 3.925140 1.087350 2.504687 9 C 2.489812 2.888675 2.549154 1.500183 3.493348 10 H 3.323035 3.852094 3.443873 2.150064 4.231903 11 H 3.065233 3.415089 3.068767 2.126989 4.012296 12 C 2.890122 2.491019 1.501642 2.548495 3.965681 13 H 3.848528 3.318423 2.149102 3.440969 4.932414 14 H 3.423960 3.072139 2.126605 3.071500 4.421091 15 C 5.380662 4.993424 4.194696 4.917515 6.338054 16 C 4.263581 4.127187 3.966423 4.068324 4.967510 17 C 4.728762 4.161847 3.827370 4.795976 5.458713 18 H 6.434797 6.088287 5.279234 5.899043 7.376406 19 H 4.047394 4.218890 4.368762 3.858032 4.572263 20 H 5.044202 4.296725 4.097954 5.369656 5.656230 21 H 5.102380 4.675550 3.684476 4.567937 6.139097 22 O 5.408292 4.714224 3.978826 5.305239 6.292157 23 O 4.689999 4.661325 4.208082 4.117602 5.542045 6 7 8 9 10 6 H 0.000000 7 H 2.504694 0.000000 8 H 4.302407 5.011305 0.000000 9 C 3.964784 3.504516 2.199292 0.000000 10 H 4.936111 4.336898 2.437510 1.107010 0.000000 11 H 4.412401 3.911610 2.644163 1.116985 1.773802 12 C 3.494441 2.199910 3.503271 1.540661 2.175960 13 H 4.227024 2.438178 4.334966 2.174933 2.669823 14 H 4.018307 2.638203 3.912398 2.181774 2.353710 15 C 5.695924 4.335061 5.588486 3.815934 4.373626 16 C 4.644730 4.381335 4.645775 3.660778 4.537512 17 C 4.491030 3.902866 5.562133 4.306462 5.249327 18 H 6.775435 5.366420 6.483122 4.761979 5.187627 19 H 4.694294 4.948865 4.248344 3.801136 4.664141 20 H 4.364842 3.998618 6.185344 5.057603 6.067932 21 H 5.481212 3.822673 5.293792 3.272796 3.705550 22 O 5.171588 3.855054 6.122635 4.439137 5.222515 23 O 5.402576 4.661949 4.610685 3.282439 3.895891 11 12 13 14 15 11 H 0.000000 12 C 2.182454 0.000000 13 H 2.347125 1.109782 0.000000 14 H 3.046902 1.111560 1.774080 0.000000 15 C 2.999945 3.671018 2.847332 4.579265 0.000000 16 C 2.775976 3.965970 3.731423 5.070695 2.291185 17 C 3.611215 4.121534 3.737006 5.195701 2.289586 18 H 3.881772 4.686635 3.794555 5.526201 1.096996 19 H 2.943192 4.416087 4.405599 5.502691 3.263038 20 H 4.493374 4.717969 4.420017 5.753641 3.261041 21 H 2.696632 2.909474 1.943348 3.675850 1.100516 22 O 3.776665 3.981364 3.254037 4.938998 1.457294 23 O 2.236531 3.695908 3.241127 4.706902 1.458673 16 17 18 19 20 16 C 0.000000 17 C 1.344810 0.000000 18 H 3.008671 3.007196 0.000000 19 H 1.068486 2.245721 3.917403 0.000000 20 H 2.244582 1.068134 3.914090 2.899612 0.000000 21 H 2.984713 2.984130 1.870671 3.885369 3.886414 22 O 2.260817 1.404004 2.083139 3.322702 2.066453 23 O 1.405568 2.260646 2.084238 2.068093 3.322143 21 22 23 21 H 0.000000 22 O 2.084287 0.000000 23 O 2.082834 2.333032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.638805 0.343574 -0.938914 2 6 0 -2.099840 1.385377 -0.062824 3 6 0 -1.410394 1.061991 1.042211 4 6 0 -2.298484 -0.942721 -0.762183 5 1 0 -3.322011 0.662468 -1.721888 6 1 0 -2.288168 2.416896 -0.349438 7 1 0 -1.006924 1.813578 1.716455 8 1 0 -2.680923 -1.737104 -1.398598 9 6 0 -1.332057 -1.375598 0.300449 10 1 0 -1.631339 -2.358856 0.711674 11 1 0 -0.339735 -1.538619 -0.185736 12 6 0 -1.177026 -0.363726 1.451846 13 1 0 -0.165101 -0.467647 1.895495 14 1 0 -1.894589 -0.609634 2.264372 15 6 0 2.397506 -0.657329 0.668967 16 6 0 1.596527 0.075125 -1.348821 17 6 0 2.011282 1.159372 -0.669925 18 1 0 3.399714 -1.094743 0.756417 19 1 0 1.145280 -0.124005 -2.296654 20 1 0 2.044691 2.213948 -0.836248 21 1 0 1.684300 -0.890379 1.474052 22 8 0 2.532278 0.791034 0.580722 23 8 0 1.813041 -1.091321 -0.595065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8154609 0.6809893 0.6579743 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.5903403894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001569 -0.000707 -0.000402 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585703869281E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9984 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 0.000016030 -0.000048812 -0.000014621 2 6 0.000129440 -0.000016667 0.000032108 3 6 -0.000106319 0.000142929 0.000020864 4 6 -0.000002075 0.000082349 0.000046667 5 1 0.000006361 -0.000001865 -0.000003175 6 1 -0.000003525 -0.000008610 -0.000008747 7 1 -0.000168394 -0.000057938 -0.000105774 8 1 0.000014011 0.000011656 0.000011075 9 6 -0.000006128 -0.000027400 -0.000017481 10 1 -0.000057706 0.000018683 -0.000001657 11 1 -0.000004847 -0.000060393 -0.000032859 12 6 0.000102622 -0.000041662 0.000002906 13 1 0.000006978 0.000095246 -0.000015736 14 1 0.000053527 -0.000008077 -0.000022053 15 6 0.000002712 0.000109646 -0.000119720 16 6 -0.000046978 0.000070468 -0.000010712 17 6 0.000035622 0.000061824 -0.000009506 18 1 -0.000002506 0.000024891 -0.000012728 19 1 0.000012230 -0.000006048 0.000022957 20 1 0.000007688 -0.000095279 0.000034244 21 1 0.000007810 -0.000217545 0.000120076 22 8 0.000012638 0.000035590 0.000115458 23 8 -0.000009189 -0.000062987 -0.000031585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217545 RMS 0.000062839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099719 RMS 0.000028943 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00127 0.00004 0.00089 0.00355 0.00520 Eigenvalues --- 0.00714 0.00818 0.00893 0.01104 0.01427 Eigenvalues --- 0.01570 0.01645 0.01830 0.01977 0.02155 Eigenvalues --- 0.02434 0.02594 0.02686 0.03266 0.03352 Eigenvalues --- 0.03408 0.03798 0.03973 0.04749 0.05490 Eigenvalues --- 0.05589 0.05807 0.06329 0.07153 0.07703 Eigenvalues --- 0.08169 0.08710 0.09803 0.10435 0.10703 Eigenvalues --- 0.10978 0.13052 0.14311 0.14947 0.20795 Eigenvalues --- 0.22595 0.23255 0.23602 0.23957 0.24386 Eigenvalues --- 0.24738 0.25003 0.25280 0.25721 0.26471 Eigenvalues --- 0.27341 0.27377 0.28055 0.31473 0.31793 Eigenvalues --- 0.32801 0.34863 0.38426 0.39718 0.42022 Eigenvalues --- 0.64347 0.65141 0.71321 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.80054 0.20209 0.18372 -0.18311 -0.16465 D66 D61 D65 D26 D49 1 0.16365 0.15280 0.13273 -0.10300 0.10158 RFO step: Lambda0=1.761653510D-06 Lambda=-2.45429160D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.02269384 RMS(Int)= 0.00034015 Iteration 2 RMS(Cart)= 0.00035242 RMS(Int)= 0.00005535 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76661 0.00001 0.00000 0.00022 0.00023 2.76684 R2 2.53647 0.00006 0.00000 0.00020 0.00021 2.53667 R3 2.05408 0.00001 0.00000 -0.00003 -0.00003 2.05406 R4 2.53605 0.00008 0.00000 -0.00001 -0.00001 2.53604 R5 2.05420 0.00001 0.00000 -0.00009 -0.00009 2.05411 R6 2.05475 0.00007 0.00000 -0.00053 -0.00058 2.05416 R7 2.83769 -0.00008 0.00000 0.00019 0.00013 2.83782 R8 7.23268 0.00006 0.00000 -0.13899 -0.13904 7.09364 R9 2.05479 0.00001 0.00000 -0.00015 -0.00015 2.05465 R10 2.83494 -0.00002 0.00000 0.00024 0.00024 2.83518 R11 7.37535 -0.00005 0.00000 -0.15286 -0.15289 7.22246 R12 7.55629 -0.00006 0.00000 -0.20341 -0.20342 7.35287 R13 2.09195 0.00000 0.00000 -0.00015 -0.00015 2.09180 R14 2.11080 0.00001 0.00000 -0.00017 -0.00017 2.11062 R15 2.91143 -0.00002 0.00000 0.00000 -0.00001 2.91142 R16 2.09718 0.00000 0.00000 -0.00036 -0.00029 2.09689 R17 2.10054 0.00001 0.00000 -0.00003 -0.00003 2.10051 R18 3.67239 -0.00004 0.00000 0.05543 0.05550 3.72790 R19 2.07302 0.00001 0.00000 0.00012 0.00012 2.07315 R20 2.07967 0.00003 0.00000 -0.00095 -0.00087 2.07881 R21 2.75389 -0.00004 0.00000 0.00009 0.00013 2.75402 R22 2.75649 -0.00001 0.00000 -0.00039 -0.00043 2.75606 R23 2.54132 0.00001 0.00000 -0.00001 0.00003 2.54136 R24 2.01915 -0.00001 0.00000 0.00001 0.00001 2.01915 R25 2.65614 -0.00005 0.00000 -0.00026 -0.00025 2.65589 R26 2.01848 0.00010 0.00000 -0.00019 -0.00018 2.01831 R27 2.65318 0.00004 0.00000 -0.00022 -0.00020 2.65298 A1 2.10576 -0.00002 0.00000 -0.00018 -0.00019 2.10557 A2 2.04168 0.00001 0.00000 0.00003 0.00003 2.04171 A3 2.13573 0.00001 0.00000 0.00015 0.00015 2.13588 A4 2.10644 -0.00001 0.00000 -0.00042 -0.00044 2.10600 A5 2.04171 0.00000 0.00000 0.00014 0.00015 2.04186 A6 2.13504 0.00000 0.00000 0.00028 0.00029 2.13533 A7 2.13490 0.00000 0.00000 -0.00084 -0.00094 2.13396 A8 2.13323 -0.00001 0.00000 -0.00066 -0.00064 2.13259 A9 1.65570 0.00007 0.00000 -0.00650 -0.00638 1.64932 A10 2.01468 0.00001 0.00000 0.00150 0.00158 2.01627 A11 1.57805 0.00001 0.00000 0.01659 0.01645 1.59450 A12 2.13397 0.00001 0.00000 0.00033 0.00034 2.13431 A13 2.13309 -0.00001 0.00000 -0.00094 -0.00095 2.13214 A14 2.01568 0.00000 0.00000 0.00061 0.00062 2.01630 A15 1.52731 0.00006 0.00000 0.00490 0.00475 1.53207 A16 1.92331 0.00000 0.00000 0.00104 0.00105 1.92436 A17 1.88190 0.00001 0.00000 0.00050 0.00050 1.88240 A18 1.98742 0.00001 0.00000 -0.00151 -0.00153 1.98589 A19 1.84651 0.00001 0.00000 -0.00011 -0.00011 1.84640 A20 1.91022 -0.00001 0.00000 0.00032 0.00032 1.91054 A21 1.90895 -0.00001 0.00000 -0.00016 -0.00014 1.90881 A22 1.98675 0.00002 0.00000 -0.00160 -0.00162 1.98513 A23 1.91736 -0.00003 0.00000 0.00035 0.00034 1.91770 A24 1.88507 0.00001 0.00000 0.00033 0.00035 1.88541 A25 1.90605 0.00000 0.00000 0.00024 0.00024 1.90629 A26 1.91350 -0.00001 0.00000 0.00006 0.00006 1.91355 A27 1.85010 0.00000 0.00000 0.00078 0.00081 1.85091 A28 2.50046 0.00005 0.00000 0.00122 0.00105 2.50151 A29 2.03679 0.00002 0.00000 -0.00016 -0.00017 2.03662 A30 1.89297 0.00001 0.00000 0.00032 0.00024 1.89321 A31 1.89284 -0.00001 0.00000 -0.00049 -0.00044 1.89240 A32 1.89094 -0.00007 0.00000 -0.00185 -0.00168 1.88926 A33 1.88732 0.00002 0.00000 0.00198 0.00187 1.88918 A34 1.85489 0.00002 0.00000 0.00023 0.00021 1.85510 A35 2.38667 0.00000 0.00000 -0.00024 -0.00027 2.38641 A36 1.92928 0.00000 0.00000 0.00011 0.00017 1.92945 A37 1.96720 0.00000 0.00000 0.00013 0.00010 1.96730 A38 1.50033 0.00002 0.00000 0.01589 0.01593 1.51627 A39 1.69385 0.00000 0.00000 -0.02785 -0.02787 1.66598 A40 1.49732 -0.00002 0.00000 0.01224 0.01220 1.50952 A41 1.77758 0.00003 0.00000 0.02096 0.02108 1.79866 A42 1.35542 -0.00003 0.00000 0.00715 0.00699 1.36241 A43 2.38481 0.00001 0.00000 0.00055 0.00059 2.38541 A44 1.93116 -0.00001 0.00000 0.00002 -0.00008 1.93108 A45 1.96721 0.00000 0.00000 -0.00058 -0.00053 1.96669 A46 2.38812 0.00003 0.00000 -0.02701 -0.02694 2.36119 A47 1.85497 -0.00002 0.00000 -0.00020 -0.00014 1.85483 A48 1.85409 0.00001 0.00000 -0.00010 -0.00011 1.85398 D1 -0.16456 -0.00001 0.00000 -0.00411 -0.00413 -0.16869 D2 2.98048 -0.00001 0.00000 -0.00418 -0.00420 2.97628 D3 2.97057 0.00000 0.00000 -0.00446 -0.00447 2.96610 D4 -0.16758 0.00000 0.00000 -0.00453 -0.00454 -0.17212 D5 -3.13884 0.00001 0.00000 -0.00045 -0.00045 -3.13929 D6 -0.03064 0.00001 0.00000 -0.00031 -0.00031 -0.03096 D7 0.00957 0.00000 0.00000 -0.00008 -0.00009 0.00948 D8 3.11777 0.00000 0.00000 0.00006 0.00004 3.11781 D9 -3.13086 -0.00001 0.00000 -0.00030 -0.00031 -3.13117 D10 -0.01998 -0.00002 0.00000 -0.00030 -0.00027 -0.02025 D11 1.61311 0.00003 0.00000 0.01519 0.01514 1.62825 D12 0.00710 0.00000 0.00000 -0.00023 -0.00024 0.00687 D13 3.11798 -0.00002 0.00000 -0.00022 -0.00019 3.11778 D14 -1.53212 0.00003 0.00000 0.01527 0.01521 -1.51690 D15 -1.41083 -0.00003 0.00000 0.02179 0.02179 -1.38904 D16 1.75954 -0.00001 0.00000 0.02182 0.02178 1.78132 D17 0.35984 0.00006 0.00000 0.00814 0.00813 0.36797 D18 2.50338 0.00005 0.00000 0.00758 0.00754 2.51092 D19 -1.76939 0.00004 0.00000 0.00887 0.00887 -1.76052 D20 -2.81050 0.00004 0.00000 0.00811 0.00813 -2.80237 D21 -0.66696 0.00003 0.00000 0.00755 0.00754 -0.65942 D22 1.34346 0.00003 0.00000 0.00884 0.00887 1.35233 D23 -1.31597 -0.00003 0.00000 0.00537 0.00529 -1.31068 D24 0.82757 -0.00003 0.00000 0.00481 0.00470 0.83227 D25 2.83798 -0.00004 0.00000 0.00610 0.00604 2.84402 D26 -1.18515 -0.00001 0.00000 -0.01212 -0.01198 -1.19713 D27 1.19767 0.00001 0.00000 -0.01066 -0.01059 1.18708 D28 -3.12383 0.00000 0.00000 -0.00918 -0.00924 -3.13307 D29 0.95111 -0.00001 0.00000 -0.01144 -0.01131 0.93979 D30 -2.94926 0.00000 0.00000 -0.00998 -0.00992 -2.95918 D31 -0.98758 -0.00001 0.00000 -0.00850 -0.00857 -0.99614 D32 2.52433 0.00001 0.00000 0.00830 0.00831 2.53264 D33 -1.75132 0.00002 0.00000 0.00900 0.00901 -1.74231 D34 0.37028 0.00002 0.00000 0.00819 0.00820 0.37847 D35 -0.64855 0.00001 0.00000 0.00843 0.00843 -0.64012 D36 1.35899 0.00002 0.00000 0.00913 0.00914 1.36813 D37 -2.80260 0.00002 0.00000 0.00831 0.00832 -2.79428 D38 2.21643 0.00001 0.00000 -0.01564 -0.01576 2.20067 D39 -0.50808 -0.00006 0.00000 -0.01153 -0.01153 -0.51961 D40 -2.65780 -0.00004 0.00000 -0.01103 -0.01101 -2.66881 D41 1.60536 -0.00004 0.00000 -0.01214 -0.01215 1.59321 D42 -2.66923 -0.00005 0.00000 -0.01205 -0.01205 -2.68128 D43 1.46424 -0.00003 0.00000 -0.01155 -0.01153 1.45271 D44 -0.55579 -0.00003 0.00000 -0.01266 -0.01267 -0.56846 D45 1.59844 -0.00005 0.00000 -0.01201 -0.01202 1.58641 D46 -0.55128 -0.00003 0.00000 -0.01152 -0.01150 -0.56278 D47 -2.57131 -0.00003 0.00000 -0.01263 -0.01263 -2.58394 D48 -1.61179 -0.00001 0.00000 0.02738 0.02741 -1.58438 D49 0.57866 -0.00001 0.00000 0.02576 0.02576 0.60442 D50 2.63888 -0.00001 0.00000 0.02639 0.02639 2.66527 D51 0.72664 -0.00003 0.00000 -0.01719 -0.01712 0.70952 D52 -3.13028 0.00003 0.00000 -0.01545 -0.01533 3.13758 D53 1.01151 0.00006 0.00000 -0.01427 -0.01417 0.99734 D54 -0.99198 0.00006 0.00000 -0.01461 -0.01452 -1.00650 D55 2.05751 0.00000 0.00000 -0.00225 -0.00222 2.05528 D56 -1.99919 -0.00001 0.00000 -0.00348 -0.00340 -2.00259 D57 0.02545 0.00000 0.00000 -0.00197 -0.00194 0.02351 D58 -2.05741 -0.00001 0.00000 0.00185 0.00187 -2.05554 D59 2.00181 -0.00005 0.00000 0.00104 0.00112 2.00293 D60 -0.02527 0.00000 0.00000 0.00210 0.00205 -0.02322 D61 1.66722 0.00000 0.00000 -0.01897 -0.01896 1.64826 D62 1.71671 0.00000 0.00000 -0.01471 -0.01462 1.70209 D63 -0.00824 -0.00002 0.00000 0.00478 0.00477 -0.00347 D64 3.13258 -0.00001 0.00000 0.00031 0.00027 3.13285 D65 -1.46505 0.00001 0.00000 -0.01904 -0.01904 -1.48409 D66 -1.41556 0.00002 0.00000 -0.01478 -0.01471 -1.43027 D67 -3.14051 0.00000 0.00000 0.00472 0.00469 -3.13582 D68 0.00031 0.00000 0.00000 0.00024 0.00018 0.00050 D69 0.01600 0.00000 0.00000 -0.00149 -0.00142 0.01458 D70 -3.11867 0.00001 0.00000 -0.00154 -0.00148 -3.12015 D71 1.45093 0.00002 0.00000 0.02292 0.02294 1.47387 D72 1.69693 0.00003 0.00000 0.02628 0.02636 1.72329 D73 -0.01650 0.00000 0.00000 0.00112 0.00114 -0.01537 D74 3.12452 0.00000 0.00000 -0.00221 -0.00221 3.12230 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.138832 0.001800 NO RMS Displacement 0.022758 0.001200 NO Predicted change in Energy=-1.055058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249662 0.051550 0.117585 2 6 0 -0.921292 -0.999525 0.884317 3 6 0 -1.771682 -0.687290 1.874443 4 6 0 -0.611774 1.336728 0.255771 5 1 0 0.547856 -0.259672 -0.552181 6 1 0 -0.695007 -2.027951 0.614735 7 1 0 -2.276980 -1.446198 2.466336 8 1 0 -0.132934 2.138183 -0.301493 9 6 0 -1.733179 1.757802 1.159146 10 1 0 -1.506502 2.738374 1.620008 11 1 0 -2.639243 1.921309 0.526879 12 6 0 -2.058884 0.734366 2.263733 13 1 0 -3.124617 0.837835 2.554900 14 1 0 -1.467213 0.967607 3.175354 15 6 0 -5.484129 0.997288 0.944531 16 6 0 -4.339691 0.301942 -0.914104 17 6 0 -4.821774 -0.799064 -0.310829 18 1 0 -6.501758 1.399351 0.865024 19 1 0 -3.747516 0.520599 -1.776187 20 1 0 -4.788922 -1.853571 -0.477108 21 1 0 -4.922851 1.249980 1.856255 22 8 0 -5.551617 -0.454602 0.837912 23 8 0 -4.715667 1.456732 -0.206746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464146 0.000000 3 C 2.439053 1.342014 0.000000 4 C 1.342350 2.439047 2.839389 0.000000 5 H 1.086959 2.183874 3.384024 2.132141 0.000000 6 H 2.183992 1.086987 2.131540 3.384797 2.456260 7 H 3.445272 2.130772 1.087017 3.924816 4.301045 8 H 2.131498 3.445702 3.924727 1.087272 2.505200 9 C 2.489371 2.887480 2.547863 1.500312 3.493131 10 H 3.325047 3.854295 3.445320 2.150880 4.234037 11 H 3.061637 3.407402 3.061598 2.127408 4.009819 12 C 2.888854 2.490638 1.501712 2.547328 3.963910 13 H 3.850210 3.319846 2.149294 3.442276 4.934119 14 H 3.416365 3.068630 2.126913 3.064635 4.411490 15 C 5.383114 4.981001 4.181484 4.932490 6.340737 16 C 4.225567 4.075977 3.917811 4.041875 4.933002 17 C 4.670256 4.084399 3.753794 4.754655 5.402048 18 H 6.439250 6.074256 5.267506 5.921741 7.379559 19 H 4.005167 4.168525 4.323195 3.824631 4.534009 20 H 4.958632 4.188250 3.999218 5.306947 5.570220 21 H 5.128148 4.692271 3.699083 4.599397 6.165083 22 O 5.374550 4.662510 3.926379 5.286757 6.258908 23 O 4.693073 4.649828 4.194667 4.131617 5.547076 6 7 8 9 10 6 H 0.000000 7 H 2.503897 0.000000 8 H 4.302566 5.010548 0.000000 9 C 3.963094 3.502867 2.199759 0.000000 10 H 4.938314 4.338265 2.437023 1.106931 0.000000 11 H 4.402775 3.902926 2.648551 1.116893 1.773592 12 C 3.494245 2.200789 3.501481 1.540655 2.176133 13 H 4.228472 2.437855 4.335903 2.174987 2.665402 14 H 4.015775 2.642893 3.903718 2.181798 2.357172 15 C 5.674199 4.309562 5.611551 3.833285 4.394220 16 C 4.587970 4.328758 4.630753 3.634804 4.514962 17 C 4.404206 3.821963 5.532877 4.270575 5.218489 18 H 6.747400 5.339485 6.516790 4.791069 5.226430 19 H 4.639982 4.902017 4.225695 3.768873 4.634092 20 H 4.240598 3.890973 6.135402 5.005688 6.021473 21 H 5.491891 3.826514 5.328046 3.304217 3.733975 22 O 5.109979 3.789231 6.114156 4.424748 5.212459 23 O 5.383638 4.638918 4.634091 3.294168 3.908757 11 12 13 14 15 11 H 0.000000 12 C 2.182273 0.000000 13 H 2.349973 1.109627 0.000000 14 H 3.049200 1.111543 1.774483 0.000000 15 C 3.020202 3.679909 2.861121 4.594896 0.000000 16 C 2.755050 3.935444 3.714509 5.041617 2.290801 17 C 3.586868 4.075946 3.711089 5.150503 2.289438 18 H 3.912263 4.705074 3.817861 5.556138 1.097062 19 H 2.914510 4.383849 4.387136 5.469676 3.262724 20 H 4.458567 4.654324 4.382539 5.686236 3.260639 21 H 2.726313 2.938401 1.972717 3.709607 1.100058 22 O 3.771420 3.955476 3.241723 4.916164 1.457364 23 O 2.250683 3.699132 3.246716 4.714902 1.458445 16 17 18 19 20 16 C 0.000000 17 C 1.344828 0.000000 18 H 3.007347 3.006328 0.000000 19 H 1.068489 2.245622 3.915872 0.000000 20 H 2.244774 1.068041 3.913646 2.899796 0.000000 21 H 2.985588 2.984133 1.870240 3.886906 3.885170 22 O 2.260682 1.403898 2.083422 3.322546 2.065936 23 O 1.405437 2.260687 2.083771 2.068044 3.322133 21 22 23 21 H 0.000000 22 O 2.082780 0.000000 23 O 2.083661 2.333092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.631006 0.347006 -0.928791 2 6 0 -2.072430 1.385912 -0.061385 3 6 0 -1.380256 1.058229 1.040668 4 6 0 -2.302889 -0.942364 -0.750562 5 1 0 -3.318303 0.670612 -1.706211 6 1 0 -2.248683 2.418432 -0.351864 7 1 0 -0.962477 1.807861 1.707839 8 1 0 -2.699942 -1.735053 -1.379971 9 6 0 -1.330664 -1.380540 0.304766 10 1 0 -1.630321 -2.362808 0.717865 11 1 0 -0.342256 -1.546808 -0.188039 12 6 0 -1.164393 -0.368997 1.454875 13 1 0 -0.154275 -0.484129 1.899484 14 1 0 -1.886161 -0.604464 2.266747 15 6 0 2.416300 -0.651085 0.654381 16 6 0 1.564684 0.069307 -1.346507 17 6 0 1.960362 1.161124 -0.668322 18 1 0 3.431474 -1.061358 0.722509 19 1 0 1.104983 -0.137158 -2.288694 20 1 0 1.960316 2.217194 -0.827787 21 1 0 1.724429 -0.906268 1.470667 22 8 0 2.509610 0.800979 0.572465 23 8 0 1.823260 -1.094431 -0.602125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8182759 0.6884036 0.6637312 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.0798379049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000041 -0.002500 -0.000721 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585815008573E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9984 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 0.000001703 0.000020926 -0.000013880 2 6 0.000213484 0.000054924 -0.000094518 3 6 -0.000020394 0.000131704 -0.000009972 4 6 -0.000002285 0.000008746 0.000050188 5 1 0.000000875 0.000003750 -0.000004913 6 1 0.000009700 -0.000002934 -0.000003643 7 1 -0.000297144 -0.000064761 0.000062381 8 1 0.000002566 0.000005871 0.000002146 9 6 -0.000034099 -0.000035859 -0.000014068 10 1 -0.000022632 0.000005633 0.000000857 11 1 -0.000011730 -0.000036205 0.000002141 12 6 0.000002144 -0.000086276 -0.000063151 13 1 0.000135224 0.000086543 0.000033036 14 1 0.000019621 -0.000022465 -0.000010535 15 6 -0.000130856 0.000032247 0.000017283 16 6 -0.000018199 -0.000100195 -0.000141755 17 6 0.000188818 0.000053950 0.000056247 18 1 -0.000007516 0.000009580 0.000006123 19 1 0.000022210 -0.000010957 0.000014996 20 1 -0.000036480 -0.000126214 -0.000085038 21 1 0.000038565 -0.000018094 0.000068576 22 8 -0.000098906 0.000056891 0.000094347 23 8 0.000045331 0.000033196 0.000033151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297144 RMS 0.000073031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233756 RMS 0.000043689 Search for a saddle point. Step number 45 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 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00121 0.00003 0.00068 0.00196 0.00456 Eigenvalues --- 0.00709 0.00806 0.00890 0.01058 0.01409 Eigenvalues --- 0.01571 0.01635 0.01809 0.01921 0.02155 Eigenvalues --- 0.02435 0.02572 0.02688 0.03241 0.03340 Eigenvalues --- 0.03405 0.03787 0.03958 0.04746 0.05505 Eigenvalues --- 0.05599 0.05805 0.06321 0.07158 0.07703 Eigenvalues --- 0.08170 0.08710 0.09809 0.10435 0.10703 Eigenvalues --- 0.10978 0.13115 0.14312 0.14951 0.20805 Eigenvalues --- 0.22549 0.23275 0.23616 0.23965 0.24409 Eigenvalues --- 0.24738 0.25017 0.25286 0.25726 0.26472 Eigenvalues --- 0.27349 0.27379 0.28055 0.31482 0.31765 Eigenvalues --- 0.32849 0.34872 0.38421 0.39765 0.42017 Eigenvalues --- 0.64326 0.65144 0.71296 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 -0.76794 0.21257 0.19656 -0.19227 0.17998 A40 D61 D65 D49 D50 1 -0.17365 0.16374 0.14715 0.12527 0.12203 RFO step: Lambda0=1.169267747D-08 Lambda=-2.24813627D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.02251762 RMS(Int)= 0.00031916 Iteration 2 RMS(Cart)= 0.00034631 RMS(Int)= 0.00009325 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76684 0.00001 0.00000 0.00052 0.00052 2.76736 R2 2.53667 -0.00001 0.00000 0.00033 0.00032 2.53699 R3 2.05406 0.00000 0.00000 -0.00006 -0.00006 2.05399 R4 2.53604 0.00021 0.00000 0.00030 0.00032 2.53636 R5 2.05411 0.00001 0.00000 -0.00017 -0.00017 2.05394 R6 2.05416 0.00023 0.00000 0.00035 0.00030 2.05447 R7 2.83782 -0.00008 0.00000 -0.00084 -0.00073 2.83710 R8 7.09364 0.00001 0.00000 -0.13362 -0.13368 6.95996 R9 2.05465 0.00000 0.00000 -0.00027 -0.00027 2.05437 R10 2.83518 -0.00003 0.00000 0.00041 0.00040 2.83558 R11 7.22246 -0.00008 0.00000 -0.16570 -0.16586 7.05660 R12 7.35287 0.00002 0.00000 -0.20156 -0.20145 7.15142 R13 2.09180 0.00000 0.00000 -0.00025 -0.00025 2.09154 R14 2.11062 0.00000 0.00000 -0.00032 -0.00032 2.11030 R15 2.91142 -0.00006 0.00000 -0.00038 -0.00039 2.91103 R16 2.09689 -0.00008 0.00000 -0.00259 -0.00244 2.09445 R17 2.10051 0.00000 0.00000 0.00028 0.00028 2.10079 R18 3.72790 0.00002 0.00000 0.03605 0.03621 3.76411 R19 2.07315 0.00001 0.00000 0.00003 0.00003 2.07318 R20 2.07881 0.00008 0.00000 -0.00010 -0.00002 2.07878 R21 2.75402 0.00002 0.00000 0.00185 0.00175 2.75577 R22 2.75606 0.00007 0.00000 -0.00066 -0.00067 2.75539 R23 2.54136 -0.00003 0.00000 0.00055 0.00057 2.54193 R24 2.01915 0.00000 0.00000 0.00000 0.00000 2.01915 R25 2.65589 0.00009 0.00000 -0.00023 -0.00021 2.65568 R26 2.01831 0.00013 0.00000 -0.00023 -0.00026 2.01805 R27 2.65298 0.00017 0.00000 0.00168 0.00158 2.65457 A1 2.10557 -0.00001 0.00000 -0.00030 -0.00032 2.10525 A2 2.04171 0.00001 0.00000 0.00008 0.00009 2.04180 A3 2.13588 0.00000 0.00000 0.00023 0.00024 2.13612 A4 2.10600 -0.00002 0.00000 -0.00079 -0.00078 2.10522 A5 2.04186 0.00000 0.00000 0.00022 0.00022 2.04208 A6 2.13533 0.00002 0.00000 0.00057 0.00056 2.13589 A7 2.13396 0.00010 0.00000 0.00310 0.00291 2.13686 A8 2.13259 -0.00005 0.00000 -0.00241 -0.00250 2.13009 A9 1.64932 0.00004 0.00000 -0.00268 -0.00252 1.64680 A10 2.01627 -0.00006 0.00000 -0.00069 -0.00040 2.01586 A11 1.59450 0.00002 0.00000 0.02151 0.02147 1.61597 A12 2.13431 0.00000 0.00000 0.00066 0.00067 2.13499 A13 2.13214 0.00002 0.00000 -0.00181 -0.00183 2.13031 A14 2.01630 -0.00001 0.00000 0.00116 0.00117 2.01747 A15 1.53207 0.00003 0.00000 0.01111 0.01092 1.54299 A16 1.92436 -0.00002 0.00000 0.00164 0.00162 1.92599 A17 1.88240 0.00003 0.00000 0.00167 0.00171 1.88411 A18 1.98589 0.00002 0.00000 -0.00377 -0.00383 1.98206 A19 1.84640 0.00001 0.00000 0.00009 0.00008 1.84649 A20 1.91054 0.00000 0.00000 0.00065 0.00069 1.91124 A21 1.90881 -0.00003 0.00000 -0.00001 -0.00002 1.90879 A22 1.98513 0.00003 0.00000 -0.00260 -0.00271 1.98242 A23 1.91770 0.00002 0.00000 0.00184 0.00213 1.91982 A24 1.88541 -0.00001 0.00000 -0.00021 -0.00024 1.88517 A25 1.90629 -0.00003 0.00000 0.00210 0.00192 1.90821 A26 1.91355 0.00001 0.00000 -0.00046 -0.00042 1.91314 A27 1.85091 -0.00002 0.00000 -0.00057 -0.00058 1.85033 A28 2.50151 0.00005 0.00000 -0.00929 -0.00953 2.49198 A29 2.03662 0.00001 0.00000 -0.00121 -0.00113 2.03550 A30 1.89321 0.00001 0.00000 -0.00013 -0.00023 1.89298 A31 1.89240 0.00003 0.00000 0.00016 0.00023 1.89264 A32 1.88926 0.00001 0.00000 0.00130 0.00135 1.89061 A33 1.88918 -0.00003 0.00000 0.00045 0.00030 1.88949 A34 1.85510 -0.00003 0.00000 -0.00054 -0.00050 1.85460 A35 2.38641 0.00000 0.00000 -0.00110 -0.00109 2.38531 A36 1.92945 -0.00002 0.00000 0.00161 0.00160 1.93105 A37 1.96730 0.00002 0.00000 -0.00051 -0.00050 1.96679 A38 1.51627 -0.00003 0.00000 0.02014 0.02021 1.53648 A39 1.66598 0.00004 0.00000 -0.02271 -0.02275 1.64323 A40 1.50952 0.00000 0.00000 0.00132 0.00120 1.51072 A41 1.79866 0.00001 0.00000 0.02521 0.02528 1.82395 A42 1.36241 -0.00002 0.00000 -0.00627 -0.00651 1.35591 A43 2.38541 -0.00003 0.00000 0.00071 0.00082 2.38623 A44 1.93108 0.00000 0.00000 -0.00201 -0.00201 1.92907 A45 1.96669 0.00002 0.00000 0.00130 0.00117 1.96786 A46 2.36119 -0.00002 0.00000 -0.01159 -0.01162 2.34957 A47 1.85483 0.00001 0.00000 0.00078 0.00080 1.85563 A48 1.85398 0.00004 0.00000 0.00021 0.00016 1.85414 D1 -0.16869 0.00001 0.00000 -0.00751 -0.00748 -0.17617 D2 2.97628 -0.00001 0.00000 -0.00963 -0.00963 2.96665 D3 2.96610 0.00002 0.00000 -0.00638 -0.00637 2.95974 D4 -0.17212 0.00000 0.00000 -0.00850 -0.00851 -0.18063 D5 -3.13929 0.00001 0.00000 0.00172 0.00170 -3.13759 D6 -0.03096 0.00002 0.00000 0.00219 0.00220 -0.02876 D7 0.00948 0.00000 0.00000 0.00053 0.00052 0.01000 D8 3.11781 0.00001 0.00000 0.00100 0.00102 3.11883 D9 -3.13117 -0.00004 0.00000 -0.00574 -0.00578 -3.13695 D10 -0.02025 -0.00004 0.00000 -0.00561 -0.00562 -0.02587 D11 1.62825 0.00001 0.00000 0.01795 0.01795 1.64620 D12 0.00687 -0.00002 0.00000 -0.00350 -0.00352 0.00334 D13 3.11778 -0.00002 0.00000 -0.00336 -0.00336 3.11443 D14 -1.51690 0.00003 0.00000 0.02019 0.02021 -1.49669 D15 -1.38904 0.00002 0.00000 0.02496 0.02509 -1.36395 D16 1.78132 0.00002 0.00000 0.02488 0.02498 1.80630 D17 0.36797 0.00005 0.00000 0.02196 0.02194 0.38990 D18 2.51092 0.00005 0.00000 0.02423 0.02412 2.53503 D19 -1.76052 0.00003 0.00000 0.02441 0.02442 -1.73610 D20 -2.80237 0.00005 0.00000 0.02215 0.02215 -2.78022 D21 -0.65942 0.00005 0.00000 0.02442 0.02433 -0.63509 D22 1.35233 0.00003 0.00000 0.02460 0.02463 1.37697 D23 -1.31068 -0.00001 0.00000 0.01168 0.01154 -1.29913 D24 0.83227 -0.00001 0.00000 0.01395 0.01372 0.84599 D25 2.84402 -0.00003 0.00000 0.01413 0.01403 2.85805 D26 -1.19713 0.00007 0.00000 -0.01923 -0.01916 -1.21629 D27 1.18708 0.00004 0.00000 -0.01737 -0.01736 1.16973 D28 -3.13307 0.00006 0.00000 -0.01536 -0.01540 3.13472 D29 0.93979 0.00003 0.00000 -0.01954 -0.01946 0.92033 D30 -2.95918 0.00000 0.00000 -0.01768 -0.01766 -2.97684 D31 -0.99614 0.00002 0.00000 -0.01566 -0.01570 -1.01185 D32 2.53264 -0.00001 0.00000 0.01356 0.01352 2.54616 D33 -1.74231 0.00000 0.00000 0.01547 0.01544 -1.72687 D34 0.37847 0.00000 0.00000 0.01420 0.01416 0.39263 D35 -0.64012 0.00000 0.00000 0.01400 0.01398 -0.62613 D36 1.36813 0.00001 0.00000 0.01590 0.01590 1.38403 D37 -2.79428 0.00001 0.00000 0.01464 0.01462 -2.77966 D38 2.20067 -0.00005 0.00000 -0.02490 -0.02504 2.17563 D39 -0.51961 -0.00004 0.00000 -0.02519 -0.02515 -0.54476 D40 -2.66881 -0.00006 0.00000 -0.02732 -0.02745 -2.69626 D41 1.59321 -0.00003 0.00000 -0.02756 -0.02760 1.56561 D42 -2.68128 -0.00002 0.00000 -0.02511 -0.02504 -2.70633 D43 1.45271 -0.00004 0.00000 -0.02725 -0.02735 1.42536 D44 -0.56846 -0.00001 0.00000 -0.02749 -0.02750 -0.59596 D45 1.58641 -0.00001 0.00000 -0.02558 -0.02552 1.56089 D46 -0.56278 -0.00003 0.00000 -0.02772 -0.02782 -0.59061 D47 -2.58394 0.00000 0.00000 -0.02796 -0.02798 -2.61192 D48 -1.58438 0.00000 0.00000 0.04664 0.04662 -1.53776 D49 0.60442 0.00003 0.00000 0.04606 0.04598 0.65040 D50 2.66527 0.00001 0.00000 0.04628 0.04615 2.71142 D51 0.70952 0.00002 0.00000 -0.03737 -0.03719 0.67233 D52 3.13758 0.00003 0.00000 -0.01674 -0.01658 3.12100 D53 0.99734 0.00000 0.00000 -0.01675 -0.01656 0.98078 D54 -1.00650 0.00005 0.00000 -0.01702 -0.01683 -1.02332 D55 2.05528 0.00002 0.00000 -0.00125 -0.00116 2.05412 D56 -2.00259 0.00005 0.00000 -0.00198 -0.00181 -2.00440 D57 0.02351 0.00000 0.00000 -0.00110 -0.00106 0.02245 D58 -2.05554 0.00000 0.00000 0.00287 0.00284 -2.05270 D59 2.00293 -0.00001 0.00000 0.00397 0.00389 2.00681 D60 -0.02322 0.00001 0.00000 0.00252 0.00243 -0.02079 D61 1.64826 0.00000 0.00000 -0.00712 -0.00709 1.64117 D62 1.70209 0.00001 0.00000 0.00057 0.00078 1.70287 D63 -0.00347 -0.00003 0.00000 0.00463 0.00462 0.00114 D64 3.13285 -0.00001 0.00000 0.00217 0.00204 3.13489 D65 -1.48409 0.00002 0.00000 -0.00680 -0.00672 -1.49081 D66 -1.43027 0.00003 0.00000 0.00089 0.00115 -1.42912 D67 -3.13582 -0.00001 0.00000 0.00495 0.00498 -3.13084 D68 0.00050 0.00001 0.00000 0.00249 0.00241 0.00291 D69 0.01458 -0.00001 0.00000 -0.00310 -0.00300 0.01158 D70 -3.12015 0.00000 0.00000 -0.00285 -0.00272 -3.12287 D71 1.47387 -0.00003 0.00000 0.02150 0.02153 1.49541 D72 1.72329 -0.00001 0.00000 0.02454 0.02458 1.74787 D73 -0.01537 0.00000 0.00000 -0.00079 -0.00076 -0.01613 D74 3.12230 0.00001 0.00000 -0.00261 -0.00268 3.11963 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.130879 0.001800 NO RMS Displacement 0.022580 0.001200 NO Predicted change in Energy=-1.223080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254958 0.044401 0.118806 2 6 0 -0.947573 -1.001870 0.873878 3 6 0 -1.799849 -0.682603 1.860359 4 6 0 -0.604820 1.333106 0.257323 5 1 0 0.546419 -0.273455 -0.543139 6 1 0 -0.736592 -2.031662 0.597547 7 1 0 -2.326332 -1.434993 2.442321 8 1 0 -0.112152 2.131491 -0.291954 9 6 0 -1.731278 1.760863 1.151578 10 1 0 -1.507827 2.743740 1.608766 11 1 0 -2.634762 1.920130 0.514851 12 6 0 -2.059849 0.741379 2.258682 13 1 0 -3.117856 0.861823 2.566125 14 1 0 -1.450860 0.962295 3.162111 15 6 0 -5.490960 0.986912 0.951016 16 6 0 -4.329221 0.313246 -0.904577 17 6 0 -4.781954 -0.798712 -0.297984 18 1 0 -6.518456 1.362399 0.868306 19 1 0 -3.743877 0.544008 -1.768169 20 1 0 -4.719664 -1.852531 -0.459243 21 1 0 -4.938693 1.258593 1.862768 22 8 0 -5.521281 -0.467532 0.849621 23 8 0 -4.732644 1.460748 -0.200708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464422 0.000000 3 C 2.438899 1.342182 0.000000 4 C 1.342517 2.439208 2.839173 0.000000 5 H 1.086926 2.184156 3.383664 2.132399 0.000000 6 H 2.184308 1.086896 2.131941 3.384491 2.457352 7 H 3.446435 2.132741 1.087177 3.924308 4.302887 8 H 2.131915 3.446019 3.924270 1.087127 2.506107 9 C 2.488449 2.885135 2.545112 1.500525 3.492623 10 H 3.328077 3.857920 3.447956 2.152141 4.237226 11 H 3.055926 3.393169 3.046587 2.128751 4.006379 12 C 2.884871 2.488727 1.501328 2.544148 3.958879 13 H 3.854054 3.323731 2.149535 3.445000 4.937944 14 H 3.396235 3.057328 2.126509 3.048127 4.386921 15 C 5.384851 4.960199 4.151925 4.947264 6.345941 16 C 4.209419 4.040789 3.877410 4.032528 4.924095 17 C 4.623662 4.014600 3.683052 4.722442 5.359809 18 H 6.444399 6.051821 5.237504 5.945187 7.387872 19 H 3.997854 4.146018 4.295350 3.818242 4.536031 20 H 4.885294 4.090173 3.908274 5.252970 5.498377 21 H 5.143252 4.692190 3.690608 4.622279 6.182396 22 O 5.341379 4.604880 3.862241 5.269223 6.228518 23 O 4.707208 4.641766 4.176510 4.155119 5.567156 6 7 8 9 10 6 H 0.000000 7 H 2.507284 0.000000 8 H 4.302672 5.009856 0.000000 9 C 3.959747 3.497656 2.200618 0.000000 10 H 4.941845 4.338960 2.436287 1.106797 0.000000 11 H 4.384809 3.881639 2.656909 1.116723 1.773405 12 C 3.492869 2.200302 3.497382 1.540450 2.176366 13 H 4.232963 2.432530 4.337618 2.175273 2.655248 14 H 4.006363 2.651705 3.884549 2.181419 2.364249 15 C 5.642761 4.254937 5.637961 3.843753 4.402775 16 C 4.545542 4.274299 4.633032 3.615616 4.492712 17 C 4.322857 3.734194 5.513000 4.237839 5.186962 18 H 6.709911 5.279851 6.555794 4.812077 5.250027 19 H 4.612423 4.863548 4.229508 3.749161 4.608951 20 H 4.124774 3.784370 6.093405 4.958005 5.976476 21 H 5.484908 3.796804 5.357264 3.323489 3.747136 22 O 5.040168 3.698699 6.108747 4.406932 5.195805 23 O 5.366803 4.600137 4.669815 3.305593 3.914041 11 12 13 14 15 11 H 0.000000 12 C 2.181955 0.000000 13 H 2.358202 1.108335 0.000000 14 H 3.054023 1.111690 1.773181 0.000000 15 C 3.036281 3.680054 2.873298 4.605644 0.000000 16 C 2.732772 3.916575 3.716734 5.024359 2.290566 17 C 3.558544 4.039588 3.705363 5.115622 2.291538 18 H 3.939425 4.711474 3.833698 5.576931 1.097077 19 H 2.887218 4.369260 4.390786 5.453490 3.262274 20 H 4.419123 4.603271 4.368794 5.632276 3.262846 21 H 2.750020 2.951610 1.991880 3.733774 1.100045 22 O 3.760984 3.927904 3.238830 4.894931 1.458290 23 O 2.263662 3.702692 3.259082 4.725158 1.458092 16 17 18 19 20 16 C 0.000000 17 C 1.345129 0.000000 18 H 3.006092 3.007668 0.000000 19 H 1.068489 2.245427 3.913956 0.000000 20 H 2.245297 1.067904 3.915841 2.899800 0.000000 21 H 2.987196 2.987627 1.869594 3.888691 3.888290 22 O 2.260052 1.404736 2.084071 3.321927 2.067350 23 O 1.405327 2.262090 2.083647 2.067609 3.323375 21 22 23 21 H 0.000000 22 O 2.084558 0.000000 23 O 2.083568 2.333110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.629626 0.355360 -0.914204 2 6 0 -2.044034 1.388152 -0.056909 3 6 0 -1.344100 1.051902 1.037842 4 6 0 -2.313163 -0.937735 -0.740687 5 1 0 -3.325609 0.686707 -1.680509 6 1 0 -2.205343 2.422366 -0.349695 7 1 0 -0.900447 1.793975 1.696973 8 1 0 -2.728381 -1.726414 -1.363121 9 6 0 -1.329525 -1.384121 0.300837 10 1 0 -1.623671 -2.369125 0.711013 11 1 0 -0.345527 -1.545729 -0.201859 12 6 0 -1.154778 -0.378055 1.454215 13 1 0 -0.152580 -0.511059 1.908437 14 1 0 -1.888404 -0.601785 2.258946 15 6 0 2.426074 -0.642855 0.647875 16 6 0 1.546909 0.058702 -1.347515 17 6 0 1.916836 1.160759 -0.670760 18 1 0 3.451896 -1.026963 0.708924 19 1 0 1.089320 -0.158623 -2.288286 20 1 0 1.886414 2.216562 -0.828156 21 1 0 1.747002 -0.917942 1.468416 22 8 0 2.481850 0.812132 0.567182 23 8 0 1.836621 -1.098961 -0.605338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8219759 0.6950891 0.6688751 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5401229062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000348 -0.001972 -0.000244 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585891183210E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9984 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 -0.000008255 0.000070907 0.000008586 2 6 0.000039404 0.000012929 -0.000053542 3 6 0.000063894 -0.000197445 -0.000075969 4 6 0.000002664 -0.000069441 0.000026538 5 1 -0.000005291 0.000004665 -0.000002788 6 1 0.000000212 0.000003175 -0.000008755 7 1 -0.000041794 -0.000127729 -0.000066722 8 1 -0.000007300 -0.000002953 -0.000005631 9 6 -0.000032834 -0.000025213 -0.000002205 10 1 0.000009946 -0.000006552 -0.000000842 11 1 0.000016849 0.000013749 -0.000009549 12 6 0.000252980 0.000253654 0.000076715 13 1 -0.000301533 0.000170569 0.000074709 14 1 0.000041352 -0.000014736 0.000033875 15 6 -0.000105926 -0.000508326 -0.000040126 16 6 0.000060364 -0.000533745 -0.000237866 17 6 -0.000010438 0.001143975 0.000510157 18 1 -0.000023562 -0.000063377 -0.000011484 19 1 0.000051979 -0.000009792 -0.000008711 20 1 -0.000139384 -0.000078998 -0.000073119 21 1 -0.000008615 -0.000182264 -0.000066877 22 8 0.000102462 0.000243644 -0.000006785 23 8 0.000042827 -0.000096697 -0.000059608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143975 RMS 0.000197762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560720 RMS 0.000096149 Search for a saddle point. Step number 46 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 39 40 41 42 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00130 0.00006 0.00065 0.00180 0.00454 Eigenvalues --- 0.00715 0.00806 0.00890 0.01055 0.01416 Eigenvalues --- 0.01579 0.01635 0.01813 0.01921 0.02156 Eigenvalues --- 0.02437 0.02580 0.02691 0.03240 0.03341 Eigenvalues --- 0.03409 0.03789 0.03965 0.04749 0.05516 Eigenvalues --- 0.05626 0.05807 0.06328 0.07166 0.07703 Eigenvalues --- 0.08173 0.08717 0.09835 0.10436 0.10703 Eigenvalues --- 0.10979 0.13185 0.14316 0.14958 0.20814 Eigenvalues --- 0.22571 0.23292 0.23635 0.23976 0.24445 Eigenvalues --- 0.24742 0.25030 0.25293 0.25747 0.26473 Eigenvalues --- 0.27359 0.27382 0.28055 0.31493 0.31775 Eigenvalues --- 0.32912 0.34888 0.38424 0.39801 0.42019 Eigenvalues --- 0.64330 0.65156 0.71297 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 -0.79054 0.19898 0.19338 -0.18635 0.17770 R12 A40 D61 D65 D26 1 0.17164 -0.17101 0.16232 0.14665 -0.09980 RFO step: Lambda0=8.330941576D-06 Lambda=-1.36366143D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01684298 RMS(Int)= 0.00011657 Iteration 2 RMS(Cart)= 0.00014270 RMS(Int)= 0.00003624 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76736 0.00002 0.00000 0.00005 0.00006 2.76742 R2 2.53699 -0.00004 0.00000 -0.00003 -0.00002 2.53697 R3 2.05399 0.00000 0.00000 -0.00002 -0.00002 2.05397 R4 2.53636 0.00004 0.00000 -0.00004 -0.00005 2.53631 R5 2.05394 0.00000 0.00000 0.00002 0.00002 2.05395 R6 2.05447 0.00007 0.00000 -0.00014 -0.00017 2.05430 R7 2.83710 0.00024 0.00000 0.00063 0.00056 2.83766 R8 6.95996 0.00003 0.00000 0.08652 0.08649 7.04645 R9 2.05437 0.00000 0.00000 -0.00005 -0.00005 2.05432 R10 2.83558 -0.00001 0.00000 0.00006 0.00006 2.83565 R11 7.05660 0.00000 0.00000 0.07779 0.07780 7.13441 R12 7.15142 -0.00002 0.00000 0.11249 0.11246 7.26388 R13 2.09154 0.00000 0.00000 -0.00006 -0.00006 2.09148 R14 2.11030 -0.00001 0.00000 0.00009 0.00009 2.11039 R15 2.91103 -0.00003 0.00000 -0.00008 -0.00009 2.91094 R16 2.09445 0.00029 0.00000 0.00153 0.00156 2.09601 R17 2.10079 0.00005 0.00000 0.00004 0.00004 2.10083 R18 3.76411 -0.00003 0.00000 -0.04835 -0.04831 3.71579 R19 2.07318 0.00000 0.00000 -0.00009 -0.00009 2.07308 R20 2.07878 -0.00005 0.00000 0.00021 0.00027 2.07905 R21 2.75577 -0.00056 0.00000 -0.00117 -0.00112 2.75465 R22 2.75539 0.00013 0.00000 0.00042 0.00040 2.75580 R23 2.54193 -0.00045 0.00000 -0.00024 -0.00022 2.54170 R24 2.01915 0.00003 0.00000 -0.00005 -0.00005 2.01910 R25 2.65568 -0.00010 0.00000 0.00018 0.00019 2.65587 R26 2.01805 0.00009 0.00000 0.00042 0.00044 2.01849 R27 2.65457 -0.00023 0.00000 -0.00148 -0.00145 2.65312 A1 2.10525 0.00003 0.00000 -0.00023 -0.00023 2.10502 A2 2.04180 -0.00001 0.00000 0.00009 0.00009 2.04190 A3 2.13612 -0.00002 0.00000 0.00014 0.00014 2.13625 A4 2.10522 -0.00004 0.00000 -0.00009 -0.00011 2.10510 A5 2.04208 0.00001 0.00000 0.00001 0.00002 2.04210 A6 2.13589 0.00003 0.00000 0.00008 0.00009 2.13598 A7 2.13686 -0.00002 0.00000 -0.00103 -0.00104 2.13583 A8 2.13009 -0.00001 0.00000 -0.00026 -0.00024 2.12985 A9 1.64680 0.00003 0.00000 0.00917 0.00923 1.65603 A10 2.01586 0.00003 0.00000 0.00127 0.00126 2.01712 A11 1.61597 -0.00003 0.00000 -0.00662 -0.00669 1.60929 A12 2.13499 -0.00002 0.00000 0.00015 0.00016 2.13514 A13 2.13031 0.00005 0.00000 -0.00038 -0.00039 2.12992 A14 2.01747 -0.00002 0.00000 0.00022 0.00022 2.01769 A15 1.54299 0.00003 0.00000 0.00538 0.00533 1.54832 A16 1.92599 0.00002 0.00000 0.00028 0.00029 1.92628 A17 1.88411 -0.00003 0.00000 -0.00023 -0.00023 1.88388 A18 1.98206 -0.00001 0.00000 -0.00049 -0.00050 1.98156 A19 1.84649 0.00000 0.00000 0.00006 0.00005 1.84654 A20 1.91124 -0.00002 0.00000 0.00013 0.00013 1.91137 A21 1.90879 0.00004 0.00000 0.00028 0.00029 1.90909 A22 1.98242 -0.00003 0.00000 -0.00120 -0.00119 1.98123 A23 1.91982 -0.00011 0.00000 0.00189 0.00186 1.92169 A24 1.88517 0.00004 0.00000 -0.00035 -0.00034 1.88483 A25 1.90821 0.00007 0.00000 -0.00077 -0.00076 1.90745 A26 1.91314 -0.00001 0.00000 0.00042 0.00042 1.91355 A27 1.85033 0.00004 0.00000 0.00009 0.00012 1.85045 A28 2.49198 -0.00008 0.00000 0.00016 0.00005 2.49203 A29 2.03550 0.00001 0.00000 0.00122 0.00120 2.03669 A30 1.89298 -0.00006 0.00000 -0.00003 -0.00009 1.89289 A31 1.89264 0.00003 0.00000 0.00023 0.00026 1.89290 A32 1.89061 0.00002 0.00000 -0.00102 -0.00086 1.88975 A33 1.88949 -0.00003 0.00000 -0.00090 -0.00098 1.88850 A34 1.85460 0.00003 0.00000 0.00045 0.00043 1.85503 A35 2.38531 0.00010 0.00000 0.00070 0.00068 2.38599 A36 1.93105 -0.00023 0.00000 -0.00105 -0.00101 1.93004 A37 1.96679 0.00013 0.00000 0.00036 0.00034 1.96713 A38 1.53648 0.00004 0.00000 -0.00743 -0.00737 1.52911 A39 1.64323 0.00000 0.00000 0.01863 0.01862 1.66185 A40 1.51072 0.00006 0.00000 -0.01219 -0.01222 1.49850 A41 1.82395 0.00007 0.00000 -0.01044 -0.01035 1.81360 A42 1.35591 0.00004 0.00000 -0.00937 -0.00944 1.34647 A43 2.38623 -0.00022 0.00000 -0.00123 -0.00125 2.38498 A44 1.92907 0.00034 0.00000 0.00139 0.00134 1.93041 A45 1.96786 -0.00012 0.00000 -0.00015 -0.00008 1.96779 A46 2.34957 0.00009 0.00000 0.02651 0.02662 2.37619 A47 1.85563 -0.00011 0.00000 -0.00055 -0.00052 1.85511 A48 1.85414 -0.00003 0.00000 -0.00028 -0.00028 1.85386 D1 -0.17617 -0.00002 0.00000 -0.00179 -0.00180 -0.17798 D2 2.96665 -0.00002 0.00000 -0.00205 -0.00206 2.96459 D3 2.95974 0.00000 0.00000 -0.00158 -0.00159 2.95815 D4 -0.18063 0.00000 0.00000 -0.00184 -0.00184 -0.18247 D5 -3.13759 0.00002 0.00000 0.00039 0.00039 -3.13720 D6 -0.02876 0.00000 0.00000 -0.00010 -0.00011 -0.02887 D7 0.01000 0.00001 0.00000 0.00017 0.00016 0.01017 D8 3.11883 -0.00002 0.00000 -0.00033 -0.00033 3.11850 D9 -3.13695 0.00000 0.00000 0.00043 0.00042 -3.13653 D10 -0.02587 0.00001 0.00000 -0.00035 -0.00033 -0.02620 D11 1.64620 0.00000 0.00000 -0.00240 -0.00243 1.64377 D12 0.00334 -0.00001 0.00000 0.00070 0.00069 0.00404 D13 3.11443 0.00001 0.00000 -0.00008 -0.00006 3.11436 D14 -1.49669 -0.00001 0.00000 -0.00213 -0.00216 -1.49885 D15 -1.36395 -0.00003 0.00000 -0.01415 -0.01419 -1.37814 D16 1.80630 -0.00004 0.00000 -0.01340 -0.01346 1.79284 D17 0.38990 0.00001 0.00000 0.00386 0.00385 0.39376 D18 2.53503 0.00000 0.00000 0.00343 0.00340 2.53844 D19 -1.73610 0.00001 0.00000 0.00435 0.00434 -1.73175 D20 -2.78022 0.00002 0.00000 0.00310 0.00311 -2.77711 D21 -0.63509 0.00002 0.00000 0.00267 0.00266 -0.63243 D22 1.37697 0.00002 0.00000 0.00359 0.00360 1.38057 D23 -1.29913 -0.00001 0.00000 -0.00278 -0.00282 -1.30195 D24 0.84599 -0.00002 0.00000 -0.00321 -0.00327 0.84273 D25 2.85805 -0.00001 0.00000 -0.00229 -0.00232 2.85573 D26 -1.21629 0.00026 0.00000 0.00369 0.00374 -1.21254 D27 1.16973 0.00005 0.00000 0.00244 0.00249 1.17222 D28 3.13472 -0.00007 0.00000 0.00099 0.00096 3.13569 D29 0.92033 0.00025 0.00000 0.00357 0.00362 0.92395 D30 -2.97684 0.00003 0.00000 0.00233 0.00237 -2.97447 D31 -1.01185 -0.00008 0.00000 0.00088 0.00084 -1.01101 D32 2.54616 0.00002 0.00000 0.00384 0.00384 2.55000 D33 -1.72687 0.00002 0.00000 0.00392 0.00393 -1.72293 D34 0.39263 0.00004 0.00000 0.00381 0.00382 0.39645 D35 -0.62613 0.00000 0.00000 0.00338 0.00338 -0.62276 D36 1.38403 -0.00001 0.00000 0.00346 0.00347 1.38749 D37 -2.77966 0.00002 0.00000 0.00335 0.00335 -2.77631 D38 2.17563 0.00006 0.00000 0.00882 0.00881 2.18444 D39 -0.54476 -0.00002 0.00000 -0.00532 -0.00532 -0.55008 D40 -2.69626 0.00009 0.00000 -0.00636 -0.00632 -2.70258 D41 1.56561 0.00001 0.00000 -0.00627 -0.00627 1.55935 D42 -2.70633 -0.00003 0.00000 -0.00543 -0.00544 -2.71177 D43 1.42536 0.00008 0.00000 -0.00647 -0.00644 1.41892 D44 -0.59596 0.00000 0.00000 -0.00638 -0.00638 -0.60234 D45 1.56089 -0.00004 0.00000 -0.00573 -0.00574 1.55515 D46 -0.59061 0.00007 0.00000 -0.00677 -0.00674 -0.59735 D47 -2.61192 -0.00001 0.00000 -0.00668 -0.00669 -2.61861 D48 -1.53776 0.00011 0.00000 0.00373 0.00372 -1.53404 D49 0.65040 0.00005 0.00000 0.00298 0.00296 0.65335 D50 2.71142 0.00009 0.00000 0.00313 0.00312 2.71454 D51 0.67233 -0.00001 0.00000 -0.01376 -0.01377 0.65855 D52 3.12100 0.00000 0.00000 0.01328 0.01337 3.13437 D53 0.98078 0.00005 0.00000 0.01327 0.01333 0.99411 D54 -1.02332 0.00002 0.00000 0.01373 0.01377 -1.00955 D55 2.05412 -0.00001 0.00000 0.00195 0.00196 2.05608 D56 -2.00440 -0.00003 0.00000 0.00277 0.00281 -2.00159 D57 0.02245 -0.00003 0.00000 0.00146 0.00148 0.02393 D58 -2.05270 0.00006 0.00000 -0.00188 -0.00186 -2.05456 D59 2.00681 0.00006 0.00000 -0.00296 -0.00287 2.00395 D60 -0.02079 0.00003 0.00000 -0.00158 -0.00161 -0.02241 D61 1.64117 -0.00001 0.00000 0.01563 0.01565 1.65682 D62 1.70287 -0.00009 0.00000 0.01316 0.01320 1.71606 D63 0.00114 -0.00005 0.00000 -0.00362 -0.00362 -0.00248 D64 3.13489 0.00005 0.00000 -0.00031 -0.00033 3.13456 D65 -1.49081 -0.00006 0.00000 0.01575 0.01574 -1.47507 D66 -1.42912 -0.00014 0.00000 0.01328 0.01329 -1.41582 D67 -3.13084 -0.00010 0.00000 -0.00350 -0.00353 -3.13437 D68 0.00291 -0.00001 0.00000 -0.00019 -0.00024 0.00267 D69 0.01158 -0.00002 0.00000 0.00112 0.00117 0.01275 D70 -3.12287 -0.00006 0.00000 0.00120 0.00124 -3.12163 D71 1.49541 0.00006 0.00000 -0.01351 -0.01348 1.48193 D72 1.74787 0.00006 0.00000 -0.01546 -0.01540 1.73248 D73 -0.01613 0.00002 0.00000 -0.00083 -0.00081 -0.01694 D74 3.11963 0.00009 0.00000 0.00163 0.00164 3.12126 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.095117 0.001800 NO RMS Displacement 0.016899 0.001200 NO Predicted change in Energy=-2.818396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237927 0.048189 0.130974 2 6 0 -0.930732 -0.999403 0.884100 3 6 0 -1.790210 -0.681487 1.864719 4 6 0 -0.595557 1.335402 0.263297 5 1 0 0.569745 -0.267438 -0.524333 6 1 0 -0.714009 -2.028893 0.611075 7 1 0 -2.316262 -1.435515 2.444779 8 1 0 -0.103453 2.134898 -0.284818 9 6 0 -1.730941 1.759140 1.148184 10 1 0 -1.518341 2.746157 1.601530 11 1 0 -2.631551 1.907717 0.504758 12 6 0 -2.057926 0.742657 2.258447 13 1 0 -3.117807 0.861177 2.563139 14 1 0 -1.451641 0.968801 3.162425 15 6 0 -5.484115 0.985170 0.956297 16 6 0 -4.353197 0.310307 -0.917826 17 6 0 -4.814495 -0.799133 -0.313342 18 1 0 -6.507221 1.375445 0.889856 19 1 0 -3.774303 0.539290 -1.786190 20 1 0 -4.769998 -1.852527 -0.484503 21 1 0 -4.915367 1.241191 1.862602 22 8 0 -5.536122 -0.467292 0.844355 23 8 0 -4.733608 1.457922 -0.201244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464454 0.000000 3 C 2.438828 1.342157 0.000000 4 C 1.342507 2.439068 2.838942 0.000000 5 H 1.086914 2.184237 3.383548 2.132460 0.000000 6 H 2.184358 1.086905 2.131979 3.384296 2.457621 7 H 3.445947 2.132042 1.087087 3.923987 4.302217 8 H 2.131975 3.445954 3.923988 1.087101 2.506348 9 C 2.488204 2.884377 2.544326 1.500559 3.492490 10 H 3.328818 3.858654 3.448467 2.152354 4.238060 11 H 3.054013 3.389400 3.043243 2.128643 4.004825 12 C 2.884584 2.488808 1.501625 2.543717 3.958385 13 H 3.856175 3.326293 2.151770 3.446145 4.940071 14 H 3.392687 3.055476 2.126527 3.045033 4.382519 15 C 5.392734 4.967599 4.153061 4.949840 6.356927 16 C 4.254895 4.083570 3.910897 4.070102 4.972322 17 C 4.675505 4.069102 3.728820 4.763213 5.414542 18 H 6.453027 6.061119 5.237511 5.944910 7.401516 19 H 4.052487 4.193318 4.330826 3.865051 4.594980 20 H 4.952898 4.164236 3.971060 5.305474 5.570184 21 H 5.128376 4.674938 3.669237 4.607322 6.169269 22 O 5.370801 4.636199 3.888300 5.291174 6.260580 23 O 4.723226 4.655994 4.184360 4.165847 5.586305 6 7 8 9 10 6 H 0.000000 7 H 2.506348 0.000000 8 H 4.302622 5.009498 0.000000 9 C 3.958766 3.497082 2.200774 0.000000 10 H 4.942575 4.339831 2.435950 1.106763 0.000000 11 H 4.380088 3.878182 2.658255 1.116769 1.773451 12 C 3.493055 2.201339 3.496640 1.540402 2.176397 13 H 4.235717 2.435422 4.338151 2.175277 2.652572 14 H 4.004954 2.653925 3.880835 2.181699 2.366398 15 C 5.653111 4.255654 5.640369 3.836948 4.386886 16 C 4.588364 4.301641 4.667993 3.639195 4.507430 17 C 4.379594 3.775366 5.550069 4.264871 5.205809 18 H 6.725216 5.280476 6.554759 4.798625 5.222476 19 H 4.659167 4.891507 4.274953 3.778083 4.629932 20 H 4.205050 3.843880 6.141341 4.994564 6.006056 21 H 5.469111 3.776114 5.344590 3.304427 3.724631 22 O 5.074031 3.723750 6.128647 4.419131 5.200206 23 O 5.382835 4.606190 4.680131 3.305707 3.904804 11 12 13 14 15 11 H 0.000000 12 C 2.182164 0.000000 13 H 2.359793 1.109159 0.000000 14 H 3.055642 1.111710 1.773933 0.000000 15 C 3.031848 3.673307 2.862993 4.596533 0.000000 16 C 2.745820 3.942576 3.734536 5.049860 2.290579 17 C 3.572334 4.073069 3.729547 5.149305 2.290003 18 H 3.930958 4.697838 3.814770 5.557771 1.097029 19 H 2.902915 4.398454 4.410358 5.483432 3.262438 20 H 4.437458 4.649096 4.402504 5.680799 3.261656 21 H 2.739309 2.927491 1.966313 3.709601 1.100186 22 O 3.767297 3.944805 3.250737 4.911089 1.457698 23 O 2.262609 3.704182 3.257105 4.724915 1.458306 16 17 18 19 20 16 C 0.000000 17 C 1.345011 0.000000 18 H 3.007000 3.006958 0.000000 19 H 1.068460 2.245585 3.915254 0.000000 20 H 2.244849 1.068137 3.914922 2.899411 0.000000 21 H 2.985524 2.984598 1.870362 3.886949 3.886017 22 O 2.260366 1.403968 2.083455 3.322195 2.066806 23 O 1.405425 2.261283 2.083987 2.067898 3.322745 21 22 23 21 H 0.000000 22 O 2.083525 0.000000 23 O 2.083139 2.333185 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.645265 0.357477 -0.914065 2 6 0 -2.060305 1.389856 -0.055786 3 6 0 -1.357041 1.052795 1.036549 4 6 0 -2.323363 -0.934892 -0.745279 5 1 0 -3.345015 0.688502 -1.677054 6 1 0 -2.224687 2.424320 -0.346001 7 1 0 -0.914480 1.795198 1.695896 8 1 0 -2.737469 -1.723447 -1.368565 9 6 0 -1.334172 -1.379924 0.291602 10 1 0 -1.620485 -2.368861 0.697746 11 1 0 -0.350418 -1.532321 -0.214536 12 6 0 -1.163735 -0.378025 1.449181 13 1 0 -0.161191 -0.511380 1.904543 14 1 0 -1.898190 -0.606144 2.251949 15 6 0 2.413867 -0.646252 0.660512 16 6 0 1.576592 0.059455 -1.351377 17 6 0 1.954955 1.157718 -0.673355 18 1 0 3.431835 -1.047309 0.740320 19 1 0 1.129117 -0.154561 -2.297723 20 1 0 1.946221 2.213161 -0.837306 21 1 0 1.715911 -0.904688 1.470745 22 8 0 2.495762 0.806556 0.573777 23 8 0 1.836695 -1.099272 -0.599766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8224113 0.6883852 0.6631120 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.1154679828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000382 0.001531 0.000941 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585930292656E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9984 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 0.000001905 0.000053035 -0.000008618 2 6 0.000092811 0.000066117 -0.000106406 3 6 -0.000059313 -0.000087986 0.000036223 4 6 -0.000003167 -0.000044532 0.000007418 5 1 -0.000005569 0.000005298 -0.000002171 6 1 -0.000000865 0.000003539 -0.000004674 7 1 -0.000125616 -0.000053717 0.000002969 8 1 -0.000002336 -0.000002296 0.000000263 9 6 -0.000005739 0.000010446 0.000000034 10 1 0.000011526 -0.000004408 -0.000000698 11 1 -0.000008736 -0.000004754 -0.000001824 12 6 0.000030767 0.000148318 0.000061029 13 1 0.000000907 -0.000008720 -0.000047045 14 1 0.000003420 0.000007370 0.000012088 15 6 -0.000074976 -0.000114547 0.000030951 16 6 0.000044458 -0.000254235 -0.000120249 17 6 0.000129508 0.000430321 0.000023117 18 1 -0.000007342 0.000001968 -0.000004794 19 1 0.000024230 -0.000012998 0.000001803 20 1 -0.000087744 -0.000050043 -0.000018016 21 1 0.000026217 -0.000087555 0.000076704 22 8 -0.000025990 0.000071688 0.000129665 23 8 0.000041646 -0.000072312 -0.000067769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430321 RMS 0.000081045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220213 RMS 0.000042705 Search for a saddle point. Step number 47 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 40 41 42 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00120 0.00006 0.00063 0.00172 0.00453 Eigenvalues --- 0.00715 0.00804 0.00890 0.01053 0.01415 Eigenvalues --- 0.01577 0.01637 0.01813 0.01920 0.02156 Eigenvalues --- 0.02437 0.02581 0.02691 0.03239 0.03340 Eigenvalues --- 0.03407 0.03789 0.03964 0.04748 0.05504 Eigenvalues --- 0.05613 0.05807 0.06323 0.07159 0.07703 Eigenvalues --- 0.08172 0.08715 0.09834 0.10436 0.10703 Eigenvalues --- 0.10979 0.13146 0.14315 0.14958 0.20808 Eigenvalues --- 0.22552 0.23271 0.23625 0.23968 0.24414 Eigenvalues --- 0.24739 0.25022 0.25288 0.25731 0.26472 Eigenvalues --- 0.27352 0.27381 0.28055 0.31480 0.31765 Eigenvalues --- 0.32895 0.34885 0.38416 0.39766 0.42017 Eigenvalues --- 0.64328 0.65144 0.71296 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 -0.80709 0.20056 0.18826 -0.18380 0.17381 A40 D61 R12 D65 D26 1 -0.16899 0.15956 0.15082 0.14511 -0.09234 RFO step: Lambda0=1.099745130D-08 Lambda=-5.00722256D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01411926 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00011595 RMS(Int)= 0.00002081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76742 0.00002 0.00000 0.00016 0.00016 2.76758 R2 2.53697 -0.00003 0.00000 0.00001 0.00001 2.53699 R3 2.05397 0.00000 0.00000 -0.00005 -0.00005 2.05392 R4 2.53631 0.00013 0.00000 0.00019 0.00019 2.53650 R5 2.05395 0.00000 0.00000 -0.00001 -0.00001 2.05394 R6 2.05430 0.00011 0.00000 0.00010 0.00009 2.05438 R7 2.83766 0.00008 0.00000 0.00024 0.00022 2.83788 R8 7.04645 -0.00001 0.00000 0.07241 0.07238 7.11883 R9 2.05432 0.00000 0.00000 -0.00006 -0.00006 2.05426 R10 2.83565 -0.00001 0.00000 -0.00001 0.00000 2.83564 R11 7.13441 -0.00004 0.00000 0.06078 0.06077 7.19518 R12 7.26388 0.00001 0.00000 0.08624 0.08626 7.35014 R13 2.09148 0.00000 0.00000 -0.00014 -0.00014 2.09134 R14 2.11039 0.00001 0.00000 0.00025 0.00025 2.11063 R15 2.91094 -0.00001 0.00000 -0.00013 -0.00013 2.91081 R16 2.09601 -0.00004 0.00000 -0.00008 -0.00004 2.09596 R17 2.10083 0.00001 0.00000 -0.00003 -0.00003 2.10079 R18 3.71579 -0.00004 0.00000 0.00157 0.00159 3.71739 R19 2.07308 0.00001 0.00000 0.00004 0.00004 2.07312 R20 2.07905 0.00004 0.00000 0.00040 0.00042 2.07947 R21 2.75465 -0.00016 0.00000 -0.00064 -0.00062 2.75403 R22 2.75580 0.00012 0.00000 0.00077 0.00075 2.75655 R23 2.54170 -0.00022 0.00000 -0.00036 -0.00035 2.54135 R24 2.01910 0.00001 0.00000 0.00002 0.00002 2.01912 R25 2.65587 -0.00002 0.00000 0.00037 0.00037 2.65624 R26 2.01849 0.00004 0.00000 0.00072 0.00073 2.01922 R27 2.65312 0.00007 0.00000 -0.00019 -0.00020 2.65292 A1 2.10502 0.00001 0.00000 -0.00017 -0.00018 2.10484 A2 2.04190 0.00000 0.00000 0.00006 0.00006 2.04196 A3 2.13625 -0.00001 0.00000 0.00011 0.00012 2.13637 A4 2.10510 -0.00001 0.00000 0.00005 0.00003 2.10514 A5 2.04210 0.00000 0.00000 -0.00007 -0.00006 2.04204 A6 2.13598 0.00001 0.00000 0.00002 0.00003 2.13601 A7 2.13583 0.00005 0.00000 0.00067 0.00063 2.13646 A8 2.12985 -0.00005 0.00000 -0.00095 -0.00093 2.12892 A9 1.65603 0.00000 0.00000 0.00820 0.00823 1.66426 A10 2.01712 0.00000 0.00000 0.00030 0.00032 2.01744 A11 1.60929 0.00003 0.00000 -0.00497 -0.00501 1.60427 A12 2.13514 -0.00001 0.00000 0.00022 0.00022 2.13536 A13 2.12992 0.00002 0.00000 -0.00057 -0.00057 2.12934 A14 2.01769 -0.00001 0.00000 0.00035 0.00035 2.01803 A15 1.54832 0.00002 0.00000 0.00849 0.00843 1.55674 A16 1.92628 0.00000 0.00000 0.00053 0.00053 1.92681 A17 1.88388 0.00000 0.00000 -0.00009 -0.00009 1.88379 A18 1.98156 0.00000 0.00000 -0.00089 -0.00089 1.98067 A19 1.84654 0.00001 0.00000 0.00028 0.00028 1.84682 A20 1.91137 0.00000 0.00000 0.00028 0.00028 1.91165 A21 1.90909 0.00000 0.00000 -0.00004 -0.00004 1.90905 A22 1.98123 0.00001 0.00000 -0.00078 -0.00080 1.98043 A23 1.92169 -0.00006 0.00000 0.00005 0.00004 1.92172 A24 1.88483 0.00002 0.00000 0.00013 0.00015 1.88498 A25 1.90745 0.00003 0.00000 -0.00025 -0.00023 1.90722 A26 1.91355 -0.00001 0.00000 0.00019 0.00019 1.91374 A27 1.85045 0.00001 0.00000 0.00076 0.00076 1.85121 A28 2.49203 -0.00001 0.00000 -0.00539 -0.00540 2.48663 A29 2.03669 -0.00001 0.00000 0.00040 0.00042 2.03712 A30 1.89289 -0.00001 0.00000 0.00002 0.00000 1.89289 A31 1.89290 0.00003 0.00000 -0.00011 -0.00009 1.89280 A32 1.88975 0.00002 0.00000 -0.00005 -0.00002 1.88973 A33 1.88850 0.00000 0.00000 -0.00030 -0.00035 1.88815 A34 1.85503 -0.00004 0.00000 0.00001 0.00002 1.85504 A35 2.38599 0.00003 0.00000 0.00055 0.00054 2.38653 A36 1.93004 -0.00010 0.00000 -0.00092 -0.00090 1.92914 A37 1.96713 0.00006 0.00000 0.00035 0.00034 1.96747 A38 1.52911 0.00000 0.00000 -0.01387 -0.01383 1.51528 A39 1.66185 0.00004 0.00000 0.01581 0.01579 1.67764 A40 1.49850 -0.00001 0.00000 -0.00057 -0.00060 1.49790 A41 1.81360 0.00002 0.00000 -0.01564 -0.01562 1.79798 A42 1.34647 -0.00003 0.00000 0.00356 0.00352 1.34999 A43 2.38498 -0.00009 0.00000 -0.00059 -0.00057 2.38441 A44 1.93041 0.00014 0.00000 0.00108 0.00107 1.93148 A45 1.96779 -0.00005 0.00000 -0.00048 -0.00049 1.96729 A46 2.37619 0.00002 0.00000 0.01055 0.01050 2.38669 A47 1.85511 -0.00005 0.00000 -0.00033 -0.00033 1.85477 A48 1.85386 0.00004 0.00000 0.00020 0.00018 1.85405 D1 -0.17798 0.00000 0.00000 -0.00231 -0.00232 -0.18030 D2 2.96459 0.00000 0.00000 -0.00298 -0.00299 2.96160 D3 2.95815 0.00001 0.00000 -0.00190 -0.00191 2.95624 D4 -0.18247 0.00000 0.00000 -0.00257 -0.00257 -0.18505 D5 -3.13720 0.00001 0.00000 0.00047 0.00047 -3.13673 D6 -0.02887 0.00001 0.00000 0.00019 0.00019 -0.02868 D7 0.01017 0.00000 0.00000 0.00003 0.00003 0.01020 D8 3.11850 0.00000 0.00000 -0.00024 -0.00025 3.11824 D9 -3.13653 -0.00002 0.00000 -0.00128 -0.00128 -3.13781 D10 -0.02620 -0.00001 0.00000 -0.00059 -0.00058 -0.02678 D11 1.64377 0.00001 0.00000 -0.00142 -0.00144 1.64233 D12 0.00404 -0.00001 0.00000 -0.00057 -0.00058 0.00346 D13 3.11436 0.00000 0.00000 0.00011 0.00013 3.11449 D14 -1.49885 0.00002 0.00000 -0.00071 -0.00073 -1.49958 D15 -1.37814 0.00002 0.00000 -0.01206 -0.01208 -1.39022 D16 1.79284 0.00002 0.00000 -0.01269 -0.01272 1.78012 D17 0.39376 0.00001 0.00000 0.00507 0.00507 0.39882 D18 2.53844 0.00001 0.00000 0.00423 0.00423 2.54266 D19 -1.73175 0.00000 0.00000 0.00524 0.00524 -1.72652 D20 -2.77711 0.00002 0.00000 0.00572 0.00573 -2.77138 D21 -0.63243 0.00002 0.00000 0.00488 0.00489 -0.62754 D22 1.38057 0.00001 0.00000 0.00589 0.00591 1.38647 D23 -1.30195 0.00001 0.00000 -0.00138 -0.00139 -1.30335 D24 0.84273 0.00001 0.00000 -0.00222 -0.00223 0.84049 D25 2.85573 -0.00001 0.00000 -0.00121 -0.00122 2.85450 D26 -1.21254 0.00016 0.00000 0.01356 0.01362 -1.19893 D27 1.17222 0.00007 0.00000 0.01230 0.01230 1.18452 D28 3.13569 0.00002 0.00000 0.01113 0.01116 -3.13634 D29 0.92395 0.00011 0.00000 0.01279 0.01284 0.93679 D30 -2.97447 0.00002 0.00000 0.01153 0.01153 -2.96295 D31 -1.01101 -0.00003 0.00000 0.01037 0.01039 -1.00062 D32 2.55000 0.00001 0.00000 0.00444 0.00444 2.55444 D33 -1.72293 0.00001 0.00000 0.00500 0.00500 -1.71793 D34 0.39645 0.00001 0.00000 0.00431 0.00431 0.40076 D35 -0.62276 0.00000 0.00000 0.00418 0.00418 -0.61858 D36 1.38749 0.00001 0.00000 0.00474 0.00474 1.39223 D37 -2.77631 0.00000 0.00000 0.00405 0.00405 -2.77226 D38 2.18444 0.00003 0.00000 0.01587 0.01586 2.20030 D39 -0.55008 -0.00002 0.00000 -0.00671 -0.00671 -0.55679 D40 -2.70258 0.00003 0.00000 -0.00604 -0.00603 -2.70861 D41 1.55935 0.00001 0.00000 -0.00692 -0.00692 1.55243 D42 -2.71177 -0.00002 0.00000 -0.00698 -0.00698 -2.71875 D43 1.41892 0.00003 0.00000 -0.00631 -0.00630 1.41262 D44 -0.60234 0.00001 0.00000 -0.00719 -0.00719 -0.60953 D45 1.55515 -0.00002 0.00000 -0.00745 -0.00745 1.54770 D46 -0.59735 0.00003 0.00000 -0.00678 -0.00677 -0.60412 D47 -2.61861 0.00000 0.00000 -0.00766 -0.00766 -2.62627 D48 -1.53404 0.00002 0.00000 -0.00968 -0.00965 -1.54370 D49 0.65335 0.00001 0.00000 -0.01081 -0.01080 0.64256 D50 2.71454 0.00002 0.00000 -0.01029 -0.01027 2.70427 D51 0.65855 0.00003 0.00000 0.00353 0.00358 0.66213 D52 3.13437 0.00004 0.00000 0.01513 0.01517 -3.13365 D53 0.99411 0.00004 0.00000 0.01486 0.01489 1.00899 D54 -1.00955 0.00007 0.00000 0.01503 0.01506 -0.99449 D55 2.05608 -0.00001 0.00000 -0.00139 -0.00136 2.05472 D56 -2.00159 -0.00001 0.00000 -0.00090 -0.00085 -2.00244 D57 0.02393 -0.00001 0.00000 -0.00127 -0.00126 0.02266 D58 -2.05456 0.00002 0.00000 0.00145 0.00144 -2.05311 D59 2.00395 0.00001 0.00000 0.00122 0.00121 2.00516 D60 -0.02241 0.00000 0.00000 0.00143 0.00140 -0.02100 D61 1.65682 0.00002 0.00000 0.00456 0.00458 1.66140 D62 1.71606 -0.00001 0.00000 -0.00013 -0.00009 1.71598 D63 -0.00248 -0.00002 0.00000 -0.00376 -0.00376 -0.00624 D64 3.13456 -0.00001 0.00000 -0.00142 -0.00145 3.13311 D65 -1.47507 0.00001 0.00000 0.00628 0.00631 -1.46876 D66 -1.41582 -0.00002 0.00000 0.00158 0.00164 -1.41419 D67 -3.13437 -0.00003 0.00000 -0.00204 -0.00204 -3.13641 D68 0.00267 -0.00002 0.00000 0.00030 0.00028 0.00294 D69 0.01275 0.00001 0.00000 -0.00110 -0.00107 0.01168 D70 -3.12163 0.00000 0.00000 0.00017 0.00021 -3.12142 D71 1.48193 -0.00001 0.00000 -0.01457 -0.01455 1.46738 D72 1.73248 0.00000 0.00000 -0.01524 -0.01522 1.71726 D73 -0.01694 0.00002 0.00000 0.00063 0.00063 -0.01630 D74 3.12126 0.00003 0.00000 0.00237 0.00235 3.12362 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.095250 0.001800 NO RMS Displacement 0.014174 0.001200 NO Predicted change in Energy=-2.560553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225258 0.055830 0.137101 2 6 0 -0.914963 -0.996044 0.887261 3 6 0 -1.778487 -0.683463 1.866175 4 6 0 -0.591304 1.340807 0.268214 5 1 0 0.586749 -0.254849 -0.515163 6 1 0 -0.693066 -2.024117 0.613070 7 1 0 -2.303575 -1.440258 2.443585 8 1 0 -0.102268 2.143516 -0.277878 9 6 0 -1.732912 1.756579 1.148861 10 1 0 -1.531142 2.746693 1.600217 11 1 0 -2.633308 1.894475 0.502537 12 6 0 -2.052618 0.739414 2.260522 13 1 0 -3.112610 0.852757 2.566711 14 1 0 -1.445450 0.968858 3.163052 15 6 0 -5.482080 0.991159 0.954173 16 6 0 -4.365123 0.299826 -0.923093 17 6 0 -4.844853 -0.801714 -0.318917 18 1 0 -6.498500 1.398748 0.888760 19 1 0 -3.782950 0.519869 -1.791590 20 1 0 -4.820402 -1.855737 -0.492635 21 1 0 -4.908033 1.236472 1.860368 22 8 0 -5.558661 -0.459756 0.840556 23 8 0 -4.724224 1.452712 -0.203603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464538 0.000000 3 C 2.439010 1.342257 0.000000 4 C 1.342515 2.439026 2.839111 0.000000 5 H 1.086888 2.184332 3.383611 2.132512 0.000000 6 H 2.184392 1.086900 2.132080 3.384080 2.457875 7 H 3.446382 2.132537 1.087133 3.924084 4.302716 8 H 2.132081 3.445992 3.924090 1.087067 2.506632 9 C 2.487816 2.883472 2.543702 1.500558 3.492227 10 H 3.329682 3.859542 3.449330 2.152682 4.239051 11 H 3.051698 3.384646 3.039077 2.128669 4.003008 12 C 2.883652 2.488357 1.501744 2.542913 3.957177 13 H 3.856799 3.326901 2.151884 3.446485 4.940648 14 H 3.388048 3.053110 2.126727 3.041052 4.376821 15 C 5.401539 4.981166 4.165658 4.951008 6.367274 16 C 4.280424 4.106126 3.929065 4.092012 4.999511 17 C 4.720592 4.115418 3.767121 4.798728 5.462589 18 H 6.459256 6.075436 5.250663 5.939983 7.409868 19 H 4.073371 4.207088 4.341097 3.886301 4.617762 20 H 5.016573 4.230324 4.023861 5.355563 5.639205 21 H 5.127567 4.677144 3.671544 4.602172 6.169264 22 O 5.404246 4.674797 3.923220 5.314531 6.296510 23 O 4.723141 4.657989 4.186238 4.161269 5.587421 6 7 8 9 10 6 H 0.000000 7 H 2.507074 0.000000 8 H 4.302557 5.009546 0.000000 9 C 3.957527 3.495959 2.200978 0.000000 10 H 4.943425 4.340331 2.435722 1.106688 0.000000 11 H 4.374028 3.872574 2.660307 1.116899 1.773681 12 C 3.492790 2.201694 3.495547 1.540334 2.176490 13 H 4.236427 2.434669 4.338191 2.175030 2.649932 14 H 4.003298 2.656662 3.876075 2.181766 2.368648 15 C 5.669471 4.270015 5.638108 3.831453 4.371405 16 C 4.609177 4.314207 4.689076 3.652897 4.515052 17 C 4.427212 3.807524 5.582847 4.287588 5.220626 18 H 6.745004 5.298568 6.544273 4.786076 5.195938 19 H 4.669222 4.895646 4.298253 3.791881 4.640446 20 H 4.276195 3.889528 6.188775 5.027518 6.031718 21 H 5.472946 3.779977 5.337621 3.295170 3.708347 22 O 5.115955 3.758546 6.148183 4.432105 5.203778 23 O 5.385679 4.608299 4.673886 3.296884 3.888949 11 12 13 14 15 11 H 0.000000 12 C 2.182173 0.000000 13 H 2.361296 1.109135 0.000000 14 H 3.057142 1.111691 1.774408 0.000000 15 C 3.022493 3.678469 2.869464 4.601525 0.000000 16 C 2.752183 3.959333 3.748767 5.066426 2.291214 17 C 3.582618 4.101848 3.750305 5.178317 2.289369 18 H 3.915945 4.699183 3.818099 5.557925 1.097049 19 H 2.911054 4.411560 4.422099 5.496724 3.263184 20 H 4.453969 4.687783 4.428555 5.721249 3.261271 21 H 2.729661 2.925848 1.967156 3.709189 1.100408 22 O 3.770193 3.968205 3.268864 4.934920 1.457370 23 O 2.250715 3.703807 3.260657 4.724282 1.458705 16 17 18 19 20 16 C 0.000000 17 C 1.344827 0.000000 18 H 3.006948 3.005838 0.000000 19 H 1.068472 2.245659 3.915471 0.000000 20 H 2.244777 1.068523 3.913558 2.899499 0.000000 21 H 2.986588 2.984539 1.870813 3.887946 3.886652 22 O 2.260963 1.403864 2.083184 3.322801 2.066686 23 O 1.405620 2.260594 2.084280 2.068308 3.322443 21 22 23 21 H 0.000000 22 O 2.083392 0.000000 23 O 2.083391 2.333257 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.656977 0.359076 -0.913621 2 6 0 -2.074586 1.390764 -0.052625 3 6 0 -1.369826 1.052661 1.038545 4 6 0 -2.329110 -0.932487 -0.750172 5 1 0 -3.359389 0.689959 -1.674186 6 1 0 -2.241558 2.425532 -0.340249 7 1 0 -0.927874 1.794007 1.699561 8 1 0 -2.740592 -1.720672 -1.375602 9 6 0 -1.335936 -1.376155 0.283481 10 1 0 -1.613806 -2.369711 0.683972 11 1 0 -0.351070 -1.517142 -0.224086 12 6 0 -1.173554 -0.379243 1.446419 13 1 0 -0.172230 -0.511314 1.904774 14 1 0 -1.910739 -0.613136 2.244987 15 6 0 2.408949 -0.659141 0.659991 16 6 0 1.591470 0.073782 -1.351032 17 6 0 1.988505 1.160046 -0.664771 18 1 0 3.419101 -1.079556 0.739736 19 1 0 1.142449 -0.126025 -2.299762 20 1 0 2.002127 2.216654 -0.823313 21 1 0 1.703789 -0.909401 1.466847 22 8 0 2.518042 0.792058 0.582229 23 8 0 1.826481 -1.093935 -0.604725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8246170 0.6828475 0.6582692 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.7754304790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002552 0.000819 0.000973 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585958427055E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9984 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 -0.000005498 0.000019541 0.000004228 2 6 0.000014096 0.000047539 -0.000034676 3 6 -0.000014592 -0.000067527 -0.000060921 4 6 0.000004718 -0.000031036 -0.000003725 5 1 -0.000001098 0.000001516 0.000001699 6 1 0.000003176 0.000001949 0.000001193 7 1 -0.000038469 -0.000021767 -0.000023596 8 1 -0.000001422 -0.000003143 -0.000000272 9 6 0.000033942 0.000007910 0.000005287 10 1 0.000013768 -0.000004203 -0.000003430 11 1 0.000018220 0.000023995 -0.000001435 12 6 -0.000071501 0.000103257 0.000045382 13 1 0.000019477 0.000002660 0.000001259 14 1 -0.000026183 0.000010796 0.000014086 15 6 0.000095894 0.000093702 0.000005436 16 6 0.000027932 0.000023005 0.000127332 17 6 0.000047955 -0.000184130 -0.000100684 18 1 0.000019903 0.000029825 0.000005101 19 1 -0.000014843 0.000001021 0.000012288 20 1 -0.000054404 0.000094057 0.000031699 21 1 -0.000039749 -0.000080956 -0.000003071 22 8 0.000024829 0.000020853 0.000026787 23 8 -0.000056149 -0.000088866 -0.000049967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184130 RMS 0.000047782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103568 RMS 0.000024809 Search for a saddle point. Step number 48 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 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00121 0.00008 0.00058 0.00168 0.00455 Eigenvalues --- 0.00714 0.00805 0.00890 0.01046 0.01414 Eigenvalues --- 0.01578 0.01635 0.01811 0.01919 0.02156 Eigenvalues --- 0.02436 0.02582 0.02690 0.03238 0.03340 Eigenvalues --- 0.03405 0.03788 0.03963 0.04746 0.05498 Eigenvalues --- 0.05599 0.05806 0.06319 0.07156 0.07703 Eigenvalues --- 0.08172 0.08714 0.09831 0.10436 0.10703 Eigenvalues --- 0.10979 0.13106 0.14315 0.14958 0.20803 Eigenvalues --- 0.22535 0.23257 0.23615 0.23962 0.24389 Eigenvalues --- 0.24738 0.25016 0.25284 0.25718 0.26472 Eigenvalues --- 0.27347 0.27380 0.28054 0.31472 0.31758 Eigenvalues --- 0.32875 0.34880 0.38410 0.39747 0.42015 Eigenvalues --- 0.64325 0.65135 0.71295 Eigenvectors required to have negative eigenvalues: R18 A46 R12 D62 A42 1 -0.80014 0.21593 0.21313 0.18638 -0.17953 D66 A40 D61 D65 R8 1 0.17252 -0.16892 0.16368 0.14982 0.09347 RFO step: Lambda0=8.410437640D-07 Lambda=-2.90104284D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768542 RMS(Int)= 0.00002841 Iteration 2 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76758 0.00000 0.00000 0.00006 0.00006 2.76763 R2 2.53699 -0.00003 0.00000 0.00009 0.00009 2.53707 R3 2.05392 0.00000 0.00000 -0.00002 -0.00002 2.05390 R4 2.53650 0.00002 0.00000 -0.00007 -0.00007 2.53643 R5 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R6 2.05438 0.00004 0.00000 -0.00016 -0.00016 2.05422 R7 2.83788 0.00010 0.00000 0.00012 0.00013 2.83801 R8 7.11883 0.00001 0.00000 0.02123 0.02121 7.14004 R9 2.05426 0.00000 0.00000 -0.00006 -0.00006 2.05420 R10 2.83564 0.00000 0.00000 0.00012 0.00012 2.83576 R11 7.19518 -0.00005 0.00000 0.01068 0.01067 7.20585 R12 7.35014 -0.00001 0.00000 0.01696 0.01697 7.36712 R13 2.09134 0.00000 0.00000 -0.00010 -0.00010 2.09124 R14 2.11063 -0.00001 0.00000 0.00006 0.00006 2.11069 R15 2.91081 0.00003 0.00000 -0.00004 -0.00004 2.91077 R16 2.09596 -0.00004 0.00000 0.00000 0.00001 2.09597 R17 2.10079 0.00000 0.00000 0.00005 0.00005 2.10084 R18 3.71739 -0.00003 0.00000 0.02577 0.02578 3.74316 R19 2.07312 -0.00001 0.00000 0.00006 0.00006 2.07318 R20 2.07947 -0.00005 0.00000 -0.00054 -0.00053 2.07894 R21 2.75403 0.00004 0.00000 -0.00003 -0.00003 2.75400 R22 2.75655 -0.00005 0.00000 -0.00026 -0.00026 2.75629 R23 2.54135 -0.00005 0.00000 0.00009 0.00009 2.54144 R24 2.01912 -0.00002 0.00000 0.00003 0.00003 2.01915 R25 2.65624 -0.00007 0.00000 -0.00029 -0.00029 2.65594 R26 2.01922 -0.00010 0.00000 -0.00023 -0.00022 2.01899 R27 2.65292 0.00003 0.00000 -0.00027 -0.00028 2.65264 A1 2.10484 0.00001 0.00000 -0.00020 -0.00020 2.10464 A2 2.04196 -0.00001 0.00000 0.00007 0.00007 2.04203 A3 2.13637 -0.00001 0.00000 0.00013 0.00013 2.13650 A4 2.10514 0.00001 0.00000 -0.00020 -0.00020 2.10494 A5 2.04204 -0.00001 0.00000 0.00008 0.00008 2.04212 A6 2.13601 0.00000 0.00000 0.00012 0.00012 2.13613 A7 2.13646 0.00001 0.00000 -0.00060 -0.00061 2.13585 A8 2.12892 -0.00002 0.00000 -0.00002 -0.00003 2.12889 A9 1.66426 0.00001 0.00000 0.00379 0.00380 1.66805 A10 2.01744 0.00001 0.00000 0.00062 0.00063 2.01807 A11 1.60427 0.00003 0.00000 0.00100 0.00099 1.60526 A12 2.13536 -0.00001 0.00000 0.00016 0.00016 2.13552 A13 2.12934 0.00001 0.00000 -0.00041 -0.00041 2.12893 A14 2.01803 -0.00001 0.00000 0.00024 0.00024 2.01828 A15 1.55674 0.00002 0.00000 0.00710 0.00709 1.56383 A16 1.92681 0.00000 0.00000 0.00043 0.00043 1.92724 A17 1.88379 -0.00002 0.00000 -0.00025 -0.00025 1.88354 A18 1.98067 0.00000 0.00000 -0.00053 -0.00053 1.98013 A19 1.84682 0.00000 0.00000 0.00007 0.00007 1.84689 A20 1.91165 0.00000 0.00000 0.00019 0.00019 1.91184 A21 1.90905 0.00002 0.00000 0.00013 0.00013 1.90918 A22 1.98043 -0.00002 0.00000 -0.00094 -0.00094 1.97949 A23 1.92172 -0.00003 0.00000 0.00060 0.00060 1.92232 A24 1.88498 0.00002 0.00000 0.00004 0.00004 1.88502 A25 1.90722 0.00005 0.00000 0.00056 0.00057 1.90779 A26 1.91374 -0.00002 0.00000 0.00001 0.00001 1.91375 A27 1.85121 -0.00001 0.00000 -0.00023 -0.00023 1.85098 A28 2.48663 -0.00003 0.00000 -0.00403 -0.00402 2.48260 A29 2.03712 -0.00003 0.00000 -0.00015 -0.00014 2.03698 A30 1.89289 0.00001 0.00000 0.00004 0.00005 1.89293 A31 1.89280 0.00000 0.00000 -0.00015 -0.00015 1.89266 A32 1.88973 0.00001 0.00000 -0.00026 -0.00028 1.88946 A33 1.88815 0.00004 0.00000 0.00042 0.00042 1.88857 A34 1.85504 -0.00003 0.00000 0.00012 0.00012 1.85517 A35 2.38653 -0.00002 0.00000 -0.00007 -0.00007 2.38646 A36 1.92914 0.00004 0.00000 0.00018 0.00018 1.92932 A37 1.96747 -0.00002 0.00000 -0.00011 -0.00010 1.96737 A38 1.51528 -0.00003 0.00000 -0.01021 -0.01021 1.50507 A39 1.67764 0.00004 0.00000 0.00532 0.00532 1.68296 A40 1.49790 -0.00003 0.00000 0.00580 0.00579 1.50368 A41 1.79798 -0.00002 0.00000 -0.01027 -0.01028 1.78769 A42 1.34999 -0.00002 0.00000 0.00826 0.00826 1.35825 A43 2.38441 0.00002 0.00000 0.00024 0.00024 2.38466 A44 1.93148 -0.00004 0.00000 -0.00015 -0.00014 1.93134 A45 1.96729 0.00002 0.00000 -0.00009 -0.00011 1.96719 A46 2.38669 0.00003 0.00000 -0.00082 -0.00085 2.38584 A47 1.85477 0.00000 0.00000 0.00000 -0.00001 1.85476 A48 1.85405 0.00002 0.00000 -0.00014 -0.00014 1.85391 D1 -0.18030 0.00001 0.00000 -0.00172 -0.00172 -0.18202 D2 2.96160 0.00002 0.00000 -0.00140 -0.00140 2.96019 D3 2.95624 0.00000 0.00000 -0.00203 -0.00203 2.95421 D4 -0.18505 0.00001 0.00000 -0.00171 -0.00172 -0.18676 D5 -3.13673 -0.00001 0.00000 -0.00034 -0.00034 -3.13706 D6 -0.02868 -0.00001 0.00000 -0.00064 -0.00064 -0.02932 D7 0.01020 0.00000 0.00000 -0.00001 -0.00001 0.01019 D8 3.11824 0.00000 0.00000 -0.00031 -0.00031 3.11794 D9 -3.13781 0.00001 0.00000 0.00085 0.00085 -3.13696 D10 -0.02678 0.00000 0.00000 0.00056 0.00056 -0.02622 D11 1.64233 0.00004 0.00000 0.00415 0.00415 1.64648 D12 0.00346 0.00000 0.00000 0.00052 0.00052 0.00398 D13 3.11449 -0.00001 0.00000 0.00022 0.00022 3.11472 D14 -1.49958 0.00003 0.00000 0.00382 0.00381 -1.49577 D15 -1.39022 -0.00001 0.00000 -0.00376 -0.00377 -1.39398 D16 1.78012 0.00001 0.00000 -0.00347 -0.00348 1.77663 D17 0.39882 -0.00001 0.00000 0.00255 0.00255 0.40137 D18 2.54266 0.00002 0.00000 0.00307 0.00306 2.54573 D19 -1.72652 0.00000 0.00000 0.00313 0.00313 -1.72339 D20 -2.77138 -0.00003 0.00000 0.00225 0.00226 -2.76912 D21 -0.62754 0.00001 0.00000 0.00277 0.00277 -0.62477 D22 1.38647 -0.00001 0.00000 0.00283 0.00283 1.38931 D23 -1.30335 -0.00005 0.00000 -0.00257 -0.00257 -1.30592 D24 0.84049 -0.00001 0.00000 -0.00206 -0.00206 0.83844 D25 2.85450 -0.00003 0.00000 -0.00199 -0.00199 2.85251 D26 -1.19893 0.00002 0.00000 0.00875 0.00875 -1.19018 D27 1.18452 0.00003 0.00000 0.00817 0.00816 1.19268 D28 -3.13634 0.00005 0.00000 0.00840 0.00842 -3.12792 D29 0.93679 0.00000 0.00000 0.00924 0.00924 0.94603 D30 -2.96295 0.00002 0.00000 0.00866 0.00865 -2.95429 D31 -1.00062 0.00004 0.00000 0.00888 0.00891 -0.99171 D32 2.55444 0.00001 0.00000 0.00398 0.00398 2.55842 D33 -1.71793 -0.00001 0.00000 0.00415 0.00415 -1.71378 D34 0.40076 0.00000 0.00000 0.00379 0.00380 0.40456 D35 -0.61858 0.00000 0.00000 0.00369 0.00369 -0.61489 D36 1.39223 -0.00001 0.00000 0.00387 0.00387 1.39610 D37 -2.77226 0.00000 0.00000 0.00351 0.00351 -2.76875 D38 2.20030 0.00003 0.00000 0.01022 0.01022 2.21052 D39 -0.55679 0.00001 0.00000 -0.00447 -0.00448 -0.56127 D40 -2.70861 0.00002 0.00000 -0.00501 -0.00501 -2.71362 D41 1.55243 0.00001 0.00000 -0.00506 -0.00506 1.54737 D42 -2.71875 0.00001 0.00000 -0.00479 -0.00479 -2.72354 D43 1.41262 0.00002 0.00000 -0.00533 -0.00533 1.40729 D44 -0.60953 0.00001 0.00000 -0.00537 -0.00537 -0.61490 D45 1.54770 0.00000 0.00000 -0.00505 -0.00505 1.54265 D46 -0.60412 0.00001 0.00000 -0.00559 -0.00559 -0.60971 D47 -2.62627 0.00000 0.00000 -0.00564 -0.00563 -2.63190 D48 -1.54370 0.00002 0.00000 0.00003 0.00005 -1.54365 D49 0.64256 0.00001 0.00000 -0.00035 -0.00034 0.64221 D50 2.70427 0.00002 0.00000 -0.00018 -0.00017 2.70409 D51 0.66213 0.00002 0.00000 -0.00174 -0.00173 0.66040 D52 -3.13365 0.00003 0.00000 0.01024 0.01023 -3.12341 D53 1.00899 0.00002 0.00000 0.01050 0.01050 1.01949 D54 -0.99449 0.00003 0.00000 0.01028 0.01028 -0.98421 D55 2.05472 -0.00001 0.00000 -0.00078 -0.00078 2.05394 D56 -2.00244 -0.00003 0.00000 -0.00112 -0.00111 -2.00355 D57 0.02266 0.00000 0.00000 -0.00069 -0.00069 0.02197 D58 -2.05311 -0.00002 0.00000 -0.00027 -0.00028 -2.05339 D59 2.00516 -0.00001 0.00000 -0.00026 -0.00028 2.00488 D60 -0.02100 -0.00002 0.00000 -0.00023 -0.00023 -0.02124 D61 1.66140 0.00002 0.00000 -0.00322 -0.00321 1.65819 D62 1.71598 0.00002 0.00000 -0.00627 -0.00626 1.70972 D63 -0.00624 -0.00001 0.00000 -0.00017 -0.00017 -0.00641 D64 3.13311 -0.00001 0.00000 -0.00091 -0.00092 3.13219 D65 -1.46876 0.00001 0.00000 -0.00396 -0.00394 -1.47271 D66 -1.41419 0.00001 0.00000 -0.00701 -0.00699 -1.42118 D67 -3.13641 -0.00002 0.00000 -0.00091 -0.00090 -3.13730 D68 0.00294 -0.00003 0.00000 -0.00165 -0.00165 0.00130 D69 0.01168 0.00003 0.00000 0.00114 0.00114 0.01282 D70 -3.12142 0.00002 0.00000 0.00059 0.00060 -3.12082 D71 1.46738 -0.00002 0.00000 -0.00728 -0.00729 1.46009 D72 1.71726 -0.00001 0.00000 -0.00679 -0.00679 1.71046 D73 -0.01630 0.00001 0.00000 0.00144 0.00144 -0.01487 D74 3.12362 0.00001 0.00000 0.00089 0.00088 3.12450 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.041616 0.001800 NO RMS Displacement 0.007701 0.001200 NO Predicted change in Energy=-1.031707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219944 0.060853 0.137440 2 6 0 -0.910320 -0.993566 0.883458 3 6 0 -1.774220 -0.684048 1.862967 4 6 0 -0.587238 1.345201 0.271670 5 1 0 0.593607 -0.247388 -0.514035 6 1 0 -0.688357 -2.020730 0.605946 7 1 0 -2.298970 -1.443061 2.437606 8 1 0 -0.097795 2.150008 -0.270900 9 6 0 -1.731357 1.756855 1.151097 10 1 0 -1.533899 2.747430 1.603222 11 1 0 -2.631343 1.891686 0.503507 12 6 0 -2.048537 0.737668 2.261600 13 1 0 -3.107753 0.850012 2.570849 14 1 0 -1.439248 0.965409 3.163162 15 6 0 -5.486204 0.995352 0.949914 16 6 0 -4.366642 0.290491 -0.920326 17 6 0 -4.858508 -0.805706 -0.316087 18 1 0 -6.499115 1.410763 0.879018 19 1 0 -3.778576 0.503693 -1.786577 20 1 0 -4.842424 -1.860175 -0.487329 21 1 0 -4.914573 1.238247 1.857944 22 8 0 -5.573664 -0.455204 0.839821 23 8 0 -4.719958 1.447984 -0.205686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464569 0.000000 3 C 2.438871 1.342222 0.000000 4 C 1.342562 2.438954 2.838839 0.000000 5 H 1.086875 2.184392 3.383403 2.132619 0.000000 6 H 2.184467 1.086898 2.132116 3.384000 2.458156 7 H 3.445993 2.132081 1.087048 3.923737 4.302188 8 H 2.132189 3.445982 3.923731 1.087037 2.506922 9 C 2.487628 2.882802 2.542952 1.500620 3.492150 10 H 3.330569 3.860306 3.449677 2.153009 4.240046 11 H 3.049722 3.380971 3.035984 2.128559 4.001417 12 C 2.883380 2.488369 1.501811 2.542501 3.956691 13 H 3.857939 3.327879 2.152382 3.447381 4.941747 14 H 3.385250 3.051950 2.126834 3.038239 4.373232 15 C 5.409889 4.989882 4.175270 4.958052 6.375865 16 C 4.285640 4.104704 3.926461 4.100873 5.005842 17 C 4.740558 4.130664 3.778347 4.818258 5.484201 18 H 6.465306 6.084032 5.261276 5.943355 7.415980 19 H 4.069621 4.194968 4.329820 3.889621 4.615134 20 H 5.044602 4.253411 4.039931 5.381182 5.670293 21 H 5.136724 4.686646 3.681991 4.610156 6.178466 22 O 5.424202 4.694519 3.941443 5.331857 6.317542 23 O 4.721440 4.654110 4.183570 4.161468 5.585995 6 7 8 9 10 6 H 0.000000 7 H 2.506542 0.000000 8 H 4.302636 5.009123 0.000000 9 C 3.956664 3.495247 2.201174 0.000000 10 H 4.944174 4.340708 2.435495 1.106637 0.000000 11 H 4.369519 3.869335 2.661823 1.116928 1.773712 12 C 3.492855 2.202107 3.494803 1.540312 2.176570 13 H 4.237391 2.435173 4.338822 2.175438 2.648305 14 H 4.002526 2.658248 3.872409 2.181770 2.370227 15 C 5.677535 4.279900 5.644339 3.836566 4.372334 16 C 4.604458 4.307688 4.701341 3.658653 4.519876 17 C 4.440336 3.813171 5.603809 4.300979 5.230827 18 H 6.753860 5.311754 6.545661 4.788040 5.192737 19 H 4.652561 4.880861 4.307642 3.793606 4.643670 20 H 4.298523 3.898511 6.216101 5.044411 6.045392 21 H 5.481727 3.790356 5.344589 3.301735 3.710994 22 O 5.135347 3.775235 6.164898 4.444482 5.211463 23 O 5.380012 4.605032 4.675626 3.296665 3.887375 11 12 13 14 15 11 H 0.000000 12 C 2.182272 0.000000 13 H 2.363463 1.109142 0.000000 14 H 3.058243 1.111716 1.774278 0.000000 15 C 3.025380 3.688425 2.881941 4.612724 0.000000 16 C 2.757243 3.962099 3.753154 5.069519 2.290861 17 C 3.592760 4.113686 3.760445 5.189736 2.289229 18 H 3.915604 4.708741 3.831197 5.569373 1.097078 19 H 2.913272 4.408573 4.422342 5.494138 3.262837 20 H 4.466217 4.702255 4.439217 5.735121 3.261005 21 H 2.733975 2.937291 1.980797 3.722354 1.100127 22 O 3.778658 3.983833 3.283408 4.950702 1.457355 23 O 2.249920 3.705204 3.265873 4.727058 1.458568 16 17 18 19 20 16 C 0.000000 17 C 1.344874 0.000000 18 H 3.006674 3.005429 0.000000 19 H 1.068489 2.245689 3.915291 0.000000 20 H 2.244820 1.068404 3.912872 2.899601 0.000000 21 H 2.986177 2.984510 1.870517 3.887492 3.886609 22 O 2.260769 1.403717 2.083226 3.322618 2.066393 23 O 1.405465 2.260643 2.084074 2.068116 3.322384 21 22 23 21 H 0.000000 22 O 2.082968 0.000000 23 O 2.083371 2.333243 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.662643 0.367161 -0.909964 2 6 0 -2.076810 1.392621 -0.043827 3 6 0 -1.371984 1.046469 1.044731 4 6 0 -2.336264 -0.925872 -0.755003 5 1 0 -3.366380 0.703722 -1.666786 6 1 0 -2.241601 2.429408 -0.325364 7 1 0 -0.928382 1.783314 1.709524 8 1 0 -2.750314 -1.709814 -1.384008 9 6 0 -1.340837 -1.376525 0.273539 10 1 0 -1.616219 -2.373704 0.666532 11 1 0 -0.356565 -1.511594 -0.236847 12 6 0 -1.178589 -0.388348 1.443899 13 1 0 -0.178565 -0.525400 1.903642 14 1 0 -1.917867 -0.626352 2.239346 15 6 0 2.411979 -0.673514 0.649557 16 6 0 1.591729 0.092391 -1.347597 17 6 0 2.002857 1.166162 -0.649975 18 1 0 3.418641 -1.104078 0.719028 19 1 0 1.135974 -0.091158 -2.296420 20 1 0 2.026237 2.224379 -0.795285 21 1 0 1.708779 -0.927444 1.456594 22 8 0 2.533883 0.777509 0.589937 23 8 0 1.819822 -1.086828 -0.617701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8272500 0.6801033 0.6556148 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6040416765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004701 -0.000139 0.000887 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585974706945E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9984 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 -0.000009671 0.000061894 0.000000054 2 6 0.000088725 0.000075155 -0.000087099 3 6 -0.000066856 -0.000088857 0.000000739 4 6 0.000002318 -0.000064062 -0.000009133 5 1 -0.000005016 0.000005337 0.000000244 6 1 0.000004457 0.000006446 0.000002568 7 1 -0.000099569 -0.000005059 0.000026266 8 1 -0.000004690 -0.000005455 -0.000001796 9 6 0.000015553 0.000019423 0.000000105 10 1 0.000024380 -0.000007056 -0.000002124 11 1 -0.000002988 0.000019385 0.000013786 12 6 -0.000085995 0.000066938 0.000038641 13 1 0.000112181 -0.000020288 -0.000051757 14 1 -0.000028340 0.000008303 0.000010048 15 6 -0.000002219 0.000101250 0.000075947 16 6 0.000026114 -0.000051788 -0.000001827 17 6 0.000164678 -0.000124470 -0.000126581 18 1 0.000014955 0.000030518 0.000005735 19 1 -0.000008417 -0.000005931 0.000001471 20 1 -0.000038700 0.000038802 0.000001447 21 1 -0.000018023 -0.000025923 0.000048072 22 8 -0.000081891 0.000014258 0.000084008 23 8 -0.000000985 -0.000048822 -0.000028814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164678 RMS 0.000052069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165643 RMS 0.000030144 Search for a saddle point. Step number 49 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 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00112 0.00001 0.00052 0.00167 0.00450 Eigenvalues --- 0.00708 0.00800 0.00889 0.01044 0.01411 Eigenvalues --- 0.01566 0.01637 0.01810 0.01917 0.02156 Eigenvalues --- 0.02436 0.02580 0.02690 0.03238 0.03340 Eigenvalues --- 0.03404 0.03788 0.03961 0.04746 0.05498 Eigenvalues --- 0.05596 0.05806 0.06318 0.07156 0.07703 Eigenvalues --- 0.08171 0.08713 0.09831 0.10436 0.10703 Eigenvalues --- 0.10979 0.13088 0.14314 0.14957 0.20802 Eigenvalues --- 0.22527 0.23252 0.23608 0.23960 0.24383 Eigenvalues --- 0.24738 0.25013 0.25283 0.25713 0.26471 Eigenvalues --- 0.27346 0.27380 0.28054 0.31469 0.31754 Eigenvalues --- 0.32867 0.34877 0.38408 0.39748 0.42014 Eigenvalues --- 0.64322 0.65129 0.71294 Eigenvectors required to have negative eigenvalues: R18 R12 A46 D62 A42 1 -0.77156 0.25837 0.22351 0.18396 -0.17741 D66 A40 D61 D65 R8 1 0.17116 -0.16870 0.16387 0.15107 0.14655 RFO step: Lambda0=2.182522425D-08 Lambda=-1.76401395D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.03713231 RMS(Int)= 0.00071489 Iteration 2 RMS(Cart)= 0.00093540 RMS(Int)= 0.00017380 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00017380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76763 0.00001 0.00000 0.00006 0.00007 2.76771 R2 2.53707 -0.00006 0.00000 -0.00003 0.00001 2.53708 R3 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R4 2.53643 0.00010 0.00000 0.00024 0.00022 2.53665 R5 2.05394 -0.00001 0.00000 0.00002 0.00002 2.05396 R6 2.05422 0.00008 0.00000 0.00051 0.00046 2.05468 R7 2.83801 0.00006 0.00000 -0.00005 -0.00009 2.83792 R8 7.14004 -0.00002 0.00000 0.15858 0.15833 7.29837 R9 2.05420 -0.00001 0.00000 -0.00005 -0.00005 2.05416 R10 2.83576 -0.00001 0.00000 -0.00001 0.00002 2.83578 R11 7.20585 -0.00005 0.00000 0.13122 0.13102 7.33687 R12 7.36712 0.00000 0.00000 0.18661 0.18688 7.55400 R13 2.09124 0.00000 0.00000 -0.00021 -0.00021 2.09103 R14 2.11069 0.00000 0.00000 0.00048 0.00048 2.11116 R15 2.91077 0.00001 0.00000 -0.00008 -0.00010 2.91067 R16 2.09597 -0.00011 0.00000 -0.00253 -0.00228 2.09369 R17 2.10084 -0.00001 0.00000 0.00003 0.00003 2.10087 R18 3.74316 -0.00001 0.00000 0.05968 0.05988 3.80304 R19 2.07318 0.00000 0.00000 0.00008 0.00008 2.07326 R20 2.07894 0.00001 0.00000 -0.00027 -0.00016 2.07878 R21 2.75400 0.00008 0.00000 0.00121 0.00133 2.75533 R22 2.75629 0.00004 0.00000 -0.00008 -0.00013 2.75616 R23 2.54144 -0.00005 0.00000 0.00021 0.00022 2.54166 R24 2.01915 -0.00001 0.00000 0.00020 0.00020 2.01936 R25 2.65594 0.00002 0.00000 -0.00065 -0.00071 2.65523 R26 2.01899 -0.00005 0.00000 -0.00064 -0.00061 2.01838 R27 2.65264 0.00017 0.00000 0.00243 0.00235 2.65499 A1 2.10464 0.00002 0.00000 -0.00012 -0.00013 2.10451 A2 2.04203 0.00000 0.00000 0.00003 0.00003 2.04206 A3 2.13650 -0.00001 0.00000 0.00009 0.00010 2.13660 A4 2.10494 0.00000 0.00000 0.00026 0.00020 2.10514 A5 2.04212 -0.00001 0.00000 -0.00012 -0.00009 2.04203 A6 2.13613 0.00000 0.00000 -0.00014 -0.00011 2.13602 A7 2.13585 0.00006 0.00000 0.00295 0.00265 2.13850 A8 2.12889 -0.00005 0.00000 -0.00103 -0.00092 2.12797 A9 1.66805 0.00000 0.00000 0.01580 0.01601 1.68406 A10 2.01807 -0.00001 0.00000 -0.00191 -0.00171 2.01636 A11 1.60526 0.00004 0.00000 -0.00698 -0.00734 1.59792 A12 2.13552 -0.00001 0.00000 0.00016 0.00016 2.13569 A13 2.12893 0.00002 0.00000 -0.00041 -0.00042 2.12851 A14 2.01828 -0.00001 0.00000 0.00024 0.00025 2.01852 A15 1.56383 0.00001 0.00000 0.02207 0.02159 1.58542 A16 1.92724 -0.00001 0.00000 0.00033 0.00037 1.92761 A17 1.88354 0.00000 0.00000 -0.00050 -0.00054 1.88300 A18 1.98013 0.00000 0.00000 -0.00073 -0.00073 1.97940 A19 1.84689 0.00000 0.00000 0.00061 0.00061 1.84750 A20 1.91184 0.00001 0.00000 0.00042 0.00039 1.91222 A21 1.90918 0.00000 0.00000 -0.00006 -0.00002 1.90916 A22 1.97949 0.00001 0.00000 -0.00016 -0.00023 1.97926 A23 1.92232 -0.00001 0.00000 -0.00132 -0.00153 1.92079 A24 1.88502 0.00000 0.00000 0.00031 0.00045 1.88547 A25 1.90779 0.00001 0.00000 0.00213 0.00232 1.91010 A26 1.91375 -0.00001 0.00000 -0.00040 -0.00047 1.91328 A27 1.85098 -0.00001 0.00000 -0.00063 -0.00061 1.85037 A28 2.48260 0.00002 0.00000 -0.01636 -0.01633 2.46627 A29 2.03698 -0.00002 0.00000 -0.00164 -0.00137 2.03560 A30 1.89293 0.00002 0.00000 0.00042 0.00038 1.89331 A31 1.89266 0.00001 0.00000 -0.00064 -0.00060 1.89205 A32 1.88946 0.00003 0.00000 0.00229 0.00215 1.89161 A33 1.88857 0.00002 0.00000 0.00048 0.00022 1.88879 A34 1.85517 -0.00006 0.00000 -0.00087 -0.00076 1.85441 A35 2.38646 -0.00001 0.00000 -0.00056 -0.00058 2.38588 A36 1.92932 0.00001 0.00000 0.00118 0.00121 1.93053 A37 1.96737 0.00000 0.00000 -0.00062 -0.00063 1.96673 A38 1.50507 -0.00002 0.00000 -0.04960 -0.04944 1.45563 A39 1.68296 0.00004 0.00000 0.03775 0.03769 1.72065 A40 1.50368 -0.00002 0.00000 0.01635 0.01600 1.51968 A41 1.78769 -0.00001 0.00000 -0.05290 -0.05295 1.73475 A42 1.35825 -0.00003 0.00000 0.02877 0.02852 1.38676 A43 2.38466 0.00000 0.00000 0.00251 0.00278 2.38743 A44 1.93134 -0.00002 0.00000 -0.00174 -0.00165 1.92969 A45 1.96719 0.00002 0.00000 -0.00078 -0.00112 1.96606 A46 2.38584 -0.00001 0.00000 0.00748 0.00673 2.39257 A47 1.85476 0.00001 0.00000 0.00074 0.00059 1.85535 A48 1.85391 0.00007 0.00000 0.00069 0.00062 1.85452 D1 -0.18202 0.00001 0.00000 -0.00127 -0.00137 -0.18339 D2 2.96019 0.00001 0.00000 -0.00168 -0.00178 2.95841 D3 2.95421 0.00001 0.00000 -0.00117 -0.00121 2.95300 D4 -0.18676 0.00001 0.00000 -0.00158 -0.00162 -0.18838 D5 -3.13706 0.00000 0.00000 0.00011 0.00017 -3.13689 D6 -0.02932 0.00000 0.00000 -0.00014 -0.00014 -0.02945 D7 0.01019 0.00000 0.00000 0.00001 0.00000 0.01019 D8 3.11794 0.00001 0.00000 -0.00024 -0.00031 3.11763 D9 -3.13696 -0.00001 0.00000 -0.00105 -0.00111 -3.13807 D10 -0.02622 -0.00001 0.00000 -0.00045 -0.00035 -0.02657 D11 1.64648 0.00002 0.00000 0.00115 0.00097 1.64745 D12 0.00398 0.00000 0.00000 -0.00061 -0.00067 0.00331 D13 3.11472 -0.00001 0.00000 -0.00002 0.00009 3.11481 D14 -1.49577 0.00002 0.00000 0.00158 0.00140 -1.49437 D15 -1.39398 0.00002 0.00000 -0.02559 -0.02579 -1.41977 D16 1.77663 0.00003 0.00000 -0.02616 -0.02651 1.75012 D17 0.40137 0.00000 0.00000 0.00331 0.00328 0.40465 D18 2.54573 0.00001 0.00000 0.00498 0.00499 2.55071 D19 -1.72339 0.00000 0.00000 0.00371 0.00370 -1.71969 D20 -2.76912 -0.00001 0.00000 0.00395 0.00406 -2.76506 D21 -0.62477 0.00001 0.00000 0.00562 0.00577 -0.61900 D22 1.38931 -0.00001 0.00000 0.00434 0.00448 1.39379 D23 -1.30592 -0.00002 0.00000 -0.01086 -0.01092 -1.31683 D24 0.83844 0.00000 0.00000 -0.00919 -0.00921 0.82923 D25 2.85251 -0.00001 0.00000 -0.01046 -0.01050 2.84201 D26 -1.19018 0.00006 0.00000 0.04406 0.04429 -1.14589 D27 1.19268 0.00005 0.00000 0.04279 0.04262 1.23530 D28 -3.12792 0.00007 0.00000 0.04256 0.04301 -3.08491 D29 0.94603 0.00001 0.00000 0.04369 0.04395 0.98998 D30 -2.95429 0.00001 0.00000 0.04242 0.04228 -2.91202 D31 -0.99171 0.00002 0.00000 0.04218 0.04267 -0.94904 D32 2.55842 -0.00001 0.00000 0.00314 0.00320 2.56161 D33 -1.71378 -0.00001 0.00000 0.00376 0.00382 -1.70996 D34 0.40456 -0.00001 0.00000 0.00286 0.00294 0.40750 D35 -0.61489 0.00000 0.00000 0.00290 0.00291 -0.61198 D36 1.39610 0.00000 0.00000 0.00352 0.00353 1.39963 D37 -2.76875 0.00000 0.00000 0.00263 0.00266 -2.76609 D38 2.21052 0.00000 0.00000 0.04905 0.04888 2.25939 D39 -0.56127 0.00001 0.00000 -0.00442 -0.00446 -0.56573 D40 -2.71362 0.00000 0.00000 -0.00419 -0.00405 -2.71767 D41 1.54737 0.00001 0.00000 -0.00442 -0.00437 1.54300 D42 -2.72354 0.00001 0.00000 -0.00465 -0.00471 -2.72825 D43 1.40729 0.00001 0.00000 -0.00442 -0.00430 1.40300 D44 -0.61490 0.00002 0.00000 -0.00464 -0.00462 -0.61952 D45 1.54265 0.00001 0.00000 -0.00559 -0.00565 1.53699 D46 -0.60971 0.00001 0.00000 -0.00536 -0.00524 -0.61495 D47 -2.63190 0.00002 0.00000 -0.00558 -0.00556 -2.63747 D48 -1.54365 0.00000 0.00000 -0.03107 -0.03075 -1.57440 D49 0.64221 0.00002 0.00000 -0.03070 -0.03048 0.61174 D50 2.70409 0.00001 0.00000 -0.03043 -0.03017 2.67392 D51 0.66040 0.00004 0.00000 0.02048 0.02081 0.68121 D52 -3.12341 0.00004 0.00000 0.04808 0.04814 -3.07527 D53 1.01949 0.00001 0.00000 0.04684 0.04688 1.06637 D54 -0.98421 0.00006 0.00000 0.04644 0.04654 -0.93767 D55 2.05394 0.00000 0.00000 -0.00183 -0.00168 2.05226 D56 -2.00355 0.00001 0.00000 -0.00206 -0.00169 -2.00523 D57 0.02197 0.00001 0.00000 -0.00084 -0.00077 0.02120 D58 -2.05339 -0.00001 0.00000 -0.00007 -0.00021 -2.05360 D59 2.00488 -0.00001 0.00000 0.00209 0.00176 2.00664 D60 -0.02124 -0.00001 0.00000 -0.00035 -0.00046 -0.02169 D61 1.65819 0.00002 0.00000 -0.00043 -0.00035 1.65784 D62 1.70972 0.00002 0.00000 -0.01422 -0.01390 1.69582 D63 -0.00641 -0.00001 0.00000 -0.00308 -0.00307 -0.00948 D64 3.13219 -0.00001 0.00000 -0.00181 -0.00205 3.13015 D65 -1.47271 0.00003 0.00000 -0.00074 -0.00049 -1.47320 D66 -1.42118 0.00003 0.00000 -0.01453 -0.01404 -1.43522 D67 -3.13730 -0.00001 0.00000 -0.00338 -0.00321 -3.14051 D68 0.00130 -0.00001 0.00000 -0.00212 -0.00219 -0.00089 D69 0.01282 0.00001 0.00000 0.00151 0.00162 0.01444 D70 -3.12082 0.00002 0.00000 0.00128 0.00152 -3.11930 D71 1.46009 -0.00004 0.00000 -0.04497 -0.04491 1.41518 D72 1.71046 -0.00002 0.00000 -0.04506 -0.04502 1.66544 D73 -0.01487 0.00000 0.00000 0.00181 0.00181 -0.01305 D74 3.12450 0.00000 0.00000 0.00276 0.00258 3.12708 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.237938 0.001800 NO RMS Displacement 0.037573 0.001200 NO Predicted change in Energy=-6.696043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199369 0.085471 0.139623 2 6 0 -0.877954 -0.982023 0.877900 3 6 0 -1.744988 -0.689557 1.860032 4 6 0 -0.581791 1.364466 0.282484 5 1 0 0.618029 -0.208788 -0.513446 6 1 0 -0.645095 -2.004561 0.592305 7 1 0 -2.263334 -1.456818 2.429967 8 1 0 -0.101686 2.178785 -0.254156 9 6 0 -1.731444 1.755946 1.163922 10 1 0 -1.548117 2.746869 1.620934 11 1 0 -2.633310 1.880595 0.516473 12 6 0 -2.033669 0.726346 2.268907 13 1 0 -3.091648 0.822761 2.583394 14 1 0 -1.423755 0.955532 3.169700 15 6 0 -5.487254 1.016765 0.932272 16 6 0 -4.378240 0.246594 -0.918614 17 6 0 -4.931971 -0.821618 -0.317527 18 1 0 -6.477374 1.481148 0.844603 19 1 0 -3.767609 0.426290 -1.776949 20 1 0 -4.968336 -1.876149 -0.483169 21 1 0 -4.917619 1.238975 1.846728 22 8 0 -5.644091 -0.429093 0.828215 23 8 0 -4.684415 1.423839 -0.215316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464607 0.000000 3 C 2.439142 1.342337 0.000000 4 C 1.342566 2.438902 2.839137 0.000000 5 H 1.086843 2.184423 3.383547 2.132651 0.000000 6 H 2.184451 1.086909 2.132166 3.383835 2.458245 7 H 3.447358 2.133921 1.087289 3.924145 4.303895 8 H 2.132268 3.445990 3.923980 1.087013 2.507135 9 C 2.487353 2.882139 2.542683 1.500630 3.491957 10 H 3.331132 3.860810 3.450356 2.153201 4.240717 11 H 3.047713 3.377350 3.033142 2.128350 3.999684 12 C 2.882573 2.487791 1.501765 2.541854 3.955688 13 H 3.857576 3.326619 2.150314 3.447755 4.941277 14 H 3.381937 3.050306 2.127144 3.035152 4.369221 15 C 5.427460 5.024317 4.216257 4.960513 6.392696 16 C 4.313790 4.121768 3.940973 4.135855 5.033313 17 C 4.840384 4.229638 3.862132 4.905410 5.587169 18 H 6.469795 6.117338 5.304576 5.923469 7.419227 19 H 4.064694 4.169134 4.308566 3.907796 4.607992 20 H 5.194118 4.402635 4.157951 5.507230 5.829964 21 H 5.148462 4.710664 3.712816 4.611076 6.189495 22 O 5.512162 4.798361 4.041718 5.398292 6.408021 23 O 4.693916 4.633837 4.172977 4.133141 5.556102 6 7 8 9 10 6 H 0.000000 7 H 2.509127 0.000000 8 H 4.302577 5.009475 0.000000 9 C 3.955794 3.493941 2.201329 0.000000 10 H 4.944655 4.340168 2.435333 1.106525 0.000000 11 H 4.364996 3.864799 2.663064 1.117180 1.774235 12 C 3.492418 2.201112 3.493992 1.540262 2.176728 13 H 4.236013 2.430251 4.339397 2.176210 2.647831 14 H 4.001428 2.659235 3.868721 2.181394 2.371294 15 C 5.717560 4.330746 5.635800 3.834861 4.357099 16 C 4.613778 4.311314 4.739597 3.690614 4.550854 17 C 4.539213 3.882502 5.686659 4.368284 5.286038 18 H 6.799213 5.376165 6.507178 4.764591 5.148039 19 H 4.612211 4.848410 4.339254 3.816107 4.675130 20 H 4.456853 3.997403 6.338707 5.136389 6.123515 21 H 5.508953 3.827884 5.337619 3.299273 3.698415 22 O 5.246686 3.879606 6.220193 4.493985 5.243294 23 O 5.359317 4.599710 4.644659 3.276070 3.867633 11 12 13 14 15 11 H 0.000000 12 C 2.182403 0.000000 13 H 2.366696 1.107934 0.000000 14 H 3.059147 1.111733 1.772921 0.000000 15 C 3.010662 3.714591 2.915952 4.639166 0.000000 16 C 2.788228 3.985908 3.775096 5.093711 2.291038 17 C 3.644359 4.181625 3.808689 5.256101 2.291285 18 H 3.878666 4.727037 3.862643 5.587613 1.097121 19 H 2.943029 4.411976 4.430204 5.499372 3.262777 20 H 4.534838 4.791572 4.495540 5.824596 3.262161 21 H 2.720170 2.959424 2.012482 3.746690 1.100041 22 O 3.807445 4.055339 3.341071 5.021053 1.458057 23 O 2.225123 3.699231 3.275818 4.723299 1.458498 16 17 18 19 20 16 C 0.000000 17 C 1.344991 0.000000 18 H 3.006563 3.006916 0.000000 19 H 1.068597 2.245646 3.915110 0.000000 20 H 2.245854 1.068080 3.913006 2.901179 0.000000 21 H 2.987117 2.988352 1.869689 3.887675 3.890371 22 O 2.260607 1.404961 2.084142 3.322611 2.066481 23 O 1.405089 2.261372 2.083606 2.067446 3.322991 21 22 23 21 H 0.000000 22 O 2.085085 0.000000 23 O 2.083407 2.333086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.681011 0.394484 -0.903633 2 6 0 -2.100341 1.397969 -0.008695 3 6 0 -1.397672 1.024900 1.072482 4 6 0 -2.350420 -0.901151 -0.783130 5 1 0 -3.384290 0.749139 -1.652531 6 1 0 -2.266727 2.441464 -0.263265 7 1 0 -0.955996 1.743024 1.759081 8 1 0 -2.760280 -1.669246 -1.434008 9 6 0 -1.355221 -1.375506 0.234936 10 1 0 -1.625413 -2.385126 0.598340 11 1 0 -0.368607 -1.489204 -0.276686 12 6 0 -1.202667 -0.419805 1.433172 13 1 0 -0.206489 -0.564709 1.895934 14 1 0 -1.946137 -0.682149 2.216994 15 6 0 2.406620 -0.733819 0.613031 16 6 0 1.605648 0.172543 -1.332683 17 6 0 2.083659 1.188196 -0.591768 18 1 0 3.389056 -1.221036 0.646411 19 1 0 1.128170 0.059906 -2.282014 20 1 0 2.165879 2.248952 -0.685744 21 1 0 1.701036 -0.991152 1.416786 22 8 0 2.606492 0.710448 0.621623 23 8 0 1.778285 -1.051288 -0.664320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8346826 0.6679926 0.6447936 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.8407847381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.018754 0.000785 0.003668 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585941050061E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9984 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 -0.000010851 0.000041142 0.000032593 2 6 -0.000077264 -0.000069111 0.000090277 3 6 0.000023570 -0.000131933 -0.000097549 4 6 0.000003233 -0.000053672 0.000011401 5 1 -0.000001164 0.000000570 -0.000000769 6 1 0.000001100 0.000002809 -0.000001209 7 1 0.000158790 -0.000056979 -0.000180818 8 1 -0.000009980 -0.000004031 -0.000010647 9 6 -0.000023039 -0.000034514 -0.000006418 10 1 0.000011532 -0.000005625 0.000000194 11 1 0.000025729 0.000017545 -0.000008666 12 6 0.000220208 0.000091049 0.000059304 13 1 -0.000315962 0.000241282 0.000015492 14 1 0.000028968 -0.000019858 0.000027002 15 6 -0.000018162 -0.000378681 -0.000079622 16 6 0.000043798 -0.000332833 -0.000115876 17 6 -0.000160719 0.000748060 0.000621082 18 1 -0.000014741 -0.000065029 -0.000001865 19 1 0.000014642 0.000002496 -0.000021712 20 1 0.000038029 -0.000007374 -0.000069020 21 1 -0.000106409 -0.000231042 -0.000070102 22 8 0.000196285 0.000294963 -0.000179473 23 8 -0.000027593 -0.000049232 -0.000013599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748060 RMS 0.000162707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515485 RMS 0.000083140 Search for a saddle point. Step number 50 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 42 43 44 45 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00113 0.00009 0.00045 0.00169 0.00450 Eigenvalues --- 0.00708 0.00793 0.00889 0.01037 0.01402 Eigenvalues --- 0.01552 0.01632 0.01807 0.01914 0.02155 Eigenvalues --- 0.02434 0.02566 0.02688 0.03238 0.03340 Eigenvalues --- 0.03399 0.03784 0.03948 0.04739 0.05487 Eigenvalues --- 0.05560 0.05804 0.06311 0.07148 0.07703 Eigenvalues --- 0.08166 0.08708 0.09818 0.10436 0.10703 Eigenvalues --- 0.10979 0.12960 0.14312 0.14955 0.20785 Eigenvalues --- 0.22486 0.23221 0.23563 0.23942 0.24329 Eigenvalues --- 0.24735 0.24997 0.25273 0.25678 0.26470 Eigenvalues --- 0.27332 0.27379 0.28052 0.31448 0.31737 Eigenvalues --- 0.32806 0.34862 0.38398 0.39723 0.42011 Eigenvalues --- 0.64314 0.65109 0.71292 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 A40 1 -0.78381 0.21140 -0.19571 0.18826 -0.17685 D66 D61 R12 D65 D29 1 0.17586 0.15866 0.14830 0.14625 -0.10261 RFO step: Lambda0=6.616438620D-06 Lambda=-1.62551837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02145606 RMS(Int)= 0.00027916 Iteration 2 RMS(Cart)= 0.00028478 RMS(Int)= 0.00006380 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76771 -0.00001 0.00000 0.00000 0.00000 2.76771 R2 2.53708 -0.00004 0.00000 -0.00003 -0.00001 2.53707 R3 2.05384 0.00000 0.00000 0.00002 0.00002 2.05385 R4 2.53665 -0.00013 0.00000 -0.00013 -0.00014 2.53651 R5 2.05396 0.00000 0.00000 -0.00002 -0.00002 2.05394 R6 2.05468 -0.00014 0.00000 -0.00068 -0.00068 2.05399 R7 2.83792 0.00016 0.00000 0.00033 0.00029 2.83822 R8 7.29837 0.00000 0.00000 -0.08249 -0.08259 7.21578 R9 2.05416 0.00000 0.00000 -0.00003 -0.00003 2.05412 R10 2.83578 -0.00001 0.00000 0.00006 0.00007 2.83585 R11 7.33687 0.00003 0.00000 -0.07798 -0.07807 7.25880 R12 7.55400 -0.00006 0.00000 -0.09903 -0.09891 7.45509 R13 2.09103 0.00000 0.00000 0.00004 0.00004 2.09107 R14 2.11116 -0.00001 0.00000 -0.00025 -0.00025 2.11091 R15 2.91067 -0.00002 0.00000 0.00006 0.00006 2.91073 R16 2.09369 0.00032 0.00000 0.00189 0.00194 2.09563 R17 2.10087 0.00003 0.00000 -0.00003 -0.00003 2.10084 R18 3.80304 -0.00002 0.00000 -0.06159 -0.06152 3.74152 R19 2.07326 -0.00001 0.00000 -0.00010 -0.00010 2.07316 R20 2.07878 -0.00012 0.00000 0.00009 0.00015 2.07892 R21 2.75533 -0.00052 0.00000 -0.00123 -0.00119 2.75414 R22 2.75616 0.00002 0.00000 0.00002 0.00003 2.75619 R23 2.54166 -0.00026 0.00000 -0.00001 -0.00003 2.54164 R24 2.01936 0.00003 0.00000 -0.00015 -0.00015 2.01921 R25 2.65523 -0.00007 0.00000 0.00051 0.00050 2.65574 R26 2.01838 0.00005 0.00000 0.00025 0.00026 2.01864 R27 2.65499 -0.00036 0.00000 -0.00213 -0.00214 2.65286 A1 2.10451 0.00002 0.00000 -0.00011 -0.00011 2.10440 A2 2.04206 -0.00001 0.00000 0.00005 0.00005 2.04211 A3 2.13660 -0.00001 0.00000 0.00005 0.00006 2.13665 A4 2.10514 -0.00003 0.00000 -0.00019 -0.00021 2.10493 A5 2.04203 0.00001 0.00000 0.00008 0.00009 2.04211 A6 2.13602 0.00002 0.00000 0.00011 0.00012 2.13614 A7 2.13850 -0.00013 0.00000 -0.00219 -0.00227 2.13624 A8 2.12797 0.00005 0.00000 0.00023 0.00026 2.12822 A9 1.68406 0.00005 0.00000 -0.00620 -0.00610 1.67797 A10 2.01636 0.00008 0.00000 0.00193 0.00198 2.01834 A11 1.59792 -0.00008 0.00000 0.00701 0.00684 1.60476 A12 2.13569 -0.00001 0.00000 0.00007 0.00007 2.13576 A13 2.12851 0.00002 0.00000 -0.00016 -0.00017 2.12834 A14 2.01852 -0.00001 0.00000 0.00010 0.00010 2.01863 A15 1.58542 0.00001 0.00000 -0.00674 -0.00688 1.57854 A16 1.92761 0.00002 0.00000 0.00009 0.00011 1.92772 A17 1.88300 -0.00003 0.00000 0.00028 0.00026 1.88326 A18 1.97940 -0.00001 0.00000 -0.00013 -0.00014 1.97926 A19 1.84750 0.00000 0.00000 -0.00024 -0.00024 1.84726 A20 1.91222 -0.00001 0.00000 0.00001 0.00000 1.91222 A21 1.90916 0.00004 0.00000 -0.00002 0.00000 1.90916 A22 1.97926 -0.00006 0.00000 -0.00083 -0.00084 1.97842 A23 1.92079 -0.00004 0.00000 0.00240 0.00228 1.92306 A24 1.88547 0.00003 0.00000 -0.00050 -0.00044 1.88504 A25 1.91010 0.00004 0.00000 -0.00202 -0.00194 1.90816 A26 1.91328 0.00001 0.00000 0.00064 0.00061 1.91389 A27 1.85037 0.00003 0.00000 0.00041 0.00045 1.85082 A28 2.46627 -0.00001 0.00000 0.01067 0.01056 2.47684 A29 2.03560 0.00001 0.00000 0.00103 0.00111 2.03671 A30 1.89331 -0.00005 0.00000 -0.00043 -0.00040 1.89291 A31 1.89205 0.00002 0.00000 0.00060 0.00059 1.89264 A32 1.89161 -0.00001 0.00000 -0.00152 -0.00162 1.88999 A33 1.88879 0.00000 0.00000 -0.00025 -0.00027 1.88852 A34 1.85441 0.00005 0.00000 0.00056 0.00058 1.85499 A35 2.38588 0.00008 0.00000 0.00049 0.00050 2.38639 A36 1.93053 -0.00016 0.00000 -0.00087 -0.00090 1.92963 A37 1.96673 0.00008 0.00000 0.00039 0.00040 1.96713 A38 1.45563 0.00007 0.00000 0.02671 0.02672 1.48236 A39 1.72065 -0.00005 0.00000 -0.01586 -0.01586 1.70479 A40 1.51968 0.00007 0.00000 -0.01415 -0.01424 1.50544 A41 1.73475 0.00006 0.00000 0.02875 0.02870 1.76345 A42 1.38676 0.00009 0.00000 -0.02123 -0.02129 1.36547 A43 2.38743 -0.00018 0.00000 -0.00245 -0.00240 2.38504 A44 1.92969 0.00020 0.00000 0.00109 0.00115 1.93083 A45 1.96606 -0.00001 0.00000 0.00136 0.00125 1.96731 A46 2.39257 0.00005 0.00000 0.00771 0.00743 2.40000 A47 1.85535 -0.00001 0.00000 -0.00024 -0.00030 1.85505 A48 1.85452 -0.00007 0.00000 -0.00056 -0.00056 1.85396 D1 -0.18339 -0.00003 0.00000 -0.00082 -0.00086 -0.18425 D2 2.95841 -0.00002 0.00000 -0.00059 -0.00063 2.95778 D3 2.95300 -0.00001 0.00000 -0.00103 -0.00105 2.95195 D4 -0.18838 0.00000 0.00000 -0.00081 -0.00082 -0.18920 D5 -3.13689 0.00002 0.00000 -0.00015 -0.00012 -3.13702 D6 -0.02945 0.00000 0.00000 -0.00015 -0.00015 -0.02960 D7 0.01019 0.00000 0.00000 0.00008 0.00008 0.01027 D8 3.11763 -0.00002 0.00000 0.00008 0.00005 3.11768 D9 -3.13807 0.00002 0.00000 0.00117 0.00115 -3.13691 D10 -0.02657 0.00002 0.00000 0.00000 0.00005 -0.02652 D11 1.64745 -0.00003 0.00000 0.00443 0.00435 1.65180 D12 0.00331 0.00001 0.00000 0.00093 0.00091 0.00422 D13 3.11481 0.00001 0.00000 -0.00024 -0.00019 3.11461 D14 -1.49437 -0.00004 0.00000 0.00419 0.00411 -1.49026 D15 -1.41977 -0.00009 0.00000 0.01410 0.01399 -1.40578 D16 1.75012 -0.00009 0.00000 0.01523 0.01505 1.76517 D17 0.40465 -0.00001 0.00000 0.00149 0.00148 0.40613 D18 2.55071 -0.00003 0.00000 0.00008 0.00005 2.55077 D19 -1.71969 0.00000 0.00000 0.00157 0.00156 -1.71813 D20 -2.76506 -0.00001 0.00000 0.00033 0.00037 -2.76468 D21 -0.61900 -0.00003 0.00000 -0.00109 -0.00105 -0.62004 D22 1.39379 0.00000 0.00000 0.00040 0.00045 1.39424 D23 -1.31683 -0.00002 0.00000 0.00436 0.00432 -1.31251 D24 0.82923 -0.00004 0.00000 0.00295 0.00290 0.83213 D25 2.84201 -0.00001 0.00000 0.00444 0.00441 2.84642 D26 -1.14589 0.00011 0.00000 -0.02609 -0.02608 -1.17197 D27 1.23530 -0.00007 0.00000 -0.02582 -0.02586 1.20944 D28 -3.08491 -0.00007 0.00000 -0.02657 -0.02639 -3.11131 D29 0.98998 0.00015 0.00000 -0.02544 -0.02544 0.96454 D30 -2.91202 -0.00003 0.00000 -0.02517 -0.02522 -2.93724 D31 -0.94904 -0.00003 0.00000 -0.02592 -0.02576 -0.97480 D32 2.56161 0.00002 0.00000 0.00180 0.00183 2.56344 D33 -1.70996 0.00001 0.00000 0.00172 0.00175 -1.70821 D34 0.40750 0.00003 0.00000 0.00181 0.00185 0.40935 D35 -0.61198 0.00000 0.00000 0.00179 0.00180 -0.61018 D36 1.39963 -0.00001 0.00000 0.00172 0.00172 1.40136 D37 -2.76609 0.00001 0.00000 0.00181 0.00182 -2.76427 D38 2.25939 0.00005 0.00000 -0.02679 -0.02683 2.23256 D39 -0.56573 0.00000 0.00000 -0.00223 -0.00226 -0.56799 D40 -2.71767 0.00006 0.00000 -0.00326 -0.00317 -2.72084 D41 1.54300 0.00000 0.00000 -0.00297 -0.00295 1.54005 D42 -2.72825 0.00000 0.00000 -0.00226 -0.00230 -2.73055 D43 1.40300 0.00006 0.00000 -0.00328 -0.00321 1.39979 D44 -0.61952 0.00000 0.00000 -0.00300 -0.00299 -0.62251 D45 1.53699 -0.00002 0.00000 -0.00197 -0.00202 1.53497 D46 -0.61495 0.00005 0.00000 -0.00300 -0.00292 -0.61787 D47 -2.63747 -0.00002 0.00000 -0.00271 -0.00271 -2.64017 D48 -1.57440 0.00009 0.00000 0.03232 0.03245 -1.54194 D49 0.61174 0.00002 0.00000 0.03152 0.03161 0.64334 D50 2.67392 0.00006 0.00000 0.03147 0.03157 2.70550 D51 0.68121 -0.00010 0.00000 -0.03077 -0.03072 0.65050 D52 -3.07527 -0.00003 0.00000 -0.01995 -0.01999 -3.09527 D53 1.06637 0.00005 0.00000 -0.01889 -0.01894 1.04742 D54 -0.93767 0.00000 0.00000 -0.01863 -0.01864 -0.95631 D55 2.05226 0.00000 0.00000 0.00227 0.00230 2.05456 D56 -2.00523 -0.00003 0.00000 0.00224 0.00232 -2.00291 D57 0.02120 -0.00001 0.00000 0.00150 0.00152 0.02272 D58 -2.05360 0.00005 0.00000 -0.00104 -0.00110 -2.05470 D59 2.00664 0.00003 0.00000 -0.00255 -0.00269 2.00395 D60 -0.02169 0.00002 0.00000 -0.00096 -0.00098 -0.02267 D61 1.65784 -0.00001 0.00000 0.00632 0.00632 1.66415 D62 1.69582 -0.00008 0.00000 0.01370 0.01380 1.70961 D63 -0.00948 -0.00001 0.00000 0.00118 0.00120 -0.00827 D64 3.13015 0.00006 0.00000 0.00126 0.00119 3.13133 D65 -1.47320 -0.00007 0.00000 0.00602 0.00609 -1.46711 D66 -1.43522 -0.00014 0.00000 0.01340 0.01357 -1.42165 D67 -3.14051 -0.00006 0.00000 0.00088 0.00097 -3.13954 D68 -0.00089 0.00001 0.00000 0.00096 0.00096 0.00007 D69 0.01444 -0.00002 0.00000 0.00003 0.00004 0.01448 D70 -3.11930 -0.00006 0.00000 -0.00020 -0.00013 -3.11944 D71 1.41518 0.00008 0.00000 0.02155 0.02152 1.43670 D72 1.66544 0.00007 0.00000 0.02172 0.02170 1.68714 D73 -0.01305 0.00000 0.00000 -0.00154 -0.00155 -0.01460 D74 3.12708 0.00006 0.00000 -0.00149 -0.00156 3.12551 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.114961 0.001800 NO RMS Displacement 0.021414 0.001200 NO Predicted change in Energy=-5.112761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206270 0.072510 0.142838 2 6 0 -0.896784 -0.986890 0.881719 3 6 0 -1.764869 -0.683776 1.859588 4 6 0 -0.578961 1.355015 0.279778 5 1 0 0.611689 -0.230561 -0.505497 6 1 0 -0.671553 -2.012270 0.600277 7 1 0 -2.289942 -1.446196 2.429169 8 1 0 -0.089928 2.163682 -0.257311 9 6 0 -1.729444 1.758447 1.154779 10 1 0 -1.541229 2.750187 1.608068 11 1 0 -2.627854 1.886457 0.503423 12 6 0 -2.043024 0.735907 2.263192 13 1 0 -3.101897 0.844813 2.574187 14 1 0 -1.433161 0.962659 3.164618 15 6 0 -5.482705 1.000568 0.946254 16 6 0 -4.378528 0.269394 -0.922927 17 6 0 -4.897418 -0.815090 -0.319923 18 1 0 -6.485318 1.440208 0.875226 19 1 0 -3.784050 0.468782 -1.788127 20 1 0 -4.907501 -1.869320 -0.491941 21 1 0 -4.905734 1.229833 1.854441 22 8 0 -5.604971 -0.447491 0.835490 23 8 0 -4.705589 1.434907 -0.209040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464610 0.000000 3 C 2.438939 1.342265 0.000000 4 C 1.342560 2.438824 2.838810 0.000000 5 H 1.086852 2.184466 3.383350 2.132686 0.000000 6 H 2.184501 1.086896 2.132158 3.383770 2.458441 7 H 3.446079 2.132241 1.086927 3.923534 4.302267 8 H 2.132288 3.445941 3.923608 1.086996 2.507241 9 C 2.487260 2.881797 2.542137 1.500666 3.491929 10 H 3.331511 3.861170 3.450417 2.153328 4.241117 11 H 3.047047 3.375772 3.031505 2.128477 3.999291 12 C 2.882647 2.488043 1.501920 2.541792 3.955654 13 H 3.859088 3.328979 2.152877 3.448163 4.942833 14 H 3.380648 3.049601 2.126942 3.034124 4.367486 15 C 5.417336 4.998482 4.182523 4.961505 6.384739 16 C 4.310726 4.117953 3.934735 4.130591 5.032541 17 C 4.796754 4.180734 3.818426 4.870120 5.543138 18 H 6.467876 6.092828 5.269052 5.936907 7.420604 19 H 4.084870 4.193252 4.325657 3.915895 4.632142 20 H 5.125936 4.330298 4.100164 5.452352 5.757358 21 H 5.133608 4.683132 3.677901 4.606105 6.176084 22 O 5.467736 4.739210 3.981331 5.368298 6.363346 23 O 4.714214 4.643474 4.173234 4.156247 5.579885 6 7 8 9 10 6 H 0.000000 7 H 2.506884 0.000000 8 H 4.302594 5.008838 0.000000 9 C 3.955365 3.493990 2.201415 0.000000 10 H 4.944995 4.341015 2.435139 1.106547 0.000000 11 H 4.363092 3.863840 2.663952 1.117046 1.773986 12 C 3.492662 2.202292 3.493717 1.540292 2.176767 13 H 4.238610 2.434958 4.339211 2.175562 2.645661 14 H 4.000762 2.660365 3.867341 2.181861 2.372717 15 C 5.687185 4.287122 5.646543 3.834687 4.362843 16 C 4.611703 4.306040 4.735342 3.681275 4.539883 17 C 4.487532 3.841189 5.655879 4.339804 5.262353 18 H 6.767205 5.324212 6.535064 4.774700 5.166926 19 H 4.641953 4.866732 4.343112 3.813835 4.665747 20 H 4.376829 3.945064 6.287223 5.096315 6.089473 21 H 5.478361 3.786001 5.340745 3.295114 3.700280 22 O 5.180973 3.811383 6.199043 4.470773 5.228386 23 O 5.367632 4.593066 4.673090 3.289699 3.878791 11 12 13 14 15 11 H 0.000000 12 C 2.182333 0.000000 13 H 2.365967 1.108959 0.000000 14 H 3.059845 1.111719 1.774028 0.000000 15 C 3.021766 3.692665 2.888368 4.617508 0.000000 16 C 2.777450 3.977884 3.767055 5.085649 2.290777 17 C 3.623145 4.150378 3.788806 5.225275 2.289624 18 H 3.900949 4.707065 3.832558 5.567194 1.097069 19 H 2.932199 4.417659 4.431311 5.504569 3.262678 20 H 4.504820 4.752178 4.475251 5.784598 3.261215 21 H 2.728578 2.933624 1.979925 3.721116 1.100118 22 O 3.797473 4.015748 3.310362 4.981702 1.457426 23 O 2.242428 3.699971 3.265945 4.723704 1.458515 16 17 18 19 20 16 C 0.000000 17 C 1.344978 0.000000 18 H 3.007111 3.006023 0.000000 19 H 1.068519 2.245783 3.915861 0.000000 20 H 2.244918 1.068219 3.913007 2.899821 0.000000 21 H 2.985659 2.984902 1.870349 3.886602 3.887192 22 O 2.260556 1.403831 2.083265 3.322451 2.066431 23 O 1.405355 2.260881 2.084009 2.067885 3.322457 21 22 23 21 H 0.000000 22 O 2.083412 0.000000 23 O 2.083283 2.333100 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.675138 0.389572 -0.902003 2 6 0 -2.083570 1.398091 -0.019949 3 6 0 -1.377582 1.030952 1.061006 4 6 0 -2.351058 -0.906697 -0.771125 5 1 0 -3.380951 0.741105 -1.650001 6 1 0 -2.245006 2.440090 -0.283614 7 1 0 -0.929707 1.754402 1.737348 8 1 0 -2.769032 -1.678657 -1.412167 9 6 0 -1.352358 -1.376722 0.245572 10 1 0 -1.624753 -2.382101 0.619014 11 1 0 -0.369030 -1.499085 -0.270069 12 6 0 -1.189456 -0.411491 1.434812 13 1 0 -0.191340 -0.560579 1.894517 14 1 0 -1.931601 -0.661600 2.223852 15 6 0 2.403199 -0.705859 0.633593 16 6 0 1.605323 0.133440 -1.342926 17 6 0 2.048058 1.177254 -0.619460 18 1 0 3.396796 -1.167268 0.692142 19 1 0 1.143589 -0.013109 -2.295322 20 1 0 2.103380 2.237358 -0.738670 21 1 0 1.692509 -0.959604 1.434089 22 8 0 2.567555 0.742078 0.609965 23 8 0 1.800024 -1.069852 -0.643495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8313564 0.6738443 0.6499961 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.2229160252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007500 -0.000338 -0.001087 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585995434886E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9984 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 0.000003111 0.000042478 0.000003035 2 6 0.000063039 0.000042367 -0.000057058 3 6 -0.000041175 -0.000035404 -0.000011405 4 6 -0.000005860 -0.000038487 -0.000011365 5 1 -0.000005873 0.000003246 -0.000002658 6 1 0.000005059 0.000003660 0.000001564 7 1 -0.000101208 -0.000033977 0.000031923 8 1 -0.000006920 -0.000003944 -0.000006481 9 6 0.000012488 0.000010350 -0.000004365 10 1 0.000022708 -0.000007999 0.000004223 11 1 -0.000010338 0.000012045 0.000010518 12 6 -0.000044770 0.000059551 0.000015151 13 1 0.000049141 -0.000025930 -0.000069070 14 1 -0.000019361 0.000016414 0.000010972 15 6 -0.000032291 0.000030324 0.000041487 16 6 0.000021327 -0.000114727 -0.000029547 17 6 0.000170498 0.000186801 -0.000074339 18 1 0.000006161 0.000024702 -0.000005020 19 1 -0.000005816 -0.000006287 -0.000004400 20 1 -0.000019276 -0.000026658 0.000004479 21 1 0.000001895 -0.000069724 0.000069855 22 8 -0.000090454 0.000000012 0.000126035 23 8 0.000027916 -0.000068811 -0.000043533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186801 RMS 0.000050301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137431 RMS 0.000026364 Search for a saddle point. Step number 51 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 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00113 0.00006 0.00049 0.00168 0.00439 Eigenvalues --- 0.00696 0.00788 0.00889 0.01037 0.01402 Eigenvalues --- 0.01547 0.01633 0.01807 0.01913 0.02155 Eigenvalues --- 0.02436 0.02574 0.02690 0.03238 0.03340 Eigenvalues --- 0.03402 0.03785 0.03958 0.04741 0.05489 Eigenvalues --- 0.05581 0.05804 0.06313 0.07150 0.07703 Eigenvalues --- 0.08168 0.08710 0.09824 0.10436 0.10703 Eigenvalues --- 0.10979 0.13024 0.14314 0.14957 0.20792 Eigenvalues --- 0.22503 0.23230 0.23586 0.23949 0.24348 Eigenvalues --- 0.24736 0.25002 0.25276 0.25694 0.26470 Eigenvalues --- 0.27337 0.27380 0.28053 0.31454 0.31736 Eigenvalues --- 0.32843 0.34870 0.38400 0.39722 0.42012 Eigenvalues --- 0.64316 0.65106 0.71293 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 D66 1 -0.78582 0.21110 -0.19440 0.18898 0.17953 A40 D61 D65 R12 D29 1 -0.17578 0.15881 0.14936 0.14527 -0.10267 RFO step: Lambda0=2.180879231D-09 Lambda=-3.41172017D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669551 RMS(Int)= 0.00012675 Iteration 2 RMS(Cart)= 0.00014653 RMS(Int)= 0.00003128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76771 0.00001 0.00000 0.00009 0.00009 2.76780 R2 2.53707 -0.00004 0.00000 0.00001 0.00002 2.53709 R3 2.05385 0.00000 0.00000 0.00001 0.00001 2.05386 R4 2.53651 0.00008 0.00000 0.00010 0.00010 2.53661 R5 2.05394 0.00000 0.00000 -0.00005 -0.00005 2.05389 R6 2.05399 0.00009 0.00000 0.00059 0.00056 2.05456 R7 2.83822 0.00002 0.00000 -0.00001 -0.00002 2.83820 R8 7.21578 -0.00004 0.00000 -0.09275 -0.09280 7.12298 R9 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R10 2.83585 0.00000 0.00000 -0.00002 -0.00001 2.83583 R11 7.25880 -0.00004 0.00000 -0.08934 -0.08935 7.16944 R12 7.45509 -0.00001 0.00000 -0.11623 -0.11620 7.33889 R13 2.09107 0.00000 0.00000 0.00003 0.00003 2.09110 R14 2.11091 0.00000 0.00000 -0.00014 -0.00014 2.11078 R15 2.91073 0.00000 0.00000 -0.00004 -0.00004 2.91069 R16 2.09563 -0.00007 0.00000 -0.00048 -0.00042 2.09521 R17 2.10084 0.00000 0.00000 0.00001 0.00001 2.10086 R18 3.74152 -0.00003 0.00000 -0.00487 -0.00483 3.73669 R19 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 R20 2.07892 0.00001 0.00000 0.00022 0.00024 2.07916 R21 2.75414 -0.00002 0.00000 0.00016 0.00018 2.75432 R22 2.75619 0.00007 0.00000 0.00037 0.00035 2.75654 R23 2.54164 -0.00012 0.00000 -0.00034 -0.00032 2.54132 R24 2.01921 0.00000 0.00000 -0.00002 -0.00002 2.01919 R25 2.65574 -0.00001 0.00000 0.00008 0.00007 2.65580 R26 2.01864 0.00003 0.00000 0.00035 0.00035 2.01900 R27 2.65286 0.00014 0.00000 0.00066 0.00064 2.65350 A1 2.10440 0.00001 0.00000 0.00015 0.00015 2.10455 A2 2.04211 0.00000 0.00000 -0.00007 -0.00007 2.04205 A3 2.13665 -0.00001 0.00000 -0.00008 -0.00008 2.13658 A4 2.10493 0.00000 0.00000 -0.00001 -0.00003 2.10491 A5 2.04211 0.00000 0.00000 -0.00003 -0.00002 2.04209 A6 2.13614 0.00000 0.00000 0.00004 0.00005 2.13619 A7 2.13624 0.00005 0.00000 0.00126 0.00118 2.13742 A8 2.12822 -0.00003 0.00000 -0.00054 -0.00051 2.12772 A9 1.67797 0.00000 0.00000 -0.00817 -0.00813 1.66984 A10 2.01834 -0.00001 0.00000 -0.00070 -0.00065 2.01769 A11 1.60476 0.00001 0.00000 0.00820 0.00814 1.61291 A12 2.13576 -0.00001 0.00000 0.00000 0.00000 2.13576 A13 2.12834 0.00001 0.00000 -0.00004 -0.00004 2.12830 A14 2.01863 -0.00001 0.00000 0.00005 0.00005 2.01868 A15 1.57854 -0.00001 0.00000 -0.00478 -0.00489 1.57365 A16 1.92772 -0.00001 0.00000 0.00006 0.00006 1.92779 A17 1.88326 0.00000 0.00000 0.00063 0.00062 1.88389 A18 1.97926 0.00001 0.00000 -0.00035 -0.00035 1.97890 A19 1.84726 0.00000 0.00000 -0.00011 -0.00011 1.84716 A20 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A21 1.90916 -0.00001 0.00000 -0.00019 -0.00018 1.90898 A22 1.97842 0.00001 0.00000 0.00027 0.00025 1.97867 A23 1.92306 -0.00002 0.00000 -0.00036 -0.00036 1.92270 A24 1.88504 0.00000 0.00000 0.00002 0.00003 1.88507 A25 1.90816 0.00001 0.00000 -0.00001 0.00001 1.90817 A26 1.91389 0.00000 0.00000 -0.00021 -0.00021 1.91368 A27 1.85082 0.00000 0.00000 0.00028 0.00028 1.85110 A28 2.47684 0.00002 0.00000 0.00210 0.00210 2.47893 A29 2.03671 0.00000 0.00000 0.00011 0.00015 2.03686 A30 1.89291 0.00001 0.00000 0.00031 0.00028 1.89319 A31 1.89264 0.00001 0.00000 -0.00029 -0.00027 1.89237 A32 1.88999 0.00001 0.00000 -0.00014 -0.00011 1.88987 A33 1.88852 0.00000 0.00000 0.00003 -0.00005 1.88847 A34 1.85499 -0.00004 0.00000 -0.00003 -0.00001 1.85498 A35 2.38639 0.00001 0.00000 0.00000 -0.00001 2.38638 A36 1.92963 -0.00004 0.00000 -0.00030 -0.00028 1.92935 A37 1.96713 0.00003 0.00000 0.00029 0.00028 1.96741 A38 1.48236 -0.00001 0.00000 0.01809 0.01813 1.50049 A39 1.70479 0.00002 0.00000 -0.01711 -0.01714 1.68765 A40 1.50544 0.00000 0.00000 -0.00101 -0.00107 1.50437 A41 1.76345 0.00001 0.00000 0.02090 0.02093 1.78438 A42 1.36547 -0.00002 0.00000 -0.00679 -0.00687 1.35860 A43 2.38504 -0.00003 0.00000 0.00024 0.00029 2.38533 A44 1.93083 0.00006 0.00000 0.00049 0.00048 1.93131 A45 1.96731 -0.00003 0.00000 -0.00073 -0.00076 1.96655 A46 2.40000 -0.00001 0.00000 -0.00979 -0.00987 2.39013 A47 1.85505 -0.00004 0.00000 -0.00040 -0.00041 1.85464 A48 1.85396 0.00005 0.00000 0.00027 0.00025 1.85421 D1 -0.18425 0.00001 0.00000 -0.00019 -0.00020 -0.18445 D2 2.95778 0.00000 0.00000 -0.00084 -0.00086 2.95692 D3 2.95195 0.00001 0.00000 0.00021 0.00021 2.95216 D4 -0.18920 0.00000 0.00000 -0.00044 -0.00044 -0.18965 D5 -3.13702 0.00000 0.00000 0.00044 0.00045 -3.13657 D6 -0.02960 0.00001 0.00000 0.00091 0.00091 -0.02869 D7 0.01027 0.00000 0.00000 0.00002 0.00001 0.01028 D8 3.11768 0.00000 0.00000 0.00048 0.00048 3.11816 D9 -3.13691 -0.00001 0.00000 -0.00206 -0.00207 -3.13899 D10 -0.02652 -0.00001 0.00000 -0.00121 -0.00120 -0.02771 D11 1.65180 -0.00001 0.00000 0.00325 0.00323 1.65503 D12 0.00422 0.00000 0.00000 -0.00137 -0.00138 0.00283 D13 3.11461 0.00000 0.00000 -0.00052 -0.00051 3.11411 D14 -1.49026 0.00000 0.00000 0.00393 0.00392 -1.48634 D15 -1.40578 0.00001 0.00000 0.01653 0.01653 -1.38926 D16 1.76517 0.00001 0.00000 0.01573 0.01570 1.78087 D17 0.40613 0.00000 0.00000 0.00185 0.00184 0.40797 D18 2.55077 0.00001 0.00000 0.00177 0.00177 2.55253 D19 -1.71813 0.00000 0.00000 0.00192 0.00192 -1.71621 D20 -2.76468 0.00000 0.00000 0.00268 0.00270 -2.76199 D21 -0.62004 0.00001 0.00000 0.00259 0.00262 -0.61743 D22 1.39424 0.00000 0.00000 0.00275 0.00277 1.39702 D23 -1.31251 0.00000 0.00000 0.00639 0.00637 -1.30614 D24 0.83213 0.00001 0.00000 0.00631 0.00629 0.83842 D25 2.84642 -0.00001 0.00000 0.00647 0.00645 2.85286 D26 -1.17197 0.00007 0.00000 -0.01583 -0.01575 -1.18772 D27 1.20944 0.00004 0.00000 -0.01396 -0.01395 1.19548 D28 -3.11131 0.00001 0.00000 -0.01456 -0.01451 -3.12582 D29 0.96454 0.00004 0.00000 -0.01604 -0.01597 0.94857 D30 -2.93724 0.00001 0.00000 -0.01416 -0.01417 -2.95141 D31 -0.97480 -0.00002 0.00000 -0.01477 -0.01473 -0.98952 D32 2.56344 -0.00001 0.00000 -0.00057 -0.00056 2.56288 D33 -1.70821 -0.00001 0.00000 -0.00031 -0.00031 -1.70852 D34 0.40935 -0.00001 0.00000 -0.00033 -0.00032 0.40903 D35 -0.61018 0.00000 0.00000 -0.00013 -0.00013 -0.61031 D36 1.40136 0.00000 0.00000 0.00013 0.00013 1.40148 D37 -2.76427 -0.00001 0.00000 0.00010 0.00011 -2.76416 D38 2.23256 0.00000 0.00000 -0.01926 -0.01930 2.21326 D39 -0.56799 0.00000 0.00000 -0.00109 -0.00109 -0.56909 D40 -2.72084 0.00001 0.00000 -0.00082 -0.00081 -2.72165 D41 1.54005 0.00001 0.00000 -0.00103 -0.00103 1.53902 D42 -2.73055 0.00001 0.00000 -0.00090 -0.00091 -2.73146 D43 1.39979 0.00001 0.00000 -0.00063 -0.00062 1.39916 D44 -0.62251 0.00001 0.00000 -0.00084 -0.00084 -0.62336 D45 1.53497 0.00001 0.00000 -0.00066 -0.00066 1.53431 D46 -0.61787 0.00001 0.00000 -0.00038 -0.00038 -0.61825 D47 -2.64017 0.00001 0.00000 -0.00060 -0.00060 -2.64077 D48 -1.54194 -0.00001 0.00000 0.01545 0.01549 -1.52646 D49 0.64334 0.00000 0.00000 0.01555 0.01557 0.65891 D50 2.70550 0.00000 0.00000 0.01546 0.01548 2.72097 D51 0.65050 0.00002 0.00000 -0.00920 -0.00912 0.64137 D52 -3.09527 0.00005 0.00000 -0.01732 -0.01727 -3.11253 D53 1.04742 0.00003 0.00000 -0.01770 -0.01766 1.02977 D54 -0.95631 0.00006 0.00000 -0.01761 -0.01756 -0.97387 D55 2.05456 0.00000 0.00000 -0.00053 -0.00049 2.05407 D56 -2.00291 0.00001 0.00000 -0.00027 -0.00019 -2.00310 D57 0.02272 0.00000 0.00000 -0.00033 -0.00031 0.02241 D58 -2.05470 0.00000 0.00000 0.00147 0.00146 -2.05324 D59 2.00395 -0.00001 0.00000 0.00151 0.00149 2.00543 D60 -0.02267 0.00000 0.00000 0.00168 0.00165 -0.02102 D61 1.66415 0.00001 0.00000 -0.00481 -0.00480 1.65936 D62 1.70961 0.00001 0.00000 0.00096 0.00103 1.71064 D63 -0.00827 -0.00001 0.00000 0.00102 0.00101 -0.00726 D64 3.13133 0.00000 0.00000 0.00105 0.00101 3.13234 D65 -1.46711 0.00001 0.00000 -0.00343 -0.00341 -1.47052 D66 -1.42165 0.00001 0.00000 0.00233 0.00242 -1.41923 D67 -3.13954 -0.00001 0.00000 0.00239 0.00240 -3.13714 D68 0.00007 0.00000 0.00000 0.00243 0.00240 0.00247 D69 0.01448 0.00000 0.00000 -0.00254 -0.00250 0.01198 D70 -3.11944 0.00000 0.00000 -0.00151 -0.00146 -3.12090 D71 1.43670 -0.00001 0.00000 0.01773 0.01776 1.45446 D72 1.68714 -0.00001 0.00000 0.01886 0.01889 1.70602 D73 -0.01460 0.00000 0.00000 -0.00126 -0.00125 -0.01585 D74 3.12551 0.00000 0.00000 -0.00123 -0.00125 3.12426 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.111525 0.001800 NO RMS Displacement 0.016669 0.001200 NO Predicted change in Energy=-1.741512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219443 0.063855 0.138555 2 6 0 -0.916226 -0.990779 0.878461 3 6 0 -1.781582 -0.681596 1.856918 4 6 0 -0.583735 1.348841 0.274935 5 1 0 0.595885 -0.244867 -0.510435 6 1 0 -0.698313 -2.017665 0.596846 7 1 0 -2.313280 -1.439592 2.426827 8 1 0 -0.090088 2.153946 -0.263269 9 6 0 -1.730304 1.760309 1.151320 10 1 0 -1.534910 2.750963 1.603979 11 1 0 -2.629107 1.893957 0.501765 12 6 0 -2.048581 0.740192 2.260598 13 1 0 -3.105800 0.856444 2.573762 14 1 0 -1.434985 0.962948 3.160495 15 6 0 -5.482552 0.993033 0.951329 16 6 0 -4.364551 0.283080 -0.918289 17 6 0 -4.860402 -0.811081 -0.313767 18 1 0 -6.493593 1.412754 0.879281 19 1 0 -3.775083 0.493743 -1.784235 20 1 0 -4.848485 -1.865761 -0.484061 21 1 0 -4.910594 1.234387 1.859708 22 8 0 -5.575750 -0.457361 0.841592 23 8 0 -4.713560 1.442024 -0.204032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464657 0.000000 3 C 2.439005 1.342316 0.000000 4 C 1.342571 2.438978 2.839046 0.000000 5 H 1.086857 2.184467 3.383407 2.132655 0.000000 6 H 2.184508 1.086871 2.132213 3.383802 2.458420 7 H 3.446838 2.133220 1.087224 3.923942 4.303268 8 H 2.132293 3.446062 3.923856 1.086989 2.507181 9 C 2.487237 2.881954 2.542322 1.500658 3.491893 10 H 3.331437 3.861318 3.450694 2.153378 4.240995 11 H 3.047569 3.376027 3.031207 2.128885 3.999962 12 C 2.882056 2.487728 1.501909 2.541473 3.955018 13 H 3.858689 3.328740 2.152437 3.447879 4.942431 14 H 3.379057 3.048579 2.126962 3.033149 4.365658 15 C 5.405949 4.979171 4.161929 4.958075 6.373111 16 C 4.283328 4.091695 3.912046 4.105386 5.005097 17 C 4.744324 4.124345 3.769320 4.827185 5.489112 18 H 6.460120 6.073219 5.248345 5.941021 7.412133 19 H 4.065034 4.179332 4.314333 3.893080 4.612317 20 H 5.053622 4.252613 4.035879 5.394240 5.680594 21 H 5.132193 4.676449 3.669021 4.609372 6.174713 22 O 5.427333 4.690102 3.934067 5.338883 6.321567 23 O 4.713152 4.637895 4.165787 4.158551 5.579399 6 7 8 9 10 6 H 0.000000 7 H 2.508210 0.000000 8 H 4.302566 5.009263 0.000000 9 C 3.955444 3.493730 2.201436 0.000000 10 H 4.945102 4.340933 2.435274 1.106560 0.000000 11 H 4.363232 3.862404 2.664487 1.116974 1.773867 12 C 3.492431 2.202081 3.493465 1.540272 2.176742 13 H 4.238478 2.433405 4.338983 2.175386 2.645256 14 H 3.999879 2.661179 3.866443 2.181693 2.372704 15 C 5.663824 4.258996 5.648153 3.835111 4.370372 16 C 4.585887 4.285453 4.711711 3.661249 4.523180 17 C 4.428098 3.793904 5.616923 4.307673 5.236870 18 H 6.740387 5.292050 6.546728 4.783693 5.186957 19 H 4.630683 4.858775 4.318425 3.795101 4.646872 20 H 4.291312 3.883574 6.232907 5.054296 6.054241 21 H 5.469367 3.770654 5.346951 3.300402 3.709534 22 O 5.126777 3.757853 6.175121 4.449882 5.215646 23 O 5.360323 4.581100 4.678337 3.292128 3.884076 11 12 13 14 15 11 H 0.000000 12 C 2.182127 0.000000 13 H 2.365764 1.108737 0.000000 14 H 3.059665 1.111726 1.774042 0.000000 15 C 3.025875 3.683784 2.880954 4.611303 0.000000 16 C 2.761022 3.959544 3.756011 5.067648 2.291164 17 C 3.600139 4.115840 3.767902 5.191450 2.289621 18 H 3.912585 4.703031 3.828562 5.567385 1.097069 19 H 2.915417 4.404795 4.423983 5.490589 3.263136 20 H 4.475820 4.707824 4.449452 5.739021 3.261149 21 H 2.735730 2.931903 1.977370 3.720965 1.100245 22 O 3.785087 3.986055 3.290463 4.953839 1.457522 23 O 2.246628 3.697173 3.262505 4.722141 1.458698 16 17 18 19 20 16 C 0.000000 17 C 1.344806 0.000000 18 H 3.006700 3.006013 0.000000 19 H 1.068510 2.245610 3.915252 0.000000 20 H 2.245053 1.068406 3.913278 2.899983 0.000000 21 H 2.986706 2.985038 1.870545 3.887963 3.886905 22 O 2.261070 1.404170 2.083551 3.322946 2.066364 23 O 1.405391 2.260550 2.083972 2.068096 3.322358 21 22 23 21 H 0.000000 22 O 2.083508 0.000000 23 O 2.083497 2.333316 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.662988 0.385994 -0.900626 2 6 0 -2.065217 1.397235 -0.025822 3 6 0 -1.358737 1.033471 1.056016 4 6 0 -2.344349 -0.910914 -0.762806 5 1 0 -3.368533 0.736218 -1.649497 6 1 0 -2.222027 2.438282 -0.295860 7 1 0 -0.904158 1.758205 1.726967 8 1 0 -2.766756 -1.684715 -1.398691 9 6 0 -1.346442 -1.379447 0.255346 10 1 0 -1.622959 -2.381272 0.635294 11 1 0 -0.364129 -1.509469 -0.260200 12 6 0 -1.177982 -0.407648 1.438420 13 1 0 -0.180525 -0.558785 1.898348 14 1 0 -1.921090 -0.649168 2.229239 15 6 0 2.406662 -0.689440 0.637679 16 6 0 1.588316 0.112734 -1.346322 17 6 0 2.007980 1.172871 -0.633233 18 1 0 3.410108 -1.128752 0.698190 19 1 0 1.129387 -0.053125 -2.296896 20 1 0 2.038957 2.233042 -0.761959 21 1 0 1.703172 -0.950780 1.442255 22 8 0 2.539306 0.761538 0.599727 23 8 0 1.808831 -1.078890 -0.634613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8293591 0.6810532 0.6563440 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6928655531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004027 -0.000999 -0.001073 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586008238046E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9984 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 -0.000003499 0.000026687 0.000012991 2 6 -0.000033031 0.000019278 -0.000005562 3 6 -0.000050670 -0.000061307 -0.000031843 4 6 -0.000001764 -0.000044760 -0.000008337 5 1 -0.000002941 0.000001181 -0.000000287 6 1 0.000007238 0.000001348 0.000004350 7 1 0.000060738 0.000009955 -0.000079208 8 1 -0.000007944 -0.000004682 -0.000008355 9 6 0.000018498 -0.000006891 0.000006992 10 1 0.000028351 -0.000009583 0.000001941 11 1 0.000018581 0.000034766 0.000003962 12 6 0.000010849 0.000079158 0.000042760 13 1 -0.000062828 0.000018143 -0.000013694 14 1 -0.000027224 0.000005342 0.000022537 15 6 0.000056450 -0.000005506 -0.000013580 16 6 0.000074120 -0.000054625 0.000074381 17 6 -0.000067356 -0.000119313 0.000097003 18 1 0.000008238 -0.000007262 0.000013712 19 1 -0.000009704 0.000002106 0.000002884 20 1 -0.000020201 0.000064106 -0.000024379 21 1 -0.000025495 -0.000074450 -0.000002591 22 8 0.000096538 0.000140496 -0.000081972 23 8 -0.000066945 -0.000014186 -0.000013706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140496 RMS 0.000044548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080776 RMS 0.000023276 Search for a saddle point. Step number 52 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 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00115 0.00000 0.00031 0.00171 0.00436 Eigenvalues --- 0.00681 0.00775 0.00888 0.01017 0.01398 Eigenvalues --- 0.01533 0.01625 0.01807 0.01914 0.02155 Eigenvalues --- 0.02436 0.02580 0.02691 0.03239 0.03340 Eigenvalues --- 0.03404 0.03787 0.03962 0.04743 0.05498 Eigenvalues --- 0.05593 0.05803 0.06317 0.07153 0.07703 Eigenvalues --- 0.08171 0.08712 0.09819 0.10436 0.10703 Eigenvalues --- 0.10979 0.13079 0.14315 0.14958 0.20792 Eigenvalues --- 0.22523 0.23244 0.23595 0.23958 0.24370 Eigenvalues --- 0.24738 0.25006 0.25278 0.25711 0.26469 Eigenvalues --- 0.27341 0.27381 0.28053 0.31461 0.31728 Eigenvalues --- 0.32874 0.34877 0.38401 0.39732 0.42013 Eigenvalues --- 0.64314 0.65095 0.71294 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 D66 1 -0.76666 0.21798 -0.19549 0.19060 0.18348 A40 D61 D65 R12 D29 1 -0.17792 0.16056 0.15343 0.15214 -0.10234 RFO step: Lambda0=3.180337435D-08 Lambda=-3.11454321D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.02525220 RMS(Int)= 0.00021539 Iteration 2 RMS(Cart)= 0.00038864 RMS(Int)= 0.00010218 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76780 -0.00001 0.00000 0.00029 0.00029 2.76809 R2 2.53709 -0.00004 0.00000 0.00035 0.00031 2.53741 R3 2.05386 0.00000 0.00000 -0.00008 -0.00008 2.05378 R4 2.53661 -0.00003 0.00000 -0.00011 -0.00007 2.53654 R5 2.05389 0.00000 0.00000 -0.00009 -0.00009 2.05380 R6 2.05456 -0.00006 0.00000 -0.00137 -0.00137 2.05319 R7 2.83820 0.00008 0.00000 -0.00041 -0.00028 2.83792 R8 7.12298 -0.00001 0.00000 -0.13533 -0.13532 6.98767 R9 2.05411 0.00000 0.00000 -0.00022 -0.00022 2.05389 R10 2.83583 0.00000 0.00000 0.00048 0.00046 2.83629 R11 7.16944 -0.00004 0.00000 -0.18584 -0.18601 6.98343 R12 7.33889 -0.00001 0.00000 -0.18529 -0.18522 7.15367 R13 2.09110 0.00000 0.00000 -0.00034 -0.00034 2.09075 R14 2.11078 -0.00001 0.00000 0.00007 0.00007 2.11084 R15 2.91069 0.00002 0.00000 -0.00008 -0.00009 2.91061 R16 2.09521 0.00003 0.00000 0.00109 0.00113 2.09634 R17 2.10086 0.00000 0.00000 0.00004 0.00004 2.10090 R18 3.73669 -0.00003 0.00000 -0.02567 -0.02558 3.71111 R19 2.07316 -0.00001 0.00000 -0.00008 -0.00008 2.07308 R20 2.07916 -0.00004 0.00000 0.00002 0.00009 2.07925 R21 2.75432 -0.00007 0.00000 -0.00007 -0.00019 2.75413 R22 2.75654 -0.00004 0.00000 -0.00090 -0.00085 2.75569 R23 2.54132 -0.00004 0.00000 0.00058 0.00057 2.54188 R24 2.01919 -0.00001 0.00000 0.00000 0.00000 2.01920 R25 2.65580 0.00000 0.00000 -0.00017 -0.00013 2.65568 R26 2.01900 -0.00006 0.00000 0.00000 -0.00004 2.01895 R27 2.65350 -0.00008 0.00000 -0.00155 -0.00160 2.65190 A1 2.10455 0.00001 0.00000 -0.00064 -0.00064 2.10391 A2 2.04205 0.00000 0.00000 0.00024 0.00024 2.04228 A3 2.13658 -0.00001 0.00000 0.00040 0.00040 2.13698 A4 2.10491 0.00000 0.00000 -0.00086 -0.00079 2.10412 A5 2.04209 0.00000 0.00000 0.00033 0.00030 2.04239 A6 2.13619 0.00000 0.00000 0.00052 0.00049 2.13668 A7 2.13742 -0.00004 0.00000 -0.00272 -0.00285 2.13456 A8 2.12772 0.00000 0.00000 -0.00034 -0.00049 2.12723 A9 1.66984 0.00000 0.00000 -0.00396 -0.00382 1.66602 A10 2.01769 0.00004 0.00000 0.00305 0.00333 2.02101 A11 1.61291 0.00002 0.00000 0.03223 0.03215 1.64506 A12 2.13576 -0.00001 0.00000 0.00057 0.00058 2.13634 A13 2.12830 0.00001 0.00000 -0.00149 -0.00151 2.12679 A14 2.01868 0.00000 0.00000 0.00091 0.00092 2.01959 A15 1.57365 0.00002 0.00000 0.02441 0.02448 1.59814 A16 1.92779 0.00000 0.00000 0.00162 0.00160 1.92939 A17 1.88389 -0.00002 0.00000 -0.00018 -0.00014 1.88374 A18 1.97890 0.00000 0.00000 -0.00224 -0.00227 1.97663 A19 1.84716 0.00000 0.00000 0.00059 0.00059 1.84774 A20 1.91220 0.00000 0.00000 0.00072 0.00074 1.91294 A21 1.90898 0.00002 0.00000 -0.00035 -0.00036 1.90863 A22 1.97867 -0.00002 0.00000 -0.00325 -0.00325 1.97542 A23 1.92270 -0.00003 0.00000 0.00205 0.00229 1.92499 A24 1.88507 0.00001 0.00000 0.00028 0.00022 1.88529 A25 1.90817 0.00004 0.00000 0.00063 0.00037 1.90854 A26 1.91368 -0.00001 0.00000 0.00047 0.00048 1.91416 A27 1.85110 0.00000 0.00000 0.00003 0.00010 1.85120 A28 2.47893 -0.00002 0.00000 -0.00318 -0.00383 2.47510 A29 2.03686 -0.00002 0.00000 0.00094 0.00102 2.03789 A30 1.89319 -0.00001 0.00000 -0.00036 -0.00041 1.89278 A31 1.89237 0.00001 0.00000 0.00042 0.00047 1.89284 A32 1.88987 0.00001 0.00000 -0.00190 -0.00188 1.88800 A33 1.88847 0.00003 0.00000 0.00029 0.00018 1.88864 A34 1.85498 -0.00002 0.00000 0.00061 0.00061 1.85559 A35 2.38638 0.00000 0.00000 -0.00019 -0.00016 2.38622 A36 1.92935 0.00001 0.00000 0.00044 0.00038 1.92973 A37 1.96741 -0.00001 0.00000 -0.00025 -0.00022 1.96719 A38 1.50049 -0.00002 0.00000 -0.00610 -0.00609 1.49440 A39 1.68765 0.00003 0.00000 0.00001 0.00001 1.68766 A40 1.50437 -0.00001 0.00000 0.00571 0.00561 1.50999 A41 1.78438 -0.00003 0.00000 0.00024 0.00031 1.78469 A42 1.35860 0.00001 0.00000 0.00220 0.00198 1.36058 A43 2.38533 -0.00002 0.00000 -0.00078 -0.00070 2.38463 A44 1.93131 -0.00003 0.00000 -0.00033 -0.00029 1.93102 A45 1.96655 0.00005 0.00000 0.00110 0.00099 1.96753 A46 2.39013 0.00002 0.00000 0.00509 0.00487 2.39500 A47 1.85464 0.00006 0.00000 0.00000 0.00003 1.85467 A48 1.85421 -0.00001 0.00000 -0.00081 -0.00082 1.85339 D1 -0.18445 0.00001 0.00000 -0.00594 -0.00593 -0.19038 D2 2.95692 0.00002 0.00000 -0.00585 -0.00584 2.95108 D3 2.95216 0.00000 0.00000 -0.00635 -0.00634 2.94582 D4 -0.18965 0.00001 0.00000 -0.00625 -0.00626 -0.19591 D5 -3.13657 0.00000 0.00000 -0.00030 -0.00032 -3.13689 D6 -0.02869 -0.00001 0.00000 -0.00069 -0.00068 -0.02938 D7 0.01028 0.00000 0.00000 0.00012 0.00012 0.01040 D8 3.11816 0.00000 0.00000 -0.00026 -0.00025 3.11791 D9 -3.13899 0.00002 0.00000 0.00005 0.00005 -3.13894 D10 -0.02771 0.00000 0.00000 -0.00040 -0.00041 -0.02813 D11 1.65503 0.00003 0.00000 0.03538 0.03536 1.69038 D12 0.00283 0.00000 0.00000 -0.00005 -0.00004 0.00279 D13 3.11411 -0.00001 0.00000 -0.00050 -0.00050 3.11361 D14 -1.48634 0.00002 0.00000 0.03528 0.03527 -1.45107 D15 -1.38926 -0.00001 0.00000 0.02796 0.02803 -1.36123 D16 1.78087 0.00000 0.00000 0.02843 0.02852 1.80939 D17 0.40797 -0.00002 0.00000 0.01180 0.01179 0.41976 D18 2.55253 0.00000 0.00000 0.01184 0.01165 2.56419 D19 -1.71621 0.00000 0.00000 0.01312 0.01313 -1.70308 D20 -2.76199 -0.00003 0.00000 0.01129 0.01126 -2.75073 D21 -0.61743 -0.00001 0.00000 0.01133 0.01112 -0.60630 D22 1.39702 -0.00002 0.00000 0.01261 0.01260 1.40961 D23 -1.30614 -0.00003 0.00000 -0.00394 -0.00413 -1.31027 D24 0.83842 -0.00001 0.00000 -0.00390 -0.00426 0.83416 D25 2.85286 -0.00002 0.00000 -0.00262 -0.00279 2.85007 D26 -1.18772 0.00002 0.00000 -0.00450 -0.00460 -1.19232 D27 1.19548 0.00000 0.00000 -0.00588 -0.00587 1.18961 D28 -3.12582 0.00005 0.00000 -0.00420 -0.00431 -3.13013 D29 0.94857 0.00002 0.00000 -0.00064 -0.00068 0.94789 D30 -2.95141 0.00000 0.00000 -0.00201 -0.00196 -2.95336 D31 -0.98952 0.00005 0.00000 -0.00033 -0.00040 -0.98992 D32 2.56288 0.00000 0.00000 0.01283 0.01280 2.57567 D33 -1.70852 -0.00001 0.00000 0.01430 0.01427 -1.69424 D34 0.40903 0.00000 0.00000 0.01229 0.01226 0.42129 D35 -0.61031 0.00000 0.00000 0.01247 0.01246 -0.59786 D36 1.40148 -0.00002 0.00000 0.01394 0.01393 1.41541 D37 -2.76416 0.00000 0.00000 0.01193 0.01192 -2.75224 D38 2.21326 0.00004 0.00000 -0.00256 -0.00277 2.21050 D39 -0.56909 0.00002 0.00000 -0.01687 -0.01685 -0.58594 D40 -2.72165 0.00004 0.00000 -0.01772 -0.01781 -2.73945 D41 1.53902 0.00002 0.00000 -0.01837 -0.01841 1.52061 D42 -2.73146 0.00002 0.00000 -0.01792 -0.01787 -2.74933 D43 1.39916 0.00003 0.00000 -0.01876 -0.01883 1.38034 D44 -0.62336 0.00001 0.00000 -0.01941 -0.01943 -0.64279 D45 1.53431 0.00001 0.00000 -0.01884 -0.01880 1.51552 D46 -0.61825 0.00003 0.00000 -0.01968 -0.01975 -0.63800 D47 -2.64077 0.00001 0.00000 -0.02033 -0.02035 -2.66112 D48 -1.52646 0.00002 0.00000 0.07455 0.07445 -1.45201 D49 0.65891 0.00001 0.00000 0.07228 0.07215 0.73106 D50 2.72097 0.00002 0.00000 0.07316 0.07297 2.79394 D51 0.64137 -0.00001 0.00000 -0.07548 -0.07552 0.56585 D52 -3.11253 0.00000 0.00000 0.02346 0.02354 -3.08899 D53 1.02977 0.00001 0.00000 0.02480 0.02488 1.05464 D54 -0.97387 0.00002 0.00000 0.02491 0.02504 -0.94884 D55 2.05407 0.00000 0.00000 0.00322 0.00328 2.05735 D56 -2.00310 -0.00003 0.00000 0.00287 0.00301 -2.00008 D57 0.02241 0.00000 0.00000 0.00259 0.00262 0.02502 D58 -2.05324 0.00000 0.00000 -0.00410 -0.00412 -2.05736 D59 2.00543 0.00000 0.00000 -0.00574 -0.00583 1.99960 D60 -0.02102 -0.00001 0.00000 -0.00400 -0.00405 -0.02507 D61 1.65936 0.00002 0.00000 -0.00632 -0.00630 1.65306 D62 1.71064 0.00000 0.00000 -0.00492 -0.00479 1.70585 D63 -0.00726 0.00000 0.00000 0.00014 0.00013 -0.00713 D64 3.13234 0.00000 0.00000 -0.00250 -0.00259 3.12975 D65 -1.47052 -0.00001 0.00000 -0.00635 -0.00629 -1.47681 D66 -1.41923 -0.00003 0.00000 -0.00494 -0.00477 -1.42401 D67 -3.13714 -0.00002 0.00000 0.00012 0.00015 -3.13699 D68 0.00247 -0.00003 0.00000 -0.00253 -0.00257 -0.00011 D69 0.01198 0.00003 0.00000 0.00408 0.00414 0.01612 D70 -3.12090 0.00001 0.00000 0.00406 0.00415 -3.11676 D71 1.45446 -0.00001 0.00000 -0.00444 -0.00446 1.45000 D72 1.70602 0.00000 0.00000 0.00096 0.00095 1.70698 D73 -0.01585 0.00002 0.00000 -0.00012 -0.00012 -0.01597 D74 3.12426 0.00001 0.00000 -0.00210 -0.00214 3.12212 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.114845 0.001800 NO RMS Displacement 0.025160 0.001200 NO Predicted change in Energy=-1.240568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231897 0.065952 0.133517 2 6 0 -0.955628 -0.983694 0.854712 3 6 0 -1.818784 -0.668585 1.833168 4 6 0 -0.573573 1.355959 0.282125 5 1 0 0.583724 -0.250552 -0.511275 6 1 0 -0.759086 -2.011040 0.559563 7 1 0 -2.368598 -1.423895 2.387870 8 1 0 -0.060316 2.158425 -0.241234 9 6 0 -1.721550 1.776122 1.152938 10 1 0 -1.520619 2.763027 1.610887 11 1 0 -2.615249 1.919433 0.498355 12 6 0 -2.054833 0.753208 2.255148 13 1 0 -3.107758 0.889337 2.576768 14 1 0 -1.430530 0.953639 3.152955 15 6 0 -5.475342 0.978894 0.956310 16 6 0 -4.342215 0.266686 -0.901935 17 6 0 -4.837545 -0.827501 -0.296367 18 1 0 -6.488063 1.393475 0.878959 19 1 0 -3.746165 0.476237 -1.763637 20 1 0 -4.817798 -1.882794 -0.461920 21 1 0 -4.907706 1.224274 1.866377 22 8 0 -5.561812 -0.472209 0.851903 23 8 0 -4.703697 1.427376 -0.196908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464809 0.000000 3 C 2.438558 1.342277 0.000000 4 C 1.342737 2.438810 2.838144 0.000000 5 H 1.086816 2.184724 3.382780 2.133001 0.000000 6 H 2.184798 1.086822 2.132419 3.383499 2.459502 7 H 3.444886 2.130923 1.086500 3.922226 4.300927 8 H 2.132679 3.446098 3.922669 1.086872 2.508163 9 C 2.486557 2.879611 2.539441 1.500901 3.491604 10 H 3.334312 3.863798 3.451706 2.154610 4.244230 11 H 3.041195 3.362957 3.018927 2.129014 3.995199 12 C 2.880406 2.487228 1.501760 2.539736 3.952545 13 H 3.862385 3.332475 2.154418 3.450394 4.945947 14 H 3.367746 3.043142 2.127015 3.022896 4.351307 15 C 5.385552 4.928478 4.105300 4.962262 6.354338 16 C 4.243485 4.014751 3.837085 4.097703 4.968402 17 C 4.711163 4.051995 3.697714 4.825309 5.456117 18 H 6.438759 6.021575 5.192762 5.944646 7.392276 19 H 4.014675 4.095638 4.238210 3.876132 4.565585 20 H 5.018232 4.178309 3.966840 5.390415 5.642968 21 H 5.119346 4.638697 3.622908 4.616482 6.163127 22 O 5.404969 4.634496 3.874494 5.343161 6.298809 23 O 4.686113 4.578994 4.103290 4.158425 5.556176 6 7 8 9 10 6 H 0.000000 7 H 2.505588 0.000000 8 H 4.302790 5.007331 0.000000 9 C 3.952345 3.490535 2.202174 0.000000 10 H 4.947417 4.342015 2.434826 1.106378 0.000000 11 H 4.347149 3.848239 2.670541 1.117011 1.774146 12 C 3.492139 2.203597 3.490653 1.540227 2.177115 13 H 4.242354 2.435792 4.340348 2.176064 2.638684 14 H 3.995728 2.667957 3.853506 2.182026 2.379070 15 C 5.598230 4.180265 5.669912 3.842550 4.387646 16 C 4.490303 4.192379 4.727564 3.656334 4.528509 17 C 4.332113 3.695472 5.633889 4.311468 5.247047 18 H 6.671875 5.213864 6.569316 4.789689 5.204507 19 H 4.528405 4.768984 4.328158 3.780896 4.644338 20 H 4.187244 3.785561 6.246102 5.057883 6.062308 21 H 5.420891 3.705648 5.367667 3.311362 3.728994 22 O 5.051696 3.668994 6.195291 4.460182 5.232021 23 O 5.287240 4.501501 4.700785 3.291946 3.896675 11 12 13 14 15 11 H 0.000000 12 C 2.181850 0.000000 13 H 2.371385 1.109334 0.000000 14 H 3.063204 1.111748 1.774604 0.000000 15 C 3.045401 3.665760 2.870428 4.602868 0.000000 16 C 2.770342 3.928866 3.743388 5.039042 2.290042 17 C 3.621578 4.092964 3.767572 5.165078 2.288896 18 H 3.926854 4.685868 3.816172 5.562657 1.097025 19 H 2.911769 4.368976 4.406511 5.455544 3.262028 20 H 4.497809 4.686677 4.454500 5.708438 3.260828 21 H 2.758639 2.917521 1.963836 3.717429 1.100292 22 O 3.811454 3.971100 3.294138 4.939167 1.457421 23 O 2.255466 3.671997 3.244963 4.707402 1.458247 16 17 18 19 20 16 C 0.000000 17 C 1.345105 0.000000 18 H 3.007641 3.006382 0.000000 19 H 1.068512 2.245824 3.916969 0.000000 20 H 2.245007 1.068383 3.914292 2.899637 0.000000 21 H 2.983338 2.981973 1.871136 3.884036 3.883674 22 O 2.260383 1.403324 2.083135 3.322224 2.066262 23 O 1.405324 2.261035 2.083891 2.067891 3.322721 21 22 23 21 H 0.000000 22 O 2.082081 0.000000 23 O 2.083270 2.333407 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.651192 0.451473 -0.866353 2 6 0 -2.006800 1.410815 0.033696 3 6 0 -1.299152 0.984800 1.091737 4 6 0 -2.370379 -0.858820 -0.781388 5 1 0 -3.358707 0.850437 -1.588446 6 1 0 -2.130776 2.465386 -0.198023 7 1 0 -0.811759 1.671131 1.778673 8 1 0 -2.827334 -1.596068 -1.436328 9 6 0 -1.368676 -1.392223 0.200844 10 1 0 -1.659825 -2.403678 0.541819 11 1 0 -0.396169 -1.518377 -0.333972 12 6 0 -1.165058 -0.474317 1.420797 13 1 0 -0.172130 -0.677329 1.871909 14 1 0 -1.914887 -0.720599 2.203796 15 6 0 2.396430 -0.731630 0.591710 16 6 0 1.556609 0.170649 -1.338285 17 6 0 1.992491 1.192630 -0.580083 18 1 0 3.397849 -1.178644 0.620068 19 1 0 1.082063 0.054181 -2.288527 20 1 0 2.026033 2.257700 -0.657173 21 1 0 1.699689 -1.025911 1.390831 22 8 0 2.537659 0.718595 0.622996 23 8 0 1.782381 -1.055907 -0.690581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8359359 0.6897717 0.6633737 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.3534796605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.023011 -0.003102 0.004500 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586050672369E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9984 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 -0.000016125 0.000146242 -0.000000905 2 6 0.000207911 0.000175930 -0.000243708 3 6 0.000022680 -0.000252962 -0.000060455 4 6 -0.000006388 -0.000141317 -0.000014014 5 1 -0.000012640 0.000013613 -0.000002377 6 1 0.000014467 0.000016208 0.000011048 7 1 -0.000293126 -0.000041895 0.000297911 8 1 -0.000018443 -0.000011566 -0.000013474 9 6 0.000005514 0.000008803 -0.000015512 10 1 0.000066873 -0.000021444 0.000000508 11 1 -0.000014617 0.000042048 0.000041420 12 6 -0.000203749 0.000178188 0.000086074 13 1 0.000221859 -0.000104793 -0.000150274 14 1 -0.000062845 0.000029583 0.000023936 15 6 -0.000125251 0.000079680 0.000295711 16 6 0.000064554 -0.000249777 -0.000088865 17 6 0.000479885 0.000047812 -0.000381687 18 1 0.000026307 0.000053943 0.000014191 19 1 -0.000037208 -0.000019448 -0.000027811 20 1 -0.000079510 0.000069643 -0.000042445 21 1 0.000001866 0.000086763 0.000084090 22 8 -0.000277482 0.000011963 0.000266432 23 8 0.000035468 -0.000117215 -0.000079793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479885 RMS 0.000140653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486790 RMS 0.000081004 Search for a saddle point. Step number 53 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 40 41 45 46 47 48 49 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00119 0.00005 0.00034 0.00170 0.00356 Eigenvalues --- 0.00631 0.00761 0.00887 0.00995 0.01396 Eigenvalues --- 0.01522 0.01621 0.01811 0.01912 0.02156 Eigenvalues --- 0.02437 0.02579 0.02696 0.03240 0.03341 Eigenvalues --- 0.03405 0.03787 0.03967 0.04742 0.05501 Eigenvalues --- 0.05614 0.05802 0.06317 0.07155 0.07703 Eigenvalues --- 0.08171 0.08716 0.09831 0.10436 0.10703 Eigenvalues --- 0.10979 0.13077 0.14317 0.14960 0.20794 Eigenvalues --- 0.22518 0.23238 0.23595 0.23962 0.24363 Eigenvalues --- 0.24740 0.25006 0.25275 0.25714 0.26468 Eigenvalues --- 0.27337 0.27382 0.28053 0.31452 0.31703 Eigenvalues --- 0.32919 0.34888 0.38396 0.39743 0.42014 Eigenvalues --- 0.64307 0.65055 0.71294 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 D66 1 0.79430 -0.21933 0.18951 -0.18692 -0.17812 A40 D61 D65 R12 D49 1 0.17397 -0.15974 -0.15095 -0.14211 -0.09166 RFO step: Lambda0=2.159626934D-07 Lambda=-9.07465912D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01383102 RMS(Int)= 0.00006099 Iteration 2 RMS(Cart)= 0.00007446 RMS(Int)= 0.00001510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76809 0.00002 0.00000 -0.00014 -0.00014 2.76795 R2 2.53741 -0.00014 0.00000 -0.00025 -0.00024 2.53717 R3 2.05378 -0.00001 0.00000 0.00002 0.00002 2.05380 R4 2.53654 0.00027 0.00000 0.00011 0.00010 2.53664 R5 2.05380 -0.00002 0.00000 -0.00002 -0.00002 2.05378 R6 2.05319 0.00032 0.00000 0.00126 0.00124 2.05443 R7 2.83792 0.00014 0.00000 0.00075 0.00074 2.83866 R8 6.98767 -0.00006 0.00000 -0.07941 -0.07945 6.90822 R9 2.05389 -0.00001 0.00000 0.00006 0.00006 2.05395 R10 2.83629 -0.00002 0.00000 -0.00019 -0.00019 2.83610 R11 6.98343 -0.00004 0.00000 -0.07655 -0.07654 6.90689 R12 7.15367 0.00004 0.00000 -0.09022 -0.09020 7.06348 R13 2.09075 -0.00001 0.00000 0.00007 0.00007 2.09082 R14 2.11084 -0.00001 0.00000 -0.00007 -0.00007 2.11077 R15 2.91061 0.00000 0.00000 0.00007 0.00007 2.91068 R16 2.09634 -0.00024 0.00000 -0.00105 -0.00103 2.09531 R17 2.10090 -0.00001 0.00000 -0.00015 -0.00015 2.10075 R18 3.71111 -0.00001 0.00000 -0.00321 -0.00319 3.70792 R19 2.07308 0.00000 0.00000 -0.00003 -0.00003 2.07305 R20 2.07925 0.00005 0.00000 0.00000 0.00001 2.07926 R21 2.75413 0.00011 0.00000 0.00007 0.00008 2.75421 R22 2.75569 0.00018 0.00000 0.00065 0.00064 2.75632 R23 2.54188 -0.00024 0.00000 -0.00052 -0.00051 2.54137 R24 2.01920 0.00000 0.00000 0.00002 0.00002 2.01922 R25 2.65568 0.00008 0.00000 -0.00005 -0.00006 2.65562 R26 2.01895 -0.00008 0.00000 -0.00042 -0.00043 2.01853 R27 2.65190 0.00049 0.00000 0.00182 0.00182 2.65371 A1 2.10391 0.00003 0.00000 0.00029 0.00029 2.10420 A2 2.04228 0.00000 0.00000 -0.00011 -0.00011 2.04217 A3 2.13698 -0.00002 0.00000 -0.00018 -0.00018 2.13680 A4 2.10412 0.00000 0.00000 0.00051 0.00049 2.10461 A5 2.04239 -0.00001 0.00000 -0.00021 -0.00021 2.04218 A6 2.13668 0.00000 0.00000 -0.00029 -0.00028 2.13640 A7 2.13456 0.00022 0.00000 0.00313 0.00309 2.13765 A8 2.12723 -0.00012 0.00000 -0.00035 -0.00033 2.12690 A9 1.66602 -0.00001 0.00000 -0.00904 -0.00900 1.65702 A10 2.02101 -0.00010 0.00000 -0.00274 -0.00272 2.01829 A11 1.64506 0.00003 0.00000 0.00869 0.00866 1.65372 A12 2.13634 -0.00003 0.00000 -0.00020 -0.00020 2.13614 A13 2.12679 0.00006 0.00000 0.00049 0.00049 2.12728 A14 2.01959 -0.00003 0.00000 -0.00028 -0.00028 2.01931 A15 1.59814 -0.00006 0.00000 -0.00341 -0.00346 1.59467 A16 1.92939 -0.00003 0.00000 -0.00064 -0.00063 1.92875 A17 1.88374 0.00001 0.00000 0.00028 0.00028 1.88402 A18 1.97663 0.00003 0.00000 0.00071 0.00071 1.97733 A19 1.84774 0.00001 0.00000 0.00014 0.00014 1.84789 A20 1.91294 0.00001 0.00000 -0.00009 -0.00009 1.91285 A21 1.90863 -0.00002 0.00000 -0.00043 -0.00043 1.90820 A22 1.97542 0.00002 0.00000 0.00118 0.00117 1.97659 A23 1.92499 0.00001 0.00000 -0.00096 -0.00096 1.92403 A24 1.88529 0.00000 0.00000 0.00010 0.00011 1.88540 A25 1.90854 -0.00001 0.00000 -0.00059 -0.00058 1.90796 A26 1.91416 0.00000 0.00000 0.00000 0.00000 1.91416 A27 1.85120 -0.00002 0.00000 0.00022 0.00021 1.85141 A28 2.47510 0.00009 0.00000 0.00300 0.00301 2.47811 A29 2.03789 -0.00003 0.00000 -0.00081 -0.00079 2.03709 A30 1.89278 0.00004 0.00000 0.00069 0.00068 1.89346 A31 1.89284 0.00003 0.00000 -0.00057 -0.00056 1.89228 A32 1.88800 0.00010 0.00000 0.00104 0.00106 1.88906 A33 1.88864 0.00001 0.00000 0.00020 0.00016 1.88881 A34 1.85559 -0.00017 0.00000 -0.00055 -0.00055 1.85504 A35 2.38622 0.00001 0.00000 -0.00003 -0.00003 2.38619 A36 1.92973 -0.00006 0.00000 -0.00020 -0.00019 1.92954 A37 1.96719 0.00005 0.00000 0.00023 0.00022 1.96741 A38 1.49440 -0.00001 0.00000 0.00799 0.00800 1.50241 A39 1.68766 0.00006 0.00000 -0.00877 -0.00879 1.67888 A40 1.50999 -0.00003 0.00000 0.00323 0.00322 1.51321 A41 1.78469 0.00003 0.00000 0.01086 0.01089 1.79558 A42 1.36058 -0.00009 0.00000 -0.00100 -0.00105 1.35953 A43 2.38463 -0.00003 0.00000 0.00085 0.00086 2.38548 A44 1.93102 0.00006 0.00000 0.00002 0.00001 1.93103 A45 1.96753 -0.00003 0.00000 -0.00086 -0.00086 1.96667 A46 2.39500 -0.00008 0.00000 -0.01134 -0.01136 2.38364 A47 1.85467 -0.00002 0.00000 -0.00002 -0.00002 1.85465 A48 1.85339 0.00020 0.00000 0.00076 0.00075 1.85413 D1 -0.19038 0.00002 0.00000 0.00172 0.00172 -0.18866 D2 2.95108 0.00000 0.00000 0.00161 0.00160 2.95268 D3 2.94582 0.00002 0.00000 0.00180 0.00180 2.94762 D4 -0.19591 0.00001 0.00000 0.00168 0.00168 -0.19422 D5 -3.13689 0.00001 0.00000 0.00009 0.00009 -3.13679 D6 -0.02938 0.00002 0.00000 0.00048 0.00048 -0.02890 D7 0.01040 0.00000 0.00000 0.00001 0.00001 0.01041 D8 3.11791 0.00001 0.00000 0.00040 0.00039 3.11831 D9 -3.13894 -0.00003 0.00000 -0.00146 -0.00148 -3.14042 D10 -0.02813 -0.00002 0.00000 0.00007 0.00008 -0.02805 D11 1.69038 -0.00002 0.00000 0.00456 0.00456 1.69494 D12 0.00279 -0.00002 0.00000 -0.00134 -0.00136 0.00144 D13 3.11361 -0.00001 0.00000 0.00019 0.00020 3.11381 D14 -1.45107 0.00000 0.00000 0.00468 0.00468 -1.44638 D15 -1.36123 0.00006 0.00000 0.01609 0.01610 -1.34513 D16 1.80939 0.00005 0.00000 0.01461 0.01460 1.82400 D17 0.41976 -0.00001 0.00000 -0.00357 -0.00357 0.41619 D18 2.56419 0.00000 0.00000 -0.00420 -0.00420 2.55999 D19 -1.70308 -0.00002 0.00000 -0.00440 -0.00439 -1.70748 D20 -2.75073 0.00000 0.00000 -0.00203 -0.00202 -2.75274 D21 -0.60630 0.00002 0.00000 -0.00267 -0.00265 -0.60895 D22 1.40961 0.00000 0.00000 -0.00286 -0.00284 1.40677 D23 -1.31027 0.00000 0.00000 0.00168 0.00165 -1.30862 D24 0.83416 0.00002 0.00000 0.00104 0.00102 0.83518 D25 2.85007 0.00000 0.00000 0.00084 0.00082 2.85090 D26 -1.19232 0.00016 0.00000 -0.00640 -0.00635 -1.19867 D27 1.18961 0.00013 0.00000 -0.00493 -0.00491 1.18470 D28 -3.13013 0.00010 0.00000 -0.00532 -0.00531 -3.13544 D29 0.94789 0.00004 0.00000 -0.00670 -0.00668 0.94121 D30 -2.95336 0.00001 0.00000 -0.00524 -0.00523 -2.95860 D31 -0.98992 -0.00002 0.00000 -0.00563 -0.00563 -0.99555 D32 2.57567 -0.00002 0.00000 -0.00412 -0.00412 2.57155 D33 -1.69424 -0.00002 0.00000 -0.00414 -0.00413 -1.69838 D34 0.42129 -0.00002 0.00000 -0.00404 -0.00403 0.41726 D35 -0.59786 -0.00001 0.00000 -0.00376 -0.00376 -0.60162 D36 1.41541 -0.00001 0.00000 -0.00377 -0.00377 1.41164 D37 -2.75224 -0.00001 0.00000 -0.00367 -0.00367 -2.75591 D38 2.21050 -0.00008 0.00000 -0.01108 -0.01109 2.19941 D39 -0.58594 0.00002 0.00000 0.00522 0.00522 -0.58072 D40 -2.73945 0.00000 0.00000 0.00607 0.00607 -2.73338 D41 1.52061 0.00002 0.00000 0.00614 0.00614 1.52675 D42 -2.74933 0.00004 0.00000 0.00561 0.00561 -2.74372 D43 1.38034 0.00001 0.00000 0.00646 0.00646 1.38680 D44 -0.64279 0.00004 0.00000 0.00653 0.00653 -0.63625 D45 1.51552 0.00004 0.00000 0.00574 0.00574 1.52126 D46 -0.63800 0.00001 0.00000 0.00659 0.00659 -0.63141 D47 -2.66112 0.00004 0.00000 0.00666 0.00666 -2.65446 D48 -1.45201 -0.00001 0.00000 0.01224 0.01225 -1.43976 D49 0.73106 0.00002 0.00000 0.01266 0.01267 0.74373 D50 2.79394 0.00000 0.00000 0.01248 0.01249 2.80643 D51 0.56585 0.00009 0.00000 -0.00562 -0.00559 0.56026 D52 -3.08899 0.00007 0.00000 -0.00646 -0.00644 -3.09543 D53 1.05464 -0.00004 0.00000 -0.00765 -0.00763 1.04701 D54 -0.94884 0.00011 0.00000 -0.00764 -0.00762 -0.95646 D55 2.05735 0.00000 0.00000 -0.00022 -0.00021 2.05714 D56 -2.00008 0.00006 0.00000 -0.00006 -0.00003 -2.00011 D57 0.02502 0.00003 0.00000 0.00039 0.00040 0.02542 D58 -2.05736 -0.00001 0.00000 0.00039 0.00038 -2.05697 D59 1.99960 0.00000 0.00000 0.00165 0.00165 2.00125 D60 -0.02507 -0.00004 0.00000 0.00062 0.00061 -0.02446 D61 1.65306 0.00004 0.00000 -0.00490 -0.00491 1.64815 D62 1.70585 0.00007 0.00000 -0.00106 -0.00102 1.70483 D63 -0.00713 -0.00003 0.00000 -0.00058 -0.00058 -0.00771 D64 3.12975 0.00000 0.00000 0.00165 0.00163 3.13139 D65 -1.47681 0.00004 0.00000 -0.00472 -0.00472 -1.48153 D66 -1.42401 0.00007 0.00000 -0.00087 -0.00084 -1.42485 D67 -3.13699 -0.00003 0.00000 -0.00040 -0.00039 -3.13738 D68 -0.00011 0.00000 0.00000 0.00183 0.00182 0.00171 D69 0.01612 0.00002 0.00000 -0.00150 -0.00148 0.01463 D70 -3.11676 0.00003 0.00000 -0.00136 -0.00135 -3.11810 D71 1.45000 -0.00005 0.00000 0.00846 0.00847 1.45847 D72 1.70698 -0.00003 0.00000 0.01002 0.01004 1.71701 D73 -0.01597 -0.00002 0.00000 -0.00136 -0.00136 -0.01732 D74 3.12212 0.00000 0.00000 0.00030 0.00029 3.12241 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.076770 0.001800 NO RMS Displacement 0.013814 0.001200 NO Predicted change in Energy=-4.524696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247808 0.061995 0.125174 2 6 0 -0.974781 -0.984572 0.847433 3 6 0 -1.832991 -0.666665 1.829402 4 6 0 -0.580284 1.353790 0.277911 5 1 0 0.562709 -0.258380 -0.524144 6 1 0 -0.784846 -2.012500 0.550023 7 1 0 -2.387609 -1.418036 2.385955 8 1 0 -0.064116 2.153797 -0.246415 9 6 0 -1.720836 1.780438 1.155133 10 1 0 -1.508328 2.763313 1.616604 11 1 0 -2.615834 1.935221 0.505020 12 6 0 -2.060054 0.756139 2.254293 13 1 0 -3.111923 0.897373 2.575290 14 1 0 -1.435171 0.950694 3.152893 15 6 0 -5.472578 0.974035 0.957290 16 6 0 -4.323522 0.269011 -0.895001 17 6 0 -4.808454 -0.828816 -0.288205 18 1 0 -6.489030 1.378088 0.873661 19 1 0 -3.726982 0.482889 -1.755313 20 1 0 -4.777173 -1.884146 -0.450258 21 1 0 -4.912363 1.229061 1.869305 22 8 0 -5.542782 -0.478228 0.856289 23 8 0 -4.700284 1.427276 -0.194056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464735 0.000000 3 C 2.438881 1.342332 0.000000 4 C 1.342610 2.438836 2.838774 0.000000 5 H 1.086826 2.184594 3.383083 2.132795 0.000000 6 H 2.184590 1.086813 2.132297 3.383459 2.458999 7 H 3.446791 2.133313 1.087157 3.923429 4.303237 8 H 2.132477 3.446038 3.923384 1.086903 2.507716 9 C 2.486699 2.880375 2.540774 1.500802 3.491608 10 H 3.333225 3.863022 3.451874 2.154094 4.242949 11 H 3.043156 3.366822 3.022688 2.129109 3.996772 12 C 2.880837 2.487399 1.502152 2.540274 3.953207 13 H 3.860580 3.330854 2.153656 3.448980 4.944206 14 H 3.371453 3.045055 2.127378 3.026357 4.355913 15 C 5.368655 4.906974 4.086450 4.953818 6.335470 16 C 4.206549 3.977639 3.807966 4.069926 4.928582 17 C 4.665181 4.001373 3.655671 4.791834 5.406519 18 H 6.422241 5.999150 5.174279 5.938754 7.372849 19 H 3.977189 4.062307 4.214126 3.846320 4.524014 20 H 4.963238 4.117210 3.917565 5.350545 5.582375 21 H 5.114891 4.631301 3.616338 4.616818 6.157718 22 O 5.372440 4.595987 3.839922 5.321390 6.263461 23 O 4.668023 4.558627 4.086605 4.147596 5.536197 6 7 8 9 10 6 H 0.000000 7 H 2.508562 0.000000 8 H 4.302533 5.008591 0.000000 9 C 3.953305 3.491382 2.201920 0.000000 10 H 4.946656 4.341511 2.434768 1.106416 0.000000 11 H 4.351901 3.851537 2.669025 1.116972 1.774239 12 C 3.492285 2.202650 3.491527 1.540263 2.177107 13 H 4.240797 2.433434 4.339326 2.175264 2.640516 14 H 3.997295 2.665749 3.857789 2.182000 2.377209 15 C 5.573158 4.156936 5.664999 3.842526 4.399033 16 C 4.451474 4.166360 4.702725 3.641626 4.522722 17 C 4.277050 3.654969 5.604147 4.292414 5.236651 18 H 6.643685 5.189123 6.567786 4.793411 5.222854 19 H 4.494186 4.749478 4.299453 3.765495 4.636009 20 H 4.117732 3.737830 6.209625 5.034646 6.046167 21 H 5.411527 3.694378 5.370001 3.316611 3.742358 22 O 5.008567 3.630183 6.177321 4.449512 5.230916 23 O 5.264634 4.483383 4.693040 3.289703 3.905389 11 12 13 14 15 11 H 0.000000 12 C 2.181532 0.000000 13 H 2.368386 1.108790 0.000000 14 H 3.061779 1.111671 1.774252 0.000000 15 C 3.047855 3.657187 2.862951 4.595854 0.000000 16 C 2.766317 3.908789 3.729038 5.019234 2.290932 17 C 3.616170 4.065721 3.749340 5.136813 2.289670 18 H 3.930387 4.680684 3.812018 5.560491 1.097008 19 H 2.907408 4.350892 4.393657 5.437070 3.262905 20 H 4.491270 4.654937 4.434393 5.673446 3.260978 21 H 2.762967 2.916769 1.962145 3.716982 1.100296 22 O 3.809875 3.950629 3.279682 4.918198 1.457463 23 O 2.256468 3.662739 3.236196 4.700017 1.458583 16 17 18 19 20 16 C 0.000000 17 C 1.344836 0.000000 18 H 3.007930 3.007440 0.000000 19 H 1.068523 2.245564 3.916861 0.000000 20 H 2.244923 1.068158 3.914765 2.899815 0.000000 21 H 2.984932 2.983371 1.870667 3.885841 3.884675 22 O 2.260968 1.404285 2.083650 3.322852 2.066356 23 O 1.405294 2.260645 2.083759 2.068020 3.322208 21 22 23 21 H 0.000000 22 O 2.082898 0.000000 23 O 2.083681 2.333233 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.634914 0.461638 -0.862272 2 6 0 -1.984372 1.412072 0.042671 3 6 0 -1.279578 0.976630 1.098848 4 6 0 -2.364549 -0.851071 -0.782902 5 1 0 -3.338340 0.869254 -1.583543 6 1 0 -2.101353 2.468536 -0.183959 7 1 0 -0.785407 1.654400 1.790465 8 1 0 -2.826522 -1.581586 -1.441907 9 6 0 -1.368951 -1.397487 0.198230 10 1 0 -1.671720 -2.406478 0.536497 11 1 0 -0.397681 -1.533125 -0.336431 12 6 0 -1.154963 -0.485322 1.420759 13 1 0 -0.162048 -0.696601 1.866738 14 1 0 -1.903317 -0.729740 2.205639 15 6 0 2.396105 -0.732490 0.581806 16 6 0 1.534813 0.174404 -1.337593 17 6 0 1.963170 1.195671 -0.574634 18 1 0 3.402141 -1.169508 0.600093 19 1 0 1.056757 0.059303 -2.286253 20 1 0 1.985371 2.261354 -0.643826 21 1 0 1.708156 -1.040915 1.383210 22 8 0 2.521932 0.718968 0.622260 23 8 0 1.777243 -1.053864 -0.699285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8342853 0.6969636 0.6698270 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.8184164206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002796 -0.001190 0.000134 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586098267729E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9984 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 0.000010805 0.000035167 0.000012986 2 6 -0.000005708 0.000010889 -0.000020060 3 6 -0.000119570 0.000021624 0.000033651 4 6 -0.000017246 -0.000029117 -0.000005362 5 1 -0.000004661 0.000002060 -0.000006221 6 1 0.000017118 -0.000001788 0.000011963 7 1 0.000063265 0.000005097 -0.000025953 8 1 -0.000015351 -0.000001773 -0.000018494 9 6 0.000016625 -0.000021075 -0.000004237 10 1 0.000039822 -0.000014790 0.000013000 11 1 0.000006027 0.000047639 0.000012146 12 6 0.000057210 0.000027810 -0.000028677 13 1 -0.000049537 -0.000055123 -0.000015420 14 1 -0.000033748 0.000009352 0.000026513 15 6 -0.000008310 -0.000030705 -0.000010165 16 6 0.000055362 -0.000100859 0.000008906 17 6 -0.000026136 0.000029955 0.000092514 18 1 -0.000002680 -0.000016248 0.000008417 19 1 -0.000000863 0.000000588 -0.000001369 20 1 -0.000034201 -0.000013083 -0.000051866 21 1 0.000036577 -0.000003102 0.000021054 22 8 0.000043232 0.000081111 -0.000054503 23 8 -0.000028033 0.000016373 0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119570 RMS 0.000035271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055625 RMS 0.000017149 Search for a saddle point. Step number 54 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 40 41 46 47 48 49 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00121 -0.00001 0.00041 0.00168 0.00330 Eigenvalues --- 0.00616 0.00759 0.00887 0.00987 0.01393 Eigenvalues --- 0.01515 0.01619 0.01812 0.01913 0.02156 Eigenvalues --- 0.02438 0.02583 0.02697 0.03240 0.03341 Eigenvalues --- 0.03406 0.03789 0.03970 0.04743 0.05509 Eigenvalues --- 0.05627 0.05802 0.06320 0.07159 0.07704 Eigenvalues --- 0.08172 0.08719 0.09830 0.10436 0.10703 Eigenvalues --- 0.10979 0.13107 0.14318 0.14961 0.20796 Eigenvalues --- 0.22533 0.23251 0.23602 0.23967 0.24376 Eigenvalues --- 0.24742 0.25010 0.25276 0.25724 0.26468 Eigenvalues --- 0.27340 0.27383 0.28053 0.31457 0.31701 Eigenvalues --- 0.32938 0.34893 0.38399 0.39755 0.42015 Eigenvalues --- 0.64307 0.65052 0.71296 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 0.80974 -0.21759 -0.18476 0.18443 -0.17539 A40 D61 D65 R12 D49 1 0.17063 -0.15957 -0.15019 -0.14834 -0.08660 RFO step: Lambda0=7.111135738D-08 Lambda=-1.79876050D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.02702179 RMS(Int)= 0.00017701 Iteration 2 RMS(Cart)= 0.00031367 RMS(Int)= 0.00004931 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76795 0.00001 0.00000 0.00004 0.00003 2.76798 R2 2.53717 -0.00003 0.00000 0.00022 0.00022 2.53739 R3 2.05380 0.00000 0.00000 0.00001 0.00001 2.05381 R4 2.53664 0.00002 0.00000 -0.00009 -0.00010 2.53654 R5 2.05378 0.00000 0.00000 -0.00003 -0.00003 2.05375 R6 2.05443 -0.00004 0.00000 -0.00108 -0.00111 2.05332 R7 2.83866 -0.00002 0.00000 -0.00121 -0.00117 2.83748 R8 6.90822 -0.00001 0.00000 -0.15306 -0.15309 6.75513 R9 2.05395 0.00000 0.00000 0.00003 0.00003 2.05397 R10 2.83610 -0.00002 0.00000 0.00009 0.00010 2.83621 R11 6.90689 -0.00002 0.00000 -0.17497 -0.17503 6.73186 R12 7.06348 0.00002 0.00000 -0.18348 -0.18340 6.88008 R13 2.09082 0.00000 0.00000 0.00000 0.00000 2.09083 R14 2.11077 -0.00001 0.00000 0.00004 0.00004 2.11081 R15 2.91068 0.00000 0.00000 0.00004 0.00004 2.91071 R16 2.09531 0.00001 0.00000 0.00128 0.00130 2.09661 R17 2.10075 0.00000 0.00000 -0.00001 -0.00001 2.10074 R18 3.70792 -0.00003 0.00000 -0.03064 -0.03061 3.67731 R19 2.07305 0.00000 0.00000 -0.00012 -0.00012 2.07292 R20 2.07926 0.00002 0.00000 0.00058 0.00060 2.07986 R21 2.75421 -0.00006 0.00000 0.00007 0.00003 2.75423 R22 2.75632 0.00000 0.00000 -0.00068 -0.00068 2.75565 R23 2.54137 -0.00005 0.00000 0.00041 0.00040 2.54178 R24 2.01922 0.00000 0.00000 0.00000 0.00000 2.01921 R25 2.65562 0.00003 0.00000 0.00023 0.00023 2.65585 R26 2.01853 0.00001 0.00000 0.00033 0.00030 2.01882 R27 2.65371 -0.00005 0.00000 -0.00123 -0.00125 2.65247 A1 2.10420 0.00000 0.00000 -0.00009 -0.00009 2.10411 A2 2.04217 0.00000 0.00000 0.00007 0.00008 2.04225 A3 2.13680 -0.00001 0.00000 0.00001 0.00001 2.13682 A4 2.10461 0.00000 0.00000 -0.00040 -0.00041 2.10420 A5 2.04218 0.00000 0.00000 0.00021 0.00021 2.04240 A6 2.13640 0.00000 0.00000 0.00019 0.00020 2.13659 A7 2.13765 -0.00002 0.00000 -0.00295 -0.00310 2.13455 A8 2.12690 -0.00001 0.00000 0.00103 0.00105 2.12796 A9 1.65702 -0.00001 0.00000 -0.01251 -0.01242 1.64460 A10 2.01829 0.00004 0.00000 0.00190 0.00204 2.02033 A11 1.65372 0.00003 0.00000 0.02758 0.02750 1.68122 A12 2.13614 0.00000 0.00000 -0.00002 -0.00002 2.13612 A13 2.12728 0.00000 0.00000 0.00007 0.00008 2.12736 A14 2.01931 0.00000 0.00000 -0.00006 -0.00007 2.01925 A15 1.59467 0.00002 0.00000 0.00972 0.00969 1.60437 A16 1.92875 0.00000 0.00000 0.00013 0.00013 1.92888 A17 1.88402 -0.00001 0.00000 -0.00038 -0.00037 1.88366 A18 1.97733 0.00000 0.00000 0.00033 0.00032 1.97765 A19 1.84789 0.00000 0.00000 0.00043 0.00043 1.84831 A20 1.91285 0.00000 0.00000 -0.00015 -0.00015 1.91270 A21 1.90820 0.00001 0.00000 -0.00036 -0.00036 1.90784 A22 1.97659 0.00001 0.00000 -0.00010 -0.00011 1.97648 A23 1.92403 -0.00003 0.00000 -0.00023 -0.00016 1.92387 A24 1.88540 0.00000 0.00000 0.00025 0.00024 1.88564 A25 1.90796 0.00002 0.00000 -0.00020 -0.00026 1.90770 A26 1.91416 -0.00001 0.00000 0.00042 0.00042 1.91458 A27 1.85141 0.00000 0.00000 -0.00014 -0.00011 1.85130 A28 2.47811 -0.00002 0.00000 0.00069 0.00048 2.47858 A29 2.03709 0.00000 0.00000 0.00101 0.00107 2.03816 A30 1.89346 -0.00001 0.00000 -0.00064 -0.00064 1.89282 A31 1.89228 0.00002 0.00000 0.00067 0.00068 1.89296 A32 1.88906 0.00001 0.00000 -0.00109 -0.00112 1.88794 A33 1.88881 0.00001 0.00000 -0.00044 -0.00049 1.88831 A34 1.85504 -0.00002 0.00000 0.00047 0.00048 1.85552 A35 2.38619 0.00000 0.00000 0.00006 0.00007 2.38626 A36 1.92954 -0.00001 0.00000 0.00017 0.00015 1.92970 A37 1.96741 0.00000 0.00000 -0.00024 -0.00023 1.96718 A38 1.50241 -0.00002 0.00000 -0.00112 -0.00117 1.50124 A39 1.67888 0.00003 0.00000 -0.00552 -0.00552 1.67336 A40 1.51321 -0.00001 0.00000 0.00785 0.00785 1.52106 A41 1.79558 -0.00002 0.00000 0.00546 0.00555 1.80113 A42 1.35953 0.00001 0.00000 0.00311 0.00297 1.36250 A43 2.38548 -0.00003 0.00000 -0.00110 -0.00107 2.38441 A44 1.93103 0.00000 0.00000 -0.00008 -0.00006 1.93096 A45 1.96667 0.00003 0.00000 0.00118 0.00113 1.96781 A46 2.38364 0.00001 0.00000 -0.00487 -0.00505 2.37859 A47 1.85465 0.00003 0.00000 -0.00005 -0.00006 1.85459 A48 1.85413 -0.00001 0.00000 -0.00062 -0.00063 1.85350 D1 -0.18866 0.00001 0.00000 0.00060 0.00060 -0.18806 D2 2.95268 0.00002 0.00000 0.00143 0.00141 2.95409 D3 2.94762 0.00001 0.00000 0.00037 0.00037 2.94799 D4 -0.19422 0.00001 0.00000 0.00120 0.00119 -0.19304 D5 -3.13679 0.00000 0.00000 0.00003 0.00003 -3.13676 D6 -0.02890 0.00000 0.00000 -0.00021 -0.00020 -0.02910 D7 0.01041 0.00000 0.00000 0.00027 0.00027 0.01068 D8 3.11831 0.00001 0.00000 0.00003 0.00003 3.11834 D9 -3.14042 0.00001 0.00000 0.00066 0.00064 -3.13978 D10 -0.02805 -0.00001 0.00000 0.00020 0.00020 -0.02785 D11 1.69494 0.00002 0.00000 0.02522 0.02518 1.72012 D12 0.00144 0.00000 0.00000 -0.00022 -0.00022 0.00122 D13 3.11381 -0.00002 0.00000 -0.00067 -0.00066 3.11314 D14 -1.44638 0.00001 0.00000 0.02434 0.02432 -1.42207 D15 -1.34513 0.00000 0.00000 0.03085 0.03095 -1.31418 D16 1.82400 0.00002 0.00000 0.03129 0.03138 1.85538 D17 0.41619 -0.00001 0.00000 -0.00131 -0.00131 0.41489 D18 2.55999 0.00001 0.00000 -0.00181 -0.00185 2.55814 D19 -1.70748 -0.00001 0.00000 -0.00196 -0.00193 -1.70941 D20 -2.75274 -0.00002 0.00000 -0.00182 -0.00181 -2.75455 D21 -0.60895 -0.00001 0.00000 -0.00231 -0.00235 -0.61130 D22 1.40677 -0.00002 0.00000 -0.00246 -0.00243 1.40433 D23 -1.30862 -0.00001 0.00000 -0.00430 -0.00442 -1.31304 D24 0.83518 0.00000 0.00000 -0.00479 -0.00496 0.83022 D25 2.85090 -0.00001 0.00000 -0.00494 -0.00505 2.84585 D26 -1.19867 0.00004 0.00000 -0.00622 -0.00617 -1.20484 D27 1.18470 0.00000 0.00000 -0.00750 -0.00741 1.17730 D28 -3.13544 0.00003 0.00000 -0.00549 -0.00546 -3.14090 D29 0.94121 0.00003 0.00000 -0.00280 -0.00284 0.93837 D30 -2.95860 -0.00001 0.00000 -0.00408 -0.00407 -2.96267 D31 -0.99555 0.00002 0.00000 -0.00207 -0.00213 -0.99768 D32 2.57155 -0.00002 0.00000 -0.00072 -0.00072 2.57083 D33 -1.69838 -0.00003 0.00000 -0.00035 -0.00035 -1.69873 D34 0.41726 -0.00002 0.00000 -0.00086 -0.00086 0.41640 D35 -0.60162 -0.00001 0.00000 -0.00094 -0.00095 -0.60256 D36 1.41164 -0.00002 0.00000 -0.00058 -0.00058 1.41106 D37 -2.75591 -0.00001 0.00000 -0.00109 -0.00108 -2.75699 D38 2.19941 0.00003 0.00000 -0.00749 -0.00759 2.19182 D39 -0.58072 0.00001 0.00000 0.00165 0.00166 -0.57906 D40 -2.73338 0.00003 0.00000 0.00216 0.00214 -2.73124 D41 1.52675 0.00002 0.00000 0.00221 0.00219 1.52893 D42 -2.74372 0.00002 0.00000 0.00136 0.00137 -2.74235 D43 1.38680 0.00003 0.00000 0.00187 0.00186 1.38866 D44 -0.63625 0.00002 0.00000 0.00191 0.00190 -0.63435 D45 1.52126 0.00001 0.00000 0.00114 0.00115 1.52240 D46 -0.63141 0.00003 0.00000 0.00165 0.00163 -0.62978 D47 -2.65446 0.00002 0.00000 0.00169 0.00168 -2.65278 D48 -1.43976 -0.00001 0.00000 0.05461 0.05459 -1.38517 D49 0.74373 0.00000 0.00000 0.05419 0.05416 0.79789 D50 2.80643 0.00001 0.00000 0.05451 0.05446 2.86088 D51 0.56026 0.00001 0.00000 -0.04944 -0.04947 0.51079 D52 -3.09543 -0.00001 0.00000 0.01099 0.01101 -3.08442 D53 1.04701 0.00000 0.00000 0.01200 0.01201 1.05902 D54 -0.95646 0.00002 0.00000 0.01224 0.01228 -0.94418 D55 2.05714 0.00000 0.00000 0.00388 0.00391 2.06105 D56 -2.00011 -0.00001 0.00000 0.00397 0.00406 -1.99606 D57 0.02542 0.00000 0.00000 0.00317 0.00318 0.02860 D58 -2.05697 0.00001 0.00000 -0.00375 -0.00378 -2.06075 D59 2.00125 0.00000 0.00000 -0.00517 -0.00524 1.99601 D60 -0.02446 -0.00001 0.00000 -0.00393 -0.00394 -0.02840 D61 1.64815 0.00001 0.00000 -0.00997 -0.00999 1.63816 D62 1.70483 0.00000 0.00000 -0.00722 -0.00714 1.69768 D63 -0.00771 0.00000 0.00000 -0.00071 -0.00070 -0.00841 D64 3.13139 0.00000 0.00000 -0.00197 -0.00201 3.12938 D65 -1.48153 0.00000 0.00000 -0.00937 -0.00936 -1.49089 D66 -1.42485 -0.00002 0.00000 -0.00662 -0.00652 -1.43136 D67 -3.13738 -0.00001 0.00000 -0.00011 -0.00007 -3.13746 D68 0.00171 -0.00002 0.00000 -0.00137 -0.00138 0.00033 D69 0.01463 0.00001 0.00000 0.00334 0.00335 0.01799 D70 -3.11810 0.00000 0.00000 0.00378 0.00382 -3.11428 D71 1.45847 -0.00001 0.00000 0.00062 0.00056 1.45903 D72 1.71701 -0.00001 0.00000 0.00579 0.00583 1.72285 D73 -0.01732 0.00001 0.00000 -0.00120 -0.00120 -0.01852 D74 3.12241 0.00001 0.00000 -0.00214 -0.00217 3.12024 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.116303 0.001800 NO RMS Displacement 0.026935 0.001200 NO Predicted change in Energy=-5.089340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274308 0.060605 0.111170 2 6 0 -1.018128 -0.979646 0.825390 3 6 0 -1.868573 -0.655230 1.811904 4 6 0 -0.583452 1.356697 0.276988 5 1 0 0.528993 -0.267909 -0.543039 6 1 0 -0.846390 -2.008096 0.518916 7 1 0 -2.433230 -1.403583 2.361240 8 1 0 -0.054396 2.152365 -0.241086 9 6 0 -1.714348 1.795266 1.160899 10 1 0 -1.483142 2.769407 1.631804 11 1 0 -2.607540 1.972411 0.513982 12 6 0 -2.070573 0.766531 2.250524 13 1 0 -3.120450 0.922921 2.573394 14 1 0 -1.442399 0.941595 3.150828 15 6 0 -5.462829 0.961592 0.959160 16 6 0 -4.288544 0.257803 -0.876800 17 6 0 -4.769276 -0.841480 -0.268825 18 1 0 -6.482469 1.355236 0.866066 19 1 0 -3.683611 0.472692 -1.730977 20 1 0 -4.724379 -1.897392 -0.424808 21 1 0 -4.911165 1.225180 1.874329 22 8 0 -5.519075 -0.491756 0.865045 23 8 0 -4.685753 1.416567 -0.187823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464752 0.000000 3 C 2.438565 1.342279 0.000000 4 C 1.342729 2.438890 2.838196 0.000000 5 H 1.086832 2.184663 3.382913 2.132914 0.000000 6 H 2.184733 1.086798 2.132351 3.383710 2.459203 7 H 3.444939 2.130979 1.086572 3.922363 4.301088 8 H 2.132582 3.446105 3.922830 1.086917 2.507837 9 C 2.486904 2.880525 2.540182 1.500856 3.491801 10 H 3.333349 3.862892 3.450961 2.154233 4.243102 11 H 3.043227 3.367172 3.022445 2.128898 3.996770 12 C 2.881273 2.487525 1.501532 2.540604 3.953708 13 H 3.860914 3.330921 2.153514 3.449348 4.944559 14 H 3.373440 3.046117 2.127015 3.028045 4.358204 15 C 5.334006 4.851976 4.032365 4.942650 6.298429 16 C 4.138727 3.889004 3.730820 4.033176 4.857617 17 C 4.600314 3.909925 3.574661 4.759309 5.336276 18 H 6.386485 5.942419 5.120997 5.928357 7.333538 19 H 3.897008 3.968514 4.137460 3.797944 4.439113 20 H 4.891232 4.017655 3.834250 5.313087 5.501556 21 H 5.095626 4.595353 3.577318 4.614965 6.137451 22 O 5.327383 4.527486 3.774841 5.303109 6.213850 23 O 4.624811 4.496655 4.028368 4.128984 5.491559 6 7 8 9 10 6 H 0.000000 7 H 2.505525 0.000000 8 H 4.302824 5.007566 0.000000 9 C 3.953612 3.491453 2.201936 0.000000 10 H 4.946565 4.341496 2.435112 1.106417 0.000000 11 H 4.352713 3.852283 2.668530 1.116994 1.774543 12 C 3.492226 2.202992 3.491937 1.540284 2.177016 13 H 4.240646 2.435138 4.339759 2.175603 2.641378 14 H 3.997857 2.665531 3.859740 2.182322 2.376971 15 C 5.506757 4.091253 5.666540 3.845364 4.422506 16 C 4.350948 4.085009 4.682041 3.625259 4.524548 17 C 4.167801 3.562346 5.585156 4.281253 5.239234 18 H 6.572510 5.122788 6.571249 4.797450 5.251619 19 H 4.389322 4.672270 4.267584 3.740340 4.628743 20 H 3.992702 3.640779 6.184094 5.021003 6.042705 21 H 5.367831 3.645221 5.377997 3.324698 3.767598 22 O 4.924741 3.548586 6.170706 4.449039 5.245175 23 O 5.193120 4.418690 4.689744 3.285074 3.924021 11 12 13 14 15 11 H 0.000000 12 C 2.181297 0.000000 13 H 2.367632 1.109479 0.000000 14 H 3.061551 1.111664 1.774721 0.000000 15 C 3.061472 3.634979 2.844993 4.579047 0.000000 16 C 2.774875 3.867604 3.702792 4.978946 2.290200 17 C 3.633713 4.026887 3.729604 5.093280 2.289112 18 H 3.939535 4.661343 3.795396 5.549193 1.096944 19 H 2.906359 4.305878 4.364340 5.392117 3.262128 20 H 4.509735 4.614821 4.417688 5.622847 3.261053 21 H 2.777694 2.901869 1.945948 3.707048 1.100612 22 O 3.830456 3.923647 3.266981 4.888618 1.457478 23 O 2.262843 3.634178 3.212192 4.678839 1.458225 16 17 18 19 20 16 C 0.000000 17 C 1.345050 0.000000 18 H 3.009194 3.008083 0.000000 19 H 1.068522 2.245798 3.918816 0.000000 20 H 2.244797 1.068315 3.916226 2.899409 0.000000 21 H 2.981977 2.980659 1.871498 3.882185 3.882187 22 O 2.260546 1.403625 2.083148 3.322411 2.066658 23 O 1.405418 2.261042 2.083898 2.067973 3.322646 21 22 23 21 H 0.000000 22 O 2.082325 0.000000 23 O 2.083246 2.333377 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.607568 0.512354 -0.836561 2 6 0 -1.924723 1.419897 0.088419 3 6 0 -1.224382 0.936493 1.126472 4 6 0 -2.372837 -0.809025 -0.794354 5 1 0 -3.304727 0.958266 -1.541072 6 1 0 -2.015122 2.484973 -0.107975 7 1 0 -0.708537 1.583611 1.830591 8 1 0 -2.859338 -1.508652 -1.469058 9 6 0 -1.385579 -1.408715 0.163904 10 1 0 -1.713858 -2.417495 0.478158 11 1 0 -0.422569 -1.556635 -0.382362 12 6 0 -1.136458 -0.535744 1.408225 13 1 0 -0.144899 -0.785385 1.838844 14 1 0 -1.883755 -0.781129 2.193802 15 6 0 2.386094 -0.760644 0.539823 16 6 0 1.491151 0.216151 -1.328321 17 6 0 1.929613 1.208902 -0.533742 18 1 0 3.393270 -1.195087 0.527911 19 1 0 0.995933 0.135984 -2.271758 20 1 0 1.946135 2.276698 -0.562654 21 1 0 1.709237 -1.099686 1.338738 22 8 0 2.509918 0.688535 0.633574 23 8 0 1.749628 -1.035219 -0.743118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8373321 0.7100780 0.6810380 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.7381876659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.017213 -0.003280 0.003363 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586056566911E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9984 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 -0.000027556 0.000147772 0.000003089 2 6 0.000244867 0.000180667 -0.000204801 3 6 0.000091700 -0.000337935 -0.000105264 4 6 0.000000787 -0.000154935 -0.000005109 5 1 -0.000011211 0.000013413 0.000000448 6 1 0.000009244 0.000019287 0.000004679 7 1 -0.000286560 -0.000078182 0.000305931 8 1 -0.000012227 -0.000011606 -0.000005283 9 6 0.000008460 0.000001570 -0.000022765 10 1 0.000043744 -0.000016432 -0.000009181 11 1 -0.000004379 0.000021016 0.000027076 12 6 -0.000172419 0.000259504 0.000102417 13 1 0.000163519 -0.000075017 -0.000082333 14 1 -0.000033082 0.000032901 0.000016059 15 6 -0.000096506 0.000011986 0.000242040 16 6 0.000011211 -0.000165707 -0.000046037 17 6 0.000379161 0.000076209 -0.000376729 18 1 0.000023254 0.000050166 0.000009237 19 1 -0.000017526 -0.000022673 -0.000013553 20 1 -0.000095283 0.000079575 -0.000015958 21 1 -0.000027636 0.000055566 0.000023550 22 8 -0.000207555 0.000040496 0.000249659 23 8 0.000015992 -0.000127640 -0.000097170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379161 RMS 0.000131738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397274 RMS 0.000071822 Search for a saddle point. Step number 55 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 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00121 0.00010 0.00041 0.00168 0.00331 Eigenvalues --- 0.00618 0.00759 0.00887 0.00987 0.01400 Eigenvalues --- 0.01516 0.01620 0.01818 0.01915 0.02156 Eigenvalues --- 0.02439 0.02585 0.02700 0.03241 0.03341 Eigenvalues --- 0.03408 0.03789 0.03973 0.04743 0.05515 Eigenvalues --- 0.05647 0.05803 0.06322 0.07162 0.07704 Eigenvalues --- 0.08172 0.08723 0.09845 0.10436 0.10703 Eigenvalues --- 0.10979 0.13123 0.14320 0.14964 0.20803 Eigenvalues --- 0.22542 0.23261 0.23609 0.23973 0.24389 Eigenvalues --- 0.24744 0.25018 0.25278 0.25732 0.26468 Eigenvalues --- 0.27343 0.27384 0.28054 0.31458 0.31706 Eigenvalues --- 0.32975 0.34907 0.38405 0.39787 0.42019 Eigenvalues --- 0.64310 0.65058 0.71298 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 0.81223 -0.21637 -0.18475 0.18468 -0.17523 A40 D61 D65 R12 D49 1 0.17066 -0.15896 -0.14945 -0.13649 -0.08896 RFO step: Lambda0=2.010866967D-07 Lambda=-1.20390329D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01924789 RMS(Int)= 0.00010176 Iteration 2 RMS(Cart)= 0.00019524 RMS(Int)= 0.00003822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76798 0.00000 0.00000 -0.00012 -0.00012 2.76786 R2 2.53739 -0.00016 0.00000 -0.00021 -0.00022 2.53717 R3 2.05381 -0.00001 0.00000 0.00001 0.00001 2.05383 R4 2.53654 0.00025 0.00000 0.00002 0.00002 2.53656 R5 2.05375 -0.00002 0.00000 0.00005 0.00005 2.05380 R6 2.05332 0.00033 0.00000 0.00096 0.00094 2.05427 R7 2.83748 0.00023 0.00000 0.00070 0.00074 2.83823 R8 6.75513 0.00000 0.00000 0.11255 0.11254 6.86766 R9 2.05397 -0.00001 0.00000 0.00005 0.00005 2.05402 R10 2.83621 -0.00002 0.00000 -0.00017 -0.00017 2.83604 R11 6.73186 0.00000 0.00000 0.13520 0.13514 6.86700 R12 6.88008 0.00003 0.00000 0.13948 0.13953 7.01961 R13 2.09083 -0.00001 0.00000 0.00008 0.00008 2.09091 R14 2.11081 -0.00001 0.00000 -0.00002 -0.00002 2.11079 R15 2.91071 0.00000 0.00000 0.00003 0.00003 2.91074 R16 2.09661 -0.00016 0.00000 -0.00081 -0.00079 2.09582 R17 2.10074 0.00000 0.00000 -0.00002 -0.00002 2.10072 R18 3.67731 0.00001 0.00000 0.02457 0.02461 3.70192 R19 2.07292 0.00000 0.00000 0.00007 0.00007 2.07300 R20 2.07986 0.00000 0.00000 -0.00042 -0.00040 2.07946 R21 2.75423 0.00004 0.00000 0.00003 -0.00002 2.75422 R22 2.75565 0.00014 0.00000 0.00049 0.00050 2.75615 R23 2.54178 -0.00022 0.00000 -0.00036 -0.00036 2.54142 R24 2.01921 0.00000 0.00000 0.00001 0.00001 2.01922 R25 2.65585 0.00001 0.00000 -0.00017 -0.00016 2.65569 R26 2.01882 -0.00008 0.00000 -0.00011 -0.00013 2.01869 R27 2.65247 0.00040 0.00000 0.00093 0.00091 2.65338 A1 2.10411 0.00003 0.00000 0.00018 0.00017 2.10428 A2 2.04225 0.00000 0.00000 -0.00009 -0.00009 2.04216 A3 2.13682 -0.00003 0.00000 -0.00009 -0.00009 2.13673 A4 2.10420 0.00001 0.00000 0.00043 0.00044 2.10463 A5 2.04240 -0.00001 0.00000 -0.00019 -0.00020 2.04220 A6 2.13659 0.00000 0.00000 -0.00024 -0.00024 2.13635 A7 2.13455 0.00022 0.00000 0.00229 0.00219 2.13675 A8 2.12796 -0.00012 0.00000 -0.00022 -0.00023 2.12772 A9 1.64460 0.00003 0.00000 0.00755 0.00762 1.65222 A10 2.02033 -0.00010 0.00000 -0.00206 -0.00195 2.01838 A11 1.68122 0.00000 0.00000 -0.02175 -0.02179 1.65943 A12 2.13612 -0.00004 0.00000 -0.00014 -0.00015 2.13597 A13 2.12736 0.00007 0.00000 0.00037 0.00037 2.12774 A14 2.01925 -0.00003 0.00000 -0.00022 -0.00022 2.01902 A15 1.60437 -0.00005 0.00000 -0.00978 -0.00979 1.59457 A16 1.92888 -0.00003 0.00000 -0.00048 -0.00049 1.92839 A17 1.88366 0.00000 0.00000 0.00003 0.00004 1.88370 A18 1.97765 0.00003 0.00000 0.00058 0.00058 1.97824 A19 1.84831 0.00001 0.00000 -0.00034 -0.00034 1.84797 A20 1.91270 0.00000 0.00000 -0.00012 -0.00012 1.91258 A21 1.90784 -0.00001 0.00000 0.00027 0.00027 1.90810 A22 1.97648 -0.00001 0.00000 0.00084 0.00084 1.97731 A23 1.92387 0.00000 0.00000 -0.00058 -0.00051 1.92336 A24 1.88564 0.00002 0.00000 -0.00013 -0.00015 1.88549 A25 1.90770 0.00002 0.00000 0.00013 0.00005 1.90776 A26 1.91458 -0.00001 0.00000 -0.00028 -0.00028 1.91430 A27 1.85130 -0.00002 0.00000 -0.00003 -0.00001 1.85129 A28 2.47858 0.00008 0.00000 0.00146 0.00126 2.47984 A29 2.03816 -0.00003 0.00000 -0.00084 -0.00080 2.03736 A30 1.89282 0.00004 0.00000 0.00049 0.00048 1.89330 A31 1.89296 0.00002 0.00000 -0.00051 -0.00050 1.89247 A32 1.88794 0.00008 0.00000 0.00089 0.00088 1.88882 A33 1.88831 0.00001 0.00000 0.00035 0.00031 1.88862 A34 1.85552 -0.00013 0.00000 -0.00036 -0.00035 1.85517 A35 2.38626 0.00000 0.00000 0.00001 0.00002 2.38628 A36 1.92970 -0.00005 0.00000 -0.00016 -0.00018 1.92952 A37 1.96718 0.00005 0.00000 0.00016 0.00016 1.96734 A38 1.50124 0.00001 0.00000 -0.00057 -0.00058 1.50065 A39 1.67336 0.00003 0.00000 0.00370 0.00369 1.67705 A40 1.52106 -0.00002 0.00000 -0.00312 -0.00313 1.51792 A41 1.80113 0.00006 0.00000 -0.00559 -0.00554 1.79559 A42 1.36250 -0.00008 0.00000 0.00116 0.00106 1.36356 A43 2.38441 -0.00001 0.00000 0.00053 0.00056 2.38496 A44 1.93096 0.00005 0.00000 0.00013 0.00014 1.93110 A45 1.96781 -0.00004 0.00000 -0.00065 -0.00069 1.96712 A46 2.37859 -0.00004 0.00000 0.00079 0.00067 2.37926 A47 1.85459 -0.00003 0.00000 -0.00002 -0.00002 1.85457 A48 1.85350 0.00016 0.00000 0.00049 0.00048 1.85399 D1 -0.18806 0.00001 0.00000 0.00130 0.00130 -0.18676 D2 2.95409 -0.00001 0.00000 0.00112 0.00111 2.95521 D3 2.94799 0.00002 0.00000 0.00134 0.00134 2.94934 D4 -0.19304 0.00000 0.00000 0.00115 0.00115 -0.19188 D5 -3.13676 0.00001 0.00000 -0.00015 -0.00015 -3.13691 D6 -0.02910 0.00002 0.00000 -0.00003 -0.00002 -0.02912 D7 0.01068 0.00000 0.00000 -0.00019 -0.00019 0.01049 D8 3.11834 0.00001 0.00000 -0.00007 -0.00007 3.11827 D9 -3.13978 -0.00003 0.00000 0.00025 0.00025 -3.13953 D10 -0.02785 -0.00002 0.00000 0.00052 0.00051 -0.02734 D11 1.72012 -0.00002 0.00000 -0.02059 -0.02060 1.69952 D12 0.00122 -0.00001 0.00000 0.00045 0.00045 0.00167 D13 3.11314 0.00000 0.00000 0.00071 0.00072 3.11386 D14 -1.42207 0.00000 0.00000 -0.02039 -0.02040 -1.44247 D15 -1.31418 0.00001 0.00000 -0.02357 -0.02351 -1.33769 D16 1.85538 0.00000 0.00000 -0.02384 -0.02378 1.83159 D17 0.41489 0.00000 0.00000 -0.00322 -0.00321 0.41167 D18 2.55814 0.00002 0.00000 -0.00288 -0.00293 2.55521 D19 -1.70941 0.00000 0.00000 -0.00331 -0.00330 -1.71271 D20 -2.75455 0.00001 0.00000 -0.00290 -0.00290 -2.75745 D21 -0.61130 0.00003 0.00000 -0.00257 -0.00262 -0.61391 D22 1.40433 0.00002 0.00000 -0.00299 -0.00298 1.40135 D23 -1.31304 -0.00002 0.00000 0.00190 0.00181 -1.31123 D24 0.83022 0.00000 0.00000 0.00223 0.00209 0.83231 D25 2.84585 -0.00001 0.00000 0.00180 0.00173 2.84757 D26 -1.20484 0.00014 0.00000 0.00692 0.00693 -1.19791 D27 1.17730 0.00013 0.00000 0.00744 0.00748 1.18477 D28 -3.14090 0.00009 0.00000 0.00646 0.00645 -3.13445 D29 0.93837 0.00003 0.00000 0.00459 0.00457 0.94294 D30 -2.96267 0.00001 0.00000 0.00510 0.00511 -2.95756 D31 -0.99768 -0.00003 0.00000 0.00412 0.00408 -0.99360 D32 2.57083 0.00000 0.00000 -0.00282 -0.00283 2.56800 D33 -1.69873 -0.00001 0.00000 -0.00347 -0.00347 -1.70221 D34 0.41640 0.00000 0.00000 -0.00273 -0.00273 0.41367 D35 -0.60256 0.00000 0.00000 -0.00271 -0.00271 -0.60528 D36 1.41106 -0.00001 0.00000 -0.00335 -0.00336 1.40771 D37 -2.75699 0.00000 0.00000 -0.00261 -0.00261 -2.75960 D38 2.19182 -0.00008 0.00000 0.00750 0.00743 2.19924 D39 -0.57906 0.00001 0.00000 0.00408 0.00409 -0.57498 D40 -2.73124 -0.00001 0.00000 0.00415 0.00412 -2.72712 D41 1.52893 0.00001 0.00000 0.00427 0.00426 1.53319 D42 -2.74235 0.00002 0.00000 0.00438 0.00439 -2.73795 D43 1.38866 0.00001 0.00000 0.00445 0.00443 1.39309 D44 -0.63435 0.00003 0.00000 0.00457 0.00457 -0.62978 D45 1.52240 0.00002 0.00000 0.00470 0.00472 1.52712 D46 -0.62978 0.00001 0.00000 0.00477 0.00475 -0.62502 D47 -2.65278 0.00003 0.00000 0.00489 0.00489 -2.64790 D48 -1.38517 0.00001 0.00000 -0.04711 -0.04713 -1.43229 D49 0.79789 0.00001 0.00000 -0.04635 -0.04638 0.75151 D50 2.86088 0.00000 0.00000 -0.04663 -0.04669 2.81420 D51 0.51079 0.00007 0.00000 0.04515 0.04516 0.55595 D52 -3.08442 0.00006 0.00000 -0.00929 -0.00926 -3.09368 D53 1.05902 -0.00003 0.00000 -0.01006 -0.01004 1.04898 D54 -0.94418 0.00007 0.00000 -0.01028 -0.01024 -0.95442 D55 2.06105 0.00000 0.00000 -0.00248 -0.00245 2.05860 D56 -1.99606 0.00004 0.00000 -0.00259 -0.00253 -1.99859 D57 0.02860 0.00003 0.00000 -0.00193 -0.00192 0.02668 D58 -2.06075 -0.00002 0.00000 0.00224 0.00222 -2.05853 D59 1.99601 0.00000 0.00000 0.00339 0.00334 1.99935 D60 -0.02840 -0.00003 0.00000 0.00237 0.00235 -0.02605 D61 1.63816 0.00002 0.00000 0.00511 0.00510 1.64326 D62 1.69768 0.00006 0.00000 0.00219 0.00225 1.69994 D63 -0.00841 -0.00004 0.00000 0.00033 0.00033 -0.00808 D64 3.12938 0.00000 0.00000 0.00153 0.00150 3.13088 D65 -1.49089 0.00002 0.00000 0.00437 0.00438 -1.48650 D66 -1.43136 0.00005 0.00000 0.00145 0.00154 -1.42983 D67 -3.13746 -0.00004 0.00000 -0.00041 -0.00038 -3.13784 D68 0.00033 0.00000 0.00000 0.00080 0.00078 0.00111 D69 0.01799 0.00002 0.00000 -0.00200 -0.00198 0.01601 D70 -3.11428 0.00002 0.00000 -0.00254 -0.00251 -3.11679 D71 1.45903 -0.00002 0.00000 -0.00107 -0.00109 1.45795 D72 1.72285 0.00001 0.00000 -0.00490 -0.00488 1.71797 D73 -0.01852 -0.00002 0.00000 0.00075 0.00075 -0.01777 D74 3.12024 0.00001 0.00000 0.00165 0.00162 3.12186 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.087364 0.001800 NO RMS Displacement 0.019322 0.001200 NO Predicted change in Energy=-6.300009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257994 0.062075 0.118428 2 6 0 -0.986323 -0.983431 0.840760 3 6 0 -1.840691 -0.664607 1.825724 4 6 0 -0.584296 1.354852 0.276114 5 1 0 0.548566 -0.259867 -0.535049 6 1 0 -0.800159 -2.011464 0.541305 7 1 0 -2.395106 -1.415923 2.382388 8 1 0 -0.066706 2.154013 -0.248182 9 6 0 -1.719370 1.784553 1.158872 10 1 0 -1.498538 2.763592 1.624672 11 1 0 -2.614923 1.948949 0.511872 12 6 0 -2.063358 0.757601 2.254117 13 1 0 -3.115635 0.900997 2.573756 14 1 0 -1.439637 0.947412 3.154515 15 6 0 -5.469945 0.972698 0.955553 16 6 0 -4.310441 0.264395 -0.888747 17 6 0 -4.796924 -0.832472 -0.281407 18 1 0 -6.486617 1.375031 0.866788 19 1 0 -3.709320 0.476826 -1.746229 20 1 0 -4.762731 -1.888224 -0.440670 21 1 0 -4.913589 1.230555 1.869261 22 8 0 -5.537858 -0.479916 0.857995 23 8 0 -4.693443 1.424128 -0.193555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.438823 1.342292 0.000000 4 C 1.342613 2.438856 2.838668 0.000000 5 H 1.086839 2.184555 3.383136 2.132764 0.000000 6 H 2.184567 1.086822 2.132244 3.383638 2.458798 7 H 3.446337 2.132682 1.087072 3.923342 4.302686 8 H 2.132416 3.446018 3.923357 1.086942 2.507523 9 C 2.486981 2.881022 2.541219 1.500765 3.491784 10 H 3.332553 3.862261 3.451092 2.153832 4.242209 11 H 3.044701 3.370364 3.025940 2.128844 3.997821 12 C 2.881711 2.487724 1.501924 2.541029 3.954344 13 H 3.859862 3.329911 2.153171 3.448597 4.943545 14 H 3.376081 3.047476 2.127237 3.030315 4.361577 15 C 5.356720 4.893105 4.075469 4.947448 6.321676 16 C 4.180630 3.949433 3.785639 4.053412 4.899990 17 C 4.643487 3.975264 3.634212 4.779273 5.382052 18 H 6.409340 5.984668 5.163749 5.931837 7.357434 19 H 3.944695 4.029835 4.189688 3.824470 4.487680 20 H 4.940538 4.089251 3.895138 5.337663 5.556108 21 H 5.109338 4.624172 3.610573 4.614796 6.151196 22 O 5.358888 4.579333 3.826180 5.314389 6.247684 23 O 4.650347 4.539700 4.071669 4.136480 5.516440 6 7 8 9 10 6 H 0.000000 7 H 2.507611 0.000000 8 H 4.302608 5.008571 0.000000 9 C 3.954249 3.492371 2.201726 0.000000 10 H 4.945965 4.341233 2.435018 1.106459 0.000000 11 H 4.356501 3.856100 2.667047 1.116982 1.774339 12 C 3.492437 2.202434 3.492575 1.540299 2.176975 13 H 4.239659 2.433906 4.339280 2.175345 2.642919 14 H 3.999093 2.663542 3.862535 2.182120 2.375374 15 C 5.557313 4.146806 5.660342 3.842819 4.407617 16 C 4.421161 4.146360 4.689378 3.635557 4.524385 17 C 4.247471 3.633861 5.594208 4.288889 5.238718 18 H 6.626469 5.179471 6.562410 4.793711 5.232917 19 H 4.459553 4.728121 4.280857 3.756283 4.634633 20 H 4.084292 3.714616 6.199144 5.030892 6.046485 21 H 5.403190 3.689160 5.369229 3.318826 3.751346 22 O 4.989161 3.616182 6.172091 4.449629 5.236816 23 O 5.244136 4.470315 4.684272 3.286955 3.912483 11 12 13 14 15 11 H 0.000000 12 C 2.181502 0.000000 13 H 2.366492 1.109062 0.000000 14 H 3.060709 1.111653 1.774374 0.000000 15 C 3.049766 3.652037 2.857709 4.591237 0.000000 16 C 2.770241 3.894898 3.717762 5.005597 2.290761 17 C 3.623082 4.053344 3.739466 5.122981 2.289469 18 H 3.930059 4.676658 3.808146 5.557748 1.096984 19 H 2.909273 4.334835 4.381170 5.421273 3.262716 20 H 4.499368 4.642078 4.424867 5.657663 3.261053 21 H 2.764501 2.914725 1.958970 3.714888 1.100402 22 O 3.816115 3.943698 3.273824 4.909856 1.457469 23 O 2.256836 3.654135 3.228182 4.692983 1.458491 16 17 18 19 20 16 C 0.000000 17 C 1.344859 0.000000 18 H 3.008514 3.007737 0.000000 19 H 1.068526 2.245629 3.917653 0.000000 20 H 2.244797 1.068244 3.915362 2.899590 0.000000 21 H 2.983934 2.982460 1.870894 3.884603 3.883983 22 O 2.260898 1.404107 2.083518 3.322783 2.066563 23 O 1.405333 2.260679 2.083798 2.068012 3.322280 21 22 23 21 H 0.000000 22 O 2.082806 0.000000 23 O 2.083542 2.333276 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.624229 0.474699 -0.857713 2 6 0 -1.968732 1.413988 0.055178 3 6 0 -1.266928 0.966007 1.108046 4 6 0 -2.363086 -0.840403 -0.787569 5 1 0 -3.323759 0.892380 -1.577031 6 1 0 -2.080086 2.472942 -0.162539 7 1 0 -0.770277 1.636069 1.805241 8 1 0 -2.829181 -1.562739 -1.452723 9 6 0 -1.372879 -1.401484 0.190682 10 1 0 -1.685653 -2.409324 0.523371 11 1 0 -0.403117 -1.543721 -0.345025 12 6 0 -1.149337 -0.498760 1.418541 13 1 0 -0.155430 -0.718284 1.858969 14 1 0 -1.895548 -0.744785 2.204934 15 6 0 2.393985 -0.741499 0.568062 16 6 0 1.519313 0.188478 -1.333957 17 6 0 1.952613 1.200444 -0.561413 18 1 0 3.400173 -1.178430 0.575253 19 1 0 1.034269 0.084822 -2.280390 20 1 0 1.973505 2.266985 -0.617975 21 1 0 1.710535 -1.059449 1.369740 22 8 0 2.519999 0.709381 0.625367 23 8 0 1.767532 -1.047542 -0.712988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8341896 0.7009882 0.6733813 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.0888950784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012273 0.002387 -0.002569 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586120913742E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9984 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 -0.000002226 0.000056419 0.000008673 2 6 0.000072869 0.000048771 -0.000058093 3 6 -0.000075353 -0.000090070 0.000011343 4 6 -0.000008381 -0.000054553 0.000000008 5 1 -0.000006074 0.000004444 -0.000003668 6 1 0.000011667 0.000003517 0.000007412 7 1 -0.000024935 -0.000016102 0.000034742 8 1 -0.000011435 -0.000003732 -0.000010963 9 6 0.000007027 -0.000009057 -0.000005379 10 1 0.000031910 -0.000012098 0.000004098 11 1 -0.000001341 0.000029184 0.000012375 12 6 -0.000014764 0.000092557 0.000004072 13 1 0.000030571 -0.000041050 -0.000030413 14 1 -0.000023896 0.000014799 0.000017007 15 6 -0.000025024 -0.000014828 0.000061403 16 6 0.000031070 -0.000078704 -0.000016716 17 6 0.000083593 -0.000030365 -0.000046552 18 1 0.000003649 0.000001709 0.000007162 19 1 0.000001231 -0.000006518 -0.000000510 20 1 -0.000053643 0.000029927 -0.000020726 21 1 0.000002905 0.000003080 0.000011741 22 8 -0.000015193 0.000079940 0.000027457 23 8 -0.000014227 -0.000007270 -0.000014471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092557 RMS 0.000034919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078352 RMS 0.000019201 Search for a saddle point. Step number 56 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 39 40 46 47 48 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00116 0.00010 0.00046 0.00168 0.00298 Eigenvalues --- 0.00608 0.00757 0.00886 0.00982 0.01387 Eigenvalues --- 0.01509 0.01619 0.01812 0.01912 0.02156 Eigenvalues --- 0.02438 0.02583 0.02697 0.03240 0.03341 Eigenvalues --- 0.03407 0.03789 0.03971 0.04742 0.05512 Eigenvalues --- 0.05635 0.05801 0.06321 0.07160 0.07704 Eigenvalues --- 0.08171 0.08719 0.09826 0.10436 0.10703 Eigenvalues --- 0.10979 0.13109 0.14318 0.14962 0.20796 Eigenvalues --- 0.22538 0.23256 0.23603 0.23969 0.24377 Eigenvalues --- 0.24743 0.25010 0.25275 0.25727 0.26467 Eigenvalues --- 0.27340 0.27383 0.28054 0.31458 0.31698 Eigenvalues --- 0.32943 0.34896 0.38400 0.39763 0.42017 Eigenvalues --- 0.64305 0.65045 0.71296 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D66 1 0.81774 -0.21894 -0.18134 0.17962 -0.17205 A40 D61 R12 D65 D49 1 0.16760 -0.15868 -0.15183 -0.14939 -0.08567 RFO step: Lambda0=6.573797412D-08 Lambda=-1.71110533D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491981 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00001 0.00000 -0.00008 -0.00008 2.76778 R2 2.53717 -0.00005 0.00000 -0.00004 -0.00004 2.53713 R3 2.05383 0.00000 0.00000 0.00002 0.00002 2.05384 R4 2.53656 0.00008 0.00000 -0.00001 -0.00001 2.53655 R5 2.05380 0.00000 0.00000 0.00003 0.00003 2.05383 R6 2.05427 0.00004 0.00000 -0.00005 -0.00005 2.05422 R7 2.83823 0.00006 0.00000 -0.00004 -0.00004 2.83818 R8 6.86766 -0.00001 0.00000 0.02488 0.02488 6.89255 R9 2.05402 0.00000 0.00000 0.00005 0.00005 2.05408 R10 2.83604 -0.00002 0.00000 -0.00010 -0.00010 2.83594 R11 6.86700 -0.00002 0.00000 0.03132 0.03131 6.89831 R12 7.01961 0.00002 0.00000 0.03370 0.03371 7.05331 R13 2.09091 0.00000 0.00000 0.00006 0.00006 2.09097 R14 2.11079 0.00000 0.00000 0.00005 0.00005 2.11084 R15 2.91074 0.00000 0.00000 0.00002 0.00002 2.91077 R16 2.09582 -0.00005 0.00000 0.00003 0.00004 2.09586 R17 2.10072 0.00000 0.00000 -0.00001 -0.00001 2.10071 R18 3.70192 -0.00001 0.00000 0.00490 0.00491 3.70682 R19 2.07300 0.00000 0.00000 0.00001 0.00001 2.07301 R20 2.07946 0.00000 0.00000 -0.00004 -0.00004 2.07942 R21 2.75422 -0.00003 0.00000 -0.00010 -0.00010 2.75412 R22 2.75615 0.00003 0.00000 0.00002 0.00002 2.75617 R23 2.54142 -0.00006 0.00000 0.00001 0.00001 2.54143 R24 2.01922 0.00000 0.00000 0.00001 0.00001 2.01923 R25 2.65569 0.00004 0.00000 0.00007 0.00007 2.65576 R26 2.01869 -0.00003 0.00000 -0.00005 -0.00005 2.01864 R27 2.65338 0.00007 0.00000 0.00003 0.00003 2.65341 A1 2.10428 0.00001 0.00000 0.00010 0.00010 2.10438 A2 2.04216 0.00000 0.00000 -0.00003 -0.00003 2.04213 A3 2.13673 -0.00001 0.00000 -0.00007 -0.00007 2.13666 A4 2.10463 0.00000 0.00000 0.00014 0.00014 2.10478 A5 2.04220 0.00000 0.00000 -0.00004 -0.00005 2.04215 A6 2.13635 0.00000 0.00000 -0.00010 -0.00010 2.13625 A7 2.13675 0.00004 0.00000 -0.00022 -0.00023 2.13652 A8 2.12772 -0.00004 0.00000 0.00031 0.00031 2.12803 A9 1.65222 0.00001 0.00000 0.00121 0.00122 1.65344 A10 2.01838 0.00001 0.00000 -0.00010 -0.00009 2.01828 A11 1.65943 0.00001 0.00000 -0.00486 -0.00486 1.65457 A12 2.13597 -0.00001 0.00000 -0.00012 -0.00012 2.13585 A13 2.12774 0.00002 0.00000 0.00033 0.00033 2.12806 A14 2.01902 -0.00001 0.00000 -0.00021 -0.00021 2.01882 A15 1.59457 0.00000 0.00000 -0.00192 -0.00193 1.59264 A16 1.92839 -0.00001 0.00000 -0.00031 -0.00031 1.92808 A17 1.88370 0.00000 0.00000 -0.00019 -0.00019 1.88351 A18 1.97824 0.00001 0.00000 0.00060 0.00060 1.97884 A19 1.84797 0.00000 0.00000 -0.00005 -0.00005 1.84792 A20 1.91258 0.00000 0.00000 -0.00016 -0.00016 1.91242 A21 1.90810 0.00000 0.00000 0.00007 0.00007 1.90817 A22 1.97731 0.00001 0.00000 0.00065 0.00065 1.97796 A23 1.92336 -0.00002 0.00000 -0.00050 -0.00049 1.92286 A24 1.88549 0.00000 0.00000 -0.00001 -0.00002 1.88548 A25 1.90776 0.00002 0.00000 -0.00010 -0.00011 1.90765 A26 1.91430 -0.00001 0.00000 -0.00003 -0.00003 1.91427 A27 1.85129 -0.00001 0.00000 -0.00005 -0.00004 1.85125 A28 2.47984 0.00001 0.00000 0.00071 0.00069 2.48053 A29 2.03736 -0.00001 0.00000 -0.00005 -0.00004 2.03732 A30 1.89330 0.00000 0.00000 -0.00002 -0.00002 1.89328 A31 1.89247 0.00001 0.00000 0.00001 0.00002 1.89248 A32 1.88882 0.00002 0.00000 0.00011 0.00011 1.88893 A33 1.88862 0.00000 0.00000 -0.00001 -0.00001 1.88860 A34 1.85517 -0.00004 0.00000 -0.00005 -0.00005 1.85512 A35 2.38628 0.00000 0.00000 0.00004 0.00004 2.38631 A36 1.92952 -0.00001 0.00000 0.00000 0.00000 1.92952 A37 1.96734 0.00001 0.00000 -0.00004 -0.00004 1.96731 A38 1.50065 -0.00001 0.00000 -0.00379 -0.00378 1.49687 A39 1.67705 0.00003 0.00000 0.00249 0.00248 1.67954 A40 1.51792 -0.00002 0.00000 0.00190 0.00189 1.51981 A41 1.79559 0.00000 0.00000 -0.00470 -0.00470 1.79090 A42 1.36356 -0.00001 0.00000 0.00383 0.00382 1.36737 A43 2.38496 -0.00001 0.00000 0.00014 0.00015 2.38511 A44 1.93110 0.00000 0.00000 -0.00008 -0.00008 1.93103 A45 1.96712 0.00001 0.00000 -0.00006 -0.00007 1.96705 A46 2.37926 -0.00001 0.00000 -0.00110 -0.00111 2.37815 A47 1.85457 0.00002 0.00000 0.00011 0.00011 1.85468 A48 1.85399 0.00003 0.00000 0.00002 0.00001 1.85400 D1 -0.18676 0.00001 0.00000 0.00139 0.00139 -0.18537 D2 2.95521 0.00001 0.00000 0.00166 0.00166 2.95686 D3 2.94934 0.00001 0.00000 0.00131 0.00131 2.95064 D4 -0.19188 0.00001 0.00000 0.00157 0.00157 -0.19031 D5 -3.13691 0.00000 0.00000 -0.00011 -0.00011 -3.13702 D6 -0.02912 0.00001 0.00000 -0.00018 -0.00018 -0.02931 D7 0.01049 0.00000 0.00000 -0.00002 -0.00002 0.01046 D8 3.11827 0.00000 0.00000 -0.00009 -0.00009 3.11818 D9 -3.13953 0.00000 0.00000 0.00070 0.00070 -3.13883 D10 -0.02734 -0.00001 0.00000 0.00049 0.00049 -0.02686 D11 1.69952 0.00000 0.00000 -0.00447 -0.00447 1.69505 D12 0.00167 0.00000 0.00000 0.00042 0.00042 0.00209 D13 3.11386 -0.00001 0.00000 0.00021 0.00021 3.11407 D14 -1.44247 0.00000 0.00000 -0.00475 -0.00475 -1.44721 D15 -1.33769 0.00000 0.00000 -0.00597 -0.00597 -1.34366 D16 1.83159 0.00001 0.00000 -0.00578 -0.00578 1.82581 D17 0.41167 0.00000 0.00000 -0.00321 -0.00321 0.40846 D18 2.55521 0.00001 0.00000 -0.00325 -0.00326 2.55195 D19 -1.71271 0.00000 0.00000 -0.00358 -0.00358 -1.71629 D20 -2.75745 -0.00001 0.00000 -0.00342 -0.00342 -2.76087 D21 -0.61391 0.00001 0.00000 -0.00346 -0.00346 -0.61738 D22 1.40135 -0.00001 0.00000 -0.00379 -0.00378 1.39757 D23 -1.31123 -0.00001 0.00000 -0.00159 -0.00159 -1.31283 D24 0.83231 0.00000 0.00000 -0.00163 -0.00164 0.83067 D25 2.84757 -0.00001 0.00000 -0.00196 -0.00196 2.84561 D26 -1.19791 0.00005 0.00000 0.00505 0.00505 -1.19287 D27 1.18477 0.00004 0.00000 0.00491 0.00491 1.18968 D28 -3.13445 0.00005 0.00000 0.00499 0.00499 -3.12946 D29 0.94294 0.00001 0.00000 0.00481 0.00481 0.94775 D30 -2.95756 0.00000 0.00000 0.00467 0.00467 -2.95289 D31 -0.99360 0.00001 0.00000 0.00475 0.00475 -0.98885 D32 2.56800 -0.00001 0.00000 -0.00259 -0.00259 2.56541 D33 -1.70221 -0.00001 0.00000 -0.00292 -0.00292 -1.70513 D34 0.41367 -0.00001 0.00000 -0.00258 -0.00258 0.41109 D35 -0.60528 -0.00001 0.00000 -0.00265 -0.00265 -0.60793 D36 1.40771 -0.00001 0.00000 -0.00298 -0.00298 1.40472 D37 -2.75960 -0.00001 0.00000 -0.00264 -0.00264 -2.76225 D38 2.19924 0.00001 0.00000 0.00578 0.00577 2.20502 D39 -0.57498 0.00001 0.00000 0.00407 0.00408 -0.57090 D40 -2.72712 0.00001 0.00000 0.00434 0.00434 -2.72278 D41 1.53319 0.00001 0.00000 0.00447 0.00447 1.53766 D42 -2.73795 0.00001 0.00000 0.00416 0.00417 -2.73379 D43 1.39309 0.00002 0.00000 0.00443 0.00443 1.39752 D44 -0.62978 0.00002 0.00000 0.00456 0.00456 -0.62523 D45 1.52712 0.00001 0.00000 0.00428 0.00428 1.53140 D46 -0.62502 0.00002 0.00000 0.00454 0.00454 -0.62048 D47 -2.64790 0.00002 0.00000 0.00467 0.00467 -2.64322 D48 -1.43229 0.00000 0.00000 -0.01364 -0.01364 -1.44593 D49 0.75151 0.00001 0.00000 -0.01323 -0.01323 0.73828 D50 2.81420 0.00001 0.00000 -0.01334 -0.01335 2.80085 D51 0.55595 0.00002 0.00000 0.01396 0.01397 0.56992 D52 -3.09368 0.00001 0.00000 0.00016 0.00016 -3.09352 D53 1.04898 0.00000 0.00000 0.00013 0.00013 1.04911 D54 -0.95442 0.00003 0.00000 0.00013 0.00014 -0.95428 D55 2.05860 0.00000 0.00000 -0.00004 -0.00003 2.05857 D56 -1.99859 0.00001 0.00000 -0.00003 -0.00003 -1.99861 D57 0.02668 0.00000 0.00000 -0.00002 -0.00002 0.02666 D58 -2.05853 0.00000 0.00000 -0.00012 -0.00012 -2.05865 D59 1.99935 0.00000 0.00000 -0.00006 -0.00007 1.99929 D60 -0.02605 -0.00001 0.00000 -0.00016 -0.00016 -0.02621 D61 1.64326 0.00001 0.00000 -0.00076 -0.00076 1.64250 D62 1.69994 0.00001 0.00000 -0.00267 -0.00266 1.69728 D63 -0.00808 -0.00001 0.00000 -0.00038 -0.00038 -0.00846 D64 3.13088 -0.00001 0.00000 -0.00017 -0.00018 3.13070 D65 -1.48650 0.00001 0.00000 -0.00091 -0.00091 -1.48741 D66 -1.42983 0.00000 0.00000 -0.00282 -0.00280 -1.43263 D67 -3.13784 -0.00002 0.00000 -0.00053 -0.00053 -3.13837 D68 0.00111 -0.00001 0.00000 -0.00032 -0.00032 0.00079 D69 0.01601 0.00001 0.00000 0.00030 0.00030 0.01631 D70 -3.11679 0.00001 0.00000 0.00018 0.00019 -3.11660 D71 1.45795 -0.00001 0.00000 -0.00312 -0.00312 1.45483 D72 1.71797 0.00000 0.00000 -0.00352 -0.00353 1.71445 D73 -0.01777 0.00000 0.00000 0.00020 0.00020 -0.01756 D74 3.12186 0.00001 0.00000 0.00036 0.00036 3.12222 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.023475 0.001800 NO RMS Displacement 0.004922 0.001200 NO Predicted change in Energy=-8.235052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256570 0.063935 0.117706 2 6 0 -0.979870 -0.983444 0.842296 3 6 0 -1.834012 -0.666891 1.828179 4 6 0 -0.586360 1.355786 0.275520 5 1 0 0.549413 -0.255857 -0.537549 6 1 0 -0.790053 -2.011126 0.543877 7 1 0 -2.384104 -1.419951 2.386720 8 1 0 -0.072306 2.156159 -0.250463 9 6 0 -1.720557 1.782983 1.160530 10 1 0 -1.499883 2.761733 1.627087 11 1 0 -2.617112 1.947409 0.514885 12 6 0 -2.062303 0.754779 2.255320 13 1 0 -3.115684 0.894171 2.573161 14 1 0 -1.440881 0.947222 3.156741 15 6 0 -5.470486 0.976896 0.952833 16 6 0 -4.311732 0.261989 -0.889454 17 6 0 -4.804272 -0.832214 -0.282175 18 1 0 -6.485186 1.383844 0.862506 19 1 0 -3.708372 0.471111 -1.746183 20 1 0 -4.775154 -1.888187 -0.440795 21 1 0 -4.914145 1.232853 1.867061 22 8 0 -5.544979 -0.475394 0.856066 23 8 0 -4.690431 1.423970 -0.195587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464648 0.000000 3 C 2.438882 1.342285 0.000000 4 C 1.342589 2.438869 2.838769 0.000000 5 H 1.086847 2.184505 3.383243 2.132711 0.000000 6 H 2.184514 1.086838 2.132194 3.383727 2.458581 7 H 3.446265 2.132524 1.087046 3.923489 4.302556 8 H 2.132347 3.445997 3.923515 1.086971 2.507344 9 C 2.487140 2.881494 2.541754 1.500714 3.491863 10 H 3.331992 3.861691 3.450731 2.153589 4.241593 11 H 3.045880 3.373078 3.028622 2.128677 3.998610 12 C 2.882243 2.487914 1.501903 2.541500 3.955068 13 H 3.859155 3.329118 2.152811 3.448147 4.942875 14 H 3.379130 3.049042 2.127203 3.032913 4.365369 15 C 5.358717 4.901100 4.085610 4.945401 6.322982 16 C 4.183053 3.956180 3.793079 4.053635 4.901299 17 C 4.652373 3.989154 3.647378 4.784260 5.390672 18 H 6.410346 5.992742 5.174114 5.928025 7.357605 19 H 3.943959 4.032453 4.193369 3.823204 4.485311 20 H 4.953817 4.107196 3.910258 5.346257 5.569998 21 H 5.110735 4.630403 3.619082 4.612790 6.152143 22 O 5.366872 4.593313 3.840957 5.317721 6.255555 23 O 4.648329 4.543248 4.077555 4.131584 5.513140 6 7 8 9 10 6 H 0.000000 7 H 2.507301 0.000000 8 H 4.302604 5.008763 0.000000 9 C 3.954917 3.493226 2.201566 0.000000 10 H 4.945441 4.341125 2.435137 1.106491 0.000000 11 H 4.359930 3.859685 2.665590 1.117007 1.774350 12 C 3.492548 2.202333 3.493265 1.540311 2.176891 13 H 4.238786 2.434159 4.339080 2.175291 2.644552 14 H 4.000308 2.661976 3.865690 2.182102 2.373977 15 C 5.567942 4.162530 5.654991 3.841209 4.405218 16 C 4.429866 4.156680 4.687102 3.637314 4.526389 17 C 4.264522 3.650431 5.596685 4.293012 5.242206 18 H 6.637913 5.196476 6.554402 4.790597 5.228422 19 H 4.463459 4.733993 4.277562 3.757845 4.637168 20 H 4.106790 3.732452 6.205622 5.037092 6.051883 21 H 5.411317 3.702502 5.364680 3.316750 3.748632 22 O 5.006521 3.636787 6.172489 4.451872 5.237963 23 O 5.249728 4.480551 4.676129 3.284523 3.910415 11 12 13 14 15 11 H 0.000000 12 C 2.181580 0.000000 13 H 2.365245 1.109082 0.000000 14 H 3.059950 1.111648 1.774358 0.000000 15 C 3.045560 3.655341 2.859616 4.593018 0.000000 16 C 2.772102 3.897739 3.717511 5.008296 2.290813 17 C 3.625642 4.059041 3.739609 5.128834 2.289533 18 H 3.924339 4.679481 3.810468 5.558702 1.096988 19 H 2.912513 4.336131 4.380296 5.422810 3.262752 20 H 4.503584 4.649071 4.424849 5.665614 3.261040 21 H 2.759588 2.917584 1.961567 3.715969 1.100383 22 O 3.815597 3.949717 3.274996 4.915340 1.457415 23 O 2.253311 3.655381 3.229006 4.693076 1.458502 16 17 18 19 20 16 C 0.000000 17 C 1.344866 0.000000 18 H 3.008625 3.007770 0.000000 19 H 1.068532 2.245657 3.917785 0.000000 20 H 2.244841 1.068217 3.915225 2.899716 0.000000 21 H 2.983932 2.982581 1.870855 3.884543 3.884123 22 O 2.260856 1.404122 2.083458 3.322754 2.066509 23 O 1.405370 2.260713 2.083822 2.068025 3.322302 21 22 23 21 H 0.000000 22 O 2.082828 0.000000 23 O 2.083528 2.333197 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.625399 0.469382 -0.861809 2 6 0 -1.976675 1.412936 0.051458 3 6 0 -1.275721 0.969861 1.106957 4 6 0 -2.359818 -0.844609 -0.788048 5 1 0 -3.323878 0.883029 -1.584483 6 1 0 -2.092442 2.471065 -0.168035 7 1 0 -0.784694 1.643496 1.804649 8 1 0 -2.821066 -1.569883 -1.453431 9 6 0 -1.371127 -1.400574 0.194570 10 1 0 -1.683338 -2.407764 0.529855 11 1 0 -0.399980 -1.543345 -0.338528 12 6 0 -1.151491 -0.493764 1.420136 13 1 0 -0.156338 -0.707495 1.860649 14 1 0 -1.896142 -0.741573 2.207440 15 6 0 2.394668 -0.742145 0.568917 16 6 0 1.521598 0.189578 -1.333045 17 6 0 1.959347 1.200565 -0.561719 18 1 0 3.399313 -1.182627 0.575635 19 1 0 1.035246 0.086911 -2.278922 20 1 0 1.984392 2.266944 -0.619124 21 1 0 1.710767 -1.057143 1.371350 22 8 0 2.525885 0.708269 0.624973 23 8 0 1.766099 -1.046894 -0.711418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8336617 0.6994859 0.6721382 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.9821466104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000963 0.000340 -0.000251 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586133932406E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9984 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 -0.000002791 0.000046438 0.000007920 2 6 0.000076651 0.000046724 -0.000050804 3 6 -0.000043546 -0.000071027 -0.000016140 4 6 -0.000004488 -0.000048002 0.000000059 5 1 -0.000005200 0.000003680 -0.000003023 6 1 0.000009666 0.000003502 0.000005254 7 1 -0.000050746 -0.000020655 0.000041027 8 1 -0.000008996 -0.000003517 -0.000008553 9 6 0.000007661 -0.000006921 -0.000005448 10 1 0.000024455 -0.000009581 0.000002764 11 1 0.000000627 0.000021623 0.000009808 12 6 -0.000023912 0.000073527 0.000009840 13 1 0.000034312 -0.000025691 -0.000020931 14 1 -0.000018706 0.000012242 0.000012971 15 6 -0.000018359 -0.000003251 0.000047001 16 6 0.000015744 -0.000069280 -0.000012505 17 6 0.000084849 0.000015576 -0.000034139 18 1 0.000004205 0.000006448 0.000005145 19 1 0.000001940 -0.000005424 0.000002053 20 1 -0.000042314 0.000017474 -0.000022604 21 1 -0.000006275 -0.000003006 0.000012279 22 8 -0.000025927 0.000044561 0.000040729 23 8 -0.000008851 -0.000025442 -0.000022702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084849 RMS 0.000030144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075431 RMS 0.000017724 Search for a saddle point. Step number 57 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 40 41 46 47 48 49 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00103 0.00009 0.00068 0.00141 0.00170 Eigenvalues --- 0.00590 0.00749 0.00886 0.00968 0.01358 Eigenvalues --- 0.01501 0.01618 0.01810 0.01909 0.02156 Eigenvalues --- 0.02438 0.02581 0.02696 0.03237 0.03341 Eigenvalues --- 0.03406 0.03786 0.03970 0.04740 0.05511 Eigenvalues --- 0.05632 0.05799 0.06320 0.07159 0.07704 Eigenvalues --- 0.08171 0.08717 0.09798 0.10436 0.10703 Eigenvalues --- 0.10979 0.13099 0.14318 0.14961 0.20786 Eigenvalues --- 0.22534 0.23254 0.23596 0.23965 0.24359 Eigenvalues --- 0.24742 0.25002 0.25271 0.25724 0.26466 Eigenvalues --- 0.27337 0.27383 0.28054 0.31455 0.31684 Eigenvalues --- 0.32931 0.34891 0.38389 0.39743 0.42016 Eigenvalues --- 0.64285 0.65023 0.71296 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 D66 1 0.82718 -0.20710 0.18099 -0.17667 -0.16862 A40 D61 D65 R12 D26 1 0.16634 -0.15094 -0.14289 -0.13195 0.08392 RFO step: Lambda0=5.378846565D-12 Lambda=-2.35554395D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00642859 RMS(Int)= 0.00002218 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76778 0.00000 0.00000 -0.00013 -0.00012 2.76766 R2 2.53713 -0.00005 0.00000 -0.00008 -0.00008 2.53705 R3 2.05384 0.00000 0.00000 0.00002 0.00002 2.05386 R4 2.53655 0.00008 0.00000 -0.00006 -0.00006 2.53649 R5 2.05383 0.00000 0.00000 0.00004 0.00004 2.05387 R6 2.05422 0.00006 0.00000 0.00027 0.00027 2.05449 R7 2.83818 0.00005 0.00000 0.00000 0.00000 2.83819 R8 6.89255 0.00000 0.00000 0.01809 0.01809 6.91063 R9 2.05408 0.00000 0.00000 0.00008 0.00008 2.05416 R10 2.83594 -0.00001 0.00000 -0.00013 -0.00013 2.83581 R11 6.89831 -0.00002 0.00000 0.02056 0.02054 6.91885 R12 7.05331 0.00001 0.00000 0.02737 0.02738 7.08069 R13 2.09097 0.00000 0.00000 0.00008 0.00008 2.09104 R14 2.11084 0.00000 0.00000 0.00009 0.00009 2.11092 R15 2.91077 0.00000 0.00000 0.00003 0.00003 2.91079 R16 2.09586 -0.00004 0.00000 0.00003 0.00004 2.09590 R17 2.10071 0.00000 0.00000 -0.00002 -0.00002 2.10069 R18 3.70682 0.00000 0.00000 -0.00750 -0.00749 3.69933 R19 2.07301 0.00000 0.00000 -0.00005 -0.00005 2.07296 R20 2.07942 0.00000 0.00000 0.00020 0.00020 2.07963 R21 2.75412 -0.00001 0.00000 -0.00008 -0.00008 2.75403 R22 2.75617 0.00003 0.00000 0.00008 0.00008 2.75625 R23 2.54143 -0.00007 0.00000 -0.00005 -0.00005 2.54138 R24 2.01923 0.00000 0.00000 0.00004 0.00004 2.01927 R25 2.65576 0.00001 0.00000 -0.00002 -0.00002 2.65575 R26 2.01864 -0.00002 0.00000 -0.00013 -0.00013 2.01851 R27 2.65341 0.00007 0.00000 0.00033 0.00033 2.65373 A1 2.10438 0.00001 0.00000 0.00013 0.00013 2.10451 A2 2.04213 0.00000 0.00000 -0.00004 -0.00004 2.04209 A3 2.13666 -0.00001 0.00000 -0.00009 -0.00009 2.13657 A4 2.10478 0.00000 0.00000 0.00024 0.00024 2.10502 A5 2.04215 0.00000 0.00000 -0.00008 -0.00008 2.04207 A6 2.13625 0.00000 0.00000 -0.00016 -0.00016 2.13609 A7 2.13652 0.00004 0.00000 0.00037 0.00036 2.13688 A8 2.12803 -0.00004 0.00000 0.00048 0.00047 2.12851 A9 1.65344 0.00001 0.00000 0.00148 0.00149 1.65492 A10 2.01828 -0.00001 0.00000 -0.00084 -0.00083 2.01745 A11 1.65457 0.00001 0.00000 -0.00316 -0.00317 1.65140 A12 2.13585 -0.00001 0.00000 -0.00019 -0.00019 2.13566 A13 2.12806 0.00002 0.00000 0.00051 0.00050 2.12857 A14 2.01882 -0.00001 0.00000 -0.00032 -0.00032 2.01850 A15 1.59264 0.00000 0.00000 0.00064 0.00063 1.59327 A16 1.92808 -0.00001 0.00000 -0.00050 -0.00050 1.92759 A17 1.88351 0.00000 0.00000 -0.00036 -0.00035 1.88316 A18 1.97884 0.00001 0.00000 0.00093 0.00092 1.97976 A19 1.84792 0.00000 0.00000 0.00006 0.00006 1.84798 A20 1.91242 0.00000 0.00000 -0.00021 -0.00021 1.91221 A21 1.90817 0.00000 0.00000 0.00003 0.00003 1.90820 A22 1.97796 0.00000 0.00000 0.00095 0.00095 1.97891 A23 1.92286 -0.00001 0.00000 -0.00075 -0.00075 1.92212 A24 1.88548 0.00001 0.00000 0.00002 0.00002 1.88550 A25 1.90765 0.00002 0.00000 -0.00003 -0.00004 1.90761 A26 1.91427 -0.00001 0.00000 -0.00006 -0.00006 1.91421 A27 1.85125 -0.00001 0.00000 -0.00021 -0.00020 1.85105 A28 2.48053 0.00001 0.00000 0.00150 0.00148 2.48201 A29 2.03732 -0.00001 0.00000 -0.00001 0.00000 2.03732 A30 1.89328 0.00000 0.00000 0.00010 0.00010 1.89337 A31 1.89248 0.00001 0.00000 -0.00005 -0.00004 1.89244 A32 1.88893 0.00002 0.00000 0.00032 0.00032 1.88925 A33 1.88860 0.00000 0.00000 -0.00024 -0.00025 1.88836 A34 1.85512 -0.00003 0.00000 -0.00014 -0.00014 1.85498 A35 2.38631 0.00000 0.00000 0.00002 0.00002 2.38633 A36 1.92952 -0.00001 0.00000 0.00004 0.00004 1.92956 A37 1.96731 0.00001 0.00000 -0.00006 -0.00005 1.96725 A38 1.49687 -0.00001 0.00000 -0.00778 -0.00777 1.48910 A39 1.67954 0.00002 0.00000 0.00549 0.00549 1.68502 A40 1.51981 -0.00001 0.00000 0.00361 0.00360 1.52341 A41 1.79090 0.00000 0.00000 -0.00811 -0.00812 1.78278 A42 1.36737 -0.00001 0.00000 0.00594 0.00593 1.37331 A43 2.38511 -0.00001 0.00000 0.00044 0.00045 2.38556 A44 1.93103 0.00001 0.00000 -0.00016 -0.00015 1.93087 A45 1.96705 0.00000 0.00000 -0.00028 -0.00029 1.96675 A46 2.37815 -0.00001 0.00000 0.00032 0.00031 2.37845 A47 1.85468 0.00000 0.00000 0.00011 0.00010 1.85479 A48 1.85400 0.00003 0.00000 0.00009 0.00009 1.85409 D1 -0.18537 0.00001 0.00000 0.00207 0.00207 -0.18330 D2 2.95686 0.00001 0.00000 0.00248 0.00248 2.95934 D3 2.95064 0.00001 0.00000 0.00197 0.00197 2.95261 D4 -0.19031 0.00001 0.00000 0.00238 0.00238 -0.18793 D5 -3.13702 0.00000 0.00000 -0.00009 -0.00009 -3.13711 D6 -0.02931 0.00001 0.00000 -0.00024 -0.00024 -0.02955 D7 0.01046 0.00000 0.00000 0.00002 0.00002 0.01048 D8 3.11818 0.00000 0.00000 -0.00013 -0.00014 3.11805 D9 -3.13883 0.00000 0.00000 0.00086 0.00086 -3.13797 D10 -0.02686 -0.00001 0.00000 0.00079 0.00079 -0.02607 D11 1.69505 0.00000 0.00000 -0.00195 -0.00195 1.69310 D12 0.00209 0.00000 0.00000 0.00043 0.00043 0.00252 D13 3.11407 -0.00001 0.00000 0.00035 0.00035 3.11442 D14 -1.44721 0.00000 0.00000 -0.00238 -0.00239 -1.44960 D15 -1.34366 0.00000 0.00000 -0.00516 -0.00517 -1.34884 D16 1.82581 0.00000 0.00000 -0.00511 -0.00512 1.82069 D17 0.40846 0.00000 0.00000 -0.00492 -0.00492 0.40354 D18 2.55195 0.00002 0.00000 -0.00484 -0.00485 2.54710 D19 -1.71629 0.00000 0.00000 -0.00548 -0.00548 -1.72177 D20 -2.76087 -0.00001 0.00000 -0.00497 -0.00497 -2.76584 D21 -0.61738 0.00001 0.00000 -0.00490 -0.00490 -0.62228 D22 1.39757 0.00000 0.00000 -0.00553 -0.00553 1.39204 D23 -1.31283 -0.00002 0.00000 -0.00473 -0.00474 -1.31756 D24 0.83067 0.00000 0.00000 -0.00465 -0.00467 0.82600 D25 2.84561 -0.00001 0.00000 -0.00529 -0.00530 2.84031 D26 -1.19287 0.00005 0.00000 0.00833 0.00834 -1.18453 D27 1.18968 0.00003 0.00000 0.00819 0.00819 1.19787 D28 -3.12946 0.00003 0.00000 0.00821 0.00822 -3.12124 D29 0.94775 0.00001 0.00000 0.00856 0.00856 0.95630 D30 -2.95289 0.00000 0.00000 0.00842 0.00841 -2.94448 D31 -0.98885 0.00000 0.00000 0.00843 0.00844 -0.98041 D32 2.56541 -0.00001 0.00000 -0.00392 -0.00392 2.56149 D33 -1.70513 -0.00001 0.00000 -0.00432 -0.00432 -1.70944 D34 0.41109 -0.00001 0.00000 -0.00394 -0.00394 0.40715 D35 -0.60793 0.00000 0.00000 -0.00406 -0.00406 -0.61199 D36 1.40472 -0.00001 0.00000 -0.00446 -0.00446 1.40027 D37 -2.76225 0.00000 0.00000 -0.00408 -0.00408 -2.76633 D38 2.20502 0.00000 0.00000 0.00909 0.00909 2.21410 D39 -0.57090 0.00000 0.00000 0.00622 0.00622 -0.56468 D40 -2.72278 0.00001 0.00000 0.00655 0.00655 -2.71624 D41 1.53766 0.00001 0.00000 0.00685 0.00685 1.54451 D42 -2.73379 0.00001 0.00000 0.00636 0.00636 -2.72742 D43 1.39752 0.00001 0.00000 0.00669 0.00669 1.40421 D44 -0.62523 0.00001 0.00000 0.00699 0.00699 -0.61823 D45 1.53140 0.00001 0.00000 0.00640 0.00640 1.53780 D46 -0.62048 0.00001 0.00000 0.00673 0.00673 -0.61376 D47 -2.64322 0.00001 0.00000 0.00702 0.00702 -2.63620 D48 -1.44593 0.00000 0.00000 -0.01202 -0.01202 -1.45795 D49 0.73828 0.00001 0.00000 -0.01135 -0.01135 0.72692 D50 2.80085 0.00001 0.00000 -0.01155 -0.01155 2.78930 D51 0.56992 0.00002 0.00000 0.01345 0.01346 0.58338 D52 -3.09352 0.00001 0.00000 0.00439 0.00439 -3.08913 D53 1.04911 0.00000 0.00000 0.00400 0.00401 1.05312 D54 -0.95428 0.00003 0.00000 0.00412 0.00413 -0.95015 D55 2.05857 0.00000 0.00000 0.00155 0.00156 2.06013 D56 -1.99861 0.00001 0.00000 0.00182 0.00183 -1.99678 D57 0.02666 0.00000 0.00000 0.00163 0.00163 0.02829 D58 -2.05865 0.00000 0.00000 -0.00210 -0.00210 -2.06075 D59 1.99929 0.00000 0.00000 -0.00189 -0.00190 1.99738 D60 -0.02621 -0.00001 0.00000 -0.00208 -0.00208 -0.02829 D61 1.64250 0.00001 0.00000 -0.00138 -0.00138 1.64112 D62 1.69728 0.00001 0.00000 -0.00404 -0.00403 1.69325 D63 -0.00846 -0.00001 0.00000 -0.00116 -0.00116 -0.00962 D64 3.13070 0.00000 0.00000 -0.00047 -0.00048 3.13022 D65 -1.48741 0.00001 0.00000 -0.00171 -0.00170 -1.48911 D66 -1.43263 0.00000 0.00000 -0.00437 -0.00435 -1.43698 D67 -3.13837 -0.00002 0.00000 -0.00149 -0.00148 -3.13985 D68 0.00079 -0.00001 0.00000 -0.00080 -0.00080 -0.00001 D69 0.01631 0.00001 0.00000 0.00181 0.00181 0.01813 D70 -3.11660 0.00001 0.00000 0.00156 0.00157 -3.11502 D71 1.45483 -0.00001 0.00000 -0.00751 -0.00751 1.44732 D72 1.71445 0.00000 0.00000 -0.00723 -0.00723 1.70722 D73 -0.01756 0.00000 0.00000 -0.00057 -0.00057 -0.01813 D74 3.12222 0.00001 0.00000 -0.00005 -0.00006 3.12216 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.031957 0.001800 NO RMS Displacement 0.006437 0.001200 NO Predicted change in Energy=-1.175438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257023 0.067810 0.115338 2 6 0 -0.975925 -0.981883 0.840822 3 6 0 -1.829611 -0.668468 1.828060 4 6 0 -0.588917 1.358786 0.275535 5 1 0 0.547732 -0.249559 -0.542616 6 1 0 -0.782987 -2.008937 0.542156 7 1 0 -2.376045 -1.423375 2.387977 8 1 0 -0.077841 2.160659 -0.251153 9 6 0 -1.721335 1.783431 1.163931 10 1 0 -1.498707 2.760293 1.633599 11 1 0 -2.618513 1.951267 0.519951 12 6 0 -2.063141 0.752161 2.255834 13 1 0 -3.118013 0.887516 2.570531 14 1 0 -1.445442 0.945326 3.159642 15 6 0 -5.467773 0.981323 0.949777 16 6 0 -4.309543 0.254162 -0.888165 17 6 0 -4.812638 -0.835116 -0.280746 18 1 0 -6.478838 1.396654 0.857166 19 1 0 -3.701540 0.457136 -1.743114 20 1 0 -4.792065 -1.891499 -0.437492 21 1 0 -4.910670 1.234160 1.864539 22 8 0 -5.554143 -0.470376 0.854674 23 8 0 -4.682062 1.420305 -0.197962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464582 0.000000 3 C 2.438966 1.342254 0.000000 4 C 1.342548 2.438863 2.838911 0.000000 5 H 1.086857 2.184429 3.383393 2.132631 0.000000 6 H 2.184420 1.086861 2.132094 3.383830 2.458242 7 H 3.446559 2.132824 1.087189 3.923857 4.302870 8 H 2.132238 3.445944 3.923746 1.087014 2.507078 9 C 2.487390 2.882185 2.542558 1.500647 3.491993 10 H 3.331120 3.860787 3.450177 2.153202 4.240641 11 H 3.047581 3.377043 3.032577 2.128387 3.999723 12 C 2.883075 2.488213 1.501904 2.542226 3.956188 13 H 3.858128 3.327925 2.152285 3.447524 4.941893 14 H 3.383808 3.051476 2.127212 3.036883 4.371179 15 C 5.355624 4.903340 4.090161 4.939667 6.318908 16 C 4.179074 3.953505 3.791989 4.051844 4.895534 17 C 4.661093 3.999978 3.656950 4.791918 5.398613 18 H 6.405241 5.994977 5.179061 5.918690 7.351332 19 H 3.933207 4.021999 4.186214 3.817897 4.471792 20 H 4.971028 4.126065 3.924877 5.360896 5.587526 21 H 5.106516 4.630449 3.621360 4.606301 6.147355 22 O 5.375476 4.606725 3.854719 5.323035 6.263710 23 O 4.637711 4.537072 4.074827 4.120900 5.500724 6 7 8 9 10 6 H 0.000000 7 H 2.507543 0.000000 8 H 4.302569 5.009196 0.000000 9 C 3.955901 3.494358 2.201326 0.000000 10 H 4.944599 4.340724 2.435305 1.106532 0.000000 11 H 4.364958 3.864779 2.663355 1.117052 1.774458 12 C 3.492728 2.201891 3.494319 1.540325 2.176777 13 H 4.237463 2.433939 4.338829 2.175292 2.647128 14 H 4.002218 2.659367 3.870515 2.182063 2.371866 15 C 5.572704 4.172502 5.646630 3.837321 4.402935 16 C 4.427643 4.157601 4.684850 3.639859 4.532195 17 C 4.277045 3.661300 5.603022 4.301167 5.251079 18 H 6.643794 5.208537 6.541012 4.783046 5.221500 19 H 4.452182 4.728549 4.273071 3.759146 4.643189 20 H 4.128705 3.746941 6.219213 5.049658 6.064223 21 H 5.413330 3.709556 5.356378 3.311255 3.744851 22 O 5.022825 3.655070 6.175361 4.457095 5.243139 23 O 5.245022 4.482333 4.663668 3.279103 3.909467 11 12 13 14 15 11 H 0.000000 12 C 2.181646 0.000000 13 H 2.363460 1.109103 0.000000 14 H 3.058754 1.111635 1.774228 0.000000 15 C 3.040366 3.653740 2.856049 4.589547 0.000000 16 C 2.778946 3.896030 3.712608 5.006547 2.290915 17 C 3.635827 4.063671 3.737512 5.132665 2.289725 18 H 3.914514 4.676539 3.806572 5.553392 1.096963 19 H 2.920076 4.331625 4.374159 5.418978 3.262823 20 H 4.517508 4.657249 4.424204 5.673344 3.261013 21 H 2.752480 2.914422 1.957602 3.710595 1.100491 22 O 3.820251 3.955368 3.274564 4.919198 1.457372 23 O 2.248456 3.650517 3.224076 4.687730 1.458545 16 17 18 19 20 16 C 0.000000 17 C 1.344838 0.000000 18 H 3.009536 3.008631 0.000000 19 H 1.068552 2.245657 3.918868 0.000000 20 H 2.244949 1.068147 3.915775 2.899996 0.000000 21 H 2.983141 2.982242 1.870924 3.883417 3.883705 22 O 2.260856 1.404295 2.083474 3.322788 2.066410 23 O 1.405361 2.260714 2.083809 2.067997 3.322277 21 22 23 21 H 0.000000 22 O 2.083105 0.000000 23 O 2.083465 2.333076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.624364 0.472166 -0.862078 2 6 0 -1.979240 1.413235 0.056185 3 6 0 -1.279295 0.967570 1.111223 4 6 0 -2.358201 -0.841854 -0.791763 5 1 0 -3.320911 0.887642 -1.585582 6 1 0 -2.097104 2.472029 -0.159059 7 1 0 -0.791449 1.639336 1.813162 8 1 0 -2.817072 -1.565127 -1.461026 9 6 0 -1.372224 -1.401046 0.191646 10 1 0 -1.687677 -2.407854 0.525173 11 1 0 -0.400893 -1.545774 -0.340684 12 6 0 -1.151286 -0.496885 1.418953 13 1 0 -0.154320 -0.709342 1.856023 14 1 0 -1.892873 -0.748832 2.207816 15 6 0 2.391452 -0.750993 0.562065 16 6 0 1.519654 0.202199 -1.329940 17 6 0 1.968555 1.203763 -0.552800 18 1 0 3.392146 -1.200368 0.563175 19 1 0 1.028619 0.110574 -2.274553 20 1 0 2.002791 2.270220 -0.602160 21 1 0 1.706485 -1.066053 1.363713 22 8 0 2.535500 0.697737 0.628113 23 8 0 1.757244 -1.040910 -0.718982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8338525 0.6989304 0.6716969 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.9503256221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002538 -0.000041 0.000490 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586147996392E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9984 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 -0.000005695 0.000030059 0.000007949 2 6 0.000069789 0.000004696 -0.000017287 3 6 -0.000079238 -0.000034341 0.000024665 4 6 -0.000000811 -0.000031235 0.000001265 5 1 -0.000002916 0.000002215 -0.000001808 6 1 0.000006905 0.000001841 0.000002966 7 1 -0.000005382 -0.000016288 -0.000035096 8 1 -0.000003955 -0.000002049 -0.000003932 9 6 0.000003526 -0.000004091 -0.000012625 10 1 0.000008711 -0.000003713 0.000001080 11 1 0.000001571 0.000005805 0.000005492 12 6 0.000023159 0.000048849 0.000014356 13 1 -0.000003771 0.000009105 -0.000017626 14 1 -0.000003083 0.000005019 0.000006874 15 6 -0.000000672 -0.000007049 -0.000001480 16 6 -0.000006553 -0.000044818 -0.000034309 17 6 0.000022943 0.000074814 0.000061232 18 1 0.000001166 0.000001224 0.000001636 19 1 0.000002393 -0.000002080 0.000002817 20 1 -0.000015593 -0.000004680 -0.000032472 21 1 -0.000026296 -0.000040605 0.000005459 22 8 0.000006700 0.000032996 0.000029647 23 8 0.000007103 -0.000025676 -0.000008803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079238 RMS 0.000024228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053051 RMS 0.000012015 Search for a saddle point. Step number 58 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 40 41 45 46 47 48 49 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00092 0.00008 0.00045 0.00096 0.00168 Eigenvalues --- 0.00587 0.00746 0.00886 0.00964 0.01351 Eigenvalues --- 0.01500 0.01618 0.01808 0.01908 0.02156 Eigenvalues --- 0.02437 0.02580 0.02696 0.03234 0.03340 Eigenvalues --- 0.03405 0.03782 0.03970 0.04738 0.05510 Eigenvalues --- 0.05630 0.05797 0.06319 0.07158 0.07704 Eigenvalues --- 0.08170 0.08716 0.09782 0.10435 0.10703 Eigenvalues --- 0.10978 0.13080 0.14317 0.14961 0.20781 Eigenvalues --- 0.22530 0.23251 0.23590 0.23962 0.24345 Eigenvalues --- 0.24741 0.24996 0.25269 0.25719 0.26465 Eigenvalues --- 0.27333 0.27382 0.28054 0.31453 0.31673 Eigenvalues --- 0.32915 0.34886 0.38385 0.39732 0.42015 Eigenvalues --- 0.64272 0.65009 0.71296 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 D66 1 0.82629 -0.21694 0.17635 -0.17201 -0.16638 A40 D61 D65 R12 D50 1 0.16112 -0.14656 -0.14093 -0.11323 -0.08462 RFO step: Lambda0=1.578773831D-08 Lambda=-1.38166363D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00711697 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76766 0.00000 0.00000 0.00001 0.00001 2.76767 R2 2.53705 -0.00003 0.00000 -0.00002 -0.00002 2.53703 R3 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R4 2.53649 0.00005 0.00000 0.00006 0.00006 2.53655 R5 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R6 2.05449 0.00000 0.00000 -0.00013 -0.00014 2.05435 R7 2.83819 0.00004 0.00000 0.00015 0.00014 2.83833 R8 6.91063 0.00001 0.00000 0.01793 0.01792 6.92856 R9 2.05416 0.00000 0.00000 -0.00001 -0.00001 2.05415 R10 2.83581 -0.00001 0.00000 -0.00001 -0.00001 2.83580 R11 6.91885 -0.00002 0.00000 0.00572 0.00572 6.92457 R12 7.08069 0.00000 0.00000 0.01972 0.01972 7.10042 R13 2.09104 0.00000 0.00000 -0.00005 -0.00005 2.09099 R14 2.11092 0.00000 0.00000 0.00010 0.00010 2.11103 R15 2.91079 0.00000 0.00000 -0.00002 -0.00002 2.91077 R16 2.09590 0.00000 0.00000 0.00019 0.00020 2.09610 R17 2.10069 0.00000 0.00000 -0.00001 -0.00001 2.10068 R18 3.69933 0.00000 0.00000 -0.00813 -0.00812 3.69121 R19 2.07296 0.00000 0.00000 -0.00002 -0.00002 2.07294 R20 2.07963 -0.00002 0.00000 0.00003 0.00004 2.07967 R21 2.75403 -0.00004 0.00000 -0.00020 -0.00019 2.75384 R22 2.75625 0.00001 0.00000 0.00007 0.00007 2.75632 R23 2.54138 -0.00004 0.00000 0.00000 0.00000 2.54138 R24 2.01927 0.00000 0.00000 0.00002 0.00002 2.01929 R25 2.65575 -0.00001 0.00000 0.00001 0.00000 2.65575 R26 2.01851 0.00001 0.00000 0.00007 0.00008 2.01858 R27 2.65373 0.00001 0.00000 -0.00019 -0.00019 2.65354 A1 2.10451 0.00001 0.00000 -0.00008 -0.00008 2.10443 A2 2.04209 0.00000 0.00000 0.00004 0.00004 2.04213 A3 2.13657 -0.00001 0.00000 0.00004 0.00004 2.13661 A4 2.10502 0.00000 0.00000 0.00003 0.00003 2.10505 A5 2.04207 0.00000 0.00000 -0.00002 -0.00001 2.04206 A6 2.13609 0.00000 0.00000 -0.00002 -0.00002 2.13608 A7 2.13688 0.00000 0.00000 -0.00031 -0.00032 2.13656 A8 2.12851 -0.00002 0.00000 -0.00022 -0.00022 2.12829 A9 1.65492 0.00003 0.00000 0.00446 0.00446 1.65939 A10 2.01745 0.00002 0.00000 0.00052 0.00053 2.01798 A11 1.65140 0.00000 0.00000 0.00107 0.00106 1.65246 A12 2.13566 -0.00001 0.00000 0.00006 0.00006 2.13572 A13 2.12857 0.00001 0.00000 -0.00015 -0.00015 2.12842 A14 2.01850 -0.00001 0.00000 0.00009 0.00009 2.01859 A15 1.59327 0.00002 0.00000 0.00778 0.00776 1.60104 A16 1.92759 0.00000 0.00000 0.00011 0.00011 1.92770 A17 1.88316 0.00000 0.00000 -0.00010 -0.00010 1.88306 A18 1.97976 0.00000 0.00000 -0.00018 -0.00018 1.97958 A19 1.84798 0.00000 0.00000 0.00019 0.00019 1.84816 A20 1.91221 0.00000 0.00000 0.00008 0.00008 1.91229 A21 1.90820 0.00000 0.00000 -0.00008 -0.00008 1.90812 A22 1.97891 0.00000 0.00000 -0.00036 -0.00036 1.97855 A23 1.92212 -0.00001 0.00000 0.00029 0.00028 1.92240 A24 1.88550 0.00001 0.00000 0.00003 0.00003 1.88554 A25 1.90761 0.00001 0.00000 -0.00010 -0.00010 1.90751 A26 1.91421 0.00000 0.00000 0.00014 0.00014 1.91435 A27 1.85105 0.00000 0.00000 0.00003 0.00003 1.85107 A28 2.48201 0.00001 0.00000 -0.00029 -0.00031 2.48170 A29 2.03732 -0.00001 0.00000 0.00023 0.00024 2.03756 A30 1.89337 0.00000 0.00000 0.00003 0.00002 1.89340 A31 1.89244 0.00000 0.00000 0.00003 0.00003 1.89247 A32 1.88925 0.00000 0.00000 -0.00026 -0.00025 1.88900 A33 1.88836 0.00001 0.00000 -0.00011 -0.00013 1.88823 A34 1.85498 -0.00001 0.00000 0.00007 0.00008 1.85506 A35 2.38633 0.00001 0.00000 0.00015 0.00015 2.38648 A36 1.92956 -0.00002 0.00000 -0.00018 -0.00017 1.92938 A37 1.96725 0.00001 0.00000 0.00003 0.00002 1.96727 A38 1.48910 0.00001 0.00000 -0.01024 -0.01022 1.47887 A39 1.68502 0.00001 0.00000 0.00903 0.00902 1.69405 A40 1.52341 0.00000 0.00000 0.00224 0.00222 1.52564 A41 1.78278 0.00001 0.00000 -0.01028 -0.01028 1.77250 A42 1.37331 0.00000 0.00000 0.00452 0.00451 1.37782 A43 2.38556 -0.00003 0.00000 -0.00024 -0.00022 2.38534 A44 1.93087 0.00002 0.00000 0.00021 0.00021 1.93108 A45 1.96675 0.00001 0.00000 0.00003 0.00002 1.96677 A46 2.37845 0.00000 0.00000 0.00454 0.00452 2.38297 A47 1.85479 -0.00001 0.00000 -0.00010 -0.00010 1.85469 A48 1.85409 0.00001 0.00000 -0.00003 -0.00004 1.85405 D1 -0.18330 0.00000 0.00000 -0.00052 -0.00052 -0.18382 D2 2.95934 0.00000 0.00000 -0.00064 -0.00064 2.95870 D3 2.95261 0.00001 0.00000 -0.00043 -0.00043 2.95218 D4 -0.18793 0.00000 0.00000 -0.00054 -0.00055 -0.18848 D5 -3.13711 0.00001 0.00000 0.00020 0.00020 -3.13691 D6 -0.02955 0.00001 0.00000 0.00002 0.00002 -0.02952 D7 0.01048 0.00000 0.00000 0.00010 0.00010 0.01058 D8 3.11805 0.00000 0.00000 -0.00008 -0.00008 3.11797 D9 -3.13797 0.00000 0.00000 -0.00007 -0.00007 -3.13804 D10 -0.02607 -0.00001 0.00000 -0.00033 -0.00032 -0.02639 D11 1.69310 0.00000 0.00000 0.00378 0.00377 1.69687 D12 0.00252 0.00000 0.00000 0.00006 0.00006 0.00258 D13 3.11442 -0.00001 0.00000 -0.00020 -0.00020 3.11422 D14 -1.44960 0.00000 0.00000 0.00390 0.00390 -1.44570 D15 -1.34884 -0.00002 0.00000 -0.00402 -0.00404 -1.35287 D16 1.82069 -0.00001 0.00000 -0.00377 -0.00378 1.81691 D17 0.40354 0.00001 0.00000 0.00149 0.00149 0.40503 D18 2.54710 0.00001 0.00000 0.00132 0.00132 2.54842 D19 -1.72177 0.00001 0.00000 0.00152 0.00152 -1.72025 D20 -2.76584 0.00000 0.00000 0.00124 0.00124 -2.76460 D21 -0.62228 0.00000 0.00000 0.00106 0.00106 -0.62121 D22 1.39204 0.00000 0.00000 0.00127 0.00127 1.39330 D23 -1.31756 -0.00002 0.00000 -0.00447 -0.00447 -1.32204 D24 0.82600 -0.00001 0.00000 -0.00465 -0.00465 0.82135 D25 2.84031 -0.00002 0.00000 -0.00444 -0.00444 2.83587 D26 -1.18453 0.00003 0.00000 0.00808 0.00809 -1.17644 D27 1.19787 0.00000 0.00000 0.00704 0.00702 1.20489 D28 -3.12124 0.00001 0.00000 0.00727 0.00728 -3.11396 D29 0.95630 0.00002 0.00000 0.00869 0.00871 0.96501 D30 -2.94448 -0.00002 0.00000 0.00765 0.00764 -2.93684 D31 -0.98041 -0.00001 0.00000 0.00788 0.00790 -0.97251 D32 2.56149 0.00000 0.00000 0.00127 0.00128 2.56276 D33 -1.70944 0.00000 0.00000 0.00150 0.00150 -1.70795 D34 0.40715 0.00000 0.00000 0.00121 0.00121 0.40835 D35 -0.61199 0.00000 0.00000 0.00111 0.00111 -0.61088 D36 1.40027 0.00000 0.00000 0.00133 0.00133 1.40160 D37 -2.76633 0.00000 0.00000 0.00104 0.00104 -2.76529 D38 2.21410 0.00001 0.00000 0.00984 0.00983 2.22393 D39 -0.56468 0.00000 0.00000 -0.00187 -0.00187 -0.56655 D40 -2.71624 0.00001 0.00000 -0.00191 -0.00191 -2.71814 D41 1.54451 0.00000 0.00000 -0.00196 -0.00196 1.54255 D42 -2.72742 0.00000 0.00000 -0.00195 -0.00195 -2.72938 D43 1.40421 0.00001 0.00000 -0.00200 -0.00199 1.40222 D44 -0.61823 0.00000 0.00000 -0.00205 -0.00205 -0.62028 D45 1.53780 0.00000 0.00000 -0.00217 -0.00217 1.53562 D46 -0.61376 0.00001 0.00000 -0.00222 -0.00222 -0.61597 D47 -2.63620 0.00000 0.00000 -0.00227 -0.00227 -2.63847 D48 -1.45795 0.00001 0.00000 0.00308 0.00308 -1.45487 D49 0.72692 0.00000 0.00000 0.00275 0.00275 0.72968 D50 2.78930 0.00000 0.00000 0.00288 0.00288 2.79218 D51 0.58338 0.00000 0.00000 -0.00665 -0.00664 0.57674 D52 -3.08913 0.00001 0.00000 0.01362 0.01363 -3.07550 D53 1.05312 0.00001 0.00000 0.01362 0.01363 1.06675 D54 -0.95015 0.00002 0.00000 0.01373 0.01374 -0.93641 D55 2.06013 0.00000 0.00000 0.00067 0.00067 2.06080 D56 -1.99678 -0.00001 0.00000 0.00080 0.00082 -1.99596 D57 0.02829 0.00000 0.00000 0.00058 0.00059 0.02888 D58 -2.06075 0.00000 0.00000 -0.00086 -0.00087 -2.06162 D59 1.99738 0.00000 0.00000 -0.00110 -0.00110 1.99628 D60 -0.02829 0.00000 0.00000 -0.00078 -0.00078 -0.02908 D61 1.64112 0.00001 0.00000 0.00084 0.00085 1.64198 D62 1.69325 0.00000 0.00000 -0.00202 -0.00201 1.69125 D63 -0.00962 -0.00001 0.00000 -0.00149 -0.00149 -0.01111 D64 3.13022 0.00000 0.00000 -0.00071 -0.00072 3.12950 D65 -1.48911 0.00000 0.00000 0.00121 0.00122 -1.48789 D66 -1.43698 -0.00001 0.00000 -0.00166 -0.00164 -1.43862 D67 -3.13985 -0.00002 0.00000 -0.00113 -0.00113 -3.14098 D68 -0.00001 0.00000 0.00000 -0.00034 -0.00035 -0.00036 D69 0.01813 0.00000 0.00000 0.00070 0.00071 0.01884 D70 -3.11502 0.00000 0.00000 0.00097 0.00098 -3.11404 D71 1.44732 0.00001 0.00000 -0.01030 -0.01029 1.43703 D72 1.70722 0.00001 0.00000 -0.00970 -0.00969 1.69752 D73 -0.01813 0.00000 0.00000 -0.00017 -0.00016 -0.01829 D74 3.12216 0.00001 0.00000 0.00042 0.00041 3.12257 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.045299 0.001800 NO RMS Displacement 0.007136 0.001200 NO Predicted change in Energy=-6.835320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252926 0.072915 0.116382 2 6 0 -0.972927 -0.978656 0.838057 3 6 0 -1.828513 -0.667807 1.824505 4 6 0 -0.585862 1.363354 0.278653 5 1 0 0.553368 -0.242643 -0.540546 6 1 0 -0.779297 -2.004946 0.537216 7 1 0 -2.375649 -1.424378 2.381341 8 1 0 -0.074222 2.166667 -0.245273 9 6 0 -1.720476 1.785246 1.165550 10 1 0 -1.500189 2.761782 1.636938 11 1 0 -2.616769 1.952410 0.520072 12 6 0 -2.062657 0.751877 2.255335 13 1 0 -3.117806 0.886601 2.569750 14 1 0 -1.445437 0.943257 3.159842 15 6 0 -5.465189 0.983127 0.948841 16 6 0 -4.311122 0.243859 -0.886886 17 6 0 -4.826063 -0.840016 -0.279725 18 1 0 -6.471945 1.408488 0.854951 19 1 0 -3.699220 0.440404 -1.740567 20 1 0 -4.816036 -1.896611 -0.436354 21 1 0 -4.906454 1.230468 1.864136 22 8 0 -5.565894 -0.467575 0.854162 23 8 0 -4.673751 1.413952 -0.198098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464588 0.000000 3 C 2.439022 1.342287 0.000000 4 C 1.342540 2.438804 2.838918 0.000000 5 H 1.086849 2.184454 3.383429 2.132642 0.000000 6 H 2.184416 1.086862 2.132113 3.383743 2.458308 7 H 3.446430 2.132609 1.087117 3.923785 4.302681 8 H 2.132258 3.445915 3.923743 1.087007 2.507156 9 C 2.487274 2.881880 2.542315 1.500642 3.491914 10 H 3.331330 3.860970 3.450371 2.153260 4.240885 11 H 3.046838 3.375570 3.031243 2.128344 3.999117 12 C 2.882922 2.488158 1.501979 2.542066 3.955959 13 H 3.858580 3.328430 2.152638 3.447776 4.942333 14 H 3.382636 3.050853 2.127299 3.035885 4.369720 15 C 5.356227 4.903191 4.088739 4.939793 6.320112 16 C 4.183865 3.951394 3.787628 4.060704 4.901011 17 C 4.680163 4.014388 3.666435 4.811022 5.418779 18 H 6.403549 5.994826 5.178078 5.914400 7.350420 19 H 3.931953 4.011946 4.175814 3.823884 4.471142 20 H 5.000652 4.151656 3.942935 5.388226 5.619339 21 H 5.103910 4.626629 3.616454 4.604229 6.145097 22 O 5.391111 4.621343 3.866481 5.337062 6.280221 23 O 4.630439 4.527061 4.064483 4.115906 5.494029 6 7 8 9 10 6 H 0.000000 7 H 2.507229 0.000000 8 H 4.302531 5.009119 0.000000 9 C 3.955525 3.494150 2.201375 0.000000 10 H 4.944772 4.341026 2.435213 1.106506 0.000000 11 H 4.363171 3.863309 2.663869 1.117106 1.774605 12 C 3.492709 2.202255 3.494072 1.540315 2.176811 13 H 4.238026 2.434526 4.338931 2.175287 2.646343 14 H 4.001726 2.660274 3.869337 2.182153 2.372608 15 C 5.572755 4.170539 5.647052 3.835784 4.399808 16 C 4.422554 4.148540 4.696826 3.646892 4.539931 17 C 4.289612 3.664325 5.623284 4.315726 5.263837 18 H 6.645203 5.209091 6.535762 4.776492 5.211647 19 H 4.437791 4.713744 4.284448 3.764246 4.651029 20 H 4.153894 3.757379 6.247522 5.069976 6.082270 21 H 5.409441 3.704144 5.355048 3.308513 3.741548 22 O 5.037408 3.664070 6.189220 4.467595 5.250851 23 O 5.234149 4.471117 4.660951 3.274023 3.905828 11 12 13 14 15 11 H 0.000000 12 C 2.181618 0.000000 13 H 2.363931 1.109210 0.000000 14 H 3.059215 1.111630 1.774327 0.000000 15 C 3.039219 3.652071 2.854272 4.587867 0.000000 16 C 2.787385 3.897080 3.712877 5.007726 2.290913 17 C 3.649425 4.073950 3.744176 5.141918 2.289478 18 H 3.907733 4.672690 3.803044 5.549301 1.096952 19 H 2.927175 4.329271 4.372181 5.417233 3.262838 20 H 4.535029 4.673411 4.434739 5.688446 3.260837 21 H 2.751430 2.910201 1.953304 3.706748 1.100512 22 O 3.829528 3.965226 3.281793 4.927958 1.457272 23 O 2.244299 3.643554 3.218702 4.681808 1.458579 16 17 18 19 20 16 C 0.000000 17 C 1.344840 0.000000 18 H 3.009902 3.008685 0.000000 19 H 1.068562 2.245732 3.919426 0.000000 20 H 2.244889 1.068188 3.915761 2.899981 0.000000 21 H 2.982607 2.981528 1.871071 3.882718 3.883176 22 O 2.260938 1.404195 2.083396 3.322878 2.066365 23 O 1.405364 2.260583 2.083853 2.068022 3.322174 21 22 23 21 H 0.000000 22 O 2.082848 0.000000 23 O 2.083417 2.333091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.628160 0.483295 -0.855734 2 6 0 -1.978159 1.415263 0.068362 3 6 0 -1.276814 0.959337 1.118115 4 6 0 -2.364942 -0.831870 -0.796830 5 1 0 -3.325655 0.906327 -1.573917 6 1 0 -2.093537 2.476050 -0.138250 7 1 0 -0.785481 1.624415 1.823867 8 1 0 -2.827239 -1.548619 -1.470726 9 6 0 -1.377534 -1.401148 0.179323 10 1 0 -1.693575 -2.410399 0.504723 11 1 0 -0.407570 -1.542298 -0.356562 12 6 0 -1.152588 -0.507977 1.413914 13 1 0 -0.155650 -0.727105 1.848016 14 1 0 -1.894005 -0.764222 2.201544 15 6 0 2.386833 -0.765285 0.551410 16 6 0 1.520920 0.221345 -1.326099 17 6 0 1.984695 1.207675 -0.538279 18 1 0 3.381808 -1.227108 0.544354 19 1 0 1.025277 0.147262 -2.269855 20 1 0 2.032378 2.274160 -0.575174 21 1 0 1.699924 -1.081125 1.351114 22 8 0 2.549151 0.680536 0.634443 23 8 0 1.745575 -1.031930 -0.731221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8364306 0.6974119 0.6701962 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.8783424421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005343 -0.000282 0.001321 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586156633725E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9984 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 -0.000001588 0.000014208 0.000004529 2 6 0.000057717 0.000012368 -0.000008213 3 6 -0.000035654 -0.000004343 0.000001998 4 6 -0.000000856 -0.000015841 -0.000003529 5 1 -0.000001825 0.000001172 -0.000001268 6 1 0.000005817 0.000001370 0.000001946 7 1 -0.000037053 -0.000000591 0.000001366 8 1 -0.000002067 -0.000001561 -0.000002237 9 6 0.000009683 -0.000000325 -0.000003559 10 1 0.000005229 -0.000002280 0.000000718 11 1 0.000003615 0.000002193 0.000002951 12 6 -0.000022867 0.000007853 0.000009550 13 1 0.000032157 -0.000014591 -0.000033522 14 1 -0.000005691 0.000005823 0.000000564 15 6 -0.000000228 0.000044301 0.000012134 16 6 -0.000009740 -0.000002746 0.000009571 17 6 0.000054146 -0.000026161 -0.000030981 18 1 0.000006084 0.000011322 0.000000877 19 1 -0.000006197 -0.000001548 0.000001592 20 1 -0.000008086 0.000007483 -0.000019201 21 1 -0.000016625 -0.000009606 0.000032209 22 8 -0.000015616 0.000001553 0.000040731 23 8 -0.000010353 -0.000030053 -0.000018229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057717 RMS 0.000017969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058057 RMS 0.000011117 Search for a saddle point. Step number 59 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 40 41 45 46 47 48 49 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00095 0.00008 0.00040 0.00091 0.00165 Eigenvalues --- 0.00588 0.00746 0.00886 0.00964 0.01352 Eigenvalues --- 0.01499 0.01618 0.01808 0.01908 0.02156 Eigenvalues --- 0.02437 0.02578 0.02696 0.03232 0.03340 Eigenvalues --- 0.03404 0.03780 0.03970 0.04737 0.05508 Eigenvalues --- 0.05632 0.05797 0.06318 0.07157 0.07704 Eigenvalues --- 0.08169 0.08715 0.09781 0.10435 0.10703 Eigenvalues --- 0.10978 0.13055 0.14317 0.14961 0.20781 Eigenvalues --- 0.22519 0.23243 0.23584 0.23958 0.24331 Eigenvalues --- 0.24741 0.24993 0.25267 0.25712 0.26465 Eigenvalues --- 0.27330 0.27382 0.28053 0.31447 0.31670 Eigenvalues --- 0.32906 0.34884 0.38383 0.39728 0.42015 Eigenvalues --- 0.64269 0.65004 0.71295 Eigenvectors required to have negative eigenvalues: R18 A46 R12 D62 A42 1 0.83040 -0.22538 -0.17408 -0.16258 0.15977 D66 A40 D61 D65 D50 1 -0.15677 0.15048 -0.14480 -0.13898 -0.08588 RFO step: Lambda0=1.133066924D-07 Lambda=-3.94131223D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294718 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76767 0.00000 0.00000 0.00001 0.00001 2.76768 R2 2.53703 -0.00002 0.00000 -0.00006 -0.00006 2.53698 R3 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R4 2.53655 0.00004 0.00000 0.00005 0.00005 2.53660 R5 2.05387 0.00000 0.00000 -0.00001 -0.00001 2.05387 R6 2.05435 0.00002 0.00000 0.00014 0.00014 2.05449 R7 2.83833 0.00000 0.00000 0.00029 0.00029 2.83862 R8 6.92856 0.00002 0.00000 0.00370 0.00370 6.93226 R9 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05414 R10 2.83580 0.00000 0.00000 -0.00001 -0.00001 2.83579 R11 6.92457 -0.00002 0.00000 -0.00239 -0.00239 6.92218 R12 7.10042 0.00000 0.00000 0.00065 0.00065 7.10107 R13 2.09099 0.00000 0.00000 -0.00002 -0.00002 2.09098 R14 2.11103 0.00000 0.00000 -0.00001 -0.00001 2.11102 R15 2.91077 0.00001 0.00000 -0.00004 -0.00004 2.91074 R16 2.09610 -0.00003 0.00000 -0.00020 -0.00019 2.09591 R17 2.10068 0.00000 0.00000 0.00001 0.00001 2.10068 R18 3.69121 0.00000 0.00000 0.00951 0.00951 3.70072 R19 2.07294 0.00000 0.00000 0.00001 0.00001 2.07295 R20 2.07967 0.00000 0.00000 -0.00017 -0.00017 2.07950 R21 2.75384 0.00002 0.00000 -0.00016 -0.00017 2.75368 R22 2.75632 0.00001 0.00000 0.00012 0.00013 2.75644 R23 2.54138 -0.00002 0.00000 -0.00013 -0.00013 2.54125 R24 2.01929 -0.00001 0.00000 0.00001 0.00001 2.01930 R25 2.65575 0.00000 0.00000 -0.00002 -0.00002 2.65573 R26 2.01858 0.00000 0.00000 -0.00006 -0.00006 2.01852 R27 2.65354 0.00006 0.00000 0.00011 0.00011 2.65366 A1 2.10443 0.00000 0.00000 -0.00001 -0.00001 2.10441 A2 2.04213 0.00000 0.00000 0.00001 0.00001 2.04214 A3 2.13661 0.00000 0.00000 0.00001 0.00001 2.13662 A4 2.10505 0.00001 0.00000 0.00007 0.00007 2.10512 A5 2.04206 -0.00001 0.00000 -0.00005 -0.00005 2.04200 A6 2.13608 0.00000 0.00000 -0.00001 -0.00001 2.13606 A7 2.13656 0.00002 0.00000 0.00038 0.00038 2.13694 A8 2.12829 -0.00002 0.00000 -0.00029 -0.00029 2.12799 A9 1.65939 0.00003 0.00000 0.00239 0.00239 1.66178 A10 2.01798 0.00000 0.00000 -0.00009 -0.00009 2.01790 A11 1.65246 0.00000 0.00000 0.00052 0.00052 1.65297 A12 2.13572 0.00000 0.00000 0.00002 0.00002 2.13574 A13 2.12842 0.00000 0.00000 -0.00006 -0.00006 2.12835 A14 2.01859 0.00000 0.00000 0.00004 0.00004 2.01863 A15 1.60104 0.00001 0.00000 0.00354 0.00354 1.60457 A16 1.92770 -0.00001 0.00000 0.00000 0.00000 1.92770 A17 1.88306 0.00000 0.00000 0.00007 0.00007 1.88313 A18 1.97958 0.00001 0.00000 -0.00014 -0.00014 1.97945 A19 1.84816 0.00000 0.00000 0.00006 0.00006 1.84822 A20 1.91229 0.00000 0.00000 0.00004 0.00004 1.91233 A21 1.90812 0.00000 0.00000 -0.00001 -0.00001 1.90811 A22 1.97855 0.00000 0.00000 -0.00018 -0.00018 1.97837 A23 1.92240 0.00000 0.00000 0.00015 0.00015 1.92255 A24 1.88554 0.00000 0.00000 -0.00004 -0.00004 1.88549 A25 1.90751 0.00001 0.00000 0.00004 0.00004 1.90755 A26 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A27 1.85107 -0.00001 0.00000 0.00004 0.00004 1.85111 A28 2.48170 0.00004 0.00000 0.00070 0.00070 2.48240 A29 2.03756 0.00000 0.00000 -0.00015 -0.00015 2.03741 A30 1.89340 0.00001 0.00000 0.00017 0.00017 1.89357 A31 1.89247 0.00000 0.00000 -0.00013 -0.00013 1.89234 A32 1.88900 0.00000 0.00000 -0.00011 -0.00012 1.88888 A33 1.88823 0.00001 0.00000 0.00030 0.00030 1.88853 A34 1.85506 -0.00002 0.00000 -0.00007 -0.00007 1.85499 A35 2.38648 0.00000 0.00000 0.00008 0.00008 2.38656 A36 1.92938 0.00000 0.00000 -0.00014 -0.00014 1.92924 A37 1.96727 0.00000 0.00000 0.00006 0.00006 1.96734 A38 1.47887 0.00001 0.00000 -0.00410 -0.00410 1.47477 A39 1.69405 0.00001 0.00000 0.00217 0.00217 1.69622 A40 1.52564 -0.00001 0.00000 0.00301 0.00301 1.52865 A41 1.77250 0.00001 0.00000 -0.00395 -0.00396 1.76854 A42 1.37782 -0.00001 0.00000 0.00369 0.00370 1.38151 A43 2.38534 0.00000 0.00000 -0.00014 -0.00014 2.38520 A44 1.93108 -0.00001 0.00000 0.00012 0.00012 1.93120 A45 1.96677 0.00001 0.00000 0.00002 0.00002 1.96679 A46 2.38297 -0.00002 0.00000 -0.00249 -0.00250 2.38048 A47 1.85469 0.00000 0.00000 -0.00001 -0.00001 1.85468 A48 1.85405 0.00003 0.00000 0.00012 0.00012 1.85417 D1 -0.18382 0.00000 0.00000 -0.00024 -0.00024 -0.18406 D2 2.95870 0.00000 0.00000 -0.00044 -0.00044 2.95826 D3 2.95218 0.00000 0.00000 -0.00008 -0.00008 2.95210 D4 -0.18848 0.00000 0.00000 -0.00029 -0.00029 -0.18877 D5 -3.13691 0.00000 0.00000 0.00025 0.00025 -3.13666 D6 -0.02952 0.00000 0.00000 0.00025 0.00025 -0.02927 D7 0.01058 0.00000 0.00000 0.00009 0.00009 0.01067 D8 3.11797 0.00000 0.00000 0.00009 0.00009 3.11806 D9 -3.13804 0.00000 0.00000 -0.00045 -0.00045 -3.13849 D10 -0.02639 -0.00001 0.00000 -0.00060 -0.00060 -0.02699 D11 1.69687 0.00000 0.00000 0.00151 0.00151 1.69838 D12 0.00258 0.00000 0.00000 -0.00024 -0.00024 0.00234 D13 3.11422 -0.00001 0.00000 -0.00038 -0.00038 3.11384 D14 -1.44570 0.00001 0.00000 0.00172 0.00172 -1.44398 D15 -1.35287 -0.00001 0.00000 -0.00147 -0.00147 -1.35434 D16 1.81691 -0.00001 0.00000 -0.00133 -0.00133 1.81558 D17 0.40503 0.00001 0.00000 0.00131 0.00131 0.40633 D18 2.54842 0.00001 0.00000 0.00135 0.00135 2.54976 D19 -1.72025 0.00001 0.00000 0.00145 0.00145 -1.71880 D20 -2.76460 0.00000 0.00000 0.00118 0.00118 -2.76343 D21 -0.62121 0.00001 0.00000 0.00122 0.00122 -0.62000 D22 1.39330 0.00000 0.00000 0.00132 0.00132 1.39462 D23 -1.32204 -0.00002 0.00000 -0.00183 -0.00183 -1.32386 D24 0.82135 -0.00001 0.00000 -0.00178 -0.00178 0.81957 D25 2.83587 -0.00002 0.00000 -0.00168 -0.00168 2.83419 D26 -1.17644 0.00000 0.00000 0.00319 0.00318 -1.17326 D27 1.20489 0.00000 0.00000 0.00270 0.00269 1.20759 D28 -3.11396 0.00001 0.00000 0.00307 0.00307 -3.11089 D29 0.96501 -0.00001 0.00000 0.00334 0.00334 0.96835 D30 -2.93684 -0.00001 0.00000 0.00285 0.00285 -2.93399 D31 -0.97251 0.00000 0.00000 0.00323 0.00323 -0.96928 D32 2.56276 0.00000 0.00000 0.00045 0.00045 2.56322 D33 -1.70795 -0.00001 0.00000 0.00056 0.00056 -1.70738 D34 0.40835 0.00000 0.00000 0.00051 0.00051 0.40886 D35 -0.61088 0.00000 0.00000 0.00045 0.00045 -0.61043 D36 1.40160 0.00000 0.00000 0.00056 0.00056 1.40216 D37 -2.76529 0.00000 0.00000 0.00051 0.00051 -2.76478 D38 2.22393 -0.00001 0.00000 0.00306 0.00306 2.22699 D39 -0.56655 0.00000 0.00000 -0.00123 -0.00123 -0.56778 D40 -2.71814 -0.00001 0.00000 -0.00133 -0.00133 -2.71948 D41 1.54255 0.00000 0.00000 -0.00140 -0.00140 1.54114 D42 -2.72938 0.00000 0.00000 -0.00115 -0.00115 -2.73053 D43 1.40222 0.00000 0.00000 -0.00126 -0.00126 1.40096 D44 -0.62028 0.00000 0.00000 -0.00133 -0.00133 -0.62161 D45 1.53562 0.00000 0.00000 -0.00124 -0.00124 1.53438 D46 -0.61597 0.00000 0.00000 -0.00134 -0.00134 -0.61731 D47 -2.63847 0.00000 0.00000 -0.00141 -0.00141 -2.63988 D48 -1.45487 -0.00001 0.00000 0.00082 0.00082 -1.45404 D49 0.72968 0.00000 0.00000 0.00073 0.00073 0.73041 D50 2.79218 -0.00001 0.00000 0.00077 0.00078 2.79295 D51 0.57674 0.00001 0.00000 -0.00265 -0.00265 0.57409 D52 -3.07550 0.00001 0.00000 0.00575 0.00575 -3.06975 D53 1.06675 0.00000 0.00000 0.00573 0.00572 1.07248 D54 -0.93641 0.00002 0.00000 0.00571 0.00571 -0.93070 D55 2.06080 0.00000 0.00000 -0.00059 -0.00059 2.06021 D56 -1.99596 0.00000 0.00000 -0.00074 -0.00074 -1.99670 D57 0.02888 0.00001 0.00000 -0.00048 -0.00048 0.02840 D58 -2.06162 -0.00001 0.00000 0.00026 0.00026 -2.06136 D59 1.99628 -0.00001 0.00000 0.00034 0.00033 1.99661 D60 -0.02908 -0.00001 0.00000 0.00036 0.00036 -0.02872 D61 1.64198 0.00001 0.00000 -0.00161 -0.00161 1.64037 D62 1.69125 0.00001 0.00000 -0.00257 -0.00257 1.68867 D63 -0.01111 -0.00001 0.00000 -0.00044 -0.00044 -0.01155 D64 3.12950 0.00000 0.00000 0.00004 0.00004 3.12954 D65 -1.48789 0.00001 0.00000 -0.00186 -0.00186 -1.48975 D66 -1.43862 0.00001 0.00000 -0.00283 -0.00283 -1.44145 D67 -3.14098 -0.00001 0.00000 -0.00070 -0.00069 3.14151 D68 -0.00036 0.00000 0.00000 -0.00022 -0.00021 -0.00057 D69 0.01884 0.00000 0.00000 -0.00010 -0.00010 0.01874 D70 -3.11404 0.00000 0.00000 -0.00029 -0.00029 -3.11433 D71 1.43703 0.00000 0.00000 -0.00281 -0.00282 1.43422 D72 1.69752 0.00000 0.00000 -0.00254 -0.00254 1.69498 D73 -0.01829 0.00000 0.00000 0.00044 0.00043 -0.01786 D74 3.12257 0.00000 0.00000 0.00079 0.00079 3.12336 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014050 0.001800 NO RMS Displacement 0.002948 0.001200 NO Predicted change in Energy=-1.404253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250609 0.074790 0.116446 2 6 0 -0.971172 -0.977643 0.836307 3 6 0 -1.827705 -0.668046 1.822360 4 6 0 -0.583985 1.364967 0.279650 5 1 0 0.556354 -0.239957 -0.540046 6 1 0 -0.777295 -2.003550 0.534330 7 1 0 -2.375769 -1.425071 2.377808 8 1 0 -0.072122 2.168906 -0.243088 9 6 0 -1.719443 1.785661 1.166021 10 1 0 -1.500027 2.762014 1.638174 11 1 0 -2.615450 1.952642 0.520106 12 6 0 -2.061593 0.751329 2.254876 13 1 0 -3.116516 0.885979 2.569715 14 1 0 -1.444018 0.941615 3.159376 15 6 0 -5.467366 0.984318 0.947815 16 6 0 -4.310973 0.240209 -0.884672 17 6 0 -4.830445 -0.841561 -0.277770 18 1 0 -6.472683 1.412411 0.850887 19 1 0 -3.696682 0.434307 -1.737205 20 1 0 -4.823471 -1.898230 -0.433838 21 1 0 -4.910547 1.230952 1.864358 22 8 0 -5.571642 -0.466119 0.854310 23 8 0 -4.671878 1.411853 -0.197637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464591 0.000000 3 C 2.439094 1.342311 0.000000 4 C 1.342510 2.438771 2.839002 0.000000 5 H 1.086846 2.184459 3.383483 2.132617 0.000000 6 H 2.184382 1.086860 2.132124 3.383658 2.458284 7 H 3.446687 2.132911 1.087191 3.923910 4.302988 8 H 2.132239 3.445889 3.923830 1.087003 2.507147 9 C 2.487200 2.881748 2.542278 1.500634 3.491854 10 H 3.331348 3.861051 3.450595 2.153245 4.240893 11 H 3.046596 3.374937 3.030579 2.128387 3.998969 12 C 2.882751 2.488112 1.502132 2.541927 3.955740 13 H 3.858754 3.328707 2.152805 3.447832 4.942501 14 H 3.381573 3.050212 2.127402 3.035079 4.368446 15 C 5.360315 4.906881 4.091732 4.943556 6.324380 16 C 4.185231 3.949582 3.784121 4.063393 4.903080 17 C 4.687218 4.019163 3.668393 4.817873 5.426631 18 H 6.406469 5.998266 5.181495 5.916530 7.353392 19 H 3.929465 4.005617 4.168784 3.823966 4.469467 20 H 5.010658 4.159441 3.946948 5.397292 5.630601 21 H 5.109494 4.631787 3.621032 4.609598 6.150750 22 O 5.399113 4.628855 3.872333 5.344140 6.288697 23 O 4.629688 4.524815 4.061489 4.115929 5.493644 6 7 8 9 10 6 H 0.000000 7 H 2.507623 0.000000 8 H 4.302445 5.009247 0.000000 9 C 3.955351 3.493993 2.201393 0.000000 10 H 4.944838 4.341159 2.435126 1.106498 0.000000 11 H 4.362393 3.862311 2.664161 1.117102 1.774635 12 C 3.492716 2.202393 3.493900 1.540297 2.176817 13 H 4.238411 2.434437 4.338905 2.175224 2.645811 14 H 4.001174 2.660867 3.868475 2.182141 2.372982 15 C 5.576298 4.172291 5.650678 3.838840 4.401884 16 C 4.419831 4.142698 4.700995 3.648258 4.541549 17 C 4.293921 3.663061 5.630786 4.320319 5.267663 18 H 6.648793 5.212245 6.537297 4.778275 5.212347 19 H 4.430106 4.704831 4.287033 3.763556 4.651526 20 H 4.161728 3.757723 6.257260 5.075982 6.087396 21 H 5.414310 3.707181 5.360171 3.313384 3.745257 22 O 5.044982 3.668002 6.196156 4.472931 5.254839 23 O 5.231494 4.466897 4.661861 3.273556 3.905608 11 12 13 14 15 11 H 0.000000 12 C 2.181590 0.000000 13 H 2.364262 1.109107 0.000000 14 H 3.059440 1.111633 1.774274 0.000000 15 C 3.042041 3.655405 2.857748 4.591314 0.000000 16 C 2.789377 3.895859 3.711675 5.006569 2.291059 17 C 3.653817 4.076536 3.745680 5.144083 2.289445 18 H 3.908902 4.676103 3.807277 5.553220 1.096960 19 H 2.927431 4.325590 4.369228 5.413720 3.262999 20 H 4.540328 4.677320 4.436986 5.691803 3.260774 21 H 2.755960 2.915319 1.958336 3.711821 1.100422 22 O 3.834210 3.970417 3.286096 4.932781 1.457184 23 O 2.244216 3.642074 3.217753 4.680785 1.458646 16 17 18 19 20 16 C 0.000000 17 C 1.344770 0.000000 18 H 3.009853 3.008521 0.000000 19 H 1.068569 2.245708 3.919323 0.000000 20 H 2.244734 1.068156 3.915452 2.899853 0.000000 21 H 2.982989 2.981684 1.870914 3.883216 3.883435 22 O 2.261027 1.404256 2.083450 3.322979 2.066404 23 O 1.405353 2.260406 2.083819 2.068059 3.321960 21 22 23 21 H 0.000000 22 O 2.082618 0.000000 23 O 2.083629 2.333012 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.630932 0.485649 -0.853227 2 6 0 -1.978851 1.415664 0.071375 3 6 0 -1.276091 0.957623 1.119291 4 6 0 -2.368258 -0.829715 -0.797093 5 1 0 -3.329360 0.910304 -1.569538 6 1 0 -2.093743 2.476848 -0.133449 7 1 0 -0.782715 1.620985 1.825346 8 1 0 -2.831894 -1.545041 -1.471576 9 6 0 -1.379647 -1.401136 0.176575 10 1 0 -1.695400 -2.411004 0.500307 11 1 0 -0.410350 -1.541234 -0.360782 12 6 0 -1.153148 -0.510446 1.412651 13 1 0 -0.156352 -0.731403 1.845888 14 1 0 -1.894533 -0.767237 2.200137 15 6 0 2.388754 -0.769631 0.546773 16 6 0 1.519703 0.227298 -1.324012 17 6 0 1.989120 1.208860 -0.533701 18 1 0 3.382301 -1.234420 0.534301 19 1 0 1.020952 0.158564 -2.266541 20 1 0 2.040457 2.275270 -0.566743 21 1 0 1.703906 -1.086723 1.347625 22 8 0 2.555482 0.675277 0.635254 23 8 0 1.742372 -1.029016 -0.734850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8381266 0.6964880 0.6691914 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.8260695643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001431 -0.000266 0.000333 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586158402277E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9984 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 0.000006688 -0.000021932 0.000002783 2 6 0.000014249 -0.000011143 0.000022397 3 6 -0.000035065 0.000071607 0.000031604 4 6 -0.000003482 0.000020031 -0.000006400 5 1 0.000000221 -0.000001692 -0.000001624 6 1 0.000002386 -0.000002071 0.000000700 7 1 0.000006969 0.000023890 -0.000036119 8 1 -0.000000161 0.000000934 -0.000001873 9 6 0.000009289 0.000003855 0.000000212 10 1 0.000000471 0.000000096 0.000003550 11 1 -0.000002679 -0.000000052 0.000001863 12 6 -0.000005752 -0.000065967 -0.000017531 13 1 0.000019978 -0.000022398 -0.000024760 14 1 -0.000007832 0.000001280 -0.000002305 15 6 0.000019811 0.000065065 -0.000020203 16 6 -0.000020778 0.000073593 0.000016242 17 6 0.000007703 -0.000110888 -0.000002786 18 1 0.000002215 0.000006354 -0.000002074 19 1 0.000002859 0.000002266 0.000008340 20 1 -0.000002124 -0.000014675 -0.000003303 21 1 0.000000592 0.000017678 0.000024669 22 8 -0.000009811 -0.000047774 -0.000001877 23 8 -0.000005747 0.000011944 0.000008496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110888 RMS 0.000025520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069780 RMS 0.000013542 Search for a saddle point. Step number 60 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 40 41 45 46 47 48 49 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00079 0.00004 0.00017 0.00086 0.00162 Eigenvalues --- 0.00587 0.00745 0.00886 0.00964 0.01348 Eigenvalues --- 0.01499 0.01618 0.01802 0.01903 0.02155 Eigenvalues --- 0.02437 0.02575 0.02696 0.03226 0.03338 Eigenvalues --- 0.03403 0.03777 0.03970 0.04737 0.05509 Eigenvalues --- 0.05638 0.05799 0.06317 0.07157 0.07704 Eigenvalues --- 0.08169 0.08715 0.09779 0.10435 0.10703 Eigenvalues --- 0.10978 0.13048 0.14318 0.14961 0.20780 Eigenvalues --- 0.22517 0.23244 0.23582 0.23957 0.24331 Eigenvalues --- 0.24741 0.24994 0.25267 0.25710 0.26465 Eigenvalues --- 0.27331 0.27382 0.28053 0.31445 0.31674 Eigenvalues --- 0.32905 0.34884 0.38384 0.39732 0.42015 Eigenvalues --- 0.64268 0.65004 0.71295 Eigenvectors required to have negative eigenvalues: R18 A46 R12 D62 D66 1 0.79649 -0.23339 -0.21863 -0.14604 -0.14005 D61 D65 A42 A40 R8 1 -0.14002 -0.13403 0.13161 0.13060 -0.12711 RFO step: Lambda0=3.638892890D-08 Lambda=-1.18059499D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01650741 RMS(Int)= 0.00014316 Iteration 2 RMS(Cart)= 0.00017863 RMS(Int)= 0.00003457 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76768 -0.00001 0.00000 0.00004 0.00004 2.76772 R2 2.53698 0.00001 0.00000 0.00013 0.00013 2.53710 R3 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05383 R4 2.53660 0.00000 0.00000 -0.00002 -0.00002 2.53658 R5 2.05387 0.00000 0.00000 0.00002 0.00002 2.05388 R6 2.05449 -0.00003 0.00000 -0.00041 -0.00040 2.05409 R7 2.83862 -0.00007 0.00000 -0.00075 -0.00072 2.83790 R8 6.93226 0.00001 0.00000 0.04965 0.04959 6.98185 R9 2.05414 0.00000 0.00000 0.00000 0.00000 2.05413 R10 2.83579 0.00000 0.00000 0.00010 0.00010 2.83589 R11 6.92218 -0.00002 0.00000 0.02524 0.02519 6.94737 R12 7.10107 0.00000 0.00000 0.04444 0.04450 7.14557 R13 2.09098 0.00000 0.00000 -0.00003 -0.00003 2.09095 R14 2.11102 0.00000 0.00000 0.00008 0.00008 2.11110 R15 2.91074 0.00001 0.00000 -0.00001 -0.00001 2.91073 R16 2.09591 -0.00002 0.00000 -0.00058 -0.00054 2.09537 R17 2.10068 -0.00001 0.00000 0.00012 0.00012 2.10080 R18 3.70072 0.00000 0.00000 0.02522 0.02526 3.72598 R19 2.07295 0.00000 0.00000 0.00002 0.00002 2.07297 R20 2.07950 0.00001 0.00000 -0.00003 -0.00001 2.07949 R21 2.75368 0.00007 0.00000 0.00062 0.00061 2.75429 R22 2.75644 -0.00002 0.00000 -0.00041 -0.00039 2.75605 R23 2.54125 0.00006 0.00000 0.00028 0.00027 2.54152 R24 2.01930 0.00000 0.00000 0.00012 0.00012 2.01942 R25 2.65573 0.00001 0.00000 -0.00025 -0.00025 2.65548 R26 2.01852 0.00001 0.00000 -0.00004 -0.00003 2.01849 R27 2.65366 0.00001 0.00000 0.00025 0.00022 2.65388 A1 2.10441 -0.00001 0.00000 -0.00008 -0.00008 2.10433 A2 2.04214 0.00000 0.00000 0.00005 0.00005 2.04219 A3 2.13662 0.00001 0.00000 0.00004 0.00004 2.13666 A4 2.10512 0.00001 0.00000 -0.00017 -0.00016 2.10496 A5 2.04200 0.00000 0.00000 0.00004 0.00004 2.04204 A6 2.13606 0.00000 0.00000 0.00013 0.00012 2.13618 A7 2.13694 -0.00001 0.00000 -0.00030 -0.00033 2.13661 A8 2.12799 0.00000 0.00000 0.00006 0.00006 2.12805 A9 1.66178 0.00001 0.00000 0.01397 0.01400 1.67577 A10 2.01790 0.00000 0.00000 0.00022 0.00026 2.01815 A11 1.65297 0.00000 0.00000 -0.00350 -0.00354 1.64943 A12 2.13574 0.00001 0.00000 0.00000 0.00000 2.13574 A13 2.12835 -0.00001 0.00000 -0.00003 -0.00003 2.12832 A14 2.01863 0.00001 0.00000 0.00003 0.00003 2.01866 A15 1.60457 0.00002 0.00000 0.01588 0.01583 1.62040 A16 1.92770 0.00000 0.00000 0.00007 0.00007 1.92777 A17 1.88313 0.00001 0.00000 0.00010 0.00010 1.88322 A18 1.97945 0.00000 0.00000 -0.00024 -0.00023 1.97922 A19 1.84822 0.00000 0.00000 0.00019 0.00019 1.84841 A20 1.91233 0.00000 0.00000 0.00001 0.00000 1.91233 A21 1.90811 -0.00001 0.00000 -0.00010 -0.00010 1.90800 A22 1.97837 0.00001 0.00000 -0.00019 -0.00021 1.97817 A23 1.92255 0.00001 0.00000 -0.00015 -0.00015 1.92241 A24 1.88549 0.00000 0.00000 0.00000 0.00002 1.88551 A25 1.90755 -0.00001 0.00000 0.00110 0.00110 1.90865 A26 1.91435 0.00000 0.00000 -0.00023 -0.00023 1.91412 A27 1.85111 0.00000 0.00000 -0.00059 -0.00058 1.85053 A28 2.48240 0.00003 0.00000 0.00487 0.00486 2.48726 A29 2.03741 0.00000 0.00000 -0.00029 -0.00023 2.03718 A30 1.89357 0.00001 0.00000 -0.00012 -0.00010 1.89346 A31 1.89234 -0.00001 0.00000 -0.00004 -0.00004 1.89229 A32 1.88888 -0.00001 0.00000 0.00028 0.00019 1.88906 A33 1.88853 0.00000 0.00000 0.00030 0.00030 1.88883 A34 1.85499 0.00001 0.00000 -0.00013 -0.00010 1.85489 A35 2.38656 -0.00001 0.00000 -0.00021 -0.00020 2.38636 A36 1.92924 0.00003 0.00000 0.00058 0.00055 1.92979 A37 1.96734 -0.00002 0.00000 -0.00037 -0.00035 1.96699 A38 1.47477 -0.00001 0.00000 -0.02379 -0.02379 1.45099 A39 1.69622 0.00000 0.00000 0.01387 0.01388 1.71010 A40 1.52865 0.00000 0.00000 0.01318 0.01311 1.54176 A41 1.76854 -0.00001 0.00000 -0.02450 -0.02457 1.74398 A42 1.38151 0.00000 0.00000 0.01865 0.01864 1.40015 A43 2.38520 0.00003 0.00000 0.00068 0.00072 2.38592 A44 1.93120 -0.00004 0.00000 -0.00071 -0.00065 1.93055 A45 1.96679 0.00001 0.00000 0.00003 -0.00007 1.96671 A46 2.38048 -0.00002 0.00000 -0.00662 -0.00676 2.37372 A47 1.85468 0.00001 0.00000 0.00025 0.00021 1.85488 A48 1.85417 0.00000 0.00000 -0.00001 -0.00003 1.85414 D1 -0.18406 0.00000 0.00000 0.00003 0.00002 -0.18404 D2 2.95826 0.00000 0.00000 -0.00056 -0.00057 2.95769 D3 2.95210 0.00000 0.00000 0.00056 0.00055 2.95265 D4 -0.18877 0.00000 0.00000 -0.00003 -0.00004 -0.18880 D5 -3.13666 0.00000 0.00000 0.00080 0.00081 -3.13585 D6 -0.02927 0.00000 0.00000 0.00093 0.00093 -0.02834 D7 0.01067 0.00000 0.00000 0.00024 0.00024 0.01091 D8 3.11806 0.00000 0.00000 0.00037 0.00037 3.11842 D9 -3.13849 0.00000 0.00000 -0.00104 -0.00106 -3.13954 D10 -0.02699 -0.00001 0.00000 -0.00176 -0.00175 -0.02874 D11 1.69838 0.00001 0.00000 0.00309 0.00308 1.70146 D12 0.00234 0.00000 0.00000 -0.00042 -0.00043 0.00191 D13 3.11384 -0.00001 0.00000 -0.00114 -0.00113 3.11271 D14 -1.44398 0.00001 0.00000 0.00371 0.00370 -1.44028 D15 -1.35434 -0.00001 0.00000 -0.01472 -0.01477 -1.36911 D16 1.81558 0.00000 0.00000 -0.01404 -0.01412 1.80146 D17 0.40633 0.00000 0.00000 0.00239 0.00238 0.40872 D18 2.54976 0.00001 0.00000 0.00357 0.00356 2.55332 D19 -1.71880 0.00000 0.00000 0.00280 0.00279 -1.71601 D20 -2.76343 0.00000 0.00000 0.00171 0.00172 -2.76170 D21 -0.62000 0.00000 0.00000 0.00289 0.00290 -0.61710 D22 1.39462 0.00000 0.00000 0.00212 0.00214 1.39676 D23 -1.32386 -0.00001 0.00000 -0.01203 -0.01204 -1.33590 D24 0.81957 -0.00001 0.00000 -0.01085 -0.01087 0.80870 D25 2.83419 -0.00001 0.00000 -0.01162 -0.01163 2.82256 D26 -1.17326 -0.00004 0.00000 0.01733 0.01730 -1.15596 D27 1.20759 -0.00001 0.00000 0.01597 0.01590 1.22349 D28 -3.11089 0.00000 0.00000 0.01766 0.01776 -3.09313 D29 0.96835 -0.00003 0.00000 0.01901 0.01899 0.98734 D30 -2.93399 -0.00001 0.00000 0.01765 0.01759 -2.91640 D31 -0.96928 0.00000 0.00000 0.01935 0.01945 -0.94983 D32 2.56322 -0.00001 0.00000 -0.00035 -0.00035 2.56287 D33 -1.70738 -0.00001 0.00000 -0.00004 -0.00003 -1.70741 D34 0.40886 -0.00001 0.00000 -0.00025 -0.00024 0.40863 D35 -0.61043 0.00000 0.00000 -0.00023 -0.00023 -0.61066 D36 1.40216 0.00000 0.00000 0.00009 0.00009 1.40225 D37 -2.76478 0.00000 0.00000 -0.00012 -0.00012 -2.76490 D38 2.22699 0.00000 0.00000 0.02086 0.02086 2.24785 D39 -0.56778 0.00000 0.00000 -0.00132 -0.00132 -0.56910 D40 -2.71948 -0.00001 0.00000 -0.00181 -0.00181 -2.72129 D41 1.54114 0.00000 0.00000 -0.00161 -0.00160 1.53954 D42 -2.73053 0.00000 0.00000 -0.00125 -0.00125 -2.73178 D43 1.40096 -0.00001 0.00000 -0.00174 -0.00174 1.39922 D44 -0.62161 0.00000 0.00000 -0.00154 -0.00153 -0.62314 D45 1.53438 0.00000 0.00000 -0.00142 -0.00142 1.53296 D46 -0.61731 -0.00001 0.00000 -0.00191 -0.00191 -0.61922 D47 -2.63988 0.00000 0.00000 -0.00171 -0.00170 -2.64158 D48 -1.45404 -0.00002 0.00000 -0.01149 -0.01144 -1.46548 D49 0.73041 -0.00001 0.00000 -0.01107 -0.01103 0.71937 D50 2.79295 -0.00001 0.00000 -0.01109 -0.01106 2.78189 D51 0.57409 0.00000 0.00000 0.00311 0.00317 0.57726 D52 -3.06975 0.00000 0.00000 0.02648 0.02645 -3.04329 D53 1.07248 0.00000 0.00000 0.02662 0.02660 1.09908 D54 -0.93070 0.00000 0.00000 0.02647 0.02647 -0.90423 D55 2.06021 0.00000 0.00000 0.00013 0.00015 2.06036 D56 -1.99670 0.00000 0.00000 -0.00012 -0.00008 -1.99678 D57 0.02840 0.00000 0.00000 0.00030 0.00031 0.02870 D58 -2.06136 -0.00001 0.00000 -0.00080 -0.00084 -2.06220 D59 1.99661 -0.00001 0.00000 -0.00062 -0.00072 1.99589 D60 -0.02872 0.00000 0.00000 -0.00102 -0.00103 -0.02975 D61 1.64037 0.00000 0.00000 -0.00653 -0.00652 1.63385 D62 1.68867 0.00000 0.00000 -0.01280 -0.01275 1.67593 D63 -0.01155 0.00000 0.00000 -0.00164 -0.00163 -0.01318 D64 3.12954 0.00000 0.00000 -0.00144 -0.00149 3.12805 D65 -1.48975 0.00000 0.00000 -0.00640 -0.00633 -1.49608 D66 -1.44145 0.00001 0.00000 -0.01267 -0.01256 -1.45401 D67 3.14151 0.00000 0.00000 -0.00150 -0.00144 3.14007 D68 -0.00057 0.00000 0.00000 -0.00131 -0.00130 -0.00188 D69 0.01874 0.00000 0.00000 0.00145 0.00145 0.02019 D70 -3.11433 0.00000 0.00000 0.00155 0.00159 -3.11274 D71 1.43422 -0.00001 0.00000 -0.01978 -0.01981 1.41441 D72 1.69498 -0.00001 0.00000 -0.01911 -0.01915 1.67584 D73 -0.01786 0.00000 0.00000 0.00060 0.00059 -0.01727 D74 3.12336 0.00000 0.00000 0.00074 0.00070 3.12406 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.096431 0.001800 NO RMS Displacement 0.016597 0.001200 NO Predicted change in Energy=-5.693613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236008 0.085316 0.118287 2 6 0 -0.955448 -0.972645 0.831176 3 6 0 -1.817774 -0.669866 1.814280 4 6 0 -0.575662 1.373540 0.284493 5 1 0 0.574958 -0.223743 -0.535962 6 1 0 -0.756300 -1.996665 0.526206 7 1 0 -2.365731 -1.431042 2.363717 8 1 0 -0.065327 2.181439 -0.233608 9 6 0 -1.716276 1.786303 1.168058 10 1 0 -1.502838 2.761852 1.644553 11 1 0 -2.610701 1.951547 0.519434 12 6 0 -2.057838 0.746514 2.251880 13 1 0 -3.113556 0.875633 2.565372 14 1 0 -1.443085 0.935413 3.158668 15 6 0 -5.474445 0.993015 0.942815 16 6 0 -4.315491 0.221244 -0.876195 17 6 0 -4.861747 -0.848954 -0.271984 18 1 0 -6.470439 1.440048 0.835596 19 1 0 -3.688619 0.401147 -1.722739 20 1 0 -4.874500 -1.905957 -0.425290 21 1 0 -4.921494 1.231683 1.863795 22 8 0 -5.605902 -0.455721 0.852230 23 8 0 -4.660814 1.401674 -0.196501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464612 0.000000 3 C 2.438992 1.342303 0.000000 4 C 1.342576 2.438788 2.838767 0.000000 5 H 1.086842 2.184506 3.383465 2.132694 0.000000 6 H 2.184433 1.086869 2.132196 3.383687 2.458394 7 H 3.446305 2.132535 1.086980 3.923416 4.302715 8 H 2.132298 3.445915 3.923628 1.087001 2.507246 9 C 2.487282 2.881691 2.541786 1.500686 3.491951 10 H 3.331395 3.861048 3.450316 2.153330 4.240951 11 H 3.046786 3.374603 3.029383 2.128538 3.999272 12 C 2.882441 2.487805 1.501751 2.541774 3.955386 13 H 3.859160 3.328814 2.152152 3.448366 4.942878 14 H 3.379884 3.048884 2.127132 3.034016 4.366512 15 C 5.380054 4.929261 4.110458 4.957445 6.345279 16 C 4.201149 3.953527 3.777740 4.081826 4.922425 17 C 4.735254 4.060964 3.694637 4.860008 5.478899 18 H 6.420122 6.019654 5.201620 5.920856 7.367971 19 H 3.925513 3.984974 4.142178 3.829495 4.469566 20 H 5.077032 4.220041 3.985871 5.453339 5.704270 21 H 5.129789 4.653481 3.640249 4.626075 6.171554 22 O 5.446757 4.679143 3.914245 5.382550 6.339080 23 O 4.627181 4.519209 4.051839 4.113468 5.492771 6 7 8 9 10 6 H 0.000000 7 H 2.507318 0.000000 8 H 4.302478 5.008789 0.000000 9 C 3.955297 3.493237 2.201461 0.000000 10 H 4.944847 4.340753 2.435325 1.106481 0.000000 11 H 4.362021 3.860478 2.664367 1.117146 1.774781 12 C 3.492418 2.202057 3.493817 1.540291 2.176800 13 H 4.238508 2.433240 4.339484 2.175822 2.645778 14 H 3.999826 2.661452 3.867600 2.182012 2.373182 15 C 5.601128 4.190360 5.661703 3.847581 4.403962 16 C 4.421955 4.126577 4.724317 3.658456 4.551909 17 C 4.336939 3.676390 5.673658 4.348827 5.290870 18 H 6.675186 5.237074 6.535925 4.778336 5.203714 19 H 4.405196 4.669698 4.302928 3.763709 4.657169 20 H 4.227664 3.781273 6.314404 5.113309 6.118889 21 H 5.436931 3.724507 5.374336 3.326421 3.751892 22 O 5.098965 3.706016 6.231503 4.500624 5.274058 23 O 5.226495 4.454930 4.661321 3.268068 3.900305 11 12 13 14 15 11 H 0.000000 12 C 2.181542 0.000000 13 H 2.365653 1.108824 0.000000 14 H 3.059641 1.111696 1.773710 0.000000 15 C 3.049436 3.667099 2.867100 4.600563 0.000000 16 C 2.801435 3.893296 3.703681 5.004085 2.290765 17 C 3.679179 4.096012 3.752461 5.161452 2.289976 18 H 3.906298 4.685925 3.818292 5.561079 1.096968 19 H 2.931380 4.310026 4.352440 5.399629 3.262616 20 H 4.571392 4.704936 4.447721 5.717757 3.261240 21 H 2.768622 2.930277 1.971705 3.723412 1.100418 22 O 3.857061 3.999144 3.304413 4.958221 1.457506 23 O 2.240064 3.633083 3.209154 4.672080 1.458437 16 17 18 19 20 16 C 0.000000 17 C 1.344913 0.000000 18 H 3.009903 3.009013 0.000000 19 H 1.068631 2.245812 3.919556 0.000000 20 H 2.245170 1.068139 3.915687 2.900417 0.000000 21 H 2.982578 2.982310 1.870786 3.882396 3.884186 22 O 2.260729 1.404371 2.083661 3.322750 2.066444 23 O 1.405221 2.260841 2.083612 2.067757 3.322413 21 22 23 21 H 0.000000 22 O 2.083030 0.000000 23 O 2.083667 2.333013 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.647638 0.492180 -0.844053 2 6 0 -1.991008 1.416920 0.082652 3 6 0 -1.280955 0.952664 1.122877 4 6 0 -2.382629 -0.823189 -0.798388 5 1 0 -3.350852 0.920635 -1.553377 6 1 0 -2.108256 2.479298 -0.114549 7 1 0 -0.783403 1.611986 1.829462 8 1 0 -2.848921 -1.534610 -1.475162 9 6 0 -1.387806 -1.399700 0.165987 10 1 0 -1.700331 -2.412108 0.484824 11 1 0 -0.421159 -1.534650 -0.377517 12 6 0 -1.155948 -0.516735 1.406596 13 1 0 -0.157694 -0.739422 1.834837 14 1 0 -1.893865 -0.778849 2.195673 15 6 0 2.393890 -0.790274 0.528279 16 6 0 1.520430 0.254761 -1.313615 17 6 0 2.020668 1.213995 -0.514602 18 1 0 3.377544 -1.274692 0.495090 19 1 0 1.006803 0.211429 -2.249714 20 1 0 2.094083 2.279479 -0.531164 21 1 0 1.713366 -1.106775 1.333037 22 8 0 2.591285 0.649640 0.637855 23 8 0 1.726048 -1.015322 -0.748584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8463982 0.6904275 0.6629490 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4770913851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005632 -0.000863 0.001460 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586151737141E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9984 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 -0.000014332 0.000038224 0.000001067 2 6 0.000038047 0.000009939 -0.000056153 3 6 0.000076394 -0.000143005 -0.000027398 4 6 0.000007613 -0.000037645 0.000016623 5 1 -0.000001855 0.000003238 0.000001282 6 1 -0.000007982 0.000005896 -0.000005192 7 1 -0.000048422 -0.000054444 0.000041989 8 1 0.000000139 -0.000001945 0.000002963 9 6 -0.000023953 -0.000011210 -0.000016449 10 1 -0.000002578 0.000000113 -0.000007048 11 1 -0.000004852 -0.000013127 0.000002603 12 6 0.000027188 0.000099617 0.000071975 13 1 -0.000057637 0.000068388 -0.000054754 14 1 0.000012481 0.000000252 0.000000475 15 6 -0.000029721 -0.000117194 0.000056776 16 6 0.000005836 -0.000086840 -0.000060902 17 6 0.000046424 0.000215531 0.000070820 18 1 -0.000001242 -0.000004248 0.000000923 19 1 -0.000001901 -0.000005821 -0.000007392 20 1 0.000016212 0.000013449 -0.000020208 21 1 -0.000047937 -0.000008869 -0.000046288 22 8 -0.000017643 0.000066524 0.000039733 23 8 0.000029721 -0.000036823 -0.000005443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215531 RMS 0.000049259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125993 RMS 0.000026209 Search for a saddle point. Step number 61 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 41 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00085 0.00008 0.00037 0.00085 0.00160 Eigenvalues --- 0.00586 0.00747 0.00886 0.00965 0.01345 Eigenvalues --- 0.01499 0.01617 0.01799 0.01900 0.02155 Eigenvalues --- 0.02435 0.02571 0.02694 0.03223 0.03338 Eigenvalues --- 0.03401 0.03773 0.03961 0.04733 0.05507 Eigenvalues --- 0.05625 0.05797 0.06315 0.07156 0.07704 Eigenvalues --- 0.08166 0.08713 0.09778 0.10435 0.10703 Eigenvalues --- 0.10979 0.12989 0.14318 0.14960 0.20778 Eigenvalues --- 0.22496 0.23231 0.23564 0.23951 0.24305 Eigenvalues --- 0.24739 0.24987 0.25264 0.25696 0.26465 Eigenvalues --- 0.27324 0.27381 0.28053 0.31438 0.31670 Eigenvalues --- 0.32877 0.34877 0.38384 0.39731 0.42014 Eigenvalues --- 0.64268 0.64996 0.71295 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 R12 1 0.79168 -0.24418 0.18361 -0.17903 -0.17595 D66 A40 D61 D65 D50 1 -0.17084 0.16881 -0.15638 -0.14818 -0.10307 RFO step: Lambda0=1.272394620D-06 Lambda=-2.96066253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01241786 RMS(Int)= 0.00008366 Iteration 2 RMS(Cart)= 0.00008924 RMS(Int)= 0.00002157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76772 0.00000 0.00000 -0.00004 -0.00004 2.76768 R2 2.53710 -0.00003 0.00000 -0.00008 -0.00008 2.53702 R3 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R4 2.53658 0.00005 0.00000 -0.00001 -0.00001 2.53657 R5 2.05388 -0.00001 0.00000 -0.00001 -0.00001 2.05388 R6 2.05409 0.00007 0.00000 0.00029 0.00030 2.05440 R7 2.83790 0.00013 0.00000 0.00046 0.00048 2.83838 R8 6.98185 -0.00002 0.00000 -0.03195 -0.03199 6.94986 R9 2.05413 0.00000 0.00000 0.00000 0.00000 2.05414 R10 2.83589 -0.00001 0.00000 -0.00007 -0.00007 2.83582 R11 6.94737 0.00002 0.00000 -0.01315 -0.01318 6.93419 R12 7.14557 -0.00002 0.00000 -0.02665 -0.02661 7.11896 R13 2.09095 0.00000 0.00000 0.00003 0.00003 2.09097 R14 2.11110 0.00000 0.00000 -0.00006 -0.00006 2.11104 R15 2.91073 -0.00002 0.00000 0.00003 0.00003 2.91076 R16 2.09537 0.00005 0.00000 0.00041 0.00043 2.09580 R17 2.10080 0.00001 0.00000 -0.00011 -0.00011 2.10069 R18 3.72598 0.00000 0.00000 -0.02639 -0.02637 3.69961 R19 2.07297 0.00000 0.00000 -0.00002 -0.00002 2.07295 R20 2.07949 -0.00007 0.00000 0.00009 0.00011 2.07959 R21 2.75429 -0.00011 0.00000 -0.00038 -0.00038 2.75390 R22 2.75605 0.00004 0.00000 0.00026 0.00027 2.75632 R23 2.54152 -0.00009 0.00000 -0.00015 -0.00016 2.54136 R24 2.01942 0.00000 0.00000 -0.00009 -0.00009 2.01933 R25 2.65548 -0.00002 0.00000 0.00017 0.00017 2.65565 R26 2.01849 0.00000 0.00000 -0.00001 -0.00001 2.01848 R27 2.65388 0.00003 0.00000 -0.00009 -0.00010 2.65377 A1 2.10433 0.00001 0.00000 0.00007 0.00007 2.10440 A2 2.04219 0.00000 0.00000 -0.00004 -0.00004 2.04214 A3 2.13666 -0.00001 0.00000 -0.00003 -0.00003 2.13663 A4 2.10496 -0.00001 0.00000 0.00011 0.00012 2.10508 A5 2.04204 0.00001 0.00000 -0.00002 -0.00002 2.04202 A6 2.13618 0.00001 0.00000 -0.00010 -0.00010 2.13609 A7 2.13661 0.00002 0.00000 0.00032 0.00030 2.13691 A8 2.12805 -0.00002 0.00000 0.00007 0.00006 2.12811 A9 1.67577 0.00001 0.00000 -0.00962 -0.00961 1.66617 A10 2.01815 -0.00001 0.00000 -0.00037 -0.00035 2.01781 A11 1.64943 -0.00005 0.00000 0.00124 0.00121 1.65064 A12 2.13574 -0.00001 0.00000 -0.00001 -0.00001 2.13573 A13 2.12832 0.00002 0.00000 0.00005 0.00005 2.12837 A14 2.01866 -0.00001 0.00000 -0.00004 -0.00004 2.01862 A15 1.62040 -0.00003 0.00000 -0.01215 -0.01218 1.60823 A16 1.92777 0.00000 0.00000 -0.00006 -0.00006 1.92771 A17 1.88322 0.00000 0.00000 -0.00008 -0.00009 1.88314 A18 1.97922 0.00001 0.00000 0.00024 0.00024 1.97946 A19 1.84841 0.00000 0.00000 -0.00017 -0.00017 1.84824 A20 1.91233 -0.00001 0.00000 0.00000 0.00000 1.91233 A21 1.90800 0.00000 0.00000 0.00004 0.00004 1.90805 A22 1.97817 -0.00002 0.00000 0.00023 0.00023 1.97840 A23 1.92241 0.00001 0.00000 0.00004 0.00003 1.92244 A24 1.88551 0.00001 0.00000 0.00000 0.00001 1.88552 A25 1.90865 -0.00002 0.00000 -0.00088 -0.00088 1.90777 A26 1.91412 0.00001 0.00000 0.00019 0.00018 1.91430 A27 1.85053 0.00001 0.00000 0.00045 0.00046 1.85099 A28 2.48726 0.00003 0.00000 -0.00192 -0.00192 2.48534 A29 2.03718 -0.00001 0.00000 0.00014 0.00017 2.03735 A30 1.89346 0.00000 0.00000 0.00005 0.00007 1.89353 A31 1.89229 0.00001 0.00000 0.00006 0.00006 1.89235 A32 1.88906 0.00003 0.00000 0.00006 -0.00001 1.88905 A33 1.88883 -0.00002 0.00000 -0.00036 -0.00035 1.88849 A34 1.85489 -0.00001 0.00000 0.00004 0.00005 1.85494 A35 2.38636 0.00002 0.00000 0.00008 0.00009 2.38645 A36 1.92979 -0.00005 0.00000 -0.00030 -0.00032 1.92947 A37 1.96699 0.00003 0.00000 0.00022 0.00023 1.96722 A38 1.45099 0.00002 0.00000 0.01819 0.01818 1.46917 A39 1.71010 -0.00002 0.00000 -0.00992 -0.00992 1.70018 A40 1.54176 0.00003 0.00000 -0.01092 -0.01095 1.53081 A41 1.74398 0.00003 0.00000 0.01858 0.01853 1.76251 A42 1.40015 0.00002 0.00000 -0.01505 -0.01505 1.38510 A43 2.38592 -0.00005 0.00000 -0.00049 -0.00047 2.38546 A44 1.93055 0.00006 0.00000 0.00034 0.00038 1.93093 A45 1.96671 -0.00002 0.00000 0.00015 0.00009 1.96680 A46 2.37372 -0.00001 0.00000 0.00622 0.00614 2.37986 A47 1.85488 -0.00003 0.00000 -0.00008 -0.00011 1.85477 A48 1.85414 0.00002 0.00000 0.00002 0.00001 1.85415 D1 -0.18404 -0.00001 0.00000 0.00006 0.00006 -0.18398 D2 2.95769 -0.00002 0.00000 0.00056 0.00055 2.95824 D3 2.95265 0.00000 0.00000 -0.00040 -0.00040 2.95225 D4 -0.18880 -0.00001 0.00000 0.00010 0.00009 -0.18871 D5 -3.13585 0.00002 0.00000 -0.00072 -0.00072 -3.13657 D6 -0.02834 0.00001 0.00000 -0.00080 -0.00080 -0.02914 D7 0.01091 0.00000 0.00000 -0.00023 -0.00023 0.01068 D8 3.11842 -0.00001 0.00000 -0.00031 -0.00032 3.11811 D9 -3.13954 -0.00001 0.00000 0.00095 0.00094 -3.13860 D10 -0.02874 0.00001 0.00000 0.00160 0.00161 -0.02713 D11 1.70146 -0.00004 0.00000 -0.00314 -0.00315 1.69831 D12 0.00191 0.00000 0.00000 0.00043 0.00042 0.00233 D13 3.11271 0.00002 0.00000 0.00108 0.00109 3.11380 D14 -1.44028 -0.00003 0.00000 -0.00366 -0.00367 -1.44395 D15 -1.36911 -0.00002 0.00000 0.00963 0.00960 -1.35951 D16 1.80146 -0.00004 0.00000 0.00901 0.00896 1.81042 D17 0.40872 0.00000 0.00000 -0.00238 -0.00238 0.40633 D18 2.55332 -0.00003 0.00000 -0.00333 -0.00334 2.54998 D19 -1.71601 -0.00001 0.00000 -0.00277 -0.00277 -1.71878 D20 -2.76170 0.00002 0.00000 -0.00176 -0.00174 -2.76345 D21 -0.61710 -0.00001 0.00000 -0.00271 -0.00270 -0.61980 D22 1.39676 0.00001 0.00000 -0.00214 -0.00213 1.39463 D23 -1.33590 0.00001 0.00000 0.00829 0.00829 -1.32761 D24 0.80870 -0.00002 0.00000 0.00734 0.00733 0.81603 D25 2.82256 0.00001 0.00000 0.00790 0.00790 2.83046 D26 -1.15596 0.00005 0.00000 -0.01333 -0.01336 -1.16932 D27 1.22349 0.00001 0.00000 -0.01215 -0.01219 1.21130 D28 -3.09313 -0.00001 0.00000 -0.01380 -0.01374 -3.10687 D29 0.98734 0.00003 0.00000 -0.01460 -0.01462 0.97272 D30 -2.91640 -0.00002 0.00000 -0.01342 -0.01346 -2.92986 D31 -0.94983 -0.00003 0.00000 -0.01507 -0.01500 -0.96484 D32 2.56287 0.00001 0.00000 0.00009 0.00009 2.56296 D33 -1.70741 0.00002 0.00000 -0.00019 -0.00019 -1.70760 D34 0.40863 0.00002 0.00000 -0.00004 -0.00004 0.40859 D35 -0.61066 0.00001 0.00000 0.00001 0.00001 -0.61065 D36 1.40225 0.00001 0.00000 -0.00027 -0.00027 1.40198 D37 -2.76490 0.00001 0.00000 -0.00012 -0.00012 -2.76502 D38 2.24785 -0.00002 0.00000 -0.01573 -0.01573 2.23212 D39 -0.56910 -0.00001 0.00000 0.00153 0.00153 -0.56757 D40 -2.72129 0.00000 0.00000 0.00198 0.00198 -2.71930 D41 1.53954 0.00000 0.00000 0.00182 0.00183 1.54137 D42 -2.73178 0.00000 0.00000 0.00144 0.00144 -2.73035 D43 1.39922 0.00001 0.00000 0.00188 0.00189 1.40111 D44 -0.62314 0.00000 0.00000 0.00173 0.00174 -0.62140 D45 1.53296 0.00000 0.00000 0.00161 0.00161 1.53457 D46 -0.61922 0.00001 0.00000 0.00206 0.00206 -0.61716 D47 -2.64158 0.00000 0.00000 0.00191 0.00191 -2.63967 D48 -1.46548 0.00003 0.00000 0.00640 0.00643 -1.45905 D49 0.71937 0.00000 0.00000 0.00611 0.00613 0.72551 D50 2.78189 0.00000 0.00000 0.00613 0.00615 2.78804 D51 0.57726 -0.00001 0.00000 -0.00061 -0.00058 0.57668 D52 -3.04329 0.00001 0.00000 -0.02015 -0.02018 -3.06348 D53 1.09908 0.00000 0.00000 -0.02037 -0.02039 1.07869 D54 -0.90423 0.00000 0.00000 -0.02026 -0.02027 -0.92449 D55 2.06036 0.00000 0.00000 0.00023 0.00024 2.06060 D56 -1.99678 0.00001 0.00000 0.00048 0.00049 -1.99629 D57 0.02870 -0.00001 0.00000 0.00011 0.00011 0.02882 D58 -2.06220 0.00001 0.00000 0.00034 0.00032 -2.06188 D59 1.99589 0.00003 0.00000 0.00036 0.00030 1.99619 D60 -0.02975 0.00001 0.00000 0.00045 0.00045 -0.02930 D61 1.63385 -0.00001 0.00000 0.00602 0.00602 1.63988 D62 1.67593 -0.00002 0.00000 0.01072 0.01075 1.68668 D63 -0.01318 0.00000 0.00000 0.00128 0.00129 -0.01190 D64 3.12805 0.00002 0.00000 0.00122 0.00119 3.12924 D65 -1.49608 -0.00002 0.00000 0.00580 0.00584 -1.49024 D66 -1.45401 -0.00003 0.00000 0.01051 0.01057 -1.44343 D67 3.14007 -0.00002 0.00000 0.00107 0.00111 3.14118 D68 -0.00188 0.00001 0.00000 0.00100 0.00101 -0.00087 D69 0.02019 -0.00001 0.00000 -0.00090 -0.00090 0.01929 D70 -3.11274 -0.00002 0.00000 -0.00105 -0.00103 -3.11377 D71 1.41441 0.00003 0.00000 0.01459 0.01456 1.42897 D72 1.67584 0.00003 0.00000 0.01389 0.01386 1.68970 D73 -0.01727 0.00000 0.00000 -0.00068 -0.00068 -0.01795 D74 3.12406 0.00002 0.00000 -0.00073 -0.00076 3.12331 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.068494 0.001800 NO RMS Displacement 0.012398 0.001200 NO Predicted change in Energy=-8.498798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245510 0.077301 0.117898 2 6 0 -0.965572 -0.976577 0.836147 3 6 0 -1.824348 -0.668683 1.820760 4 6 0 -0.581315 1.366884 0.281004 5 1 0 0.563050 -0.235877 -0.537377 6 1 0 -0.769512 -2.002065 0.534141 7 1 0 -2.372180 -1.426751 2.374914 8 1 0 -0.069940 2.171850 -0.240630 9 6 0 -1.718889 1.785410 1.165713 10 1 0 -1.501743 2.761846 1.638736 11 1 0 -2.614102 1.951338 0.518405 12 6 0 -2.061314 0.749992 2.253463 13 1 0 -3.116938 0.882594 2.566622 14 1 0 -1.445676 0.940913 3.159157 15 6 0 -5.468510 0.986448 0.947592 16 6 0 -4.314045 0.236252 -0.883504 17 6 0 -4.839810 -0.842979 -0.277371 18 1 0 -6.471485 1.419812 0.849873 19 1 0 -3.697552 0.427201 -1.735177 20 1 0 -4.838255 -1.899658 -0.433389 21 1 0 -4.911120 1.230262 1.864605 22 8 0 -5.580372 -0.463529 0.853863 23 8 0 -4.669903 1.409791 -0.197163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464592 0.000000 3 C 2.439049 1.342296 0.000000 4 C 1.342532 2.438780 2.838928 0.000000 5 H 1.086846 2.184465 3.383459 2.132641 0.000000 6 H 2.184400 1.086864 2.132130 3.383684 2.458311 7 H 3.446595 2.132840 1.087140 3.923780 4.302928 8 H 2.132253 3.445896 3.923762 1.087004 2.507167 9 C 2.487247 2.881782 2.542200 1.500650 3.491899 10 H 3.331343 3.861015 3.450469 2.153264 4.240894 11 H 3.046744 3.375099 3.030569 2.128420 3.999109 12 C 2.882758 2.488066 1.502006 2.541957 3.955756 13 H 3.858736 3.328579 2.152571 3.447894 4.942479 14 H 3.381638 3.050187 2.127322 3.035183 4.368543 15 C 5.366067 4.913486 4.096560 4.947095 6.330792 16 C 4.192976 3.954797 3.785570 4.070341 4.912103 17 C 4.702206 4.033298 3.677709 4.830120 5.443075 18 H 6.410998 6.004827 5.186552 5.917814 7.358699 19 H 3.933562 4.005747 4.165878 3.828697 4.475167 20 H 5.030466 4.178693 3.959814 5.413150 5.652704 21 H 5.113533 4.636293 3.624372 4.612339 6.155129 22 O 5.412476 4.643266 3.883902 5.354359 6.303095 23 O 4.631419 4.525986 4.060696 4.116678 5.496158 6 7 8 9 10 6 H 0.000000 7 H 2.507584 0.000000 8 H 4.302469 5.009123 0.000000 9 C 3.955397 3.493842 2.201402 0.000000 10 H 4.944810 4.340963 2.435195 1.106495 0.000000 11 H 4.362586 3.862206 2.664117 1.117115 1.774657 12 C 3.492655 2.202180 3.493959 1.540307 2.176824 13 H 4.238237 2.434028 4.339014 2.175354 2.646018 14 H 4.001128 2.660691 3.868644 2.182118 2.372892 15 C 5.584151 4.177085 5.653460 3.839997 4.400563 16 C 4.425324 4.141703 4.708742 3.651577 4.544156 17 C 4.309218 3.669415 5.642890 4.327940 5.273416 18 H 6.657434 5.218523 6.537166 4.777090 5.207849 19 H 4.429961 4.699638 4.293838 3.764970 4.653540 20 H 4.183452 3.767192 6.273050 5.085990 6.095541 21 H 5.419501 3.710303 5.362427 3.314661 3.744411 22 O 5.060997 3.678844 6.205482 4.479512 5.258734 23 O 5.233413 4.465543 4.662862 3.272155 3.903307 11 12 13 14 15 11 H 0.000000 12 C 2.181566 0.000000 13 H 2.364371 1.109052 0.000000 14 H 3.059370 1.111639 1.774152 0.000000 15 C 3.043495 3.656528 2.856910 4.590892 0.000000 16 C 2.792252 3.896060 3.708665 5.006715 2.290960 17 C 3.659951 4.081999 3.746223 5.148994 2.289673 18 H 3.907914 4.676359 3.806418 5.551657 1.096956 19 H 2.928394 4.323276 4.364627 5.411963 3.262867 20 H 4.547849 4.685213 4.438911 5.699546 3.260972 21 H 2.758350 2.916036 1.957751 3.710645 1.100474 22 O 3.839645 3.976844 3.288480 4.937869 1.457303 23 O 2.243128 3.639455 3.213743 4.677645 1.458580 16 17 18 19 20 16 C 0.000000 17 C 1.344829 0.000000 18 H 3.009977 3.008865 0.000000 19 H 1.068584 2.245731 3.919498 0.000000 20 H 2.244885 1.068136 3.915748 2.900021 0.000000 21 H 2.982727 2.981858 1.870923 3.882793 3.883618 22 O 2.260912 1.404317 2.083524 3.322881 2.066452 23 O 1.405309 2.260592 2.083767 2.067955 3.322137 21 22 23 21 H 0.000000 22 O 2.082889 0.000000 23 O 2.083579 2.333011 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.636689 0.485601 -0.851233 2 6 0 -1.984043 1.415814 0.072774 3 6 0 -1.278620 0.957895 1.118931 4 6 0 -2.372171 -0.829477 -0.796522 5 1 0 -3.336994 0.909850 -1.565949 6 1 0 -2.100688 2.477000 -0.131069 7 1 0 -0.784679 1.621350 1.824426 8 1 0 -2.836104 -1.544924 -1.470672 9 6 0 -1.381057 -1.400325 0.174959 10 1 0 -1.695033 -2.410735 0.498719 11 1 0 -0.412591 -1.538980 -0.364294 12 6 0 -1.153205 -0.510071 1.411112 13 1 0 -0.155353 -0.729845 1.842373 14 1 0 -1.892676 -0.768341 2.199923 15 6 0 2.389366 -0.773499 0.544515 16 6 0 1.522002 0.231920 -1.322383 17 6 0 1.998426 1.209538 -0.531278 18 1 0 3.380293 -1.243763 0.529393 19 1 0 1.020672 0.167718 -2.263881 20 1 0 2.055610 2.275692 -0.562273 21 1 0 1.704148 -1.088475 1.345956 22 8 0 2.564331 0.670404 0.635424 23 8 0 1.739337 -1.026768 -0.736412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8402117 0.6945862 0.6672837 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.7158152907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004951 0.000718 -0.001189 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586161143909E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9984 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 0.000000034 0.000003233 0.000003670 2 6 0.000028219 -0.000008182 -0.000000321 3 6 -0.000028878 0.000007809 0.000019477 4 6 -0.000001697 -0.000001739 0.000002278 5 1 -0.000000822 0.000000198 -0.000001326 6 1 0.000002113 -0.000000084 0.000000413 7 1 -0.000003366 -0.000006692 -0.000020934 8 1 -0.000000983 0.000000074 -0.000001478 9 6 0.000001675 -0.000004372 -0.000006984 10 1 0.000001106 -0.000000822 0.000001120 11 1 -0.000002132 -0.000001688 0.000002109 12 6 0.000018323 -0.000003696 0.000001838 13 1 -0.000015571 0.000005617 -0.000029411 14 1 -0.000000776 0.000002432 0.000000753 15 6 0.000005187 0.000001331 -0.000008866 16 6 -0.000011689 0.000004916 -0.000010325 17 6 0.000011838 0.000037864 0.000033039 18 1 0.000000144 0.000000499 -0.000001229 19 1 0.000000297 0.000000033 0.000001966 20 1 0.000000958 -0.000010556 -0.000008772 21 1 -0.000010204 -0.000008836 0.000008514 22 8 -0.000000110 -0.000007168 0.000014342 23 8 0.000006338 -0.000010170 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037864 RMS 0.000010870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023453 RMS 0.000005588 Search for a saddle point. Step number 62 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 40 41 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00081 0.00009 0.00037 0.00080 0.00158 Eigenvalues --- 0.00584 0.00746 0.00886 0.00965 0.01309 Eigenvalues --- 0.01496 0.01617 0.01784 0.01895 0.02155 Eigenvalues --- 0.02436 0.02567 0.02695 0.03213 0.03336 Eigenvalues --- 0.03403 0.03771 0.03966 0.04736 0.05508 Eigenvalues --- 0.05642 0.05797 0.06316 0.07156 0.07703 Eigenvalues --- 0.08167 0.08714 0.09775 0.10435 0.10703 Eigenvalues --- 0.10978 0.13025 0.14317 0.14961 0.20780 Eigenvalues --- 0.22513 0.23239 0.23578 0.23953 0.24317 Eigenvalues --- 0.24740 0.24989 0.25265 0.25703 0.26465 Eigenvalues --- 0.27326 0.27381 0.28053 0.31441 0.31673 Eigenvalues --- 0.32894 0.34881 0.38383 0.39730 0.42013 Eigenvalues --- 0.64263 0.64997 0.71295 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 D66 1 0.81217 -0.23601 0.17316 -0.17237 -0.16543 A40 D61 D65 R12 D50 1 0.15971 -0.15214 -0.14520 -0.13487 -0.11619 RFO step: Lambda0=5.013458484D-10 Lambda=-2.19914315D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141077 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76768 0.00000 0.00000 -0.00002 -0.00002 2.76766 R2 2.53702 0.00000 0.00000 -0.00002 -0.00002 2.53700 R3 2.05384 0.00000 0.00000 0.00000 0.00000 2.05385 R4 2.53657 0.00002 0.00000 0.00000 0.00000 2.53657 R5 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R6 2.05440 0.00000 0.00000 0.00001 0.00001 2.05440 R7 2.83838 -0.00001 0.00000 0.00007 0.00007 2.83845 R8 6.94986 0.00000 0.00000 0.00388 0.00388 6.95374 R9 2.05414 0.00000 0.00000 0.00001 0.00001 2.05415 R10 2.83582 0.00000 0.00000 -0.00003 -0.00003 2.83579 R11 6.93419 -0.00001 0.00000 0.00577 0.00577 6.93996 R12 7.11896 -0.00001 0.00000 0.00466 0.00466 7.12362 R13 2.09097 0.00000 0.00000 0.00002 0.00002 2.09099 R14 2.11104 0.00000 0.00000 -0.00001 -0.00001 2.11103 R15 2.91076 0.00000 0.00000 0.00002 0.00002 2.91078 R16 2.09580 0.00001 0.00000 0.00015 0.00015 2.09595 R17 2.10069 0.00000 0.00000 -0.00002 -0.00002 2.10067 R18 3.69961 -0.00001 0.00000 -0.00312 -0.00312 3.69649 R19 2.07295 0.00000 0.00000 0.00000 0.00000 2.07295 R20 2.07959 -0.00001 0.00000 -0.00001 -0.00001 2.07958 R21 2.75390 -0.00001 0.00000 -0.00010 -0.00010 2.75380 R22 2.75632 0.00000 0.00000 0.00005 0.00005 2.75637 R23 2.54136 0.00000 0.00000 -0.00005 -0.00005 2.54131 R24 2.01933 0.00000 0.00000 -0.00001 -0.00001 2.01932 R25 2.65565 -0.00001 0.00000 0.00003 0.00003 2.65568 R26 2.01848 0.00002 0.00000 0.00006 0.00006 2.01854 R27 2.65377 0.00000 0.00000 -0.00010 -0.00010 2.65367 A1 2.10440 0.00000 0.00000 0.00003 0.00003 2.10443 A2 2.04214 0.00000 0.00000 -0.00001 -0.00001 2.04213 A3 2.13663 0.00000 0.00000 -0.00002 -0.00002 2.13661 A4 2.10508 0.00000 0.00000 0.00003 0.00003 2.10510 A5 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04201 A6 2.13609 0.00000 0.00000 -0.00002 -0.00002 2.13607 A7 2.13691 0.00000 0.00000 -0.00014 -0.00014 2.13677 A8 2.12811 0.00000 0.00000 0.00010 0.00010 2.12820 A9 1.66617 0.00002 0.00000 0.00103 0.00103 1.66720 A10 2.01781 0.00001 0.00000 0.00004 0.00004 2.01785 A11 1.65064 -0.00001 0.00000 -0.00214 -0.00214 1.64850 A12 2.13573 0.00000 0.00000 -0.00003 -0.00003 2.13569 A13 2.12837 0.00000 0.00000 0.00008 0.00008 2.12846 A14 2.01862 0.00000 0.00000 -0.00005 -0.00005 2.01857 A15 1.60823 0.00001 0.00000 -0.00093 -0.00092 1.60730 A16 1.92771 0.00000 0.00000 -0.00007 -0.00007 1.92764 A17 1.88314 0.00000 0.00000 0.00000 0.00000 1.88314 A18 1.97946 0.00000 0.00000 0.00016 0.00016 1.97962 A19 1.84824 0.00000 0.00000 -0.00006 -0.00006 1.84818 A20 1.91233 0.00000 0.00000 -0.00004 -0.00004 1.91230 A21 1.90805 0.00000 0.00000 -0.00002 -0.00002 1.90803 A22 1.97840 0.00000 0.00000 0.00013 0.00013 1.97852 A23 1.92244 0.00000 0.00000 -0.00007 -0.00007 1.92237 A24 1.88552 0.00000 0.00000 0.00001 0.00001 1.88553 A25 1.90777 0.00000 0.00000 -0.00021 -0.00021 1.90756 A26 1.91430 0.00000 0.00000 0.00003 0.00003 1.91434 A27 1.85099 0.00000 0.00000 0.00012 0.00012 1.85111 A28 2.48534 0.00002 0.00000 0.00238 0.00238 2.48772 A29 2.03735 0.00000 0.00000 0.00005 0.00005 2.03740 A30 1.89353 0.00000 0.00000 0.00003 0.00003 1.89356 A31 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A32 1.88905 0.00000 0.00000 -0.00012 -0.00012 1.88893 A33 1.88849 0.00000 0.00000 0.00001 0.00001 1.88850 A34 1.85494 0.00000 0.00000 0.00003 0.00004 1.85497 A35 2.38645 0.00000 0.00000 0.00007 0.00007 2.38653 A36 1.92947 0.00000 0.00000 -0.00013 -0.00013 1.92933 A37 1.96722 0.00000 0.00000 0.00006 0.00006 1.96728 A38 1.46917 0.00001 0.00000 0.00083 0.00083 1.47000 A39 1.70018 0.00000 0.00000 -0.00059 -0.00059 1.69959 A40 1.53081 0.00000 0.00000 -0.00025 -0.00025 1.53056 A41 1.76251 0.00001 0.00000 0.00064 0.00064 1.76315 A42 1.38510 0.00000 0.00000 -0.00012 -0.00013 1.38497 A43 2.38546 -0.00001 0.00000 -0.00022 -0.00022 2.38523 A44 1.93093 0.00001 0.00000 0.00017 0.00017 1.93110 A45 1.96680 0.00000 0.00000 0.00006 0.00005 1.96685 A46 2.37986 -0.00001 0.00000 -0.00111 -0.00111 2.37875 A47 1.85477 -0.00001 0.00000 -0.00007 -0.00007 1.85470 A48 1.85415 0.00000 0.00000 0.00001 0.00001 1.85416 D1 -0.18398 0.00000 0.00000 0.00030 0.00030 -0.18369 D2 2.95824 0.00000 0.00000 0.00038 0.00038 2.95861 D3 2.95225 0.00000 0.00000 0.00025 0.00025 2.95250 D4 -0.18871 0.00000 0.00000 0.00033 0.00033 -0.18838 D5 -3.13657 0.00000 0.00000 -0.00009 -0.00009 -3.13665 D6 -0.02914 0.00000 0.00000 -0.00008 -0.00008 -0.02922 D7 0.01068 0.00000 0.00000 -0.00004 -0.00004 0.01064 D8 3.11811 0.00000 0.00000 -0.00003 -0.00003 3.11807 D9 -3.13860 0.00000 0.00000 0.00021 0.00021 -3.13839 D10 -0.02713 0.00000 0.00000 0.00023 0.00023 -0.02689 D11 1.69831 -0.00001 0.00000 -0.00163 -0.00163 1.69668 D12 0.00233 0.00000 0.00000 0.00013 0.00013 0.00246 D13 3.11380 0.00000 0.00000 0.00015 0.00015 3.11395 D14 -1.44395 0.00000 0.00000 -0.00172 -0.00172 -1.44566 D15 -1.35951 -0.00002 0.00000 -0.00204 -0.00204 -1.36155 D16 1.81042 -0.00001 0.00000 -0.00206 -0.00206 1.80837 D17 0.40633 0.00000 0.00000 -0.00089 -0.00089 0.40544 D18 2.54998 0.00000 0.00000 -0.00113 -0.00113 2.54885 D19 -1.71878 0.00000 0.00000 -0.00102 -0.00102 -1.71980 D20 -2.76345 0.00000 0.00000 -0.00088 -0.00088 -2.76433 D21 -0.61980 0.00000 0.00000 -0.00111 -0.00111 -0.62092 D22 1.39463 0.00000 0.00000 -0.00100 -0.00101 1.39362 D23 -1.32761 -0.00001 0.00000 -0.00076 -0.00076 -1.32838 D24 0.81603 -0.00001 0.00000 -0.00100 -0.00100 0.81503 D25 2.83046 -0.00001 0.00000 -0.00089 -0.00089 2.82957 D26 -1.16932 0.00000 0.00000 -0.00005 -0.00005 -1.16937 D27 1.21130 -0.00001 0.00000 -0.00020 -0.00020 1.21109 D28 -3.10687 -0.00001 0.00000 -0.00019 -0.00019 -3.10706 D29 0.97272 0.00000 0.00000 -0.00015 -0.00015 0.97257 D30 -2.92986 -0.00001 0.00000 -0.00030 -0.00030 -2.93015 D31 -0.96484 -0.00001 0.00000 -0.00028 -0.00028 -0.96512 D32 2.56296 0.00000 0.00000 -0.00055 -0.00055 2.56240 D33 -1.70760 0.00000 0.00000 -0.00066 -0.00066 -1.70826 D34 0.40859 0.00000 0.00000 -0.00057 -0.00058 0.40801 D35 -0.61065 0.00000 0.00000 -0.00055 -0.00055 -0.61120 D36 1.40198 0.00000 0.00000 -0.00066 -0.00066 1.40132 D37 -2.76502 0.00000 0.00000 -0.00057 -0.00057 -2.76559 D38 2.23212 0.00000 0.00000 -0.00008 -0.00008 2.23204 D39 -0.56757 0.00000 0.00000 0.00102 0.00102 -0.56655 D40 -2.71930 0.00000 0.00000 0.00118 0.00118 -2.71813 D41 1.54137 0.00000 0.00000 0.00114 0.00114 1.54251 D42 -2.73035 0.00000 0.00000 0.00102 0.00102 -2.72933 D43 1.40111 0.00000 0.00000 0.00117 0.00117 1.40228 D44 -0.62140 0.00000 0.00000 0.00113 0.00113 -0.62027 D45 1.53457 0.00000 0.00000 0.00112 0.00112 1.53569 D46 -0.61716 0.00000 0.00000 0.00128 0.00127 -0.61588 D47 -2.63967 0.00000 0.00000 0.00124 0.00124 -2.63844 D48 -1.45905 0.00000 0.00000 -0.00416 -0.00416 -1.46320 D49 0.72551 0.00000 0.00000 -0.00419 -0.00419 0.72132 D50 2.78804 -0.00001 0.00000 -0.00419 -0.00420 2.78384 D51 0.57668 0.00000 0.00000 0.00417 0.00417 0.58085 D52 -3.06348 0.00000 0.00000 -0.00139 -0.00139 -3.06487 D53 1.07869 0.00001 0.00000 -0.00137 -0.00136 1.07733 D54 -0.92449 0.00000 0.00000 -0.00135 -0.00135 -0.92584 D55 2.06060 0.00000 0.00000 -0.00017 -0.00017 2.06043 D56 -1.99629 0.00000 0.00000 -0.00018 -0.00017 -1.99646 D57 0.02882 0.00000 0.00000 -0.00020 -0.00020 0.02861 D58 -2.06188 0.00000 0.00000 0.00025 0.00025 -2.06163 D59 1.99619 0.00000 0.00000 0.00019 0.00019 1.99638 D60 -0.02930 0.00000 0.00000 0.00031 0.00031 -0.02900 D61 1.63988 0.00000 0.00000 0.00022 0.00022 1.64010 D62 1.68668 0.00000 0.00000 0.00014 0.00014 1.68681 D63 -0.01190 0.00000 0.00000 0.00019 0.00019 -0.01170 D64 3.12924 0.00000 0.00000 0.00025 0.00025 3.12949 D65 -1.49024 0.00000 0.00000 0.00015 0.00015 -1.49008 D66 -1.44343 0.00000 0.00000 0.00007 0.00007 -1.44336 D67 3.14118 -0.00001 0.00000 0.00013 0.00013 3.14130 D68 -0.00087 0.00000 0.00000 0.00018 0.00018 -0.00069 D69 0.01929 0.00000 0.00000 -0.00031 -0.00031 0.01898 D70 -3.11377 0.00000 0.00000 -0.00036 -0.00036 -3.11413 D71 1.42897 0.00001 0.00000 0.00080 0.00080 1.42977 D72 1.68970 0.00001 0.00000 0.00064 0.00064 1.69033 D73 -0.01795 0.00000 0.00000 0.00002 0.00002 -0.01793 D74 3.12331 0.00001 0.00000 0.00006 0.00006 3.12337 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006524 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-1.098110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244133 0.077017 0.118523 2 6 0 -0.963385 -0.977093 0.837221 3 6 0 -1.822905 -0.669430 1.821255 4 6 0 -0.581108 1.366389 0.280794 5 1 0 0.564874 -0.235814 -0.536369 6 1 0 -0.766060 -2.002595 0.536080 7 1 0 -2.369950 -1.427815 2.375758 8 1 0 -0.070259 2.171484 -0.241170 9 6 0 -1.719271 1.784539 1.164899 10 1 0 -1.502743 2.761185 1.637792 11 1 0 -2.614243 1.950009 0.517150 12 6 0 -2.061889 0.749305 2.252776 13 1 0 -3.118182 0.880999 2.564343 14 1 0 -1.447669 0.941409 3.159167 15 6 0 -5.468952 0.987086 0.948131 16 6 0 -4.315443 0.237564 -0.883895 17 6 0 -4.840545 -0.841811 -0.277503 18 1 0 -6.472088 1.420208 0.850985 19 1 0 -3.699727 0.428807 -1.736058 20 1 0 -4.838758 -1.898476 -0.433828 21 1 0 -4.911159 1.230801 1.864920 22 8 0 -5.580448 -0.462858 0.854264 23 8 0 -4.670995 1.410864 -0.196952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464581 0.000000 3 C 2.439057 1.342294 0.000000 4 C 1.342521 2.438781 2.838950 0.000000 5 H 1.086849 2.184450 3.383475 2.132623 0.000000 6 H 2.184387 1.086866 2.132118 3.383700 2.458261 7 H 3.446553 2.132761 1.087143 3.923825 4.302853 8 H 2.132229 3.445886 3.923793 1.087010 2.507113 9 C 2.487280 2.881899 2.542342 1.500635 3.491913 10 H 3.331221 3.860899 3.450402 2.153210 4.240757 11 H 3.047036 3.375753 3.031232 2.128407 3.999314 12 C 2.882923 2.488163 1.502042 2.542090 3.955967 13 H 3.858572 3.328454 2.152615 3.447745 4.942326 14 H 3.382482 3.050674 2.127348 3.035880 4.369573 15 C 5.367980 4.916343 4.098787 4.947750 6.332952 16 C 4.195971 3.959030 3.788565 4.071364 4.915521 17 C 4.704050 4.036494 3.679763 4.830181 5.445438 18 H 6.413118 6.007749 5.188729 5.918755 7.361113 19 H 3.937557 4.010722 4.169300 3.830475 4.479709 20 H 5.031724 4.181271 3.961228 5.412727 5.654574 21 H 5.114905 4.638521 3.626306 4.612719 6.156629 22 O 5.413781 4.645642 3.885469 5.354289 6.304791 23 O 4.634196 4.529704 4.063545 4.117936 5.499188 6 7 8 9 10 6 H 0.000000 7 H 2.507439 0.000000 8 H 4.302463 5.009175 0.000000 9 C 3.955554 3.494106 2.201362 0.000000 10 H 4.944701 4.341009 2.435212 1.106504 0.000000 11 H 4.363396 3.863133 2.663824 1.117111 1.774620 12 C 3.492731 2.202243 3.494131 1.540316 2.176812 13 H 4.238095 2.434345 4.338904 2.175265 2.646363 14 H 4.001541 2.660367 3.869448 2.182141 2.372593 15 C 5.587949 4.180153 5.653594 3.839666 4.399304 16 C 4.430887 4.145330 4.709005 3.651137 4.543000 17 C 4.314020 3.672469 5.642419 4.326730 5.271704 18 H 6.661344 5.221465 6.537631 4.777086 5.206887 19 H 4.436297 4.703443 4.294724 3.765072 4.652912 20 H 4.187892 3.769656 6.272183 5.084460 6.093689 21 H 5.422409 3.713076 5.362351 3.314333 3.743122 22 O 5.064619 3.681491 6.204990 4.478389 5.256999 23 O 5.238087 4.468975 4.663397 3.272147 3.902240 11 12 13 14 15 11 H 0.000000 12 C 2.181556 0.000000 13 H 2.363839 1.109131 0.000000 14 H 3.059154 1.111627 1.774283 0.000000 15 C 3.043407 3.656052 2.854736 4.589280 0.000000 16 C 2.790964 3.896036 3.706453 5.006584 2.291002 17 C 3.658163 4.081041 3.743087 5.148027 2.289528 18 H 3.908337 4.676001 3.804606 5.549932 1.096956 19 H 2.927333 4.323891 4.363041 5.412740 3.262929 20 H 4.545731 4.683972 4.435639 5.698601 3.260893 21 H 2.758544 2.915581 1.956098 3.708718 1.100469 22 O 3.838481 3.975604 3.285281 4.936031 1.457250 23 O 2.242955 3.639542 3.211968 4.676939 1.458609 16 17 18 19 20 16 C 0.000000 17 C 1.344803 0.000000 18 H 3.009913 3.008679 0.000000 19 H 1.068579 2.245734 3.919394 0.000000 20 H 2.244791 1.068167 3.915632 2.899904 0.000000 21 H 2.982848 2.981725 1.870946 3.883015 3.883537 22 O 2.260979 1.404264 2.083500 3.322942 2.066466 23 O 1.405326 2.260482 2.083793 2.068004 3.322045 21 22 23 21 H 0.000000 22 O 2.082751 0.000000 23 O 2.083607 2.333022 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.638428 0.481428 -0.852444 2 6 0 -1.987364 1.415202 0.069065 3 6 0 -1.280826 0.961303 1.116219 4 6 0 -2.371665 -0.833038 -0.794290 5 1 0 -3.339522 0.902579 -1.568221 6 1 0 -2.106152 2.475649 -0.137384 7 1 0 -0.788220 1.627622 1.819951 8 1 0 -2.834480 -1.551031 -1.466509 9 6 0 -1.379496 -1.399733 0.178521 10 1 0 -1.692119 -2.409591 0.505328 11 1 0 -0.411066 -1.538831 -0.360674 12 6 0 -1.152186 -0.505690 1.412049 13 1 0 -0.153280 -0.722351 1.842651 14 1 0 -1.890233 -0.763378 2.202364 15 6 0 2.390272 -0.770633 0.547458 16 6 0 1.523299 0.227739 -1.323451 17 6 0 1.998281 1.208304 -0.535175 18 1 0 3.381635 -1.240041 0.534446 19 1 0 1.022883 0.159971 -2.265179 20 1 0 2.054493 2.274429 -0.569805 21 1 0 1.704887 -1.083486 1.349580 22 8 0 2.563823 0.673673 0.633709 23 8 0 1.741159 -1.028778 -0.732992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8403414 0.6942139 0.6669280 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.6932232271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001574 0.000041 -0.000305 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586162901735E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 0.9984 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 0.000002673 -0.000003618 0.000002545 2 6 0.000029941 -0.000001743 0.000002996 3 6 -0.000034710 0.000030154 0.000021216 4 6 -0.000003164 0.000005553 0.000001829 5 1 -0.000000476 -0.000000226 -0.000001674 6 1 0.000002831 -0.000000751 0.000000789 7 1 -0.000011625 0.000003189 -0.000016108 8 1 -0.000000735 0.000000648 -0.000001516 9 6 0.000006230 -0.000003825 -0.000003288 10 1 0.000001330 -0.000000718 0.000001799 11 1 -0.000002111 -0.000000494 0.000001598 12 6 0.000000502 -0.000026950 -0.000011718 13 1 0.000010719 -0.000006986 -0.000025321 14 1 -0.000004749 0.000001841 -0.000000246 15 6 0.000009994 0.000033763 -0.000008625 16 6 -0.000016753 0.000039320 0.000006278 17 6 0.000016620 -0.000052444 -0.000001975 18 1 0.000000932 0.000003394 -0.000000739 19 1 0.000002402 0.000000214 0.000005719 20 1 -0.000003646 -0.000005652 0.000000001 21 1 -0.000000029 0.000004952 0.000015841 22 8 -0.000002846 -0.000022858 0.000008854 23 8 -0.000003331 0.000003236 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052444 RMS 0.000013701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033125 RMS 0.000007539 Search for a saddle point. Step number 63 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 40 41 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00107 0.00006 0.00039 0.00071 0.00160 Eigenvalues --- 0.00579 0.00747 0.00886 0.00965 0.01235 Eigenvalues --- 0.01490 0.01617 0.01755 0.01890 0.02153 Eigenvalues --- 0.02435 0.02548 0.02695 0.03199 0.03334 Eigenvalues --- 0.03403 0.03769 0.03971 0.04736 0.05509 Eigenvalues --- 0.05647 0.05798 0.06316 0.07157 0.07703 Eigenvalues --- 0.08167 0.08714 0.09768 0.10435 0.10703 Eigenvalues --- 0.10978 0.13024 0.14317 0.14960 0.20780 Eigenvalues --- 0.22514 0.23239 0.23578 0.23951 0.24312 Eigenvalues --- 0.24739 0.24986 0.25263 0.25700 0.26465 Eigenvalues --- 0.27323 0.27381 0.28053 0.31440 0.31674 Eigenvalues --- 0.32888 0.34879 0.38383 0.39729 0.42010 Eigenvalues --- 0.64251 0.64992 0.71294 Eigenvectors required to have negative eigenvalues: R18 R12 A46 D62 A42 1 0.84440 -0.20178 -0.18818 -0.15785 0.15758 A40 D66 D61 D65 R8 1 0.14925 -0.14800 -0.14141 -0.13156 -0.10822 RFO step: Lambda0=1.078224114D-07 Lambda=-8.08168891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01081415 RMS(Int)= 0.00006559 Iteration 2 RMS(Cart)= 0.00009553 RMS(Int)= 0.00003034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76766 0.00000 0.00000 -0.00005 -0.00006 2.76760 R2 2.53700 0.00000 0.00000 -0.00004 -0.00005 2.53695 R3 2.05385 0.00000 0.00000 0.00002 0.00002 2.05386 R4 2.53657 0.00002 0.00000 -0.00001 -0.00001 2.53655 R5 2.05388 0.00000 0.00000 0.00003 0.00003 2.05391 R6 2.05440 0.00000 0.00000 0.00007 0.00007 2.05447 R7 2.83845 -0.00003 0.00000 -0.00010 -0.00006 2.83839 R8 6.95374 0.00001 0.00000 0.03671 0.03671 6.99045 R9 2.05415 0.00000 0.00000 0.00004 0.00004 2.05420 R10 2.83579 0.00000 0.00000 -0.00009 -0.00009 2.83570 R11 6.93996 -0.00001 0.00000 0.03313 0.03309 6.97305 R12 7.12362 0.00000 0.00000 0.03175 0.03175 7.15537 R13 2.09099 0.00000 0.00000 0.00006 0.00006 2.09105 R14 2.11103 0.00000 0.00000 -0.00003 -0.00003 2.11100 R15 2.91078 0.00000 0.00000 0.00000 0.00001 2.91078 R16 2.09595 -0.00002 0.00000 -0.00025 -0.00021 2.09574 R17 2.10067 0.00000 0.00000 0.00002 0.00002 2.10069 R18 3.69649 -0.00001 0.00000 0.01589 0.01595 3.71244 R19 2.07295 0.00000 0.00000 0.00003 0.00003 2.07297 R20 2.07958 0.00000 0.00000 -0.00011 -0.00007 2.07951 R21 2.75380 0.00003 0.00000 0.00007 0.00002 2.75383 R22 2.75637 -0.00001 0.00000 -0.00005 -0.00003 2.75634 R23 2.54131 0.00003 0.00000 0.00001 0.00001 2.54132 R24 2.01932 0.00000 0.00000 0.00005 0.00005 2.01937 R25 2.65568 0.00000 0.00000 0.00000 0.00002 2.65570 R26 2.01854 0.00001 0.00000 -0.00012 -0.00012 2.01843 R27 2.65367 0.00001 0.00000 0.00019 0.00016 2.65383 A1 2.10443 0.00000 0.00000 0.00010 0.00010 2.10452 A2 2.04213 0.00000 0.00000 -0.00004 -0.00004 2.04210 A3 2.13661 0.00000 0.00000 -0.00006 -0.00006 2.13655 A4 2.10510 0.00000 0.00000 0.00012 0.00013 2.10523 A5 2.04201 0.00000 0.00000 -0.00007 -0.00008 2.04194 A6 2.13607 0.00000 0.00000 -0.00005 -0.00005 2.13602 A7 2.13677 0.00000 0.00000 0.00016 0.00014 2.13691 A8 2.12820 -0.00001 0.00000 0.00017 0.00017 2.12837 A9 1.66720 0.00002 0.00000 0.01155 0.01157 1.67877 A10 2.01785 0.00000 0.00000 -0.00033 -0.00032 2.01753 A11 1.64850 0.00000 0.00000 -0.01115 -0.01113 1.63737 A12 2.13569 0.00000 0.00000 -0.00012 -0.00012 2.13557 A13 2.12846 0.00000 0.00000 0.00028 0.00028 2.12874 A14 2.01857 0.00000 0.00000 -0.00015 -0.00016 2.01841 A15 1.60730 0.00001 0.00000 0.00374 0.00375 1.61105 A16 1.92764 0.00000 0.00000 -0.00027 -0.00029 1.92735 A17 1.88314 0.00000 0.00000 0.00017 0.00018 1.88332 A18 1.97962 0.00000 0.00000 0.00046 0.00047 1.98008 A19 1.84818 0.00000 0.00000 -0.00020 -0.00020 1.84798 A20 1.91230 0.00000 0.00000 -0.00013 -0.00013 1.91217 A21 1.90803 -0.00001 0.00000 -0.00006 -0.00007 1.90796 A22 1.97852 0.00000 0.00000 0.00057 0.00055 1.97907 A23 1.92237 0.00000 0.00000 -0.00028 -0.00016 1.92222 A24 1.88553 0.00000 0.00000 -0.00011 -0.00014 1.88539 A25 1.90756 0.00000 0.00000 -0.00007 -0.00016 1.90740 A26 1.91434 0.00000 0.00000 -0.00012 -0.00010 1.91424 A27 1.85111 0.00000 0.00000 -0.00004 -0.00003 1.85107 A28 2.48772 0.00003 0.00000 0.01138 0.01127 2.49899 A29 2.03740 0.00000 0.00000 -0.00030 -0.00029 2.03710 A30 1.89356 0.00000 0.00000 0.00005 0.00002 1.89358 A31 1.89235 0.00000 0.00000 -0.00005 -0.00004 1.89231 A32 1.88893 0.00000 0.00000 0.00013 0.00015 1.88909 A33 1.88850 0.00000 0.00000 0.00034 0.00031 1.88881 A34 1.85497 0.00000 0.00000 -0.00016 -0.00015 1.85482 A35 2.38653 -0.00001 0.00000 -0.00007 -0.00006 2.38647 A36 1.92933 0.00001 0.00000 0.00015 0.00012 1.92946 A37 1.96728 -0.00001 0.00000 -0.00007 -0.00006 1.96722 A38 1.47000 0.00000 0.00000 -0.00784 -0.00782 1.46217 A39 1.69959 0.00000 0.00000 0.00136 0.00137 1.70096 A40 1.53056 0.00000 0.00000 0.00837 0.00832 1.53888 A41 1.76315 0.00000 0.00000 -0.00884 -0.00883 1.75431 A42 1.38497 0.00000 0.00000 0.01157 0.01151 1.39648 A43 2.38523 0.00001 0.00000 0.00030 0.00031 2.38554 A44 1.93110 -0.00002 0.00000 -0.00028 -0.00025 1.93084 A45 1.96685 0.00000 0.00000 -0.00002 -0.00005 1.96680 A46 2.37875 -0.00001 0.00000 -0.01272 -0.01267 2.36608 A47 1.85470 0.00000 0.00000 0.00022 0.00022 1.85492 A48 1.85416 0.00000 0.00000 0.00008 0.00007 1.85423 D1 -0.18369 0.00000 0.00000 0.00121 0.00123 -0.18246 D2 2.95861 0.00000 0.00000 0.00121 0.00122 2.95983 D3 2.95250 0.00000 0.00000 0.00127 0.00128 2.95378 D4 -0.18838 0.00000 0.00000 0.00127 0.00127 -0.18711 D5 -3.13665 0.00000 0.00000 0.00002 0.00001 -3.13664 D6 -0.02922 0.00000 0.00000 0.00016 0.00016 -0.02906 D7 0.01064 0.00000 0.00000 -0.00004 -0.00004 0.01060 D8 3.11807 0.00000 0.00000 0.00010 0.00011 3.11818 D9 -3.13839 0.00000 0.00000 0.00022 0.00021 -3.13817 D10 -0.02689 -0.00001 0.00000 -0.00006 -0.00007 -0.02697 D11 1.69668 0.00000 0.00000 -0.00589 -0.00587 1.69081 D12 0.00246 0.00000 0.00000 0.00022 0.00022 0.00268 D13 3.11395 0.00000 0.00000 -0.00006 -0.00006 3.11389 D14 -1.44566 0.00000 0.00000 -0.00588 -0.00586 -1.45153 D15 -1.36155 -0.00001 0.00000 -0.01590 -0.01590 -1.37745 D16 1.80837 -0.00001 0.00000 -0.01565 -0.01564 1.79273 D17 0.40544 0.00000 0.00000 -0.00218 -0.00219 0.40326 D18 2.54885 0.00001 0.00000 -0.00206 -0.00212 2.54673 D19 -1.71980 0.00000 0.00000 -0.00232 -0.00232 -1.72212 D20 -2.76433 0.00000 0.00000 -0.00243 -0.00245 -2.76677 D21 -0.62092 0.00000 0.00000 -0.00232 -0.00238 -0.62330 D22 1.39362 0.00000 0.00000 -0.00257 -0.00258 1.39104 D23 -1.32838 -0.00001 0.00000 -0.00880 -0.00883 -1.33721 D24 0.81503 -0.00001 0.00000 -0.00868 -0.00876 0.80627 D25 2.82957 -0.00001 0.00000 -0.00894 -0.00897 2.82060 D26 -1.16937 -0.00002 0.00000 0.00880 0.00879 -1.16058 D27 1.21109 0.00000 0.00000 0.00845 0.00846 1.21955 D28 -3.10706 0.00000 0.00000 0.00947 0.00948 -3.09758 D29 0.97257 -0.00002 0.00000 0.00892 0.00884 0.98141 D30 -2.93015 -0.00001 0.00000 0.00857 0.00852 -2.92164 D31 -0.96512 0.00000 0.00000 0.00959 0.00953 -0.95558 D32 2.56240 0.00000 0.00000 -0.00247 -0.00248 2.55992 D33 -1.70826 0.00000 0.00000 -0.00276 -0.00277 -1.71103 D34 0.40801 0.00000 0.00000 -0.00242 -0.00244 0.40558 D35 -0.61120 0.00000 0.00000 -0.00234 -0.00234 -0.61354 D36 1.40132 0.00000 0.00000 -0.00263 -0.00263 1.39869 D37 -2.76559 0.00000 0.00000 -0.00229 -0.00229 -2.76788 D38 2.23204 0.00000 0.00000 0.00978 0.00979 2.24183 D39 -0.56655 0.00000 0.00000 0.00325 0.00328 -0.56328 D40 -2.71813 -0.00001 0.00000 0.00326 0.00321 -2.71491 D41 1.54251 0.00000 0.00000 0.00342 0.00340 1.54591 D42 -2.72933 0.00000 0.00000 0.00338 0.00341 -2.72592 D43 1.40228 -0.00001 0.00000 0.00339 0.00335 1.40563 D44 -0.62027 0.00000 0.00000 0.00354 0.00354 -0.61673 D45 1.53569 0.00000 0.00000 0.00373 0.00377 1.53946 D46 -0.61588 0.00000 0.00000 0.00374 0.00370 -0.61218 D47 -2.63844 0.00000 0.00000 0.00389 0.00389 -2.63454 D48 -1.46320 -0.00001 0.00000 -0.02801 -0.02804 -1.49125 D49 0.72132 0.00000 0.00000 -0.02752 -0.02756 0.69375 D50 2.78384 -0.00001 0.00000 -0.02772 -0.02778 2.75606 D51 0.58085 0.00000 0.00000 0.02694 0.02698 0.60783 D52 -3.06487 0.00000 0.00000 0.00298 0.00302 -3.06185 D53 1.07733 0.00000 0.00000 0.00302 0.00308 1.08040 D54 -0.92584 0.00000 0.00000 0.00296 0.00302 -0.92282 D55 2.06043 0.00000 0.00000 -0.00062 -0.00060 2.05983 D56 -1.99646 0.00000 0.00000 -0.00088 -0.00085 -1.99731 D57 0.02861 0.00000 0.00000 -0.00050 -0.00049 0.02812 D58 -2.06163 0.00000 0.00000 0.00029 0.00029 -2.06133 D59 1.99638 0.00000 0.00000 0.00048 0.00047 1.99685 D60 -0.02900 0.00000 0.00000 0.00024 0.00022 -0.02878 D61 1.64010 0.00000 0.00000 -0.00589 -0.00587 1.63423 D62 1.68681 0.00000 0.00000 -0.00917 -0.00912 1.67769 D63 -0.01170 -0.00001 0.00000 0.00040 0.00040 -0.01131 D64 3.12949 0.00000 0.00000 0.00014 0.00011 3.12960 D65 -1.49008 0.00000 0.00000 -0.00649 -0.00646 -1.49654 D66 -1.44336 0.00001 0.00000 -0.00977 -0.00971 -1.45308 D67 3.14130 0.00000 0.00000 -0.00020 -0.00020 3.14111 D68 -0.00069 0.00000 0.00000 -0.00047 -0.00049 -0.00117 D69 0.01898 0.00000 0.00000 0.00013 0.00015 0.01914 D70 -3.11413 0.00000 0.00000 -0.00032 -0.00029 -3.11441 D71 1.42977 0.00000 0.00000 -0.00456 -0.00456 1.42521 D72 1.69033 0.00000 0.00000 -0.00478 -0.00478 1.68555 D73 -0.01793 0.00000 0.00000 0.00060 0.00061 -0.01732 D74 3.12337 0.00000 0.00000 0.00041 0.00039 3.12376 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.049247 0.001800 NO RMS Displacement 0.010873 0.001200 NO Predicted change in Energy=-3.460622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230899 0.081033 0.121256 2 6 0 -0.945563 -0.977280 0.838287 3 6 0 -1.810904 -0.674752 1.818793 4 6 0 -0.576335 1.368334 0.281959 5 1 0 0.581906 -0.227001 -0.531219 6 1 0 -0.739999 -2.001679 0.538850 7 1 0 -2.354679 -1.436369 2.372152 8 1 0 -0.068910 2.176284 -0.238980 9 6 0 -1.719376 1.780206 1.162627 10 1 0 -1.508632 2.757290 1.637305 11 1 0 -2.612884 1.942741 0.512144 12 6 0 -2.061490 0.742544 2.248353 13 1 0 -3.120319 0.867378 2.553673 14 1 0 -1.453885 0.938708 3.158337 15 6 0 -5.477794 0.995941 0.946336 16 6 0 -4.322254 0.234300 -0.879474 17 6 0 -4.857338 -0.840157 -0.273064 18 1 0 -6.477579 1.435612 0.844046 19 1 0 -3.702063 0.419489 -1.729761 20 1 0 -4.862562 -1.897091 -0.427047 21 1 0 -4.922439 1.238130 1.864960 22 8 0 -5.598671 -0.453439 0.855238 23 8 0 -4.672370 1.411552 -0.196491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464549 0.000000 3 C 2.439111 1.342287 0.000000 4 C 1.342496 2.438798 2.839053 0.000000 5 H 1.086858 2.184405 3.383575 2.132575 0.000000 6 H 2.184321 1.086882 2.132095 3.383751 2.458041 7 H 3.446663 2.132865 1.087179 3.923999 4.302983 8 H 2.132156 3.445866 3.923950 1.087033 2.506940 9 C 2.487410 2.882311 2.542784 1.500586 3.491976 10 H 3.330669 3.860374 3.450104 2.152984 4.240146 11 H 3.048377 3.378291 3.033442 2.128488 4.000384 12 C 2.883263 2.488248 1.502012 2.542441 3.956461 13 H 3.857945 3.327894 2.152389 3.447244 4.941730 14 H 3.384548 3.051563 2.127227 3.037799 4.372202 15 C 5.389593 4.944329 4.122920 4.960279 6.355998 16 C 4.214752 3.977521 3.796564 4.082508 4.938103 17 C 4.733710 4.068893 3.699187 4.848966 5.479779 18 H 6.432598 6.035337 5.213600 5.928335 7.381868 19 H 3.948391 4.017975 4.167263 3.836339 4.495202 20 H 5.066154 4.217820 3.981272 5.434836 5.695813 21 H 5.137112 4.666652 3.652792 4.627252 6.179490 22 O 5.444021 4.682533 3.914664 5.373208 6.338222 23 O 4.647355 4.546029 4.074557 4.124111 5.514011 6 7 8 9 10 6 H 0.000000 7 H 2.507541 0.000000 8 H 4.302413 5.009392 0.000000 9 C 3.956126 3.494698 2.201231 0.000000 10 H 4.944207 4.340803 2.435326 1.106537 0.000000 11 H 4.366562 3.865835 2.662805 1.117095 1.774499 12 C 3.492778 2.202033 3.494683 1.540320 2.176748 13 H 4.237561 2.434421 4.338576 2.175064 2.647457 14 H 4.002153 2.659043 3.871888 2.182078 2.371450 15 C 5.621252 4.207485 5.661643 3.845459 4.397048 16 C 4.454638 4.151573 4.719372 3.651708 4.540498 17 C 4.354402 3.689979 5.659428 4.332934 5.273041 18 H 6.695367 5.251828 6.541604 4.781291 5.202550 19 H 4.447749 4.699504 4.302157 3.761449 4.649040 20 H 4.235496 3.786457 6.293398 5.092072 6.097021 21 H 5.454148 3.742136 5.372470 3.323662 3.743494 22 O 5.109191 3.713579 6.220210 4.486935 5.258215 23 O 5.258746 4.481102 4.666741 3.271587 3.896544 11 12 13 14 15 11 H 0.000000 12 C 2.181497 0.000000 13 H 2.362569 1.109018 0.000000 14 H 3.058381 1.111637 1.774179 0.000000 15 C 3.048387 3.664776 2.856176 4.592174 0.000000 16 C 2.788785 3.892642 3.692144 5.002764 2.291059 17 C 3.660416 4.084024 3.731400 5.149987 2.289794 18 H 3.911932 4.685538 3.810106 5.553410 1.096971 19 H 2.921086 4.315232 4.345898 5.405312 3.262976 20 H 4.548346 4.687371 4.422939 5.702265 3.261032 21 H 2.767785 2.928758 1.964540 3.713939 1.100429 22 O 3.843738 3.985322 3.281991 4.941821 1.457262 23 O 2.241832 3.638891 3.204432 4.673018 1.458593 16 17 18 19 20 16 C 0.000000 17 C 1.344806 0.000000 18 H 3.009833 3.008694 0.000000 19 H 1.068607 2.245737 3.919244 0.000000 20 H 2.244872 1.068105 3.915465 2.900064 0.000000 21 H 2.983255 2.982392 1.870756 3.883492 3.884134 22 O 2.260851 1.404346 2.083535 3.322851 2.066456 23 O 1.405336 2.260590 2.083765 2.067994 3.322115 21 22 23 21 H 0.000000 22 O 2.082843 0.000000 23 O 2.083792 2.332886 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.654881 0.462654 -0.854193 2 6 0 -2.009445 1.412237 0.054987 3 6 0 -1.294151 0.976314 1.103824 4 6 0 -2.375934 -0.848604 -0.782876 5 1 0 -3.362114 0.869651 -1.572131 6 1 0 -2.139678 2.469272 -0.161874 7 1 0 -0.805506 1.654696 1.798793 8 1 0 -2.834437 -1.577872 -1.445888 9 6 0 -1.375704 -1.396172 0.192556 10 1 0 -1.679830 -2.404259 0.532692 11 1 0 -0.408496 -1.535090 -0.348842 12 6 0 -1.149519 -0.486081 1.414506 13 1 0 -0.145998 -0.688307 1.841087 14 1 0 -1.880074 -0.742142 2.212289 15 6 0 2.400961 -0.766931 0.550907 16 6 0 1.526837 0.221144 -1.322210 17 6 0 2.009830 1.205766 -0.543916 18 1 0 3.390705 -1.239703 0.535482 19 1 0 1.021072 0.148292 -2.260727 20 1 0 2.069831 2.271336 -0.586464 21 1 0 1.719505 -1.071977 1.359306 22 8 0 2.579702 0.677387 0.625806 23 8 0 1.743681 -1.031870 -0.723960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8453454 0.6894169 0.6620141 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4025983505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005160 -0.000347 -0.000942 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586166213826E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9984 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 0.000005974 -0.000017322 0.000002785 2 6 0.000011081 -0.000021810 0.000007312 3 6 -0.000036416 0.000043640 0.000021040 4 6 -0.000001509 0.000020083 0.000002633 5 1 -0.000000057 -0.000001213 -0.000002219 6 1 -0.000000439 -0.000002195 -0.000000076 7 1 0.000004780 0.000001953 -0.000040015 8 1 -0.000000140 0.000001650 -0.000001728 9 6 0.000002796 0.000000938 -0.000008291 10 1 -0.000002392 0.000000661 0.000003428 11 1 -0.000004195 -0.000001388 0.000000967 12 6 0.000036786 -0.000022756 -0.000002972 13 1 -0.000017406 -0.000008634 -0.000001283 14 1 -0.000001412 0.000000882 0.000000344 15 6 0.000017806 0.000001152 -0.000022086 16 6 -0.000036031 0.000032886 -0.000031046 17 6 0.000012529 0.000066062 0.000078542 18 1 -0.000002690 0.000002178 -0.000003742 19 1 0.000009305 0.000001483 0.000009981 20 1 -0.000000639 -0.000030769 -0.000010428 21 1 -0.000012642 -0.000004707 -0.000032197 22 8 -0.000008664 -0.000051423 0.000021186 23 8 0.000023575 -0.000011350 0.000007865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078542 RMS 0.000020972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035905 RMS 0.000009436 Search for a saddle point. Step number 64 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 40 41 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00097 0.00009 0.00035 0.00046 0.00142 Eigenvalues --- 0.00573 0.00746 0.00886 0.00964 0.01128 Eigenvalues --- 0.01485 0.01615 0.01724 0.01882 0.02151 Eigenvalues --- 0.02433 0.02526 0.02692 0.03174 0.03331 Eigenvalues --- 0.03402 0.03755 0.03967 0.04735 0.05511 Eigenvalues --- 0.05638 0.05796 0.06317 0.07158 0.07702 Eigenvalues --- 0.08165 0.08712 0.09752 0.10435 0.10703 Eigenvalues --- 0.10978 0.12994 0.14316 0.14959 0.20779 Eigenvalues --- 0.22509 0.23235 0.23569 0.23943 0.24293 Eigenvalues --- 0.24738 0.24976 0.25259 0.25687 0.26465 Eigenvalues --- 0.27311 0.27380 0.28053 0.31438 0.31671 Eigenvalues --- 0.32857 0.34869 0.38384 0.39725 0.42002 Eigenvalues --- 0.64231 0.64978 0.71291 Eigenvectors required to have negative eigenvalues: R18 A46 R12 D62 A42 1 -0.84853 0.21226 0.18314 0.16283 -0.15923 A40 D66 D61 D65 R8 1 -0.15194 0.15138 0.14894 0.13750 0.08923 RFO step: Lambda0=8.422282088D-08 Lambda=-2.96171579D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193984 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76760 0.00000 0.00000 0.00002 0.00002 2.76762 R2 2.53695 0.00002 0.00000 0.00004 0.00004 2.53699 R3 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R4 2.53655 0.00001 0.00000 -0.00002 -0.00002 2.53654 R5 2.05391 0.00000 0.00000 0.00000 0.00000 2.05390 R6 2.05447 -0.00002 0.00000 -0.00005 -0.00005 2.05442 R7 2.83839 -0.00003 0.00000 -0.00014 -0.00014 2.83825 R8 6.99045 0.00000 0.00000 -0.01038 -0.01038 6.98007 R9 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05419 R10 2.83570 0.00000 0.00000 0.00002 0.00002 2.83571 R11 6.97305 -0.00001 0.00000 -0.01234 -0.01234 6.96071 R12 7.15537 -0.00001 0.00000 -0.01288 -0.01288 7.14249 R13 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09104 R14 2.11100 0.00000 0.00000 0.00002 0.00002 2.11103 R15 2.91078 0.00000 0.00000 0.00002 0.00002 2.91080 R16 2.09574 0.00002 0.00000 0.00021 0.00021 2.09595 R17 2.10069 0.00000 0.00000 -0.00002 -0.00002 2.10067 R18 3.71244 0.00000 0.00000 -0.01332 -0.01332 3.69912 R19 2.07297 0.00000 0.00000 -0.00003 -0.00003 2.07295 R20 2.07951 -0.00003 0.00000 0.00016 0.00016 2.07967 R21 2.75383 0.00001 0.00000 0.00007 0.00007 2.75389 R22 2.75634 -0.00001 0.00000 0.00000 0.00000 2.75634 R23 2.54132 0.00002 0.00000 0.00000 0.00000 2.54132 R24 2.01937 0.00000 0.00000 -0.00001 -0.00001 2.01936 R25 2.65570 -0.00003 0.00000 -0.00002 -0.00002 2.65568 R26 2.01843 0.00003 0.00000 0.00013 0.00013 2.01855 R27 2.65383 -0.00002 0.00000 -0.00007 -0.00007 2.65376 A1 2.10452 0.00000 0.00000 -0.00002 -0.00002 2.10451 A2 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A3 2.13655 0.00000 0.00000 0.00001 0.00001 2.13656 A4 2.10523 0.00000 0.00000 -0.00006 -0.00006 2.10517 A5 2.04194 0.00000 0.00000 0.00004 0.00004 2.04198 A6 2.13602 0.00000 0.00000 0.00002 0.00002 2.13604 A7 2.13691 -0.00002 0.00000 -0.00023 -0.00023 2.13668 A8 2.12837 0.00000 0.00000 0.00011 0.00011 2.12849 A9 1.67877 0.00001 0.00000 -0.00002 -0.00002 1.67875 A10 2.01753 0.00001 0.00000 0.00012 0.00012 2.01765 A11 1.63737 0.00000 0.00000 0.00108 0.00108 1.63845 A12 2.13557 0.00000 0.00000 0.00002 0.00002 2.13559 A13 2.12874 -0.00001 0.00000 -0.00005 -0.00005 2.12869 A14 2.01841 0.00000 0.00000 0.00003 0.00003 2.01844 A15 1.61105 0.00001 0.00000 0.00102 0.00102 1.61206 A16 1.92735 0.00000 0.00000 0.00011 0.00011 1.92746 A17 1.88332 0.00000 0.00000 -0.00010 -0.00010 1.88322 A18 1.98008 0.00000 0.00000 -0.00002 -0.00002 1.98007 A19 1.84798 0.00000 0.00000 0.00003 0.00003 1.84801 A20 1.91217 0.00000 0.00000 0.00002 0.00002 1.91219 A21 1.90796 0.00000 0.00000 -0.00003 -0.00003 1.90793 A22 1.97907 0.00000 0.00000 -0.00005 -0.00005 1.97903 A23 1.92222 0.00000 0.00000 -0.00017 -0.00017 1.92204 A24 1.88539 0.00000 0.00000 0.00009 0.00009 1.88549 A25 1.90740 0.00000 0.00000 0.00005 0.00005 1.90744 A26 1.91424 0.00000 0.00000 0.00002 0.00002 1.91426 A27 1.85107 0.00000 0.00000 0.00006 0.00006 1.85114 A28 2.49899 0.00000 0.00000 0.00054 0.00054 2.49953 A29 2.03710 0.00000 0.00000 0.00023 0.00023 2.03733 A30 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A31 1.89231 -0.00001 0.00000 0.00005 0.00005 1.89236 A32 1.88909 -0.00002 0.00000 -0.00011 -0.00011 1.88897 A33 1.88881 -0.00001 0.00000 -0.00026 -0.00026 1.88855 A34 1.85482 0.00003 0.00000 0.00008 0.00008 1.85490 A35 2.38647 0.00000 0.00000 0.00005 0.00005 2.38651 A36 1.92946 0.00000 0.00000 -0.00007 -0.00007 1.92939 A37 1.96722 0.00000 0.00000 0.00002 0.00002 1.96724 A38 1.46217 0.00000 0.00000 0.00096 0.00096 1.46313 A39 1.70096 0.00000 0.00000 -0.00025 -0.00025 1.70071 A40 1.53888 0.00001 0.00000 -0.00090 -0.00090 1.53798 A41 1.75431 0.00000 0.00000 0.00143 0.00143 1.75574 A42 1.39648 0.00001 0.00000 -0.00111 -0.00111 1.39538 A43 2.38554 -0.00001 0.00000 -0.00020 -0.00020 2.38534 A44 1.93084 0.00002 0.00000 0.00015 0.00015 1.93100 A45 1.96680 -0.00001 0.00000 0.00004 0.00004 1.96684 A46 2.36608 0.00001 0.00000 0.00161 0.00161 2.36769 A47 1.85492 -0.00004 0.00000 -0.00016 -0.00016 1.85477 A48 1.85423 -0.00001 0.00000 -0.00003 -0.00003 1.85420 D1 -0.18246 0.00000 0.00000 -0.00018 -0.00018 -0.18264 D2 2.95983 0.00000 0.00000 -0.00002 -0.00002 2.95981 D3 2.95378 0.00000 0.00000 -0.00028 -0.00028 2.95350 D4 -0.18711 0.00000 0.00000 -0.00013 -0.00013 -0.18724 D5 -3.13664 0.00000 0.00000 -0.00015 -0.00015 -3.13679 D6 -0.02906 0.00000 0.00000 -0.00022 -0.00022 -0.02927 D7 0.01060 0.00000 0.00000 -0.00004 -0.00004 0.01056 D8 3.11818 0.00000 0.00000 -0.00010 -0.00010 3.11808 D9 -3.13817 0.00000 0.00000 0.00028 0.00028 -3.13790 D10 -0.02697 0.00000 0.00000 0.00039 0.00039 -0.02657 D11 1.69081 0.00000 0.00000 0.00170 0.00170 1.69250 D12 0.00268 0.00000 0.00000 0.00012 0.00012 0.00279 D13 3.11389 0.00000 0.00000 0.00023 0.00023 3.11412 D14 -1.45153 0.00000 0.00000 0.00153 0.00153 -1.44999 D15 -1.37745 -0.00001 0.00000 0.00117 0.00117 -1.37628 D16 1.79273 -0.00001 0.00000 0.00106 0.00106 1.79379 D17 0.40326 0.00000 0.00000 -0.00023 -0.00023 0.40303 D18 2.54673 0.00000 0.00000 -0.00033 -0.00033 2.54640 D19 -1.72212 0.00000 0.00000 -0.00029 -0.00029 -1.72241 D20 -2.76677 0.00000 0.00000 -0.00012 -0.00012 -2.76689 D21 -0.62330 0.00000 0.00000 -0.00022 -0.00022 -0.62352 D22 1.39104 0.00000 0.00000 -0.00019 -0.00019 1.39085 D23 -1.33721 -0.00001 0.00000 -0.00092 -0.00092 -1.33813 D24 0.80627 -0.00001 0.00000 -0.00102 -0.00102 0.80524 D25 2.82060 -0.00001 0.00000 -0.00099 -0.00099 2.81962 D26 -1.16058 0.00000 0.00000 -0.00013 -0.00013 -1.16071 D27 1.21955 -0.00001 0.00000 -0.00025 -0.00025 1.21930 D28 -3.09758 -0.00002 0.00000 -0.00033 -0.00033 -3.09791 D29 0.98141 0.00000 0.00000 0.00017 0.00017 0.98158 D30 -2.92164 -0.00001 0.00000 0.00005 0.00005 -2.92159 D31 -0.95558 -0.00001 0.00000 -0.00003 -0.00003 -0.95561 D32 2.55992 0.00000 0.00000 0.00046 0.00046 2.56038 D33 -1.71103 0.00000 0.00000 0.00049 0.00049 -1.71055 D34 0.40558 0.00000 0.00000 0.00036 0.00036 0.40594 D35 -0.61354 0.00000 0.00000 0.00040 0.00040 -0.61314 D36 1.39869 0.00000 0.00000 0.00043 0.00043 1.39912 D37 -2.76788 0.00000 0.00000 0.00030 0.00030 -2.76758 D38 2.24183 0.00000 0.00000 -0.00006 -0.00006 2.24176 D39 -0.56328 0.00000 0.00000 -0.00014 -0.00014 -0.56341 D40 -2.71491 0.00000 0.00000 0.00008 0.00008 -2.71483 D41 1.54591 0.00000 0.00000 -0.00003 -0.00003 1.54588 D42 -2.72592 0.00000 0.00000 -0.00028 -0.00028 -2.72619 D43 1.40563 0.00000 0.00000 -0.00006 -0.00006 1.40558 D44 -0.61673 0.00000 0.00000 -0.00017 -0.00017 -0.61690 D45 1.53946 0.00000 0.00000 -0.00030 -0.00030 1.53915 D46 -0.61218 0.00000 0.00000 -0.00008 -0.00008 -0.61226 D47 -2.63454 0.00000 0.00000 -0.00020 -0.00020 -2.63474 D48 -1.49125 0.00000 0.00000 0.00138 0.00138 -1.48986 D49 0.69375 0.00000 0.00000 0.00124 0.00124 0.69499 D50 2.75606 0.00000 0.00000 0.00132 0.00132 2.75738 D51 0.60783 0.00001 0.00000 0.00077 0.00077 0.60860 D52 -3.06185 0.00000 0.00000 -0.00143 -0.00143 -3.06328 D53 1.08040 0.00001 0.00000 -0.00151 -0.00151 1.07890 D54 -0.92282 -0.00001 0.00000 -0.00141 -0.00141 -0.92423 D55 2.05983 0.00000 0.00000 0.00076 0.00076 2.06059 D56 -1.99731 -0.00001 0.00000 0.00097 0.00097 -1.99635 D57 0.02812 -0.00001 0.00000 0.00066 0.00066 0.02878 D58 -2.06133 0.00000 0.00000 -0.00058 -0.00058 -2.06191 D59 1.99685 0.00000 0.00000 -0.00072 -0.00073 1.99612 D60 -0.02878 0.00001 0.00000 -0.00051 -0.00051 -0.02929 D61 1.63423 -0.00001 0.00000 0.00079 0.00079 1.63502 D62 1.67769 -0.00001 0.00000 0.00083 0.00083 1.67852 D63 -0.01131 -0.00001 0.00000 0.00013 0.00013 -0.01117 D64 3.12960 0.00000 0.00000 0.00017 0.00017 3.12976 D65 -1.49654 0.00000 0.00000 0.00088 0.00088 -1.49566 D66 -1.45308 0.00000 0.00000 0.00092 0.00092 -1.45216 D67 3.14111 0.00000 0.00000 0.00023 0.00023 3.14134 D68 -0.00117 0.00001 0.00000 0.00026 0.00026 -0.00091 D69 0.01914 -0.00001 0.00000 0.00017 0.00017 0.01930 D70 -3.11441 -0.00001 0.00000 0.00024 0.00024 -3.11418 D71 1.42521 0.00000 0.00000 0.00009 0.00009 1.42529 D72 1.68555 0.00000 0.00000 0.00055 0.00055 1.68610 D73 -0.01732 0.00000 0.00000 -0.00058 -0.00058 -0.01790 D74 3.12376 0.00001 0.00000 -0.00056 -0.00056 3.12320 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008266 0.001800 NO RMS Displacement 0.001940 0.001200 NO Predicted change in Energy=-1.059844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231945 0.081115 0.121251 2 6 0 -0.948096 -0.976961 0.837169 3 6 0 -1.813666 -0.674136 1.817370 4 6 0 -0.576315 1.368656 0.282485 5 1 0 0.581094 -0.227279 -0.530759 6 1 0 -0.743321 -2.001385 0.537289 7 1 0 -2.358244 -1.435696 2.369964 8 1 0 -0.067713 2.176474 -0.237502 9 6 0 -1.719783 1.780960 1.162411 10 1 0 -1.508893 2.757738 1.637631 11 1 0 -2.612640 1.944224 0.511196 12 6 0 -2.063465 0.743068 2.247435 13 1 0 -3.122578 0.868409 2.551971 14 1 0 -1.456441 0.938397 3.157974 15 6 0 -5.474972 0.995321 0.947468 16 6 0 -4.321218 0.233596 -0.879394 17 6 0 -4.855132 -0.840833 -0.271906 18 1 0 -6.474969 1.434794 0.846565 19 1 0 -3.701987 0.418726 -1.730386 20 1 0 -4.859763 -1.897898 -0.425476 21 1 0 -4.918064 1.237678 1.865208 22 8 0 -5.595733 -0.454133 0.856834 23 8 0 -4.671196 1.410939 -0.196517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464560 0.000000 3 C 2.439071 1.342277 0.000000 4 C 1.342515 2.438813 2.838998 0.000000 5 H 1.086857 2.184416 3.383529 2.132597 0.000000 6 H 2.184353 1.086879 2.132097 3.383783 2.458100 7 H 3.446531 2.132701 1.087152 3.923930 4.302810 8 H 2.132183 3.445888 3.923879 1.087030 2.506986 9 C 2.487398 2.882258 2.542692 1.500595 3.491975 10 H 3.330813 3.860468 3.450066 2.153062 4.240318 11 H 3.048105 3.377911 3.033193 2.128428 4.000129 12 C 2.883281 2.488252 1.501940 2.542441 3.956467 13 H 3.857977 3.327808 2.152286 3.447356 4.941755 14 H 3.384673 3.051745 2.127227 3.037793 4.372311 15 C 5.385884 4.939096 4.116914 4.957663 6.352625 16 C 4.212683 3.973662 3.792668 4.081987 4.936255 17 C 4.730584 4.063681 3.693694 4.847418 5.476861 18 H 6.429143 6.030172 5.207474 5.925932 7.378857 19 H 3.947624 4.015495 4.164934 3.837165 4.494576 20 H 5.062816 4.212308 3.975759 5.433186 5.692537 21 H 5.132128 4.660702 3.646177 4.623089 6.174747 22 O 5.440386 4.676993 3.908332 5.370940 6.334830 23 O 4.645036 4.542252 4.070474 4.123018 5.511990 6 7 8 9 10 6 H 0.000000 7 H 2.507325 0.000000 8 H 4.302471 5.009310 0.000000 9 C 3.956058 3.494666 2.201256 0.000000 10 H 4.944301 4.340806 2.435363 1.106528 0.000000 11 H 4.366104 3.865694 2.662920 1.117107 1.774519 12 C 3.492765 2.202027 3.494652 1.540329 2.176765 13 H 4.237396 2.434385 4.338709 2.175191 2.647557 14 H 4.002356 2.659046 3.871778 2.182094 2.371539 15 C 5.615783 4.200872 5.660188 3.842509 4.394568 16 C 4.450110 4.147062 4.720075 3.651132 4.540472 17 C 4.348409 3.683447 5.659038 4.331452 5.271941 18 H 6.689900 5.244795 6.540506 4.778219 5.199795 19 H 4.444434 4.696530 4.304222 3.762059 4.650180 20 H 4.228797 3.779644 6.292820 5.090664 6.095875 21 H 5.448246 3.735557 5.369231 3.319349 3.739629 22 O 5.103137 3.705990 6.219058 4.484641 5.256237 23 O 5.254582 4.476595 4.666881 3.270235 3.895912 11 12 13 14 15 11 H 0.000000 12 C 2.181489 0.000000 13 H 2.362663 1.109131 0.000000 14 H 3.058417 1.111626 1.774302 0.000000 15 C 3.046916 3.659498 2.850315 4.586738 0.000000 16 C 2.789127 3.890254 3.689714 5.000403 2.291026 17 C 3.660405 4.080346 3.727939 5.145953 2.289658 18 H 3.910189 4.679988 3.803646 5.547489 1.096955 19 H 2.922074 4.314280 4.344710 5.404498 3.262950 20 H 4.548497 4.683849 4.419893 5.698095 3.261008 21 H 2.765418 2.922238 1.957492 3.707243 1.100513 22 O 3.843232 3.980450 3.277057 4.936408 1.457297 23 O 2.241184 3.635824 3.201054 4.670178 1.458594 16 17 18 19 20 16 C 0.000000 17 C 1.344807 0.000000 18 H 3.010059 3.008875 0.000000 19 H 1.068600 2.245751 3.919502 0.000000 20 H 2.244847 1.068172 3.915841 2.899997 0.000000 21 H 2.982825 2.981849 1.870946 3.883017 3.883616 22 O 2.260940 1.404308 2.083556 3.322930 2.066501 23 O 1.405327 2.260530 2.083791 2.067996 3.322105 21 22 23 21 H 0.000000 22 O 2.082854 0.000000 23 O 2.083668 2.332984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.653798 0.464845 -0.852376 2 6 0 -2.005884 1.412750 0.056810 3 6 0 -1.290085 0.974856 1.104469 4 6 0 -2.376596 -0.846881 -0.782507 5 1 0 -3.361429 0.873433 -1.569015 6 1 0 -2.134852 2.470159 -0.158969 7 1 0 -0.799906 1.652086 1.799438 8 1 0 -2.837037 -1.574980 -1.445454 9 6 0 -1.375698 -1.396566 0.191062 10 1 0 -1.680376 -2.404683 0.530583 11 1 0 -0.409367 -1.535884 -0.351822 12 6 0 -1.146877 -0.487931 1.413615 13 1 0 -0.142898 -0.691635 1.838706 14 1 0 -1.876678 -0.743910 2.212099 15 6 0 2.398098 -0.768250 0.549611 16 6 0 1.525549 0.222762 -1.322647 17 6 0 2.008060 1.206068 -0.542393 18 1 0 3.387633 -1.241437 0.534561 19 1 0 1.020383 0.151446 -2.261598 20 1 0 2.067926 2.271777 -0.583256 21 1 0 1.715423 -1.074010 1.356826 22 8 0 2.577404 0.675916 0.626738 23 8 0 1.741916 -1.031200 -0.726234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8455407 0.6904556 0.6629264 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4820386112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000676 -0.000183 0.000192 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586168249038E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9984 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 0.000000117 0.000000036 0.000004433 2 6 0.000039510 -0.000003719 -0.000007428 3 6 -0.000031759 -0.000006834 0.000008389 4 6 0.000000019 -0.000001601 0.000005408 5 1 -0.000001116 -0.000000026 -0.000002172 6 1 0.000001827 -0.000000292 0.000000146 7 1 -0.000017091 -0.000002373 -0.000020516 8 1 -0.000001214 0.000000259 -0.000001815 9 6 0.000000066 -0.000002442 -0.000007203 10 1 0.000002567 -0.000001097 0.000001465 11 1 -0.000003197 0.000001937 0.000003507 12 6 0.000017146 0.000006399 0.000009268 13 1 -0.000001800 0.000007119 -0.000011192 14 1 -0.000003529 0.000001778 0.000002693 15 6 0.000016681 0.000003581 -0.000006381 16 6 -0.000037453 0.000032295 -0.000015020 17 6 0.000021480 -0.000010633 0.000036728 18 1 0.000000448 0.000001488 -0.000000673 19 1 0.000008994 -0.000000715 0.000008947 20 1 -0.000008944 -0.000001707 -0.000005263 21 1 -0.000016051 -0.000005537 -0.000019347 22 8 0.000011155 -0.000010129 0.000014552 23 8 0.000002143 -0.000007789 0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039510 RMS 0.000012410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029600 RMS 0.000006174 Search for a saddle point. Step number 65 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 40 41 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00098 0.00004 0.00017 0.00040 0.00133 Eigenvalues --- 0.00568 0.00746 0.00886 0.00963 0.01068 Eigenvalues --- 0.01483 0.01616 0.01715 0.01881 0.02150 Eigenvalues --- 0.02433 0.02518 0.02692 0.03160 0.03330 Eigenvalues --- 0.03402 0.03750 0.03966 0.04736 0.05511 Eigenvalues --- 0.05642 0.05795 0.06317 0.07157 0.07701 Eigenvalues --- 0.08165 0.08712 0.09748 0.10435 0.10703 Eigenvalues --- 0.10978 0.12992 0.14316 0.14959 0.20778 Eigenvalues --- 0.22509 0.23233 0.23569 0.23939 0.24287 Eigenvalues --- 0.24737 0.24972 0.25257 0.25683 0.26465 Eigenvalues --- 0.27305 0.27380 0.28053 0.31437 0.31670 Eigenvalues --- 0.32856 0.34868 0.38383 0.39719 0.41999 Eigenvalues --- 0.64218 0.64972 0.71289 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.86607 0.19740 0.15535 -0.15491 -0.14985 D66 D61 R12 D65 R8 1 0.14574 0.14427 0.13782 0.13466 0.08518 RFO step: Lambda0=1.224027841D-08 Lambda=-1.89625029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01256658 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00005009 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76762 0.00000 0.00000 0.00001 0.00001 2.76762 R2 2.53699 0.00000 0.00000 -0.00014 -0.00014 2.53685 R3 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R4 2.53654 0.00003 0.00000 0.00003 0.00003 2.53656 R5 2.05390 0.00000 0.00000 -0.00003 -0.00003 2.05388 R6 2.05442 0.00000 0.00000 0.00016 0.00014 2.05456 R7 2.83825 0.00001 0.00000 0.00077 0.00077 2.83903 R8 6.98007 0.00001 0.00000 -0.08855 -0.08855 6.89152 R9 2.05419 0.00000 0.00000 -0.00002 -0.00002 2.05416 R10 2.83571 0.00000 0.00000 -0.00006 -0.00006 2.83565 R11 6.96071 -0.00001 0.00000 -0.10237 -0.10236 6.85835 R12 7.14249 -0.00001 0.00000 -0.12322 -0.12322 7.01928 R13 2.09104 0.00000 0.00000 -0.00006 -0.00006 2.09098 R14 2.11103 0.00000 0.00000 -0.00003 -0.00003 2.11099 R15 2.91080 0.00000 0.00000 -0.00002 -0.00002 2.91078 R16 2.09595 0.00000 0.00000 0.00047 0.00049 2.09644 R17 2.10067 0.00000 0.00000 -0.00014 -0.00014 2.10053 R18 3.69912 0.00000 0.00000 -0.02872 -0.02872 3.67041 R19 2.07295 0.00000 0.00000 -0.00007 -0.00007 2.07288 R20 2.07967 -0.00002 0.00000 0.00008 0.00007 2.07974 R21 2.75389 0.00000 0.00000 -0.00070 -0.00070 2.75319 R22 2.75634 -0.00001 0.00000 0.00017 0.00016 2.75651 R23 2.54132 0.00001 0.00000 -0.00021 -0.00021 2.54111 R24 2.01936 0.00000 0.00000 -0.00001 -0.00001 2.01935 R25 2.65568 -0.00002 0.00000 0.00022 0.00022 2.65590 R26 2.01855 0.00001 0.00000 -0.00023 -0.00024 2.01831 R27 2.65376 0.00000 0.00000 -0.00008 -0.00009 2.65367 A1 2.10451 0.00000 0.00000 -0.00004 -0.00004 2.10447 A2 2.04210 0.00000 0.00000 0.00000 0.00001 2.04211 A3 2.13656 0.00000 0.00000 0.00003 0.00003 2.13660 A4 2.10517 0.00000 0.00000 0.00014 0.00014 2.10531 A5 2.04198 0.00000 0.00000 -0.00009 -0.00009 2.04188 A6 2.13604 0.00000 0.00000 -0.00005 -0.00005 2.13599 A7 2.13668 0.00000 0.00000 0.00013 0.00010 2.13679 A8 2.12849 -0.00001 0.00000 -0.00031 -0.00032 2.12817 A9 1.67875 0.00002 0.00000 0.00036 0.00038 1.67914 A10 2.01765 0.00000 0.00000 0.00019 0.00023 2.01788 A11 1.63845 0.00000 0.00000 0.00785 0.00784 1.64628 A12 2.13559 0.00000 0.00000 0.00009 0.00009 2.13568 A13 2.12869 0.00000 0.00000 -0.00023 -0.00023 2.12845 A14 2.01844 0.00000 0.00000 0.00014 0.00014 2.01858 A15 1.61206 0.00001 0.00000 0.00718 0.00717 1.61924 A16 1.92746 0.00000 0.00000 0.00016 0.00016 1.92762 A17 1.88322 0.00000 0.00000 -0.00011 -0.00011 1.88312 A18 1.98007 0.00000 0.00000 -0.00011 -0.00011 1.97995 A19 1.84801 0.00000 0.00000 0.00009 0.00009 1.84809 A20 1.91219 0.00000 0.00000 0.00017 0.00018 1.91237 A21 1.90793 0.00000 0.00000 -0.00020 -0.00020 1.90772 A22 1.97903 0.00000 0.00000 -0.00039 -0.00039 1.97864 A23 1.92204 0.00000 0.00000 0.00013 0.00014 1.92218 A24 1.88549 0.00000 0.00000 0.00013 0.00012 1.88561 A25 1.90744 0.00000 0.00000 -0.00087 -0.00088 1.90657 A26 1.91426 0.00000 0.00000 0.00036 0.00036 1.91462 A27 1.85114 0.00000 0.00000 0.00074 0.00074 1.85187 A28 2.49953 0.00001 0.00000 0.00483 0.00481 2.50434 A29 2.03733 0.00000 0.00000 0.00024 0.00025 2.03758 A30 1.89358 0.00000 0.00000 0.00039 0.00037 1.89396 A31 1.89236 0.00000 0.00000 -0.00007 -0.00005 1.89231 A32 1.88897 -0.00001 0.00000 -0.00103 -0.00099 1.88798 A33 1.88855 0.00000 0.00000 0.00047 0.00043 1.88898 A34 1.85490 0.00001 0.00000 -0.00003 -0.00003 1.85487 A35 2.38651 0.00000 0.00000 0.00018 0.00017 2.38669 A36 1.92939 0.00001 0.00000 -0.00033 -0.00032 1.92907 A37 1.96724 0.00000 0.00000 0.00016 0.00016 1.96740 A38 1.46313 0.00001 0.00000 0.00777 0.00778 1.47091 A39 1.70071 0.00000 0.00000 -0.01023 -0.01023 1.69048 A40 1.53798 0.00000 0.00000 0.00318 0.00317 1.54115 A41 1.75574 0.00001 0.00000 0.01182 0.01187 1.76762 A42 1.39538 0.00000 0.00000 0.00146 0.00143 1.39680 A43 2.38534 0.00000 0.00000 -0.00024 -0.00023 2.38512 A44 1.93100 0.00000 0.00000 0.00021 0.00020 1.93119 A45 1.96684 0.00000 0.00000 0.00003 0.00003 1.96687 A46 2.36769 0.00000 0.00000 -0.00820 -0.00822 2.35947 A47 1.85477 -0.00001 0.00000 0.00009 0.00009 1.85486 A48 1.85420 0.00000 0.00000 0.00003 0.00002 1.85423 D1 -0.18264 0.00000 0.00000 -0.00093 -0.00093 -0.18356 D2 2.95981 0.00000 0.00000 -0.00044 -0.00044 2.95937 D3 2.95350 0.00000 0.00000 -0.00139 -0.00139 2.95211 D4 -0.18724 0.00000 0.00000 -0.00091 -0.00091 -0.18815 D5 -3.13679 0.00000 0.00000 -0.00059 -0.00059 -3.13738 D6 -0.02927 0.00000 0.00000 -0.00079 -0.00079 -0.03006 D7 0.01056 0.00000 0.00000 -0.00009 -0.00009 0.01047 D8 3.11808 0.00000 0.00000 -0.00030 -0.00030 3.11778 D9 -3.13790 0.00000 0.00000 0.00061 0.00061 -3.13729 D10 -0.02657 -0.00001 0.00000 0.00113 0.00113 -0.02544 D11 1.69250 0.00000 0.00000 0.01069 0.01069 1.70319 D12 0.00279 0.00000 0.00000 0.00010 0.00010 0.00290 D13 3.11412 0.00000 0.00000 0.00062 0.00062 3.11474 D14 -1.44999 0.00000 0.00000 0.01018 0.01018 -1.43981 D15 -1.37628 -0.00001 0.00000 0.00917 0.00922 -1.36707 D16 1.79379 -0.00001 0.00000 0.00869 0.00873 1.80252 D17 0.40303 0.00001 0.00000 0.00022 0.00023 0.40326 D18 2.54640 0.00000 0.00000 -0.00109 -0.00109 2.54531 D19 -1.72241 0.00001 0.00000 -0.00008 -0.00007 -1.72248 D20 -2.76689 0.00000 0.00000 0.00071 0.00071 -2.76618 D21 -0.62352 0.00000 0.00000 -0.00061 -0.00061 -0.62413 D22 1.39085 0.00000 0.00000 0.00041 0.00041 1.39127 D23 -1.33813 -0.00001 0.00000 -0.00521 -0.00523 -1.34336 D24 0.80524 -0.00001 0.00000 -0.00653 -0.00655 0.79869 D25 2.81962 -0.00001 0.00000 -0.00551 -0.00553 2.81409 D26 -1.16071 0.00000 0.00000 0.00019 0.00021 -1.16050 D27 1.21930 0.00000 0.00000 0.00074 0.00075 1.22005 D28 -3.09791 0.00000 0.00000 0.00099 0.00098 -3.09693 D29 0.98158 -0.00001 0.00000 0.00128 0.00132 0.98290 D30 -2.92159 -0.00001 0.00000 0.00183 0.00186 -2.91973 D31 -0.95561 0.00000 0.00000 0.00208 0.00209 -0.95353 D32 2.56038 0.00000 0.00000 0.00245 0.00245 2.56283 D33 -1.71055 0.00000 0.00000 0.00258 0.00258 -1.70797 D34 0.40594 0.00000 0.00000 0.00218 0.00217 0.40811 D35 -0.61314 0.00000 0.00000 0.00226 0.00225 -0.61089 D36 1.39912 0.00000 0.00000 0.00239 0.00238 1.40150 D37 -2.76758 0.00000 0.00000 0.00198 0.00198 -2.76560 D38 2.24176 0.00000 0.00000 -0.00166 -0.00168 2.24008 D39 -0.56341 0.00000 0.00000 -0.00182 -0.00182 -0.56523 D40 -2.71483 0.00000 0.00000 -0.00106 -0.00107 -2.71590 D41 1.54588 0.00000 0.00000 -0.00165 -0.00166 1.54422 D42 -2.72619 0.00000 0.00000 -0.00208 -0.00208 -2.72827 D43 1.40558 0.00000 0.00000 -0.00132 -0.00133 1.40425 D44 -0.61690 0.00000 0.00000 -0.00192 -0.00192 -0.61883 D45 1.53915 0.00000 0.00000 -0.00217 -0.00217 1.53699 D46 -0.61226 0.00000 0.00000 -0.00141 -0.00142 -0.61368 D47 -2.63474 0.00000 0.00000 -0.00201 -0.00201 -2.63675 D48 -1.48986 0.00000 0.00000 0.00654 0.00653 -1.48334 D49 0.69499 0.00000 0.00000 0.00553 0.00552 0.70051 D50 2.75738 0.00000 0.00000 0.00592 0.00590 2.76329 D51 0.60860 0.00000 0.00000 0.01096 0.01095 0.61955 D52 -3.06328 0.00000 0.00000 -0.01496 -0.01493 -3.07821 D53 1.07890 0.00000 0.00000 -0.01482 -0.01480 1.06409 D54 -0.92423 -0.00001 0.00000 -0.01449 -0.01448 -0.93871 D55 2.06059 0.00000 0.00000 0.00131 0.00132 2.06191 D56 -1.99635 -0.00001 0.00000 0.00118 0.00122 -1.99513 D57 0.02878 0.00000 0.00000 0.00121 0.00121 0.02999 D58 -2.06191 0.00000 0.00000 -0.00161 -0.00161 -2.06352 D59 1.99612 0.00000 0.00000 -0.00218 -0.00218 1.99395 D60 -0.02929 0.00000 0.00000 -0.00120 -0.00122 -0.03050 D61 1.63502 0.00000 0.00000 -0.00570 -0.00569 1.62933 D62 1.67852 0.00000 0.00000 -0.00512 -0.00511 1.67340 D63 -0.01117 -0.00001 0.00000 0.00101 0.00101 -0.01016 D64 3.12976 0.00000 0.00000 0.00070 0.00069 3.13046 D65 -1.49566 0.00000 0.00000 -0.00639 -0.00639 -1.50205 D66 -1.45216 0.00000 0.00000 -0.00582 -0.00581 -1.45797 D67 3.14134 -0.00001 0.00000 0.00032 0.00031 -3.14153 D68 -0.00091 0.00000 0.00000 0.00001 0.00000 -0.00091 D69 0.01930 0.00000 0.00000 0.00076 0.00078 0.02008 D70 -3.11418 0.00000 0.00000 0.00025 0.00026 -3.11392 D71 1.42529 0.00001 0.00000 0.00875 0.00876 1.43405 D72 1.68610 0.00001 0.00000 0.01244 0.01248 1.69858 D73 -0.01790 0.00000 0.00000 -0.00078 -0.00078 -0.01868 D74 3.12320 0.00001 0.00000 -0.00101 -0.00101 3.12219 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.059993 0.001800 NO RMS Displacement 0.012566 0.001200 NO Predicted change in Energy=-9.811540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239014 0.081001 0.117838 2 6 0 -0.964043 -0.976259 0.825990 3 6 0 -1.830206 -0.673323 1.805652 4 6 0 -0.575975 1.369724 0.284564 5 1 0 0.574535 -0.229054 -0.532739 6 1 0 -0.764867 -2.000317 0.521181 7 1 0 -2.380877 -1.434418 2.352969 8 1 0 -0.060422 2.177140 -0.229140 9 6 0 -1.720439 1.784146 1.162140 10 1 0 -1.506785 2.758180 1.641669 11 1 0 -2.610300 1.953741 0.508477 12 6 0 -2.072678 0.743686 2.241933 13 1 0 -3.132231 0.874339 2.543628 14 1 0 -1.466797 0.931219 3.154777 15 6 0 -5.469292 0.995069 0.949826 16 6 0 -4.308824 0.230569 -0.871843 17 6 0 -4.833234 -0.843885 -0.256416 18 1 0 -6.472909 1.425617 0.846797 19 1 0 -3.691439 0.415009 -1.724319 20 1 0 -4.828016 -1.901945 -0.402027 21 1 0 -4.913755 1.247401 1.865754 22 8 0 -5.577656 -0.455584 0.869200 23 8 0 -4.669816 1.409715 -0.197629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464563 0.000000 3 C 2.439183 1.342292 0.000000 4 C 1.342441 2.438724 2.839163 0.000000 5 H 1.086852 2.184418 3.383523 2.132545 0.000000 6 H 2.184283 1.086865 2.132071 3.383614 2.458073 7 H 3.446721 2.132838 1.087226 3.924179 4.302869 8 H 2.132155 3.445831 3.923984 1.087017 2.507012 9 C 2.487145 2.881834 2.542697 1.500561 3.491776 10 H 3.331155 3.860821 3.450610 2.153126 4.240697 11 H 3.046761 3.375778 3.031943 2.128307 3.998987 12 C 2.883271 2.488409 1.502348 2.542309 3.956358 13 H 3.858050 3.328068 2.152937 3.447205 4.941825 14 H 3.384275 3.051964 2.127618 3.037099 4.371618 15 C 5.374341 4.919222 4.093767 4.952524 6.342265 16 C 4.191085 3.940385 3.758930 4.070518 4.916650 17 C 4.701313 4.019922 3.646834 4.828767 5.449619 18 H 6.418787 6.009746 5.184559 5.923940 7.369364 19 H 3.927384 3.984770 4.136346 3.827951 4.475848 20 H 5.026060 4.158751 3.920488 5.408797 5.657138 21 H 5.125320 4.650376 3.633328 4.618600 6.168794 22 O 5.417893 4.643102 3.868816 5.356339 6.313969 23 O 4.636486 4.524756 4.051614 4.122335 5.504642 6 7 8 9 10 6 H 0.000000 7 H 2.507425 0.000000 8 H 4.302368 5.009506 0.000000 9 C 3.955516 3.494768 2.201309 0.000000 10 H 4.944616 4.341412 2.435057 1.106499 0.000000 11 H 4.363526 3.864506 2.663806 1.117090 1.774539 12 C 3.492980 2.202601 3.494305 1.540318 2.176864 13 H 4.237730 2.435414 4.338381 2.174722 2.646595 14 H 4.002803 2.659826 3.870543 2.182297 2.372526 15 C 5.593540 4.172472 5.660665 3.836876 4.391886 16 C 4.413275 4.109571 4.717110 3.640114 4.534091 17 C 4.300419 3.629280 5.648635 4.313739 5.257648 18 H 6.665192 5.214698 6.545412 4.776396 5.202877 19 H 4.409183 4.665001 4.304062 3.753801 4.646831 20 H 4.167874 3.714441 6.276844 5.068621 6.076515 21 H 5.437722 3.720887 5.367294 3.313674 3.733646 22 O 5.066582 3.657742 6.211075 4.469936 5.243756 23 O 5.233893 4.453525 4.672948 3.269250 3.899505 11 12 13 14 15 11 H 0.000000 12 C 2.181316 0.000000 13 H 2.362067 1.109389 0.000000 14 H 3.058766 1.111551 1.774939 0.000000 15 C 3.047570 3.642763 2.831366 4.570104 0.000000 16 C 2.785604 3.867717 3.669367 4.978122 2.291206 17 C 3.654205 4.047567 3.699453 5.110786 2.289398 18 H 3.913199 4.666204 3.787251 5.534650 1.096920 19 H 2.919235 4.296460 4.328865 5.387121 3.263171 20 H 4.540220 4.645619 4.388658 5.654685 3.260588 21 H 2.765326 2.909804 1.942297 3.693653 1.100552 22 O 3.839293 3.950634 3.248462 4.903697 1.456928 23 O 2.244138 3.624938 3.188304 4.661213 1.458680 16 17 18 19 20 16 C 0.000000 17 C 1.344697 0.000000 18 H 3.010835 3.009361 0.000000 19 H 1.068596 2.245719 3.920273 0.000000 20 H 2.244527 1.068045 3.916363 2.899748 0.000000 21 H 2.982336 2.980531 1.871094 3.882725 3.881824 22 O 2.260967 1.404262 2.083482 3.322964 2.066382 23 O 1.405441 2.260283 2.083801 2.068198 3.321731 21 22 23 21 H 0.000000 22 O 2.081836 0.000000 23 O 2.084083 2.332732 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.648372 0.469059 -0.842968 2 6 0 -1.986059 1.413684 0.059233 3 6 0 -1.265537 0.972472 1.102270 4 6 0 -2.380049 -0.844443 -0.773237 5 1 0 -3.359331 0.881564 -1.554041 6 1 0 -2.108898 2.471610 -0.157513 7 1 0 -0.765157 1.647324 1.792383 8 1 0 -2.851579 -1.570391 -1.430706 9 6 0 -1.374267 -1.399317 0.192269 10 1 0 -1.681536 -2.405624 0.534717 11 1 0 -0.413223 -1.543940 -0.358519 12 6 0 -1.130281 -0.491296 1.412330 13 1 0 -0.124053 -0.701902 1.829337 14 1 0 -1.855807 -0.741250 2.216494 15 6 0 2.395023 -0.771513 0.538583 16 6 0 1.508133 0.227501 -1.322874 17 6 0 1.984299 1.208107 -0.535546 18 1 0 3.388265 -1.236546 0.517451 19 1 0 1.000984 0.159724 -2.261013 20 1 0 2.034102 2.274519 -0.567246 21 1 0 1.716776 -1.088560 1.345229 22 8 0 2.562290 0.673075 0.627045 23 8 0 1.737975 -1.029582 -0.737911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8482103 0.6968259 0.6681048 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.9502317284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001437 -0.001682 0.000232 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586168835349E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9984 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 0.000027295 -0.000083304 0.000004115 2 6 0.000037925 -0.000030303 0.000035957 3 6 -0.000078207 0.000217049 0.000060031 4 6 -0.000011460 0.000079074 -0.000012668 5 1 0.000000990 -0.000005798 -0.000006202 6 1 0.000009071 -0.000008423 0.000005700 7 1 -0.000004101 0.000060703 -0.000034953 8 1 -0.000002114 0.000004598 -0.000007043 9 6 0.000022524 0.000018669 0.000011263 10 1 0.000005871 -0.000001026 0.000013943 11 1 -0.000007722 0.000015218 0.000004387 12 6 0.000001124 -0.000196315 -0.000089068 13 1 0.000063899 -0.000061991 0.000028129 14 1 -0.000026562 -0.000000362 -0.000002028 15 6 0.000015194 0.000126652 -0.000066143 16 6 -0.000088437 0.000190063 -0.000018134 17 6 0.000026018 -0.000152141 0.000002707 18 1 -0.000005170 0.000008169 -0.000006323 19 1 0.000021795 0.000005351 0.000027948 20 1 -0.000023358 -0.000072735 -0.000012985 21 1 0.000055322 0.000089231 0.000014151 22 8 -0.000061484 -0.000220167 0.000029008 23 8 0.000021586 0.000017789 0.000018209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220167 RMS 0.000065830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199432 RMS 0.000034632 Search for a saddle point. Step number 66 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 40 41 46 47 48 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00095 0.00007 0.00010 0.00036 0.00133 Eigenvalues --- 0.00567 0.00746 0.00885 0.00963 0.01043 Eigenvalues --- 0.01483 0.01615 0.01712 0.01880 0.02150 Eigenvalues --- 0.02433 0.02517 0.02692 0.03157 0.03329 Eigenvalues --- 0.03403 0.03749 0.03967 0.04738 0.05517 Eigenvalues --- 0.05650 0.05795 0.06321 0.07161 0.07701 Eigenvalues --- 0.08166 0.08713 0.09753 0.10435 0.10703 Eigenvalues --- 0.10978 0.13023 0.14316 0.14959 0.20778 Eigenvalues --- 0.22515 0.23245 0.23579 0.23945 0.24300 Eigenvalues --- 0.24737 0.24978 0.25259 0.25692 0.26465 Eigenvalues --- 0.27307 0.27380 0.28053 0.31445 0.31673 Eigenvalues --- 0.32868 0.34869 0.38384 0.39730 0.41998 Eigenvalues --- 0.64216 0.64976 0.71289 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D61 1 0.87725 -0.20097 -0.14783 0.14215 -0.14096 A40 D66 D65 R12 A39 1 0.13990 -0.13705 -0.13018 -0.08568 -0.06849 RFO step: Lambda0=2.723513361D-07 Lambda=-2.22379669D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01069446 RMS(Int)= 0.00004952 Iteration 2 RMS(Cart)= 0.00007858 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76762 -0.00001 0.00000 0.00003 0.00002 2.76765 R2 2.53685 0.00007 0.00000 0.00017 0.00016 2.53701 R3 2.05385 0.00001 0.00000 0.00001 0.00001 2.05386 R4 2.53656 0.00002 0.00000 -0.00003 -0.00003 2.53653 R5 2.05388 0.00001 0.00000 0.00001 0.00001 2.05389 R6 2.05456 -0.00004 0.00000 -0.00009 -0.00009 2.05447 R7 2.83903 -0.00018 0.00000 -0.00090 -0.00088 2.83815 R8 6.89152 0.00005 0.00000 0.03803 0.03802 6.92954 R9 2.05416 0.00001 0.00000 0.00001 0.00001 2.05418 R10 2.83565 0.00001 0.00000 0.00007 0.00007 2.83572 R11 6.85835 -0.00004 0.00000 0.02850 0.02847 6.88681 R12 7.01928 0.00002 0.00000 0.03009 0.03010 7.04937 R13 2.09098 0.00001 0.00000 0.00004 0.00004 2.09102 R14 2.11099 0.00001 0.00000 -0.00002 -0.00002 2.11098 R15 2.91078 0.00003 0.00000 -0.00001 0.00000 2.91078 R16 2.09644 -0.00005 0.00000 -0.00032 -0.00029 2.09615 R17 2.10053 -0.00002 0.00000 0.00012 0.00012 2.10064 R18 3.67041 0.00002 0.00000 0.01376 0.01380 3.68421 R19 2.07288 0.00001 0.00000 0.00001 0.00001 2.07289 R20 2.07974 0.00006 0.00000 0.00020 0.00022 2.07996 R21 2.75319 0.00020 0.00000 0.00071 0.00068 2.75388 R22 2.75651 -0.00004 0.00000 -0.00023 -0.00022 2.75629 R23 2.54111 0.00015 0.00000 0.00020 0.00020 2.54131 R24 2.01935 -0.00001 0.00000 0.00005 0.00005 2.01940 R25 2.65590 -0.00003 0.00000 -0.00016 -0.00015 2.65575 R26 2.01831 0.00006 0.00000 0.00027 0.00027 2.01859 R27 2.65367 0.00002 0.00000 0.00008 0.00006 2.65373 A1 2.10447 -0.00002 0.00000 0.00001 0.00001 2.10448 A2 2.04211 0.00001 0.00000 0.00000 0.00001 2.04211 A3 2.13660 0.00001 0.00000 -0.00002 -0.00002 2.13658 A4 2.10531 0.00001 0.00000 -0.00023 -0.00023 2.10508 A5 2.04188 -0.00001 0.00000 0.00010 0.00010 2.04198 A6 2.13599 -0.00001 0.00000 0.00013 0.00013 2.13612 A7 2.13679 0.00000 0.00000 -0.00009 -0.00010 2.13669 A8 2.12817 0.00001 0.00000 0.00033 0.00034 2.12851 A9 1.67914 0.00002 0.00000 0.01213 0.01214 1.69128 A10 2.01788 -0.00001 0.00000 -0.00025 -0.00025 2.01763 A11 1.64628 0.00003 0.00000 -0.00880 -0.00879 1.63749 A12 2.13568 0.00002 0.00000 -0.00005 -0.00005 2.13563 A13 2.12845 -0.00003 0.00000 0.00011 0.00011 2.12857 A14 2.01858 0.00001 0.00000 -0.00005 -0.00006 2.01853 A15 1.61924 0.00005 0.00000 0.00680 0.00679 1.62603 A16 1.92762 0.00000 0.00000 -0.00004 -0.00005 1.92757 A17 1.88312 0.00001 0.00000 0.00021 0.00022 1.88333 A18 1.97995 0.00000 0.00000 -0.00002 -0.00002 1.97994 A19 1.84809 0.00000 0.00000 -0.00008 -0.00008 1.84802 A20 1.91237 0.00000 0.00000 -0.00012 -0.00012 1.91225 A21 1.90772 -0.00001 0.00000 0.00005 0.00004 1.90777 A22 1.97864 0.00003 0.00000 0.00021 0.00019 1.97883 A23 1.92218 0.00001 0.00000 -0.00015 -0.00009 1.92209 A24 1.88561 -0.00001 0.00000 -0.00006 -0.00007 1.88554 A25 1.90657 -0.00001 0.00000 0.00078 0.00073 1.90730 A26 1.91462 -0.00001 0.00000 -0.00027 -0.00026 1.91436 A27 1.85187 -0.00001 0.00000 -0.00058 -0.00057 1.85130 A28 2.50434 0.00002 0.00000 0.00669 0.00660 2.51094 A29 2.03758 0.00001 0.00000 -0.00006 -0.00005 2.03754 A30 1.89396 0.00001 0.00000 -0.00030 -0.00031 1.89365 A31 1.89231 -0.00002 0.00000 0.00018 0.00019 1.89250 A32 1.88798 -0.00003 0.00000 0.00051 0.00052 1.88849 A33 1.88898 -0.00001 0.00000 -0.00033 -0.00035 1.88863 A34 1.85487 0.00004 0.00000 0.00001 0.00002 1.85489 A35 2.38669 -0.00002 0.00000 -0.00014 -0.00013 2.38656 A36 1.92907 0.00005 0.00000 0.00030 0.00029 1.92936 A37 1.96740 -0.00004 0.00000 -0.00017 -0.00016 1.96723 A38 1.47091 -0.00001 0.00000 -0.00829 -0.00828 1.46263 A39 1.69048 0.00001 0.00000 0.00289 0.00289 1.69337 A40 1.54115 -0.00001 0.00000 0.00681 0.00678 1.54792 A41 1.76762 -0.00002 0.00000 -0.00930 -0.00930 1.75831 A42 1.39680 -0.00001 0.00000 0.01016 0.01012 1.40692 A43 2.38512 0.00005 0.00000 0.00018 0.00018 2.38530 A44 1.93119 -0.00004 0.00000 -0.00021 -0.00020 1.93100 A45 1.96687 -0.00001 0.00000 0.00003 0.00002 1.96689 A46 2.35947 0.00000 0.00000 -0.00803 -0.00802 2.35145 A47 1.85486 -0.00005 0.00000 -0.00008 -0.00008 1.85478 A48 1.85423 -0.00001 0.00000 -0.00002 -0.00002 1.85420 D1 -0.18356 0.00002 0.00000 0.00052 0.00053 -0.18304 D2 2.95937 0.00002 0.00000 0.00023 0.00024 2.95960 D3 2.95211 0.00001 0.00000 0.00089 0.00089 2.95300 D4 -0.18815 0.00001 0.00000 0.00060 0.00060 -0.18755 D5 -3.13738 -0.00002 0.00000 0.00047 0.00047 -3.13691 D6 -0.03006 0.00000 0.00000 0.00065 0.00065 -0.02941 D7 0.01047 0.00000 0.00000 0.00008 0.00008 0.01055 D8 3.11778 0.00001 0.00000 0.00026 0.00026 3.11804 D9 -3.13729 0.00000 0.00000 -0.00055 -0.00056 -3.13784 D10 -0.02544 -0.00002 0.00000 -0.00100 -0.00101 -0.02645 D11 1.70319 0.00003 0.00000 -0.00359 -0.00358 1.69961 D12 0.00290 0.00000 0.00000 -0.00025 -0.00025 0.00265 D13 3.11474 -0.00002 0.00000 -0.00070 -0.00070 3.11404 D14 -1.43981 0.00003 0.00000 -0.00329 -0.00328 -1.44309 D15 -1.36707 0.00001 0.00000 -0.01487 -0.01488 -1.38195 D16 1.80252 0.00003 0.00000 -0.01445 -0.01446 1.78806 D17 0.40326 0.00001 0.00000 0.00038 0.00037 0.40363 D18 2.54531 0.00003 0.00000 0.00143 0.00139 2.54671 D19 -1.72248 0.00001 0.00000 0.00063 0.00063 -1.72185 D20 -2.76618 -0.00001 0.00000 -0.00004 -0.00005 -2.76623 D21 -0.62413 0.00001 0.00000 0.00101 0.00097 -0.62315 D22 1.39127 -0.00001 0.00000 0.00021 0.00021 1.39148 D23 -1.34336 -0.00004 0.00000 -0.00847 -0.00849 -1.35185 D24 0.79869 -0.00002 0.00000 -0.00742 -0.00747 0.79123 D25 2.81409 -0.00004 0.00000 -0.00822 -0.00824 2.80585 D26 -1.16050 -0.00007 0.00000 0.00883 0.00882 -1.15168 D27 1.22005 -0.00002 0.00000 0.00838 0.00838 1.22843 D28 -3.09693 -0.00004 0.00000 0.00927 0.00928 -3.08765 D29 0.98290 -0.00005 0.00000 0.00954 0.00949 0.99239 D30 -2.91973 0.00000 0.00000 0.00909 0.00905 -2.91069 D31 -0.95353 -0.00001 0.00000 0.00998 0.00995 -0.94358 D32 2.56283 -0.00003 0.00000 -0.00151 -0.00151 2.56132 D33 -1.70797 -0.00002 0.00000 -0.00150 -0.00150 -1.70947 D34 0.40811 -0.00003 0.00000 -0.00130 -0.00131 0.40680 D35 -0.61089 -0.00001 0.00000 -0.00134 -0.00134 -0.61223 D36 1.40150 -0.00001 0.00000 -0.00133 -0.00133 1.40017 D37 -2.76560 -0.00001 0.00000 -0.00114 -0.00114 -2.76674 D38 2.24008 -0.00001 0.00000 0.01056 0.01057 2.25065 D39 -0.56523 0.00000 0.00000 0.00076 0.00078 -0.56445 D40 -2.71590 -0.00003 0.00000 0.00023 0.00021 -2.71568 D41 1.54422 0.00000 0.00000 0.00064 0.00063 1.54485 D42 -2.72827 0.00001 0.00000 0.00092 0.00094 -2.72733 D43 1.40425 -0.00002 0.00000 0.00039 0.00037 1.40462 D44 -0.61883 0.00000 0.00000 0.00080 0.00079 -0.61803 D45 1.53699 0.00001 0.00000 0.00106 0.00107 1.53806 D46 -0.61368 -0.00002 0.00000 0.00053 0.00051 -0.61318 D47 -2.63675 0.00001 0.00000 0.00093 0.00093 -2.63583 D48 -1.48334 -0.00002 0.00000 -0.02454 -0.02455 -1.50788 D49 0.70051 0.00002 0.00000 -0.02384 -0.02386 0.67666 D50 2.76329 -0.00001 0.00000 -0.02407 -0.02410 2.73918 D51 0.61955 0.00004 0.00000 0.02536 0.02539 0.64494 D52 -3.07821 -0.00001 0.00000 0.00280 0.00282 -3.07539 D53 1.06409 -0.00001 0.00000 0.00282 0.00286 1.06695 D54 -0.93871 -0.00003 0.00000 0.00272 0.00275 -0.93596 D55 2.06191 0.00000 0.00000 -0.00014 -0.00013 2.06178 D56 -1.99513 0.00001 0.00000 -0.00007 -0.00005 -1.99518 D57 0.02999 0.00000 0.00000 -0.00021 -0.00020 0.02979 D58 -2.06352 -0.00001 0.00000 0.00046 0.00046 -2.06306 D59 1.99395 -0.00001 0.00000 0.00064 0.00063 1.99458 D60 -0.03050 0.00001 0.00000 0.00021 0.00019 -0.03031 D61 1.62933 -0.00001 0.00000 -0.00464 -0.00463 1.62470 D62 1.67340 0.00001 0.00000 -0.00809 -0.00806 1.66534 D63 -0.01016 -0.00002 0.00000 -0.00009 -0.00009 -0.01025 D64 3.13046 -0.00002 0.00000 -0.00047 -0.00049 3.12997 D65 -1.50205 0.00002 0.00000 -0.00417 -0.00415 -1.50619 D66 -1.45797 0.00004 0.00000 -0.00762 -0.00758 -1.46555 D67 -3.14153 0.00001 0.00000 0.00038 0.00039 -3.14114 D68 -0.00091 0.00001 0.00000 0.00000 -0.00001 -0.00092 D69 0.02008 -0.00001 0.00000 -0.00013 -0.00011 0.01997 D70 -3.11392 0.00001 0.00000 0.00022 0.00024 -3.11368 D71 1.43405 -0.00002 0.00000 -0.00612 -0.00612 1.42793 D72 1.69858 -0.00003 0.00000 -0.00624 -0.00624 1.69234 D73 -0.01868 -0.00001 0.00000 0.00014 0.00014 -0.01854 D74 3.12219 -0.00001 0.00000 -0.00015 -0.00016 3.12203 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.050930 0.001800 NO RMS Displacement 0.010746 0.001200 NO Predicted change in Energy=-9.848799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225114 0.085783 0.121695 2 6 0 -0.947258 -0.975605 0.826637 3 6 0 -1.819694 -0.677303 1.802124 4 6 0 -0.570012 1.372669 0.287075 5 1 0 0.592731 -0.219664 -0.525676 6 1 0 -0.740939 -1.998554 0.522831 7 1 0 -2.368875 -1.441369 2.346700 8 1 0 -0.057014 2.182941 -0.224701 9 6 0 -1.720032 1.780826 1.160378 10 1 0 -1.512882 2.755386 1.641735 11 1 0 -2.608119 1.946951 0.503434 12 6 0 -2.071598 0.737739 2.237850 13 1 0 -3.132819 0.862239 2.535696 14 1 0 -1.470637 0.928037 3.153446 15 6 0 -5.476423 1.003071 0.948130 16 6 0 -4.317861 0.225388 -0.868947 17 6 0 -4.852268 -0.843796 -0.252707 18 1 0 -6.476459 1.441072 0.841681 19 1 0 -3.696710 0.403161 -1.720135 20 1 0 -4.854967 -1.902325 -0.396019 21 1 0 -4.921028 1.253552 1.864790 22 8 0 -5.596197 -0.447206 0.870383 23 8 0 -4.670865 1.408781 -0.198118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464575 0.000000 3 C 2.439022 1.342276 0.000000 4 C 1.342528 2.438819 2.838920 0.000000 5 H 1.086857 2.184437 3.383473 2.132618 0.000000 6 H 2.184364 1.086872 2.132138 3.383777 2.458149 7 H 3.446527 2.132726 1.087179 3.923873 4.302816 8 H 2.132210 3.445905 3.923781 1.087024 2.507043 9 C 2.487331 2.882096 2.542473 1.500599 3.491936 10 H 3.331012 3.860649 3.450103 2.153140 4.240542 11 H 3.047685 3.377018 3.032312 2.128495 3.999841 12 C 2.883169 2.488215 1.501885 2.542327 3.956305 13 H 3.858112 3.327947 2.152350 3.447436 4.941886 14 H 3.384114 3.051527 2.127211 3.037254 4.371573 15 C 5.394502 4.944012 4.113955 4.964521 6.364104 16 C 4.213246 3.959590 3.767002 4.086443 4.942653 17 C 4.734432 4.053573 3.666954 4.851990 5.487447 18 H 6.436964 6.034287 5.205326 5.932823 7.389260 19 H 3.942720 3.993310 4.134839 3.839932 4.495992 20 H 5.065189 4.198081 3.942765 5.436272 5.703120 21 H 5.143313 4.673088 3.653820 4.629765 6.187588 22 O 5.449141 4.679076 3.896544 5.377242 6.348511 23 O 4.649441 4.538796 4.059789 4.129614 5.519472 6 7 8 9 10 6 H 0.000000 7 H 2.507415 0.000000 8 H 4.302495 5.009234 0.000000 9 C 3.955857 3.494409 2.201311 0.000000 10 H 4.944471 4.340789 2.435329 1.106518 0.000000 11 H 4.365060 3.864657 2.663458 1.117081 1.774497 12 C 3.492743 2.201984 3.494470 1.540317 2.176790 13 H 4.237553 2.434325 4.338735 2.175148 2.647144 14 H 4.002191 2.659277 3.871045 2.182147 2.371974 15 C 5.622761 4.193822 5.669005 3.841930 4.388776 16 C 4.435914 4.113029 4.733063 3.645032 4.535672 17 C 4.340271 3.644345 5.670660 4.323928 5.262559 18 H 6.695438 5.238874 6.549566 4.779184 5.196596 19 H 4.419922 4.658817 4.318718 3.755339 4.648036 20 H 4.216488 3.730367 6.303896 5.080924 6.084098 21 H 5.463534 3.742769 5.374790 3.319727 3.731048 22 O 5.108915 3.685577 6.228919 4.480276 5.246431 23 O 5.251097 4.460786 4.678424 3.269762 3.895030 11 12 13 14 15 11 H 0.000000 12 C 2.181340 0.000000 13 H 2.362625 1.109235 0.000000 14 H 3.058531 1.111613 1.774485 0.000000 15 C 3.052184 3.650563 2.834198 4.573333 0.000000 16 C 2.787548 3.867866 3.660805 4.977956 2.291031 17 C 3.660085 4.054165 3.693541 5.116317 2.289650 18 H 3.915914 4.674052 3.792712 5.537664 1.096927 19 H 2.917632 4.291687 4.317501 5.383557 3.262960 20 H 4.546897 4.653423 4.382186 5.662450 3.261023 21 H 2.771938 2.919672 1.949598 3.697539 1.100668 22 O 3.846459 3.961926 3.249021 4.911610 1.457290 23 O 2.244264 3.624972 3.184027 4.658922 1.458564 16 17 18 19 20 16 C 0.000000 17 C 1.344804 0.000000 18 H 3.010594 3.009370 0.000000 19 H 1.068622 2.245787 3.920097 0.000000 20 H 2.244840 1.068190 3.916560 2.900019 0.000000 21 H 2.982323 2.981173 1.871171 3.882500 3.882677 22 O 2.260927 1.404295 2.083573 3.322944 2.066535 23 O 1.405362 2.260529 2.083842 2.068039 3.322121 21 22 23 21 H 0.000000 22 O 2.082613 0.000000 23 O 2.083811 2.332943 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.664962 0.455576 -0.842644 2 6 0 -2.005657 1.411715 0.049598 3 6 0 -1.276749 0.983254 1.092104 4 6 0 -2.386526 -0.855436 -0.764527 5 1 0 -3.381917 0.857585 -1.553716 6 1 0 -2.137488 2.467114 -0.174112 7 1 0 -0.777859 1.666715 1.774710 8 1 0 -2.855301 -1.589588 -1.414829 9 6 0 -1.372896 -1.395985 0.200957 10 1 0 -1.672204 -2.401432 0.552914 11 1 0 -0.413292 -1.539006 -0.352736 12 6 0 -1.129584 -0.476629 1.412633 13 1 0 -0.120365 -0.676548 1.827254 14 1 0 -1.849674 -0.725528 2.222080 15 6 0 2.402817 -0.771896 0.539956 16 6 0 1.514701 0.225962 -1.321321 17 6 0 1.999656 1.206730 -0.539394 18 1 0 3.393385 -1.242510 0.516563 19 1 0 1.003235 0.157860 -2.257119 20 1 0 2.055410 2.272872 -0.574929 21 1 0 1.725786 -1.082803 1.350163 22 8 0 2.578926 0.672334 0.622893 23 8 0 1.739259 -1.030394 -0.732945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8531935 0.6917773 0.6630026 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.6420754073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003226 -0.000214 -0.000471 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586179961047E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9984 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 -0.000000489 0.000005610 0.000006131 2 6 0.000058463 0.000003356 -0.000013305 3 6 -0.000044126 -0.000055148 0.000022056 4 6 0.000001625 -0.000012008 -0.000001938 5 1 -0.000002713 0.000000492 -0.000002762 6 1 0.000000533 0.000001640 0.000000323 7 1 -0.000012566 0.000004790 -0.000018717 8 1 -0.000002864 -0.000001209 -0.000003148 9 6 0.000001753 0.000011260 -0.000008257 10 1 0.000008395 -0.000002494 0.000001539 11 1 -0.000007042 0.000007934 0.000006703 12 6 0.000021816 0.000032015 0.000017559 13 1 0.000005575 -0.000000167 -0.000002486 14 1 -0.000008703 0.000003381 0.000004329 15 6 0.000017456 -0.000006571 0.000013488 16 6 -0.000067309 0.000054118 -0.000017437 17 6 0.000064068 -0.000033270 0.000020182 18 1 0.000003602 0.000007628 -0.000002982 19 1 0.000011603 -0.000002430 0.000014177 20 1 -0.000032290 0.000012998 -0.000018554 21 1 -0.000026826 0.000013727 -0.000056522 22 8 -0.000000713 -0.000025735 0.000038955 23 8 0.000010751 -0.000019919 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067309 RMS 0.000022504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043015 RMS 0.000010483 Search for a saddle point. Step number 67 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00098 0.00006 0.00008 0.00037 0.00129 Eigenvalues --- 0.00566 0.00746 0.00886 0.00963 0.01030 Eigenvalues --- 0.01482 0.01613 0.01710 0.01879 0.02150 Eigenvalues --- 0.02432 0.02513 0.02691 0.03154 0.03329 Eigenvalues --- 0.03401 0.03748 0.03963 0.04736 0.05518 Eigenvalues --- 0.05639 0.05795 0.06321 0.07160 0.07701 Eigenvalues --- 0.08165 0.08711 0.09748 0.10435 0.10703 Eigenvalues --- 0.10978 0.13005 0.14315 0.14959 0.20775 Eigenvalues --- 0.22505 0.23241 0.23572 0.23943 0.24291 Eigenvalues --- 0.24736 0.24974 0.25258 0.25687 0.26465 Eigenvalues --- 0.27305 0.27380 0.28053 0.31445 0.31673 Eigenvalues --- 0.32842 0.34860 0.38383 0.39727 0.41997 Eigenvalues --- 0.64216 0.64974 0.71287 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.87806 0.20137 0.15305 -0.15014 -0.14527 D61 D66 D65 R12 A39 1 0.14314 0.14099 0.13109 0.08283 0.05937 RFO step: Lambda0=4.554764020D-09 Lambda=-7.58167148D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00909088 RMS(Int)= 0.00009164 Iteration 2 RMS(Cart)= 0.00010767 RMS(Int)= 0.00003885 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76765 0.00000 0.00000 -0.00006 -0.00007 2.76757 R2 2.53701 -0.00001 0.00000 -0.00005 -0.00006 2.53695 R3 2.05386 0.00000 0.00000 0.00001 0.00001 2.05388 R4 2.53653 0.00004 0.00000 0.00000 0.00000 2.53654 R5 2.05389 0.00000 0.00000 0.00001 0.00001 2.05390 R6 2.05447 -0.00001 0.00000 -0.00002 -0.00003 2.05444 R7 2.83815 0.00004 0.00000 0.00017 0.00021 2.83836 R8 6.92954 0.00002 0.00000 0.00346 0.00347 6.93301 R9 2.05418 0.00000 0.00000 0.00002 0.00002 2.05420 R10 2.83572 0.00000 0.00000 -0.00003 -0.00003 2.83569 R11 6.88681 -0.00001 0.00000 -0.00626 -0.00629 6.88052 R12 7.04937 0.00000 0.00000 -0.01640 -0.01643 7.03295 R13 2.09102 0.00000 0.00000 0.00003 0.00003 2.09105 R14 2.11098 0.00000 0.00000 -0.00005 -0.00005 2.11093 R15 2.91078 0.00001 0.00000 0.00008 0.00008 2.91086 R16 2.09615 0.00000 0.00000 0.00015 0.00020 2.09635 R17 2.10064 0.00000 0.00000 -0.00008 -0.00008 2.10057 R18 3.68421 0.00001 0.00000 -0.01116 -0.01111 3.67310 R19 2.07289 0.00000 0.00000 0.00001 0.00001 2.07290 R20 2.07996 -0.00004 0.00000 -0.00008 -0.00006 2.07990 R21 2.75388 0.00002 0.00000 -0.00008 -0.00012 2.75376 R22 2.75629 -0.00002 0.00000 -0.00001 0.00000 2.75628 R23 2.54131 0.00001 0.00000 0.00004 0.00005 2.54136 R24 2.01940 0.00000 0.00000 0.00002 0.00002 2.01943 R25 2.65575 -0.00004 0.00000 -0.00011 -0.00009 2.65566 R26 2.01859 -0.00001 0.00000 -0.00011 -0.00010 2.01848 R27 2.65373 0.00002 0.00000 0.00018 0.00014 2.65388 A1 2.10448 0.00001 0.00000 0.00006 0.00006 2.10454 A2 2.04211 0.00000 0.00000 -0.00002 -0.00002 2.04209 A3 2.13658 0.00000 0.00000 -0.00004 -0.00004 2.13654 A4 2.10508 0.00000 0.00000 0.00009 0.00010 2.10519 A5 2.04198 0.00000 0.00000 -0.00005 -0.00005 2.04193 A6 2.13612 0.00000 0.00000 -0.00005 -0.00005 2.13607 A7 2.13669 0.00001 0.00000 0.00006 0.00006 2.13675 A8 2.12851 -0.00002 0.00000 0.00009 0.00009 2.12860 A9 1.69128 0.00002 0.00000 0.01253 0.01253 1.70381 A10 2.01763 0.00001 0.00000 -0.00015 -0.00014 2.01748 A11 1.63749 0.00000 0.00000 -0.00893 -0.00888 1.62860 A12 2.13563 -0.00001 0.00000 -0.00007 -0.00008 2.13555 A13 2.12857 0.00001 0.00000 0.00016 0.00017 2.12874 A14 2.01853 0.00000 0.00000 -0.00008 -0.00009 2.01844 A15 1.62603 0.00001 0.00000 0.00673 0.00676 1.63279 A16 1.92757 0.00000 0.00000 -0.00020 -0.00021 1.92736 A17 1.88333 0.00001 0.00000 0.00018 0.00019 1.88352 A18 1.97994 0.00000 0.00000 0.00029 0.00030 1.98024 A19 1.84802 0.00000 0.00000 -0.00011 -0.00010 1.84791 A20 1.91225 0.00000 0.00000 -0.00005 -0.00005 1.91220 A21 1.90777 0.00000 0.00000 -0.00014 -0.00015 1.90762 A22 1.97883 0.00000 0.00000 0.00023 0.00021 1.97905 A23 1.92209 -0.00001 0.00000 -0.00011 0.00003 1.92213 A24 1.88554 0.00000 0.00000 0.00004 0.00001 1.88555 A25 1.90730 0.00000 0.00000 -0.00044 -0.00056 1.90673 A26 1.91436 0.00000 0.00000 0.00011 0.00013 1.91449 A27 1.85130 0.00000 0.00000 0.00018 0.00019 1.85149 A28 2.51094 0.00001 0.00000 0.01146 0.01128 2.52222 A29 2.03754 0.00000 0.00000 -0.00004 -0.00003 2.03751 A30 1.89365 0.00001 0.00000 0.00017 0.00012 1.89376 A31 1.89250 -0.00001 0.00000 -0.00002 0.00002 1.89251 A32 1.88849 0.00000 0.00000 -0.00004 0.00002 1.88852 A33 1.88863 0.00000 0.00000 -0.00006 -0.00013 1.88850 A34 1.85489 0.00001 0.00000 -0.00001 -0.00001 1.85488 A35 2.38656 -0.00001 0.00000 -0.00014 -0.00013 2.38642 A36 1.92936 0.00001 0.00000 0.00014 0.00013 1.92949 A37 1.96723 -0.00001 0.00000 0.00000 0.00000 1.96723 A38 1.46263 0.00001 0.00000 0.00067 0.00072 1.46335 A39 1.69337 0.00001 0.00000 -0.00322 -0.00322 1.69015 A40 1.54792 -0.00001 0.00000 0.00379 0.00371 1.55163 A41 1.75831 0.00001 0.00000 0.00106 0.00109 1.75940 A42 1.40692 -0.00001 0.00000 0.00614 0.00607 1.41299 A43 2.38530 0.00000 0.00000 0.00030 0.00031 2.38560 A44 1.93100 0.00000 0.00000 -0.00021 -0.00020 1.93079 A45 1.96689 0.00000 0.00000 -0.00009 -0.00010 1.96679 A46 2.35145 0.00001 0.00000 -0.01139 -0.01135 2.34010 A47 1.85478 -0.00002 0.00000 0.00010 0.00012 1.85489 A48 1.85420 0.00000 0.00000 0.00000 -0.00001 1.85419 D1 -0.18304 0.00000 0.00000 0.00052 0.00054 -0.18250 D2 2.95960 0.00000 0.00000 0.00039 0.00040 2.96001 D3 2.95300 0.00001 0.00000 0.00060 0.00061 2.95361 D4 -0.18755 0.00000 0.00000 0.00047 0.00047 -0.18707 D5 -3.13691 0.00000 0.00000 0.00000 -0.00001 -3.13692 D6 -0.02941 0.00000 0.00000 0.00013 0.00013 -0.02928 D7 0.01055 0.00000 0.00000 -0.00008 -0.00008 0.01047 D8 3.11804 0.00000 0.00000 0.00005 0.00006 3.11811 D9 -3.13784 0.00000 0.00000 -0.00012 -0.00012 -3.13796 D10 -0.02645 -0.00001 0.00000 0.00014 0.00012 -0.02632 D11 1.69961 0.00000 0.00000 -0.00239 -0.00236 1.69725 D12 0.00265 0.00000 0.00000 0.00002 0.00002 0.00267 D13 3.11404 0.00000 0.00000 0.00028 0.00027 3.11431 D14 -1.44309 0.00000 0.00000 -0.00225 -0.00222 -1.44530 D15 -1.38195 -0.00001 0.00000 -0.01299 -0.01300 -1.39494 D16 1.78806 -0.00001 0.00000 -0.01324 -0.01323 1.77483 D17 0.40363 0.00001 0.00000 -0.00133 -0.00133 0.40229 D18 2.54671 0.00000 0.00000 -0.00182 -0.00189 2.54482 D19 -1.72185 0.00001 0.00000 -0.00164 -0.00164 -1.72350 D20 -2.76623 0.00000 0.00000 -0.00108 -0.00110 -2.76733 D21 -0.62315 0.00000 0.00000 -0.00157 -0.00166 -0.62481 D22 1.39148 0.00000 0.00000 -0.00139 -0.00141 1.39007 D23 -1.35185 -0.00001 0.00000 -0.01052 -0.01055 -1.36240 D24 0.79123 -0.00002 0.00000 -0.01101 -0.01110 0.78012 D25 2.80585 -0.00001 0.00000 -0.01083 -0.01086 2.79500 D26 -1.15168 0.00000 0.00000 0.00715 0.00714 -1.14454 D27 1.22843 0.00001 0.00000 0.00759 0.00759 1.23602 D28 -3.08765 0.00000 0.00000 0.00788 0.00785 -3.07980 D29 0.99239 -0.00002 0.00000 0.00755 0.00749 0.99988 D30 -2.91069 -0.00001 0.00000 0.00799 0.00794 -2.90275 D31 -0.94358 -0.00001 0.00000 0.00828 0.00820 -0.93538 D32 2.56132 0.00000 0.00000 -0.00131 -0.00132 2.56000 D33 -1.70947 0.00000 0.00000 -0.00143 -0.00145 -1.71092 D34 0.40680 0.00000 0.00000 -0.00130 -0.00131 0.40549 D35 -0.61223 0.00000 0.00000 -0.00118 -0.00118 -0.61341 D36 1.40017 0.00000 0.00000 -0.00131 -0.00131 1.39885 D37 -2.76674 0.00000 0.00000 -0.00117 -0.00117 -2.76792 D38 2.25065 0.00000 0.00000 0.00824 0.00827 2.25892 D39 -0.56445 0.00000 0.00000 0.00181 0.00184 -0.56261 D40 -2.71568 0.00000 0.00000 0.00213 0.00207 -2.71362 D41 1.54485 0.00000 0.00000 0.00210 0.00209 1.54694 D42 -2.72733 0.00000 0.00000 0.00191 0.00194 -2.72539 D43 1.40462 0.00001 0.00000 0.00222 0.00217 1.40679 D44 -0.61803 0.00001 0.00000 0.00220 0.00219 -0.61584 D45 1.53806 0.00000 0.00000 0.00214 0.00218 1.54024 D46 -0.61318 0.00001 0.00000 0.00246 0.00241 -0.61077 D47 -2.63583 0.00001 0.00000 0.00243 0.00243 -2.63340 D48 -1.50788 0.00001 0.00000 -0.02969 -0.02973 -1.53761 D49 0.67666 0.00001 0.00000 -0.02978 -0.02983 0.64683 D50 2.73918 0.00001 0.00000 -0.02978 -0.02986 2.70932 D51 0.64494 0.00001 0.00000 0.04166 0.04171 0.68665 D52 -3.07539 0.00000 0.00000 -0.01189 -0.01180 -3.08719 D53 1.06695 0.00000 0.00000 -0.01206 -0.01196 1.05499 D54 -0.93596 -0.00002 0.00000 -0.01199 -0.01190 -0.94786 D55 2.06178 0.00000 0.00000 -0.00064 -0.00061 2.06117 D56 -1.99518 -0.00001 0.00000 -0.00061 -0.00055 -1.99573 D57 0.02979 0.00000 0.00000 -0.00070 -0.00068 0.02911 D58 -2.06306 0.00000 0.00000 0.00059 0.00059 -2.06247 D59 1.99458 0.00001 0.00000 0.00069 0.00070 1.99528 D60 -0.03031 0.00001 0.00000 0.00077 0.00074 -0.02957 D61 1.62470 0.00000 0.00000 -0.00439 -0.00435 1.62035 D62 1.66534 0.00000 0.00000 -0.00700 -0.00696 1.65838 D63 -0.01025 -0.00002 0.00000 -0.00038 -0.00040 -0.01065 D64 3.12997 0.00000 0.00000 -0.00002 -0.00005 3.12992 D65 -1.50619 0.00001 0.00000 -0.00424 -0.00420 -1.51039 D66 -1.46555 0.00001 0.00000 -0.00685 -0.00682 -1.47237 D67 -3.14114 -0.00001 0.00000 -0.00024 -0.00025 -3.14139 D68 -0.00092 0.00001 0.00000 0.00013 0.00009 -0.00083 D69 0.01997 -0.00001 0.00000 -0.00057 -0.00053 0.01944 D70 -3.11368 0.00000 0.00000 -0.00046 -0.00042 -3.11409 D71 1.42793 0.00001 0.00000 0.00255 0.00258 1.43051 D72 1.69234 0.00001 0.00000 0.00373 0.00374 1.69609 D73 -0.01854 0.00000 0.00000 0.00037 0.00038 -0.01816 D74 3.12203 0.00001 0.00000 0.00064 0.00064 3.12267 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.035314 0.001800 NO RMS Displacement 0.009141 0.001200 NO Predicted change in Energy=-3.713095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213238 0.089071 0.125782 2 6 0 -0.934977 -0.975938 0.825581 3 6 0 -1.814821 -0.682268 1.795810 4 6 0 -0.564458 1.374339 0.290185 5 1 0 0.609610 -0.212389 -0.517115 6 1 0 -0.722251 -1.997750 0.522346 7 1 0 -2.364004 -1.449133 2.336403 8 1 0 -0.051808 2.187123 -0.217962 9 6 0 -1.721086 1.777219 1.157160 10 1 0 -1.519860 2.751655 1.641311 11 1 0 -2.605775 1.941727 0.495284 12 6 0 -2.076094 0.731390 2.230901 13 1 0 -3.140263 0.851237 2.520412 14 1 0 -1.483086 0.923350 3.151273 15 6 0 -5.479388 1.011054 0.949176 16 6 0 -4.325457 0.223151 -0.866384 17 6 0 -4.860021 -0.842465 -0.244073 18 1 0 -6.479045 1.449809 0.842235 19 1 0 -3.705850 0.396001 -1.719724 20 1 0 -4.864881 -1.901597 -0.382375 21 1 0 -4.922147 1.265417 1.863608 22 8 0 -5.600961 -0.439385 0.878778 23 8 0 -4.675178 1.410156 -0.200331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464538 0.000000 3 C 2.439062 1.342278 0.000000 4 C 1.342497 2.438798 2.839004 0.000000 5 H 1.086864 2.184397 3.383529 2.132575 0.000000 6 H 2.184303 1.086877 2.132114 3.383752 2.458017 7 H 3.446551 2.132748 1.087164 3.923948 4.302846 8 H 2.132145 3.445857 3.923888 1.087034 2.506916 9 C 2.487406 2.882323 2.542782 1.500581 3.491974 10 H 3.330682 3.860370 3.450029 2.152982 4.240165 11 H 3.048458 3.378378 3.033534 2.128607 4.000483 12 C 2.883459 2.488381 1.501998 2.542598 3.956680 13 H 3.857800 3.327808 2.152553 3.447073 4.941601 14 H 3.385577 3.052305 2.127285 3.038600 4.373368 15 C 5.409286 4.961360 4.124704 4.972201 6.381436 16 C 4.232342 3.974408 3.769662 4.099756 4.966546 17 C 4.753645 4.070374 3.668791 4.863282 5.512569 18 H 6.451764 6.051547 5.216325 5.940774 7.406738 19 H 3.962125 4.004815 4.134929 3.855545 4.521018 20 H 5.085152 4.214280 3.941335 5.447727 5.730762 21 H 5.155352 4.690277 3.667908 4.634326 6.200975 22 O 5.465695 4.697034 3.903177 5.385387 6.369555 23 O 4.664818 4.553575 4.067488 4.140037 5.537327 6 7 8 9 10 6 H 0.000000 7 H 2.507416 0.000000 8 H 4.302408 5.009330 0.000000 9 C 3.956141 3.494754 2.201243 0.000000 10 H 4.944199 4.340778 2.435317 1.106535 0.000000 11 H 4.366677 3.866019 2.663021 1.117057 1.774422 12 C 3.492886 2.201977 3.494828 1.540361 2.176806 13 H 4.237425 2.434777 4.338414 2.174848 2.647662 14 H 4.002868 2.658704 3.872651 2.182253 2.371505 15 C 5.644948 4.205061 5.674855 3.841237 4.380252 16 C 4.454668 4.111165 4.747812 3.645903 4.533569 17 C 4.363854 3.641017 5.683133 4.321934 5.256334 18 H 6.717787 5.250711 6.555687 4.779598 5.189109 19 H 4.433823 4.653734 4.337676 3.758126 4.650185 20 H 4.241362 3.721675 6.317463 5.078120 6.077601 21 H 5.485104 3.759842 5.376121 3.317801 3.719392 22 O 5.133941 3.690820 6.236544 4.477081 5.236371 23 O 5.268938 4.466774 4.688234 3.271724 3.891953 11 12 13 14 15 11 H 0.000000 12 C 2.181249 0.000000 13 H 2.361354 1.109340 0.000000 14 H 3.058072 1.111572 1.774661 0.000000 15 C 3.054477 3.647388 2.822381 4.563700 0.000000 16 C 2.786567 3.861492 3.642742 4.971009 2.290984 17 C 3.657869 4.043855 3.669955 5.103937 2.289758 18 H 3.919769 4.672312 3.784446 5.528872 1.096930 19 H 2.916453 4.286727 4.301847 5.380093 3.262937 20 H 4.543676 4.641031 4.356441 5.648322 3.261009 21 H 2.774039 2.918922 1.943720 3.688121 1.100638 22 O 3.845504 3.952674 3.227337 4.896752 1.457226 23 O 2.246971 3.623099 3.173452 4.653996 1.458562 16 17 18 19 20 16 C 0.000000 17 C 1.344830 0.000000 18 H 3.010317 3.009290 0.000000 19 H 1.068635 2.245764 3.919791 0.000000 20 H 2.244949 1.068134 3.916263 2.900141 0.000000 21 H 2.982485 2.981500 1.871132 3.882723 3.883001 22 O 2.260852 1.404371 2.083608 3.322880 2.066490 23 O 1.405316 2.260615 2.083855 2.068010 3.322173 21 22 23 21 H 0.000000 22 O 2.082553 0.000000 23 O 2.083695 2.332884 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.680081 0.436227 -0.841357 2 6 0 -2.021287 1.408584 0.033504 3 6 0 -1.281218 0.999093 1.075774 4 6 0 -2.391647 -0.871615 -0.748327 5 1 0 -3.405022 0.823821 -1.552345 6 1 0 -2.162732 2.460007 -0.202731 7 1 0 -0.782277 1.694970 1.745653 8 1 0 -2.859882 -1.617421 -1.385644 9 6 0 -1.367345 -1.392597 0.216622 10 1 0 -1.657869 -2.394941 0.584482 11 1 0 -0.411072 -1.537504 -0.342271 12 6 0 -1.120257 -0.455473 1.413893 13 1 0 -0.105645 -0.642668 1.821516 14 1 0 -1.830995 -0.699039 2.233112 15 6 0 2.408343 -0.766769 0.544686 16 6 0 1.518956 0.216605 -1.323621 17 6 0 2.002049 1.203721 -0.548514 18 1 0 3.399753 -1.235759 0.524418 19 1 0 1.007921 0.141156 -2.259106 20 1 0 2.056485 2.269603 -0.591459 21 1 0 1.731933 -1.073440 1.356983 22 8 0 2.581692 0.678264 0.617748 23 8 0 1.745098 -1.035195 -0.726320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8578815 0.6894884 0.6602902 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5284994372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005771 -0.000556 -0.001032 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586184282068E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9984 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 0.000010834 -0.000009152 0.000003415 2 6 0.000029846 -0.000008229 0.000004156 3 6 -0.000071498 0.000043821 0.000023768 4 6 -0.000005155 0.000014735 0.000004225 5 1 -0.000001050 -0.000000564 -0.000004455 6 1 0.000004796 -0.000002434 0.000003603 7 1 -0.000008125 0.000003168 -0.000010435 8 1 -0.000003586 0.000001712 -0.000005438 9 6 0.000005650 0.000000125 -0.000003746 10 1 0.000005756 -0.000002058 0.000005715 11 1 -0.000001054 0.000008993 0.000002256 12 6 0.000033414 -0.000010445 -0.000033877 13 1 0.000017677 -0.000038180 0.000020573 14 1 -0.000007764 0.000002308 0.000002212 15 6 0.000002660 0.000016287 -0.000018522 16 6 -0.000048499 0.000003940 -0.000031332 17 6 0.000034215 0.000067763 0.000050506 18 1 -0.000001546 0.000004192 -0.000002003 19 1 0.000009774 0.000000267 0.000010211 20 1 -0.000017754 -0.000008755 -0.000027127 21 1 -0.000000777 0.000007482 -0.000019786 22 8 -0.000003285 -0.000070929 0.000031813 23 8 0.000015472 -0.000024049 -0.000005732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071498 RMS 0.000022575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038069 RMS 0.000010049 Search for a saddle point. Step number 68 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00096 0.00006 0.00008 0.00037 0.00122 Eigenvalues --- 0.00564 0.00746 0.00886 0.00963 0.01018 Eigenvalues --- 0.01482 0.01610 0.01707 0.01878 0.02150 Eigenvalues --- 0.02432 0.02511 0.02689 0.03149 0.03329 Eigenvalues --- 0.03401 0.03746 0.03961 0.04737 0.05520 Eigenvalues --- 0.05628 0.05794 0.06323 0.07162 0.07701 Eigenvalues --- 0.08166 0.08710 0.09744 0.10435 0.10703 Eigenvalues --- 0.10978 0.13012 0.14314 0.14957 0.20771 Eigenvalues --- 0.22499 0.23245 0.23573 0.23944 0.24290 Eigenvalues --- 0.24735 0.24974 0.25258 0.25689 0.26465 Eigenvalues --- 0.27305 0.27380 0.28053 0.31450 0.31675 Eigenvalues --- 0.32820 0.34851 0.38382 0.39724 0.41995 Eigenvalues --- 0.64216 0.64975 0.71286 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.87992 0.19836 0.15126 -0.14670 -0.14312 D61 D66 D65 R12 A39 1 0.14275 0.13829 0.12978 0.09079 0.06170 RFO step: Lambda0=1.884661160D-09 Lambda=-3.05945534D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318851 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76757 0.00001 0.00000 0.00004 0.00004 2.76761 R2 2.53695 0.00001 0.00000 0.00005 0.00004 2.53700 R3 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 R4 2.53654 0.00002 0.00000 0.00003 0.00003 2.53657 R5 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R6 2.05444 0.00000 0.00000 -0.00001 -0.00001 2.05443 R7 2.83836 -0.00004 0.00000 -0.00027 -0.00027 2.83809 R8 6.93301 0.00001 0.00000 -0.00327 -0.00327 6.92974 R9 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R10 2.83569 -0.00001 0.00000 0.00001 0.00001 2.83570 R11 6.88052 -0.00001 0.00000 -0.00774 -0.00774 6.87279 R12 7.03295 0.00000 0.00000 -0.01294 -0.01294 7.02001 R13 2.09105 0.00000 0.00000 0.00002 0.00002 2.09107 R14 2.11093 0.00000 0.00000 -0.00004 -0.00004 2.11089 R15 2.91086 0.00000 0.00000 -0.00004 -0.00004 2.91082 R16 2.09635 -0.00001 0.00000 -0.00004 -0.00004 2.09631 R17 2.10057 0.00000 0.00000 0.00003 0.00003 2.10059 R18 3.67310 0.00001 0.00000 -0.00155 -0.00155 3.67155 R19 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 R20 2.07990 0.00000 0.00000 0.00005 0.00006 2.07996 R21 2.75376 0.00002 0.00000 0.00023 0.00022 2.75398 R22 2.75628 0.00000 0.00000 -0.00001 -0.00001 2.75627 R23 2.54136 -0.00001 0.00000 -0.00003 -0.00003 2.54133 R24 2.01943 0.00000 0.00000 -0.00001 -0.00001 2.01942 R25 2.65566 -0.00003 0.00000 -0.00003 -0.00003 2.65563 R26 2.01848 0.00001 0.00000 0.00013 0.00013 2.01861 R27 2.65388 -0.00001 0.00000 -0.00007 -0.00007 2.65380 A1 2.10454 0.00000 0.00000 0.00001 0.00001 2.10455 A2 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 A3 2.13654 0.00000 0.00000 -0.00002 -0.00002 2.13653 A4 2.10519 0.00000 0.00000 -0.00006 -0.00006 2.10512 A5 2.04193 0.00000 0.00000 0.00002 0.00002 2.04195 A6 2.13607 0.00000 0.00000 0.00004 0.00004 2.13611 A7 2.13675 0.00000 0.00000 -0.00007 -0.00007 2.13668 A8 2.12860 -0.00001 0.00000 -0.00004 -0.00004 2.12856 A9 1.70381 0.00001 0.00000 0.00464 0.00464 1.70845 A10 2.01748 0.00001 0.00000 0.00011 0.00011 2.01759 A11 1.62860 0.00001 0.00000 -0.00252 -0.00252 1.62608 A12 2.13555 0.00000 0.00000 0.00000 0.00000 2.13555 A13 2.12874 0.00000 0.00000 0.00000 0.00000 2.12874 A14 2.01844 0.00000 0.00000 0.00000 0.00000 2.01843 A15 1.63279 0.00001 0.00000 0.00277 0.00277 1.63556 A16 1.92736 0.00000 0.00000 -0.00002 -0.00002 1.92733 A17 1.88352 0.00000 0.00000 0.00012 0.00012 1.88365 A18 1.98024 0.00000 0.00000 -0.00009 -0.00009 1.98015 A19 1.84791 0.00000 0.00000 -0.00002 -0.00002 1.84790 A20 1.91220 0.00000 0.00000 -0.00007 -0.00007 1.91214 A21 1.90762 0.00000 0.00000 0.00008 0.00008 1.90770 A22 1.97905 0.00002 0.00000 0.00007 0.00007 1.97911 A23 1.92213 -0.00002 0.00000 -0.00025 -0.00024 1.92188 A24 1.88555 0.00000 0.00000 0.00003 0.00002 1.88557 A25 1.90673 0.00001 0.00000 0.00031 0.00030 1.90704 A26 1.91449 -0.00001 0.00000 -0.00006 -0.00006 1.91443 A27 1.85149 0.00000 0.00000 -0.00011 -0.00011 1.85138 A28 2.52222 -0.00001 0.00000 0.00241 0.00239 2.52461 A29 2.03751 0.00000 0.00000 0.00005 0.00005 2.03756 A30 1.89376 0.00000 0.00000 0.00000 -0.00001 1.89376 A31 1.89251 -0.00001 0.00000 0.00006 0.00006 1.89258 A32 1.88852 -0.00001 0.00000 -0.00007 -0.00005 1.88846 A33 1.88850 0.00000 0.00000 -0.00009 -0.00010 1.88840 A34 1.85488 0.00001 0.00000 0.00005 0.00005 1.85493 A35 2.38642 0.00000 0.00000 0.00005 0.00005 2.38647 A36 1.92949 0.00000 0.00000 -0.00007 -0.00007 1.92942 A37 1.96723 0.00000 0.00000 0.00002 0.00002 1.96725 A38 1.46335 0.00001 0.00000 0.00163 0.00164 1.46499 A39 1.69015 0.00001 0.00000 -0.00213 -0.00213 1.68802 A40 1.55163 -0.00001 0.00000 0.00108 0.00106 1.55269 A41 1.75940 0.00001 0.00000 0.00196 0.00197 1.76137 A42 1.41299 -0.00001 0.00000 0.00171 0.00170 1.41469 A43 2.38560 -0.00002 0.00000 -0.00040 -0.00040 2.38521 A44 1.93079 0.00003 0.00000 0.00020 0.00020 1.93099 A45 1.96679 -0.00001 0.00000 0.00020 0.00020 1.96699 A46 2.34010 0.00002 0.00000 -0.00437 -0.00437 2.33572 A47 1.85489 -0.00004 0.00000 -0.00018 -0.00018 1.85472 A48 1.85419 0.00000 0.00000 0.00003 0.00002 1.85422 D1 -0.18250 0.00001 0.00000 0.00006 0.00006 -0.18244 D2 2.96001 0.00001 0.00000 -0.00013 -0.00013 2.95988 D3 2.95361 0.00000 0.00000 0.00033 0.00033 2.95394 D4 -0.18707 0.00001 0.00000 0.00014 0.00014 -0.18693 D5 -3.13692 0.00000 0.00000 0.00038 0.00038 -3.13654 D6 -0.02928 0.00000 0.00000 0.00039 0.00039 -0.02889 D7 0.01047 0.00000 0.00000 0.00009 0.00009 0.01056 D8 3.11811 0.00000 0.00000 0.00010 0.00010 3.11821 D9 -3.13796 0.00000 0.00000 -0.00042 -0.00042 -3.13838 D10 -0.02632 -0.00001 0.00000 -0.00060 -0.00061 -0.02693 D11 1.69725 0.00001 0.00000 -0.00062 -0.00062 1.69663 D12 0.00267 0.00000 0.00000 -0.00022 -0.00022 0.00245 D13 3.11431 -0.00001 0.00000 -0.00040 -0.00041 3.11390 D14 -1.44530 0.00001 0.00000 -0.00042 -0.00042 -1.44572 D15 -1.39494 0.00000 0.00000 -0.00409 -0.00409 -1.39903 D16 1.77483 0.00001 0.00000 -0.00391 -0.00391 1.77092 D17 0.40229 0.00001 0.00000 0.00070 0.00070 0.40299 D18 2.54482 0.00002 0.00000 0.00096 0.00096 2.54577 D19 -1.72350 0.00001 0.00000 0.00071 0.00071 -1.72278 D20 -2.76733 0.00000 0.00000 0.00052 0.00052 -2.76682 D21 -0.62481 0.00001 0.00000 0.00078 0.00078 -0.62403 D22 1.39007 0.00000 0.00000 0.00053 0.00053 1.39059 D23 -1.36240 -0.00001 0.00000 -0.00319 -0.00320 -1.36560 D24 0.78012 0.00000 0.00000 -0.00293 -0.00294 0.77719 D25 2.79500 -0.00001 0.00000 -0.00318 -0.00318 2.79181 D26 -1.14454 0.00001 0.00000 0.00214 0.00214 -1.14240 D27 1.23602 -0.00001 0.00000 0.00190 0.00190 1.23792 D28 -3.07980 -0.00002 0.00000 0.00217 0.00217 -3.07763 D29 0.99988 0.00001 0.00000 0.00232 0.00231 1.00219 D30 -2.90275 -0.00001 0.00000 0.00208 0.00208 -2.90067 D31 -0.93538 -0.00002 0.00000 0.00235 0.00234 -0.93304 D32 2.56000 -0.00001 0.00000 -0.00047 -0.00047 2.55952 D33 -1.71092 -0.00001 0.00000 -0.00044 -0.00044 -1.71136 D34 0.40549 -0.00001 0.00000 -0.00030 -0.00030 0.40519 D35 -0.61341 -0.00001 0.00000 -0.00047 -0.00047 -0.61388 D36 1.39885 0.00000 0.00000 -0.00043 -0.00043 1.39842 D37 -2.76792 0.00000 0.00000 -0.00030 -0.00030 -2.76821 D38 2.25892 0.00000 0.00000 0.00208 0.00208 2.26100 D39 -0.56261 0.00000 0.00000 -0.00024 -0.00024 -0.56285 D40 -2.71362 0.00000 0.00000 -0.00020 -0.00020 -2.71382 D41 1.54694 0.00000 0.00000 -0.00021 -0.00021 1.54673 D42 -2.72539 0.00000 0.00000 -0.00010 -0.00010 -2.72549 D43 1.40679 0.00000 0.00000 -0.00005 -0.00005 1.40673 D44 -0.61584 0.00000 0.00000 -0.00006 -0.00006 -0.61590 D45 1.54024 0.00000 0.00000 -0.00009 -0.00009 1.54015 D46 -0.61077 0.00000 0.00000 -0.00004 -0.00005 -0.61081 D47 -2.63340 0.00000 0.00000 -0.00005 -0.00005 -2.63345 D48 -1.53761 0.00000 0.00000 -0.01111 -0.01112 -1.54873 D49 0.64683 0.00001 0.00000 -0.01098 -0.01099 0.63584 D50 2.70932 0.00000 0.00000 -0.01095 -0.01096 2.69836 D51 0.68665 0.00002 0.00000 0.01702 0.01703 0.70367 D52 -3.08719 0.00000 0.00000 -0.00671 -0.00670 -3.09389 D53 1.05499 0.00001 0.00000 -0.00670 -0.00669 1.04830 D54 -0.94786 0.00000 0.00000 -0.00667 -0.00666 -0.95452 D55 2.06117 0.00000 0.00000 -0.00052 -0.00052 2.06066 D56 -1.99573 -0.00001 0.00000 -0.00050 -0.00049 -1.99622 D57 0.02911 0.00000 0.00000 -0.00061 -0.00061 0.02850 D58 -2.06247 0.00000 0.00000 0.00075 0.00075 -2.06172 D59 1.99528 0.00000 0.00000 0.00070 0.00071 1.99598 D60 -0.02957 0.00000 0.00000 0.00080 0.00079 -0.02877 D61 1.62035 0.00000 0.00000 -0.00182 -0.00181 1.61854 D62 1.65838 0.00000 0.00000 -0.00263 -0.00263 1.65575 D63 -0.01065 -0.00002 0.00000 -0.00045 -0.00045 -0.01110 D64 3.12992 0.00000 0.00000 -0.00006 -0.00006 3.12985 D65 -1.51039 0.00001 0.00000 -0.00142 -0.00142 -1.51181 D66 -1.47237 0.00001 0.00000 -0.00224 -0.00224 -1.47460 D67 -3.14139 -0.00001 0.00000 -0.00005 -0.00006 -3.14145 D68 -0.00083 0.00001 0.00000 0.00034 0.00033 -0.00050 D69 0.01944 -0.00001 0.00000 -0.00071 -0.00071 0.01873 D70 -3.11409 0.00000 0.00000 -0.00042 -0.00042 -3.11451 D71 1.43051 0.00000 0.00000 0.00233 0.00234 1.43285 D72 1.69609 0.00000 0.00000 0.00288 0.00289 1.69897 D73 -0.01816 0.00000 0.00000 0.00019 0.00019 -0.01797 D74 3.12267 0.00001 0.00000 0.00048 0.00048 3.12315 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011317 0.001800 NO RMS Displacement 0.003190 0.001200 NO Predicted change in Energy=-1.522826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209127 0.089993 0.127503 2 6 0 -0.931194 -0.976216 0.825173 3 6 0 -1.813943 -0.683940 1.793202 4 6 0 -0.562512 1.374761 0.291372 5 1 0 0.615599 -0.210175 -0.513594 6 1 0 -0.716411 -1.997649 0.522116 7 1 0 -2.363722 -1.451695 2.331912 8 1 0 -0.049896 2.188357 -0.215514 9 6 0 -1.721585 1.775869 1.155907 10 1 0 -1.522543 2.750280 1.641040 11 1 0 -2.605003 1.939731 0.492215 12 6 0 -2.077622 0.729099 2.228360 13 1 0 -3.142476 0.847328 2.515933 14 1 0 -1.486702 0.921312 3.150039 15 6 0 -5.480563 1.013913 0.949512 16 6 0 -4.328295 0.222857 -0.865738 17 6 0 -4.861387 -0.841706 -0.240400 18 1 0 -6.480641 1.451672 0.842422 19 1 0 -3.709887 0.394261 -1.720234 20 1 0 -4.865782 -1.901143 -0.376895 21 1 0 -4.922678 1.270751 1.862896 22 8 0 -5.601128 -0.436892 0.882569 23 8 0 -4.677540 1.411007 -0.201513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464557 0.000000 3 C 2.439049 1.342293 0.000000 4 C 1.342521 2.438844 2.838982 0.000000 5 H 1.086867 2.184419 3.383554 2.132590 0.000000 6 H 2.184332 1.086876 2.132150 3.383796 2.458050 7 H 3.446520 2.132716 1.087158 3.923902 4.302863 8 H 2.132169 3.445902 3.923887 1.087036 2.506929 9 C 2.487432 2.882373 2.542702 1.500585 3.491996 10 H 3.330613 3.860324 3.449918 2.152978 4.240094 11 H 3.048732 3.378645 3.033479 2.128684 4.000753 12 C 2.883284 2.488238 1.501855 2.542510 3.956512 13 H 3.857809 3.327724 2.152236 3.447182 4.941606 14 H 3.385116 3.051918 2.127188 3.038374 4.372887 15 C 5.414551 4.967175 4.127786 4.974996 6.387665 16 C 4.239307 3.979604 3.770173 4.104498 4.975300 17 C 4.758880 4.074304 3.667061 4.865781 5.520040 18 H 6.457335 6.057335 5.219472 5.944226 7.413309 19 H 3.970143 4.009793 4.135378 3.861853 4.531132 20 H 5.089546 4.216805 3.937591 5.449428 5.737909 21 H 5.159781 4.696560 3.672861 4.635898 6.205913 22 O 5.470046 4.701324 3.902955 5.386952 6.375607 23 O 4.671192 4.559388 4.070365 4.144599 5.544632 6 7 8 9 10 6 H 0.000000 7 H 2.507401 0.000000 8 H 4.302439 5.009306 0.000000 9 C 3.956197 3.494638 2.201246 0.000000 10 H 4.944155 4.340677 2.435413 1.106548 0.000000 11 H 4.366994 3.865808 2.662943 1.117034 1.774403 12 C 3.492752 2.201916 3.494799 1.540339 2.176748 13 H 4.237333 2.434302 4.338572 2.175038 2.647800 14 H 4.002456 2.658882 3.872565 2.182200 2.371389 15 C 5.652373 4.207725 5.677037 3.840976 4.377111 16 C 4.461221 4.109579 4.752965 3.646071 4.532555 17 C 4.370179 3.636922 5.686154 4.319691 5.252624 18 H 6.725085 5.253298 6.558690 4.780376 5.187188 19 H 4.439625 4.651838 4.344940 3.759572 4.651179 20 H 4.246742 3.714828 6.320033 5.075025 6.073307 21 H 5.492978 3.765626 5.376410 3.316923 3.714720 22 O 5.140657 3.689338 6.238100 4.474582 5.231463 23 O 5.275710 4.468451 4.692500 3.273130 3.891357 11 12 13 14 15 11 H 0.000000 12 C 2.181275 0.000000 13 H 2.361706 1.109320 0.000000 14 H 3.058071 1.111586 1.774584 0.000000 15 C 3.055341 3.646448 2.819233 4.560901 0.000000 16 C 2.785935 3.859437 3.637559 4.968798 2.290988 17 C 3.655733 4.038756 3.661265 5.098216 2.289671 18 H 3.921915 4.672207 3.782753 5.526826 1.096931 19 H 2.916193 4.285768 4.297946 5.379581 3.262945 20 H 4.540792 4.634584 4.346532 5.641250 3.261115 21 H 2.774512 2.919126 1.942901 3.685753 1.100668 22 O 3.844149 3.947884 3.219018 4.890260 1.457345 23 O 2.248603 3.623376 3.171540 4.653401 1.458557 16 17 18 19 20 16 C 0.000000 17 C 1.344816 0.000000 18 H 3.010049 3.008998 0.000000 19 H 1.068630 2.245769 3.919490 0.000000 20 H 2.244825 1.068203 3.916105 2.899920 0.000000 21 H 2.982753 2.981624 1.871189 3.883030 3.883403 22 O 2.260962 1.404332 2.083706 3.322979 2.066643 23 O 1.405300 2.260537 2.083898 2.068004 3.322128 21 22 23 21 H 0.000000 22 O 2.082638 0.000000 23 O 2.083638 2.333020 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.685389 0.428598 -0.840848 2 6 0 -2.026418 1.407307 0.026801 3 6 0 -1.282029 1.005193 1.068885 4 6 0 -2.393282 -0.878008 -0.741776 5 1 0 -3.413336 0.810560 -1.551818 6 1 0 -2.171206 2.457090 -0.214635 7 1 0 -0.782529 1.705905 1.733276 8 1 0 -2.861297 -1.628353 -1.373909 9 6 0 -1.365007 -1.391278 0.223088 10 1 0 -1.652185 -2.392240 0.597325 11 1 0 -0.409962 -1.537097 -0.337619 12 6 0 -1.116911 -0.447000 1.414487 13 1 0 -0.100861 -0.629373 1.820656 14 1 0 -1.824952 -0.687706 2.236899 15 6 0 2.410578 -0.764200 0.546854 16 6 0 1.520619 0.212053 -1.324919 17 6 0 2.001306 1.202262 -0.552289 18 1 0 3.402936 -1.231252 0.528227 19 1 0 1.010426 0.132933 -2.260554 20 1 0 2.053905 2.268156 -0.598776 21 1 0 1.734450 -1.069930 1.359782 22 8 0 2.581021 0.681491 0.615990 23 8 0 1.748206 -1.037523 -0.723559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8594855 0.6888771 0.6595004 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5002996459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002414 -0.000190 -0.000439 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586186078972E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9984 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 -0.000002455 0.000006113 0.000002897 2 6 0.000028660 0.000006956 -0.000006082 3 6 -0.000012923 -0.000047124 -0.000009822 4 6 0.000001991 -0.000012515 -0.000001325 5 1 -0.000001529 0.000000358 -0.000000959 6 1 0.000001107 0.000001177 0.000000295 7 1 -0.000011026 0.000000808 -0.000001405 8 1 -0.000001338 -0.000001147 -0.000001079 9 6 0.000000625 0.000006010 -0.000001890 10 1 0.000005258 -0.000001620 -0.000000123 11 1 -0.000002968 0.000006862 0.000002892 12 6 0.000008690 0.000036801 0.000010666 13 1 -0.000004099 -0.000000177 0.000015179 14 1 -0.000003396 0.000002017 0.000003847 15 6 0.000012674 -0.000014538 0.000002320 16 6 -0.000033547 0.000018853 -0.000003360 17 6 0.000024050 -0.000019711 0.000007544 18 1 0.000002239 0.000000481 -0.000000921 19 1 0.000007651 -0.000001552 0.000006440 20 1 -0.000024043 0.000015683 -0.000001922 21 1 -0.000013182 -0.000001715 -0.000029474 22 8 0.000021267 0.000006283 0.000008483 23 8 -0.000003704 -0.000008303 -0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047124 RMS 0.000012753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040012 RMS 0.000006437 Search for a saddle point. Step number 69 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00094 0.00006 0.00009 0.00037 0.00113 Eigenvalues --- 0.00563 0.00746 0.00885 0.00961 0.01011 Eigenvalues --- 0.01482 0.01608 0.01707 0.01878 0.02149 Eigenvalues --- 0.02432 0.02510 0.02688 0.03143 0.03329 Eigenvalues --- 0.03400 0.03743 0.03961 0.04737 0.05522 Eigenvalues --- 0.05626 0.05794 0.06323 0.07162 0.07701 Eigenvalues --- 0.08166 0.08709 0.09743 0.10435 0.10703 Eigenvalues --- 0.10978 0.13018 0.14314 0.14957 0.20767 Eigenvalues --- 0.22497 0.23247 0.23573 0.23945 0.24291 Eigenvalues --- 0.24735 0.24975 0.25258 0.25690 0.26465 Eigenvalues --- 0.27306 0.27380 0.28053 0.31453 0.31676 Eigenvalues --- 0.32814 0.34848 0.38381 0.39723 0.41995 Eigenvalues --- 0.64215 0.64976 0.71285 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 D61 1 -0.88353 0.19052 0.14638 -0.14167 0.13998 A40 D66 D65 R12 A39 1 -0.13991 0.13271 0.12631 0.07497 0.05983 RFO step: Lambda0=4.515900969D-09 Lambda=-1.47978144D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269550 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 -0.00002 -0.00002 2.76759 R2 2.53700 -0.00001 0.00000 -0.00003 -0.00003 2.53696 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53657 0.00002 0.00000 0.00002 0.00002 2.53658 R5 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R6 2.05443 0.00000 0.00000 0.00001 0.00001 2.05444 R7 2.83809 0.00004 0.00000 0.00019 0.00019 2.83828 R8 6.92974 0.00001 0.00000 -0.00278 -0.00277 6.92697 R9 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R10 2.83570 0.00000 0.00000 0.00000 0.00000 2.83570 R11 6.87279 0.00000 0.00000 -0.00675 -0.00676 6.86603 R12 7.02001 0.00000 0.00000 -0.01110 -0.01110 7.00890 R13 2.09107 0.00000 0.00000 0.00001 0.00001 2.09108 R14 2.11089 0.00000 0.00000 -0.00003 -0.00003 2.11086 R15 2.91082 0.00000 0.00000 0.00001 0.00001 2.91082 R16 2.09631 0.00001 0.00000 -0.00001 -0.00001 2.09630 R17 2.10059 0.00000 0.00000 -0.00002 -0.00002 2.10058 R18 3.67155 0.00000 0.00000 0.00127 0.00128 3.67283 R19 2.07290 0.00000 0.00000 0.00002 0.00002 2.07292 R20 2.07996 -0.00002 0.00000 -0.00017 -0.00017 2.07979 R21 2.75398 -0.00001 0.00000 -0.00008 -0.00008 2.75390 R22 2.75627 -0.00001 0.00000 -0.00003 -0.00003 2.75624 R23 2.54133 0.00000 0.00000 0.00001 0.00001 2.54134 R24 2.01942 0.00000 0.00000 0.00001 0.00001 2.01943 R25 2.65563 -0.00002 0.00000 -0.00006 -0.00006 2.65558 R26 2.01861 -0.00001 0.00000 -0.00010 -0.00010 2.01851 R27 2.65380 -0.00001 0.00000 0.00007 0.00007 2.65387 A1 2.10455 0.00001 0.00000 0.00001 0.00001 2.10456 A2 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A3 2.13653 0.00000 0.00000 -0.00001 -0.00001 2.13652 A4 2.10512 0.00000 0.00000 0.00004 0.00004 2.10517 A5 2.04195 0.00000 0.00000 -0.00003 -0.00003 2.04192 A6 2.13611 0.00000 0.00000 -0.00001 -0.00001 2.13610 A7 2.13668 0.00001 0.00000 0.00016 0.00017 2.13684 A8 2.12856 -0.00001 0.00000 -0.00013 -0.00013 2.12843 A9 1.70845 0.00001 0.00000 0.00371 0.00371 1.71216 A10 2.01759 0.00000 0.00000 -0.00004 -0.00004 2.01756 A11 1.62608 0.00000 0.00000 -0.00193 -0.00193 1.62416 A12 2.13555 0.00000 0.00000 -0.00002 -0.00002 2.13553 A13 2.12874 0.00001 0.00000 0.00004 0.00004 2.12878 A14 2.01843 0.00000 0.00000 -0.00002 -0.00002 2.01842 A15 1.63556 0.00001 0.00000 0.00258 0.00258 1.63814 A16 1.92733 0.00000 0.00000 -0.00009 -0.00009 1.92724 A17 1.88365 0.00000 0.00000 0.00013 0.00013 1.88378 A18 1.98015 0.00000 0.00000 -0.00002 -0.00002 1.98013 A19 1.84790 0.00000 0.00000 -0.00001 -0.00001 1.84789 A20 1.91214 0.00000 0.00000 -0.00001 -0.00001 1.91212 A21 1.90770 0.00000 0.00000 0.00001 0.00001 1.90771 A22 1.97911 0.00000 0.00000 -0.00002 -0.00003 1.97909 A23 1.92188 -0.00001 0.00000 0.00002 0.00003 1.92191 A24 1.88557 0.00000 0.00000 -0.00001 -0.00001 1.88557 A25 1.90704 0.00001 0.00000 -0.00003 -0.00004 1.90700 A26 1.91443 0.00000 0.00000 0.00003 0.00003 1.91446 A27 1.85138 0.00000 0.00000 0.00002 0.00002 1.85140 A28 2.52461 -0.00001 0.00000 0.00183 0.00181 2.52642 A29 2.03756 0.00000 0.00000 -0.00010 -0.00010 2.03747 A30 1.89376 0.00000 0.00000 0.00011 0.00010 1.89386 A31 1.89258 -0.00001 0.00000 -0.00007 -0.00007 1.89251 A32 1.88846 0.00000 0.00000 -0.00011 -0.00010 1.88836 A33 1.88840 0.00001 0.00000 0.00018 0.00017 1.88857 A34 1.85493 0.00001 0.00000 0.00000 0.00000 1.85493 A35 2.38647 0.00000 0.00000 -0.00008 -0.00008 2.38639 A36 1.92942 0.00000 0.00000 0.00009 0.00009 1.92951 A37 1.96725 0.00000 0.00000 -0.00001 -0.00001 1.96724 A38 1.46499 0.00001 0.00000 0.00132 0.00133 1.46631 A39 1.68802 0.00000 0.00000 -0.00159 -0.00159 1.68642 A40 1.55269 -0.00001 0.00000 0.00083 0.00083 1.55352 A41 1.76137 0.00001 0.00000 0.00160 0.00161 1.76298 A42 1.41469 -0.00001 0.00000 0.00147 0.00146 1.41615 A43 2.38521 0.00000 0.00000 0.00028 0.00028 2.38548 A44 1.93099 0.00000 0.00000 -0.00013 -0.00013 1.93086 A45 1.96699 0.00000 0.00000 -0.00014 -0.00014 1.96684 A46 2.33572 0.00001 0.00000 -0.00427 -0.00427 2.33145 A47 1.85472 0.00000 0.00000 0.00008 0.00009 1.85480 A48 1.85422 0.00000 0.00000 0.00000 0.00000 1.85422 D1 -0.18244 0.00000 0.00000 0.00005 0.00005 -0.18239 D2 2.95988 0.00000 0.00000 -0.00023 -0.00023 2.95965 D3 2.95394 0.00000 0.00000 0.00024 0.00024 2.95418 D4 -0.18693 0.00000 0.00000 -0.00004 -0.00004 -0.18697 D5 -3.13654 0.00000 0.00000 0.00023 0.00023 -3.13631 D6 -0.02889 0.00000 0.00000 0.00032 0.00032 -0.02857 D7 0.01056 0.00000 0.00000 0.00003 0.00003 0.01059 D8 3.11821 0.00000 0.00000 0.00012 0.00012 3.11833 D9 -3.13838 0.00000 0.00000 -0.00048 -0.00048 -3.13886 D10 -0.02693 0.00000 0.00000 -0.00049 -0.00049 -0.02742 D11 1.69663 0.00000 0.00000 -0.00041 -0.00041 1.69622 D12 0.00245 0.00000 0.00000 -0.00018 -0.00018 0.00227 D13 3.11390 0.00000 0.00000 -0.00020 -0.00020 3.11371 D14 -1.44572 0.00000 0.00000 -0.00012 -0.00012 -1.44584 D15 -1.39903 -0.00001 0.00000 -0.00326 -0.00327 -1.40230 D16 1.77092 0.00000 0.00000 -0.00325 -0.00325 1.76766 D17 0.40299 0.00000 0.00000 0.00054 0.00054 0.40353 D18 2.54577 0.00001 0.00000 0.00049 0.00049 2.54626 D19 -1.72278 0.00000 0.00000 0.00052 0.00052 -1.72226 D20 -2.76682 0.00000 0.00000 0.00053 0.00053 -2.76629 D21 -0.62403 0.00000 0.00000 0.00048 0.00048 -0.62355 D22 1.39059 0.00000 0.00000 0.00051 0.00051 1.39111 D23 -1.36560 -0.00001 0.00000 -0.00262 -0.00262 -1.36822 D24 0.77719 0.00000 0.00000 -0.00267 -0.00267 0.77452 D25 2.79181 -0.00001 0.00000 -0.00264 -0.00264 2.78918 D26 -1.14240 0.00000 0.00000 0.00214 0.00214 -1.14026 D27 1.23792 0.00001 0.00000 0.00254 0.00254 1.24046 D28 -3.07763 0.00001 0.00000 0.00245 0.00245 -3.07518 D29 1.00219 0.00000 0.00000 0.00220 0.00219 1.00439 D30 -2.90067 0.00000 0.00000 0.00260 0.00260 -2.89807 D31 -0.93304 0.00000 0.00000 0.00251 0.00251 -0.93053 D32 2.55952 0.00000 0.00000 -0.00034 -0.00034 2.55918 D33 -1.71136 0.00000 0.00000 -0.00032 -0.00032 -1.71168 D34 0.40519 0.00000 0.00000 -0.00023 -0.00023 0.40495 D35 -0.61388 0.00000 0.00000 -0.00026 -0.00026 -0.61413 D36 1.39842 0.00000 0.00000 -0.00024 -0.00024 1.39818 D37 -2.76821 0.00000 0.00000 -0.00015 -0.00015 -2.76837 D38 2.26100 0.00000 0.00000 0.00248 0.00248 2.26348 D39 -0.56285 0.00000 0.00000 -0.00017 -0.00017 -0.56303 D40 -2.71382 0.00001 0.00000 -0.00016 -0.00016 -2.71398 D41 1.54673 0.00000 0.00000 -0.00018 -0.00018 1.54655 D42 -2.72549 0.00000 0.00000 -0.00003 -0.00002 -2.72551 D43 1.40673 0.00001 0.00000 -0.00001 -0.00001 1.40672 D44 -0.61590 0.00000 0.00000 -0.00003 -0.00003 -0.61594 D45 1.54015 0.00000 0.00000 -0.00001 -0.00001 1.54014 D46 -0.61081 0.00001 0.00000 0.00000 0.00000 -0.61081 D47 -2.63345 0.00000 0.00000 -0.00002 -0.00002 -2.63347 D48 -1.54873 0.00001 0.00000 -0.00884 -0.00884 -1.55757 D49 0.63584 0.00001 0.00000 -0.00888 -0.00888 0.62696 D50 2.69836 0.00001 0.00000 -0.00885 -0.00886 2.68950 D51 0.70367 0.00000 0.00000 0.01425 0.01425 0.71792 D52 -3.09389 0.00000 0.00000 -0.00579 -0.00578 -3.09967 D53 1.04830 0.00000 0.00000 -0.00577 -0.00576 1.04254 D54 -0.95452 -0.00001 0.00000 -0.00580 -0.00580 -0.96032 D55 2.06066 0.00000 0.00000 -0.00103 -0.00103 2.05963 D56 -1.99622 -0.00001 0.00000 -0.00115 -0.00115 -1.99736 D57 0.02850 0.00000 0.00000 -0.00100 -0.00100 0.02750 D58 -2.06172 0.00000 0.00000 0.00086 0.00086 -2.06086 D59 1.99598 0.00000 0.00000 0.00090 0.00091 1.99689 D60 -0.02877 0.00000 0.00000 0.00095 0.00094 -0.02783 D61 1.61854 0.00000 0.00000 -0.00180 -0.00180 1.61674 D62 1.65575 0.00000 0.00000 -0.00252 -0.00252 1.65323 D63 -0.01110 -0.00001 0.00000 -0.00087 -0.00087 -0.01197 D64 3.12985 0.00000 0.00000 -0.00038 -0.00038 3.12947 D65 -1.51181 0.00000 0.00000 -0.00152 -0.00151 -1.51332 D66 -1.47460 0.00000 0.00000 -0.00224 -0.00224 -1.47684 D67 -3.14145 -0.00001 0.00000 -0.00058 -0.00058 3.14115 D68 -0.00050 0.00000 0.00000 -0.00010 -0.00010 -0.00060 D69 0.01873 0.00000 0.00000 -0.00055 -0.00054 0.01818 D70 -3.11451 0.00000 0.00000 -0.00033 -0.00033 -3.11484 D71 1.43285 0.00001 0.00000 0.00244 0.00244 1.43529 D72 1.69897 0.00001 0.00000 0.00296 0.00296 1.70193 D73 -0.01797 0.00000 0.00000 0.00070 0.00070 -0.01727 D74 3.12315 0.00001 0.00000 0.00106 0.00106 3.12421 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010033 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-7.142799D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205851 0.090931 0.128707 2 6 0 -0.928063 -0.976374 0.824530 3 6 0 -1.813035 -0.685550 1.790978 4 6 0 -0.560950 1.375224 0.292452 5 1 0 0.620310 -0.208061 -0.511093 6 1 0 -0.711713 -1.997412 0.521261 7 1 0 -2.363373 -1.454036 2.328078 8 1 0 -0.048382 2.189569 -0.213280 9 6 0 -1.721848 1.774775 1.155258 10 1 0 -1.524419 2.749092 1.641251 11 1 0 -2.604365 1.938239 0.490296 12 6 0 -2.078631 0.727098 2.226581 13 1 0 -3.144030 0.844271 2.512543 14 1 0 -1.489309 0.919274 3.149279 15 6 0 -5.481729 1.016504 0.949350 16 6 0 -4.330540 0.222245 -0.865137 17 6 0 -4.862460 -0.841351 -0.237149 18 1 0 -6.482204 1.453220 0.841586 19 1 0 -3.712976 0.392178 -1.720543 20 1 0 -4.867043 -1.900997 -0.371586 21 1 0 -4.923888 1.275896 1.861929 22 8 0 -5.601018 -0.434521 0.885916 23 8 0 -4.679521 1.411559 -0.202924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464548 0.000000 3 C 2.439080 1.342302 0.000000 4 C 1.342503 2.438830 2.839029 0.000000 5 H 1.086868 2.184412 3.383592 2.132569 0.000000 6 H 2.184301 1.086875 2.132152 3.383748 2.458010 7 H 3.446601 2.132822 1.087161 3.923929 4.302989 8 H 2.132143 3.445880 3.923948 1.087037 2.506885 9 C 2.487445 2.882411 2.542765 1.500586 3.492000 10 H 3.330499 3.860281 3.449997 2.152915 4.239952 11 H 3.048961 3.378857 3.033521 2.128774 4.000990 12 C 2.883242 2.488245 1.501953 2.542494 3.956470 13 H 3.857861 3.327859 2.152338 3.447175 4.941663 14 H 3.384859 3.051710 2.127261 3.038289 4.372608 15 C 5.418950 4.972224 4.130937 4.977375 6.392756 16 C 4.244764 3.983530 3.770527 4.108429 4.982111 17 C 4.763088 4.077361 3.665593 4.867923 5.526018 18 H 6.461938 6.062318 5.222722 5.947175 7.418579 19 H 3.976229 4.013237 4.135463 3.867014 4.538769 20 H 5.093602 4.219145 3.934585 5.451331 5.744261 21 H 5.164113 4.702715 3.678275 4.637710 6.210595 22 O 5.473325 4.704665 3.902687 5.387918 6.380269 23 O 4.676298 4.564134 4.073114 4.148415 5.550347 6 7 8 9 10 6 H 0.000000 7 H 2.507554 0.000000 8 H 4.302368 5.009346 0.000000 9 C 3.956225 3.494608 2.201236 0.000000 10 H 4.944104 4.340721 2.435372 1.106554 0.000000 11 H 4.367200 3.865625 2.662938 1.117020 1.774391 12 C 3.492783 2.201982 3.494804 1.540342 2.176746 13 H 4.237515 2.434270 4.338545 2.175009 2.647760 14 H 4.002273 2.659127 3.872561 2.182218 2.371416 15 C 5.658621 4.210535 5.678824 3.841104 4.375030 16 C 4.465969 4.108076 4.757327 3.646590 4.532246 17 C 4.374970 3.633347 5.688796 4.318144 5.249971 18 H 6.731124 5.256098 6.561176 4.781504 5.186366 19 H 4.443355 4.649868 4.351058 3.761170 4.652578 20 H 4.251263 3.708952 6.322760 5.072948 6.070253 21 H 5.500395 3.771745 5.376974 3.316824 3.711522 22 O 5.145959 3.688033 6.239058 4.472303 5.227292 23 O 5.281006 4.470140 4.696047 3.274815 3.891612 11 12 13 14 15 11 H 0.000000 12 C 2.181272 0.000000 13 H 2.361670 1.109315 0.000000 14 H 3.058076 1.111577 1.774587 0.000000 15 C 3.056067 3.646389 2.817458 4.559447 0.000000 16 C 2.785950 3.858068 3.633655 4.967291 2.290949 17 C 3.654353 4.034812 3.654468 5.093707 2.289738 18 H 3.923810 4.673000 3.782370 5.526260 1.096944 19 H 2.916699 4.285212 4.295009 5.379376 3.262912 20 H 4.538974 4.629535 4.338603 5.635557 3.261062 21 H 2.774934 2.920555 1.943577 3.685211 1.100578 22 O 3.842711 3.943849 3.212167 4.884846 1.457301 23 O 2.250381 3.624308 3.170695 4.653714 1.458540 16 17 18 19 20 16 C 0.000000 17 C 1.344822 0.000000 18 H 3.009629 3.008704 0.000000 19 H 1.068635 2.245744 3.919048 0.000000 20 H 2.244902 1.068149 3.915521 2.900036 0.000000 21 H 2.983141 2.982053 1.871067 3.883473 3.883873 22 O 2.260894 1.404369 2.083752 3.322914 2.066539 23 O 1.405270 2.260585 2.083843 2.067974 3.322144 21 22 23 21 H 0.000000 22 O 2.082458 0.000000 23 O 2.083683 2.332968 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.689547 0.422452 -0.840547 2 6 0 -2.030567 1.406184 0.021380 3 6 0 -1.282861 1.010085 1.063405 4 6 0 -2.394542 -0.883107 -0.736616 5 1 0 -3.419801 0.799916 -1.551554 6 1 0 -2.177914 2.454616 -0.224339 7 1 0 -0.782846 1.714531 1.723452 8 1 0 -2.862353 -1.637045 -1.364614 9 6 0 -1.363267 -1.390278 0.228273 10 1 0 -1.647904 -2.390111 0.607452 11 1 0 -0.409103 -1.536848 -0.333708 12 6 0 -1.114468 -0.440381 1.415053 13 1 0 -0.097283 -0.619214 1.819941 14 1 0 -1.820428 -0.678717 2.239929 15 6 0 2.412672 -0.762510 0.548067 16 6 0 1.521994 0.209073 -1.325744 17 6 0 2.000702 1.201456 -0.554666 18 1 0 3.405929 -1.227705 0.530146 19 1 0 1.012388 0.127522 -2.261496 20 1 0 2.052297 2.267259 -0.603086 21 1 0 1.737292 -1.068264 1.361484 22 8 0 2.580211 0.683578 0.615045 23 8 0 1.750916 -1.039051 -0.721950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8606626 0.6883545 0.6588384 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4727808118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001814 -0.000137 -0.000358 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586186677252E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 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 0.000003013 -0.000009321 0.000000158 2 6 -0.000000935 -0.000004913 0.000001788 3 6 -0.000008373 0.000018975 0.000002950 4 6 -0.000000728 0.000008358 0.000000124 5 1 0.000000257 -0.000000692 -0.000000719 6 1 0.000001311 -0.000001271 0.000001178 7 1 0.000003216 0.000004587 -0.000004856 8 1 -0.000000554 0.000000594 -0.000000995 9 6 -0.000000839 0.000001753 0.000002453 10 1 0.000001280 -0.000000192 0.000001710 11 1 0.000000270 0.000003946 0.000000498 12 6 0.000006855 -0.000009690 -0.000012385 13 1 0.000000205 -0.000008167 0.000018508 14 1 -0.000002249 -0.000001375 0.000001160 15 6 -0.000004596 -0.000008400 -0.000007507 16 6 -0.000008600 -0.000006905 -0.000018657 17 6 -0.000008317 0.000039565 0.000027918 18 1 -0.000002875 -0.000002990 0.000000460 19 1 0.000004994 0.000000317 0.000002081 20 1 -0.000000613 -0.000007843 -0.000007558 21 1 0.000011515 0.000012760 -0.000007794 22 8 -0.000002543 -0.000026861 -0.000000446 23 8 0.000008307 -0.000002238 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039565 RMS 0.000009163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016261 RMS 0.000004157 Search for a saddle point. Step number 70 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 40 41 46 47 48 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00093 0.00005 0.00011 0.00035 0.00106 Eigenvalues --- 0.00562 0.00745 0.00885 0.00959 0.01004 Eigenvalues --- 0.01482 0.01607 0.01706 0.01876 0.02149 Eigenvalues --- 0.02432 0.02510 0.02688 0.03137 0.03328 Eigenvalues --- 0.03400 0.03739 0.03961 0.04737 0.05523 Eigenvalues --- 0.05624 0.05794 0.06323 0.07161 0.07701 Eigenvalues --- 0.08167 0.08708 0.09741 0.10435 0.10703 Eigenvalues --- 0.10978 0.13023 0.14314 0.14957 0.20764 Eigenvalues --- 0.22495 0.23249 0.23574 0.23945 0.24292 Eigenvalues --- 0.24735 0.24975 0.25259 0.25691 0.26464 Eigenvalues --- 0.27306 0.27380 0.28053 0.31455 0.31676 Eigenvalues --- 0.32810 0.34845 0.38379 0.39723 0.41994 Eigenvalues --- 0.64214 0.64977 0.71284 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.87911 0.19276 0.15174 -0.14672 -0.14368 D61 D66 D65 R12 D53 1 0.14343 0.13645 0.12814 0.09011 -0.06019 RFO step: Lambda0=3.096939918D-10 Lambda=-5.86113133D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077795 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76759 0.00000 0.00000 0.00001 0.00001 2.76761 R2 2.53696 0.00001 0.00000 0.00003 0.00003 2.53699 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53658 0.00000 0.00000 0.00000 0.00000 2.53658 R5 2.05390 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05444 -0.00001 0.00000 -0.00002 -0.00002 2.05442 R7 2.83828 -0.00001 0.00000 -0.00013 -0.00013 2.83815 R8 6.92697 0.00000 0.00000 -0.00243 -0.00243 6.92454 R9 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R10 2.83570 0.00000 0.00000 0.00002 0.00002 2.83572 R11 6.86603 0.00000 0.00000 -0.00166 -0.00166 6.86437 R12 7.00890 0.00000 0.00000 -0.00268 -0.00267 7.00623 R13 2.09108 0.00000 0.00000 0.00000 0.00000 2.09109 R14 2.11086 0.00000 0.00000 -0.00001 -0.00001 2.11085 R15 2.91082 0.00000 0.00000 -0.00001 -0.00001 2.91081 R16 2.09630 0.00000 0.00000 -0.00004 -0.00004 2.09626 R17 2.10058 0.00000 0.00000 0.00002 0.00002 2.10060 R18 3.67283 0.00000 0.00000 -0.00012 -0.00012 3.67271 R19 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R20 2.07979 0.00001 0.00000 0.00005 0.00005 2.07984 R21 2.75390 0.00000 0.00000 0.00012 0.00012 2.75402 R22 2.75624 0.00000 0.00000 -0.00001 -0.00001 2.75623 R23 2.54134 0.00000 0.00000 0.00000 0.00000 2.54134 R24 2.01943 0.00000 0.00000 -0.00001 -0.00001 2.01942 R25 2.65558 -0.00001 0.00000 -0.00001 -0.00001 2.65557 R26 2.01851 0.00001 0.00000 0.00006 0.00006 2.01857 R27 2.65387 -0.00001 0.00000 -0.00003 -0.00003 2.65384 A1 2.10456 0.00000 0.00000 -0.00001 -0.00001 2.10455 A2 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A3 2.13652 0.00000 0.00000 0.00000 0.00000 2.13652 A4 2.10517 0.00000 0.00000 -0.00005 -0.00005 2.10512 A5 2.04192 0.00000 0.00000 0.00002 0.00002 2.04194 A6 2.13610 0.00000 0.00000 0.00002 0.00002 2.13612 A7 2.13684 0.00000 0.00000 -0.00006 -0.00006 2.13678 A8 2.12843 0.00000 0.00000 0.00004 0.00004 2.12846 A9 1.71216 0.00000 0.00000 -0.00070 -0.00070 1.71146 A10 2.01756 0.00000 0.00000 0.00003 0.00003 2.01758 A11 1.62416 0.00001 0.00000 0.00045 0.00045 1.62461 A12 2.13553 0.00000 0.00000 0.00001 0.00001 2.13554 A13 2.12878 0.00000 0.00000 -0.00001 -0.00001 2.12877 A14 2.01842 0.00000 0.00000 0.00000 0.00000 2.01842 A15 1.63814 0.00000 0.00000 -0.00053 -0.00053 1.63761 A16 1.92724 0.00000 0.00000 0.00002 0.00002 1.92726 A17 1.88378 0.00000 0.00000 -0.00002 -0.00002 1.88376 A18 1.98013 0.00000 0.00000 -0.00005 -0.00005 1.98008 A19 1.84789 0.00000 0.00000 0.00001 0.00001 1.84790 A20 1.91212 0.00000 0.00000 -0.00001 -0.00001 1.91211 A21 1.90771 0.00000 0.00000 0.00005 0.00005 1.90776 A22 1.97909 0.00000 0.00000 -0.00001 -0.00001 1.97908 A23 1.92191 0.00000 0.00000 -0.00006 -0.00006 1.92184 A24 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 A25 1.90700 0.00000 0.00000 0.00020 0.00020 1.90720 A26 1.91446 0.00000 0.00000 -0.00004 -0.00004 1.91442 A27 1.85140 0.00000 0.00000 -0.00010 -0.00010 1.85130 A28 2.52642 -0.00001 0.00000 -0.00130 -0.00130 2.52512 A29 2.03747 0.00000 0.00000 0.00002 0.00002 2.03749 A30 1.89386 0.00000 0.00000 -0.00005 -0.00005 1.89381 A31 1.89251 0.00000 0.00000 0.00004 0.00004 1.89255 A32 1.88836 0.00000 0.00000 0.00007 0.00007 1.88843 A33 1.88857 0.00000 0.00000 -0.00010 -0.00010 1.88847 A34 1.85493 0.00001 0.00000 0.00002 0.00002 1.85495 A35 2.38639 0.00000 0.00000 0.00002 0.00002 2.38641 A36 1.92951 -0.00001 0.00000 -0.00002 -0.00002 1.92948 A37 1.96724 0.00000 0.00000 0.00000 0.00000 1.96724 A38 1.46631 0.00000 0.00000 0.00117 0.00117 1.46749 A39 1.68642 0.00000 0.00000 -0.00069 -0.00069 1.68573 A40 1.55352 0.00000 0.00000 -0.00066 -0.00066 1.55286 A41 1.76298 0.00000 0.00000 0.00124 0.00124 1.76422 A42 1.41615 0.00000 0.00000 -0.00087 -0.00087 1.41528 A43 2.38548 -0.00001 0.00000 -0.00019 -0.00019 2.38529 A44 1.93086 0.00002 0.00000 0.00008 0.00008 1.93094 A45 1.96684 -0.00001 0.00000 0.00011 0.00011 1.96695 A46 2.33145 0.00001 0.00000 0.00066 0.00066 2.33211 A47 1.85480 -0.00001 0.00000 -0.00008 -0.00008 1.85472 A48 1.85422 0.00000 0.00000 0.00001 0.00001 1.85422 D1 -0.18239 0.00000 0.00000 -0.00003 -0.00003 -0.18242 D2 2.95965 0.00000 0.00000 -0.00003 -0.00003 2.95962 D3 2.95418 0.00000 0.00000 0.00000 0.00000 2.95418 D4 -0.18697 0.00000 0.00000 0.00000 0.00000 -0.18697 D5 -3.13631 0.00000 0.00000 0.00006 0.00006 -3.13625 D6 -0.02857 0.00000 0.00000 0.00005 0.00005 -0.02852 D7 0.01059 0.00000 0.00000 0.00002 0.00002 0.01061 D8 3.11833 0.00000 0.00000 0.00001 0.00001 3.11834 D9 -3.13886 0.00000 0.00000 -0.00006 -0.00006 -3.13892 D10 -0.02742 0.00000 0.00000 -0.00010 -0.00010 -0.02752 D11 1.69622 0.00001 0.00000 -0.00001 -0.00001 1.69621 D12 0.00227 0.00000 0.00000 -0.00006 -0.00006 0.00221 D13 3.11371 0.00000 0.00000 -0.00010 -0.00010 3.11360 D14 -1.44584 0.00000 0.00000 -0.00001 -0.00001 -1.44585 D15 -1.40230 0.00000 0.00000 0.00087 0.00087 -1.40143 D16 1.76766 0.00001 0.00000 0.00091 0.00091 1.76857 D17 0.40353 0.00000 0.00000 0.00021 0.00021 0.40373 D18 2.54626 0.00000 0.00000 0.00042 0.00042 2.54668 D19 -1.72226 0.00000 0.00000 0.00027 0.00027 -1.72200 D20 -2.76629 0.00000 0.00000 0.00017 0.00017 -2.76612 D21 -0.62355 0.00000 0.00000 0.00038 0.00038 -0.62317 D22 1.39111 0.00000 0.00000 0.00023 0.00023 1.39133 D23 -1.36822 0.00000 0.00000 0.00075 0.00075 -1.36747 D24 0.77452 0.00000 0.00000 0.00096 0.00096 0.77547 D25 2.78918 0.00000 0.00000 0.00080 0.00080 2.78998 D26 -1.14026 0.00001 0.00000 -0.00061 -0.00061 -1.14088 D27 1.24046 0.00000 0.00000 -0.00071 -0.00072 1.23975 D28 -3.07518 -0.00001 0.00000 -0.00070 -0.00070 -3.07588 D29 1.00439 0.00001 0.00000 -0.00059 -0.00059 1.00380 D30 -2.89807 0.00000 0.00000 -0.00069 -0.00069 -2.89877 D31 -0.93053 -0.00001 0.00000 -0.00068 -0.00068 -0.93121 D32 2.55918 0.00000 0.00000 0.00001 0.00001 2.55919 D33 -1.71168 0.00000 0.00000 0.00002 0.00002 -1.71166 D34 0.40495 0.00000 0.00000 0.00004 0.00004 0.40500 D35 -0.61413 0.00000 0.00000 0.00000 0.00000 -0.61414 D36 1.39818 0.00000 0.00000 0.00001 0.00001 1.39819 D37 -2.76837 0.00000 0.00000 0.00003 0.00003 -2.76833 D38 2.26348 0.00000 0.00000 -0.00090 -0.00090 2.26258 D39 -0.56303 0.00000 0.00000 -0.00016 -0.00016 -0.56319 D40 -2.71398 0.00000 0.00000 -0.00023 -0.00023 -2.71420 D41 1.54655 0.00000 0.00000 -0.00020 -0.00020 1.54635 D42 -2.72551 0.00000 0.00000 -0.00014 -0.00014 -2.72566 D43 1.40672 0.00000 0.00000 -0.00021 -0.00021 1.40651 D44 -0.61594 0.00000 0.00000 -0.00018 -0.00018 -0.61612 D45 1.54014 0.00000 0.00000 -0.00018 -0.00018 1.53995 D46 -0.61081 0.00000 0.00000 -0.00025 -0.00025 -0.61106 D47 -2.63347 0.00000 0.00000 -0.00022 -0.00022 -2.63369 D48 -1.55757 0.00000 0.00000 0.00044 0.00044 -1.55714 D49 0.62696 0.00001 0.00000 0.00053 0.00053 0.62748 D50 2.68950 0.00001 0.00000 0.00053 0.00053 2.69003 D51 0.71792 0.00001 0.00000 0.00075 0.00075 0.71867 D52 -3.09967 0.00000 0.00000 -0.00202 -0.00202 -3.10169 D53 1.04254 0.00000 0.00000 -0.00203 -0.00203 1.04051 D54 -0.96032 -0.00001 0.00000 -0.00203 -0.00203 -0.96235 D55 2.05963 0.00000 0.00000 0.00002 0.00002 2.05965 D56 -1.99736 0.00000 0.00000 0.00006 0.00006 -1.99731 D57 0.02750 0.00000 0.00000 -0.00002 -0.00002 0.02748 D58 -2.06086 0.00000 0.00000 0.00009 0.00009 -2.06077 D59 1.99689 0.00000 0.00000 0.00011 0.00011 1.99700 D60 -0.02783 0.00000 0.00000 0.00007 0.00007 -0.02776 D61 1.61674 0.00000 0.00000 0.00028 0.00028 1.61702 D62 1.65323 0.00000 0.00000 0.00049 0.00049 1.65372 D63 -0.01197 0.00000 0.00000 0.00004 0.00004 -0.01193 D64 3.12947 0.00000 0.00000 0.00001 0.00001 3.12947 D65 -1.51332 0.00000 0.00000 0.00037 0.00037 -1.51295 D66 -1.47684 0.00000 0.00000 0.00058 0.00058 -1.47626 D67 3.14115 0.00000 0.00000 0.00012 0.00012 3.14128 D68 -0.00060 0.00000 0.00000 0.00009 0.00009 -0.00050 D69 0.01818 0.00000 0.00000 -0.00010 -0.00010 0.01808 D70 -3.11484 0.00000 0.00000 -0.00004 -0.00004 -3.11488 D71 1.43529 0.00000 0.00000 0.00095 0.00095 1.43624 D72 1.70193 0.00000 0.00000 0.00096 0.00096 1.70290 D73 -0.01727 0.00000 0.00000 -0.00005 -0.00005 -0.01732 D74 3.12421 0.00000 0.00000 -0.00007 -0.00007 3.12414 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004449 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-2.915224D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206653 0.090548 0.128600 2 6 0 -0.928927 -0.976547 0.824696 3 6 0 -1.813579 -0.685387 1.791333 4 6 0 -0.561460 1.374942 0.292311 5 1 0 0.619279 -0.208674 -0.511388 6 1 0 -0.712896 -1.997664 0.521471 7 1 0 -2.363981 -1.453711 2.328581 8 1 0 -0.048886 2.189137 -0.213654 9 6 0 -1.722051 1.774800 1.155408 10 1 0 -1.524325 2.749132 1.641252 11 1 0 -2.604715 1.938337 0.490665 12 6 0 -2.078634 0.727284 2.226946 13 1 0 -3.143824 0.844607 2.513542 14 1 0 -1.488821 0.919393 3.149357 15 6 0 -5.481273 1.016237 0.949320 16 6 0 -4.330403 0.222838 -0.865743 17 6 0 -4.861079 -0.841151 -0.237370 18 1 0 -6.482184 1.452075 0.842052 19 1 0 -3.713443 0.393238 -1.721486 20 1 0 -4.864689 -1.900826 -0.371858 21 1 0 -4.923115 1.276235 1.861567 22 8 0 -5.599410 -0.434956 0.886053 23 8 0 -4.679969 1.411888 -0.203373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464554 0.000000 3 C 2.439050 1.342301 0.000000 4 C 1.342519 2.438845 2.838983 0.000000 5 H 1.086868 2.184420 3.383575 2.132584 0.000000 6 H 2.184322 1.086874 2.132164 3.383773 2.458043 7 H 3.446551 2.132777 1.087152 3.923870 4.302950 8 H 2.132160 3.445896 3.923902 1.087036 2.506908 9 C 2.487463 2.882417 2.542695 1.500598 3.492020 10 H 3.330532 3.860304 3.449944 2.152940 4.239990 11 H 3.048953 3.378815 3.033408 2.128767 4.000988 12 C 2.883192 2.488206 1.501883 2.542457 3.956415 13 H 3.857917 3.327848 2.152213 3.447278 4.941715 14 H 3.384658 3.051576 2.127208 3.038130 4.372376 15 C 5.417758 4.970973 4.129951 4.976433 6.391464 16 C 4.243999 3.983233 3.770853 4.107719 4.981076 17 C 4.760848 4.075307 3.664308 4.866040 5.523535 18 H 6.461041 6.061119 5.221661 5.946691 7.417591 19 H 3.976433 4.014085 4.136764 3.867055 4.538626 20 H 5.090513 4.216189 3.932679 5.448812 5.740797 21 H 5.162755 4.701453 3.677242 4.636414 6.209186 22 O 5.470988 4.702179 3.900611 5.386018 6.377784 23 O 4.676184 4.564193 4.073525 4.148395 5.550056 6 7 8 9 10 6 H 0.000000 7 H 2.507511 0.000000 8 H 4.302398 5.009288 0.000000 9 C 3.956230 3.494523 2.201247 0.000000 10 H 4.944128 4.340660 2.435404 1.106555 0.000000 11 H 4.367154 3.865473 2.662936 1.117015 1.774396 12 C 3.492739 2.201929 3.494770 1.540335 2.176732 13 H 4.237483 2.434057 4.338664 2.175138 2.647807 14 H 4.002132 2.659173 3.872403 2.182189 2.371410 15 C 5.657214 4.209575 5.677943 3.840526 4.374830 16 C 4.465574 4.108691 4.756357 3.646524 4.532247 17 C 4.372731 3.632470 5.686862 4.317004 5.249122 18 H 6.729647 5.254803 6.560876 4.781339 5.186660 19 H 4.444160 4.651378 4.350608 3.761765 4.653008 20 H 4.247916 3.707536 6.320189 5.071384 6.069000 21 H 5.499110 3.770925 5.375690 3.315725 3.710760 22 O 5.143247 3.686021 6.237269 4.470959 5.226381 23 O 5.280919 4.470599 4.695865 3.275251 3.892166 11 12 13 14 15 11 H 0.000000 12 C 2.181302 0.000000 13 H 2.361973 1.109294 0.000000 14 H 3.058122 1.111588 1.774511 0.000000 15 C 3.055359 3.646063 2.817786 4.559520 0.000000 16 C 2.785817 3.858711 3.635125 4.967978 2.290947 17 C 3.653322 4.034209 3.654895 5.093286 2.289708 18 H 3.923606 4.672740 3.782531 5.526398 1.096942 19 H 2.917228 4.286526 4.296937 5.380604 3.262906 20 H 4.537687 4.628482 4.338699 5.634632 3.261126 21 H 2.773577 2.919918 1.943515 3.685121 1.100607 22 O 3.841490 3.942671 3.211837 4.884030 1.457367 23 O 2.250670 3.625200 3.172251 4.654758 1.458536 16 17 18 19 20 16 C 0.000000 17 C 1.344821 0.000000 18 H 3.009610 3.008657 0.000000 19 H 1.068630 2.245748 3.919029 0.000000 20 H 2.244847 1.068182 3.915586 2.899930 0.000000 21 H 2.983148 2.982064 1.871103 3.883459 3.883982 22 O 2.260943 1.404353 2.083773 3.322956 2.066623 23 O 1.405265 2.260562 2.083868 2.067967 3.322135 21 22 23 21 H 0.000000 22 O 2.082588 0.000000 23 O 2.083626 2.333035 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.688579 0.422364 -0.841064 2 6 0 -2.029800 1.406153 0.020962 3 6 0 -1.282594 1.010063 1.063347 4 6 0 -2.393780 -0.883231 -0.736799 5 1 0 -3.418483 0.799809 -1.552441 6 1 0 -2.176873 2.454569 -0.224982 7 1 0 -0.782705 1.714555 1.723425 8 1 0 -2.861399 -1.637211 -1.364887 9 6 0 -1.362981 -1.390372 0.228632 10 1 0 -1.647883 -2.390114 0.607855 11 1 0 -0.408595 -1.537119 -0.332916 12 6 0 -1.114687 -0.440296 1.415367 13 1 0 -0.097849 -0.619127 1.821067 14 1 0 -1.821219 -0.678350 2.239849 15 6 0 2.412233 -0.761897 0.548660 16 6 0 1.522165 0.208272 -1.326170 17 6 0 1.999394 1.201314 -0.555028 18 1 0 3.405922 -1.226200 0.531652 19 1 0 1.013353 0.125959 -2.262282 20 1 0 2.049958 2.267179 -0.603902 21 1 0 1.736447 -1.068043 1.361631 22 8 0 2.578491 0.684421 0.615303 23 8 0 1.751646 -1.039437 -0.721743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8601492 0.6886379 0.6591431 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4876768797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 0.000067 -0.000047 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187043157E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9984 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 -0.000002504 0.000004780 0.000000701 2 6 0.000008298 0.000003589 -0.000006413 3 6 0.000003906 -0.000028478 -0.000006518 4 6 0.000001429 -0.000007409 0.000000668 5 1 -0.000000439 0.000000319 0.000000010 6 1 -0.000000091 0.000000653 -0.000000065 7 1 -0.000002720 -0.000001308 0.000001022 8 1 -0.000000373 -0.000000508 0.000000016 9 6 -0.000002872 0.000001646 -0.000000102 10 1 0.000001915 -0.000000518 -0.000000565 11 1 -0.000001357 0.000003231 0.000001291 12 6 0.000009047 0.000018302 0.000008020 13 1 -0.000012153 0.000009452 0.000009842 14 1 0.000000393 -0.000000660 0.000002087 15 6 0.000000590 -0.000024684 0.000002572 16 6 -0.000008230 -0.000004031 -0.000009113 17 6 -0.000002298 0.000007651 0.000013226 18 1 -0.000000435 -0.000003774 0.000000193 19 1 0.000004101 -0.000000934 0.000000641 20 1 -0.000008148 0.000005513 0.000002520 21 1 -0.000001052 -0.000000656 -0.000014421 22 8 0.000012551 0.000015255 -0.000007043 23 8 0.000000441 0.000002568 0.000001432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028478 RMS 0.000007377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024145 RMS 0.000003930 Search for a saddle point. Step number 71 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 40 41 46 47 48 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00090 -0.00010 0.00010 0.00034 0.00096 Eigenvalues --- 0.00563 0.00747 0.00883 0.00958 0.00980 Eigenvalues --- 0.01482 0.01605 0.01705 0.01875 0.02149 Eigenvalues --- 0.02433 0.02516 0.02696 0.03128 0.03328 Eigenvalues --- 0.03397 0.03734 0.03960 0.04738 0.05523 Eigenvalues --- 0.05630 0.05796 0.06322 0.07159 0.07701 Eigenvalues --- 0.08167 0.08709 0.09740 0.10435 0.10703 Eigenvalues --- 0.10978 0.13019 0.14314 0.14956 0.20762 Eigenvalues --- 0.22496 0.23251 0.23574 0.23948 0.24294 Eigenvalues --- 0.24735 0.24976 0.25259 0.25691 0.26465 Eigenvalues --- 0.27306 0.27380 0.28053 0.31459 0.31677 Eigenvalues --- 0.32812 0.34846 0.38378 0.39721 0.41994 Eigenvalues --- 0.64213 0.64977 0.71283 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.87773 0.19505 0.15059 0.14412 -0.14274 A40 D66 D65 R12 A39 1 -0.14133 0.13443 0.12797 0.10333 0.06202 RFO step: Lambda0=4.938493147D-11 Lambda=-1.00417619D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.02739701 RMS(Int)= 0.00039874 Iteration 2 RMS(Cart)= 0.00037857 RMS(Int)= 0.00011649 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00011649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 -0.00003 -0.00005 2.76755 R2 2.53699 0.00000 0.00000 -0.00045 -0.00045 2.53654 R3 2.05388 0.00000 0.00000 -0.00004 -0.00004 2.05384 R4 2.53658 0.00001 0.00000 0.00023 0.00021 2.53679 R5 2.05389 0.00000 0.00000 -0.00010 -0.00010 2.05379 R6 2.05442 0.00000 0.00000 0.00024 0.00019 2.05461 R7 2.83815 0.00002 0.00000 0.00273 0.00297 2.84112 R8 6.92454 0.00000 0.00000 -0.15197 -0.15204 6.77250 R9 2.05420 0.00000 0.00000 -0.00011 -0.00011 2.05410 R10 2.83572 0.00000 0.00000 0.00002 0.00004 2.83576 R11 6.86437 0.00000 0.00000 -0.15467 -0.15475 6.70962 R12 7.00623 0.00000 0.00000 -0.19261 -0.19255 6.81368 R13 2.09109 0.00000 0.00000 -0.00017 -0.00017 2.09092 R14 2.11085 0.00000 0.00000 0.00001 0.00001 2.11086 R15 2.91081 0.00000 0.00000 -0.00001 0.00000 2.91081 R16 2.09626 0.00001 0.00000 0.00080 0.00101 2.09727 R17 2.10060 0.00000 0.00000 -0.00025 -0.00025 2.10035 R18 3.67271 0.00000 0.00000 -0.01708 -0.01689 3.65582 R19 2.07292 0.00000 0.00000 0.00008 0.00008 2.07300 R20 2.07984 -0.00001 0.00000 -0.00095 -0.00095 2.07890 R21 2.75402 -0.00002 0.00000 -0.00214 -0.00230 2.75172 R22 2.75623 0.00000 0.00000 0.00027 0.00027 2.75650 R23 2.54134 0.00000 0.00000 -0.00009 -0.00011 2.54124 R24 2.01942 0.00000 0.00000 -0.00004 -0.00004 2.01938 R25 2.65557 0.00000 0.00000 0.00027 0.00024 2.65581 R26 2.01857 -0.00001 0.00000 -0.00101 -0.00106 2.01751 R27 2.65384 -0.00001 0.00000 0.00013 -0.00004 2.65380 A1 2.10455 0.00000 0.00000 -0.00012 -0.00012 2.10443 A2 2.04210 0.00000 0.00000 0.00003 0.00004 2.04214 A3 2.13652 0.00000 0.00000 0.00008 0.00008 2.13660 A4 2.10512 0.00000 0.00000 0.00048 0.00046 2.10558 A5 2.04194 0.00000 0.00000 -0.00029 -0.00028 2.04166 A6 2.13612 0.00000 0.00000 -0.00019 -0.00018 2.13594 A7 2.13678 0.00000 0.00000 0.00197 0.00169 2.13847 A8 2.12846 0.00000 0.00000 -0.00194 -0.00189 2.12657 A9 1.71146 0.00000 0.00000 -0.02025 -0.02018 1.69128 A10 2.01758 0.00000 0.00000 0.00001 0.00023 2.01781 A11 1.62461 0.00000 0.00000 0.02509 0.02518 1.64979 A12 2.13554 0.00000 0.00000 0.00025 0.00023 2.13577 A13 2.12877 0.00001 0.00000 -0.00063 -0.00058 2.12819 A14 2.01842 0.00000 0.00000 0.00037 0.00035 2.01877 A15 1.63761 0.00000 0.00000 -0.00028 -0.00038 1.63723 A16 1.92726 0.00000 0.00000 0.00017 0.00013 1.92738 A17 1.88376 0.00000 0.00000 -0.00001 0.00003 1.88379 A18 1.98008 0.00000 0.00000 -0.00120 -0.00118 1.97889 A19 1.84790 0.00000 0.00000 0.00045 0.00045 1.84835 A20 1.91211 0.00000 0.00000 0.00052 0.00054 1.91265 A21 1.90776 0.00000 0.00000 0.00017 0.00015 1.90790 A22 1.97908 0.00000 0.00000 -0.00150 -0.00160 1.97748 A23 1.92184 0.00000 0.00000 0.00152 0.00193 1.92378 A24 1.88557 0.00000 0.00000 -0.00014 -0.00022 1.88534 A25 1.90720 0.00000 0.00000 -0.00162 -0.00185 1.90535 A26 1.91442 0.00000 0.00000 0.00072 0.00079 1.91521 A27 1.85130 0.00000 0.00000 0.00122 0.00117 1.85247 A28 2.52512 -0.00001 0.00000 -0.02642 -0.02651 2.49861 A29 2.03749 0.00000 0.00000 -0.00015 0.00004 2.03752 A30 1.89381 0.00000 0.00000 0.00037 0.00031 1.89412 A31 1.89255 0.00000 0.00000 -0.00038 -0.00033 1.89222 A32 1.88843 0.00000 0.00000 -0.00065 -0.00075 1.88769 A33 1.88847 0.00000 0.00000 0.00079 0.00059 1.88906 A34 1.85495 0.00000 0.00000 0.00003 0.00015 1.85510 A35 2.38641 0.00000 0.00000 -0.00023 -0.00019 2.38623 A36 1.92948 0.00000 0.00000 0.00004 -0.00003 1.92945 A37 1.96724 0.00000 0.00000 0.00017 0.00021 1.96745 A38 1.46749 0.00000 0.00000 0.03239 0.03236 1.49984 A39 1.68573 0.00000 0.00000 -0.02081 -0.02078 1.66496 A40 1.55286 0.00000 0.00000 -0.01370 -0.01390 1.53896 A41 1.76422 0.00000 0.00000 0.03852 0.03859 1.80280 A42 1.41528 0.00000 0.00000 -0.01977 -0.02002 1.39526 A43 2.38529 0.00000 0.00000 0.00258 0.00270 2.38799 A44 1.93094 0.00000 0.00000 -0.00065 -0.00051 1.93043 A45 1.96695 0.00000 0.00000 -0.00193 -0.00218 1.96477 A46 2.33211 0.00001 0.00000 0.00703 0.00682 2.33893 A47 1.85472 0.00000 0.00000 0.00090 0.00080 1.85552 A48 1.85422 0.00000 0.00000 -0.00021 -0.00030 1.85392 D1 -0.18242 0.00000 0.00000 -0.00327 -0.00322 -0.18563 D2 2.95962 0.00000 0.00000 -0.00415 -0.00412 2.95549 D3 2.95418 0.00000 0.00000 -0.00324 -0.00320 2.95098 D4 -0.18697 0.00000 0.00000 -0.00412 -0.00411 -0.19108 D5 -3.13625 0.00000 0.00000 0.00015 0.00013 -3.13612 D6 -0.02852 0.00000 0.00000 0.00006 0.00008 -0.02844 D7 0.01061 0.00000 0.00000 0.00012 0.00012 0.01073 D8 3.11834 0.00000 0.00000 0.00003 0.00007 3.11841 D9 -3.13892 0.00000 0.00000 -0.00221 -0.00227 -3.14119 D10 -0.02752 0.00000 0.00000 -0.00071 -0.00078 -0.02830 D11 1.69621 0.00000 0.00000 0.01577 0.01586 1.71207 D12 0.00221 0.00000 0.00000 -0.00128 -0.00131 0.00090 D13 3.11360 0.00000 0.00000 0.00022 0.00018 3.11378 D14 -1.44585 0.00000 0.00000 0.01671 0.01682 -1.42903 D15 -1.40143 0.00000 0.00000 0.03578 0.03596 -1.36547 D16 1.76857 0.00000 0.00000 0.03441 0.03459 1.80316 D17 0.40373 0.00000 0.00000 0.00705 0.00704 0.41078 D18 2.54668 0.00000 0.00000 0.00501 0.00493 2.55162 D19 -1.72200 0.00000 0.00000 0.00721 0.00724 -1.71476 D20 -2.76612 0.00000 0.00000 0.00849 0.00846 -2.75766 D21 -0.62317 0.00000 0.00000 0.00645 0.00635 -0.61682 D22 1.39133 0.00000 0.00000 0.00864 0.00866 1.39999 D23 -1.36747 0.00000 0.00000 0.01530 0.01518 -1.35229 D24 0.77547 0.00000 0.00000 0.01327 0.01307 0.78854 D25 2.78998 0.00000 0.00000 0.01546 0.01538 2.80536 D26 -1.14088 0.00001 0.00000 -0.01014 -0.01003 -1.15090 D27 1.23975 0.00001 0.00000 -0.00504 -0.00502 1.23472 D28 -3.07588 0.00000 0.00000 -0.00920 -0.00901 -3.08489 D29 1.00380 0.00001 0.00000 -0.01018 -0.01025 0.99355 D30 -2.89877 0.00000 0.00000 -0.00507 -0.00525 -2.90401 D31 -0.93121 0.00000 0.00000 -0.00923 -0.00923 -0.94044 D32 2.55919 0.00000 0.00000 0.00643 0.00638 2.56557 D33 -1.71166 0.00000 0.00000 0.00705 0.00700 -1.70466 D34 0.40500 0.00000 0.00000 0.00649 0.00644 0.41144 D35 -0.61414 0.00000 0.00000 0.00634 0.00634 -0.60780 D36 1.39819 0.00000 0.00000 0.00696 0.00695 1.40515 D37 -2.76833 0.00000 0.00000 0.00640 0.00640 -2.76193 D38 2.26258 0.00000 0.00000 -0.01419 -0.01429 2.24830 D39 -0.56319 0.00000 0.00000 -0.00959 -0.00951 -0.57270 D40 -2.71420 0.00000 0.00000 -0.00930 -0.00951 -2.72371 D41 1.54635 0.00000 0.00000 -0.01026 -0.01031 1.53604 D42 -2.72566 0.00000 0.00000 -0.00935 -0.00923 -2.73489 D43 1.40651 0.00000 0.00000 -0.00906 -0.00923 1.39728 D44 -0.61612 0.00000 0.00000 -0.01002 -0.01003 -0.62615 D45 1.53995 0.00000 0.00000 -0.01027 -0.01015 1.52980 D46 -0.61106 0.00000 0.00000 -0.00999 -0.01015 -0.62122 D47 -2.63369 0.00000 0.00000 -0.01094 -0.01096 -2.64465 D48 -1.55714 0.00001 0.00000 0.04067 0.04055 -1.51658 D49 0.62748 0.00000 0.00000 0.03869 0.03856 0.66604 D50 2.69003 0.00001 0.00000 0.03938 0.03919 2.72921 D51 0.71867 0.00000 0.00000 0.00216 0.00223 0.72090 D52 -3.10169 0.00000 0.00000 -0.05208 -0.05198 3.12952 D53 1.04051 0.00000 0.00000 -0.05193 -0.05181 0.98870 D54 -0.96235 -0.00001 0.00000 -0.05204 -0.05191 -1.01426 D55 2.05965 0.00000 0.00000 -0.00358 -0.00345 2.05619 D56 -1.99731 0.00000 0.00000 -0.00396 -0.00370 -2.00101 D57 0.02748 0.00000 0.00000 -0.00334 -0.00330 0.02418 D58 -2.06077 0.00000 0.00000 0.00302 0.00292 -2.05785 D59 1.99700 0.00000 0.00000 0.00292 0.00270 1.99970 D60 -0.02776 0.00000 0.00000 0.00328 0.00320 -0.02456 D61 1.61702 0.00000 0.00000 0.00108 0.00118 1.61821 D62 1.65372 0.00000 0.00000 0.00646 0.00669 1.66041 D63 -0.01193 0.00000 0.00000 -0.00267 -0.00271 -0.01464 D64 3.12947 0.00000 0.00000 -0.00116 -0.00133 3.12815 D65 -1.51295 0.00000 0.00000 0.00211 0.00231 -1.51064 D66 -1.47626 0.00000 0.00000 0.00748 0.00782 -1.46844 D67 3.14128 0.00000 0.00000 -0.00164 -0.00158 3.13969 D68 -0.00050 0.00000 0.00000 -0.00013 -0.00020 -0.00070 D69 0.01808 0.00000 0.00000 -0.00203 -0.00194 0.01615 D70 -3.11488 0.00000 0.00000 -0.00126 -0.00110 -3.11597 D71 1.43624 0.00000 0.00000 0.03171 0.03161 1.46785 D72 1.70290 0.00000 0.00000 0.03656 0.03664 1.73954 D73 -0.01732 0.00000 0.00000 0.00222 0.00223 -0.01508 D74 3.12414 0.00000 0.00000 0.00334 0.00326 3.12740 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.149419 0.001800 NO RMS Displacement 0.027367 0.001200 NO Predicted change in Energy=-6.570551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236794 0.083995 0.120282 2 6 0 -0.971035 -0.977359 0.812564 3 6 0 -1.845571 -0.680880 1.786916 4 6 0 -0.573467 1.371815 0.293172 5 1 0 0.582616 -0.222508 -0.524586 6 1 0 -0.772825 -1.999048 0.499452 7 1 0 -2.406555 -1.443891 2.320985 8 1 0 -0.051986 2.182218 -0.209649 9 6 0 -1.725474 1.781198 1.163316 10 1 0 -1.516037 2.752761 1.649599 11 1 0 -2.610408 1.953483 0.503812 12 6 0 -2.084593 0.734322 2.234631 13 1 0 -3.144893 0.868147 2.533921 14 1 0 -1.480302 0.911987 3.150382 15 6 0 -5.462947 1.008005 0.947332 16 6 0 -4.310488 0.226748 -0.871927 17 6 0 -4.805685 -0.844220 -0.226794 18 1 0 -6.476489 1.414867 0.844533 19 1 0 -3.707526 0.404219 -1.736143 20 1 0 -4.785619 -1.904642 -0.348927 21 1 0 -4.904543 1.292829 1.851373 22 8 0 -5.540940 -0.445324 0.901225 23 8 0 -4.683476 1.413053 -0.217185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464525 0.000000 3 C 2.439439 1.342413 0.000000 4 C 1.342282 2.438533 2.839555 0.000000 5 H 1.086845 2.184399 3.383672 2.132399 0.000000 6 H 2.184071 1.086820 2.132115 3.383048 2.458041 7 H 3.447520 2.133941 1.087253 3.924339 4.303974 8 H 2.132030 3.445649 3.924353 1.086980 2.506913 9 C 2.486883 2.881291 2.542662 1.500621 3.491580 10 H 3.331304 3.861534 3.452150 2.152985 4.240714 11 H 3.045673 3.372344 3.028399 2.128811 3.998493 12 C 2.882318 2.488400 1.503455 2.541488 3.955099 13 H 3.859739 3.330859 2.155398 3.447734 4.943513 14 H 3.378371 3.048667 2.128306 3.032728 4.364413 15 C 5.371265 4.912953 4.079540 4.946443 6.342676 16 C 4.195216 3.929291 3.737519 4.078475 4.925946 17 C 4.675127 3.975240 3.583850 4.805501 5.432218 18 H 6.421024 6.002815 5.169685 5.928871 7.374717 19 H 3.949031 3.986609 4.129923 3.857031 4.501775 20 H 4.986647 4.093895 3.834489 5.374913 5.628355 21 H 5.123069 4.658902 3.641015 4.603526 6.168496 22 O 5.387394 4.601626 3.807321 5.324238 6.291306 23 O 4.653307 4.533947 4.056437 4.141780 5.522797 6 7 8 9 10 6 H 0.000000 7 H 2.509035 0.000000 8 H 4.301793 5.009668 0.000000 9 C 3.954557 3.493605 2.201457 0.000000 10 H 4.945189 4.342312 2.434290 1.106467 0.000000 11 H 4.358811 3.858216 2.665871 1.117021 1.774633 12 C 3.493264 2.203572 3.493194 1.540335 2.177066 13 H 4.241059 2.436392 4.338207 2.174160 2.643288 14 H 4.000261 2.663833 3.865667 2.182675 2.375305 15 C 5.589295 4.152138 5.656491 3.822720 4.372123 16 C 4.398853 4.075621 4.732580 3.638794 4.532967 17 C 4.257349 3.550579 5.635360 4.279360 5.223113 18 H 6.656251 5.188138 6.555483 4.775768 5.200401 19 H 4.402959 4.644172 4.342170 3.772462 4.667068 20 H 4.102582 3.605644 6.255327 5.023623 6.031226 21 H 5.453003 3.734986 5.346601 3.289135 3.695144 22 O 5.030945 3.582908 6.186003 4.425367 5.194965 23 O 5.239198 4.448462 4.694930 3.284979 3.913102 11 12 13 14 15 11 H 0.000000 12 C 2.181415 0.000000 13 H 2.363255 1.109829 0.000000 14 H 3.060422 1.111455 1.775616 0.000000 15 C 3.037700 3.625647 2.812507 4.552374 0.000000 16 C 2.786493 3.855249 3.656474 4.965730 2.290902 17 C 3.630450 3.994340 3.648558 5.054479 2.289389 18 H 3.918262 4.656636 3.775243 5.525550 1.096982 19 H 2.936203 4.302317 4.331886 5.394116 3.262990 20 H 4.510415 4.575418 4.323326 5.577068 3.259229 21 H 2.741431 2.900161 1.934578 3.682104 1.100105 22 O 3.807917 3.887914 3.183071 4.836299 1.456150 23 O 2.260423 3.636794 3.198866 4.674602 1.458678 16 17 18 19 20 16 C 0.000000 17 C 1.344764 0.000000 18 H 3.008226 3.007125 0.000000 19 H 1.068610 2.245593 3.917710 0.000000 20 H 2.245463 1.067622 3.911845 2.901292 0.000000 21 H 2.984258 2.982537 1.870730 3.884939 3.883206 22 O 2.260478 1.404330 2.082973 3.322475 2.064703 23 O 1.405392 2.260599 2.083781 2.068202 3.321881 21 22 23 21 H 0.000000 22 O 2.080615 0.000000 23 O 2.083809 2.332306 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.653825 0.439228 -0.841533 2 6 0 -1.981494 1.408489 0.026417 3 6 0 -1.246423 0.996569 1.071437 4 6 0 -2.380472 -0.871152 -0.742018 5 1 0 -3.375585 0.831458 -1.553185 6 1 0 -2.107811 2.459918 -0.217957 7 1 0 -0.734826 1.688998 1.735464 8 1 0 -2.858272 -1.614978 -1.374439 9 6 0 -1.360495 -1.398116 0.224325 10 1 0 -1.658757 -2.397448 0.593980 11 1 0 -0.404861 -1.550798 -0.333516 12 6 0 -1.108453 -0.459544 1.419394 13 1 0 -0.098983 -0.660883 1.834309 14 1 0 -1.828707 -0.688065 2.234468 15 6 0 2.395789 -0.762465 0.539707 16 6 0 1.506487 0.213794 -1.332268 17 6 0 1.948049 1.206288 -0.539571 18 1 0 3.401536 -1.200293 0.527455 19 1 0 1.012558 0.133578 -2.276475 20 1 0 1.975387 2.273132 -0.569793 21 1 0 1.719300 -1.098577 1.339470 22 8 0 2.522524 0.685272 0.631183 23 8 0 1.757981 -1.037096 -0.743072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8498679 0.7027287 0.6726917 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.3689171305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004567 0.000064 0.000226 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586081062676E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9984 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 0.000097172 -0.000245043 -0.000013058 2 6 -0.000210524 -0.000128144 0.000171132 3 6 -0.000148027 0.000924683 0.000166553 4 6 -0.000044135 0.000289937 -0.000015784 5 1 0.000013954 -0.000017358 -0.000010977 6 1 0.000021460 -0.000034047 0.000018956 7 1 0.000131219 0.000109768 -0.000058496 8 1 0.000001292 0.000020561 -0.000014233 9 6 0.000051329 -0.000023901 0.000043093 10 1 -0.000018297 0.000006248 0.000040117 11 1 0.000040404 -0.000003401 -0.000018897 12 6 -0.000128361 -0.000604903 -0.000317067 13 1 0.000296679 -0.000286427 0.000021985 14 1 -0.000051452 -0.000004728 -0.000023357 15 6 -0.000095572 0.000451963 -0.000142007 16 6 0.000072449 0.000029227 -0.000071881 17 6 -0.000127233 0.000178394 0.000052535 18 1 -0.000027035 0.000045599 0.000005256 19 1 -0.000014406 0.000020286 0.000012036 20 1 0.000170623 -0.000254438 -0.000165858 21 1 0.000171968 0.000159803 0.000224629 22 8 -0.000273841 -0.000593971 0.000118960 23 8 0.000070334 -0.000040109 -0.000023638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924683 RMS 0.000202430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731457 RMS 0.000101596 Search for a saddle point. Step number 72 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 39 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00086 -0.00007 0.00011 0.00033 0.00081 Eigenvalues --- 0.00563 0.00747 0.00878 0.00939 0.00957 Eigenvalues --- 0.01481 0.01598 0.01706 0.01875 0.02150 Eigenvalues --- 0.02434 0.02530 0.02699 0.03127 0.03328 Eigenvalues --- 0.03399 0.03735 0.03967 0.04744 0.05532 Eigenvalues --- 0.05661 0.05796 0.06328 0.07163 0.07701 Eigenvalues --- 0.08171 0.08715 0.09756 0.10435 0.10703 Eigenvalues --- 0.10978 0.13094 0.14316 0.14957 0.20750 Eigenvalues --- 0.22516 0.23267 0.23595 0.23957 0.24334 Eigenvalues --- 0.24739 0.24990 0.25263 0.25710 0.26465 Eigenvalues --- 0.27314 0.27381 0.28053 0.31469 0.31679 Eigenvalues --- 0.32874 0.34856 0.38372 0.39736 0.41996 Eigenvalues --- 0.64213 0.64986 0.71284 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 0.88177 -0.18635 -0.14613 -0.13993 0.13169 A40 D66 D65 R12 A39 1 0.13091 -0.12986 -0.12365 -0.08222 -0.06628 RFO step: Lambda0=2.206209866D-08 Lambda=-7.56370649D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.078 Iteration 1 RMS(Cart)= 0.04874492 RMS(Int)= 0.00282354 Iteration 2 RMS(Cart)= 0.00362205 RMS(Int)= 0.00073545 Iteration 3 RMS(Cart)= 0.00001308 RMS(Int)= 0.00073536 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76755 0.00001 0.00000 -0.00001 -0.00004 2.76751 R2 2.53654 0.00022 0.00000 0.00068 0.00054 2.53709 R3 2.05384 0.00002 0.00000 0.00007 0.00007 2.05391 R4 2.53679 -0.00015 0.00000 -0.00021 -0.00012 2.53667 R5 2.05379 0.00003 0.00000 0.00007 0.00007 2.05386 R6 2.05461 -0.00013 0.00000 -0.00008 -0.00005 2.05456 R7 2.84112 -0.00073 0.00000 -0.00388 -0.00368 2.83744 R8 6.77250 0.00002 0.00000 -0.07018 -0.07023 6.70226 R9 2.05410 0.00002 0.00000 0.00016 0.00016 2.05425 R10 2.83576 -0.00001 0.00000 0.00032 0.00021 2.83597 R11 6.70962 -0.00007 0.00000 -0.15340 -0.15395 6.55568 R12 6.81368 0.00007 0.00000 -0.20764 -0.20788 6.60580 R13 2.09092 0.00002 0.00000 0.00025 0.00025 2.09117 R14 2.11086 -0.00002 0.00000 -0.00011 -0.00011 2.11075 R15 2.91081 0.00004 0.00000 -0.00014 -0.00008 2.91073 R16 2.09727 -0.00025 0.00000 0.00022 0.00058 2.09786 R17 2.10035 -0.00005 0.00000 0.00029 0.00029 2.10064 R18 3.65582 0.00006 0.00000 -0.04587 -0.04515 3.61067 R19 2.07300 0.00004 0.00000 -0.00016 -0.00016 2.07284 R20 2.07890 0.00027 0.00000 0.00221 0.00290 2.08180 R21 2.75172 0.00047 0.00000 0.00234 0.00184 2.75356 R22 2.75650 0.00005 0.00000 -0.00041 -0.00017 2.75633 R23 2.54124 0.00009 0.00000 0.00036 0.00042 2.54166 R24 2.01938 -0.00001 0.00000 0.00013 0.00013 2.01951 R25 2.65581 0.00000 0.00000 -0.00020 0.00027 2.65608 R26 2.01751 0.00023 0.00000 0.00178 0.00205 2.01956 R27 2.65380 0.00015 0.00000 -0.00076 -0.00104 2.65276 A1 2.10443 -0.00010 0.00000 0.00005 0.00004 2.10448 A2 2.04214 0.00004 0.00000 0.00010 0.00010 2.04224 A3 2.13660 0.00006 0.00000 -0.00014 -0.00014 2.13646 A4 2.10558 0.00005 0.00000 -0.00088 -0.00067 2.10491 A5 2.04166 -0.00002 0.00000 0.00041 0.00031 2.04197 A6 2.13594 -0.00004 0.00000 0.00047 0.00036 2.13631 A7 2.13847 -0.00014 0.00000 -0.00143 -0.00067 2.13780 A8 2.12657 0.00010 0.00000 0.00252 0.00227 2.12885 A9 1.69128 -0.00003 0.00000 0.05881 0.05947 1.75075 A10 2.01781 0.00003 0.00000 -0.00112 -0.00163 2.01618 A11 1.64979 0.00009 0.00000 -0.02003 -0.02060 1.62919 A12 2.13577 0.00008 0.00000 -0.00034 -0.00030 2.13546 A13 2.12819 -0.00014 0.00000 0.00099 0.00091 2.12910 A14 2.01877 0.00006 0.00000 -0.00065 -0.00062 2.01815 A15 1.63723 0.00006 0.00000 0.05695 0.05761 1.69485 A16 1.92738 -0.00001 0.00000 -0.00087 -0.00091 1.92648 A17 1.88379 -0.00001 0.00000 -0.00066 -0.00072 1.88306 A18 1.97889 0.00003 0.00000 0.00111 0.00126 1.98015 A19 1.84835 0.00001 0.00000 0.00065 0.00067 1.84902 A20 1.91265 -0.00001 0.00000 -0.00087 -0.00091 1.91175 A21 1.90790 -0.00001 0.00000 0.00065 0.00061 1.90851 A22 1.97748 0.00008 0.00000 0.00160 0.00157 1.97905 A23 1.92378 0.00005 0.00000 -0.00294 -0.00200 1.92178 A24 1.88534 -0.00005 0.00000 0.00041 0.00031 1.88565 A25 1.90535 -0.00002 0.00000 0.00330 0.00177 1.90712 A26 1.91521 -0.00002 0.00000 -0.00033 -0.00025 1.91496 A27 1.85247 -0.00004 0.00000 -0.00235 -0.00163 1.85085 A28 2.49861 0.00003 0.00000 0.02167 0.01578 2.51439 A29 2.03752 0.00004 0.00000 0.00131 0.00181 2.03933 A30 1.89412 0.00004 0.00000 -0.00091 -0.00156 1.89256 A31 1.89222 0.00001 0.00000 0.00151 0.00208 1.89430 A32 1.88769 -0.00008 0.00000 0.00063 0.00142 1.88910 A33 1.88906 0.00000 0.00000 -0.00303 -0.00420 1.88486 A34 1.85510 -0.00001 0.00000 0.00043 0.00035 1.85545 A35 2.38623 0.00001 0.00000 0.00045 0.00057 2.38679 A36 1.92945 0.00002 0.00000 -0.00024 -0.00046 1.92899 A37 1.96745 -0.00003 0.00000 -0.00025 -0.00015 1.96730 A38 1.49984 -0.00005 0.00000 -0.01228 -0.01124 1.48860 A39 1.66496 0.00002 0.00000 -0.01205 -0.01216 1.65280 A40 1.53896 -0.00001 0.00000 0.03359 0.03182 1.57078 A41 1.80280 -0.00007 0.00000 -0.00447 -0.00440 1.79840 A42 1.39526 -0.00001 0.00000 0.05037 0.04933 1.44459 A43 2.38799 -0.00009 0.00000 -0.00351 -0.00365 2.38434 A44 1.93043 0.00008 0.00000 0.00114 0.00117 1.93160 A45 1.96477 0.00001 0.00000 0.00237 0.00248 1.96725 A46 2.33893 -0.00004 0.00000 -0.05333 -0.05453 2.28440 A47 1.85552 -0.00015 0.00000 -0.00133 -0.00101 1.85450 A48 1.85392 0.00006 0.00000 -0.00003 -0.00009 1.85383 D1 -0.18563 0.00003 0.00000 0.00416 0.00419 -0.18144 D2 2.95549 0.00006 0.00000 0.00478 0.00486 2.96036 D3 2.95098 -0.00001 0.00000 0.00540 0.00539 2.95637 D4 -0.19108 0.00002 0.00000 0.00602 0.00606 -0.18502 D5 -3.13612 -0.00005 0.00000 0.00195 0.00191 -3.13420 D6 -0.02844 -0.00002 0.00000 0.00156 0.00153 -0.02691 D7 0.01073 -0.00001 0.00000 0.00063 0.00065 0.01138 D8 3.11841 0.00002 0.00000 0.00025 0.00026 3.11867 D9 -3.14119 0.00003 0.00000 -0.00051 -0.00047 3.14152 D10 -0.02830 -0.00002 0.00000 -0.00187 -0.00181 -0.03011 D11 1.71207 0.00010 0.00000 0.01297 0.01315 1.72522 D12 0.00090 0.00000 0.00000 -0.00117 -0.00118 -0.00029 D13 3.11378 -0.00005 0.00000 -0.00252 -0.00252 3.11126 D14 -1.42903 0.00007 0.00000 0.01232 0.01244 -1.41659 D15 -1.36547 0.00007 0.00000 -0.04857 -0.04988 -1.41535 D16 1.80316 0.00011 0.00000 -0.04735 -0.04868 1.75448 D17 0.41078 -0.00001 0.00000 -0.00524 -0.00541 0.40537 D18 2.55162 0.00005 0.00000 -0.00200 -0.00349 2.54813 D19 -1.71476 0.00000 0.00000 -0.00615 -0.00632 -1.72108 D20 -2.75766 -0.00006 0.00000 -0.00652 -0.00665 -2.76431 D21 -0.61682 0.00000 0.00000 -0.00327 -0.00473 -0.62155 D22 1.39999 -0.00005 0.00000 -0.00743 -0.00756 1.39243 D23 -1.35229 -0.00005 0.00000 -0.06301 -0.06360 -1.41589 D24 0.78854 0.00001 0.00000 -0.05976 -0.06167 0.72687 D25 2.80536 -0.00004 0.00000 -0.06392 -0.06451 2.74084 D26 -1.15090 -0.00009 0.00000 0.06307 0.06241 -1.08849 D27 1.23472 -0.00018 0.00000 0.05882 0.05844 1.29316 D28 -3.08489 -0.00018 0.00000 0.06414 0.06352 -3.02137 D29 0.99355 0.00003 0.00000 0.07187 0.07086 1.06441 D30 -2.90401 -0.00006 0.00000 0.06762 0.06689 -2.83712 D31 -0.94044 -0.00006 0.00000 0.07294 0.07197 -0.86847 D32 2.56557 -0.00006 0.00000 -0.00983 -0.00982 2.55575 D33 -1.70466 -0.00006 0.00000 -0.00990 -0.00992 -1.71458 D34 0.41144 -0.00006 0.00000 -0.00883 -0.00885 0.40259 D35 -0.60780 -0.00003 0.00000 -0.01019 -0.01018 -0.61798 D36 1.40515 -0.00003 0.00000 -0.01026 -0.01027 1.39487 D37 -2.76193 -0.00003 0.00000 -0.00919 -0.00921 -2.77114 D38 2.24830 -0.00003 0.00000 0.06468 0.06528 2.31358 D39 -0.57270 0.00001 0.00000 0.01032 0.01040 -0.56230 D40 -2.72371 -0.00009 0.00000 0.01055 0.01057 -2.71314 D41 1.53604 -0.00001 0.00000 0.01169 0.01167 1.54771 D42 -2.73489 0.00001 0.00000 0.01133 0.01137 -2.72352 D43 1.39728 -0.00009 0.00000 0.01156 0.01155 1.40883 D44 -0.62615 -0.00001 0.00000 0.01269 0.01264 -0.61351 D45 1.52980 0.00001 0.00000 0.01067 0.01074 1.54054 D46 -0.62122 -0.00009 0.00000 0.01090 0.01091 -0.61030 D47 -2.64465 -0.00001 0.00000 0.01204 0.01201 -2.63264 D48 -1.51658 -0.00013 0.00000 -0.13593 -0.13578 -1.65236 D49 0.66604 -0.00001 0.00000 -0.13362 -0.13393 0.53211 D50 2.72921 -0.00008 0.00000 -0.13360 -0.13422 2.59499 D51 0.72090 0.00011 0.00000 0.23502 0.23507 0.95597 D52 3.12952 0.00002 0.00000 -0.06862 -0.06742 3.06210 D53 0.98870 0.00001 0.00000 -0.06886 -0.06779 0.92091 D54 -1.01426 0.00006 0.00000 -0.06813 -0.06677 -1.08103 D55 2.05619 0.00003 0.00000 0.00226 0.00284 2.05903 D56 -2.00101 0.00006 0.00000 0.00371 0.00500 -1.99601 D57 0.02418 0.00001 0.00000 0.00072 0.00100 0.02518 D58 -2.05785 -0.00004 0.00000 -0.00109 -0.00112 -2.05897 D59 1.99970 -0.00010 0.00000 -0.00171 -0.00195 1.99776 D60 -0.02456 0.00000 0.00000 -0.00118 -0.00173 -0.02629 D61 1.61821 0.00002 0.00000 -0.03625 -0.03535 1.58285 D62 1.66041 0.00000 0.00000 -0.05839 -0.05794 1.60247 D63 -0.01464 0.00004 0.00000 -0.00559 -0.00580 -0.02044 D64 3.12815 -0.00003 0.00000 -0.00501 -0.00561 3.12254 D65 -1.51064 0.00007 0.00000 -0.03204 -0.03102 -1.54167 D66 -1.46844 0.00005 0.00000 -0.05418 -0.05361 -1.52205 D67 3.13969 0.00009 0.00000 -0.00139 -0.00147 3.13823 D68 -0.00070 0.00003 0.00000 -0.00080 -0.00127 -0.00198 D69 0.01615 -0.00002 0.00000 0.00124 0.00187 0.01802 D70 -3.11597 0.00002 0.00000 0.00436 0.00508 -3.11089 D71 1.46785 -0.00009 0.00000 -0.00041 0.00013 1.46798 D72 1.73954 -0.00011 0.00000 0.01271 0.01280 1.75234 D73 -0.01508 -0.00002 0.00000 0.00003 0.00013 -0.01495 D74 3.12740 -0.00007 0.00000 0.00047 0.00028 3.12768 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.214195 0.001800 NO RMS Displacement 0.050457 0.001200 NO Predicted change in Energy=-1.571250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200440 0.114100 0.125511 2 6 0 -0.939544 -0.968261 0.778954 3 6 0 -1.842316 -0.699097 1.735224 4 6 0 -0.553992 1.395084 0.316748 5 1 0 0.635876 -0.171146 -0.507358 6 1 0 -0.720770 -1.981829 0.453261 7 1 0 -2.408029 -1.478231 2.240181 8 1 0 -0.030187 2.220357 -0.158917 9 6 0 -1.728325 1.776881 1.169607 10 1 0 -1.533616 2.735760 1.686528 11 1 0 -2.597275 1.963947 0.493192 12 6 0 -2.109523 0.701859 2.204747 13 1 0 -3.180303 0.816320 2.474445 14 1 0 -1.537058 0.865383 3.143480 15 6 0 -5.459353 1.054888 0.935327 16 6 0 -4.324616 0.174327 -0.849343 17 6 0 -4.837903 -0.858170 -0.156900 18 1 0 -6.466545 1.473467 0.818944 19 1 0 -3.716924 0.303055 -1.718948 20 1 0 -4.835250 -1.923974 -0.235580 21 1 0 -4.888938 1.370671 1.823311 22 8 0 -5.563560 -0.398393 0.953340 23 8 0 -4.676451 1.394776 -0.247473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464502 0.000000 3 C 2.438897 1.342348 0.000000 4 C 1.342568 2.438787 2.838564 0.000000 5 H 1.086882 2.184476 3.383687 2.132607 0.000000 6 H 2.184280 1.086857 2.132297 3.383783 2.458017 7 H 3.446853 2.133472 1.087227 3.923389 4.303812 8 H 2.132183 3.445841 3.923620 1.087063 2.506859 9 C 2.487852 2.882810 2.542319 1.500731 3.492344 10 H 3.329750 3.859583 3.449044 2.152527 4.239096 11 H 3.049909 3.380470 3.033877 2.128320 4.001624 12 C 2.883276 2.488180 1.501509 2.542593 3.956623 13 H 3.858780 3.328726 2.152474 3.447917 4.942616 14 H 3.385131 3.051271 2.126962 3.039312 4.373174 15 C 5.403429 4.954418 4.098689 4.955900 6.382501 16 C 4.238254 3.926267 3.688451 4.131298 4.984254 17 C 4.746696 4.010629 3.546685 4.863475 5.527846 18 H 6.449247 6.042464 5.190674 5.934360 7.410008 19 H 3.975348 3.945833 4.055831 3.916724 4.543092 20 H 5.075982 4.137535 3.787089 5.445216 5.751477 21 H 5.142325 4.707334 3.684237 4.589345 6.191348 22 O 5.450780 4.662262 3.814370 5.358878 6.373248 23 O 4.670537 4.538939 4.043230 4.160891 5.544409 6 7 8 9 10 6 H 0.000000 7 H 2.508691 0.000000 8 H 4.302329 5.008928 0.000000 9 C 3.956794 3.493406 2.201209 0.000000 10 H 4.943410 4.339222 2.435489 1.106602 0.000000 11 H 4.369441 3.864760 2.661003 1.116963 1.775139 12 C 3.492637 2.200717 3.495195 1.540293 2.176458 13 H 4.238410 2.432335 4.339256 2.175665 2.648894 14 H 4.001277 2.658396 3.874590 2.182565 2.370871 15 C 5.648734 4.174915 5.659641 3.807457 4.336017 16 C 4.396986 3.993671 4.806772 3.658561 4.558647 17 C 4.311112 3.469114 5.708894 4.286326 5.218512 18 H 6.714664 5.215744 6.552920 4.760856 5.165256 19 H 4.349267 4.534411 4.438668 3.804003 4.720398 20 H 4.172145 3.495637 6.345864 5.032282 6.025645 21 H 5.521767 3.800649 5.315888 3.252970 3.624964 22 O 5.119566 3.574826 6.221992 4.414478 5.157608 23 O 5.247847 4.425870 4.719873 3.293261 3.926323 11 12 13 14 15 11 H 0.000000 12 C 2.181786 0.000000 13 H 2.362696 1.110138 0.000000 14 H 3.058583 1.111609 1.774899 0.000000 15 C 3.035351 3.599641 2.760411 4.505136 0.000000 16 C 2.826455 3.809514 3.573398 4.918402 2.290865 17 C 3.661608 3.931300 3.532071 4.975813 2.288875 18 H 3.913813 4.636752 3.737902 5.483892 1.096900 19 H 2.984249 4.258893 4.258632 5.358287 3.262896 20 H 4.544839 4.503308 4.194317 5.484216 3.261003 21 H 2.715310 2.884086 1.910684 3.637755 1.101639 22 O 3.819846 3.834963 3.077207 4.754635 1.457123 23 O 2.279366 3.616993 3.159416 4.651301 1.458586 16 17 18 19 20 16 C 0.000000 17 C 1.344987 0.000000 18 H 3.009785 3.006871 0.000000 19 H 1.068679 2.246115 3.920609 0.000000 20 H 2.245065 1.068708 3.913534 2.900119 0.000000 21 H 2.982076 2.981873 1.873009 3.880853 3.885434 22 O 2.261118 1.403782 2.082620 3.323134 2.066728 23 O 1.405536 2.260538 2.085155 2.068281 3.322568 21 22 23 21 H 0.000000 22 O 2.083638 0.000000 23 O 2.081797 2.333317 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.701842 0.398160 -0.817698 2 6 0 -2.011409 1.401354 -0.004266 3 6 0 -1.232356 1.029316 1.023625 4 6 0 -2.409837 -0.905743 -0.687085 5 1 0 -3.451499 0.760094 -1.516505 6 1 0 -2.161930 2.443512 -0.273538 7 1 0 -0.705877 1.747670 1.647203 8 1 0 -2.899396 -1.673796 -1.280493 9 6 0 -1.352543 -1.392672 0.260134 10 1 0 -1.632933 -2.378778 0.676719 11 1 0 -0.417597 -1.562291 -0.326986 12 6 0 -1.061459 -0.411252 1.411041 13 1 0 -0.032412 -0.585238 1.789457 14 1 0 -1.742226 -0.621340 2.264325 15 6 0 2.400114 -0.796073 0.501732 16 6 0 1.503385 0.254549 -1.325870 17 6 0 1.963668 1.213675 -0.502944 18 1 0 3.401441 -1.242545 0.467143 19 1 0 0.995871 0.212629 -2.265416 20 1 0 2.000962 2.281725 -0.499256 21 1 0 1.722782 -1.154273 1.293264 22 8 0 2.543676 0.647065 0.642983 23 8 0 1.748385 -1.018971 -0.783974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8728740 0.6992619 0.6664276 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.3483253194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003294 -0.004066 -0.000489 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585872136345E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9984 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 -0.000042045 0.000079025 -0.000003283 2 6 -0.000031433 -0.000016521 0.000066430 3 6 0.000033325 -0.000206800 0.000039360 4 6 0.000039300 -0.000066688 -0.000013518 5 1 -0.000000242 0.000004743 0.000012674 6 1 -0.000028411 0.000014314 -0.000017578 7 1 0.000080158 -0.000077746 -0.000021702 8 1 0.000016200 -0.000008608 0.000022515 9 6 0.000002787 0.000044333 -0.000076513 10 1 -0.000040510 0.000021110 -0.000033191 11 1 0.000001489 -0.000105224 -0.000008929 12 6 -0.000164487 0.000259862 0.000072065 13 1 0.000193696 -0.000027578 -0.000035274 14 1 0.000008862 0.000009048 -0.000038823 15 6 0.000200498 0.000349886 0.000135785 16 6 0.000001861 0.000160688 0.000307582 17 6 0.000312472 -0.000384050 -0.000518401 18 1 0.000093659 0.000133863 -0.000014887 19 1 -0.000129621 0.000005394 -0.000028502 20 1 0.000021542 0.000271780 0.000056939 21 1 -0.000375216 -0.000259751 -0.000052785 22 8 -0.000174281 0.000049533 0.000248749 23 8 -0.000019602 -0.000250614 -0.000098710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518401 RMS 0.000150357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339388 RMS 0.000067008 Search for a saddle point. Step number 73 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 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00088 0.00009 0.00012 0.00034 0.00083 Eigenvalues --- 0.00556 0.00745 0.00877 0.00912 0.00958 Eigenvalues --- 0.01481 0.01592 0.01700 0.01875 0.02149 Eigenvalues --- 0.02433 0.02522 0.02688 0.03130 0.03328 Eigenvalues --- 0.03397 0.03738 0.03948 0.04744 0.05548 Eigenvalues --- 0.05595 0.05793 0.06341 0.07174 0.07701 Eigenvalues --- 0.08175 0.08711 0.09752 0.10435 0.10703 Eigenvalues --- 0.10978 0.13112 0.14312 0.14953 0.20710 Eigenvalues --- 0.22440 0.23271 0.23581 0.23963 0.24341 Eigenvalues --- 0.24736 0.24992 0.25265 0.25712 0.26464 Eigenvalues --- 0.27313 0.27381 0.28053 0.31492 0.31680 Eigenvalues --- 0.32778 0.34818 0.38362 0.39740 0.41992 Eigenvalues --- 0.64221 0.64991 0.71280 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 D66 1 -0.86952 0.19427 0.15527 0.14453 0.13998 A42 A40 D65 R12 A39 1 -0.13975 -0.13508 0.12925 0.11976 0.06891 RFO step: Lambda0=1.709262927D-06 Lambda=-5.27786534D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.02743312 RMS(Int)= 0.00099518 Iteration 2 RMS(Cart)= 0.00088190 RMS(Int)= 0.00022512 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00022512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76751 -0.00001 0.00000 0.00001 0.00004 2.76755 R2 2.53709 -0.00009 0.00000 -0.00005 -0.00005 2.53704 R3 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R4 2.53667 -0.00008 0.00000 -0.00007 -0.00005 2.53662 R5 2.05386 -0.00001 0.00000 0.00001 0.00001 2.05387 R6 2.05456 -0.00002 0.00000 -0.00010 -0.00013 2.05443 R7 2.83744 0.00019 0.00000 0.00046 0.00033 2.83777 R8 6.70226 -0.00007 0.00000 0.11527 0.11528 6.81754 R9 2.05425 -0.00001 0.00000 -0.00004 -0.00004 2.05421 R10 2.83597 0.00001 0.00000 -0.00007 -0.00010 2.83587 R11 6.55568 0.00007 0.00000 0.16273 0.16271 6.71838 R12 6.60580 -0.00002 0.00000 0.21220 0.21214 6.81793 R13 2.09117 0.00000 0.00000 -0.00006 -0.00006 2.09111 R14 2.11075 -0.00001 0.00000 0.00004 0.00004 2.11079 R15 2.91073 0.00005 0.00000 0.00007 0.00006 2.91079 R16 2.09786 -0.00008 0.00000 -0.00092 -0.00095 2.09691 R17 2.10064 -0.00003 0.00000 0.00001 0.00001 2.10065 R18 3.61067 0.00007 0.00000 0.03221 0.03223 3.64290 R19 2.07284 -0.00003 0.00000 0.00002 0.00002 2.07286 R20 2.08180 -0.00031 0.00000 -0.00125 -0.00114 2.08066 R21 2.75356 0.00011 0.00000 0.00055 0.00060 2.75416 R22 2.75633 -0.00004 0.00000 -0.00010 -0.00011 2.75622 R23 2.54166 -0.00011 0.00000 -0.00031 -0.00027 2.54139 R24 2.01951 -0.00005 0.00000 -0.00006 -0.00006 2.01945 R25 2.65608 -0.00015 0.00000 -0.00060 -0.00055 2.65553 R26 2.01956 -0.00024 0.00000 -0.00074 -0.00065 2.01891 R27 2.65276 0.00034 0.00000 0.00071 0.00078 2.65355 A1 2.10448 0.00002 0.00000 -0.00002 -0.00001 2.10447 A2 2.04224 -0.00001 0.00000 -0.00005 -0.00005 2.04219 A3 2.13646 -0.00001 0.00000 0.00007 0.00006 2.13652 A4 2.10491 0.00002 0.00000 0.00005 0.00007 2.10498 A5 2.04197 -0.00001 0.00000 0.00002 0.00000 2.04198 A6 2.13631 -0.00001 0.00000 -0.00006 -0.00008 2.13623 A7 2.13780 -0.00006 0.00000 -0.00111 -0.00087 2.13693 A8 2.12885 0.00000 0.00000 -0.00013 -0.00021 2.12864 A9 1.75075 -0.00002 0.00000 -0.02335 -0.02305 1.72770 A10 2.01618 0.00006 0.00000 0.00123 0.00107 2.01725 A11 1.62919 -0.00007 0.00000 -0.00033 -0.00069 1.62850 A12 2.13546 -0.00001 0.00000 0.00005 0.00007 2.13554 A13 2.12910 0.00001 0.00000 -0.00020 -0.00026 2.12885 A14 2.01815 0.00000 0.00000 0.00016 0.00019 2.01834 A15 1.69485 -0.00008 0.00000 -0.03209 -0.03186 1.66299 A16 1.92648 -0.00001 0.00000 0.00040 0.00046 1.92693 A17 1.88306 0.00000 0.00000 0.00043 0.00038 1.88344 A18 1.98015 0.00003 0.00000 -0.00013 -0.00014 1.98001 A19 1.84902 0.00002 0.00000 -0.00055 -0.00056 1.84846 A20 1.91175 0.00000 0.00000 0.00023 0.00021 1.91196 A21 1.90851 -0.00004 0.00000 -0.00042 -0.00039 1.90812 A22 1.97905 -0.00009 0.00000 -0.00032 -0.00024 1.97881 A23 1.92178 0.00005 0.00000 0.00047 0.00027 1.92204 A24 1.88565 0.00002 0.00000 -0.00007 0.00000 1.88565 A25 1.90712 0.00001 0.00000 0.00060 0.00046 1.90757 A26 1.91496 0.00004 0.00000 -0.00028 -0.00034 1.91461 A27 1.85085 -0.00003 0.00000 -0.00042 -0.00015 1.85069 A28 2.51439 -0.00001 0.00000 0.00682 0.00509 2.51948 A29 2.03933 -0.00005 0.00000 -0.00143 -0.00121 2.03812 A30 1.89256 0.00010 0.00000 0.00099 0.00088 1.89344 A31 1.89430 -0.00003 0.00000 -0.00130 -0.00115 1.89316 A32 1.88910 -0.00003 0.00000 -0.00057 -0.00033 1.88877 A33 1.88486 0.00009 0.00000 0.00262 0.00213 1.88699 A34 1.85545 -0.00008 0.00000 -0.00022 -0.00025 1.85519 A35 2.38679 -0.00004 0.00000 -0.00023 -0.00025 2.38654 A36 1.92899 0.00009 0.00000 0.00028 0.00032 1.92932 A37 1.96730 -0.00005 0.00000 -0.00001 -0.00004 1.96726 A38 1.48860 0.00004 0.00000 -0.01073 -0.01044 1.47816 A39 1.65280 -0.00002 0.00000 0.01730 0.01730 1.67010 A40 1.57078 -0.00001 0.00000 -0.00970 -0.01018 1.56060 A41 1.79840 0.00004 0.00000 -0.01746 -0.01729 1.78111 A42 1.44459 0.00001 0.00000 -0.01685 -0.01710 1.42749 A43 2.38434 0.00007 0.00000 0.00048 0.00045 2.38479 A44 1.93160 -0.00010 0.00000 -0.00017 -0.00026 1.93133 A45 1.96725 0.00004 0.00000 -0.00031 -0.00019 1.96706 A46 2.28440 0.00001 0.00000 0.02997 0.02887 2.31327 A47 1.85450 -0.00002 0.00000 -0.00021 -0.00014 1.85436 A48 1.85383 0.00011 0.00000 0.00027 0.00028 1.85411 D1 -0.18144 -0.00004 0.00000 -0.00079 -0.00085 -0.18229 D2 2.96036 -0.00006 0.00000 -0.00077 -0.00080 2.95956 D3 2.95637 -0.00001 0.00000 -0.00141 -0.00144 2.95493 D4 -0.18502 -0.00003 0.00000 -0.00139 -0.00139 -0.18641 D5 -3.13420 0.00003 0.00000 -0.00104 -0.00102 -3.13522 D6 -0.02691 0.00002 0.00000 -0.00074 -0.00076 -0.02767 D7 0.01138 0.00000 0.00000 -0.00039 -0.00039 0.01099 D8 3.11867 -0.00002 0.00000 -0.00008 -0.00013 3.11854 D9 3.14152 -0.00002 0.00000 0.00128 0.00132 -3.14035 D10 -0.03011 0.00002 0.00000 0.00107 0.00116 -0.02896 D11 1.72522 -0.00008 0.00000 -0.01500 -0.01506 1.71016 D12 -0.00029 0.00000 0.00000 0.00125 0.00126 0.00097 D13 3.11126 0.00004 0.00000 0.00105 0.00110 3.11236 D14 -1.41659 -0.00006 0.00000 -0.01502 -0.01511 -1.43170 D15 -1.41535 -0.00007 0.00000 0.01044 0.01005 -1.40530 D16 1.75448 -0.00010 0.00000 0.01065 0.01022 1.76470 D17 0.40537 -0.00001 0.00000 0.00004 0.00001 0.40538 D18 2.54813 -0.00002 0.00000 0.00095 0.00064 2.54877 D19 -1.72108 -0.00002 0.00000 0.00066 0.00060 -1.72048 D20 -2.76431 0.00003 0.00000 -0.00019 -0.00017 -2.76447 D21 -0.62155 0.00002 0.00000 0.00072 0.00046 -0.62109 D22 1.39243 0.00002 0.00000 0.00043 0.00042 1.39285 D23 -1.41589 0.00006 0.00000 0.02829 0.02812 -1.38777 D24 0.72687 0.00005 0.00000 0.02920 0.02874 0.75561 D25 2.74084 0.00005 0.00000 0.02891 0.02870 2.76955 D26 -1.08849 -0.00008 0.00000 -0.02998 -0.03005 -1.11854 D27 1.29316 -0.00001 0.00000 -0.03042 -0.03056 1.26261 D28 -3.02137 0.00002 0.00000 -0.03100 -0.03117 -3.05253 D29 1.06441 -0.00010 0.00000 -0.03463 -0.03460 1.02981 D30 -2.83712 -0.00004 0.00000 -0.03507 -0.03510 -2.87223 D31 -0.86847 0.00000 0.00000 -0.03565 -0.03571 -0.90418 D32 2.55575 0.00004 0.00000 0.00236 0.00241 2.55817 D33 -1.71458 0.00006 0.00000 0.00215 0.00221 -1.71237 D34 0.40259 0.00003 0.00000 0.00184 0.00189 0.40448 D35 -0.61798 0.00003 0.00000 0.00265 0.00266 -0.61532 D36 1.39487 0.00005 0.00000 0.00244 0.00245 1.39732 D37 -2.77114 0.00001 0.00000 0.00213 0.00213 -2.76901 D38 2.31358 0.00003 0.00000 -0.02963 -0.02956 2.28402 D39 -0.56230 -0.00001 0.00000 -0.00143 -0.00150 -0.56380 D40 -2.71314 -0.00003 0.00000 -0.00227 -0.00202 -2.71516 D41 1.54771 -0.00002 0.00000 -0.00194 -0.00190 1.54581 D42 -2.72352 -0.00002 0.00000 -0.00204 -0.00215 -2.72567 D43 1.40883 -0.00003 0.00000 -0.00288 -0.00268 1.40615 D44 -0.61351 -0.00002 0.00000 -0.00255 -0.00256 -0.61607 D45 1.54054 -0.00002 0.00000 -0.00127 -0.00138 1.53915 D46 -0.61030 -0.00004 0.00000 -0.00210 -0.00190 -0.61221 D47 -2.63264 -0.00003 0.00000 -0.00178 -0.00179 -2.63443 D48 -1.65236 -0.00003 0.00000 0.05567 0.05579 -1.59657 D49 0.53211 -0.00010 0.00000 0.05600 0.05599 0.58810 D50 2.59499 -0.00006 0.00000 0.05574 0.05574 2.65073 D51 0.95597 -0.00006 0.00000 -0.13227 -0.13253 0.82344 D52 3.06210 0.00013 0.00000 0.06356 0.06383 3.12592 D53 0.92091 0.00007 0.00000 0.06372 0.06380 0.98471 D54 -1.08103 0.00013 0.00000 0.06293 0.06317 -1.01786 D55 2.05903 -0.00001 0.00000 0.00063 0.00080 2.05983 D56 -1.99601 -0.00003 0.00000 -0.00088 -0.00035 -1.99635 D57 0.02518 0.00002 0.00000 0.00177 0.00183 0.02702 D58 -2.05897 -0.00007 0.00000 -0.00149 -0.00154 -2.06050 D59 1.99776 -0.00005 0.00000 -0.00060 -0.00070 1.99706 D60 -0.02629 -0.00001 0.00000 -0.00109 -0.00122 -0.02751 D61 1.58285 0.00004 0.00000 0.01887 0.01916 1.60201 D62 1.60247 0.00005 0.00000 0.02920 0.02921 1.63168 D63 -0.02044 0.00002 0.00000 0.00503 0.00499 -0.01545 D64 3.12254 0.00005 0.00000 0.00441 0.00428 3.12682 D65 -1.54167 0.00001 0.00000 0.01569 0.01599 -1.52568 D66 -1.52205 0.00002 0.00000 0.02602 0.02604 -1.49601 D67 3.13823 0.00000 0.00000 0.00184 0.00182 3.14005 D68 -0.00198 0.00002 0.00000 0.00122 0.00111 -0.00087 D69 0.01802 0.00000 0.00000 -0.00004 0.00012 0.01814 D70 -3.11089 -0.00002 0.00000 -0.00240 -0.00223 -3.11312 D71 1.46798 0.00001 0.00000 -0.01701 -0.01686 1.45112 D72 1.75234 0.00002 0.00000 -0.02661 -0.02647 1.72587 D73 -0.01495 -0.00003 0.00000 -0.00187 -0.00184 -0.01679 D74 3.12768 -0.00001 0.00000 -0.00233 -0.00238 3.12530 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.141779 0.001800 NO RMS Displacement 0.027893 0.001200 NO Predicted change in Energy=-2.753580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205361 0.100716 0.126479 2 6 0 -0.935908 -0.972929 0.803544 3 6 0 -1.828128 -0.691115 1.766014 4 6 0 -0.558713 1.383876 0.302722 5 1 0 0.624924 -0.192701 -0.510565 6 1 0 -0.719706 -1.990837 0.489868 7 1 0 -2.385902 -1.464244 2.288582 8 1 0 -0.040676 2.202877 -0.189752 9 6 0 -1.725064 1.776148 1.161669 10 1 0 -1.528194 2.743746 1.661162 11 1 0 -2.601848 1.950149 0.491873 12 6 0 -2.092468 0.716489 2.217481 13 1 0 -3.159597 0.833317 2.498335 14 1 0 -1.509032 0.895298 3.146628 15 6 0 -5.470799 1.032974 0.943651 16 6 0 -4.326527 0.201592 -0.858394 17 6 0 -4.848210 -0.849315 -0.201087 18 1 0 -6.474799 1.460516 0.832296 19 1 0 -3.714038 0.354087 -1.720722 20 1 0 -4.847729 -1.912048 -0.310606 21 1 0 -4.907286 1.318552 1.845415 22 8 0 -5.581666 -0.419993 0.916719 23 8 0 -4.678310 1.404622 -0.223029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464523 0.000000 3 C 2.438943 1.342321 0.000000 4 C 1.342542 2.438776 2.838701 0.000000 5 H 1.086873 2.184453 3.383592 2.132611 0.000000 6 H 2.184307 1.086863 2.132235 3.383730 2.458086 7 H 3.446527 2.132888 1.087160 3.923524 4.303152 8 H 2.132183 3.445841 3.923672 1.087040 2.506938 9 C 2.487607 2.882438 2.542291 1.500680 3.492160 10 H 3.330277 3.860050 3.449525 2.152788 4.239698 11 H 3.049108 3.378887 3.032879 2.128577 4.001093 12 C 2.883165 2.488169 1.501682 2.542461 3.956398 13 H 3.858745 3.328609 2.152440 3.447960 4.942549 14 H 3.384112 3.051031 2.127116 3.038027 4.371792 15 C 5.409409 4.960697 4.113127 4.966136 6.385519 16 C 4.238415 3.954470 3.731815 4.116116 4.979289 17 C 4.750358 4.041122 3.607688 4.862175 5.521060 18 H 6.453920 6.049942 5.205084 5.940235 7.412319 19 H 3.973306 3.981318 4.099565 3.887270 4.537626 20 H 5.078763 4.174400 3.862773 5.443798 5.739866 21 H 5.152277 4.701938 3.677809 4.614569 6.199989 22 O 5.458963 4.679916 3.857961 5.372243 6.372642 23 O 4.672216 4.551063 4.058565 4.153062 5.546026 6 7 8 9 10 6 H 0.000000 7 H 2.507763 0.000000 8 H 4.302349 5.008992 0.000000 9 C 3.956291 3.493821 2.201273 0.000000 10 H 4.943870 4.340103 2.435392 1.106569 0.000000 11 H 4.367360 3.864308 2.662345 1.116984 1.774758 12 C 3.492669 2.201535 3.494849 1.540325 2.176618 13 H 4.238261 2.433391 4.339260 2.175659 2.648032 14 H 4.001398 2.659433 3.872630 2.182344 2.371441 15 C 5.649976 4.190648 5.669172 3.824967 4.357258 16 C 4.430994 4.055181 4.777106 3.650684 4.543278 17 C 4.338782 3.555215 5.694592 4.301651 5.234554 18 H 6.719389 5.233935 6.556952 4.771593 5.177123 19 H 4.399023 4.598347 4.388107 3.779743 4.682470 20 H 4.205655 3.607894 6.328899 5.051873 6.048437 21 H 5.506849 3.781234 5.348628 3.286858 3.671973 22 O 5.127222 3.631168 6.229470 4.444819 5.195582 23 O 5.263830 4.449013 4.705950 3.282847 3.907258 11 12 13 14 15 11 H 0.000000 12 C 2.181538 0.000000 13 H 2.363110 1.109636 0.000000 14 H 3.058542 1.111613 1.774399 0.000000 15 C 3.045685 3.624352 2.792591 4.535159 0.000000 16 C 2.802712 3.836293 3.609492 4.945676 2.290833 17 C 3.655589 3.986894 3.601325 5.039939 2.289334 18 H 3.918595 4.655872 3.762929 5.507672 1.096909 19 H 2.946177 4.274373 4.282232 5.370852 3.262817 20 H 4.539220 4.570765 4.275157 5.566018 3.261062 21 H 2.747005 2.902432 1.927738 3.663390 1.101037 22 O 3.831108 3.893338 3.152573 4.825851 1.457439 23 O 2.262826 3.621629 3.168391 4.653851 1.458528 16 17 18 19 20 16 C 0.000000 17 C 1.344845 0.000000 18 H 3.009717 3.008154 0.000000 19 H 1.068647 2.245843 3.919679 0.000000 20 H 2.244815 1.068361 3.915069 2.899835 0.000000 21 H 2.982526 2.981830 1.871808 3.882186 3.884424 22 O 2.261143 1.404196 2.083537 3.323150 2.066693 23 O 1.405248 2.260437 2.084277 2.067976 3.322148 21 22 23 21 H 0.000000 22 O 2.083220 0.000000 23 O 2.082859 2.333302 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.693034 0.412476 -0.830477 2 6 0 -2.018886 1.404348 0.010085 3 6 0 -1.257841 1.018148 1.046177 4 6 0 -2.400680 -0.892723 -0.714708 5 1 0 -3.431561 0.783720 -1.536203 6 1 0 -2.166211 2.450215 -0.246291 7 1 0 -0.745152 1.728587 1.689870 8 1 0 -2.878895 -1.652619 -1.327510 9 6 0 -1.358315 -1.391723 0.242640 10 1 0 -1.641844 -2.385562 0.638102 11 1 0 -0.412490 -1.548686 -0.330450 12 6 0 -1.090615 -0.428119 1.414137 13 1 0 -0.068996 -0.605935 1.809065 14 1 0 -1.786832 -0.653140 2.250996 15 6 0 2.406214 -0.777244 0.527444 16 6 0 1.512234 0.228531 -1.326507 17 6 0 1.980860 1.207145 -0.531955 18 1 0 3.403566 -1.233168 0.502344 19 1 0 1.004151 0.163872 -2.264418 20 1 0 2.024243 2.274325 -0.557244 21 1 0 1.729992 -1.107386 1.331194 22 8 0 2.561369 0.668447 0.627606 23 8 0 1.749932 -1.030853 -0.750163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8654565 0.6940505 0.6630036 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.9121000709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000595 0.002094 0.000175 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586129181584E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9984 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 -0.000014709 0.000042315 -0.000010479 2 6 0.000000106 0.000002321 0.000012468 3 6 0.000019198 -0.000148401 0.000015838 4 6 0.000014145 -0.000031922 0.000002797 5 1 -0.000000081 0.000003456 0.000005691 6 1 -0.000013977 0.000006893 -0.000008132 7 1 0.000011513 -0.000028436 0.000016757 8 1 0.000006349 -0.000002733 0.000010257 9 6 -0.000011095 0.000021170 -0.000022562 10 1 -0.000019104 0.000009631 -0.000016057 11 1 -0.000006156 -0.000041070 -0.000004632 12 6 -0.000045527 0.000137478 0.000052072 13 1 0.000058961 0.000002179 -0.000051700 14 1 0.000018698 -0.000001599 -0.000018975 15 6 0.000053196 0.000064259 0.000081003 16 6 0.000032096 0.000042144 0.000084076 17 6 0.000071462 -0.000205565 -0.000161197 18 1 0.000027481 0.000031547 -0.000002876 19 1 -0.000042663 -0.000000690 -0.000018283 20 1 0.000002261 0.000094223 0.000029601 21 1 -0.000142902 -0.000123119 -0.000029366 22 8 -0.000002413 0.000151751 0.000041652 23 8 -0.000016840 -0.000025832 -0.000007955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205565 RMS 0.000058311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134260 RMS 0.000025823 Search for a saddle point. Step number 74 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 56 57 58 59 60 65 66 67 68 69 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00088 0.00005 0.00014 0.00035 0.00084 Eigenvalues --- 0.00561 0.00746 0.00878 0.00923 0.00958 Eigenvalues --- 0.01481 0.01594 0.01703 0.01875 0.02149 Eigenvalues --- 0.02433 0.02524 0.02694 0.03128 0.03328 Eigenvalues --- 0.03397 0.03736 0.03955 0.04742 0.05535 Eigenvalues --- 0.05620 0.05795 0.06332 0.07166 0.07701 Eigenvalues --- 0.08171 0.08711 0.09747 0.10435 0.10703 Eigenvalues --- 0.10978 0.13060 0.14314 0.14955 0.20736 Eigenvalues --- 0.22478 0.23265 0.23577 0.23957 0.24315 Eigenvalues --- 0.24736 0.24984 0.25262 0.25701 0.26464 Eigenvalues --- 0.27309 0.27380 0.28053 0.31474 0.31682 Eigenvalues --- 0.32800 0.34833 0.38369 0.39730 0.41994 Eigenvalues --- 0.64217 0.64984 0.71281 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.86968 0.19607 0.15645 0.14578 -0.14247 D66 A40 D65 R12 A39 1 0.14003 -0.13748 0.12936 0.11072 0.06739 RFO step: Lambda0=1.812103680D-07 Lambda=-1.03174091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01844391 RMS(Int)= 0.00009765 Iteration 2 RMS(Cart)= 0.00013868 RMS(Int)= 0.00003208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76755 0.00001 0.00000 -0.00002 -0.00001 2.76753 R2 2.53704 -0.00003 0.00000 -0.00016 -0.00016 2.53687 R3 2.05389 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.53662 -0.00002 0.00000 -0.00001 0.00000 2.53662 R5 2.05387 -0.00001 0.00000 0.00002 0.00002 2.05390 R6 2.05443 0.00001 0.00000 -0.00019 -0.00020 2.05424 R7 2.83777 0.00010 0.00000 0.00095 0.00099 2.83875 R8 6.81754 -0.00003 0.00000 0.10658 0.10655 6.92410 R9 2.05421 0.00000 0.00000 0.00002 0.00002 2.05422 R10 2.83587 0.00000 0.00000 -0.00019 -0.00019 2.83569 R11 6.71838 0.00003 0.00000 0.13334 0.13333 6.85172 R12 6.81793 -0.00001 0.00000 0.15754 0.15757 6.97550 R13 2.09111 0.00000 0.00000 0.00001 0.00001 2.09112 R14 2.11079 0.00000 0.00000 0.00003 0.00003 2.11083 R15 2.91079 0.00000 0.00000 0.00008 0.00007 2.91086 R16 2.09691 -0.00003 0.00000 -0.00017 -0.00016 2.09674 R17 2.10065 -0.00001 0.00000 -0.00017 -0.00017 2.10048 R18 3.64290 0.00002 0.00000 0.01543 0.01544 3.65834 R19 2.07286 -0.00001 0.00000 0.00009 0.00009 2.07295 R20 2.08066 -0.00013 0.00000 -0.00096 -0.00096 2.07969 R21 2.75416 -0.00005 0.00000 -0.00091 -0.00093 2.75323 R22 2.75622 -0.00001 0.00000 0.00012 0.00011 2.75633 R23 2.54139 0.00000 0.00000 0.00011 0.00010 2.54149 R24 2.01945 -0.00001 0.00000 -0.00001 -0.00001 2.01944 R25 2.65553 0.00001 0.00000 0.00033 0.00031 2.65584 R26 2.01891 -0.00008 0.00000 -0.00049 -0.00051 2.01840 R27 2.65355 0.00009 0.00000 0.00007 0.00008 2.65363 A1 2.10447 0.00001 0.00000 0.00018 0.00018 2.10465 A2 2.04219 0.00000 0.00000 -0.00011 -0.00012 2.04207 A3 2.13652 -0.00001 0.00000 -0.00006 -0.00007 2.13646 A4 2.10498 0.00000 0.00000 0.00027 0.00029 2.10527 A5 2.04198 0.00000 0.00000 -0.00011 -0.00012 2.04185 A6 2.13623 0.00000 0.00000 -0.00016 -0.00017 2.13606 A7 2.13693 0.00000 0.00000 0.00025 0.00022 2.13714 A8 2.12864 -0.00001 0.00000 -0.00029 -0.00032 2.12832 A9 1.72770 -0.00001 0.00000 -0.00005 0.00000 1.72770 A10 2.01725 0.00001 0.00000 0.00004 0.00010 2.01736 A11 1.62850 -0.00004 0.00000 -0.01518 -0.01523 1.61327 A12 2.13554 -0.00001 0.00000 -0.00010 -0.00010 2.13544 A13 2.12885 0.00001 0.00000 0.00015 0.00015 2.12900 A14 2.01834 0.00000 0.00000 -0.00004 -0.00004 2.01830 A15 1.66299 -0.00004 0.00000 -0.01614 -0.01610 1.64689 A16 1.92693 0.00000 0.00000 0.00000 0.00000 1.92694 A17 1.88344 0.00001 0.00000 0.00052 0.00053 1.88397 A18 1.98001 0.00000 0.00000 0.00027 0.00026 1.98027 A19 1.84846 0.00000 0.00000 -0.00064 -0.00064 1.84782 A20 1.91196 0.00001 0.00000 0.00014 0.00014 1.91210 A21 1.90812 -0.00001 0.00000 -0.00036 -0.00036 1.90776 A22 1.97881 -0.00001 0.00000 0.00044 0.00046 1.97927 A23 1.92204 0.00001 0.00000 -0.00002 -0.00002 1.92202 A24 1.88565 0.00000 0.00000 -0.00021 -0.00021 1.88544 A25 1.90757 -0.00001 0.00000 -0.00147 -0.00149 1.90608 A26 1.91461 0.00002 0.00000 0.00007 0.00006 1.91467 A27 1.85069 0.00000 0.00000 0.00126 0.00129 1.85198 A28 2.51948 0.00002 0.00000 0.01351 0.01336 2.53284 A29 2.03812 -0.00001 0.00000 -0.00048 -0.00043 2.03770 A30 1.89344 0.00002 0.00000 0.00024 0.00026 1.89369 A31 1.89316 0.00000 0.00000 -0.00030 -0.00030 1.89285 A32 1.88877 -0.00001 0.00000 -0.00038 -0.00041 1.88836 A33 1.88699 0.00002 0.00000 0.00118 0.00113 1.88813 A34 1.85519 -0.00003 0.00000 -0.00025 -0.00024 1.85495 A35 2.38654 -0.00001 0.00000 -0.00016 -0.00016 2.38638 A36 1.92932 0.00002 0.00000 0.00017 0.00017 1.92949 A37 1.96726 -0.00001 0.00000 0.00001 0.00000 1.96726 A38 1.47816 0.00001 0.00000 -0.00587 -0.00588 1.47228 A39 1.67010 -0.00001 0.00000 0.00961 0.00965 1.67974 A40 1.56060 -0.00001 0.00000 -0.00525 -0.00530 1.55530 A41 1.78111 0.00001 0.00000 -0.01145 -0.01141 1.76970 A42 1.42749 0.00000 0.00000 -0.00591 -0.00595 1.42154 A43 2.38479 0.00004 0.00000 0.00102 0.00104 2.38583 A44 1.93133 -0.00007 0.00000 -0.00069 -0.00069 1.93064 A45 1.96706 0.00003 0.00000 -0.00033 -0.00034 1.96671 A46 2.31327 0.00000 0.00000 0.00514 0.00497 2.31824 A47 1.85436 0.00005 0.00000 0.00085 0.00084 1.85520 A48 1.85411 0.00002 0.00000 -0.00003 -0.00003 1.85408 D1 -0.18229 -0.00002 0.00000 0.00046 0.00045 -0.18183 D2 2.95956 -0.00003 0.00000 0.00019 0.00019 2.95975 D3 2.95493 0.00000 0.00000 0.00009 0.00009 2.95502 D4 -0.18641 -0.00001 0.00000 -0.00018 -0.00018 -0.18659 D5 -3.13522 0.00001 0.00000 -0.00076 -0.00076 -3.13598 D6 -0.02767 0.00001 0.00000 -0.00046 -0.00046 -0.02813 D7 0.01099 0.00000 0.00000 -0.00038 -0.00038 0.01061 D8 3.11854 -0.00001 0.00000 -0.00008 -0.00008 3.11847 D9 -3.14035 -0.00001 0.00000 0.00092 0.00091 -3.13943 D10 -0.02896 0.00001 0.00000 0.00098 0.00098 -0.02798 D11 1.71016 -0.00004 0.00000 -0.01747 -0.01749 1.69268 D12 0.00097 0.00000 0.00000 0.00120 0.00120 0.00217 D13 3.11236 0.00002 0.00000 0.00126 0.00126 3.11363 D14 -1.43170 -0.00003 0.00000 -0.01719 -0.01720 -1.44890 D15 -1.40530 -0.00002 0.00000 -0.01335 -0.01331 -1.41862 D16 1.76470 -0.00004 0.00000 -0.01341 -0.01337 1.75133 D17 0.40538 0.00000 0.00000 -0.00220 -0.00219 0.40319 D18 2.54877 -0.00001 0.00000 -0.00381 -0.00383 2.54494 D19 -1.72048 -0.00001 0.00000 -0.00243 -0.00242 -1.72290 D20 -2.76447 0.00002 0.00000 -0.00214 -0.00213 -2.76660 D21 -0.62109 0.00000 0.00000 -0.00374 -0.00376 -0.62485 D22 1.39285 0.00001 0.00000 -0.00236 -0.00236 1.39049 D23 -1.38777 0.00003 0.00000 0.00783 0.00777 -1.38001 D24 0.75561 0.00002 0.00000 0.00622 0.00614 0.76175 D25 2.76955 0.00002 0.00000 0.00760 0.00754 2.77709 D26 -1.11854 -0.00003 0.00000 -0.01007 -0.01007 -1.12861 D27 1.26261 0.00001 0.00000 -0.00961 -0.00961 1.25300 D28 -3.05253 0.00004 0.00000 -0.01019 -0.01023 -3.06276 D29 1.02981 -0.00005 0.00000 -0.01381 -0.01376 1.01605 D30 -2.87223 -0.00001 0.00000 -0.01335 -0.01330 -2.88553 D31 -0.90418 0.00002 0.00000 -0.01393 -0.01393 -0.91811 D32 2.55817 0.00002 0.00000 -0.00043 -0.00043 2.55774 D33 -1.71237 0.00003 0.00000 -0.00089 -0.00089 -1.71327 D34 0.40448 0.00001 0.00000 -0.00081 -0.00081 0.40367 D35 -0.61532 0.00001 0.00000 -0.00015 -0.00015 -0.61547 D36 1.39732 0.00002 0.00000 -0.00061 -0.00061 1.39671 D37 -2.76901 0.00001 0.00000 -0.00053 -0.00053 -2.76954 D38 2.28402 0.00001 0.00000 -0.00794 -0.00799 2.27602 D39 -0.56380 -0.00001 0.00000 0.00199 0.00198 -0.56182 D40 -2.71516 0.00000 0.00000 0.00279 0.00280 -2.71236 D41 1.54581 -0.00001 0.00000 0.00207 0.00206 1.54787 D42 -2.72567 -0.00001 0.00000 0.00169 0.00168 -2.72399 D43 1.40615 -0.00001 0.00000 0.00249 0.00250 1.40865 D44 -0.61607 -0.00001 0.00000 0.00177 0.00176 -0.61430 D45 1.53915 -0.00001 0.00000 0.00257 0.00257 1.54172 D46 -0.61221 -0.00001 0.00000 0.00338 0.00339 -0.60882 D47 -2.63443 -0.00001 0.00000 0.00266 0.00265 -2.63177 D48 -1.59657 -0.00002 0.00000 -0.00663 -0.00666 -1.60322 D49 0.58810 -0.00004 0.00000 -0.00710 -0.00712 0.58098 D50 2.65073 -0.00003 0.00000 -0.00708 -0.00711 2.64363 D51 0.82344 -0.00005 0.00000 -0.03316 -0.03328 0.79016 D52 3.12592 0.00004 0.00000 0.02895 0.02894 -3.12833 D53 0.98471 0.00003 0.00000 0.02928 0.02923 1.01394 D54 -1.01786 0.00005 0.00000 0.02917 0.02914 -0.98871 D55 2.05983 0.00000 0.00000 -0.00179 -0.00177 2.05806 D56 -1.99635 0.00000 0.00000 -0.00248 -0.00241 -1.99876 D57 0.02702 0.00000 0.00000 -0.00142 -0.00142 0.02560 D58 -2.06050 -0.00001 0.00000 0.00164 0.00161 -2.05889 D59 1.99706 -0.00002 0.00000 0.00165 0.00159 1.99865 D60 -0.02751 0.00000 0.00000 0.00165 0.00164 -0.02587 D61 1.60201 0.00001 0.00000 0.00992 0.00996 1.61197 D62 1.63168 0.00002 0.00000 0.01280 0.01278 1.64446 D63 -0.01545 0.00001 0.00000 0.00215 0.00216 -0.01329 D64 3.12682 0.00001 0.00000 0.00212 0.00210 3.12891 D65 -1.52568 0.00000 0.00000 0.00818 0.00824 -1.51744 D66 -1.49601 0.00001 0.00000 0.01105 0.01106 -1.48495 D67 3.14005 0.00000 0.00000 0.00041 0.00043 3.14048 D68 -0.00087 0.00000 0.00000 0.00037 0.00037 -0.00050 D69 0.01814 0.00000 0.00000 -0.00128 -0.00127 0.01686 D70 -3.11312 -0.00001 0.00000 -0.00257 -0.00255 -3.11568 D71 1.45112 0.00001 0.00000 -0.00755 -0.00759 1.44352 D72 1.72587 0.00002 0.00000 -0.01364 -0.01362 1.71225 D73 -0.01679 0.00000 0.00000 0.00068 0.00068 -0.01611 D74 3.12530 0.00000 0.00000 0.00066 0.00063 3.12594 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.072553 0.001800 NO RMS Displacement 0.018483 0.001200 NO Predicted change in Energy=-5.400148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192764 0.095816 0.133482 2 6 0 -0.913503 -0.976930 0.822364 3 6 0 -1.807346 -0.693133 1.782742 4 6 0 -0.556413 1.377700 0.296953 5 1 0 0.639384 -0.197228 -0.501302 6 1 0 -0.688960 -1.996114 0.518818 7 1 0 -2.357334 -1.465540 2.314335 8 1 0 -0.045190 2.195800 -0.204084 9 6 0 -1.725173 1.769366 1.152720 10 1 0 -1.535538 2.743379 1.642454 11 1 0 -2.603921 1.930493 0.482247 12 6 0 -2.084301 0.717379 2.219054 13 1 0 -3.152963 0.828411 2.496060 14 1 0 -1.503481 0.910797 3.146809 15 6 0 -5.481825 1.028985 0.949586 16 6 0 -4.341830 0.218611 -0.864885 17 6 0 -4.869603 -0.839384 -0.223904 18 1 0 -6.483337 1.463734 0.843356 19 1 0 -3.729797 0.380863 -1.725747 20 1 0 -4.875931 -1.900107 -0.349000 21 1 0 -4.918950 1.297323 1.856408 22 8 0 -5.600235 -0.422309 0.900424 23 8 0 -4.686025 1.413863 -0.210608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464516 0.000000 3 C 2.439134 1.342320 0.000000 4 C 1.342456 2.438822 2.839147 0.000000 5 H 1.086875 2.184373 3.383677 2.132496 0.000000 6 H 2.184232 1.086875 2.132147 3.383699 2.457871 7 H 3.446639 2.132924 1.087056 3.923922 4.303109 8 H 2.132055 3.445835 3.924106 1.087048 2.506704 9 C 2.487547 2.882721 2.543144 1.500580 3.492050 10 H 3.330109 3.860074 3.450098 2.152704 4.239475 11 H 3.049812 3.380281 3.034672 2.128898 4.001699 12 C 2.883377 2.488411 1.502204 2.542624 3.956678 13 H 3.857622 3.328016 2.152813 3.446717 4.941458 14 H 3.385603 3.051988 2.127346 3.039180 4.373592 15 C 5.432403 4.990936 4.142661 4.980685 6.409202 16 C 4.269259 4.003692 3.776880 4.125863 5.011747 17 C 4.782798 4.094426 3.664074 4.877537 5.553220 18 H 6.476607 6.081145 5.234445 5.952680 7.436401 19 H 4.006070 4.033359 4.142317 3.892990 4.574188 20 H 5.113566 4.233814 3.926490 5.460725 5.774226 21 H 5.171937 4.720707 3.694513 4.633583 6.219932 22 O 5.486110 4.720080 3.903568 5.389281 6.399089 23 O 4.695215 4.584195 4.086523 4.160844 5.571364 6 7 8 9 10 6 H 0.000000 7 H 2.507761 0.000000 8 H 4.302229 5.009377 0.000000 9 C 3.956565 3.494795 2.201161 0.000000 10 H 4.943890 4.340711 2.435299 1.106572 0.000000 11 H 4.368828 3.866574 2.662432 1.117002 1.774346 12 C 3.492968 2.201991 3.495039 1.540363 2.176760 13 H 4.237775 2.434802 4.338062 2.174521 2.647982 14 H 4.002488 2.658769 3.873800 2.182356 2.371175 15 C 5.684043 4.224647 5.678857 3.834300 4.358026 16 C 4.490334 4.108775 4.775674 3.649995 4.531719 17 C 4.400845 3.625772 5.699799 4.311393 5.237888 18 H 6.756529 5.269566 6.563749 4.777996 5.172695 19 H 4.464839 4.649207 4.380159 3.772536 4.662728 20 H 4.277038 3.691278 6.335102 5.064332 6.056903 21 H 5.525277 3.795390 5.367162 3.304272 3.685693 22 O 5.171374 3.688345 6.239628 4.459058 5.205185 23 O 5.304388 4.482087 4.706254 3.278977 3.889347 11 12 13 14 15 11 H 0.000000 12 C 2.181318 0.000000 13 H 2.360397 1.109549 0.000000 14 H 3.057881 1.111526 1.775120 0.000000 15 C 3.051795 3.640305 2.802751 4.546314 0.000000 16 C 2.786689 3.854334 3.616796 4.962765 2.290982 17 C 3.647490 4.018639 3.623064 5.074999 2.289693 18 H 3.924046 4.669166 3.771798 5.514581 1.096958 19 H 2.923045 4.287465 4.284471 5.383225 3.262985 20 H 4.530618 4.608615 4.302068 5.612065 3.260830 21 H 2.765607 2.916005 1.935909 3.671507 1.100527 22 O 3.832551 3.924216 3.177971 4.858684 1.456946 23 O 2.254354 3.627302 3.165294 4.653376 1.458588 16 17 18 19 20 16 C 0.000000 17 C 1.344899 0.000000 18 H 3.009065 3.007911 0.000000 19 H 1.068641 2.245817 3.918531 0.000000 20 H 2.245076 1.068093 3.914191 2.900324 0.000000 21 H 2.983642 2.982557 1.871169 3.884047 3.884486 22 O 2.260680 1.404239 2.083334 3.322710 2.066292 23 O 1.405409 2.260752 2.084144 2.068117 3.322290 21 22 23 21 H 0.000000 22 O 2.082111 0.000000 23 O 2.083360 2.332744 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.705966 0.394622 -0.840582 2 6 0 -2.049808 1.400730 -0.002721 3 6 0 -1.289149 1.031685 1.039885 4 6 0 -2.397214 -0.905784 -0.714868 5 1 0 -3.445538 0.751570 -1.552564 6 1 0 -2.209715 2.442860 -0.266712 7 1 0 -0.790318 1.752996 1.682201 8 1 0 -2.862507 -1.675750 -1.325057 9 6 0 -1.353548 -1.385122 0.250915 10 1 0 -1.626452 -2.379857 0.651577 11 1 0 -0.402756 -1.534467 -0.315993 12 6 0 -1.103386 -0.410453 1.417172 13 1 0 -0.080360 -0.572204 1.815106 14 1 0 -1.799291 -0.639743 2.253014 15 6 0 2.416489 -0.755750 0.555159 16 6 0 1.530511 0.197329 -1.330387 17 6 0 2.000819 1.197797 -0.564471 18 1 0 3.412377 -1.215555 0.544929 19 1 0 1.026032 0.106331 -2.268052 20 1 0 2.048850 2.263316 -0.620891 21 1 0 1.739124 -1.059126 1.367747 22 8 0 2.575962 0.691318 0.612209 23 8 0 1.761296 -1.045155 -0.715449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8647646 0.6863885 0.6564358 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.3803131279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008426 0.001423 -0.001483 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586176256150E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9984 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 0.000018722 -0.000046021 -0.000002962 2 6 -0.000062128 -0.000014160 0.000025627 3 6 -0.000008727 0.000230158 0.000011037 4 6 -0.000009844 0.000059524 0.000000153 5 1 0.000003965 -0.000003401 -0.000001846 6 1 0.000004829 -0.000007211 0.000004315 7 1 -0.000002138 -0.000024450 0.000016770 8 1 0.000001855 0.000004630 -0.000001512 9 6 0.000034167 -0.000012197 -0.000005028 10 1 -0.000006334 0.000001739 0.000007649 11 1 0.000016501 -0.000004005 -0.000006541 12 6 -0.000045168 -0.000102511 -0.000103511 13 1 0.000073972 -0.000077674 0.000062225 14 1 -0.000021267 0.000002409 -0.000002012 15 6 0.000015771 0.000150881 -0.000062442 16 6 -0.000010354 -0.000007177 0.000048313 17 6 0.000040363 0.000169806 -0.000081389 18 1 0.000006761 0.000035894 -0.000004408 19 1 -0.000014198 0.000006771 0.000005741 20 1 0.000033894 -0.000038251 -0.000016295 21 1 0.000026613 0.000018351 0.000070357 22 8 -0.000112283 -0.000240246 0.000099465 23 8 0.000015030 -0.000102858 -0.000063706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240246 RMS 0.000063474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158830 RMS 0.000029594 Search for a saddle point. Step number 75 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 40 41 46 47 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00089 0.00009 0.00011 0.00034 0.00088 Eigenvalues --- 0.00562 0.00747 0.00868 0.00903 0.00958 Eigenvalues --- 0.01479 0.01592 0.01701 0.01874 0.02148 Eigenvalues --- 0.02433 0.02522 0.02694 0.03124 0.03328 Eigenvalues --- 0.03395 0.03734 0.03955 0.04739 0.05526 Eigenvalues --- 0.05616 0.05796 0.06326 0.07161 0.07701 Eigenvalues --- 0.08168 0.08708 0.09735 0.10435 0.10703 Eigenvalues --- 0.10978 0.13023 0.14312 0.14954 0.20739 Eigenvalues --- 0.22488 0.23258 0.23571 0.23950 0.24294 Eigenvalues --- 0.24734 0.24975 0.25259 0.25692 0.26464 Eigenvalues --- 0.27305 0.27380 0.28053 0.31466 0.31682 Eigenvalues --- 0.32780 0.34830 0.38368 0.39714 0.41992 Eigenvalues --- 0.64213 0.64977 0.71280 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 0.87335 -0.19431 -0.15294 -0.14522 0.13917 A40 D66 D65 R12 R8 1 0.13668 -0.13537 -0.12765 -0.12121 -0.07160 RFO step: Lambda0=5.945385054D-09 Lambda=-2.19261714D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00998288 RMS(Int)= 0.00010916 Iteration 2 RMS(Cart)= 0.00011248 RMS(Int)= 0.00004388 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76753 0.00000 0.00000 0.00009 0.00008 2.76761 R2 2.53687 0.00003 0.00000 0.00015 0.00014 2.53702 R3 2.05390 0.00001 0.00000 -0.00001 -0.00001 2.05389 R4 2.53662 -0.00003 0.00000 -0.00002 -0.00002 2.53659 R5 2.05390 0.00001 0.00000 0.00000 0.00000 2.05390 R6 2.05424 0.00003 0.00000 0.00024 0.00023 2.05447 R7 2.83875 -0.00015 0.00000 -0.00084 -0.00080 2.83795 R8 6.92410 0.00000 0.00000 0.00218 0.00219 6.92629 R9 2.05422 0.00001 0.00000 -0.00002 -0.00002 2.05421 R10 2.83569 -0.00001 0.00000 0.00004 0.00003 2.83572 R11 6.85172 -0.00001 0.00000 0.01166 0.01163 6.86335 R12 6.97550 0.00001 0.00000 0.02655 0.02653 7.00203 R13 2.09112 0.00000 0.00000 -0.00002 -0.00002 2.09110 R14 2.11083 -0.00001 0.00000 0.00001 0.00001 2.11084 R15 2.91086 0.00002 0.00000 -0.00007 -0.00006 2.91080 R16 2.09674 -0.00005 0.00000 -0.00056 -0.00052 2.09622 R17 2.10048 -0.00001 0.00000 0.00015 0.00015 2.10063 R18 3.65834 0.00001 0.00000 0.01403 0.01408 3.67242 R19 2.07295 0.00001 0.00000 -0.00003 -0.00003 2.07292 R20 2.07969 0.00007 0.00000 0.00024 0.00027 2.07996 R21 2.75323 0.00016 0.00000 0.00102 0.00098 2.75421 R22 2.75633 0.00001 0.00000 -0.00012 -0.00011 2.75622 R23 2.54149 -0.00007 0.00000 -0.00017 -0.00016 2.54133 R24 2.01944 -0.00001 0.00000 -0.00002 -0.00002 2.01942 R25 2.65584 -0.00009 0.00000 -0.00034 -0.00032 2.65552 R26 2.01840 0.00003 0.00000 0.00029 0.00030 2.01870 R27 2.65363 0.00007 0.00000 0.00025 0.00022 2.65385 A1 2.10465 -0.00002 0.00000 -0.00009 -0.00009 2.10455 A2 2.04207 0.00001 0.00000 0.00003 0.00003 2.04211 A3 2.13646 0.00001 0.00000 0.00006 0.00006 2.13651 A4 2.10527 0.00002 0.00000 -0.00017 -0.00016 2.10510 A5 2.04185 -0.00001 0.00000 0.00009 0.00009 2.04195 A6 2.13606 -0.00001 0.00000 0.00007 0.00007 2.13614 A7 2.13714 -0.00003 0.00000 -0.00039 -0.00039 2.13675 A8 2.12832 0.00002 0.00000 0.00016 0.00016 2.12849 A9 1.72770 -0.00001 0.00000 -0.01279 -0.01277 1.71493 A10 2.01736 0.00001 0.00000 0.00023 0.00022 2.01758 A11 1.61327 0.00003 0.00000 0.00906 0.00908 1.62235 A12 2.13544 0.00002 0.00000 0.00010 0.00010 2.13554 A13 2.12900 -0.00003 0.00000 -0.00021 -0.00021 2.12879 A14 2.01830 0.00002 0.00000 0.00011 0.00010 2.01840 A15 1.64689 0.00000 0.00000 -0.00721 -0.00718 1.63971 A16 1.92694 -0.00001 0.00000 0.00030 0.00029 1.92722 A17 1.88397 -0.00001 0.00000 -0.00020 -0.00020 1.88377 A18 1.98027 0.00002 0.00000 -0.00019 -0.00018 1.98009 A19 1.84782 0.00000 0.00000 0.00008 0.00009 1.84791 A20 1.91210 -0.00001 0.00000 -0.00004 -0.00004 1.91206 A21 1.90776 0.00000 0.00000 0.00007 0.00006 1.90782 A22 1.97927 0.00000 0.00000 -0.00010 -0.00012 1.97915 A23 1.92202 0.00001 0.00000 -0.00037 -0.00025 1.92177 A24 1.88544 0.00000 0.00000 0.00015 0.00012 1.88556 A25 1.90608 0.00002 0.00000 0.00143 0.00132 1.90740 A26 1.91467 -0.00001 0.00000 -0.00033 -0.00031 1.91436 A27 1.85198 -0.00002 0.00000 -0.00085 -0.00083 1.85115 A28 2.53284 -0.00004 0.00000 -0.00689 -0.00718 2.52566 A29 2.03770 0.00000 0.00000 -0.00021 -0.00018 2.03752 A30 1.89369 0.00002 0.00000 0.00016 0.00010 1.89380 A31 1.89285 -0.00001 0.00000 -0.00031 -0.00027 1.89259 A32 1.88836 -0.00002 0.00000 0.00007 0.00014 1.88850 A33 1.88813 0.00002 0.00000 0.00029 0.00020 1.88832 A34 1.85495 -0.00001 0.00000 0.00001 0.00001 1.85497 A35 2.38638 0.00000 0.00000 0.00005 0.00006 2.38644 A36 1.92949 0.00002 0.00000 -0.00002 -0.00003 1.92946 A37 1.96726 -0.00002 0.00000 -0.00003 -0.00003 1.96724 A38 1.47228 -0.00001 0.00000 -0.00468 -0.00462 1.46766 A39 1.67974 0.00001 0.00000 0.00508 0.00508 1.68482 A40 1.55530 0.00000 0.00000 -0.00125 -0.00134 1.55395 A41 1.76970 0.00000 0.00000 -0.00524 -0.00520 1.76450 A42 1.42154 -0.00001 0.00000 -0.00415 -0.00423 1.41731 A43 2.38583 -0.00003 0.00000 -0.00078 -0.00078 2.38505 A44 1.93064 0.00006 0.00000 0.00040 0.00040 1.93104 A45 1.96671 -0.00003 0.00000 0.00039 0.00038 1.96710 A46 2.31824 0.00000 0.00000 0.01123 0.01118 2.32942 A47 1.85520 -0.00010 0.00000 -0.00062 -0.00060 1.85460 A48 1.85408 0.00003 0.00000 0.00018 0.00017 1.85425 D1 -0.18183 0.00000 0.00000 -0.00046 -0.00045 -0.18228 D2 2.95975 0.00002 0.00000 -0.00005 -0.00004 2.95971 D3 2.95502 0.00000 0.00000 -0.00058 -0.00057 2.95444 D4 -0.18659 0.00001 0.00000 -0.00017 -0.00017 -0.18675 D5 -3.13598 -0.00001 0.00000 -0.00008 -0.00009 -3.13607 D6 -0.02813 -0.00001 0.00000 -0.00023 -0.00023 -0.02836 D7 0.01061 0.00000 0.00000 0.00004 0.00005 0.01066 D8 3.11847 0.00000 0.00000 -0.00010 -0.00009 3.11837 D9 -3.13943 0.00001 0.00000 0.00039 0.00039 -3.13904 D10 -0.02798 0.00000 0.00000 0.00022 0.00020 -0.02777 D11 1.69268 0.00003 0.00000 0.00281 0.00283 1.69551 D12 0.00217 0.00000 0.00000 -0.00004 -0.00004 0.00213 D13 3.11363 -0.00001 0.00000 -0.00021 -0.00023 3.11340 D14 -1.44890 0.00002 0.00000 0.00238 0.00240 -1.44650 D15 -1.41862 0.00002 0.00000 0.01347 0.01345 -1.40517 D16 1.75133 0.00003 0.00000 0.01364 0.01362 1.76496 D17 0.40319 -0.00001 0.00000 0.00064 0.00063 0.40382 D18 2.54494 0.00002 0.00000 0.00215 0.00207 2.54702 D19 -1.72290 0.00000 0.00000 0.00102 0.00102 -1.72188 D20 -2.76660 -0.00002 0.00000 0.00046 0.00044 -2.76616 D21 -0.62485 0.00001 0.00000 0.00198 0.00189 -0.62296 D22 1.39049 -0.00001 0.00000 0.00084 0.00083 1.39132 D23 -1.38001 -0.00001 0.00000 0.00999 0.00995 -1.37006 D24 0.76175 0.00002 0.00000 0.01150 0.01139 0.77314 D25 2.77709 -0.00001 0.00000 0.01037 0.01034 2.78742 D26 -1.12861 0.00000 0.00000 -0.00918 -0.00919 -1.13779 D27 1.25300 -0.00003 0.00000 -0.01037 -0.01038 1.24262 D28 -3.06276 -0.00006 0.00000 -0.00998 -0.01000 -3.07276 D29 1.01605 0.00002 0.00000 -0.00902 -0.00907 1.00698 D30 -2.88553 -0.00001 0.00000 -0.01021 -0.01026 -2.89579 D31 -0.91811 -0.00004 0.00000 -0.00981 -0.00989 -0.92799 D32 2.55774 -0.00001 0.00000 0.00104 0.00103 2.55877 D33 -1.71327 -0.00001 0.00000 0.00118 0.00117 -1.71209 D34 0.40367 -0.00001 0.00000 0.00101 0.00100 0.40466 D35 -0.61547 0.00000 0.00000 0.00090 0.00090 -0.61457 D36 1.39671 -0.00001 0.00000 0.00105 0.00105 1.39776 D37 -2.76954 0.00000 0.00000 0.00087 0.00087 -2.76867 D38 2.27602 0.00000 0.00000 -0.01036 -0.01034 2.26568 D39 -0.56182 0.00000 0.00000 -0.00120 -0.00118 -0.56300 D40 -2.71236 -0.00002 0.00000 -0.00171 -0.00175 -2.71411 D41 1.54787 0.00000 0.00000 -0.00132 -0.00133 1.54654 D42 -2.72399 0.00000 0.00000 -0.00142 -0.00139 -2.72539 D43 1.40865 -0.00002 0.00000 -0.00193 -0.00197 1.40669 D44 -0.61430 0.00000 0.00000 -0.00154 -0.00154 -0.61584 D45 1.54172 0.00000 0.00000 -0.00154 -0.00151 1.54021 D46 -0.60882 -0.00002 0.00000 -0.00205 -0.00208 -0.61090 D47 -2.63177 0.00000 0.00000 -0.00165 -0.00166 -2.63343 D48 -1.60322 -0.00002 0.00000 0.03611 0.03609 -1.56713 D49 0.58098 0.00000 0.00000 0.03672 0.03668 0.61766 D50 2.64363 -0.00001 0.00000 0.03660 0.03653 2.68016 D51 0.79016 0.00004 0.00000 -0.05632 -0.05628 0.73388 D52 -3.12833 0.00002 0.00000 0.02153 0.02163 -3.10669 D53 1.01394 0.00002 0.00000 0.02141 0.02150 1.03545 D54 -0.98871 0.00003 0.00000 0.02121 0.02131 -0.96740 D55 2.05806 0.00000 0.00000 0.00134 0.00139 2.05944 D56 -1.99876 0.00000 0.00000 0.00124 0.00133 -1.99743 D57 0.02560 0.00001 0.00000 0.00162 0.00164 0.02723 D58 -2.05889 -0.00002 0.00000 -0.00161 -0.00161 -2.06050 D59 1.99865 -0.00003 0.00000 -0.00134 -0.00134 1.99731 D60 -0.02587 -0.00001 0.00000 -0.00157 -0.00161 -0.02748 D61 1.61197 0.00001 0.00000 0.00359 0.00364 1.61561 D62 1.64446 0.00000 0.00000 0.00672 0.00676 1.65123 D63 -0.01329 0.00001 0.00000 0.00109 0.00107 -0.01222 D64 3.12891 0.00000 0.00000 0.00042 0.00038 3.12929 D65 -1.51744 0.00002 0.00000 0.00328 0.00333 -1.51412 D66 -1.48495 0.00001 0.00000 0.00641 0.00645 -1.47850 D67 3.14048 0.00002 0.00000 0.00078 0.00076 3.14125 D68 -0.00050 0.00001 0.00000 0.00010 0.00007 -0.00043 D69 0.01686 0.00000 0.00000 0.00095 0.00099 0.01786 D70 -3.11568 0.00001 0.00000 0.00071 0.00076 -3.11492 D71 1.44352 -0.00002 0.00000 -0.00660 -0.00656 1.43696 D72 1.71225 -0.00002 0.00000 -0.00824 -0.00821 1.70404 D73 -0.01611 -0.00001 0.00000 -0.00110 -0.00109 -0.01720 D74 3.12594 -0.00002 0.00000 -0.00160 -0.00160 3.12433 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.035152 0.001800 NO RMS Displacement 0.009984 0.001200 NO Predicted change in Energy=-1.100788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203826 0.092005 0.128924 2 6 0 -0.925425 -0.976435 0.823661 3 6 0 -1.811715 -0.686949 1.789309 4 6 0 -0.560609 1.375836 0.292852 5 1 0 0.623191 -0.205759 -0.510346 6 1 0 -0.707562 -1.997111 0.520252 7 1 0 -2.361765 -1.456320 2.325473 8 1 0 -0.048677 2.190978 -0.212246 9 6 0 -1.722624 1.773700 1.154954 10 1 0 -1.526529 2.747898 1.641746 11 1 0 -2.604732 1.936736 0.489360 12 6 0 -2.079130 0.725027 2.225376 13 1 0 -3.144759 0.840646 2.510948 14 1 0 -1.490673 0.917380 3.148621 15 6 0 -5.481631 1.019177 0.949480 16 6 0 -4.333010 0.221339 -0.865059 17 6 0 -4.863928 -0.840992 -0.234107 18 1 0 -6.482317 1.455510 0.842122 19 1 0 -3.716632 0.389593 -1.721647 20 1 0 -4.868433 -1.900962 -0.366788 21 1 0 -4.922459 1.280714 1.860739 22 8 0 -5.600881 -0.432151 0.889264 23 8 0 -4.680915 1.411914 -0.204607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464558 0.000000 3 C 2.439048 1.342308 0.000000 4 C 1.342531 2.438858 2.838967 0.000000 5 H 1.086870 2.184428 3.383597 2.132593 0.000000 6 H 2.184329 1.086876 2.132179 3.383796 2.458043 7 H 3.446570 2.132793 1.087180 3.923879 4.302992 8 H 2.132171 3.445910 3.923899 1.087039 2.506914 9 C 2.487486 2.882452 2.542663 1.500598 3.492039 10 H 3.330457 3.860213 3.449822 2.152921 4.239916 11 H 3.049147 3.379112 3.033556 2.128770 4.001148 12 C 2.883158 2.488135 1.501779 2.542461 3.956398 13 H 3.857926 3.327787 2.152049 3.447349 4.941724 14 H 3.384641 3.051473 2.127127 3.038194 4.372403 15 C 5.421088 4.975673 4.133336 4.977432 6.395344 16 C 4.249105 3.987239 3.771947 4.111524 4.987200 17 C 4.766427 4.080322 3.665235 4.869350 5.530670 18 H 6.464306 6.065785 5.225114 5.947661 7.421404 19 H 3.981580 4.016897 4.136963 3.871868 4.544861 20 H 5.096686 4.221283 3.932697 5.452511 5.749109 21 H 5.165047 4.706011 3.681511 4.636060 6.211754 22 O 5.475496 4.707487 3.902919 5.387844 6.383513 23 O 4.679501 4.567850 4.075934 4.150384 5.553727 6 7 8 9 10 6 H 0.000000 7 H 2.507522 0.000000 8 H 4.302414 5.009309 0.000000 9 C 3.956288 3.494517 2.201240 0.000000 10 H 4.944043 4.340570 2.435466 1.106563 0.000000 11 H 4.367534 3.865640 2.662763 1.117010 1.774402 12 C 3.492661 2.201857 3.494818 1.540330 2.176694 13 H 4.237412 2.433831 4.338768 2.175265 2.647979 14 H 4.001980 2.659103 3.872574 2.182154 2.371234 15 C 5.663389 4.213669 5.678003 3.839487 4.371561 16 C 4.470401 4.108509 4.760373 3.647518 4.532539 17 C 4.379618 3.631928 5.690339 4.316700 5.247589 18 H 6.735873 5.259091 6.560818 4.780563 5.183580 19 H 4.447131 4.649972 4.356280 3.763861 4.655165 20 H 4.255460 3.705315 6.324389 5.070991 6.067490 21 H 5.505125 3.776835 5.373974 3.313625 3.705797 22 O 5.150713 3.688291 6.238678 4.469591 5.222958 23 O 5.285301 4.472866 4.697300 3.275787 3.891533 11 12 13 14 15 11 H 0.000000 12 C 2.181341 0.000000 13 H 2.362173 1.109272 0.000000 14 H 3.058085 1.111604 1.774407 0.000000 15 C 3.054533 3.645744 2.816208 4.557888 0.000000 16 C 2.786392 3.858039 3.632203 4.967191 2.290945 17 C 3.652826 4.031944 3.649490 5.090538 2.289686 18 H 3.923223 4.672799 3.781842 5.525037 1.096943 19 H 2.918650 4.286364 4.294804 5.380796 3.262900 20 H 4.537097 4.625510 4.332300 5.631201 3.261255 21 H 2.771805 2.919977 1.943360 3.683451 1.100667 22 O 3.840372 3.940429 3.206618 4.880547 1.457464 23 O 2.251125 3.625730 3.171807 4.654713 1.458528 16 17 18 19 20 16 C 0.000000 17 C 1.344813 0.000000 18 H 3.009512 3.008550 0.000000 19 H 1.068631 2.245752 3.918941 0.000000 20 H 2.244797 1.068251 3.915608 2.899815 0.000000 21 H 2.983236 2.982187 1.871174 3.883504 3.884309 22 O 2.261017 1.404355 2.083847 3.323028 2.066773 23 O 1.405241 2.260520 2.083888 2.067943 3.322139 21 22 23 21 H 0.000000 22 O 2.082769 0.000000 23 O 2.083558 2.333124 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.692263 0.416955 -0.841079 2 6 0 -2.034131 1.405139 0.016408 3 6 0 -1.284284 1.014246 1.058867 4 6 0 -2.394578 -0.887663 -0.732702 5 1 0 -3.424021 0.790386 -1.552672 6 1 0 -2.183852 2.452381 -0.232926 7 1 0 -0.784688 1.722114 1.715591 8 1 0 -2.861535 -1.644799 -1.357482 9 6 0 -1.361309 -1.389310 0.232960 10 1 0 -1.643825 -2.388137 0.616379 11 1 0 -0.407567 -1.536457 -0.329565 12 6 0 -1.112902 -0.434402 1.415779 13 1 0 -0.095108 -0.609620 1.820598 14 1 0 -1.817583 -0.670901 2.242312 15 6 0 2.413255 -0.761438 0.549342 16 6 0 1.523781 0.207010 -1.326657 17 6 0 2.000640 1.200753 -0.556200 18 1 0 3.407021 -1.225598 0.532968 19 1 0 1.015248 0.123828 -2.262845 20 1 0 2.051128 2.266635 -0.606264 21 1 0 1.737202 -1.067111 1.362352 22 8 0 2.579300 0.685053 0.614877 23 8 0 1.752990 -1.040111 -0.720971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8611911 0.6880024 0.6584331 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4532759680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006388 0.000309 0.001256 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586186384496E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9984 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 -0.000009910 0.000016202 0.000000815 2 6 0.000007442 0.000005723 -0.000007579 3 6 0.000024421 -0.000096602 -0.000020298 4 6 0.000006455 -0.000023414 -0.000001012 5 1 -0.000000982 0.000000994 0.000001718 6 1 -0.000002832 0.000002716 -0.000002205 7 1 0.000003774 0.000004139 -0.000004757 8 1 0.000000664 -0.000002100 0.000002280 9 6 -0.000009456 0.000005979 -0.000000375 10 1 0.000001091 0.000000192 -0.000004480 11 1 -0.000002198 0.000000689 0.000001745 12 6 0.000008332 0.000061088 0.000038684 13 1 -0.000029502 0.000027932 0.000001645 14 1 0.000005049 -0.000001119 0.000001848 15 6 0.000012280 -0.000049378 0.000023438 16 6 0.000001515 -0.000000474 0.000002741 17 6 -0.000006549 -0.000047856 0.000003938 18 1 0.000002994 -0.000007772 0.000001990 19 1 0.000000548 -0.000002100 -0.000003508 20 1 -0.000015704 0.000036729 0.000020200 21 1 -0.000025759 -0.000022386 -0.000033011 22 8 0.000037911 0.000075533 -0.000028715 23 8 -0.000009586 0.000015284 0.000004898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096602 RMS 0.000023102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074610 RMS 0.000011330 Search for a saddle point. Step number 76 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 40 41 46 47 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00091 0.00003 0.00010 0.00034 0.00085 Eigenvalues --- 0.00564 0.00748 0.00850 0.00896 0.00957 Eigenvalues --- 0.01478 0.01590 0.01702 0.01874 0.02148 Eigenvalues --- 0.02434 0.02523 0.02700 0.03121 0.03328 Eigenvalues --- 0.03394 0.03731 0.03957 0.04738 0.05523 Eigenvalues --- 0.05631 0.05796 0.06323 0.07158 0.07701 Eigenvalues --- 0.08167 0.08710 0.09738 0.10435 0.10703 Eigenvalues --- 0.10978 0.13001 0.14314 0.14955 0.20743 Eigenvalues --- 0.22494 0.23253 0.23569 0.23950 0.24288 Eigenvalues --- 0.24735 0.24974 0.25258 0.25688 0.26464 Eigenvalues --- 0.27303 0.27380 0.28053 0.31459 0.31683 Eigenvalues --- 0.32798 0.34837 0.38368 0.39716 0.41993 Eigenvalues --- 0.64210 0.64974 0.71281 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.88063 0.19018 0.15090 0.14322 -0.13882 A40 D66 D65 R12 A39 1 -0.13607 0.13289 0.12521 0.09785 0.06510 RFO step: Lambda0=9.207323744D-09 Lambda=-3.97269686D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00735508 RMS(Int)= 0.00005369 Iteration 2 RMS(Cart)= 0.00005772 RMS(Int)= 0.00002314 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 -0.00001 -0.00001 2.76760 R2 2.53702 -0.00001 0.00000 -0.00007 -0.00008 2.53694 R3 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.53659 0.00000 0.00000 -0.00002 -0.00002 2.53658 R5 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R6 2.05447 -0.00001 0.00000 -0.00008 -0.00009 2.05438 R7 2.83795 0.00007 0.00000 0.00057 0.00058 2.83853 R8 6.92629 0.00000 0.00000 0.00635 0.00636 6.93265 R9 2.05421 0.00000 0.00000 -0.00002 -0.00002 2.05418 R10 2.83572 0.00001 0.00000 -0.00001 -0.00001 2.83571 R11 6.86335 0.00001 0.00000 0.01542 0.01541 6.87876 R12 7.00203 -0.00001 0.00000 0.02689 0.02688 7.02891 R13 2.09110 0.00000 0.00000 -0.00005 -0.00005 2.09105 R14 2.11084 0.00000 0.00000 0.00005 0.00005 2.11089 R15 2.91080 0.00000 0.00000 0.00002 0.00002 2.91082 R16 2.09622 0.00003 0.00000 0.00005 0.00007 2.09629 R17 2.10063 0.00000 0.00000 -0.00007 -0.00007 2.10056 R18 3.67242 0.00000 0.00000 0.00492 0.00494 3.67736 R19 2.07292 -0.00001 0.00000 0.00002 0.00002 2.07294 R20 2.07996 -0.00004 0.00000 -0.00033 -0.00031 2.07965 R21 2.75421 -0.00006 0.00000 -0.00048 -0.00049 2.75372 R22 2.75622 0.00000 0.00000 0.00002 0.00003 2.75625 R23 2.54133 0.00000 0.00000 0.00004 0.00005 2.54137 R24 2.01942 0.00000 0.00000 -0.00001 -0.00001 2.01941 R25 2.65552 0.00001 0.00000 0.00012 0.00013 2.65565 R26 2.01870 -0.00004 0.00000 -0.00029 -0.00029 2.01842 R27 2.65385 -0.00003 0.00000 -0.00004 -0.00004 2.65380 A1 2.10455 0.00001 0.00000 -0.00001 -0.00001 2.10454 A2 2.04211 0.00000 0.00000 -0.00001 -0.00001 2.04209 A3 2.13651 -0.00001 0.00000 0.00003 0.00003 2.13654 A4 2.10510 -0.00001 0.00000 0.00006 0.00006 2.10517 A5 2.04195 0.00000 0.00000 -0.00002 -0.00003 2.04192 A6 2.13614 0.00000 0.00000 -0.00003 -0.00004 2.13610 A7 2.13675 0.00001 0.00000 0.00022 0.00023 2.13699 A8 2.12849 0.00000 0.00000 -0.00017 -0.00017 2.12832 A9 1.71493 0.00000 0.00000 -0.00977 -0.00975 1.70517 A10 2.01758 -0.00001 0.00000 -0.00005 -0.00006 2.01752 A11 1.62235 -0.00001 0.00000 0.00562 0.00562 1.62797 A12 2.13554 -0.00001 0.00000 0.00003 0.00003 2.13557 A13 2.12879 0.00001 0.00000 -0.00010 -0.00010 2.12869 A14 2.01840 -0.00001 0.00000 0.00007 0.00007 2.01847 A15 1.63971 0.00000 0.00000 -0.00642 -0.00640 1.63331 A16 1.92722 0.00000 0.00000 0.00014 0.00014 1.92736 A17 1.88377 0.00000 0.00000 -0.00005 -0.00005 1.88372 A18 1.98009 -0.00001 0.00000 -0.00012 -0.00011 1.97998 A19 1.84791 0.00000 0.00000 -0.00001 -0.00001 1.84790 A20 1.91206 0.00000 0.00000 0.00016 0.00016 1.91222 A21 1.90782 0.00000 0.00000 -0.00012 -0.00012 1.90770 A22 1.97915 -0.00001 0.00000 -0.00026 -0.00026 1.97889 A23 1.92177 -0.00001 0.00000 0.00026 0.00031 1.92207 A24 1.88556 0.00000 0.00000 -0.00001 -0.00002 1.88554 A25 1.90740 0.00000 0.00000 -0.00049 -0.00054 1.90686 A26 1.91436 0.00000 0.00000 0.00012 0.00013 1.91449 A27 1.85115 0.00001 0.00000 0.00043 0.00045 1.85160 A28 2.52566 -0.00001 0.00000 -0.00361 -0.00378 2.52188 A29 2.03752 0.00000 0.00000 -0.00012 -0.00011 2.03741 A30 1.89380 -0.00001 0.00000 0.00000 -0.00003 1.89377 A31 1.89259 0.00000 0.00000 -0.00011 -0.00009 1.89250 A32 1.88850 0.00001 0.00000 -0.00011 -0.00007 1.88843 A33 1.88832 0.00000 0.00000 0.00040 0.00035 1.88867 A34 1.85497 0.00000 0.00000 -0.00005 -0.00005 1.85492 A35 2.38644 0.00000 0.00000 -0.00006 -0.00005 2.38638 A36 1.92946 0.00000 0.00000 0.00006 0.00006 1.92952 A37 1.96724 0.00000 0.00000 0.00000 0.00000 1.96724 A38 1.46766 0.00001 0.00000 -0.00127 -0.00123 1.46643 A39 1.68482 0.00000 0.00000 0.00397 0.00397 1.68880 A40 1.55395 0.00000 0.00000 -0.00391 -0.00396 1.54999 A41 1.76450 0.00000 0.00000 -0.00204 -0.00203 1.76248 A42 1.41731 0.00000 0.00000 -0.00612 -0.00616 1.41115 A43 2.38505 0.00001 0.00000 0.00064 0.00064 2.38569 A44 1.93104 -0.00001 0.00000 -0.00027 -0.00027 1.93077 A45 1.96710 0.00000 0.00000 -0.00038 -0.00037 1.96672 A46 2.32942 0.00001 0.00000 0.00915 0.00911 2.33853 A47 1.85460 0.00003 0.00000 0.00032 0.00033 1.85493 A48 1.85425 -0.00001 0.00000 -0.00007 -0.00007 1.85417 D1 -0.18228 0.00000 0.00000 -0.00055 -0.00054 -0.18282 D2 2.95971 -0.00001 0.00000 -0.00047 -0.00047 2.95924 D3 2.95444 0.00000 0.00000 -0.00085 -0.00085 2.95360 D4 -0.18675 0.00000 0.00000 -0.00077 -0.00077 -0.18753 D5 -3.13607 0.00000 0.00000 -0.00044 -0.00044 -3.13651 D6 -0.02836 0.00000 0.00000 -0.00044 -0.00044 -0.02881 D7 0.01066 0.00000 0.00000 -0.00012 -0.00012 0.01054 D8 3.11837 0.00000 0.00000 -0.00013 -0.00012 3.11825 D9 -3.13904 0.00000 0.00000 0.00032 0.00032 -3.13872 D10 -0.02777 0.00000 0.00000 0.00060 0.00059 -0.02718 D11 1.69551 -0.00001 0.00000 0.00093 0.00094 1.69645 D12 0.00213 0.00000 0.00000 0.00024 0.00024 0.00237 D13 3.11340 0.00000 0.00000 0.00052 0.00051 3.11391 D14 -1.44650 -0.00001 0.00000 0.00085 0.00086 -1.44564 D15 -1.40517 -0.00001 0.00000 0.00939 0.00936 -1.39581 D16 1.76496 -0.00001 0.00000 0.00913 0.00910 1.77406 D17 0.40382 0.00000 0.00000 0.00024 0.00024 0.40406 D18 2.54702 -0.00001 0.00000 -0.00038 -0.00043 2.54659 D19 -1.72188 0.00000 0.00000 0.00027 0.00026 -1.72162 D20 -2.76616 0.00000 0.00000 0.00051 0.00050 -2.76566 D21 -0.62296 0.00000 0.00000 -0.00012 -0.00016 -0.62312 D22 1.39132 0.00000 0.00000 0.00053 0.00053 1.39185 D23 -1.37006 0.00000 0.00000 0.00828 0.00826 -1.36180 D24 0.77314 0.00000 0.00000 0.00766 0.00759 0.78073 D25 2.78742 0.00000 0.00000 0.00831 0.00828 2.79571 D26 -1.13779 0.00000 0.00000 -0.00768 -0.00769 -1.14548 D27 1.24262 0.00001 0.00000 -0.00723 -0.00723 1.23539 D28 -3.07276 0.00002 0.00000 -0.00794 -0.00796 -3.08072 D29 1.00698 0.00000 0.00000 -0.00821 -0.00824 0.99874 D30 -2.89579 0.00001 0.00000 -0.00776 -0.00778 -2.90357 D31 -0.92799 0.00001 0.00000 -0.00847 -0.00851 -0.93651 D32 2.55877 0.00001 0.00000 0.00153 0.00153 2.56030 D33 -1.71209 0.00001 0.00000 0.00157 0.00156 -1.71053 D34 0.40466 0.00001 0.00000 0.00130 0.00130 0.40596 D35 -0.61457 0.00000 0.00000 0.00152 0.00152 -0.61304 D36 1.39776 0.00000 0.00000 0.00156 0.00156 1.39931 D37 -2.76867 0.00000 0.00000 0.00129 0.00129 -2.76738 D38 2.26568 0.00001 0.00000 -0.00774 -0.00772 2.25796 D39 -0.56300 0.00000 0.00000 -0.00113 -0.00112 -0.56412 D40 -2.71411 0.00001 0.00000 -0.00092 -0.00093 -2.71504 D41 1.54654 0.00000 0.00000 -0.00123 -0.00124 1.54531 D42 -2.72539 0.00000 0.00000 -0.00135 -0.00135 -2.72673 D43 1.40669 0.00001 0.00000 -0.00114 -0.00115 1.40553 D44 -0.61584 0.00000 0.00000 -0.00145 -0.00146 -0.61730 D45 1.54021 0.00000 0.00000 -0.00136 -0.00135 1.53886 D46 -0.61090 0.00001 0.00000 -0.00115 -0.00116 -0.61206 D47 -2.63343 0.00000 0.00000 -0.00146 -0.00147 -2.63490 D48 -1.56713 0.00001 0.00000 0.02675 0.02674 -1.54039 D49 0.61766 0.00000 0.00000 0.02626 0.02624 0.64390 D50 2.68016 0.00001 0.00000 0.02639 0.02636 2.70652 D51 0.73388 -0.00001 0.00000 -0.04164 -0.04163 0.69225 D52 -3.10669 -0.00001 0.00000 0.01412 0.01417 -3.09252 D53 1.03545 0.00000 0.00000 0.01430 0.01434 1.04979 D54 -0.96740 -0.00001 0.00000 0.01421 0.01426 -0.95314 D55 2.05944 0.00000 0.00000 0.00004 0.00006 2.05950 D56 -1.99743 -0.00001 0.00000 -0.00019 -0.00015 -1.99758 D57 0.02723 0.00000 0.00000 0.00019 0.00020 0.02743 D58 -2.06050 0.00000 0.00000 -0.00029 -0.00029 -2.06078 D59 1.99731 0.00001 0.00000 -0.00033 -0.00033 1.99698 D60 -0.02748 0.00000 0.00000 -0.00037 -0.00039 -0.02786 D61 1.61561 0.00000 0.00000 0.00482 0.00484 1.62045 D62 1.65123 0.00000 0.00000 0.00755 0.00757 1.65880 D63 -0.01222 0.00000 0.00000 0.00039 0.00038 -0.01183 D64 3.12929 0.00000 0.00000 0.00016 0.00014 3.12944 D65 -1.51412 -0.00001 0.00000 0.00433 0.00435 -1.50977 D66 -1.47850 0.00000 0.00000 0.00706 0.00708 -1.47142 D67 3.14125 -0.00001 0.00000 -0.00010 -0.00011 3.14114 D68 -0.00043 0.00000 0.00000 -0.00033 -0.00035 -0.00078 D69 0.01786 0.00000 0.00000 0.00043 0.00046 0.01832 D70 -3.11492 0.00000 0.00000 0.00007 0.00009 -3.11482 D71 1.43696 0.00001 0.00000 -0.00275 -0.00273 1.43423 D72 1.70404 0.00001 0.00000 -0.00428 -0.00426 1.69977 D73 -0.01720 0.00000 0.00000 0.00008 0.00008 -0.01712 D74 3.12433 0.00001 0.00000 -0.00009 -0.00010 3.12424 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.028515 0.001800 NO RMS Displacement 0.007356 0.001200 NO Predicted change in Energy=-1.962882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211361 0.088594 0.126665 2 6 0 -0.933221 -0.976542 0.826178 3 6 0 -1.814079 -0.682945 1.795535 4 6 0 -0.563576 1.373715 0.290038 5 1 0 0.612212 -0.212680 -0.515388 6 1 0 -0.720039 -1.998320 0.523173 7 1 0 -2.363999 -1.449641 2.335556 8 1 0 -0.051115 2.186551 -0.218206 9 6 0 -1.721091 1.776266 1.156005 10 1 0 -1.521034 2.751279 1.639477 11 1 0 -2.605663 1.939386 0.493664 12 6 0 -2.075341 0.730879 2.230398 13 1 0 -3.139333 0.850570 2.520505 14 1 0 -1.481719 0.923233 3.150289 15 6 0 -5.480537 1.011351 0.950323 16 6 0 -4.328759 0.225238 -0.867331 17 6 0 -4.859718 -0.841296 -0.243493 18 1 0 -6.481488 1.447430 0.844301 19 1 0 -3.711437 0.399065 -1.722119 20 1 0 -4.863469 -1.900387 -0.381877 21 1 0 -4.923026 1.267775 1.863851 22 8 0 -5.598412 -0.439432 0.881221 23 8 0 -4.678835 1.411684 -0.200484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464553 0.000000 3 C 2.439078 1.342298 0.000000 4 C 1.342491 2.438810 2.839037 0.000000 5 H 1.086863 2.184410 3.383549 2.132567 0.000000 6 H 2.184303 1.086871 2.132145 3.383704 2.458050 7 H 3.446624 2.132879 1.087133 3.923902 4.302998 8 H 2.132144 3.445868 3.923926 1.087028 2.506916 9 C 2.487380 2.882269 2.542708 1.500595 3.491957 10 H 3.330726 3.860522 3.450235 2.152997 4.240193 11 H 3.048410 3.377909 3.032836 2.128748 4.000538 12 C 2.883166 2.488284 1.502086 2.542375 3.956335 13 H 3.857991 3.328064 2.152567 3.447199 4.941785 14 H 3.384188 3.051472 2.127352 3.037591 4.371731 15 C 5.412404 4.964395 4.126493 4.974313 6.384995 16 C 4.237885 3.980192 3.773496 4.103060 4.972809 17 C 4.754886 4.071839 3.668601 4.862897 5.514627 18 H 6.455690 6.054687 5.218051 5.944268 7.411161 19 H 3.970508 4.013054 4.140605 3.861056 4.530384 20 H 5.084956 4.214231 3.939806 5.446127 5.731428 21 H 5.158301 4.693854 3.670902 4.636045 6.204143 22 O 5.465207 4.696332 3.900827 5.383918 6.369756 23 O 4.670752 4.559308 4.071657 4.144564 5.543727 6 7 8 9 10 6 H 0.000000 7 H 2.507666 0.000000 8 H 4.302353 5.009293 0.000000 9 C 3.956018 3.494445 2.201274 0.000000 10 H 4.944332 4.340834 2.435276 1.106535 0.000000 11 H 4.366003 3.864773 2.663375 1.117037 1.774396 12 C 3.492848 2.202055 3.494586 1.540340 2.176801 13 H 4.237746 2.434403 4.338487 2.174898 2.647224 14 H 4.002170 2.659461 3.871609 2.182231 2.371888 15 C 5.648268 4.205730 5.676723 3.841984 4.379492 16 C 4.461006 4.113877 4.750405 3.646849 4.533022 17 C 4.366169 3.640082 5.682532 4.319862 5.253474 18 H 6.720909 5.250769 6.559338 4.781911 5.190225 19 H 4.442663 4.658115 4.342214 3.760553 4.650926 20 H 4.242254 3.719539 6.315742 5.075175 6.074187 21 H 5.489070 3.762376 5.377232 3.318433 3.718155 22 O 5.133893 3.687417 6.235145 4.474197 5.232648 23 O 5.274834 4.469580 4.692178 3.274330 3.892516 11 12 13 14 15 11 H 0.000000 12 C 2.181279 0.000000 13 H 2.361865 1.109308 0.000000 14 H 3.058345 1.111569 1.774709 0.000000 15 C 3.055272 3.648646 2.823573 4.564884 0.000000 16 C 2.785618 3.863870 3.644613 4.973339 2.290946 17 C 3.654635 4.042849 3.669036 5.103156 2.289741 18 H 3.922624 4.674274 3.786278 5.530828 1.096954 19 H 2.916337 4.290607 4.304767 5.383935 3.262906 20 H 4.539617 4.639095 4.354794 5.646704 3.260943 21 H 2.774643 2.920945 1.945974 3.690017 1.100503 22 O 3.842593 3.949928 3.224659 4.894148 1.457203 23 O 2.249078 3.626412 3.176271 4.657018 1.458543 16 17 18 19 20 16 C 0.000000 17 C 1.344837 0.000000 18 H 3.009598 3.008605 0.000000 19 H 1.068628 2.245747 3.919026 0.000000 20 H 2.244964 1.068100 3.915275 2.900156 0.000000 21 H 2.983185 2.982129 1.870979 3.883528 3.883825 22 O 2.260805 1.404331 2.083611 3.322820 2.066386 23 O 1.405309 2.260639 2.083845 2.068002 3.322169 21 22 23 21 H 0.000000 22 O 2.082370 0.000000 23 O 2.083703 2.332882 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.682387 0.431499 -0.842357 2 6 0 -2.024200 1.407776 0.028611 3 6 0 -1.282631 1.002859 1.071627 4 6 0 -2.391748 -0.875562 -0.745383 5 1 0 -3.408509 0.815636 -1.554015 6 1 0 -2.167006 2.458166 -0.211340 7 1 0 -0.783438 1.701471 1.738414 8 1 0 -2.859195 -1.624159 -1.379989 9 6 0 -1.365957 -1.391748 0.220584 10 1 0 -1.654410 -2.393531 0.591590 11 1 0 -0.409604 -1.536510 -0.338170 12 6 0 -1.120440 -0.450459 1.414880 13 1 0 -0.105904 -0.635190 1.823727 14 1 0 -1.831502 -0.691906 2.234441 15 6 0 2.410031 -0.763068 0.548471 16 6 0 1.522101 0.210948 -1.325377 17 6 0 2.000671 1.202261 -0.552812 18 1 0 3.403071 -1.228771 0.531189 19 1 0 1.013511 0.130666 -2.261783 20 1 0 2.053133 2.268031 -0.599928 21 1 0 1.733694 -1.069258 1.360827 22 8 0 2.578369 0.682755 0.617027 23 8 0 1.749571 -1.037966 -0.722580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8577441 0.6890409 0.6598614 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4937416724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003867 0.000476 0.000730 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586186123451E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9984 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 0.000011840 -0.000023289 0.000000573 2 6 -0.000005217 -0.000010338 0.000007908 3 6 -0.000033999 0.000099315 0.000022894 4 6 -0.000007243 0.000028661 0.000001135 5 1 0.000001008 -0.000001574 -0.000002698 6 1 0.000003979 -0.000003822 0.000003883 7 1 0.000003026 -0.000005053 -0.000007748 8 1 -0.000001875 0.000002504 -0.000003897 9 6 0.000007360 -0.000003529 -0.000000114 10 1 0.000003823 -0.000001143 0.000006389 11 1 0.000001638 0.000006641 0.000001546 12 6 0.000005250 -0.000056687 -0.000049276 13 1 0.000022882 -0.000028326 0.000024944 14 1 -0.000012311 -0.000000147 0.000002472 15 6 -0.000014452 0.000024459 -0.000019767 16 6 -0.000017875 -0.000010485 -0.000025099 17 6 0.000013122 0.000089827 0.000025509 18 1 -0.000002759 0.000006202 -0.000001585 19 1 0.000004600 0.000001575 0.000004261 20 1 0.000008324 -0.000030460 -0.000022289 21 1 0.000029039 0.000025093 0.000011476 22 8 -0.000039034 -0.000086902 0.000031535 23 8 0.000018875 -0.000022523 -0.000012051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099315 RMS 0.000026054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069056 RMS 0.000011859 Search for a saddle point. Step number 77 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00084 0.00002 0.00012 0.00035 0.00112 Eigenvalues --- 0.00540 0.00747 0.00817 0.00880 0.00947 Eigenvalues --- 0.01477 0.01587 0.01674 0.01865 0.02148 Eigenvalues --- 0.02433 0.02520 0.02705 0.03087 0.03327 Eigenvalues --- 0.03390 0.03716 0.03957 0.04738 0.05520 Eigenvalues --- 0.05642 0.05796 0.06320 0.07154 0.07701 Eigenvalues --- 0.08166 0.08710 0.09730 0.10435 0.10703 Eigenvalues --- 0.10978 0.12984 0.14314 0.14955 0.20742 Eigenvalues --- 0.22499 0.23247 0.23568 0.23946 0.24281 Eigenvalues --- 0.24735 0.24970 0.25256 0.25685 0.26465 Eigenvalues --- 0.27300 0.27380 0.28053 0.31452 0.31678 Eigenvalues --- 0.32809 0.34842 0.38366 0.39713 0.41993 Eigenvalues --- 0.64203 0.64969 0.71278 Eigenvectors required to have negative eigenvalues: R18 A46 D62 A42 A40 1 -0.82900 0.21100 0.17702 -0.17491 -0.16641 D61 D66 D65 R12 D53 1 0.16114 0.15907 0.14319 0.12248 -0.09162 RFO step: Lambda0=8.261769027D-09 Lambda=-3.60156932D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306172 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76760 0.00000 0.00000 0.00002 0.00002 2.76762 R2 2.53694 0.00002 0.00000 0.00008 0.00008 2.53702 R3 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53658 0.00000 0.00000 0.00002 0.00002 2.53659 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05438 0.00000 0.00000 0.00002 0.00002 2.05441 R7 2.83853 -0.00007 0.00000 -0.00045 -0.00045 2.83808 R8 6.93265 0.00001 0.00000 -0.01391 -0.01391 6.91874 R9 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83571 0.00000 0.00000 0.00004 0.00004 2.83576 R11 6.87876 -0.00001 0.00000 -0.01221 -0.01221 6.86655 R12 7.02891 0.00000 0.00000 -0.01692 -0.01692 7.01199 R13 2.09105 0.00000 0.00000 0.00003 0.00003 2.09108 R14 2.11089 0.00000 0.00000 -0.00004 -0.00004 2.11086 R15 2.91082 0.00000 0.00000 -0.00002 -0.00002 2.91080 R16 2.09629 -0.00002 0.00000 -0.00014 -0.00014 2.09615 R17 2.10056 0.00000 0.00000 0.00007 0.00007 2.10063 R18 3.67736 0.00000 0.00000 0.00369 0.00369 3.68105 R19 2.07294 0.00001 0.00000 0.00000 0.00000 2.07294 R20 2.07965 0.00003 0.00000 0.00013 0.00013 2.07978 R21 2.75372 0.00005 0.00000 0.00037 0.00037 2.75409 R22 2.75625 0.00001 0.00000 0.00001 0.00001 2.75626 R23 2.54137 -0.00002 0.00000 -0.00004 -0.00004 2.54133 R24 2.01941 0.00000 0.00000 -0.00002 -0.00002 2.01940 R25 2.65565 -0.00003 0.00000 -0.00007 -0.00007 2.65557 R26 2.01842 0.00003 0.00000 0.00023 0.00023 2.01864 R27 2.65380 0.00002 0.00000 -0.00003 -0.00003 2.65377 A1 2.10454 -0.00001 0.00000 -0.00002 -0.00002 2.10452 A2 2.04209 0.00000 0.00000 0.00002 0.00002 2.04212 A3 2.13654 0.00001 0.00000 0.00000 0.00000 2.13654 A4 2.10517 0.00000 0.00000 -0.00010 -0.00010 2.10507 A5 2.04192 0.00000 0.00000 0.00006 0.00006 2.04198 A6 2.13610 0.00000 0.00000 0.00004 0.00004 2.13614 A7 2.13699 -0.00002 0.00000 -0.00030 -0.00030 2.13669 A8 2.12832 0.00000 0.00000 0.00010 0.00010 2.12842 A9 1.70517 0.00000 0.00000 -0.00263 -0.00263 1.70254 A10 2.01752 0.00001 0.00000 0.00019 0.00019 2.01771 A11 1.62797 0.00001 0.00000 0.00242 0.00242 1.63038 A12 2.13557 0.00001 0.00000 0.00001 0.00001 2.13557 A13 2.12869 -0.00001 0.00000 0.00002 0.00002 2.12871 A14 2.01847 0.00000 0.00000 -0.00002 -0.00002 2.01845 A15 1.63331 0.00001 0.00000 -0.00119 -0.00120 1.63212 A16 1.92736 0.00000 0.00000 -0.00004 -0.00004 1.92732 A17 1.88372 0.00000 0.00000 -0.00001 -0.00001 1.88371 A18 1.97998 0.00000 0.00000 -0.00005 -0.00005 1.97992 A19 1.84790 0.00000 0.00000 0.00008 0.00008 1.84798 A20 1.91222 0.00000 0.00000 -0.00010 -0.00010 1.91212 A21 1.90770 0.00000 0.00000 0.00014 0.00014 1.90784 A22 1.97889 0.00001 0.00000 0.00004 0.00004 1.97893 A23 1.92207 0.00000 0.00000 -0.00007 -0.00006 1.92201 A24 1.88554 0.00000 0.00000 0.00000 0.00000 1.88555 A25 1.90686 0.00000 0.00000 0.00053 0.00053 1.90739 A26 1.91449 0.00000 0.00000 -0.00009 -0.00009 1.91440 A27 1.85160 -0.00001 0.00000 -0.00047 -0.00047 1.85113 A28 2.52188 -0.00001 0.00000 -0.00444 -0.00444 2.51745 A29 2.03741 0.00000 0.00000 0.00001 0.00001 2.03742 A30 1.89377 0.00000 0.00000 -0.00007 -0.00007 1.89370 A31 1.89250 0.00000 0.00000 0.00004 0.00004 1.89254 A32 1.88843 -0.00001 0.00000 0.00019 0.00019 1.88862 A33 1.88867 0.00000 0.00000 -0.00024 -0.00024 1.88843 A34 1.85492 0.00001 0.00000 0.00007 0.00008 1.85499 A35 2.38638 0.00000 0.00000 0.00006 0.00006 2.38644 A36 1.92952 0.00000 0.00000 -0.00009 -0.00009 1.92943 A37 1.96724 0.00000 0.00000 0.00002 0.00002 1.96726 A38 1.46643 0.00000 0.00000 0.00385 0.00385 1.47028 A39 1.68880 0.00000 0.00000 -0.00282 -0.00282 1.68598 A40 1.54999 0.00000 0.00000 -0.00115 -0.00115 1.54884 A41 1.76248 0.00000 0.00000 0.00436 0.00436 1.76683 A42 1.41115 0.00000 0.00000 -0.00184 -0.00185 1.40930 A43 2.38569 -0.00002 0.00000 -0.00062 -0.00062 2.38507 A44 1.93077 0.00003 0.00000 0.00029 0.00029 1.93106 A45 1.96672 -0.00001 0.00000 0.00033 0.00033 1.96705 A46 2.33853 0.00001 0.00000 0.00052 0.00051 2.33904 A47 1.85493 -0.00004 0.00000 -0.00030 -0.00030 1.85463 A48 1.85417 0.00001 0.00000 0.00004 0.00004 1.85421 D1 -0.18282 0.00001 0.00000 0.00013 0.00013 -0.18269 D2 2.95924 0.00001 0.00000 0.00007 0.00007 2.95931 D3 2.95360 0.00000 0.00000 0.00034 0.00034 2.95394 D4 -0.18753 0.00000 0.00000 0.00028 0.00028 -0.18725 D5 -3.13651 -0.00001 0.00000 0.00035 0.00035 -3.13616 D6 -0.02881 0.00000 0.00000 0.00035 0.00035 -0.02845 D7 0.01054 0.00000 0.00000 0.00013 0.00013 0.01067 D8 3.11825 0.00000 0.00000 0.00013 0.00013 3.11838 D9 -3.13872 0.00000 0.00000 -0.00040 -0.00041 -3.13913 D10 -0.02718 0.00000 0.00000 -0.00059 -0.00059 -0.02777 D11 1.69645 0.00001 0.00000 0.00062 0.00062 1.69708 D12 0.00237 0.00000 0.00000 -0.00034 -0.00034 0.00204 D13 3.11391 -0.00001 0.00000 -0.00052 -0.00052 3.11339 D14 -1.44564 0.00001 0.00000 0.00069 0.00069 -1.44495 D15 -1.39581 0.00001 0.00000 0.00375 0.00375 -1.39206 D16 1.77406 0.00001 0.00000 0.00392 0.00393 1.77798 D17 0.40406 0.00000 0.00000 0.00056 0.00056 0.40461 D18 2.54659 0.00001 0.00000 0.00123 0.00123 2.54782 D19 -1.72162 0.00000 0.00000 0.00064 0.00064 -1.72098 D20 -2.76566 -0.00001 0.00000 0.00038 0.00038 -2.76528 D21 -0.62312 0.00000 0.00000 0.00105 0.00105 -0.62207 D22 1.39185 -0.00001 0.00000 0.00046 0.00046 1.39231 D23 -1.36180 -0.00001 0.00000 0.00211 0.00211 -1.35969 D24 0.78073 0.00000 0.00000 0.00278 0.00278 0.78352 D25 2.79571 -0.00001 0.00000 0.00219 0.00219 2.79790 D26 -1.14548 0.00001 0.00000 -0.00155 -0.00155 -1.14703 D27 1.23539 -0.00001 0.00000 -0.00186 -0.00186 1.23353 D28 -3.08072 -0.00002 0.00000 -0.00175 -0.00174 -3.08247 D29 0.99874 0.00002 0.00000 -0.00138 -0.00138 0.99736 D30 -2.90357 -0.00001 0.00000 -0.00169 -0.00169 -2.90527 D31 -0.93651 -0.00002 0.00000 -0.00157 -0.00157 -0.93808 D32 2.56030 -0.00001 0.00000 -0.00059 -0.00059 2.55971 D33 -1.71053 -0.00001 0.00000 -0.00052 -0.00052 -1.71105 D34 0.40596 -0.00001 0.00000 -0.00039 -0.00039 0.40557 D35 -0.61304 0.00000 0.00000 -0.00059 -0.00059 -0.61363 D36 1.39931 -0.00001 0.00000 -0.00052 -0.00052 1.39879 D37 -2.76738 0.00000 0.00000 -0.00039 -0.00039 -2.76777 D38 2.25796 0.00000 0.00000 -0.00254 -0.00254 2.25542 D39 -0.56412 0.00000 0.00000 -0.00006 -0.00006 -0.56418 D40 -2.71504 -0.00001 0.00000 -0.00040 -0.00040 -2.71544 D41 1.54531 0.00000 0.00000 -0.00009 -0.00009 1.54521 D42 -2.72673 0.00000 0.00000 0.00011 0.00011 -2.72662 D43 1.40553 -0.00001 0.00000 -0.00023 -0.00023 1.40530 D44 -0.61730 0.00000 0.00000 0.00008 0.00008 -0.61723 D45 1.53886 0.00000 0.00000 -0.00001 -0.00001 1.53885 D46 -0.61206 0.00000 0.00000 -0.00035 -0.00035 -0.61242 D47 -2.63490 0.00000 0.00000 -0.00004 -0.00004 -2.63494 D48 -1.54039 -0.00001 0.00000 0.00244 0.00244 -1.53795 D49 0.64390 0.00001 0.00000 0.00281 0.00281 0.64671 D50 2.70652 0.00000 0.00000 0.00273 0.00272 2.70924 D51 0.69225 0.00002 0.00000 0.00260 0.00260 0.69485 D52 -3.09252 0.00000 0.00000 -0.00692 -0.00691 -3.09944 D53 1.04979 0.00000 0.00000 -0.00698 -0.00698 1.04281 D54 -0.95314 0.00000 0.00000 -0.00705 -0.00705 -0.96019 D55 2.05950 0.00000 0.00000 -0.00038 -0.00037 2.05912 D56 -1.99758 0.00000 0.00000 -0.00028 -0.00028 -1.99786 D57 0.02743 0.00000 0.00000 -0.00043 -0.00043 0.02701 D58 -2.06078 0.00000 0.00000 0.00064 0.00064 -2.06015 D59 1.99698 0.00000 0.00000 0.00076 0.00076 1.99775 D60 -0.02786 0.00000 0.00000 0.00062 0.00062 -0.02724 D61 1.62045 0.00000 0.00000 -0.00037 -0.00037 1.62008 D62 1.65880 0.00000 0.00000 0.00021 0.00021 1.65901 D63 -0.01183 0.00000 0.00000 -0.00035 -0.00035 -0.01218 D64 3.12944 0.00000 0.00000 -0.00017 -0.00017 3.12926 D65 -1.50977 0.00001 0.00000 0.00015 0.00015 -1.50961 D66 -1.47142 0.00000 0.00000 0.00073 0.00074 -1.47068 D67 3.14114 0.00001 0.00000 0.00017 0.00018 3.14131 D68 -0.00078 0.00001 0.00000 0.00035 0.00035 -0.00043 D69 0.01832 -0.00001 0.00000 -0.00061 -0.00061 0.01771 D70 -3.11482 0.00000 0.00000 -0.00022 -0.00022 -3.11504 D71 1.43423 -0.00001 0.00000 0.00372 0.00372 1.43795 D72 1.69977 -0.00001 0.00000 0.00405 0.00405 1.70383 D73 -0.01712 0.00000 0.00000 0.00006 0.00006 -0.01705 D74 3.12424 0.00000 0.00000 0.00019 0.00019 3.12443 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.018311 0.001800 NO RMS Displacement 0.003062 0.001200 NO Predicted change in Energy=-1.757306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215044 0.087485 0.125391 2 6 0 -0.937287 -0.976947 0.825599 3 6 0 -1.816708 -0.682363 1.795974 4 6 0 -0.565594 1.373017 0.289449 5 1 0 0.607269 -0.214622 -0.517890 6 1 0 -0.725658 -1.998939 0.522235 7 1 0 -2.367040 -1.448661 2.336164 8 1 0 -0.053032 2.185344 -0.219510 9 6 0 -1.721319 1.776786 1.157276 10 1 0 -1.519116 2.751257 1.640983 11 1 0 -2.606580 1.941484 0.496278 12 6 0 -2.075340 0.731412 2.231739 13 1 0 -3.138504 0.852188 2.524138 14 1 0 -1.479969 0.922621 3.150785 15 6 0 -5.479516 1.010666 0.949464 16 6 0 -4.326787 0.226358 -0.868375 17 6 0 -4.853641 -0.841153 -0.242778 18 1 0 -6.481995 1.443234 0.843505 19 1 0 -3.710762 0.401248 -1.723869 20 1 0 -4.853779 -1.900453 -0.380536 21 1 0 -4.922198 1.270286 1.862288 22 8 0 -5.592653 -0.440779 0.882239 23 8 0 -4.679786 1.412305 -0.202265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464562 0.000000 3 C 2.439025 1.342307 0.000000 4 C 1.342533 2.438841 2.838925 0.000000 5 H 1.086865 2.184435 3.383550 2.132604 0.000000 6 H 2.184348 1.086869 2.132176 3.383770 2.458117 7 H 3.446498 2.132724 1.087144 3.923789 4.302905 8 H 2.132186 3.445903 3.923834 1.087030 2.506963 9 C 2.487447 2.882319 2.542529 1.500618 3.492021 10 H 3.330662 3.860425 3.449976 2.152996 4.240128 11 H 3.048658 3.378200 3.032768 2.128746 4.000769 12 C 2.883063 2.488150 1.501847 2.542338 3.956240 13 H 3.858157 3.328081 2.152258 3.447457 4.941945 14 H 3.383859 3.051123 2.127176 3.037463 4.371391 15 C 5.407959 4.959616 4.122995 4.971272 6.379922 16 C 4.232410 3.975701 3.771609 4.099020 4.966106 17 C 4.744945 4.061736 3.661242 4.855220 5.503613 18 H 6.452009 6.049908 5.214429 5.942703 7.406723 19 H 3.967147 4.011405 4.141371 3.858740 4.525381 20 H 5.072053 4.200778 3.929980 5.436269 5.716987 21 H 5.154913 4.690874 3.668965 4.632966 6.200419 22 O 5.456241 4.686482 3.892434 5.377043 6.360074 23 O 4.668665 4.557557 4.071586 4.143659 5.540709 6 7 8 9 10 6 H 0.000000 7 H 2.507445 0.000000 8 H 4.302422 5.009201 0.000000 9 C 3.956099 3.494316 2.201281 0.000000 10 H 4.944243 4.340687 2.435383 1.106550 0.000000 11 H 4.366404 3.864666 2.663161 1.117018 1.774446 12 C 3.492688 2.201979 3.494606 1.540328 2.176730 13 H 4.237731 2.434008 4.338783 2.175226 2.647422 14 H 4.001721 2.659601 3.871628 2.182184 2.371697 15 C 5.642643 4.202230 5.673896 3.841115 4.380939 16 C 4.455769 4.112830 4.745907 3.646307 4.533764 17 C 4.354992 3.633620 5.675039 4.315692 5.251002 18 H 6.714700 5.246327 6.558376 4.782650 5.193945 19 H 4.440352 4.659574 4.338788 3.761780 4.652750 20 H 4.226829 3.710586 6.306095 5.069444 6.070002 21 H 5.485848 3.761126 5.374010 3.316506 3.717959 22 O 5.122999 3.678900 6.228786 4.469952 5.230535 23 O 5.272250 4.469625 4.690921 3.276237 3.896177 11 12 13 14 15 11 H 0.000000 12 C 2.181356 0.000000 13 H 2.362567 1.109234 0.000000 14 H 3.058388 1.111608 1.774368 0.000000 15 C 3.053778 3.648373 2.825783 4.566173 0.000000 16 C 2.786225 3.864557 3.648674 4.974213 2.290952 17 C 3.652199 4.039202 3.669458 5.099885 2.289628 18 H 3.922711 4.674665 3.788508 5.533068 1.096954 19 H 2.919007 4.293070 4.310034 5.386141 3.262911 20 H 4.536429 4.633618 4.353887 5.641149 3.261144 21 H 2.771024 2.920869 1.947926 3.691887 1.100570 22 O 3.839372 3.945463 3.223421 4.890739 1.457399 23 O 2.250817 3.629205 3.181596 4.660640 1.458547 16 17 18 19 20 16 C 0.000000 17 C 1.344814 0.000000 18 H 3.009359 3.008318 0.000000 19 H 1.068618 2.245744 3.918786 0.000000 20 H 2.244778 1.068219 3.915304 2.899803 0.000000 21 H 2.983424 2.982311 1.871041 3.883726 3.884395 22 O 2.261004 1.404316 2.083731 3.323000 2.066684 23 O 1.405269 2.260518 2.083878 2.067976 3.322111 21 22 23 21 H 0.000000 22 O 2.082727 0.000000 23 O 2.083581 2.333109 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.678147 0.432292 -0.843731 2 6 0 -2.020032 1.407815 0.028154 3 6 0 -1.280325 1.001907 1.072118 4 6 0 -2.389177 -0.875146 -0.746291 5 1 0 -3.402658 0.817277 -1.556575 6 1 0 -2.161264 2.458384 -0.211938 7 1 0 -0.781016 1.700105 1.739270 8 1 0 -2.856365 -1.623187 -1.381748 9 6 0 -1.365679 -1.392580 0.221472 10 1 0 -1.656299 -2.393797 0.592358 11 1 0 -0.408681 -1.538942 -0.335720 12 6 0 -1.120835 -0.451332 1.415924 13 1 0 -0.107551 -0.637226 1.827137 14 1 0 -1.833714 -0.691598 2.234304 15 6 0 2.409226 -0.762174 0.548358 16 6 0 1.520802 0.210105 -1.326166 17 6 0 1.994791 1.202419 -0.552103 18 1 0 3.403921 -1.224361 0.531901 19 1 0 1.013844 0.128767 -2.263354 20 1 0 2.043523 2.268497 -0.598968 21 1 0 1.732860 -1.071593 1.359556 22 8 0 2.572505 0.684358 0.618351 23 8 0 1.751203 -1.038377 -0.723680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8560841 0.6903382 0.6611663 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5643594328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000116 -0.000091 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187191658E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9984 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 -0.000005307 0.000015533 0.000000005 2 6 0.000011503 0.000012046 -0.000009187 3 6 0.000014389 -0.000064956 -0.000012342 4 6 0.000003056 -0.000017155 0.000000451 5 1 -0.000000980 0.000001143 0.000000696 6 1 -0.000001899 0.000002273 -0.000001459 7 1 -0.000009312 -0.000001522 0.000007825 8 1 -0.000000080 -0.000001292 0.000000973 9 6 -0.000002755 0.000002750 -0.000000355 10 1 0.000000711 -0.000000259 -0.000002664 11 1 -0.000001807 0.000000494 0.000000096 12 6 0.000001203 0.000039826 0.000020278 13 1 -0.000012901 0.000009320 -0.000003723 14 1 0.000003684 0.000001220 0.000000339 15 6 0.000007565 -0.000020694 0.000013819 16 6 -0.000001540 0.000006163 0.000008323 17 6 0.000004885 -0.000045745 -0.000012233 18 1 0.000002070 -0.000001768 0.000000016 19 1 0.000001143 -0.000001419 -0.000000396 20 1 -0.000010387 0.000020393 0.000016279 21 1 -0.000010839 -0.000012303 -0.000016634 22 8 0.000017066 0.000047233 -0.000014945 23 8 -0.000009468 0.000008720 0.000004838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064956 RMS 0.000014901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044260 RMS 0.000006690 Search for a saddle point. Step number 78 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00079 0.00004 0.00005 0.00034 0.00115 Eigenvalues --- 0.00540 0.00745 0.00789 0.00879 0.00943 Eigenvalues --- 0.01476 0.01583 0.01674 0.01863 0.02148 Eigenvalues --- 0.02433 0.02525 0.02710 0.03067 0.03326 Eigenvalues --- 0.03385 0.03709 0.03958 0.04739 0.05521 Eigenvalues --- 0.05653 0.05796 0.06321 0.07155 0.07701 Eigenvalues --- 0.08167 0.08711 0.09730 0.10435 0.10703 Eigenvalues --- 0.10978 0.12988 0.14314 0.14954 0.20738 Eigenvalues --- 0.22502 0.23251 0.23572 0.23950 0.24287 Eigenvalues --- 0.24735 0.24972 0.25256 0.25687 0.26465 Eigenvalues --- 0.27301 0.27380 0.28053 0.31458 0.31678 Eigenvalues --- 0.32817 0.34843 0.38364 0.39714 0.41993 Eigenvalues --- 0.64204 0.64970 0.71277 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.83761 0.21266 0.16872 0.15859 -0.15825 A40 D66 D65 R12 R8 1 -0.15413 0.14927 0.13915 0.11030 0.07257 RFO step: Lambda0=6.476864102D-10 Lambda=-1.19848380D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331903 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76762 0.00000 0.00000 -0.00001 -0.00001 2.76761 R2 2.53702 -0.00001 0.00000 -0.00004 -0.00004 2.53698 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53659 0.00001 0.00000 0.00000 0.00000 2.53660 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05441 0.00001 0.00000 0.00002 0.00002 2.05442 R7 2.83808 0.00004 0.00000 0.00022 0.00022 2.83830 R8 6.91874 0.00000 0.00000 -0.00423 -0.00423 6.91452 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83576 0.00000 0.00000 -0.00001 -0.00001 2.83574 R11 6.86655 0.00000 0.00000 -0.00968 -0.00969 6.85686 R12 7.01199 0.00000 0.00000 -0.01335 -0.01335 6.99864 R13 2.09108 0.00000 0.00000 -0.00001 -0.00001 2.09107 R14 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 R15 2.91080 0.00000 0.00000 0.00001 0.00001 2.91080 R16 2.09615 0.00001 0.00000 0.00009 0.00009 2.09624 R17 2.10063 0.00000 0.00000 -0.00003 -0.00003 2.10060 R18 3.68105 0.00000 0.00000 -0.00597 -0.00597 3.67508 R19 2.07294 0.00000 0.00000 -0.00001 -0.00001 2.07293 R20 2.07978 -0.00002 0.00000 -0.00003 -0.00003 2.07975 R21 2.75409 -0.00003 0.00000 -0.00015 -0.00015 2.75393 R22 2.75626 -0.00001 0.00000 -0.00002 -0.00002 2.75624 R23 2.54133 0.00000 0.00000 0.00002 0.00002 2.54135 R24 2.01940 0.00000 0.00000 0.00002 0.00002 2.01941 R25 2.65557 0.00001 0.00000 -0.00002 -0.00002 2.65556 R26 2.01864 -0.00002 0.00000 -0.00015 -0.00015 2.01849 R27 2.65377 -0.00001 0.00000 0.00010 0.00009 2.65387 A1 2.10452 0.00001 0.00000 0.00001 0.00001 2.10454 A2 2.04212 0.00000 0.00000 -0.00001 -0.00001 2.04211 A3 2.13654 0.00000 0.00000 -0.00001 -0.00001 2.13653 A4 2.10507 0.00000 0.00000 0.00007 0.00007 2.10513 A5 2.04198 0.00000 0.00000 -0.00004 -0.00004 2.04193 A6 2.13614 0.00000 0.00000 -0.00002 -0.00002 2.13612 A7 2.13669 0.00001 0.00000 0.00025 0.00025 2.13694 A8 2.12842 -0.00001 0.00000 -0.00012 -0.00012 2.12830 A9 1.70254 0.00000 0.00000 0.00420 0.00420 1.70674 A10 2.01771 -0.00001 0.00000 -0.00013 -0.00013 2.01758 A11 1.63038 0.00000 0.00000 -0.00180 -0.00180 1.62858 A12 2.13557 0.00000 0.00000 0.00000 0.00000 2.13557 A13 2.12871 0.00001 0.00000 0.00000 0.00000 2.12871 A14 2.01845 0.00000 0.00000 0.00000 0.00000 2.01845 A15 1.63212 0.00000 0.00000 0.00366 0.00367 1.63578 A16 1.92732 0.00000 0.00000 -0.00003 -0.00003 1.92729 A17 1.88371 0.00000 0.00000 0.00001 0.00001 1.88372 A18 1.97992 0.00000 0.00000 0.00000 0.00000 1.97992 A19 1.84798 0.00000 0.00000 0.00000 0.00000 1.84798 A20 1.91212 0.00000 0.00000 0.00003 0.00003 1.91215 A21 1.90784 0.00000 0.00000 -0.00002 -0.00002 1.90782 A22 1.97893 0.00000 0.00000 0.00000 0.00000 1.97893 A23 1.92201 0.00000 0.00000 -0.00004 -0.00003 1.92199 A24 1.88555 0.00000 0.00000 0.00000 0.00000 1.88555 A25 1.90739 0.00000 0.00000 -0.00014 -0.00015 1.90724 A26 1.91440 0.00000 0.00000 0.00003 0.00004 1.91444 A27 1.85113 0.00000 0.00000 0.00014 0.00014 1.85128 A28 2.51745 0.00000 0.00000 0.00233 0.00231 2.51975 A29 2.03742 0.00000 0.00000 0.00003 0.00003 2.03744 A30 1.89370 0.00000 0.00000 0.00010 0.00010 1.89380 A31 1.89254 0.00000 0.00000 -0.00003 -0.00003 1.89251 A32 1.88862 0.00000 0.00000 -0.00012 -0.00012 1.88850 A33 1.88843 0.00000 0.00000 0.00006 0.00005 1.88848 A34 1.85499 0.00000 0.00000 -0.00004 -0.00004 1.85496 A35 2.38644 0.00000 0.00000 -0.00006 -0.00006 2.38638 A36 1.92943 0.00000 0.00000 0.00009 0.00009 1.92951 A37 1.96726 0.00000 0.00000 -0.00003 -0.00002 1.96724 A38 1.47028 0.00000 0.00000 -0.00024 -0.00024 1.47004 A39 1.68598 0.00000 0.00000 -0.00086 -0.00086 1.68512 A40 1.54884 0.00000 0.00000 0.00160 0.00159 1.55043 A41 1.76683 0.00000 0.00000 0.00020 0.00020 1.76704 A42 1.40930 0.00000 0.00000 0.00258 0.00258 1.41188 A43 2.38507 0.00001 0.00000 0.00043 0.00043 2.38550 A44 1.93106 -0.00002 0.00000 -0.00018 -0.00018 1.93088 A45 1.96705 0.00000 0.00000 -0.00025 -0.00025 1.96680 A46 2.33904 0.00000 0.00000 -0.00313 -0.00313 2.33591 A47 1.85463 0.00002 0.00000 0.00013 0.00013 1.85476 A48 1.85421 0.00000 0.00000 -0.00001 -0.00001 1.85420 D1 -0.18269 0.00000 0.00000 -0.00005 -0.00005 -0.18274 D2 2.95931 0.00000 0.00000 -0.00011 -0.00011 2.95920 D3 2.95394 0.00000 0.00000 -0.00003 -0.00003 2.95391 D4 -0.18725 0.00000 0.00000 -0.00010 -0.00010 -0.18735 D5 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13616 D6 -0.02845 0.00000 0.00000 -0.00001 -0.00001 -0.02846 D7 0.01067 0.00000 0.00000 -0.00002 -0.00002 0.01065 D8 3.11838 0.00000 0.00000 -0.00002 -0.00002 3.11836 D9 -3.13913 0.00000 0.00000 -0.00006 -0.00006 -3.13919 D10 -0.02777 0.00000 0.00000 0.00005 0.00005 -0.02772 D11 1.69708 -0.00001 0.00000 0.00059 0.00059 1.69767 D12 0.00204 0.00000 0.00000 0.00001 0.00001 0.00204 D13 3.11339 0.00000 0.00000 0.00012 0.00012 3.11351 D14 -1.44495 0.00000 0.00000 0.00066 0.00066 -1.44428 D15 -1.39206 0.00000 0.00000 -0.00358 -0.00358 -1.39564 D16 1.77798 -0.00001 0.00000 -0.00368 -0.00369 1.77430 D17 0.40461 0.00000 0.00000 0.00000 0.00000 0.40461 D18 2.54782 0.00000 0.00000 -0.00020 -0.00021 2.54761 D19 -1.72098 0.00000 0.00000 -0.00005 -0.00005 -1.72103 D20 -2.76528 0.00000 0.00000 0.00011 0.00011 -2.76517 D21 -0.62207 0.00000 0.00000 -0.00009 -0.00010 -0.62217 D22 1.39231 0.00000 0.00000 0.00006 0.00006 1.39237 D23 -1.35969 0.00000 0.00000 -0.00382 -0.00382 -1.36351 D24 0.78352 0.00000 0.00000 -0.00402 -0.00403 0.77949 D25 2.79790 0.00000 0.00000 -0.00387 -0.00387 2.79403 D26 -1.14703 0.00000 0.00000 0.00369 0.00369 -1.14334 D27 1.23353 0.00001 0.00000 0.00413 0.00413 1.23766 D28 -3.08247 0.00002 0.00000 0.00405 0.00404 -3.07842 D29 0.99736 -0.00001 0.00000 0.00388 0.00387 1.00123 D30 -2.90527 0.00001 0.00000 0.00432 0.00431 -2.90096 D31 -0.93808 0.00001 0.00000 0.00423 0.00423 -0.93385 D32 2.55971 0.00000 0.00000 0.00008 0.00008 2.55979 D33 -1.71105 0.00000 0.00000 0.00008 0.00007 -1.71098 D34 0.40557 0.00000 0.00000 0.00006 0.00006 0.40563 D35 -0.61363 0.00000 0.00000 0.00007 0.00007 -0.61356 D36 1.39879 0.00000 0.00000 0.00007 0.00007 1.39886 D37 -2.76777 0.00000 0.00000 0.00005 0.00005 -2.76772 D38 2.25542 0.00000 0.00000 0.00418 0.00418 2.25961 D39 -0.56418 0.00000 0.00000 -0.00006 -0.00006 -0.56424 D40 -2.71544 0.00001 0.00000 0.00008 0.00008 -2.71536 D41 1.54521 0.00000 0.00000 -0.00003 -0.00003 1.54519 D42 -2.72662 0.00000 0.00000 -0.00005 -0.00005 -2.72667 D43 1.40530 0.00001 0.00000 0.00009 0.00009 1.40539 D44 -0.61723 0.00000 0.00000 -0.00002 -0.00002 -0.61724 D45 1.53885 0.00000 0.00000 -0.00006 -0.00006 1.53879 D46 -0.61242 0.00000 0.00000 0.00008 0.00008 -0.61233 D47 -2.63494 0.00000 0.00000 -0.00003 -0.00003 -2.63497 D48 -1.53795 0.00000 0.00000 -0.00911 -0.00911 -1.54707 D49 0.64671 0.00000 0.00000 -0.00923 -0.00923 0.63748 D50 2.70924 0.00000 0.00000 -0.00918 -0.00918 2.70006 D51 0.69485 -0.00001 0.00000 0.01491 0.01491 0.70976 D52 -3.09944 0.00000 0.00000 -0.00438 -0.00438 -3.10381 D53 1.04281 0.00000 0.00000 -0.00443 -0.00443 1.03838 D54 -0.96019 0.00000 0.00000 -0.00436 -0.00435 -0.96454 D55 2.05912 0.00000 0.00000 0.00019 0.00019 2.05932 D56 -1.99786 0.00000 0.00000 0.00020 0.00021 -1.99765 D57 0.02701 0.00000 0.00000 0.00019 0.00019 0.02720 D58 -2.06015 0.00000 0.00000 -0.00035 -0.00035 -2.06050 D59 1.99775 0.00000 0.00000 -0.00040 -0.00040 1.99734 D60 -0.02724 0.00000 0.00000 -0.00027 -0.00027 -0.02751 D61 1.62008 0.00000 0.00000 -0.00170 -0.00170 1.61838 D62 1.65901 0.00000 0.00000 -0.00289 -0.00289 1.65612 D63 -0.01218 0.00000 0.00000 -0.00018 -0.00018 -0.01236 D64 3.12926 0.00000 0.00000 -0.00005 -0.00005 3.12921 D65 -1.50961 0.00000 0.00000 -0.00179 -0.00178 -1.51140 D66 -1.47068 0.00000 0.00000 -0.00297 -0.00297 -1.47365 D67 3.14131 0.00000 0.00000 -0.00026 -0.00026 3.14105 D68 -0.00043 0.00000 0.00000 -0.00014 -0.00014 -0.00057 D69 0.01771 0.00000 0.00000 0.00025 0.00026 0.01796 D70 -3.11504 0.00000 0.00000 0.00019 0.00019 -3.11485 D71 1.43795 0.00000 0.00000 0.00032 0.00032 1.43828 D72 1.70383 0.00000 0.00000 0.00111 0.00111 1.70494 D73 -0.01705 0.00000 0.00000 -0.00004 -0.00004 -0.01709 D74 3.12443 0.00000 0.00000 0.00005 0.00005 3.12448 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013331 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-5.965537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211910 0.089332 0.126371 2 6 0 -0.934663 -0.976540 0.823848 3 6 0 -1.816419 -0.683936 1.792705 4 6 0 -0.563989 1.374339 0.291080 5 1 0 0.612053 -0.211309 -0.515483 6 1 0 -0.721479 -1.997978 0.519706 7 1 0 -2.367334 -1.451204 2.330940 8 1 0 -0.051080 2.187692 -0.215888 9 6 0 -1.721949 1.776093 1.156847 10 1 0 -1.521695 2.750254 1.641978 11 1 0 -2.605962 1.940632 0.494138 12 6 0 -2.077274 0.729253 2.229456 13 1 0 -3.141260 0.848783 2.519551 14 1 0 -1.484061 0.920010 3.149967 15 6 0 -5.479114 1.013728 0.949378 16 6 0 -4.328116 0.223752 -0.867072 17 6 0 -4.855679 -0.841745 -0.238627 18 1 0 -6.481186 1.447133 0.843042 19 1 0 -3.712300 0.395917 -1.723280 20 1 0 -4.857221 -1.901338 -0.373481 21 1 0 -4.920909 1.274877 1.861206 22 8 0 -5.593736 -0.437683 0.885761 23 8 0 -4.679755 1.411716 -0.203863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464557 0.000000 3 C 2.439069 1.342309 0.000000 4 C 1.342510 2.438827 2.839006 0.000000 5 H 1.086865 2.184425 3.383575 2.132581 0.000000 6 H 2.184316 1.086870 2.132165 3.383726 2.458070 7 H 3.446625 2.132881 1.087154 3.923873 4.303046 8 H 2.132164 3.445886 3.923915 1.087030 2.506932 9 C 2.487421 2.882307 2.542633 1.500610 3.491994 10 H 3.330632 3.860432 3.450108 2.152967 4.240091 11 H 3.048614 3.378142 3.032822 2.128749 4.000725 12 C 2.883063 2.488177 1.501966 2.542336 3.956239 13 H 3.858130 3.328105 2.152379 3.447407 4.941921 14 H 3.383863 3.051160 2.127268 3.037464 4.371396 15 C 5.410663 4.962757 4.124148 4.972107 6.383482 16 C 4.236525 3.976862 3.769208 4.102903 4.971736 17 C 4.750233 4.064651 3.659004 4.859034 5.510915 18 H 6.454538 6.052973 5.215684 5.943331 7.410132 19 H 3.970885 4.010831 4.137946 3.863524 4.530731 20 H 5.078536 4.204202 3.926946 5.440914 5.726196 21 H 5.156534 4.694162 3.671444 4.632272 6.202505 22 O 5.460628 4.690539 3.892468 5.379165 6.366046 23 O 4.671123 4.559131 4.071454 4.145587 5.543875 6 7 8 9 10 6 H 0.000000 7 H 2.507663 0.000000 8 H 4.302367 5.009284 0.000000 9 C 3.956071 3.494346 2.201276 0.000000 10 H 4.944244 4.340740 2.435333 1.106546 0.000000 11 H 4.366300 3.864626 2.663192 1.117021 1.774447 12 C 3.492738 2.202005 3.494598 1.540331 2.176751 13 H 4.237779 2.434024 4.338722 2.175157 2.647398 14 H 4.001808 2.659630 3.871618 2.182199 2.371759 15 C 5.647130 4.203305 5.674467 3.839340 4.376801 16 C 4.457249 4.108214 4.751224 3.646658 4.533712 17 C 4.359307 3.628494 5.679980 4.315169 5.249245 18 H 6.719194 5.247663 6.558660 4.780902 5.189699 19 H 4.439226 4.653761 4.345943 3.763179 4.654741 20 H 4.232197 3.703519 6.312210 5.069056 6.068371 21 H 5.490576 3.764693 5.372410 3.313712 3.712069 22 O 5.129075 3.677694 6.231152 4.468223 5.226502 23 O 5.274231 4.468649 4.693284 3.276113 3.895145 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.362409 1.109282 0.000000 14 H 3.058392 1.111589 1.774487 0.000000 15 C 3.053096 3.645825 2.821030 4.561997 0.000000 16 C 2.786823 3.861386 3.642596 4.970918 2.290927 17 C 3.652368 4.034724 3.661238 5.094522 2.289717 18 H 3.922071 4.672465 3.784681 5.529106 1.096949 19 H 2.920115 4.290518 4.304973 5.384075 3.262885 20 H 4.536702 4.628541 4.344804 5.634972 3.261029 21 H 2.769673 2.918831 1.944769 3.687650 1.100555 22 O 3.838821 3.941162 3.215416 4.884607 1.457319 23 O 2.251128 3.627630 3.178182 4.658585 1.458538 16 17 18 19 20 16 C 0.000000 17 C 1.344823 0.000000 18 H 3.009462 3.008528 0.000000 19 H 1.068626 2.245733 3.918902 0.000000 20 H 2.244903 1.068141 3.915284 2.900031 0.000000 21 H 2.983248 2.982221 1.871041 3.883536 3.884099 22 O 2.260910 1.404365 2.083728 3.322918 2.066502 23 O 1.405260 2.260585 2.083847 2.067957 3.322136 21 22 23 21 H 0.000000 22 O 2.082559 0.000000 23 O 2.083600 2.333006 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.682211 0.427949 -0.842163 2 6 0 -2.022872 1.407101 0.024706 3 6 0 -1.279602 1.005574 1.067836 4 6 0 -2.391214 -0.878769 -0.741452 5 1 0 -3.409304 0.809717 -1.554108 6 1 0 -2.166158 2.456700 -0.218391 7 1 0 -0.779167 1.706398 1.731398 8 1 0 -2.859255 -1.629427 -1.373183 9 6 0 -1.364202 -1.391785 0.224929 10 1 0 -1.652380 -2.392243 0.599737 11 1 0 -0.408616 -1.538563 -0.334577 12 6 0 -1.117183 -0.446489 1.415734 13 1 0 -0.102353 -0.629783 1.824427 14 1 0 -1.827342 -0.685129 2.236926 15 6 0 2.409548 -0.763016 0.547395 16 6 0 1.520945 0.210622 -1.326307 17 6 0 1.995465 1.202415 -0.551887 18 1 0 3.404026 -1.225646 0.530572 19 1 0 1.013637 0.129970 -2.263375 20 1 0 2.044786 2.268426 -0.597866 21 1 0 1.733159 -1.072470 1.358541 22 8 0 2.573346 0.683342 0.618096 23 8 0 1.751269 -1.038287 -0.724700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8578149 0.6900856 0.6607073 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5652375641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000907 -0.000280 -0.000138 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187614742E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9984 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 0.000001584 -0.000006157 -0.000000172 2 6 -0.000006916 -0.000006013 0.000004452 3 6 -0.000000766 0.000021018 0.000001799 4 6 -0.000000910 0.000006199 0.000000352 5 1 0.000000543 -0.000000465 -0.000000051 6 1 0.000000482 -0.000000931 0.000000561 7 1 0.000008267 -0.000000248 -0.000004886 8 1 0.000000146 0.000000537 -0.000000123 9 6 -0.000001676 -0.000001658 0.000000732 10 1 -0.000000535 0.000000238 0.000000831 11 1 0.000000763 0.000000469 0.000000006 12 6 0.000004137 -0.000010826 -0.000004712 13 1 -0.000002523 -0.000000465 0.000003540 14 1 -0.000000055 -0.000001202 0.000000403 15 6 -0.000006638 -0.000005908 -0.000005019 16 6 0.000004401 -0.000014439 -0.000015038 17 6 -0.000015405 0.000036397 0.000023815 18 1 -0.000002244 -0.000002369 0.000000554 19 1 0.000001234 0.000000265 -0.000001138 20 1 0.000006714 -0.000011051 -0.000007405 21 1 0.000006359 0.000000334 0.000003527 22 8 -0.000002668 -0.000005607 -0.000003190 23 8 0.000005706 0.000001882 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036397 RMS 0.000007587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012825 RMS 0.000003065 Search for a saddle point. Step number 79 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 40 41 46 47 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00083 0.00004 0.00010 0.00034 0.00105 Eigenvalues --- 0.00537 0.00732 0.00761 0.00878 0.00942 Eigenvalues --- 0.01475 0.01580 0.01674 0.01862 0.02148 Eigenvalues --- 0.02433 0.02526 0.02712 0.03056 0.03326 Eigenvalues --- 0.03382 0.03707 0.03958 0.04739 0.05522 Eigenvalues --- 0.05651 0.05796 0.06322 0.07155 0.07701 Eigenvalues --- 0.08167 0.08710 0.09728 0.10435 0.10703 Eigenvalues --- 0.10978 0.12984 0.14314 0.14953 0.20732 Eigenvalues --- 0.22498 0.23250 0.23571 0.23950 0.24286 Eigenvalues --- 0.24735 0.24971 0.25256 0.25687 0.26465 Eigenvalues --- 0.27300 0.27380 0.28053 0.31457 0.31678 Eigenvalues --- 0.32806 0.34837 0.38361 0.39712 0.41992 Eigenvalues --- 0.64203 0.64969 0.71275 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.84525 0.20833 0.16706 0.15685 -0.15331 A40 D66 D65 R12 R8 1 -0.14886 0.14752 0.13731 0.12506 0.07643 RFO step: Lambda0=1.096148873D-09 Lambda=-2.90440270D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111110 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 0.00001 0.00001 2.76762 R2 2.53698 0.00001 0.00000 0.00002 0.00002 2.53699 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53660 -0.00001 0.00000 0.00000 0.00000 2.53659 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05442 -0.00001 0.00000 -0.00001 -0.00001 2.05441 R7 2.83830 -0.00001 0.00000 -0.00008 -0.00008 2.83823 R8 6.91452 0.00000 0.00000 0.00511 0.00511 6.91963 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83574 0.00000 0.00000 0.00000 0.00000 2.83575 R11 6.85686 0.00000 0.00000 0.00453 0.00453 6.86139 R12 6.99864 0.00000 0.00000 0.00560 0.00560 7.00424 R13 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 R14 2.11086 0.00000 0.00000 0.00000 0.00000 2.11087 R15 2.91080 0.00000 0.00000 0.00000 0.00000 2.91080 R16 2.09624 0.00000 0.00000 0.00001 0.00001 2.09625 R17 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061 R18 3.67508 0.00000 0.00000 -0.00053 -0.00053 3.67455 R19 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R20 2.07975 0.00001 0.00000 0.00004 0.00004 2.07979 R21 2.75393 -0.00001 0.00000 0.00003 0.00003 2.75397 R22 2.75624 0.00001 0.00000 0.00001 0.00001 2.75625 R23 2.54135 0.00000 0.00000 -0.00001 -0.00001 2.54134 R24 2.01941 0.00000 0.00000 0.00000 0.00000 2.01941 R25 2.65556 0.00000 0.00000 0.00002 0.00002 2.65557 R26 2.01849 0.00001 0.00000 0.00007 0.00007 2.01857 R27 2.65387 -0.00001 0.00000 -0.00006 -0.00006 2.65380 A1 2.10454 0.00000 0.00000 -0.00001 -0.00001 2.10453 A2 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A3 2.13653 0.00000 0.00000 0.00000 0.00000 2.13654 A4 2.10513 0.00000 0.00000 -0.00003 -0.00003 2.10511 A5 2.04193 0.00000 0.00000 0.00001 0.00001 2.04195 A6 2.13612 0.00000 0.00000 0.00001 0.00001 2.13613 A7 2.13694 -0.00001 0.00000 -0.00012 -0.00012 2.13683 A8 2.12830 0.00000 0.00000 0.00005 0.00005 2.12835 A9 1.70674 0.00000 0.00000 0.00111 0.00111 1.70785 A10 2.01758 0.00000 0.00000 0.00007 0.00007 2.01765 A11 1.62858 0.00000 0.00000 -0.00096 -0.00096 1.62762 A12 2.13557 0.00000 0.00000 0.00000 0.00000 2.13557 A13 2.12871 0.00000 0.00000 -0.00001 -0.00001 2.12870 A14 2.01845 0.00000 0.00000 0.00000 0.00000 2.01846 A15 1.63578 0.00000 0.00000 0.00043 0.00043 1.63621 A16 1.92729 0.00000 0.00000 0.00002 0.00002 1.92731 A17 1.88372 0.00000 0.00000 0.00000 0.00000 1.88371 A18 1.97992 0.00000 0.00000 0.00000 0.00000 1.97992 A19 1.84798 0.00000 0.00000 -0.00001 -0.00001 1.84797 A20 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A21 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A22 1.97893 0.00000 0.00000 -0.00001 -0.00001 1.97892 A23 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A24 1.88555 0.00000 0.00000 0.00000 0.00000 1.88555 A25 1.90724 0.00000 0.00000 0.00002 0.00002 1.90727 A26 1.91444 0.00000 0.00000 0.00000 0.00000 1.91443 A27 1.85128 0.00000 0.00000 -0.00001 -0.00001 1.85127 A28 2.51975 0.00000 0.00000 0.00082 0.00082 2.52058 A29 2.03744 0.00000 0.00000 0.00004 0.00004 2.03748 A30 1.89380 0.00000 0.00000 -0.00002 -0.00002 1.89378 A31 1.89251 0.00000 0.00000 0.00003 0.00003 1.89254 A32 1.88850 0.00000 0.00000 -0.00003 -0.00003 1.88848 A33 1.88848 0.00000 0.00000 -0.00004 -0.00004 1.88845 A34 1.85496 0.00000 0.00000 0.00002 0.00002 1.85497 A35 2.38638 0.00000 0.00000 0.00004 0.00004 2.38642 A36 1.92951 -0.00001 0.00000 -0.00005 -0.00005 1.92946 A37 1.96724 0.00000 0.00000 0.00001 0.00001 1.96725 A38 1.47004 0.00000 0.00000 -0.00094 -0.00094 1.46910 A39 1.68512 0.00000 0.00000 0.00068 0.00068 1.68579 A40 1.55043 0.00000 0.00000 0.00030 0.00030 1.55074 A41 1.76704 0.00000 0.00000 -0.00111 -0.00111 1.76592 A42 1.41188 0.00000 0.00000 0.00062 0.00062 1.41250 A43 2.38550 -0.00001 0.00000 -0.00019 -0.00019 2.38531 A44 1.93088 0.00001 0.00000 0.00009 0.00009 1.93097 A45 1.96680 0.00000 0.00000 0.00010 0.00010 1.96691 A46 2.33591 0.00000 0.00000 -0.00011 -0.00011 2.33580 A47 1.85476 -0.00001 0.00000 -0.00005 -0.00005 1.85471 A48 1.85420 0.00000 0.00000 0.00000 0.00000 1.85420 D1 -0.18274 0.00000 0.00000 -0.00001 -0.00001 -0.18275 D2 2.95920 0.00000 0.00000 0.00002 0.00002 2.95922 D3 2.95391 0.00000 0.00000 -0.00002 -0.00002 2.95388 D4 -0.18735 0.00000 0.00000 0.00001 0.00001 -0.18734 D5 -3.13616 0.00000 0.00000 -0.00002 -0.00002 -3.13618 D6 -0.02846 0.00000 0.00000 -0.00002 -0.00002 -0.02849 D7 0.01065 0.00000 0.00000 0.00000 0.00000 0.01065 D8 3.11836 0.00000 0.00000 -0.00001 -0.00001 3.11835 D9 -3.13919 0.00000 0.00000 0.00009 0.00009 -3.13910 D10 -0.02772 0.00000 0.00000 0.00003 0.00003 -0.02769 D11 1.69767 0.00000 0.00000 -0.00039 -0.00039 1.69728 D12 0.00204 0.00000 0.00000 0.00006 0.00006 0.00210 D13 3.11351 0.00000 0.00000 0.00000 0.00000 3.11351 D14 -1.44428 0.00000 0.00000 -0.00042 -0.00042 -1.44470 D15 -1.39564 0.00000 0.00000 -0.00155 -0.00155 -1.39718 D16 1.77430 0.00000 0.00000 -0.00149 -0.00149 1.77280 D17 0.40461 0.00000 0.00000 -0.00001 -0.00001 0.40460 D18 2.54761 0.00000 0.00000 0.00001 0.00001 2.54762 D19 -1.72103 0.00000 0.00000 0.00000 0.00000 -1.72104 D20 -2.76517 0.00000 0.00000 -0.00007 -0.00007 -2.76524 D21 -0.62217 0.00000 0.00000 -0.00005 -0.00005 -0.62222 D22 1.39237 0.00000 0.00000 -0.00006 -0.00006 1.39231 D23 -1.36351 0.00000 0.00000 -0.00072 -0.00072 -1.36423 D24 0.77949 0.00000 0.00000 -0.00070 -0.00070 0.77879 D25 2.79403 0.00000 0.00000 -0.00071 -0.00071 2.79332 D26 -1.14334 0.00000 0.00000 0.00071 0.00071 -1.14263 D27 1.23766 -0.00001 0.00000 0.00044 0.00045 1.23810 D28 -3.07842 -0.00001 0.00000 0.00060 0.00060 -3.07782 D29 1.00123 0.00001 0.00000 0.00074 0.00074 1.00197 D30 -2.90096 0.00000 0.00000 0.00047 0.00047 -2.90048 D31 -0.93385 0.00000 0.00000 0.00063 0.00063 -0.93322 D32 2.55979 0.00000 0.00000 0.00005 0.00005 2.55984 D33 -1.71098 0.00000 0.00000 0.00005 0.00005 -1.71093 D34 0.40563 0.00000 0.00000 0.00004 0.00004 0.40567 D35 -0.61356 0.00000 0.00000 0.00004 0.00004 -0.61351 D36 1.39886 0.00000 0.00000 0.00004 0.00004 1.39890 D37 -2.76772 0.00000 0.00000 0.00003 0.00003 -2.76768 D38 2.25961 0.00000 0.00000 0.00086 0.00086 2.26046 D39 -0.56424 0.00000 0.00000 -0.00002 -0.00002 -0.56426 D40 -2.71536 0.00000 0.00000 -0.00002 -0.00002 -2.71539 D41 1.54519 0.00000 0.00000 -0.00002 -0.00002 1.54516 D42 -2.72667 0.00000 0.00000 -0.00004 -0.00004 -2.72671 D43 1.40539 0.00000 0.00000 -0.00005 -0.00005 1.40534 D44 -0.61724 0.00000 0.00000 -0.00005 -0.00005 -0.61729 D45 1.53879 0.00000 0.00000 -0.00002 -0.00002 1.53877 D46 -0.61233 0.00000 0.00000 -0.00003 -0.00003 -0.61236 D47 -2.63497 0.00000 0.00000 -0.00003 -0.00003 -2.63500 D48 -1.54707 0.00000 0.00000 -0.00190 -0.00190 -1.54897 D49 0.63748 0.00000 0.00000 -0.00190 -0.00190 0.63558 D50 2.70006 0.00000 0.00000 -0.00190 -0.00190 2.69816 D51 0.70976 0.00000 0.00000 0.00114 0.00114 0.71090 D52 -3.10381 0.00000 0.00000 0.00113 0.00113 -3.10268 D53 1.03838 0.00000 0.00000 0.00115 0.00115 1.03953 D54 -0.96454 0.00000 0.00000 0.00116 0.00116 -0.96337 D55 2.05932 0.00000 0.00000 0.00007 0.00007 2.05939 D56 -1.99765 0.00000 0.00000 0.00008 0.00008 -1.99756 D57 0.02720 0.00000 0.00000 0.00004 0.00004 0.02724 D58 -2.06050 0.00000 0.00000 -0.00001 -0.00001 -2.06050 D59 1.99734 0.00000 0.00000 -0.00005 -0.00005 1.99729 D60 -0.02751 0.00000 0.00000 -0.00001 -0.00001 -0.02752 D61 1.61838 0.00000 0.00000 0.00010 0.00010 1.61848 D62 1.65612 0.00000 0.00000 -0.00022 -0.00022 1.65590 D63 -0.01236 0.00000 0.00000 0.00010 0.00010 -0.01226 D64 3.12921 0.00000 0.00000 0.00006 0.00006 3.12927 D65 -1.51140 0.00000 0.00000 0.00010 0.00010 -1.51130 D66 -1.47365 0.00000 0.00000 -0.00023 -0.00023 -1.47388 D67 3.14105 0.00000 0.00000 0.00009 0.00009 3.14114 D68 -0.00057 0.00000 0.00000 0.00005 0.00005 -0.00051 D69 0.01796 0.00000 0.00000 -0.00003 -0.00003 0.01794 D70 -3.11485 0.00000 0.00000 -0.00003 -0.00003 -3.11488 D71 1.43828 0.00000 0.00000 -0.00095 -0.00095 1.43733 D72 1.70494 0.00000 0.00000 -0.00104 -0.00104 1.70390 D73 -0.01709 0.00000 0.00000 -0.00006 -0.00006 -0.01715 D74 3.12448 0.00000 0.00000 -0.00009 -0.00009 3.12440 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005981 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-1.397302D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210476 0.089743 0.126931 2 6 0 -0.932990 -0.976447 0.824175 3 6 0 -1.815355 -0.684183 1.792578 4 6 0 -0.563340 1.374582 0.291339 5 1 0 0.613968 -0.210516 -0.514484 6 1 0 -0.719104 -1.997808 0.520267 7 1 0 -2.366008 -1.451758 2.330628 8 1 0 -0.050624 2.188167 -0.215450 9 6 0 -1.721961 1.775777 1.156485 10 1 0 -1.522531 2.750117 1.641597 11 1 0 -2.605741 1.939720 0.493316 12 6 0 -2.077216 0.728864 2.229044 13 1 0 -3.141411 0.847816 2.518634 14 1 0 -1.484548 0.920063 3.149819 15 6 0 -5.479494 1.014238 0.949516 16 6 0 -4.329239 0.223376 -0.867036 17 6 0 -4.857914 -0.841640 -0.238717 18 1 0 -6.481123 1.448680 0.843250 19 1 0 -3.713245 0.395040 -1.723216 20 1 0 -4.860387 -1.901236 -0.373827 21 1 0 -4.920990 1.274641 1.861402 22 8 0 -5.595625 -0.437060 0.885670 23 8 0 -4.679686 1.411598 -0.203639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464560 0.000000 3 C 2.439052 1.342308 0.000000 4 C 1.342518 2.438830 2.838974 0.000000 5 H 1.086865 2.184430 3.383563 2.132591 0.000000 6 H 2.184328 1.086870 2.132171 3.383739 2.458089 7 H 3.446567 2.132806 1.087147 3.923839 4.302975 8 H 2.132173 3.445892 3.923881 1.087030 2.506947 9 C 2.487424 2.882298 2.542585 1.500612 3.491999 10 H 3.330659 3.860442 3.450066 2.152983 4.240124 11 H 3.048598 3.378105 3.032765 2.128750 4.000713 12 C 2.883067 2.488172 1.501924 2.542336 3.956242 13 H 3.858147 3.328100 2.152348 3.447430 4.941937 14 H 3.383865 3.051161 2.127238 3.037453 4.371395 15 C 5.412383 4.964800 4.125689 4.973089 6.385421 16 C 4.239108 3.979230 3.770520 4.104765 4.974721 17 C 4.753931 4.068531 3.661710 4.861683 5.515057 18 H 6.456070 6.055030 5.217253 5.943926 7.411929 19 H 3.973115 4.012479 4.138540 3.865208 4.533486 20 H 5.082955 4.208906 3.930235 5.444083 5.731219 21 H 5.157646 4.695464 3.672424 4.632947 6.203731 22 O 5.463794 4.694134 3.895382 5.381373 6.369521 23 O 4.672303 4.560361 4.072048 4.146164 5.545327 6 7 8 9 10 6 H 0.000000 7 H 2.507563 0.000000 8 H 4.302387 5.009248 0.000000 9 C 3.956064 3.494337 2.201281 0.000000 10 H 4.944256 4.340733 2.435348 1.106546 0.000000 11 H 4.366264 3.864623 2.663212 1.117022 1.774440 12 C 3.492726 2.202007 3.494595 1.540330 2.176748 13 H 4.237761 2.434057 4.338747 2.175178 2.647398 14 H 4.001802 2.659620 3.871597 2.182199 2.371766 15 C 5.649602 4.205045 5.675199 3.839510 4.376049 16 C 4.459972 4.109185 4.753053 3.647257 4.533791 17 C 4.363775 3.630892 5.682456 4.316441 5.249864 18 H 6.721865 5.249667 6.558888 4.780663 5.188327 19 H 4.441151 4.653962 4.347810 3.763552 4.654844 20 H 4.237801 3.706485 6.315229 5.070700 6.069456 21 H 5.492123 3.765814 5.372924 3.313885 3.711450 22 O 5.133217 3.680753 6.233083 4.469370 5.226817 23 O 5.275823 4.469275 4.693764 3.275776 3.894119 11 12 13 14 15 11 H 0.000000 12 C 2.181345 0.000000 13 H 2.362438 1.109289 0.000000 14 H 3.058396 1.111593 1.774488 0.000000 15 C 3.053374 3.646111 2.820720 4.561776 0.000000 16 C 2.786905 3.861714 3.641926 4.971193 2.290942 17 C 3.652960 4.035915 3.661097 5.095623 2.289661 18 H 3.922010 4.672575 3.784393 5.528604 1.096947 19 H 2.919865 4.290500 4.304101 5.384163 3.262904 20 H 4.537434 4.630163 4.344939 5.636674 3.261062 21 H 2.770265 2.918918 1.944488 3.687123 1.100578 22 O 3.839588 3.942491 3.215687 4.885602 1.457337 23 O 2.250757 3.627248 3.177249 4.657918 1.458545 16 17 18 19 20 16 C 0.000000 17 C 1.344820 0.000000 18 H 3.009494 3.008492 0.000000 19 H 1.068626 2.245747 3.918935 0.000000 20 H 2.244850 1.068179 3.915355 2.899944 0.000000 21 H 2.983237 2.982135 1.871080 3.883533 3.884086 22 O 2.260950 1.404333 2.083728 3.322956 2.066572 23 O 1.405268 2.260547 2.083873 2.067973 3.322121 21 22 23 21 H 0.000000 22 O 2.082572 0.000000 23 O 2.083598 2.333040 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.683848 0.427030 -0.841986 2 6 0 -2.024753 1.406968 0.024184 3 6 0 -1.280758 1.006321 1.067133 4 6 0 -2.391935 -0.879461 -0.740872 5 1 0 -3.411528 0.808025 -1.553745 6 1 0 -2.168846 2.456379 -0.219251 7 1 0 -0.780583 1.707814 1.730172 8 1 0 -2.859778 -1.630693 -1.372067 9 6 0 -1.364114 -1.391384 0.225230 10 1 0 -1.651397 -2.391899 0.600571 11 1 0 -0.408686 -1.537713 -0.334666 12 6 0 -1.117192 -0.445448 1.415545 13 1 0 -0.102050 -0.627876 1.823871 14 1 0 -1.826819 -0.684242 2.237156 15 6 0 2.409880 -0.763080 0.547788 16 6 0 1.521936 0.210501 -1.326275 17 6 0 1.997511 1.202168 -0.552347 18 1 0 3.403912 -1.226669 0.531080 19 1 0 1.014445 0.129888 -2.263246 20 1 0 2.047710 2.268149 -0.598951 21 1 0 1.733249 -1.071460 1.359173 22 8 0 2.575101 0.683168 0.617773 23 8 0 1.751150 -1.038342 -0.724085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8582992 0.6895668 0.6602042 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5346838783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 -0.000002 -0.000012 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187766450E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 0.9984 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 -0.000000834 0.000001696 0.000000062 2 6 0.000001538 0.000001777 -0.000001948 3 6 0.000003281 -0.000009898 -0.000002717 4 6 0.000000431 -0.000002366 0.000000278 5 1 -0.000000097 0.000000113 0.000000043 6 1 -0.000000019 0.000000221 0.000000080 7 1 -0.000000290 0.000000513 0.000001780 8 1 -0.000000133 -0.000000151 0.000000032 9 6 -0.000001294 0.000000180 0.000000267 10 1 0.000000780 -0.000000189 -0.000000207 11 1 -0.000000309 0.000001294 0.000000600 12 6 0.000000806 0.000005418 0.000002812 13 1 -0.000002422 0.000002609 0.000001650 14 1 -0.000000291 -0.000000204 0.000000651 15 6 0.000000176 -0.000006050 0.000002698 16 6 -0.000001070 -0.000000801 -0.000001712 17 6 -0.000001632 -0.000005576 0.000000563 18 1 0.000000121 -0.000000996 0.000000250 19 1 0.000000839 -0.000000308 -0.000000225 20 1 -0.000001617 0.000003149 0.000001955 21 1 0.000000836 0.000000059 -0.000003363 22 8 0.000002272 0.000007326 -0.000004481 23 8 -0.000001072 0.000002184 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009898 RMS 0.000002395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007385 RMS 0.000001124 Search for a saddle point. Step number 80 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 40 41 46 47 48 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00088 0.00004 0.00006 0.00034 0.00099 Eigenvalues --- 0.00533 0.00692 0.00754 0.00877 0.00940 Eigenvalues --- 0.01474 0.01576 0.01674 0.01861 0.02147 Eigenvalues --- 0.02433 0.02528 0.02715 0.03045 0.03326 Eigenvalues --- 0.03378 0.03704 0.03957 0.04739 0.05521 Eigenvalues --- 0.05654 0.05796 0.06322 0.07154 0.07701 Eigenvalues --- 0.08167 0.08710 0.09726 0.10435 0.10703 Eigenvalues --- 0.10978 0.12973 0.14313 0.14952 0.20726 Eigenvalues --- 0.22496 0.23249 0.23569 0.23949 0.24283 Eigenvalues --- 0.24735 0.24969 0.25256 0.25685 0.26465 Eigenvalues --- 0.27299 0.27380 0.28053 0.31455 0.31678 Eigenvalues --- 0.32800 0.34833 0.38358 0.39709 0.41992 Eigenvalues --- 0.64202 0.64967 0.71273 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.85166 0.20502 0.16289 0.15472 -0.14776 A40 D66 D65 R12 R8 1 -0.14496 0.14371 0.13554 0.13331 0.08438 RFO step: Lambda0=1.434186206D-10 Lambda=-1.30641775D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102855 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76762 0.00000 0.00000 -0.00001 -0.00001 2.76761 R2 2.53699 0.00000 0.00000 -0.00001 -0.00001 2.53698 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53659 0.00000 0.00000 0.00000 0.00000 2.53659 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R7 2.83823 0.00001 0.00000 0.00004 0.00004 2.83826 R8 6.91963 0.00000 0.00000 0.00660 0.00660 6.92623 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83575 0.00000 0.00000 -0.00001 -0.00001 2.83574 R11 6.86139 0.00000 0.00000 0.00720 0.00720 6.86859 R12 7.00424 0.00000 0.00000 0.00840 0.00840 7.01264 R13 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 R14 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 R15 2.91080 0.00000 0.00000 0.00000 0.00000 2.91080 R16 2.09625 0.00000 0.00000 -0.00003 -0.00003 2.09623 R17 2.10061 0.00000 0.00000 0.00000 0.00000 2.10060 R18 3.67455 0.00000 0.00000 0.00206 0.00206 3.67661 R19 2.07293 0.00000 0.00000 0.00001 0.00001 2.07294 R20 2.07979 0.00000 0.00000 -0.00004 -0.00004 2.07975 R21 2.75397 0.00000 0.00000 -0.00003 -0.00003 2.75394 R22 2.75625 0.00000 0.00000 0.00000 0.00000 2.75625 R23 2.54134 0.00000 0.00000 0.00001 0.00001 2.54135 R24 2.01941 0.00000 0.00000 0.00000 0.00000 2.01941 R25 2.65557 0.00000 0.00000 0.00000 0.00000 2.65557 R26 2.01857 0.00000 0.00000 -0.00003 -0.00003 2.01853 R27 2.65380 0.00000 0.00000 0.00002 0.00002 2.65383 A1 2.10453 0.00000 0.00000 0.00001 0.00001 2.10453 A2 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A3 2.13654 0.00000 0.00000 0.00000 0.00000 2.13653 A4 2.10511 0.00000 0.00000 0.00002 0.00002 2.10512 A5 2.04195 0.00000 0.00000 -0.00001 -0.00001 2.04194 A6 2.13613 0.00000 0.00000 -0.00001 -0.00001 2.13612 A7 2.13683 0.00000 0.00000 0.00005 0.00005 2.13687 A8 2.12835 0.00000 0.00000 -0.00001 -0.00001 2.12834 A9 1.70785 0.00000 0.00000 0.00044 0.00044 1.70828 A10 2.01765 0.00000 0.00000 -0.00004 -0.00004 2.01761 A11 1.62762 0.00000 0.00000 -0.00088 -0.00088 1.62674 A12 2.13557 0.00000 0.00000 -0.00001 -0.00001 2.13556 A13 2.12870 0.00000 0.00000 0.00002 0.00002 2.12871 A14 2.01846 0.00000 0.00000 -0.00001 -0.00001 2.01845 A15 1.63621 0.00000 0.00000 -0.00021 -0.00021 1.63601 A16 1.92731 0.00000 0.00000 -0.00002 -0.00002 1.92729 A17 1.88371 0.00000 0.00000 0.00001 0.00001 1.88373 A18 1.97992 0.00000 0.00000 0.00002 0.00002 1.97995 A19 1.84797 0.00000 0.00000 -0.00001 -0.00001 1.84796 A20 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A21 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A22 1.97892 0.00000 0.00000 0.00002 0.00002 1.97894 A23 1.92199 0.00000 0.00000 0.00003 0.00003 1.92202 A24 1.88555 0.00000 0.00000 -0.00002 -0.00002 1.88554 A25 1.90727 0.00000 0.00000 -0.00005 -0.00005 1.90722 A26 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A27 1.85127 0.00000 0.00000 0.00001 0.00001 1.85128 A28 2.52058 0.00000 0.00000 0.00013 0.00013 2.52071 A29 2.03748 0.00000 0.00000 -0.00004 -0.00004 2.03744 A30 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A31 1.89254 0.00000 0.00000 -0.00002 -0.00002 1.89253 A32 1.88848 0.00000 0.00000 0.00004 0.00004 1.88851 A33 1.88845 0.00000 0.00000 0.00004 0.00004 1.88849 A34 1.85497 0.00000 0.00000 -0.00002 -0.00002 1.85495 A35 2.38642 0.00000 0.00000 -0.00002 -0.00002 2.38641 A36 1.92946 0.00000 0.00000 0.00003 0.00003 1.92949 A37 1.96725 0.00000 0.00000 -0.00001 -0.00001 1.96724 A38 1.46910 0.00000 0.00000 -0.00078 -0.00078 1.46832 A39 1.68579 0.00000 0.00000 0.00071 0.00071 1.68651 A40 1.55074 0.00000 0.00000 0.00011 0.00011 1.55085 A41 1.76592 0.00000 0.00000 -0.00106 -0.00106 1.76487 A42 1.41250 0.00000 0.00000 0.00037 0.00037 1.41287 A43 2.38531 0.00000 0.00000 0.00011 0.00011 2.38542 A44 1.93097 0.00000 0.00000 -0.00006 -0.00006 1.93091 A45 1.96691 0.00000 0.00000 -0.00005 -0.00005 1.96685 A46 2.33580 0.00000 0.00000 0.00006 0.00006 2.33586 A47 1.85471 0.00000 0.00000 0.00005 0.00005 1.85476 A48 1.85420 0.00000 0.00000 0.00000 0.00000 1.85421 D1 -0.18275 0.00000 0.00000 0.00006 0.00006 -0.18269 D2 2.95922 0.00000 0.00000 0.00003 0.00003 2.95925 D3 2.95388 0.00000 0.00000 0.00007 0.00007 2.95395 D4 -0.18734 0.00000 0.00000 0.00005 0.00005 -0.18729 D5 -3.13618 0.00000 0.00000 0.00001 0.00001 -3.13617 D6 -0.02849 0.00000 0.00000 0.00001 0.00001 -0.02847 D7 0.01065 0.00000 0.00000 0.00000 0.00000 0.01065 D8 3.11835 0.00000 0.00000 0.00000 0.00000 3.11835 D9 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D10 -0.02769 0.00000 0.00000 -0.00001 -0.00001 -0.02770 D11 1.69728 0.00000 0.00000 -0.00079 -0.00079 1.69649 D12 0.00210 0.00000 0.00000 0.00003 0.00003 0.00213 D13 3.11351 0.00000 0.00000 0.00001 0.00001 3.11353 D14 -1.44470 0.00000 0.00000 -0.00077 -0.00077 -1.44547 D15 -1.39718 0.00000 0.00000 -0.00118 -0.00118 -1.39837 D16 1.77280 0.00000 0.00000 -0.00117 -0.00117 1.77163 D17 0.40460 0.00000 0.00000 -0.00009 -0.00009 0.40450 D18 2.54762 0.00000 0.00000 -0.00011 -0.00011 2.54750 D19 -1.72104 0.00000 0.00000 -0.00009 -0.00009 -1.72113 D20 -2.76524 0.00000 0.00000 -0.00010 -0.00010 -2.76535 D21 -0.62222 0.00000 0.00000 -0.00013 -0.00013 -0.62235 D22 1.39231 0.00000 0.00000 -0.00011 -0.00011 1.39220 D23 -1.36423 0.00000 0.00000 -0.00004 -0.00004 -1.36427 D24 0.77879 0.00000 0.00000 -0.00006 -0.00006 0.77873 D25 2.79332 0.00000 0.00000 -0.00004 -0.00004 2.79328 D26 -1.14263 0.00000 0.00000 0.00049 0.00049 -1.14214 D27 1.23810 0.00000 0.00000 0.00054 0.00054 1.23864 D28 -3.07782 0.00000 0.00000 0.00051 0.00051 -3.07731 D29 1.00197 0.00000 0.00000 0.00037 0.00037 1.00234 D30 -2.90048 0.00000 0.00000 0.00042 0.00042 -2.90007 D31 -0.93322 0.00000 0.00000 0.00039 0.00039 -0.93283 D32 2.55984 0.00000 0.00000 -0.00012 -0.00012 2.55972 D33 -1.71093 0.00000 0.00000 -0.00014 -0.00014 -1.71107 D34 0.40567 0.00000 0.00000 -0.00012 -0.00012 0.40556 D35 -0.61351 0.00000 0.00000 -0.00012 -0.00012 -0.61363 D36 1.39890 0.00000 0.00000 -0.00014 -0.00014 1.39876 D37 -2.76768 0.00000 0.00000 -0.00011 -0.00011 -2.76780 D38 2.26046 0.00000 0.00000 0.00068 0.00068 2.26115 D39 -0.56426 0.00000 0.00000 0.00015 0.00015 -0.56411 D40 -2.71539 0.00000 0.00000 0.00013 0.00013 -2.71526 D41 1.54516 0.00000 0.00000 0.00014 0.00014 1.54531 D42 -2.72671 0.00000 0.00000 0.00016 0.00016 -2.72655 D43 1.40534 0.00000 0.00000 0.00014 0.00014 1.40549 D44 -0.61729 0.00000 0.00000 0.00016 0.00016 -0.61713 D45 1.53877 0.00000 0.00000 0.00018 0.00018 1.53895 D46 -0.61236 0.00000 0.00000 0.00016 0.00016 -0.61220 D47 -2.63500 0.00000 0.00000 0.00018 0.00018 -2.63482 D48 -1.54897 0.00000 0.00000 -0.00147 -0.00147 -1.55044 D49 0.63558 0.00000 0.00000 -0.00146 -0.00146 0.63413 D50 2.69816 0.00000 0.00000 -0.00148 -0.00148 2.69668 D51 0.71090 0.00000 0.00000 0.00053 0.00053 0.71143 D52 -3.10268 0.00000 0.00000 0.00097 0.00097 -3.10171 D53 1.03953 0.00000 0.00000 0.00097 0.00097 1.04050 D54 -0.96337 0.00000 0.00000 0.00095 0.00095 -0.96242 D55 2.05939 0.00000 0.00000 -0.00010 -0.00010 2.05929 D56 -1.99756 0.00000 0.00000 -0.00012 -0.00012 -1.99768 D57 0.02724 0.00000 0.00000 -0.00007 -0.00007 0.02717 D58 -2.06050 0.00000 0.00000 0.00005 0.00005 -2.06045 D59 1.99729 0.00000 0.00000 0.00009 0.00009 1.99738 D60 -0.02752 0.00000 0.00000 0.00004 0.00004 -0.02749 D61 1.61848 0.00000 0.00000 0.00016 0.00016 1.61864 D62 1.65590 0.00000 0.00000 -0.00003 -0.00003 1.65587 D63 -0.01226 0.00000 0.00000 -0.00005 -0.00005 -0.01232 D64 3.12927 0.00000 0.00000 -0.00002 -0.00002 3.12925 D65 -1.51130 0.00000 0.00000 0.00012 0.00012 -1.51118 D66 -1.47388 0.00000 0.00000 -0.00006 -0.00006 -1.47395 D67 3.14114 0.00000 0.00000 -0.00009 -0.00009 3.14105 D68 -0.00051 0.00000 0.00000 -0.00005 -0.00005 -0.00057 D69 0.01794 0.00000 0.00000 0.00001 0.00001 0.01795 D70 -3.11488 0.00000 0.00000 -0.00002 -0.00002 -3.11490 D71 1.43733 0.00000 0.00000 -0.00071 -0.00071 1.43661 D72 1.70390 0.00000 0.00000 -0.00092 -0.00092 1.70298 D73 -0.01715 0.00000 0.00000 0.00008 0.00008 -0.01707 D74 3.12440 0.00000 0.00000 0.00010 0.00010 3.12450 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005665 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-6.460444D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209537 0.089994 0.127240 2 6 0 -0.931372 -0.976454 0.824787 3 6 0 -1.813921 -0.684497 1.793115 4 6 0 -0.563164 1.374659 0.291334 5 1 0 0.615049 -0.209933 -0.514147 6 1 0 -0.716853 -1.997763 0.521143 7 1 0 -2.364101 -1.452243 2.331404 8 1 0 -0.050961 2.188416 -0.215701 9 6 0 -1.721966 1.775404 1.156437 10 1 0 -1.523007 2.749935 1.641361 11 1 0 -2.605854 1.938794 0.493271 12 6 0 -2.076673 0.728520 2.229208 13 1 0 -3.140950 0.846941 2.518659 14 1 0 -1.484194 0.920291 3.149985 15 6 0 -5.480052 1.014670 0.949294 16 6 0 -4.330239 0.223299 -0.867317 17 6 0 -4.859909 -0.841454 -0.239380 18 1 0 -6.481308 1.449966 0.842967 19 1 0 -3.713998 0.394672 -1.723380 20 1 0 -4.863384 -1.900999 -0.374735 21 1 0 -4.921528 1.274414 1.861328 22 8 0 -5.597366 -0.436500 0.885057 23 8 0 -4.679751 1.411644 -0.203651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464557 0.000000 3 C 2.439062 1.342308 0.000000 4 C 1.342514 2.438828 2.838990 0.000000 5 H 1.086866 2.184426 3.383573 2.132585 0.000000 6 H 2.184321 1.086872 2.132167 3.383735 2.458074 7 H 3.446589 2.132835 1.087146 3.923855 4.303003 8 H 2.132165 3.445887 3.923901 1.087031 2.506934 9 C 2.487427 2.882317 2.542622 1.500607 3.491999 10 H 3.330623 3.860415 3.450070 2.152965 4.240085 11 H 3.048667 3.378234 3.032888 2.128757 4.000767 12 C 2.883085 2.488182 1.501944 2.542353 3.956268 13 H 3.858113 3.328094 2.152376 3.447382 4.941905 14 H 3.383952 3.051197 2.127243 3.037537 4.371509 15 C 5.413790 4.966948 4.127920 4.973761 6.386828 16 C 4.241120 3.981823 3.772777 4.105966 4.976775 17 C 4.756886 4.072355 3.665203 4.863624 5.518105 18 H 6.457313 6.057196 5.219503 5.944274 7.413185 19 H 3.974779 4.014492 4.140125 3.866161 4.535245 20 H 5.086681 4.213592 3.934295 5.446603 5.735188 21 H 5.158756 4.697038 3.674127 4.633602 6.204825 22 O 5.466276 4.697519 3.898785 5.382935 6.372064 23 O 4.673228 4.561912 4.073556 4.146404 5.546244 6 7 8 9 10 6 H 0.000000 7 H 2.507601 0.000000 8 H 4.302376 5.009267 0.000000 9 C 3.956089 3.494365 2.201272 0.000000 10 H 4.944230 4.340726 2.435345 1.106547 0.000000 11 H 4.366415 3.864752 2.663162 1.117024 1.774434 12 C 3.492738 2.201996 3.494622 1.540331 2.176747 13 H 4.237766 2.434092 4.338699 2.175134 2.647410 14 H 4.001832 2.659554 3.871710 2.182198 2.371719 15 C 5.652091 4.207735 5.675379 3.839900 4.375878 16 C 4.462902 4.111563 4.753789 3.647972 4.534083 17 C 4.368107 3.634700 5.683894 4.317747 5.250731 18 H 6.724533 5.252585 6.558616 4.780743 5.187687 19 H 4.443479 4.655597 4.348385 3.764035 4.655018 20 H 4.243310 3.710928 6.317280 5.072370 6.070745 21 H 5.493863 3.767766 5.373255 3.314371 3.711535 22 O 5.137059 3.684787 6.234136 4.470446 5.227405 23 O 5.277683 4.471083 4.693529 3.275767 3.893600 11 12 13 14 15 11 H 0.000000 12 C 2.181346 0.000000 13 H 2.362344 1.109275 0.000000 14 H 3.058365 1.111592 1.774484 0.000000 15 C 3.053356 3.647335 2.821779 4.562766 0.000000 16 C 2.787047 3.862936 3.642550 4.972372 2.290942 17 C 3.653399 4.037964 3.662277 5.097744 2.289699 18 H 3.921783 4.673645 3.785442 5.529379 1.096950 19 H 2.919904 4.291298 4.304396 5.384978 3.262902 20 H 4.538049 4.632564 4.346226 5.639349 3.261052 21 H 2.770438 2.920023 1.945578 3.687995 1.100555 22 O 3.839878 3.944527 3.217119 4.887634 1.457321 23 O 2.250475 3.627875 3.177699 4.658313 1.458545 16 17 18 19 20 16 C 0.000000 17 C 1.344825 0.000000 18 H 3.009465 3.008490 0.000000 19 H 1.068628 2.245746 3.918901 0.000000 20 H 2.244888 1.068161 3.915282 2.900006 0.000000 21 H 2.983281 2.982225 1.871040 3.883581 3.884147 22 O 2.260919 1.404346 2.083717 3.322929 2.066533 23 O 1.405267 2.260572 2.083863 2.067967 3.322137 21 22 23 21 H 0.000000 22 O 2.082568 0.000000 23 O 2.083609 2.333011 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.684799 0.426063 -0.842541 2 6 0 -2.026713 1.406773 0.023517 3 6 0 -1.282672 1.007041 1.066785 4 6 0 -2.391931 -0.880171 -0.740931 5 1 0 -3.412543 0.806285 -1.554648 6 1 0 -2.171561 2.455998 -0.220280 7 1 0 -0.783217 1.709096 1.729772 8 1 0 -2.859013 -1.631947 -1.372045 9 6 0 -1.364036 -1.391039 0.225643 10 1 0 -1.650775 -2.391604 0.601274 11 1 0 -0.408355 -1.536967 -0.333929 12 6 0 -1.118050 -0.444511 1.415684 13 1 0 -0.102851 -0.626067 1.824218 14 1 0 -1.827638 -0.683576 2.237249 15 6 0 2.410356 -0.762882 0.548478 16 6 0 1.523117 0.210158 -1.326199 17 6 0 1.999432 1.201997 -0.552937 18 1 0 3.404065 -1.227177 0.532020 19 1 0 1.015573 0.129309 -2.263124 20 1 0 2.050521 2.267889 -0.600176 21 1 0 1.733585 -1.070309 1.360076 22 8 0 2.576587 0.683280 0.617538 23 8 0 1.751412 -1.038467 -0.723213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583472 0.6890223 0.6597251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4971680818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 0.000083 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187801295E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 0.9984 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 0.000000604 -0.000002139 -0.000000385 2 6 -0.000003961 -0.000001796 0.000001102 3 6 -0.000000472 0.000006124 -0.000000312 4 6 -0.000000461 0.000002169 -0.000000194 5 1 0.000000225 -0.000000141 0.000000030 6 1 0.000000163 -0.000000323 0.000000375 7 1 0.000002856 -0.000001110 -0.000001573 8 1 0.000000083 0.000000197 0.000000042 9 6 -0.000000004 0.000000005 0.000000333 10 1 0.000000062 0.000000081 0.000000300 11 1 0.000000402 0.000001008 -0.000000087 12 6 0.000003327 -0.000000591 -0.000002866 13 1 -0.000003237 -0.000002550 0.000004590 14 1 -0.000000427 -0.000000388 0.000000608 15 6 -0.000002424 -0.000004682 -0.000003668 16 6 0.000000478 -0.000007818 -0.000006856 17 6 -0.000006321 0.000022699 0.000012620 18 1 -0.000001075 -0.000000824 0.000000034 19 1 0.000000835 0.000000160 -0.000000206 20 1 0.000003196 -0.000004163 -0.000002766 21 1 0.000004234 0.000000912 -0.000000627 22 8 -0.000001719 -0.000005667 -0.000000691 23 8 0.000003635 -0.000001163 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022699 RMS 0.000004013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007628 RMS 0.000001718 Search for a saddle point. Step number 81 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00090 0.00005 0.00007 0.00037 0.00097 Eigenvalues --- 0.00527 0.00633 0.00752 0.00876 0.00938 Eigenvalues --- 0.01473 0.01572 0.01674 0.01860 0.02147 Eigenvalues --- 0.02433 0.02530 0.02718 0.03033 0.03326 Eigenvalues --- 0.03375 0.03701 0.03956 0.04738 0.05521 Eigenvalues --- 0.05656 0.05796 0.06321 0.07153 0.07701 Eigenvalues --- 0.08167 0.08710 0.09723 0.10435 0.10703 Eigenvalues --- 0.10978 0.12962 0.14313 0.14951 0.20720 Eigenvalues --- 0.22495 0.23247 0.23568 0.23948 0.24280 Eigenvalues --- 0.24735 0.24967 0.25255 0.25683 0.26465 Eigenvalues --- 0.27298 0.27380 0.28053 0.31452 0.31678 Eigenvalues --- 0.32794 0.34830 0.38355 0.39707 0.41992 Eigenvalues --- 0.64200 0.64964 0.71271 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.84967 0.20751 0.16770 0.15725 -0.15634 A40 D66 D65 R12 R8 1 -0.15157 0.14878 0.13833 0.10962 0.06260 RFO step: Lambda0=3.618443837D-10 Lambda=-1.18974646D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053015 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 0.00000 0.00000 2.76761 R2 2.53698 0.00000 0.00000 0.00001 0.00001 2.53699 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53659 0.00000 0.00000 0.00000 0.00000 2.53659 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05441 0.00000 0.00000 -0.00001 -0.00001 2.05440 R7 2.83826 0.00000 0.00000 -0.00004 -0.00004 2.83822 R8 6.92623 0.00000 0.00000 0.00008 0.00008 6.92631 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83574 0.00000 0.00000 0.00001 0.00001 2.83574 R11 6.86859 0.00000 0.00000 -0.00008 -0.00008 6.86851 R12 7.01264 0.00000 0.00000 -0.00083 -0.00083 7.01181 R13 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 R14 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 R15 2.91080 0.00000 0.00000 0.00000 0.00000 2.91080 R16 2.09623 0.00000 0.00000 0.00002 0.00002 2.09625 R17 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061 R18 3.67661 0.00000 0.00000 -0.00097 -0.00097 3.67564 R19 2.07294 0.00000 0.00000 0.00000 0.00000 2.07293 R20 2.07975 0.00000 0.00000 0.00003 0.00003 2.07978 R21 2.75394 0.00000 0.00000 0.00002 0.00002 2.75396 R22 2.75625 0.00000 0.00000 0.00001 0.00001 2.75626 R23 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R24 2.01941 0.00000 0.00000 0.00000 0.00000 2.01941 R25 2.65557 0.00000 0.00000 0.00001 0.00001 2.65558 R26 2.01853 0.00000 0.00000 0.00004 0.00004 2.01857 R27 2.65383 -0.00001 0.00000 -0.00004 -0.00004 2.65379 A1 2.10453 0.00000 0.00000 0.00000 0.00000 2.10453 A2 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A3 2.13653 0.00000 0.00000 0.00000 0.00000 2.13653 A4 2.10512 0.00000 0.00000 -0.00001 -0.00001 2.10511 A5 2.04194 0.00000 0.00000 0.00001 0.00001 2.04195 A6 2.13612 0.00000 0.00000 0.00001 0.00001 2.13613 A7 2.13687 0.00000 0.00000 -0.00006 -0.00006 2.13681 A8 2.12834 0.00000 0.00000 0.00003 0.00003 2.12837 A9 1.70828 0.00000 0.00000 0.00038 0.00038 1.70866 A10 2.01761 0.00000 0.00000 0.00003 0.00003 2.01764 A11 1.62674 0.00000 0.00000 -0.00030 -0.00030 1.62644 A12 2.13556 0.00000 0.00000 0.00000 0.00000 2.13556 A13 2.12871 0.00000 0.00000 0.00001 0.00001 2.12872 A14 2.01845 0.00000 0.00000 0.00000 0.00000 2.01845 A15 1.63601 0.00000 0.00000 0.00024 0.00024 1.63625 A16 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A17 1.88373 0.00000 0.00000 -0.00003 -0.00003 1.88370 A18 1.97995 0.00000 0.00000 0.00000 0.00000 1.97995 A19 1.84796 0.00000 0.00000 0.00001 0.00001 1.84797 A20 1.91215 0.00000 0.00000 -0.00001 -0.00001 1.91214 A21 1.90782 0.00000 0.00000 0.00003 0.00003 1.90784 A22 1.97894 0.00000 0.00000 0.00000 0.00000 1.97894 A23 1.92202 0.00000 0.00000 -0.00002 -0.00002 1.92199 A24 1.88554 0.00000 0.00000 0.00000 0.00000 1.88554 A25 1.90722 0.00000 0.00000 0.00006 0.00006 1.90728 A26 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A27 1.85128 0.00000 0.00000 -0.00004 -0.00004 1.85124 A28 2.52071 0.00000 0.00000 -0.00051 -0.00051 2.52019 A29 2.03744 0.00000 0.00000 0.00004 0.00004 2.03748 A30 1.89378 0.00000 0.00000 -0.00002 -0.00002 1.89377 A31 1.89253 0.00000 0.00000 0.00003 0.00003 1.89255 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88851 A33 1.88849 0.00000 0.00000 -0.00006 -0.00006 1.88842 A34 1.85495 0.00000 0.00000 0.00002 0.00002 1.85497 A35 2.38641 0.00000 0.00000 0.00003 0.00003 2.38643 A36 1.92949 0.00000 0.00000 -0.00004 -0.00004 1.92945 A37 1.96724 0.00000 0.00000 0.00001 0.00001 1.96725 A38 1.46832 0.00000 0.00000 0.00033 0.00032 1.46865 A39 1.68651 0.00000 0.00000 -0.00023 -0.00023 1.68628 A40 1.55085 0.00000 0.00000 -0.00011 -0.00011 1.55073 A41 1.76487 0.00000 0.00000 0.00035 0.00035 1.76522 A42 1.41287 0.00000 0.00000 0.00009 0.00009 1.41296 A43 2.38542 -0.00001 0.00000 -0.00013 -0.00013 2.38529 A44 1.93091 0.00001 0.00000 0.00007 0.00007 1.93098 A45 1.96685 0.00000 0.00000 0.00006 0.00006 1.96692 A46 2.33586 0.00000 0.00000 0.00008 0.00008 2.33594 A47 1.85476 -0.00001 0.00000 -0.00005 -0.00005 1.85471 A48 1.85421 0.00000 0.00000 0.00000 0.00000 1.85420 D1 -0.18269 0.00000 0.00000 0.00002 0.00002 -0.18267 D2 2.95925 0.00000 0.00000 0.00004 0.00004 2.95929 D3 2.95395 0.00000 0.00000 0.00002 0.00002 2.95397 D4 -0.18729 0.00000 0.00000 0.00004 0.00004 -0.18726 D5 -3.13617 0.00000 0.00000 0.00000 0.00000 -3.13617 D6 -0.02847 0.00000 0.00000 -0.00001 -0.00001 -0.02848 D7 0.01065 0.00000 0.00000 0.00000 0.00000 0.01065 D8 3.11835 0.00000 0.00000 -0.00001 -0.00001 3.11834 D9 -3.13910 0.00000 0.00000 0.00003 0.00003 -3.13907 D10 -0.02770 0.00000 0.00000 0.00000 0.00000 -0.02770 D11 1.69649 0.00000 0.00000 -0.00011 -0.00011 1.69638 D12 0.00213 0.00000 0.00000 0.00001 0.00001 0.00214 D13 3.11353 0.00000 0.00000 -0.00002 -0.00002 3.11351 D14 -1.44547 0.00000 0.00000 -0.00013 -0.00013 -1.44560 D15 -1.39837 0.00000 0.00000 -0.00050 -0.00051 -1.39887 D16 1.77163 0.00000 0.00000 -0.00047 -0.00047 1.77116 D17 0.40450 0.00000 0.00000 -0.00003 -0.00003 0.40448 D18 2.54750 0.00000 0.00000 0.00003 0.00003 2.54753 D19 -1.72113 0.00000 0.00000 -0.00002 -0.00002 -1.72115 D20 -2.76535 0.00000 0.00000 -0.00006 -0.00006 -2.76540 D21 -0.62235 0.00000 0.00000 0.00000 0.00000 -0.62235 D22 1.39220 0.00000 0.00000 -0.00006 -0.00006 1.39215 D23 -1.36427 0.00000 0.00000 -0.00029 -0.00029 -1.36456 D24 0.77873 0.00000 0.00000 -0.00023 -0.00023 0.77849 D25 2.79328 0.00000 0.00000 -0.00029 -0.00029 2.79299 D26 -1.14214 0.00000 0.00000 0.00070 0.00070 -1.14144 D27 1.23864 0.00000 0.00000 0.00059 0.00059 1.23923 D28 -3.07731 0.00000 0.00000 0.00064 0.00064 -3.07667 D29 1.00234 0.00001 0.00000 0.00073 0.00073 1.00307 D30 -2.90007 0.00000 0.00000 0.00063 0.00063 -2.89944 D31 -0.93283 0.00000 0.00000 0.00067 0.00067 -0.93216 D32 2.55972 0.00000 0.00000 -0.00003 -0.00003 2.55969 D33 -1.71107 0.00000 0.00000 -0.00004 -0.00004 -1.71111 D34 0.40556 0.00000 0.00000 -0.00002 -0.00002 0.40553 D35 -0.61363 0.00000 0.00000 -0.00004 -0.00004 -0.61367 D36 1.39876 0.00000 0.00000 -0.00005 -0.00005 1.39871 D37 -2.76780 0.00000 0.00000 -0.00003 -0.00003 -2.76783 D38 2.26115 0.00000 0.00000 0.00064 0.00064 2.26178 D39 -0.56411 0.00000 0.00000 0.00004 0.00004 -0.56407 D40 -2.71526 0.00000 0.00000 0.00003 0.00003 -2.71523 D41 1.54531 0.00000 0.00000 0.00004 0.00004 1.54535 D42 -2.72655 0.00000 0.00000 0.00005 0.00005 -2.72650 D43 1.40549 0.00000 0.00000 0.00004 0.00004 1.40552 D44 -0.61713 0.00000 0.00000 0.00005 0.00005 -0.61708 D45 1.53895 0.00000 0.00000 0.00003 0.00003 1.53897 D46 -0.61220 0.00000 0.00000 0.00001 0.00001 -0.61219 D47 -2.63482 0.00000 0.00000 0.00003 0.00003 -2.63480 D48 -1.55044 0.00000 0.00000 -0.00188 -0.00188 -1.55232 D49 0.63413 0.00000 0.00000 -0.00186 -0.00186 0.63227 D50 2.69668 0.00000 0.00000 -0.00185 -0.00185 2.69483 D51 0.71143 0.00000 0.00000 0.00353 0.00353 0.71496 D52 -3.10171 0.00000 0.00000 -0.00171 -0.00171 -3.10342 D53 1.04050 0.00000 0.00000 -0.00171 -0.00171 1.03879 D54 -0.96242 0.00000 0.00000 -0.00170 -0.00170 -0.96412 D55 2.05929 0.00000 0.00000 0.00003 0.00003 2.05932 D56 -1.99768 0.00000 0.00000 0.00006 0.00006 -1.99762 D57 0.02717 0.00000 0.00000 -0.00001 -0.00001 0.02716 D58 -2.06045 0.00000 0.00000 0.00003 0.00003 -2.06042 D59 1.99738 0.00000 0.00000 0.00001 0.00001 1.99739 D60 -0.02749 0.00000 0.00000 0.00004 0.00004 -0.02745 D61 1.61864 0.00000 0.00000 0.00000 0.00000 1.61864 D62 1.65587 0.00000 0.00000 -0.00024 -0.00024 1.65563 D63 -0.01232 0.00000 0.00000 -0.00001 -0.00001 -0.01233 D64 3.12925 0.00000 0.00000 0.00000 0.00000 3.12925 D65 -1.51118 0.00000 0.00000 0.00006 0.00006 -1.51112 D66 -1.47395 0.00000 0.00000 -0.00018 -0.00018 -1.47413 D67 3.14105 0.00000 0.00000 0.00004 0.00004 3.14110 D68 -0.00057 0.00000 0.00000 0.00005 0.00005 -0.00051 D69 0.01795 0.00000 0.00000 -0.00006 -0.00006 0.01789 D70 -3.11490 0.00000 0.00000 -0.00001 -0.00001 -3.11491 D71 1.43661 0.00000 0.00000 0.00027 0.00027 1.43689 D72 1.70298 0.00000 0.00000 0.00038 0.00038 1.70335 D73 -0.01707 0.00000 0.00000 -0.00003 -0.00003 -0.01710 D74 3.12450 0.00000 0.00000 -0.00002 -0.00002 3.12448 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001817 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-5.769471D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209325 0.090272 0.127355 2 6 0 -0.931004 -0.976420 0.824687 3 6 0 -1.813734 -0.684759 1.792938 4 6 0 -0.563252 1.374843 0.291577 5 1 0 0.615397 -0.209391 -0.513982 6 1 0 -0.716211 -1.997649 0.520968 7 1 0 -2.363759 -1.452729 2.331056 8 1 0 -0.051175 2.188777 -0.215300 9 6 0 -1.722243 1.775229 1.156601 10 1 0 -1.523531 2.749725 1.641697 11 1 0 -2.606061 1.938547 0.493325 12 6 0 -2.076871 0.728119 2.229177 13 1 0 -3.141222 0.846220 2.518538 14 1 0 -1.484570 0.919903 3.150070 15 6 0 -5.479642 1.015268 0.949076 16 6 0 -4.330654 0.222901 -0.867627 17 6 0 -4.860205 -0.841461 -0.238931 18 1 0 -6.480889 1.450629 0.842953 19 1 0 -3.714732 0.393784 -1.724015 20 1 0 -4.863790 -1.901082 -0.373857 21 1 0 -4.920667 1.275375 1.860751 22 8 0 -5.597176 -0.435929 0.885587 23 8 0 -4.679725 1.411603 -0.204362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464557 0.000000 3 C 2.439051 1.342307 0.000000 4 C 1.342518 2.438829 2.838969 0.000000 5 H 1.086866 2.184428 3.383568 2.132589 0.000000 6 H 2.184326 1.086872 2.132169 3.383743 2.458082 7 H 3.446555 2.132792 1.087141 3.923832 4.302964 8 H 2.132169 3.445888 3.923881 1.087031 2.506938 9 C 2.487438 2.882325 2.542604 1.500612 3.492009 10 H 3.330625 3.860409 3.450040 2.152966 4.240087 11 H 3.048672 3.378262 3.032905 2.128740 4.000763 12 C 2.883095 2.488184 1.501923 2.542359 3.956280 13 H 3.858139 3.328094 2.152351 3.447423 4.941931 14 H 3.383984 3.051210 2.127227 3.037561 4.371549 15 C 5.413602 4.967132 4.128084 4.973176 6.386691 16 C 4.241808 3.982451 3.773240 4.106584 4.977485 17 C 4.757413 4.072851 3.665247 4.863871 5.518820 18 H 6.457180 6.057402 5.219645 5.943751 7.413111 19 H 3.975874 4.015282 4.140774 3.867416 4.536300 20 H 5.087313 4.214062 3.934118 5.446936 5.736109 21 H 5.158089 4.696959 3.674202 4.632415 6.204184 22 O 5.466328 4.697765 3.898671 5.382576 6.372297 23 O 4.673375 4.562292 4.074046 4.146403 5.546333 6 7 8 9 10 6 H 0.000000 7 H 2.507544 0.000000 8 H 4.302386 5.009245 0.000000 9 C 3.956102 3.494367 2.201273 0.000000 10 H 4.944226 4.340716 2.435352 1.106548 0.000000 11 H 4.366457 3.864805 2.663120 1.117024 1.774441 12 C 3.492734 2.201995 3.494629 1.540331 2.176742 13 H 4.237754 2.434083 4.338747 2.175186 2.647472 14 H 4.001833 2.659537 3.871741 2.182198 2.371699 15 C 5.652542 4.208278 5.674605 3.839096 4.374800 16 C 4.463545 4.111932 4.754380 3.648428 4.534477 17 C 4.368856 3.634656 5.684159 4.317567 5.250407 18 H 6.725014 5.253065 6.557895 4.780006 5.186621 19 H 4.444101 4.656001 4.349697 3.765150 4.656162 20 H 4.244108 3.710490 6.317701 5.072168 6.070404 21 H 5.494103 3.768490 5.371801 3.312944 3.709747 22 O 5.137678 3.684868 6.233712 4.469651 5.226345 23 O 5.278120 4.471738 4.693357 3.275843 3.893593 11 12 13 14 15 11 H 0.000000 12 C 2.181367 0.000000 13 H 2.362428 1.109288 0.000000 14 H 3.058377 1.111595 1.774473 0.000000 15 C 3.052477 3.646912 2.821347 4.562243 0.000000 16 C 2.787445 3.863286 3.642717 4.972714 2.290945 17 C 3.653191 4.037585 3.661531 5.097317 2.289652 18 H 3.921045 4.673223 3.785006 5.528802 1.096949 19 H 2.920966 4.292098 4.304982 5.385826 3.262907 20 H 4.537852 4.631999 4.345212 5.638718 3.261062 21 H 2.768944 2.919316 1.945067 3.687203 1.100572 22 O 3.839111 3.943703 3.215921 4.886685 1.457333 23 O 2.250449 3.628239 3.178181 4.658647 1.458549 16 17 18 19 20 16 C 0.000000 17 C 1.344823 0.000000 18 H 3.009470 3.008449 0.000000 19 H 1.068626 2.245755 3.918912 0.000000 20 H 2.244849 1.068183 3.915303 2.899944 0.000000 21 H 2.983264 2.982166 1.871074 3.883559 3.884146 22 O 2.260950 1.404323 2.083715 3.322957 2.066574 23 O 1.405270 2.260545 2.083886 2.067973 3.322122 21 22 23 21 H 0.000000 22 O 2.082588 0.000000 23 O 2.083579 2.333041 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.685017 0.425206 -0.842783 2 6 0 -2.027191 1.406611 0.022686 3 6 0 -1.282968 1.007682 1.066130 4 6 0 -2.391743 -0.880883 -0.740438 5 1 0 -3.412909 0.804798 -1.555076 6 1 0 -2.172392 2.455655 -0.221676 7 1 0 -0.783742 1.710306 1.728677 8 1 0 -2.858620 -1.633164 -1.371102 9 6 0 -1.363642 -1.390890 0.226380 10 1 0 -1.650079 -2.391312 0.602620 11 1 0 -0.407970 -1.536878 -0.333193 12 6 0 -1.117857 -0.443595 1.415850 13 1 0 -0.102568 -0.624558 1.824460 14 1 0 -1.827302 -0.682412 2.237615 15 6 0 2.410017 -0.762947 0.548620 16 6 0 1.523640 0.210187 -1.326420 17 6 0 1.999594 1.201953 -0.552846 18 1 0 3.403736 -1.227233 0.532604 19 1 0 1.016524 0.129396 -2.263579 20 1 0 2.050639 2.267870 -0.600086 21 1 0 1.732822 -1.070415 1.359872 22 8 0 2.576230 0.683221 0.617850 23 8 0 1.751629 -1.038470 -0.723377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8582983 0.6890101 0.6597201 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.4966349227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000027 -0.000039 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187845396E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 0.9984 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 -0.000000923 0.000002737 -0.000000268 2 6 0.000000788 0.000002353 -0.000002267 3 6 0.000003007 -0.000009255 -0.000002354 4 6 0.000000457 -0.000002597 0.000000619 5 1 -0.000000076 0.000000212 0.000000139 6 1 -0.000000306 0.000000318 -0.000000148 7 1 -0.000002525 -0.000001102 0.000002675 8 1 0.000000036 -0.000000133 0.000000223 9 6 -0.000000225 -0.000000108 -0.000000274 10 1 0.000000024 0.000000005 -0.000000467 11 1 -0.000000207 0.000000049 -0.000000002 12 6 -0.000000292 0.000006498 0.000002547 13 1 -0.000000824 0.000001579 -0.000000270 14 1 0.000000350 0.000000059 0.000000142 15 6 0.000001826 -0.000002175 0.000002245 16 6 -0.000000026 0.000000543 0.000002879 17 6 0.000001604 -0.000007103 -0.000005612 18 1 0.000000606 0.000000169 -0.000000119 19 1 -0.000000110 -0.000000198 -0.000000214 20 1 -0.000001190 0.000004060 0.000003561 21 1 -0.000001618 -0.000001976 -0.000001407 22 8 0.000001331 0.000006008 -0.000001484 23 8 -0.000001705 0.000000057 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009255 RMS 0.000002358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006659 RMS 0.000001027 Search for a saddle point. Step number 82 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00093 0.00003 0.00007 0.00039 0.00099 Eigenvalues --- 0.00514 0.00591 0.00751 0.00875 0.00937 Eigenvalues --- 0.01472 0.01570 0.01674 0.01860 0.02147 Eigenvalues --- 0.02433 0.02532 0.02721 0.03027 0.03326 Eigenvalues --- 0.03373 0.03700 0.03956 0.04739 0.05520 Eigenvalues --- 0.05661 0.05795 0.06322 0.07152 0.07701 Eigenvalues --- 0.08167 0.08710 0.09721 0.10435 0.10703 Eigenvalues --- 0.10978 0.12957 0.14313 0.14950 0.20714 Eigenvalues --- 0.22494 0.23247 0.23568 0.23948 0.24279 Eigenvalues --- 0.24735 0.24966 0.25254 0.25682 0.26465 Eigenvalues --- 0.27297 0.27380 0.28053 0.31452 0.31678 Eigenvalues --- 0.32790 0.34827 0.38352 0.39705 0.41992 Eigenvalues --- 0.64199 0.64963 0.71270 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.85313 0.21062 0.16551 0.15678 -0.15377 A40 D66 D65 R12 A39 1 -0.15050 0.14711 0.13839 0.11761 0.06647 RFO step: Lambda0=2.932433392D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039147 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 0.00000 0.00000 2.76761 R2 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53659 0.00000 0.00000 0.00000 0.00000 2.53660 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R7 2.83822 0.00001 0.00000 0.00002 0.00002 2.83824 R8 6.92631 0.00000 0.00000 -0.00099 -0.00099 6.92532 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83574 0.00000 0.00000 0.00000 0.00000 2.83574 R11 6.86851 0.00000 0.00000 -0.00098 -0.00098 6.86753 R12 7.01181 0.00000 0.00000 -0.00067 -0.00067 7.01114 R13 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 R14 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 R15 2.91080 0.00000 0.00000 0.00000 0.00000 2.91080 R16 2.09625 0.00000 0.00000 -0.00001 -0.00001 2.09624 R17 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 R18 3.67564 0.00000 0.00000 0.00047 0.00047 3.67611 R19 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R20 2.07978 0.00000 0.00000 -0.00001 -0.00001 2.07977 R21 2.75396 0.00000 0.00000 -0.00001 -0.00001 2.75395 R22 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R23 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R24 2.01941 0.00000 0.00000 0.00000 0.00000 2.01941 R25 2.65558 0.00000 0.00000 0.00000 0.00000 2.65557 R26 2.01857 0.00000 0.00000 -0.00001 -0.00001 2.01856 R27 2.65379 0.00000 0.00000 0.00001 0.00001 2.65380 A1 2.10453 0.00000 0.00000 0.00000 0.00000 2.10453 A2 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A3 2.13653 0.00000 0.00000 0.00000 0.00000 2.13654 A4 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A5 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 A6 2.13613 0.00000 0.00000 0.00000 0.00000 2.13613 A7 2.13681 0.00000 0.00000 0.00003 0.00003 2.13684 A8 2.12837 0.00000 0.00000 -0.00003 -0.00003 2.12834 A9 1.70866 0.00000 0.00000 -0.00045 -0.00045 1.70821 A10 2.01764 0.00000 0.00000 0.00000 0.00000 2.01764 A11 1.62644 0.00000 0.00000 0.00049 0.00049 1.62693 A12 2.13556 0.00000 0.00000 0.00001 0.00001 2.13557 A13 2.12872 0.00000 0.00000 -0.00001 -0.00001 2.12871 A14 2.01845 0.00000 0.00000 0.00001 0.00001 2.01845 A15 1.63625 0.00000 0.00000 -0.00008 -0.00008 1.63617 A16 1.92729 0.00000 0.00000 0.00001 0.00001 1.92730 A17 1.88370 0.00000 0.00000 0.00000 0.00000 1.88370 A18 1.97995 0.00000 0.00000 -0.00002 -0.00002 1.97993 A19 1.84797 0.00000 0.00000 0.00001 0.00001 1.84797 A20 1.91214 0.00000 0.00000 0.00001 0.00001 1.91215 A21 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A22 1.97894 0.00000 0.00000 -0.00002 -0.00002 1.97892 A23 1.92199 0.00000 0.00000 0.00002 0.00002 1.92201 A24 1.88554 0.00000 0.00000 0.00000 0.00000 1.88554 A25 1.90728 0.00000 0.00000 0.00000 0.00000 1.90727 A26 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A27 1.85124 0.00000 0.00000 0.00001 0.00001 1.85125 A28 2.52019 0.00000 0.00000 -0.00033 -0.00033 2.51986 A29 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 A30 1.89377 0.00000 0.00000 0.00000 0.00000 1.89377 A31 1.89255 0.00000 0.00000 -0.00001 -0.00001 1.89254 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88851 A33 1.88842 0.00000 0.00000 0.00001 0.00001 1.88844 A34 1.85497 0.00000 0.00000 0.00000 0.00000 1.85497 A35 2.38643 0.00000 0.00000 -0.00001 -0.00001 2.38643 A36 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A37 1.96725 0.00000 0.00000 0.00000 0.00000 1.96725 A38 1.46865 0.00000 0.00000 -0.00002 -0.00002 1.46863 A39 1.68628 0.00000 0.00000 0.00009 0.00009 1.68636 A40 1.55073 0.00000 0.00000 -0.00008 -0.00008 1.55065 A41 1.76522 0.00000 0.00000 0.00001 0.00001 1.76523 A42 1.41296 0.00000 0.00000 -0.00020 -0.00020 1.41276 A43 2.38529 0.00000 0.00000 0.00004 0.00004 2.38533 A44 1.93098 0.00000 0.00000 -0.00001 -0.00001 1.93096 A45 1.96692 0.00000 0.00000 -0.00003 -0.00003 1.96689 A46 2.33594 0.00000 0.00000 0.00032 0.00032 2.33626 A47 1.85471 0.00000 0.00000 0.00001 0.00001 1.85472 A48 1.85420 0.00000 0.00000 0.00000 0.00000 1.85420 D1 -0.18267 0.00000 0.00000 -0.00005 -0.00005 -0.18272 D2 2.95929 0.00000 0.00000 -0.00007 -0.00007 2.95922 D3 2.95397 0.00000 0.00000 -0.00005 -0.00005 2.95392 D4 -0.18726 0.00000 0.00000 -0.00006 -0.00006 -0.18732 D5 -3.13617 0.00000 0.00000 0.00001 0.00001 -3.13616 D6 -0.02848 0.00000 0.00000 0.00000 0.00000 -0.02847 D7 0.01065 0.00000 0.00000 0.00000 0.00000 0.01065 D8 3.11834 0.00000 0.00000 0.00000 0.00000 3.11834 D9 -3.13907 0.00000 0.00000 -0.00003 -0.00003 -3.13910 D10 -0.02770 0.00000 0.00000 -0.00002 -0.00002 -0.02772 D11 1.69638 0.00000 0.00000 0.00027 0.00027 1.69665 D12 0.00214 0.00000 0.00000 -0.00002 -0.00002 0.00212 D13 3.11351 0.00000 0.00000 -0.00001 -0.00001 3.11350 D14 -1.44560 0.00000 0.00000 0.00028 0.00028 -1.44532 D15 -1.39887 0.00000 0.00000 0.00063 0.00063 -1.39824 D16 1.77116 0.00000 0.00000 0.00062 0.00062 1.77178 D17 0.40448 0.00000 0.00000 0.00013 0.00013 0.40461 D18 2.54753 0.00000 0.00000 0.00012 0.00012 2.54766 D19 -1.72115 0.00000 0.00000 0.00014 0.00014 -1.72101 D20 -2.76540 0.00000 0.00000 0.00014 0.00014 -2.76526 D21 -0.62235 0.00000 0.00000 0.00013 0.00013 -0.62222 D22 1.39215 0.00000 0.00000 0.00015 0.00015 1.39230 D23 -1.36456 0.00000 0.00000 0.00036 0.00036 -1.36420 D24 0.77849 0.00000 0.00000 0.00035 0.00035 0.77884 D25 2.79299 0.00000 0.00000 0.00037 0.00037 2.79336 D26 -1.14144 0.00000 0.00000 -0.00030 -0.00030 -1.14174 D27 1.23923 0.00000 0.00000 -0.00026 -0.00026 1.23897 D28 -3.07667 0.00000 0.00000 -0.00030 -0.00030 -3.07696 D29 1.00307 0.00000 0.00000 -0.00030 -0.00030 1.00277 D30 -2.89944 0.00000 0.00000 -0.00026 -0.00026 -2.89970 D31 -0.93216 0.00000 0.00000 -0.00030 -0.00030 -0.93245 D32 2.55969 0.00000 0.00000 0.00011 0.00011 2.55980 D33 -1.71111 0.00000 0.00000 0.00012 0.00012 -1.71099 D34 0.40553 0.00000 0.00000 0.00011 0.00011 0.40564 D35 -0.61367 0.00000 0.00000 0.00011 0.00011 -0.61357 D36 1.39871 0.00000 0.00000 0.00012 0.00012 1.39884 D37 -2.76783 0.00000 0.00000 0.00011 0.00011 -2.76772 D38 2.26178 0.00000 0.00000 -0.00032 -0.00032 2.26146 D39 -0.56407 0.00000 0.00000 -0.00017 -0.00017 -0.56424 D40 -2.71523 0.00000 0.00000 -0.00018 -0.00018 -2.71541 D41 1.54535 0.00000 0.00000 -0.00018 -0.00018 1.54517 D42 -2.72650 0.00000 0.00000 -0.00017 -0.00017 -2.72667 D43 1.40552 0.00000 0.00000 -0.00018 -0.00018 1.40534 D44 -0.61708 0.00000 0.00000 -0.00019 -0.00019 -0.61727 D45 1.53897 0.00000 0.00000 -0.00018 -0.00018 1.53879 D46 -0.61219 0.00000 0.00000 -0.00019 -0.00019 -0.61238 D47 -2.63480 0.00000 0.00000 -0.00020 -0.00020 -2.63499 D48 -1.55232 0.00000 0.00000 0.00150 0.00150 -1.55082 D49 0.63227 0.00000 0.00000 0.00149 0.00149 0.63376 D50 2.69483 0.00000 0.00000 0.00149 0.00149 2.69632 D51 0.71496 0.00000 0.00000 -0.00188 -0.00188 0.71307 D52 -3.10342 0.00000 0.00000 0.00048 0.00048 -3.10294 D53 1.03879 0.00000 0.00000 0.00048 0.00048 1.03927 D54 -0.96412 0.00000 0.00000 0.00047 0.00047 -0.96365 D55 2.05932 0.00000 0.00000 -0.00001 -0.00001 2.05931 D56 -1.99762 0.00000 0.00000 -0.00001 -0.00001 -1.99764 D57 0.02716 0.00000 0.00000 0.00000 0.00000 0.02717 D58 -2.06042 0.00000 0.00000 -0.00001 -0.00001 -2.06043 D59 1.99739 0.00000 0.00000 0.00000 0.00000 1.99739 D60 -0.02745 0.00000 0.00000 -0.00001 -0.00001 -0.02746 D61 1.61864 0.00000 0.00000 0.00007 0.00007 1.61872 D62 1.65563 0.00000 0.00000 0.00019 0.00019 1.65583 D63 -0.01233 0.00000 0.00000 -0.00003 -0.00003 -0.01236 D64 3.12925 0.00000 0.00000 -0.00002 -0.00002 3.12923 D65 -1.51112 0.00000 0.00000 0.00008 0.00008 -1.51104 D66 -1.47413 0.00000 0.00000 0.00020 0.00020 -1.47393 D67 3.14110 0.00000 0.00000 -0.00003 -0.00003 3.14107 D68 -0.00051 0.00000 0.00000 -0.00002 -0.00002 -0.00053 D69 0.01789 0.00000 0.00000 0.00002 0.00002 0.01791 D70 -3.11491 0.00000 0.00000 0.00002 0.00002 -3.11489 D71 1.43689 0.00000 0.00000 -0.00004 -0.00004 1.43684 D72 1.70335 0.00000 0.00000 -0.00005 -0.00005 1.70330 D73 -0.01710 0.00000 0.00000 0.00001 0.00001 -0.01710 D74 3.12448 0.00000 0.00000 0.00001 0.00001 3.12449 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001838 0.001800 NO RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.415943D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209793 0.090155 0.127183 2 6 0 -0.931634 -0.976382 0.824589 3 6 0 -1.814105 -0.684540 1.793024 4 6 0 -0.563380 1.374805 0.291500 5 1 0 0.614758 -0.209693 -0.514286 6 1 0 -0.717183 -1.997650 0.520761 7 1 0 -2.364272 -1.452371 2.331199 8 1 0 -0.051185 2.188633 -0.215427 9 6 0 -1.722145 1.775428 1.156717 10 1 0 -1.523190 2.749909 1.641739 11 1 0 -2.606063 1.938854 0.493597 12 6 0 -2.076733 0.728405 2.229389 13 1 0 -3.140956 0.846803 2.519079 14 1 0 -1.484090 0.920006 3.150099 15 6 0 -5.479561 1.014912 0.949061 16 6 0 -4.330256 0.222928 -0.867607 17 6 0 -4.859743 -0.841589 -0.239121 18 1 0 -6.480851 1.450158 0.842874 19 1 0 -3.714244 0.394002 -1.723893 20 1 0 -4.863207 -1.901189 -0.374163 21 1 0 -4.920740 1.274978 1.860835 22 8 0 -5.596896 -0.436288 0.885369 23 8 0 -4.679571 1.411499 -0.204238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464558 0.000000 3 C 2.439056 1.342309 0.000000 4 C 1.342517 2.438827 2.838977 0.000000 5 H 1.086865 2.184429 3.383569 2.132589 0.000000 6 H 2.184325 1.086871 2.132170 3.383736 2.458085 7 H 3.446571 2.132813 1.087144 3.923839 4.302983 8 H 2.132170 3.445888 3.923886 1.087030 2.506943 9 C 2.487427 2.882304 2.542594 1.500612 3.492001 10 H 3.330644 3.860430 3.450067 2.152973 4.240108 11 H 3.048616 3.378146 3.032805 2.128743 4.000721 12 C 2.883071 2.488174 1.501932 2.542338 3.956249 13 H 3.858160 3.328123 2.152371 3.447433 4.941951 14 H 3.383859 3.051145 2.127235 3.037455 4.371395 15 C 5.413050 4.966325 4.127466 4.973001 6.386061 16 C 4.240927 3.981521 3.772728 4.106057 4.976461 17 C 4.756508 4.071817 3.664723 4.863404 5.517715 18 H 6.456624 6.056587 5.219027 5.943581 7.412467 19 H 3.974919 4.014428 4.140349 3.866746 4.535180 20 H 5.086360 4.213020 3.933695 5.446444 5.734884 21 H 5.157749 4.696316 3.673620 4.632425 6.203804 22 O 5.465608 4.696814 3.898073 5.382287 6.371423 23 O 4.672762 4.561523 4.073491 4.146098 5.545657 6 7 8 9 10 6 H 0.000000 7 H 2.507572 0.000000 8 H 4.302382 5.009250 0.000000 9 C 3.956072 3.494341 2.201278 0.000000 10 H 4.944245 4.340730 2.435343 1.106546 0.000000 11 H 4.366310 3.864667 2.663175 1.117025 1.774445 12 C 3.492730 2.202005 3.494601 1.540330 2.176746 13 H 4.237789 2.434078 4.338746 2.175178 2.647396 14 H 4.001784 2.659603 3.871613 2.182198 2.371755 15 C 5.651479 4.207471 5.674585 3.839229 4.375258 16 C 4.462380 4.111458 4.753923 3.648340 4.534542 17 C 4.367459 3.634140 5.683752 4.317599 5.250627 18 H 6.723913 5.252239 6.557892 4.780123 5.187094 19 H 4.443067 4.655673 4.349042 3.764931 4.656017 20 H 4.242606 3.710134 6.317230 5.072216 6.070609 21 H 5.493248 3.767652 5.371982 3.313192 3.710360 22 O 5.136379 3.684115 6.233528 4.469788 5.226760 23 O 5.277162 4.471107 4.693188 3.275821 3.893804 11 12 13 14 15 11 H 0.000000 12 C 2.181364 0.000000 13 H 2.362470 1.109283 0.000000 14 H 3.058411 1.111595 1.774472 0.000000 15 C 3.052558 3.646993 2.821752 4.562604 0.000000 16 C 2.787494 3.863322 3.643253 4.972780 2.290944 17 C 3.653329 4.037768 3.662316 5.097554 2.289661 18 H 3.921072 4.673287 3.785314 5.529193 1.096949 19 H 2.920940 4.292051 4.305403 5.385727 3.262906 20 H 4.538021 4.632244 4.346085 5.638971 3.261052 21 H 2.769080 2.919409 1.945314 3.687651 1.100566 22 O 3.839253 3.943912 3.216670 4.887096 1.457328 23 O 2.250447 3.628212 3.178470 4.658781 1.458549 16 17 18 19 20 16 C 0.000000 17 C 1.344823 0.000000 18 H 3.009468 3.008456 0.000000 19 H 1.068626 2.245752 3.918912 0.000000 20 H 2.244860 1.068176 3.915288 2.899964 0.000000 21 H 2.983266 2.982178 1.871064 3.883558 3.884142 22 O 2.260944 1.404329 2.083713 3.322951 2.066556 23 O 1.405269 2.260550 2.083878 2.067972 3.322123 21 22 23 21 H 0.000000 22 O 2.082582 0.000000 23 O 2.083585 2.333034 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.684448 0.426116 -0.842681 2 6 0 -2.026360 1.406779 0.023433 3 6 0 -1.282495 1.006979 1.066801 4 6 0 -2.391701 -0.880144 -0.741020 5 1 0 -3.412085 0.806392 -1.554868 6 1 0 -2.171063 2.456014 -0.220403 7 1 0 -0.783057 1.709016 1.729815 8 1 0 -2.858773 -1.631893 -1.372171 9 6 0 -1.363939 -1.391073 0.225672 10 1 0 -1.650748 -2.391639 0.601242 11 1 0 -0.408202 -1.536996 -0.333808 12 6 0 -1.118104 -0.444572 1.415763 13 1 0 -0.103024 -0.626217 1.824573 14 1 0 -1.827909 -0.683548 2.237171 15 6 0 2.409846 -0.763249 0.548253 16 6 0 1.523303 0.210685 -1.326292 17 6 0 1.999342 1.202126 -0.552354 18 1 0 3.403559 -1.227541 0.531945 19 1 0 1.016085 0.130294 -2.263431 20 1 0 2.050423 2.268054 -0.599124 21 1 0 1.732736 -1.071056 1.359439 22 8 0 2.576078 0.682883 0.618075 23 8 0 1.751346 -1.038229 -0.723804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8581748 0.6891359 0.6598487 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5039282187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 0.000001 0.000052 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187864670E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 0.9984 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 -0.000000386 0.000000701 -0.000000254 2 6 -0.000001544 0.000000483 -0.000000481 3 6 0.000002677 -0.000003484 -0.000001936 4 6 0.000000218 -0.000000737 0.000000177 5 1 0.000000031 0.000000051 0.000000124 6 1 -0.000000158 0.000000073 -0.000000016 7 1 -0.000000041 -0.000000414 0.000000927 8 1 0.000000075 -0.000000035 0.000000160 9 6 -0.000000350 -0.000000107 0.000000007 10 1 -0.000000037 0.000000040 -0.000000201 11 1 0.000000036 0.000000145 -0.000000017 12 6 -0.000000152 0.000003348 0.000001463 13 1 -0.000000989 0.000000179 0.000000163 14 1 0.000000091 -0.000000011 0.000000171 15 6 0.000000660 -0.000001638 0.000000678 16 6 0.000000845 -0.000001241 0.000000694 17 6 -0.000001269 -0.000000736 -0.000000882 18 1 0.000000159 -0.000000056 0.000000005 19 1 -0.000000131 -0.000000037 -0.000000297 20 1 0.000000633 0.000001449 0.000001441 21 1 -0.000000293 -0.000001152 -0.000000592 22 8 0.000000349 0.000003031 -0.000001495 23 8 -0.000000424 0.000000147 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002963 RMS 0.000000480 Search for a saddle point. Step number 83 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 40 41 46 47 48 49 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00094 0.00003 0.00008 0.00034 0.00102 Eigenvalues --- 0.00480 0.00565 0.00750 0.00873 0.00935 Eigenvalues --- 0.01472 0.01568 0.01670 0.01859 0.02146 Eigenvalues --- 0.02433 0.02533 0.02725 0.03017 0.03325 Eigenvalues --- 0.03371 0.03698 0.03956 0.04739 0.05520 Eigenvalues --- 0.05668 0.05795 0.06322 0.07152 0.07700 Eigenvalues --- 0.08168 0.08710 0.09721 0.10435 0.10703 Eigenvalues --- 0.10978 0.12949 0.14313 0.14949 0.20710 Eigenvalues --- 0.22493 0.23247 0.23568 0.23949 0.24277 Eigenvalues --- 0.24734 0.24965 0.25254 0.25682 0.26465 Eigenvalues --- 0.27296 0.27380 0.28053 0.31451 0.31679 Eigenvalues --- 0.32788 0.34825 0.38350 0.39704 0.41991 Eigenvalues --- 0.64198 0.64961 0.71269 Eigenvectors required to have negative eigenvalues: R18 A46 D62 D61 A42 1 -0.85888 0.20896 0.16143 0.15466 -0.14773 A40 R12 D66 D65 R8 1 -0.14635 0.14321 0.14288 0.13610 0.07886 RFO step: Lambda0=1.280481781D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032557 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 0.00000 0.00000 2.76762 R2 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53660 0.00000 0.00000 0.00000 0.00000 2.53659 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R7 2.83824 0.00000 0.00000 0.00001 0.00001 2.83825 R8 6.92532 0.00000 0.00000 -0.00091 -0.00091 6.92441 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83574 0.00000 0.00000 0.00000 0.00000 2.83575 R11 6.86753 0.00000 0.00000 -0.00086 -0.00086 6.86667 R12 7.01114 0.00000 0.00000 -0.00064 -0.00064 7.01050 R13 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 R14 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 R15 2.91080 0.00000 0.00000 0.00000 0.00000 2.91080 R16 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 R17 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 R18 3.67611 0.00000 0.00000 -0.00008 -0.00008 3.67603 R19 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R20 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 R21 2.75395 0.00000 0.00000 0.00000 0.00000 2.75395 R22 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R23 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R24 2.01941 0.00000 0.00000 0.00000 0.00000 2.01941 R25 2.65557 0.00000 0.00000 0.00000 0.00000 2.65557 R26 2.01856 0.00000 0.00000 -0.00001 -0.00001 2.01856 R27 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 A1 2.10453 0.00000 0.00000 0.00000 0.00000 2.10452 A2 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A3 2.13654 0.00000 0.00000 0.00000 0.00000 2.13654 A4 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A5 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 A6 2.13613 0.00000 0.00000 0.00000 0.00000 2.13613 A7 2.13684 0.00000 0.00000 0.00000 0.00000 2.13684 A8 2.12834 0.00000 0.00000 0.00000 0.00000 2.12834 A9 1.70821 0.00000 0.00000 -0.00038 -0.00038 1.70783 A10 2.01764 0.00000 0.00000 0.00000 0.00000 2.01764 A11 1.62693 0.00000 0.00000 0.00039 0.00039 1.62732 A12 2.13557 0.00000 0.00000 0.00000 0.00000 2.13557 A13 2.12871 0.00000 0.00000 -0.00001 -0.00001 2.12870 A14 2.01845 0.00000 0.00000 0.00000 0.00000 2.01846 A15 1.63617 0.00000 0.00000 -0.00007 -0.00007 1.63610 A16 1.92730 0.00000 0.00000 0.00001 0.00001 1.92731 A17 1.88370 0.00000 0.00000 -0.00001 -0.00001 1.88369 A18 1.97993 0.00000 0.00000 -0.00001 -0.00001 1.97992 A19 1.84797 0.00000 0.00000 0.00001 0.00001 1.84798 A20 1.91215 0.00000 0.00000 0.00001 0.00001 1.91215 A21 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A22 1.97892 0.00000 0.00000 -0.00001 -0.00001 1.97890 A23 1.92201 0.00000 0.00000 0.00000 0.00000 1.92202 A24 1.88554 0.00000 0.00000 0.00000 0.00000 1.88554 A25 1.90727 0.00000 0.00000 0.00000 0.00000 1.90728 A26 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A27 1.85125 0.00000 0.00000 0.00000 0.00000 1.85125 A28 2.51986 0.00000 0.00000 -0.00031 -0.00031 2.51955 A29 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 A30 1.89377 0.00000 0.00000 0.00000 0.00000 1.89377 A31 1.89254 0.00000 0.00000 0.00000 0.00000 1.89254 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88851 A33 1.88844 0.00000 0.00000 0.00000 0.00000 1.88844 A34 1.85497 0.00000 0.00000 0.00000 0.00000 1.85497 A35 2.38643 0.00000 0.00000 0.00000 0.00000 2.38643 A36 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A37 1.96725 0.00000 0.00000 0.00000 0.00000 1.96725 A38 1.46863 0.00000 0.00000 -0.00004 -0.00004 1.46859 A39 1.68636 0.00000 0.00000 0.00007 0.00007 1.68644 A40 1.55065 0.00000 0.00000 -0.00006 -0.00006 1.55059 A41 1.76523 0.00000 0.00000 -0.00001 -0.00001 1.76522 A42 1.41276 0.00000 0.00000 -0.00014 -0.00014 1.41262 A43 2.38533 0.00000 0.00000 0.00001 0.00001 2.38534 A44 1.93096 0.00000 0.00000 -0.00001 -0.00001 1.93096 A45 1.96689 0.00000 0.00000 0.00000 0.00000 1.96689 A46 2.33626 0.00000 0.00000 0.00035 0.00035 2.33660 A47 1.85472 0.00000 0.00000 0.00000 0.00000 1.85473 A48 1.85420 0.00000 0.00000 0.00000 0.00000 1.85420 D1 -0.18272 0.00000 0.00000 -0.00003 -0.00003 -0.18276 D2 2.95922 0.00000 0.00000 -0.00002 -0.00002 2.95920 D3 2.95392 0.00000 0.00000 -0.00004 -0.00004 2.95388 D4 -0.18732 0.00000 0.00000 -0.00003 -0.00003 -0.18735 D5 -3.13616 0.00000 0.00000 -0.00001 -0.00001 -3.13617 D6 -0.02847 0.00000 0.00000 -0.00002 -0.00002 -0.02849 D7 0.01065 0.00000 0.00000 0.00000 0.00000 0.01065 D8 3.11834 0.00000 0.00000 -0.00001 -0.00001 3.11833 D9 -3.13910 0.00000 0.00000 0.00001 0.00001 -3.13909 D10 -0.02772 0.00000 0.00000 0.00002 0.00002 -0.02770 D11 1.69665 0.00000 0.00000 0.00024 0.00024 1.69689 D12 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D13 3.11350 0.00000 0.00000 0.00001 0.00001 3.11351 D14 -1.44532 0.00000 0.00000 0.00023 0.00023 -1.44509 D15 -1.39824 0.00000 0.00000 0.00051 0.00051 -1.39773 D16 1.77178 0.00000 0.00000 0.00050 0.00050 1.77229 D17 0.40461 0.00000 0.00000 0.00003 0.00003 0.40464 D18 2.54766 0.00000 0.00000 0.00003 0.00003 2.54769 D19 -1.72101 0.00000 0.00000 0.00004 0.00004 -1.72098 D20 -2.76526 0.00000 0.00000 0.00004 0.00004 -2.76522 D21 -0.62222 0.00000 0.00000 0.00004 0.00004 -0.62218 D22 1.39230 0.00000 0.00000 0.00005 0.00005 1.39235 D23 -1.36420 0.00000 0.00000 0.00024 0.00024 -1.36397 D24 0.77884 0.00000 0.00000 0.00024 0.00024 0.77908 D25 2.79336 0.00000 0.00000 0.00024 0.00024 2.79360 D26 -1.14174 0.00000 0.00000 -0.00016 -0.00016 -1.14190 D27 1.23897 0.00000 0.00000 -0.00015 -0.00015 1.23882 D28 -3.07696 0.00000 0.00000 -0.00016 -0.00016 -3.07713 D29 1.00277 0.00000 0.00000 -0.00014 -0.00014 1.00263 D30 -2.89970 0.00000 0.00000 -0.00014 -0.00014 -2.89984 D31 -0.93245 0.00000 0.00000 -0.00015 -0.00015 -0.93260 D32 2.55980 0.00000 0.00000 0.00008 0.00008 2.55988 D33 -1.71099 0.00000 0.00000 0.00009 0.00009 -1.71090 D34 0.40564 0.00000 0.00000 0.00007 0.00007 0.40571 D35 -0.61357 0.00000 0.00000 0.00008 0.00008 -0.61349 D36 1.39884 0.00000 0.00000 0.00008 0.00008 1.39892 D37 -2.76772 0.00000 0.00000 0.00007 0.00007 -2.76766 D38 2.26146 0.00000 0.00000 -0.00019 -0.00019 2.26128 D39 -0.56424 0.00000 0.00000 -0.00008 -0.00008 -0.56431 D40 -2.71541 0.00000 0.00000 -0.00008 -0.00008 -2.71548 D41 1.54517 0.00000 0.00000 -0.00008 -0.00008 1.54508 D42 -2.72667 0.00000 0.00000 -0.00009 -0.00009 -2.72676 D43 1.40534 0.00000 0.00000 -0.00009 -0.00009 1.40526 D44 -0.61727 0.00000 0.00000 -0.00009 -0.00009 -0.61736 D45 1.53879 0.00000 0.00000 -0.00010 -0.00010 1.53869 D46 -0.61238 0.00000 0.00000 -0.00010 -0.00010 -0.61248 D47 -2.63499 0.00000 0.00000 -0.00010 -0.00010 -2.63509 D48 -1.55082 0.00000 0.00000 0.00109 0.00109 -1.54973 D49 0.63376 0.00000 0.00000 0.00108 0.00108 0.63484 D50 2.69632 0.00000 0.00000 0.00109 0.00109 2.69741 D51 0.71307 0.00000 0.00000 -0.00128 -0.00128 0.71180 D52 -3.10294 0.00000 0.00000 0.00032 0.00032 -3.10262 D53 1.03927 0.00000 0.00000 0.00032 0.00032 1.03959 D54 -0.96365 0.00000 0.00000 0.00032 0.00032 -0.96333 D55 2.05931 0.00000 0.00000 0.00006 0.00006 2.05937 D56 -1.99764 0.00000 0.00000 0.00006 0.00006 -1.99757 D57 0.02717 0.00000 0.00000 0.00006 0.00006 0.02723 D58 -2.06043 0.00000 0.00000 -0.00007 -0.00007 -2.06049 D59 1.99739 0.00000 0.00000 -0.00007 -0.00007 1.99732 D60 -0.02746 0.00000 0.00000 -0.00007 -0.00007 -0.02753 D61 1.61872 0.00000 0.00000 0.00009 0.00009 1.61880 D62 1.65583 0.00000 0.00000 0.00015 0.00015 1.65598 D63 -0.01236 0.00000 0.00000 0.00002 0.00002 -0.01234 D64 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D65 -1.51104 0.00000 0.00000 0.00007 0.00007 -1.51097 D66 -1.47393 0.00000 0.00000 0.00014 0.00014 -1.47379 D67 3.14107 0.00000 0.00000 0.00001 0.00001 3.14108 D68 -0.00053 0.00000 0.00000 -0.00001 -0.00001 -0.00054 D69 0.01791 0.00000 0.00000 0.00005 0.00005 0.01796 D70 -3.11489 0.00000 0.00000 0.00004 0.00004 -3.11485 D71 1.43684 0.00000 0.00000 -0.00010 -0.00010 1.43674 D72 1.70330 0.00000 0.00000 -0.00009 -0.00009 1.70321 D73 -0.01710 0.00000 0.00000 -0.00003 -0.00003 -0.01713 D74 3.12449 0.00000 0.00000 -0.00005 -0.00005 3.12444 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-7.390767D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3425 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5019 -DE/DX = 0.0 ! ! R8 R(3,17) 3.6647 -DE/DX = 0.0 ! ! R9 R(4,8) 1.087 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5006 -DE/DX = 0.0 ! ! R11 R(7,17) 3.6341 -DE/DX = 0.0 ! ! R12 R(7,20) 3.7101 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1065 -DE/DX = 0.0 ! ! R14 R(9,11) 1.117 -DE/DX = 0.0 ! ! R15 R(9,12) 1.5403 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1093 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1116 -DE/DX = 0.0 ! ! R18 R(13,21) 1.9453 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0969 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1006 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4573 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4585 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3448 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0686 -DE/DX = 0.0 ! ! R25 R(16,23) 1.4053 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0682 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.5805 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.0044 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.4145 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6141 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9949 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.391 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.4319 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.9451 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.8734 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.6022 -DE/DX = 0.0 ! ! A11 A(12,3,17) 93.216 -DE/DX = 0.0 ! ! A12 A(1,4,8) 122.3591 -DE/DX = 0.0 ! ! A13 A(1,4,9) 121.9658 -DE/DX = 0.0 ! ! A14 A(8,4,9) 115.6489 -DE/DX = 0.0 ! ! A15 A(3,7,20) 93.7456 -DE/DX = 0.0 ! ! A16 A(4,9,10) 110.4259 -DE/DX = 0.0 ! ! A17 A(4,9,11) 107.9282 -DE/DX = 0.0 ! ! A18 A(4,9,12) 113.4415 -DE/DX = 0.0 ! ! A19 A(10,9,11) 105.8811 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.558 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.3111 -DE/DX = 0.0 ! ! A22 A(3,12,9) 113.3837 -DE/DX = 0.0 ! ! A23 A(3,12,13) 110.1232 -DE/DX = 0.0 ! ! A24 A(3,12,14) 108.0334 -DE/DX = 0.0 ! ! A25 A(9,12,13) 109.2787 -DE/DX = 0.0 ! ! A26 A(9,12,14) 109.6887 -DE/DX = 0.0 ! ! A27 A(13,12,14) 106.0686 -DE/DX = 0.0 ! ! A28 A(12,13,21) 144.3773 -DE/DX = 0.0 ! ! A29 A(18,15,21) 116.7383 -DE/DX = 0.0 ! ! A30 A(18,15,22) 108.505 -DE/DX = 0.0 ! ! A31 A(18,15,23) 108.4347 -DE/DX = 0.0 ! ! A32 A(21,15,22) 108.2038 -DE/DX = 0.0 ! ! A33 A(21,15,23) 108.1996 -DE/DX = 0.0 ! ! A34 A(22,15,23) 106.2819 -DE/DX = 0.0 ! ! A35 A(17,16,19) 136.7322 -DE/DX = 0.0 ! ! A36 A(17,16,23) 110.55 -DE/DX = 0.0 ! ! A37 A(19,16,23) 112.7151 -DE/DX = 0.0 ! ! A38 A(3,17,16) 84.1464 -DE/DX = 0.0 ! ! A39 A(3,17,20) 96.6214 -DE/DX = 0.0 ! ! A40 A(3,17,22) 88.8457 -DE/DX = 0.0 ! ! A41 A(7,17,16) 101.1403 -DE/DX = 0.0 ! ! A42 A(7,17,22) 80.945 -DE/DX = 0.0 ! ! A43 A(16,17,20) 136.6694 -DE/DX = 0.0 ! ! A44 A(16,17,22) 110.636 -DE/DX = 0.0 ! ! A45 A(20,17,22) 112.6946 -DE/DX = 0.0 ! ! A46 A(13,21,15) 133.8577 -DE/DX = 0.0 ! ! A47 A(15,22,17) 106.2678 -DE/DX = 0.0 ! ! A48 A(15,23,16) 106.238 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -10.4694 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 169.5508 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.2471 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.7327 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.6888 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.6314 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.6105 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 178.6678 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.8571 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.5883 -DE/DX = 0.0 ! ! D11 D(1,2,3,17) 97.2108 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.1216 -DE/DX = 0.0 ! ! D13 D(6,2,3,12) 178.3904 -DE/DX = 0.0 ! ! D14 D(6,2,3,17) -82.8106 -DE/DX = 0.0 ! ! D15 D(2,3,7,20) -80.1132 -DE/DX = 0.0 ! ! D16 D(12,3,7,20) 101.5158 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 23.1822 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 145.9699 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -98.6069 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -158.438 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -35.6503 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 79.7729 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) -78.1632 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) 44.6245 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) 160.0477 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -65.4169 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 70.9878 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -176.297 -DE/DX = 0.0 ! ! D29 D(12,3,17,16) 57.4545 -DE/DX = 0.0 ! ! D30 D(12,3,17,20) -166.1408 -DE/DX = 0.0 ! ! D31 D(12,3,17,22) -53.4257 -DE/DX = 0.0 ! ! D32 D(1,4,9,10) 146.6656 -DE/DX = 0.0 ! ! D33 D(1,4,9,11) -98.0322 -DE/DX = 0.0 ! ! D34 D(1,4,9,12) 23.2414 -DE/DX = 0.0 ! ! D35 D(8,4,9,10) -35.1547 -DE/DX = 0.0 ! ! D36 D(8,4,9,11) 80.1474 -DE/DX = 0.0 ! ! D37 D(8,4,9,12) -158.5789 -DE/DX = 0.0 ! ! D38 D(3,7,17,20) 129.5723 -DE/DX = 0.0 ! ! D39 D(4,9,12,3) -32.3284 -DE/DX = 0.0 ! ! D40 D(4,9,12,13) -155.5814 -DE/DX = 0.0 ! ! D41 D(4,9,12,14) 88.5315 -DE/DX = 0.0 ! ! D42 D(10,9,12,3) -156.2268 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 80.5202 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -35.3669 -DE/DX = 0.0 ! ! D45 D(11,9,12,3) 88.1662 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -35.0868 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -150.9739 -DE/DX = 0.0 ! ! D48 D(3,12,13,21) -88.8554 -DE/DX = 0.0 ! ! D49 D(9,12,13,21) 36.3116 -DE/DX = 0.0 ! ! D50 D(14,12,13,21) 154.4879 -DE/DX = 0.0 ! ! D51 D(12,13,21,15) 40.8561 -DE/DX = 0.0 ! ! D52 D(18,15,21,13) -177.7852 -DE/DX = 0.0 ! ! D53 D(22,15,21,13) 59.5458 -DE/DX = 0.0 ! ! D54 D(23,15,21,13) -55.2128 -DE/DX = 0.0 ! ! D55 D(18,15,22,17) 117.9899 -DE/DX = 0.0 ! ! D56 D(21,15,22,17) -114.4561 -DE/DX = 0.0 ! ! D57 D(23,15,22,17) 1.5567 -DE/DX = 0.0 ! ! D58 D(18,15,23,16) -118.0539 -DE/DX = 0.0 ! ! D59 D(21,15,23,16) 114.442 -DE/DX = 0.0 ! ! D60 D(22,15,23,16) -1.5736 -DE/DX = 0.0 ! ! D61 D(19,16,17,3) 92.7456 -DE/DX = 0.0 ! ! D62 D(19,16,17,7) 94.8719 -DE/DX = 0.0 ! ! D63 D(19,16,17,20) -0.7081 -DE/DX = 0.0 ! ! D64 D(19,16,17,22) 179.2915 -DE/DX = 0.0 ! ! D65 D(23,16,17,3) -86.5763 -DE/DX = 0.0 ! ! D66 D(23,16,17,7) -84.45 -DE/DX = 0.0 ! ! D67 D(23,16,17,20) 179.97 -DE/DX = 0.0 ! ! D68 D(23,16,17,22) -0.0304 -DE/DX = 0.0 ! ! D69 D(17,16,23,15) 1.0261 -DE/DX = 0.0 ! ! D70 D(19,16,23,15) -178.47 -DE/DX = 0.0 ! ! D71 D(3,17,22,15) 82.3251 -DE/DX = 0.0 ! ! D72 D(7,17,22,15) 97.5922 -DE/DX = 0.0 ! ! D73 D(16,17,22,15) -0.9796 -DE/DX = 0.0 ! ! D74 D(20,17,22,15) 179.0202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209793 0.090155 0.127183 2 6 0 -0.931634 -0.976382 0.824589 3 6 0 -1.814105 -0.684540 1.793024 4 6 0 -0.563380 1.374805 0.291500 5 1 0 0.614758 -0.209693 -0.514286 6 1 0 -0.717183 -1.997650 0.520761 7 1 0 -2.364272 -1.452371 2.331199 8 1 0 -0.051185 2.188633 -0.215427 9 6 0 -1.722145 1.775428 1.156717 10 1 0 -1.523190 2.749909 1.641739 11 1 0 -2.606063 1.938854 0.493597 12 6 0 -2.076733 0.728405 2.229389 13 1 0 -3.140956 0.846803 2.519079 14 1 0 -1.484090 0.920006 3.150099 15 6 0 -5.479561 1.014912 0.949061 16 6 0 -4.330256 0.222928 -0.867607 17 6 0 -4.859743 -0.841589 -0.239121 18 1 0 -6.480851 1.450158 0.842874 19 1 0 -3.714244 0.394002 -1.723893 20 1 0 -4.863207 -1.901189 -0.374163 21 1 0 -4.920740 1.274978 1.860835 22 8 0 -5.596896 -0.436288 0.885369 23 8 0 -4.679571 1.411499 -0.204238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464558 0.000000 3 C 2.439056 1.342309 0.000000 4 C 1.342517 2.438827 2.838977 0.000000 5 H 1.086865 2.184429 3.383569 2.132589 0.000000 6 H 2.184325 1.086871 2.132170 3.383736 2.458085 7 H 3.446571 2.132813 1.087144 3.923839 4.302983 8 H 2.132170 3.445888 3.923886 1.087030 2.506943 9 C 2.487427 2.882304 2.542594 1.500612 3.492001 10 H 3.330644 3.860430 3.450067 2.152973 4.240108 11 H 3.048616 3.378146 3.032805 2.128743 4.000721 12 C 2.883071 2.488174 1.501932 2.542338 3.956249 13 H 3.858160 3.328123 2.152371 3.447433 4.941951 14 H 3.383859 3.051145 2.127235 3.037455 4.371395 15 C 5.413050 4.966325 4.127466 4.973001 6.386061 16 C 4.240927 3.981521 3.772728 4.106057 4.976461 17 C 4.756508 4.071817 3.664723 4.863404 5.517715 18 H 6.456624 6.056587 5.219027 5.943581 7.412467 19 H 3.974919 4.014428 4.140349 3.866746 4.535180 20 H 5.086360 4.213020 3.933695 5.446444 5.734884 21 H 5.157749 4.696316 3.673620 4.632425 6.203804 22 O 5.465608 4.696814 3.898073 5.382287 6.371423 23 O 4.672762 4.561523 4.073491 4.146098 5.545657 6 7 8 9 10 6 H 0.000000 7 H 2.507572 0.000000 8 H 4.302382 5.009250 0.000000 9 C 3.956072 3.494341 2.201278 0.000000 10 H 4.944245 4.340730 2.435343 1.106546 0.000000 11 H 4.366310 3.864667 2.663175 1.117025 1.774445 12 C 3.492730 2.202005 3.494601 1.540330 2.176746 13 H 4.237789 2.434078 4.338746 2.175178 2.647396 14 H 4.001784 2.659603 3.871613 2.182198 2.371755 15 C 5.651479 4.207471 5.674585 3.839229 4.375258 16 C 4.462380 4.111458 4.753923 3.648340 4.534542 17 C 4.367459 3.634140 5.683752 4.317599 5.250627 18 H 6.723913 5.252239 6.557892 4.780123 5.187094 19 H 4.443067 4.655673 4.349042 3.764931 4.656017 20 H 4.242606 3.710134 6.317230 5.072216 6.070609 21 H 5.493248 3.767652 5.371982 3.313192 3.710360 22 O 5.136379 3.684115 6.233528 4.469788 5.226760 23 O 5.277162 4.471107 4.693188 3.275821 3.893804 11 12 13 14 15 11 H 0.000000 12 C 2.181364 0.000000 13 H 2.362470 1.109283 0.000000 14 H 3.058411 1.111595 1.774472 0.000000 15 C 3.052558 3.646993 2.821752 4.562604 0.000000 16 C 2.787494 3.863322 3.643253 4.972780 2.290944 17 C 3.653329 4.037768 3.662316 5.097554 2.289661 18 H 3.921072 4.673287 3.785314 5.529193 1.096949 19 H 2.920940 4.292051 4.305403 5.385727 3.262906 20 H 4.538021 4.632244 4.346085 5.638971 3.261052 21 H 2.769080 2.919409 1.945314 3.687651 1.100566 22 O 3.839253 3.943912 3.216670 4.887096 1.457328 23 O 2.250447 3.628212 3.178470 4.658781 1.458549 16 17 18 19 20 16 C 0.000000 17 C 1.344823 0.000000 18 H 3.009468 3.008456 0.000000 19 H 1.068626 2.245752 3.918912 0.000000 20 H 2.244860 1.068176 3.915288 2.899964 0.000000 21 H 2.983266 2.982178 1.871064 3.883558 3.884142 22 O 2.260944 1.404329 2.083713 3.322951 2.066556 23 O 1.405269 2.260550 2.083878 2.067972 3.322123 21 22 23 21 H 0.000000 22 O 2.082582 0.000000 23 O 2.083585 2.333034 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.684448 0.426116 -0.842681 2 6 0 -2.026360 1.406779 0.023433 3 6 0 -1.282495 1.006979 1.066801 4 6 0 -2.391701 -0.880144 -0.741020 5 1 0 -3.412085 0.806392 -1.554868 6 1 0 -2.171063 2.456014 -0.220403 7 1 0 -0.783057 1.709016 1.729815 8 1 0 -2.858773 -1.631893 -1.372171 9 6 0 -1.363939 -1.391073 0.225672 10 1 0 -1.650748 -2.391639 0.601242 11 1 0 -0.408202 -1.536996 -0.333808 12 6 0 -1.118104 -0.444572 1.415763 13 1 0 -0.103024 -0.626217 1.824573 14 1 0 -1.827909 -0.683548 2.237171 15 6 0 2.409846 -0.763249 0.548253 16 6 0 1.523303 0.210685 -1.326292 17 6 0 1.999342 1.202126 -0.552354 18 1 0 3.403559 -1.227541 0.531945 19 1 0 1.016085 0.130294 -2.263431 20 1 0 2.050423 2.268054 -0.599124 21 1 0 1.732736 -1.071056 1.359439 22 8 0 2.576078 0.682883 0.618075 23 8 0 1.751346 -1.038229 -0.723804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8581748 0.6891359 0.6598487 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18328 -1.07496 -1.07147 -0.98141 -0.94919 Alpha occ. eigenvalues -- -0.94549 -0.88791 -0.81548 -0.79395 -0.75705 Alpha occ. eigenvalues -- -0.66225 -0.64331 -0.62831 -0.60228 -0.58452 Alpha occ. eigenvalues -- -0.57914 -0.55194 -0.53010 -0.51064 -0.50893 Alpha occ. eigenvalues -- -0.49676 -0.48513 -0.47457 -0.46662 -0.45350 Alpha occ. eigenvalues -- -0.42730 -0.41171 -0.41028 -0.32371 -0.32179 Alpha virt. eigenvalues -- 0.02286 0.02702 0.04772 0.06954 0.08113 Alpha virt. eigenvalues -- 0.09801 0.14893 0.15046 0.15662 0.16566 Alpha virt. eigenvalues -- 0.16963 0.17238 0.17907 0.18264 0.20134 Alpha virt. eigenvalues -- 0.20304 0.20522 0.21272 0.21456 0.22259 Alpha virt. eigenvalues -- 0.22726 0.23169 0.23436 0.23867 0.24279 Alpha virt. eigenvalues -- 0.24407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172075 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124943 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122060 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860266 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864941 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867364 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865575 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837805 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251665 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870982 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858299 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.801666 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.017761 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.024233 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866488 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808917 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810852 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870153 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396439 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.401950 Mulliken charges: 1 1 C -0.175699 2 C -0.172075 3 C -0.124943 4 C -0.122060 5 H 0.140525 6 H 0.139734 7 H 0.135059 8 H 0.132636 9 C -0.270391 10 H 0.134425 11 H 0.162195 12 C -0.251665 13 H 0.129018 14 H 0.141701 15 C 0.198334 16 C -0.017761 17 C -0.024233 18 H 0.133512 19 H 0.191083 20 H 0.189148 21 H 0.129847 22 O -0.396439 23 O -0.401950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035174 2 C -0.032342 3 C 0.010117 4 C 0.010576 9 C 0.026229 12 C 0.019054 15 C 0.461693 16 C 0.173321 17 C 0.164915 22 O -0.396439 23 O -0.401950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2402 Y= -0.2860 Z= 0.0485 Tot= 0.3766 N-N= 3.575039282187D+02 E-N=-6.389951437050D+02 KE=-3.706395625812D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C9H12O2|JIR15|31-Oct-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.2097926257,0.0901546071,0.127 1833472|C,-0.9316340722,-0.9763820779,0.8245894911|C,-1.8141046685,-0. 6845398496,1.7930243949|C,-0.5633801135,1.3748052494,0.2915000443|H,0. 614758495,-0.2096927396,-0.5142858939|H,-0.7171832749,-1.9976501067,0. 5207614299|H,-2.3642723039,-1.4523710444,2.3311992696|H,-0.0511849766, 2.1886332041,-0.2154266404|C,-1.7221452804,1.7754278448,1.1567167354|H ,-1.5231902028,2.7499094888,1.6417391435|H,-2.6060625058,1.9388539459, 0.4935968545|C,-2.0767331303,0.7284049381,2.2293889706|H,-3.1409561451 ,0.84680282,2.5190786356|H,-1.4840897778,0.9200059009,3.1500985065|C,- 5.4795607047,1.0149121185,0.9490613786|C,-4.3302562362,0.2229284223,-0 .8676072754|C,-4.8597431942,-0.8415889882,-0.2391208019|H,-6.480851235 7,1.4501580957,0.8428737665|H,-3.7142437467,0.3940023434,-1.7238925819 |H,-4.8632069923,-1.9011888975,-0.3741626686|H,-4.9207395875,1.2749776 309,1.8608347897|O,-5.596895764,-0.436287657,0.8853689668|O,-4.6795706 162,1.411499361,-0.2042378629||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.0586188|RMSD=7.590e-009|RMSF=1.011e-006|Dipole=-0.1004394,0.1078201, 0.0155924|PG=C01 [X(C9H12O2)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 10 minutes 14.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:02:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2097926257,0.0901546071,0.1271833472 C,0,-0.9316340722,-0.9763820779,0.8245894911 C,0,-1.8141046685,-0.6845398496,1.7930243949 C,0,-0.5633801135,1.3748052494,0.2915000443 H,0,0.614758495,-0.2096927396,-0.5142858939 H,0,-0.7171832749,-1.9976501067,0.5207614299 H,0,-2.3642723039,-1.4523710444,2.3311992696 H,0,-0.0511849766,2.1886332041,-0.2154266404 C,0,-1.7221452804,1.7754278448,1.1567167354 H,0,-1.5231902028,2.7499094888,1.6417391435 H,0,-2.6060625058,1.9388539459,0.4935968545 C,0,-2.0767331303,0.7284049381,2.2293889706 H,0,-3.1409561451,0.84680282,2.5190786356 H,0,-1.4840897778,0.9200059009,3.1500985065 C,0,-5.4795607047,1.0149121185,0.9490613786 C,0,-4.3302562362,0.2229284223,-0.8676072754 C,0,-4.8597431942,-0.8415889882,-0.2391208019 H,0,-6.4808512357,1.4501580957,0.8428737665 H,0,-3.7142437467,0.3940023434,-1.7238925819 H,0,-4.8632069923,-1.9011888975,-0.3741626686 H,0,-4.9207395875,1.2749776309,1.8608347897 O,0,-5.596895764,-0.436287657,0.8853689668 O,0,-4.6795706162,1.411499361,-0.2042378629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3425 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5019 calculate D2E/DX2 analytically ! ! R8 R(3,17) 3.6647 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5006 calculate D2E/DX2 analytically ! ! R11 R(7,17) 3.6341 calculate D2E/DX2 analytically ! ! R12 R(7,20) 3.7101 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1065 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.117 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.5403 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1093 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1116 calculate D2E/DX2 analytically ! ! R18 R(13,21) 1.9453 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0969 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4573 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4585 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3448 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0686 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4053 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0682 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.5805 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.0044 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.4145 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6141 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 116.9949 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 122.391 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 122.4319 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.9451 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.8734 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.6022 calculate D2E/DX2 analytically ! ! A11 A(12,3,17) 93.216 calculate D2E/DX2 analytically ! ! A12 A(1,4,8) 122.3591 calculate D2E/DX2 analytically ! ! A13 A(1,4,9) 121.9658 calculate D2E/DX2 analytically ! ! A14 A(8,4,9) 115.6489 calculate D2E/DX2 analytically ! ! A15 A(3,7,20) 93.7456 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 110.4259 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 107.9282 calculate D2E/DX2 analytically ! ! A18 A(4,9,12) 113.4415 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 105.8811 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 109.558 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.3111 calculate D2E/DX2 analytically ! ! A22 A(3,12,9) 113.3837 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 110.1232 calculate D2E/DX2 analytically ! ! A24 A(3,12,14) 108.0334 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 109.2787 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.6887 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 106.0686 calculate D2E/DX2 analytically ! ! A28 A(12,13,21) 144.3773 calculate D2E/DX2 analytically ! ! A29 A(18,15,21) 116.7383 calculate D2E/DX2 analytically ! ! A30 A(18,15,22) 108.505 calculate D2E/DX2 analytically ! ! A31 A(18,15,23) 108.4347 calculate D2E/DX2 analytically ! ! A32 A(21,15,22) 108.2038 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 108.1996 calculate D2E/DX2 analytically ! ! A34 A(22,15,23) 106.2819 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 136.7322 calculate D2E/DX2 analytically ! ! A36 A(17,16,23) 110.55 calculate D2E/DX2 analytically ! ! A37 A(19,16,23) 112.7151 calculate D2E/DX2 analytically ! ! A38 A(3,17,16) 84.1464 calculate D2E/DX2 analytically ! ! A39 A(3,17,20) 96.6214 calculate D2E/DX2 analytically ! ! A40 A(3,17,22) 88.8457 calculate D2E/DX2 analytically ! ! A41 A(7,17,16) 101.1403 calculate D2E/DX2 analytically ! ! A42 A(7,17,22) 80.945 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 136.6694 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 110.636 calculate D2E/DX2 analytically ! ! A45 A(20,17,22) 112.6946 calculate D2E/DX2 analytically ! ! A46 A(13,21,15) 133.8577 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 106.2678 calculate D2E/DX2 analytically ! ! A48 A(15,23,16) 106.238 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -10.4694 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.5508 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.2471 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -10.7327 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.6888 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -1.6314 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.6105 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 178.6678 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -179.8571 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -1.5883 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,17) 97.2108 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 0.1216 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,12) 178.3904 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,17) -82.8106 calculate D2E/DX2 analytically ! ! D15 D(2,3,7,20) -80.1132 calculate D2E/DX2 analytically ! ! D16 D(12,3,7,20) 101.5158 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 23.1822 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 145.9699 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -98.6069 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -158.438 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -35.6503 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 79.7729 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) -78.1632 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) 44.6245 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) 160.0477 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -65.4169 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 70.9878 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -176.297 calculate D2E/DX2 analytically ! ! D29 D(12,3,17,16) 57.4545 calculate D2E/DX2 analytically ! ! D30 D(12,3,17,20) -166.1408 calculate D2E/DX2 analytically ! ! D31 D(12,3,17,22) -53.4257 calculate D2E/DX2 analytically ! ! D32 D(1,4,9,10) 146.6656 calculate D2E/DX2 analytically ! ! D33 D(1,4,9,11) -98.0322 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,12) 23.2414 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,10) -35.1547 calculate D2E/DX2 analytically ! ! D36 D(8,4,9,11) 80.1474 calculate D2E/DX2 analytically ! ! D37 D(8,4,9,12) -158.5789 calculate D2E/DX2 analytically ! ! D38 D(3,7,17,20) 129.5723 calculate D2E/DX2 analytically ! ! D39 D(4,9,12,3) -32.3284 calculate D2E/DX2 analytically ! ! D40 D(4,9,12,13) -155.5814 calculate D2E/DX2 analytically ! ! D41 D(4,9,12,14) 88.5315 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,3) -156.2268 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 80.5202 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -35.3669 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,3) 88.1662 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -35.0868 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -150.9739 calculate D2E/DX2 analytically ! ! D48 D(3,12,13,21) -88.8554 calculate D2E/DX2 analytically ! ! D49 D(9,12,13,21) 36.3116 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,21) 154.4879 calculate D2E/DX2 analytically ! ! D51 D(12,13,21,15) 40.8561 calculate D2E/DX2 analytically ! ! D52 D(18,15,21,13) -177.7852 calculate D2E/DX2 analytically ! ! D53 D(22,15,21,13) 59.5458 calculate D2E/DX2 analytically ! ! D54 D(23,15,21,13) -55.2128 calculate D2E/DX2 analytically ! ! D55 D(18,15,22,17) 117.9899 calculate D2E/DX2 analytically ! ! D56 D(21,15,22,17) -114.4561 calculate D2E/DX2 analytically ! ! D57 D(23,15,22,17) 1.5567 calculate D2E/DX2 analytically ! ! D58 D(18,15,23,16) -118.0539 calculate D2E/DX2 analytically ! ! D59 D(21,15,23,16) 114.442 calculate D2E/DX2 analytically ! ! D60 D(22,15,23,16) -1.5736 calculate D2E/DX2 analytically ! ! D61 D(19,16,17,3) 92.7456 calculate D2E/DX2 analytically ! ! D62 D(19,16,17,7) 94.8719 calculate D2E/DX2 analytically ! ! D63 D(19,16,17,20) -0.7081 calculate D2E/DX2 analytically ! ! D64 D(19,16,17,22) 179.2915 calculate D2E/DX2 analytically ! ! D65 D(23,16,17,3) -86.5763 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,7) -84.45 calculate D2E/DX2 analytically ! ! D67 D(23,16,17,20) 179.97 calculate D2E/DX2 analytically ! ! D68 D(23,16,17,22) -0.0304 calculate D2E/DX2 analytically ! ! D69 D(17,16,23,15) 1.0261 calculate D2E/DX2 analytically ! ! D70 D(19,16,23,15) -178.47 calculate D2E/DX2 analytically ! ! D71 D(3,17,22,15) 82.3251 calculate D2E/DX2 analytically ! ! D72 D(7,17,22,15) 97.5922 calculate D2E/DX2 analytically ! ! D73 D(16,17,22,15) -0.9796 calculate D2E/DX2 analytically ! ! D74 D(20,17,22,15) 179.0202 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 -0.209793 0.090155 0.127183 2 6 0 -0.931634 -0.976382 0.824589 3 6 0 -1.814105 -0.684540 1.793024 4 6 0 -0.563380 1.374805 0.291500 5 1 0 0.614758 -0.209693 -0.514286 6 1 0 -0.717183 -1.997650 0.520761 7 1 0 -2.364272 -1.452371 2.331199 8 1 0 -0.051185 2.188633 -0.215427 9 6 0 -1.722145 1.775428 1.156717 10 1 0 -1.523190 2.749909 1.641739 11 1 0 -2.606063 1.938854 0.493597 12 6 0 -2.076733 0.728405 2.229389 13 1 0 -3.140956 0.846803 2.519079 14 1 0 -1.484090 0.920006 3.150099 15 6 0 -5.479561 1.014912 0.949061 16 6 0 -4.330256 0.222928 -0.867607 17 6 0 -4.859743 -0.841589 -0.239121 18 1 0 -6.480851 1.450158 0.842874 19 1 0 -3.714244 0.394002 -1.723893 20 1 0 -4.863207 -1.901189 -0.374163 21 1 0 -4.920740 1.274978 1.860835 22 8 0 -5.596896 -0.436288 0.885369 23 8 0 -4.679571 1.411499 -0.204238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464558 0.000000 3 C 2.439056 1.342309 0.000000 4 C 1.342517 2.438827 2.838977 0.000000 5 H 1.086865 2.184429 3.383569 2.132589 0.000000 6 H 2.184325 1.086871 2.132170 3.383736 2.458085 7 H 3.446571 2.132813 1.087144 3.923839 4.302983 8 H 2.132170 3.445888 3.923886 1.087030 2.506943 9 C 2.487427 2.882304 2.542594 1.500612 3.492001 10 H 3.330644 3.860430 3.450067 2.152973 4.240108 11 H 3.048616 3.378146 3.032805 2.128743 4.000721 12 C 2.883071 2.488174 1.501932 2.542338 3.956249 13 H 3.858160 3.328123 2.152371 3.447433 4.941951 14 H 3.383859 3.051145 2.127235 3.037455 4.371395 15 C 5.413050 4.966325 4.127466 4.973001 6.386061 16 C 4.240927 3.981521 3.772728 4.106057 4.976461 17 C 4.756508 4.071817 3.664723 4.863404 5.517715 18 H 6.456624 6.056587 5.219027 5.943581 7.412467 19 H 3.974919 4.014428 4.140349 3.866746 4.535180 20 H 5.086360 4.213020 3.933695 5.446444 5.734884 21 H 5.157749 4.696316 3.673620 4.632425 6.203804 22 O 5.465608 4.696814 3.898073 5.382287 6.371423 23 O 4.672762 4.561523 4.073491 4.146098 5.545657 6 7 8 9 10 6 H 0.000000 7 H 2.507572 0.000000 8 H 4.302382 5.009250 0.000000 9 C 3.956072 3.494341 2.201278 0.000000 10 H 4.944245 4.340730 2.435343 1.106546 0.000000 11 H 4.366310 3.864667 2.663175 1.117025 1.774445 12 C 3.492730 2.202005 3.494601 1.540330 2.176746 13 H 4.237789 2.434078 4.338746 2.175178 2.647396 14 H 4.001784 2.659603 3.871613 2.182198 2.371755 15 C 5.651479 4.207471 5.674585 3.839229 4.375258 16 C 4.462380 4.111458 4.753923 3.648340 4.534542 17 C 4.367459 3.634140 5.683752 4.317599 5.250627 18 H 6.723913 5.252239 6.557892 4.780123 5.187094 19 H 4.443067 4.655673 4.349042 3.764931 4.656017 20 H 4.242606 3.710134 6.317230 5.072216 6.070609 21 H 5.493248 3.767652 5.371982 3.313192 3.710360 22 O 5.136379 3.684115 6.233528 4.469788 5.226760 23 O 5.277162 4.471107 4.693188 3.275821 3.893804 11 12 13 14 15 11 H 0.000000 12 C 2.181364 0.000000 13 H 2.362470 1.109283 0.000000 14 H 3.058411 1.111595 1.774472 0.000000 15 C 3.052558 3.646993 2.821752 4.562604 0.000000 16 C 2.787494 3.863322 3.643253 4.972780 2.290944 17 C 3.653329 4.037768 3.662316 5.097554 2.289661 18 H 3.921072 4.673287 3.785314 5.529193 1.096949 19 H 2.920940 4.292051 4.305403 5.385727 3.262906 20 H 4.538021 4.632244 4.346085 5.638971 3.261052 21 H 2.769080 2.919409 1.945314 3.687651 1.100566 22 O 3.839253 3.943912 3.216670 4.887096 1.457328 23 O 2.250447 3.628212 3.178470 4.658781 1.458549 16 17 18 19 20 16 C 0.000000 17 C 1.344823 0.000000 18 H 3.009468 3.008456 0.000000 19 H 1.068626 2.245752 3.918912 0.000000 20 H 2.244860 1.068176 3.915288 2.899964 0.000000 21 H 2.983266 2.982178 1.871064 3.883558 3.884142 22 O 2.260944 1.404329 2.083713 3.322951 2.066556 23 O 1.405269 2.260550 2.083878 2.067972 3.322123 21 22 23 21 H 0.000000 22 O 2.082582 0.000000 23 O 2.083585 2.333034 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.684448 0.426116 -0.842681 2 6 0 -2.026360 1.406779 0.023433 3 6 0 -1.282495 1.006979 1.066801 4 6 0 -2.391701 -0.880144 -0.741020 5 1 0 -3.412085 0.806392 -1.554868 6 1 0 -2.171063 2.456014 -0.220403 7 1 0 -0.783057 1.709016 1.729815 8 1 0 -2.858773 -1.631893 -1.372171 9 6 0 -1.363939 -1.391073 0.225672 10 1 0 -1.650748 -2.391639 0.601242 11 1 0 -0.408202 -1.536996 -0.333808 12 6 0 -1.118104 -0.444572 1.415763 13 1 0 -0.103024 -0.626217 1.824573 14 1 0 -1.827909 -0.683548 2.237171 15 6 0 2.409846 -0.763249 0.548253 16 6 0 1.523303 0.210685 -1.326292 17 6 0 1.999342 1.202126 -0.552354 18 1 0 3.403559 -1.227541 0.531945 19 1 0 1.016085 0.130294 -2.263431 20 1 0 2.050423 2.268054 -0.599124 21 1 0 1.732736 -1.071056 1.359439 22 8 0 2.576078 0.682883 0.618075 23 8 0 1.751346 -1.038229 -0.723804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8581748 0.6891359 0.6598487 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.5039282187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Comp Labs Y3\cyclohexadienedioxole2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.586187864617E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.18D-01 Max=2.51D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.34D-02 Max=2.68D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.73D-03 Max=8.44D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.35D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.73D-04 Max=2.00D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.44D-05 Max=7.11D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.12D-05 Max=9.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=1.41D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.87D-08 Max=1.84D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.23D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 72.46 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18328 -1.07496 -1.07147 -0.98141 -0.94919 Alpha occ. eigenvalues -- -0.94549 -0.88791 -0.81548 -0.79395 -0.75705 Alpha occ. eigenvalues -- -0.66225 -0.64331 -0.62831 -0.60228 -0.58452 Alpha occ. eigenvalues -- -0.57914 -0.55194 -0.53010 -0.51064 -0.50893 Alpha occ. eigenvalues -- -0.49676 -0.48513 -0.47457 -0.46662 -0.45350 Alpha occ. eigenvalues -- -0.42730 -0.41171 -0.41028 -0.32371 -0.32179 Alpha virt. eigenvalues -- 0.02286 0.02702 0.04772 0.06954 0.08113 Alpha virt. eigenvalues -- 0.09801 0.14893 0.15046 0.15662 0.16566 Alpha virt. eigenvalues -- 0.16963 0.17238 0.17907 0.18264 0.20134 Alpha virt. eigenvalues -- 0.20304 0.20522 0.21272 0.21456 0.22259 Alpha virt. eigenvalues -- 0.22726 0.23169 0.23436 0.23867 0.24279 Alpha virt. eigenvalues -- 0.24407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172075 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122060 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860266 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864941 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867364 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865575 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837805 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251665 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870982 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858299 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.801666 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.017761 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.024233 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866488 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808917 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810852 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870153 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396439 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.401950 Mulliken charges: 1 1 C -0.175699 2 C -0.172075 3 C -0.124942 4 C -0.122060 5 H 0.140525 6 H 0.139734 7 H 0.135059 8 H 0.132636 9 C -0.270391 10 H 0.134425 11 H 0.162195 12 C -0.251665 13 H 0.129018 14 H 0.141701 15 C 0.198334 16 C -0.017761 17 C -0.024233 18 H 0.133512 19 H 0.191083 20 H 0.189148 21 H 0.129847 22 O -0.396439 23 O -0.401950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035174 2 C -0.032342 3 C 0.010117 4 C 0.010576 9 C 0.026229 12 C 0.019054 15 C 0.461693 16 C 0.173321 17 C 0.164915 22 O -0.396439 23 O -0.401950 APT charges: 1 1 C -0.205044 2 C -0.194523 3 C -0.102791 4 C -0.092822 5 H 0.160831 6 H 0.156717 7 H 0.150718 8 H 0.152904 9 C -0.317382 10 H 0.140365 11 H 0.178654 12 C -0.278422 13 H 0.126714 14 H 0.137094 15 C 0.346192 16 C 0.073286 17 C 0.070401 18 H 0.097909 19 H 0.225788 20 H 0.229277 21 H 0.095546 22 O -0.569029 23 O -0.582447 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044213 2 C -0.037807 3 C 0.047926 4 C 0.060082 9 C 0.001638 12 C -0.014614 15 C 0.539647 16 C 0.299074 17 C 0.299678 22 O -0.569029 23 O -0.582447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2402 Y= -0.2860 Z= 0.0485 Tot= 0.3766 N-N= 3.575039282187D+02 E-N=-6.389951437071D+02 KE=-3.706395625685D+01 Exact polarizability: 52.967 1.103 91.516 26.811 5.464 72.885 Approx polarizability: 37.032 0.099 74.721 23.498 3.726 57.692 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 --- -62.1988 -1.6797 -0.5327 -0.3003 0.0583 0.7806 Low frequencies --- 0.9027 12.8892 25.6353 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 59.1503825 15.4762728 13.6010394 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 -- -62.1988 12.8868 25.6351 Red. masses -- 2.9628 4.3798 4.6888 Frc consts -- 0.0068 0.0004 0.0018 IR Inten -- 0.1557 0.1930 0.0259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.07 0.22 0.09 -0.05 0.01 -0.03 0.02 2 6 0.01 -0.02 0.05 0.22 0.01 0.04 0.12 0.01 -0.10 3 6 0.08 -0.04 -0.01 0.09 -0.09 0.10 0.19 0.06 -0.14 4 6 -0.04 0.00 0.02 0.10 0.07 -0.07 -0.03 -0.03 0.08 5 1 -0.08 0.03 0.11 0.31 0.18 -0.10 -0.05 -0.05 0.06 6 1 -0.02 -0.01 0.09 0.33 0.03 0.07 0.13 0.00 -0.16 7 1 0.12 -0.05 -0.02 0.09 -0.15 0.16 0.28 0.08 -0.23 8 1 -0.08 0.02 0.03 0.09 0.13 -0.14 -0.11 -0.06 0.17 9 6 0.01 -0.03 -0.06 -0.03 -0.05 0.01 0.05 0.00 0.02 10 1 0.01 -0.02 -0.04 -0.15 -0.04 -0.05 0.05 0.04 0.11 11 1 -0.03 -0.05 -0.13 0.00 -0.11 0.09 -0.01 -0.06 -0.05 12 6 0.13 -0.05 -0.07 -0.06 -0.11 0.06 0.18 0.07 -0.06 13 1 0.20 -0.05 -0.19 -0.12 -0.21 0.15 0.21 0.07 -0.13 14 1 0.24 -0.07 0.01 -0.16 -0.08 -0.01 0.24 0.15 0.02 15 6 -0.24 0.05 0.12 -0.03 0.10 0.04 -0.03 -0.07 -0.04 16 6 0.13 -0.01 -0.08 -0.11 -0.09 -0.03 -0.07 0.04 0.03 17 6 0.10 0.01 -0.09 -0.18 -0.01 -0.10 -0.23 0.01 0.16 18 1 -0.29 -0.07 0.35 0.00 0.17 0.06 0.03 0.06 -0.05 19 1 0.25 -0.03 -0.15 -0.11 -0.19 -0.02 -0.03 0.08 0.00 20 1 0.19 0.00 -0.15 -0.26 -0.01 -0.17 -0.36 0.02 0.28 21 1 -0.45 0.22 0.02 -0.01 0.10 0.06 -0.03 -0.23 -0.10 22 8 -0.08 0.04 0.02 -0.14 0.11 -0.06 -0.21 -0.05 0.13 23 8 -0.04 0.01 0.02 -0.02 -0.04 0.06 0.05 0.00 -0.10 4 5 6 A A A Frequencies -- 28.8574 46.1932 75.3087 Red. masses -- 4.9690 4.0326 3.4890 Frc consts -- 0.0024 0.0051 0.0117 IR Inten -- 0.1669 0.0624 0.0533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.05 0.15 -0.06 -0.06 -0.06 0.00 0.04 2 6 -0.17 0.06 0.12 0.02 -0.01 -0.02 0.11 -0.02 -0.06 3 6 -0.14 0.06 0.10 -0.09 0.05 0.08 0.06 -0.05 -0.03 4 6 0.07 0.07 -0.04 0.17 -0.05 0.02 -0.18 -0.02 0.09 5 1 -0.08 0.03 0.06 0.22 -0.11 -0.16 -0.08 0.04 0.09 6 1 -0.27 0.06 0.20 0.01 -0.03 -0.07 0.28 -0.02 -0.16 7 1 -0.22 0.06 0.16 -0.19 0.08 0.11 0.18 -0.08 -0.09 8 1 0.15 0.07 -0.10 0.26 -0.09 -0.01 -0.29 -0.02 0.17 9 6 0.09 0.10 -0.05 0.08 0.02 0.15 -0.13 -0.03 0.04 10 1 0.15 0.06 -0.10 0.08 0.02 0.15 -0.06 -0.07 -0.01 11 1 0.11 0.19 -0.04 0.14 0.03 0.24 -0.12 0.07 0.02 12 6 0.01 0.05 0.00 -0.08 0.06 0.14 -0.20 -0.05 0.07 13 1 0.03 0.13 -0.02 -0.11 0.11 0.26 -0.30 -0.19 0.26 14 1 0.04 -0.07 0.00 -0.16 0.06 0.08 -0.38 0.07 -0.05 15 6 0.07 -0.02 0.01 -0.18 -0.07 -0.07 0.05 0.03 -0.02 16 6 0.14 -0.17 -0.10 0.08 0.10 -0.10 0.18 0.03 -0.08 17 6 -0.11 -0.09 -0.05 0.06 0.02 0.00 0.06 0.03 -0.01 18 1 0.15 0.15 0.11 -0.21 -0.14 0.00 0.09 0.09 0.02 19 1 0.28 -0.25 -0.17 0.17 0.18 -0.16 0.28 0.03 -0.13 20 1 -0.28 -0.08 -0.05 0.14 0.02 0.07 0.03 0.04 0.01 21 1 0.04 -0.13 -0.06 -0.28 -0.07 -0.15 0.03 -0.05 -0.08 22 8 -0.18 0.01 0.03 -0.09 -0.09 0.03 -0.05 0.03 0.04 23 8 0.25 -0.13 -0.06 -0.07 0.05 -0.15 0.15 0.03 -0.07 7 8 9 A A A Frequencies -- 148.4626 207.9006 271.1896 Red. masses -- 1.9429 3.0237 2.0925 Frc consts -- 0.0252 0.0770 0.0907 IR Inten -- 0.8110 37.7442 0.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.07 0.00 0.00 0.00 -0.08 -0.01 0.08 2 6 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.10 0.00 0.07 3 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.14 0.01 -0.10 4 6 0.03 -0.01 0.01 0.01 0.00 -0.01 0.14 0.02 -0.11 5 1 -0.18 -0.05 0.18 0.01 0.00 -0.01 -0.11 -0.03 0.10 6 1 0.09 -0.01 -0.08 -0.04 0.00 0.03 -0.17 0.00 0.10 7 1 0.14 -0.01 -0.08 0.02 0.00 -0.01 0.39 0.00 -0.28 8 1 0.00 -0.03 0.07 0.03 0.01 -0.03 0.36 0.06 -0.33 9 6 0.19 0.08 -0.10 -0.01 -0.01 0.00 -0.05 -0.04 0.05 10 1 0.46 -0.05 -0.24 -0.05 0.01 0.02 -0.29 0.05 0.12 11 1 0.22 0.41 -0.13 -0.01 -0.06 0.01 0.00 -0.27 0.20 12 6 -0.08 0.00 0.02 0.04 0.00 -0.02 -0.05 0.02 0.01 13 1 -0.22 -0.07 0.30 0.05 0.01 -0.06 -0.15 -0.11 0.18 14 1 -0.34 0.00 -0.20 0.08 0.00 0.02 -0.21 0.18 -0.07 15 6 -0.02 -0.01 0.01 0.15 -0.01 -0.08 -0.01 0.00 0.00 16 6 -0.04 -0.02 0.01 0.10 0.00 -0.05 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.11 0.00 -0.06 0.00 0.00 0.00 18 1 -0.03 -0.01 -0.02 0.26 0.23 -0.47 -0.01 -0.01 0.02 19 1 -0.05 -0.02 0.02 0.20 -0.01 -0.11 0.00 0.00 0.00 20 1 0.02 -0.02 -0.03 0.23 -0.01 -0.12 0.00 0.00 0.00 21 1 0.01 0.00 0.04 0.51 -0.31 0.09 -0.02 0.01 -0.01 22 8 -0.01 -0.01 -0.01 -0.18 0.02 0.09 0.00 0.00 0.00 23 8 -0.07 -0.01 0.04 -0.20 0.02 0.10 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 404.3990 438.9742 495.0470 Red. masses -- 2.8677 1.9542 3.7705 Frc consts -- 0.2763 0.2219 0.5444 IR Inten -- 0.2095 0.1513 7.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.13 0.02 -0.11 0.14 -0.02 0.16 2 6 -0.01 0.00 0.00 -0.13 0.00 0.10 0.00 0.21 0.01 3 6 0.01 0.00 0.00 0.10 -0.01 -0.06 -0.06 0.12 0.00 4 6 0.00 0.00 0.00 -0.09 -0.02 0.09 0.04 -0.06 0.11 5 1 0.02 0.00 -0.02 0.40 0.04 -0.38 0.03 -0.12 0.20 6 1 -0.02 0.00 0.01 -0.44 0.02 0.35 -0.14 0.17 -0.01 7 1 0.01 0.00 -0.01 0.17 -0.01 -0.11 -0.17 -0.02 0.22 8 1 0.01 0.00 -0.01 -0.16 -0.03 0.15 -0.21 0.05 0.16 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.06 -0.24 -0.06 10 1 0.00 0.00 0.00 0.21 -0.06 -0.04 -0.07 -0.15 0.11 11 1 0.00 0.01 0.00 -0.03 0.19 -0.12 0.03 -0.47 -0.02 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.09 0.02 -0.23 13 1 0.00 -0.01 0.00 -0.10 -0.12 0.15 -0.17 0.06 -0.04 14 1 0.00 0.01 0.00 -0.17 0.12 -0.10 -0.27 0.05 -0.36 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.21 -0.01 -0.11 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 -0.20 0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.58 -0.04 -0.30 -0.01 0.00 0.01 0.01 0.00 0.00 20 1 -0.57 0.04 0.30 0.01 0.00 -0.01 -0.01 0.00 0.01 21 1 0.03 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.13 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.14 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 550.9401 694.9025 712.2253 Red. masses -- 5.9558 6.8021 1.3156 Frc consts -- 1.0651 1.9353 0.3932 IR Inten -- 0.5608 0.8242 101.7746 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.18 0.08 0.00 0.00 -0.01 0.04 -0.02 0.08 2 6 0.10 -0.15 0.13 0.00 -0.01 0.00 -0.03 0.09 0.01 3 6 0.14 0.25 0.23 0.00 0.00 0.00 -0.03 0.00 -0.03 4 6 -0.15 -0.24 -0.24 0.00 0.00 0.00 -0.01 -0.04 0.00 5 1 0.17 0.07 0.13 -0.01 0.00 0.00 0.24 -0.02 -0.13 6 1 -0.09 -0.20 -0.04 -0.01 0.00 0.01 0.19 0.06 -0.19 7 1 0.01 0.27 0.27 -0.02 0.01 0.01 0.31 -0.06 -0.21 8 1 -0.06 -0.18 -0.33 -0.01 0.00 0.02 0.23 0.05 -0.29 9 6 -0.14 0.11 -0.11 0.01 0.00 0.00 -0.05 -0.03 0.02 10 1 0.02 0.14 0.08 -0.01 0.01 0.01 0.30 -0.17 -0.14 11 1 -0.12 0.17 -0.11 -0.01 -0.03 -0.01 -0.01 0.36 -0.06 12 6 -0.04 0.18 -0.09 0.01 0.00 0.00 -0.06 -0.02 0.01 13 1 -0.06 -0.06 -0.13 -0.01 -0.01 0.03 0.12 0.11 -0.33 14 1 -0.09 0.18 -0.12 -0.02 0.00 -0.02 0.26 -0.09 0.23 15 6 0.00 0.00 0.00 -0.08 0.19 -0.19 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.05 -0.15 0.12 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.07 -0.12 0.15 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.08 0.23 -0.25 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.04 0.38 0.07 0.02 0.01 -0.01 20 1 0.00 0.00 0.00 -0.20 -0.11 -0.31 0.01 0.00 -0.01 21 1 0.00 0.00 0.00 -0.15 0.26 -0.24 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.13 0.28 0.21 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.14 -0.26 -0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 791.2549 795.7053 797.3507 Red. masses -- 1.5708 1.4349 6.6552 Frc consts -- 0.5794 0.5353 2.4929 IR Inten -- 1.7136 36.7806 5.8105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.01 -0.02 0.02 0.00 0.01 2 6 0.00 0.00 0.00 -0.03 -0.06 0.04 0.01 0.02 -0.02 3 6 0.00 0.00 0.00 -0.03 0.03 0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.03 0.03 0.07 0.01 -0.01 -0.02 5 1 0.00 0.00 0.00 0.36 0.07 -0.42 -0.09 -0.02 0.11 6 1 0.02 0.00 -0.01 0.45 -0.08 -0.32 -0.14 0.02 0.10 7 1 0.04 0.00 -0.03 0.22 0.05 -0.14 -0.11 -0.01 0.07 8 1 -0.02 0.00 0.02 0.22 0.04 -0.13 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.06 -0.02 -0.03 -0.02 0.00 0.01 10 1 -0.01 0.01 0.00 -0.08 0.06 0.12 0.03 -0.02 -0.03 11 1 0.00 -0.01 0.01 -0.04 -0.26 -0.10 0.00 0.09 0.01 12 6 0.00 0.00 0.00 0.03 0.02 -0.05 0.00 -0.01 0.01 13 1 0.00 0.01 -0.01 -0.05 0.04 0.13 0.01 -0.02 -0.02 14 1 0.01 -0.01 0.00 -0.15 -0.09 -0.22 0.03 0.04 0.05 15 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.08 -0.17 -0.13 16 6 0.15 0.00 -0.04 0.00 0.00 0.03 0.12 0.05 0.35 17 6 -0.13 0.05 0.07 0.00 0.02 0.00 0.08 0.37 -0.03 18 1 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.07 0.06 19 1 -0.59 0.05 0.36 0.07 -0.01 -0.01 0.41 0.00 0.21 20 1 0.60 -0.01 -0.32 0.01 0.02 0.00 -0.24 0.39 0.11 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.06 0.04 22 8 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.12 0.02 -0.22 23 8 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.25 0.05 19 20 21 A A A Frequencies -- 823.6010 824.9769 897.0610 Red. masses -- 1.1946 1.2451 3.1177 Frc consts -- 0.4774 0.4993 1.4782 IR Inten -- 68.0417 7.9893 3.0292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.05 0.00 -0.04 0.10 -0.05 0.14 2 6 0.01 0.00 -0.01 -0.04 -0.01 0.04 -0.04 0.17 -0.02 3 6 0.01 0.00 -0.01 -0.03 0.01 0.04 -0.10 -0.13 -0.08 4 6 -0.01 0.00 0.02 0.03 -0.01 -0.04 -0.11 -0.12 -0.09 5 1 0.06 0.01 -0.06 -0.11 -0.02 0.11 0.24 0.01 0.00 6 1 -0.02 0.00 0.01 0.13 -0.01 -0.09 0.14 0.16 -0.10 7 1 -0.13 0.00 0.09 0.48 -0.01 -0.32 0.00 -0.13 -0.12 8 1 0.15 0.03 -0.14 -0.42 -0.08 0.38 -0.05 -0.07 -0.16 9 6 -0.01 -0.01 0.01 0.04 0.02 -0.04 0.02 0.16 -0.04 10 1 0.06 -0.03 0.00 -0.17 0.09 0.02 -0.30 0.33 0.24 11 1 -0.02 0.05 -0.04 0.07 -0.17 0.11 -0.08 -0.22 -0.06 12 6 0.02 0.00 -0.01 -0.05 0.01 0.02 0.15 -0.03 0.09 13 1 -0.01 -0.03 0.04 0.05 0.11 -0.15 -0.06 -0.05 0.50 14 1 -0.04 0.04 -0.03 0.12 -0.15 0.10 -0.16 -0.09 -0.15 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.07 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 17 6 0.07 -0.01 -0.04 0.03 0.00 -0.02 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 19 1 -0.59 0.05 0.31 -0.16 0.01 0.09 0.01 -0.01 0.00 20 1 -0.58 0.04 0.31 -0.23 0.02 0.12 -0.01 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.01 22 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 949.6017 952.1081 977.1318 Red. masses -- 1.3665 1.6569 2.3059 Frc consts -- 0.7260 0.8849 1.2972 IR Inten -- 1.9956 0.6575 13.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.06 0.08 0.03 -0.10 0.08 -0.02 -0.04 2 6 0.07 -0.01 -0.05 -0.10 0.02 0.06 -0.05 -0.02 0.07 3 6 -0.07 0.01 0.06 0.00 0.04 0.01 0.04 -0.10 -0.04 4 6 -0.07 0.00 0.07 -0.03 0.00 -0.03 0.01 -0.01 0.11 5 1 -0.30 -0.03 0.28 -0.44 -0.04 0.39 -0.25 -0.16 0.23 6 1 -0.36 0.01 0.28 0.44 0.00 -0.36 0.35 -0.01 -0.10 7 1 0.41 0.00 -0.30 -0.06 0.11 -0.02 -0.12 -0.24 0.23 8 1 0.38 0.05 -0.33 -0.01 0.07 -0.12 0.35 -0.12 -0.01 9 6 0.01 0.00 -0.01 -0.04 -0.10 0.03 -0.01 0.17 0.02 10 1 0.01 0.04 0.10 0.21 -0.17 -0.07 -0.11 0.22 0.19 11 1 -0.08 -0.09 -0.13 -0.07 0.15 -0.12 -0.03 -0.01 0.02 12 6 0.01 0.00 -0.01 0.10 0.00 0.04 -0.09 0.01 -0.14 13 1 -0.01 0.08 0.06 -0.03 -0.10 0.25 0.00 -0.05 -0.29 14 1 -0.05 -0.15 -0.09 -0.11 0.14 -0.09 0.02 0.00 -0.03 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 0.06 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 0.00 0.00 -0.01 0.00 0.02 -0.02 0.05 0.04 0.20 19 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.20 -0.02 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.10 0.00 0.19 21 1 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.06 0.16 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 25 26 27 A A A Frequencies -- 978.1846 984.3332 1028.1242 Red. masses -- 2.2766 1.5401 1.0474 Frc consts -- 1.2835 0.8792 0.6523 IR Inten -- 62.1284 1.9751 1.4813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 0.04 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.00 5 1 0.09 0.06 -0.08 0.02 0.02 -0.02 0.00 0.01 0.01 6 1 -0.14 0.01 0.04 -0.05 0.00 0.00 0.01 0.00 0.00 7 1 0.06 0.09 -0.10 0.01 0.05 -0.04 -0.01 0.00 0.01 8 1 -0.13 0.04 0.00 -0.05 0.02 -0.01 0.01 0.01 -0.02 9 6 0.00 -0.06 -0.01 0.00 -0.03 -0.01 0.01 0.00 0.00 10 1 0.03 -0.08 -0.07 0.02 -0.03 -0.03 -0.01 0.00 0.00 11 1 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.02 12 6 0.04 0.00 0.05 0.02 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.01 0.11 0.00 -0.01 0.06 0.00 0.03 0.00 14 1 -0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.01 15 6 0.06 0.16 0.14 0.17 -0.01 -0.09 0.00 0.00 0.00 16 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 17 6 0.02 -0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 0.15 0.34 0.18 -0.06 -0.39 0.54 -0.24 -0.50 -0.39 19 1 0.01 0.52 -0.06 -0.01 -0.01 0.00 0.00 0.05 -0.01 20 1 0.24 0.00 0.46 0.00 0.00 0.03 0.02 0.00 0.05 21 1 0.13 0.14 0.18 -0.43 0.46 -0.31 0.26 0.53 0.42 22 8 -0.04 -0.09 -0.09 -0.05 0.00 0.02 -0.03 0.00 0.00 23 8 -0.04 -0.11 -0.07 -0.05 0.00 0.03 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1034.1224 1044.1311 1045.6488 Red. masses -- 2.1906 4.7484 1.9092 Frc consts -- 1.3802 3.0500 1.2299 IR Inten -- 2.0259 24.9186 28.1488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 0.01 -0.03 0.01 0.02 -0.05 0.01 2 6 0.04 0.00 -0.02 -0.01 0.02 -0.02 -0.02 0.03 -0.04 3 6 -0.11 -0.05 0.07 0.01 0.06 0.02 0.02 0.12 0.03 4 6 0.13 0.02 -0.04 0.04 0.01 0.05 0.07 0.02 0.09 5 1 0.05 -0.10 -0.09 -0.02 -0.22 -0.06 -0.04 -0.39 -0.11 6 1 -0.01 0.03 0.13 -0.14 -0.04 -0.18 -0.23 -0.06 -0.33 7 1 0.34 -0.17 -0.14 0.02 0.07 -0.02 0.01 0.13 -0.01 8 1 -0.15 -0.14 0.35 0.06 -0.01 0.04 0.11 -0.02 0.08 9 6 -0.13 0.05 0.11 -0.04 0.04 -0.04 -0.07 0.07 -0.07 10 1 0.28 -0.05 0.10 -0.20 0.01 -0.20 -0.33 0.01 -0.37 11 1 -0.15 0.35 -0.12 -0.03 0.00 -0.04 -0.07 0.01 -0.09 12 6 0.10 0.01 -0.15 0.02 -0.06 0.03 0.03 -0.11 0.05 13 1 -0.08 -0.28 0.11 -0.01 -0.28 -0.02 -0.02 -0.49 -0.04 14 1 -0.21 0.23 -0.27 0.00 -0.08 -0.01 0.01 -0.14 0.00 15 6 0.01 -0.01 0.01 -0.10 -0.11 -0.18 0.03 0.01 0.05 16 6 0.00 0.00 0.00 -0.08 0.18 -0.18 0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.09 -0.18 0.19 -0.02 0.04 -0.04 18 1 -0.02 -0.06 -0.02 0.11 0.32 0.14 -0.03 -0.10 -0.05 19 1 0.00 0.04 0.00 -0.05 0.07 -0.13 0.01 0.03 0.02 20 1 -0.02 0.00 -0.02 0.19 -0.12 0.40 -0.06 0.02 -0.13 21 1 0.02 0.05 0.04 0.05 0.18 0.07 0.01 -0.04 0.02 22 8 0.00 0.01 0.00 -0.03 0.14 -0.10 0.01 -0.02 0.02 23 8 0.00 0.00 0.00 0.09 -0.09 0.19 -0.02 0.02 -0.05 31 32 33 A A A Frequencies -- 1047.1091 1076.5602 1118.9648 Red. masses -- 2.1800 2.4780 2.5893 Frc consts -- 1.4083 1.6921 1.9101 IR Inten -- 25.5064 1.8991 3.4233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.15 -0.03 -0.16 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.04 0.21 0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.06 0.08 0.06 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.06 -0.08 -0.06 0.00 0.00 0.00 5 1 0.00 -0.04 -0.01 -0.13 -0.08 -0.18 0.00 0.01 0.00 6 1 -0.02 0.00 -0.02 0.06 0.21 0.11 0.00 0.00 0.00 7 1 0.02 0.00 -0.01 0.22 -0.36 0.40 0.01 0.00 0.00 8 1 0.01 -0.01 0.02 0.28 -0.48 0.17 0.00 0.00 -0.01 9 6 -0.01 0.01 0.00 0.06 -0.02 0.05 0.00 0.00 0.00 10 1 0.01 -0.01 -0.03 0.09 -0.01 0.11 -0.02 -0.01 -0.03 11 1 -0.02 0.01 -0.01 0.07 -0.09 0.11 0.03 0.01 0.05 12 6 0.01 -0.01 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 13 1 -0.01 -0.07 0.00 0.01 -0.11 0.00 0.00 -0.01 0.00 14 1 -0.01 0.00 -0.01 0.07 -0.14 0.03 0.00 0.02 0.00 15 6 -0.07 0.21 -0.16 0.00 0.00 0.00 0.03 -0.08 0.08 16 6 0.02 -0.06 0.04 0.00 0.00 0.00 -0.05 0.10 -0.12 17 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.05 0.12 -0.11 18 1 -0.07 0.13 -0.23 0.00 0.00 0.00 0.00 -0.10 0.12 19 1 -0.01 -0.65 0.09 0.00 0.01 0.00 -0.08 -0.64 -0.06 20 1 0.27 0.03 0.51 0.00 0.00 -0.01 0.29 0.15 0.54 21 1 -0.08 0.13 -0.16 0.00 0.00 0.00 0.09 -0.11 0.09 22 8 0.00 -0.12 0.03 0.00 0.00 0.00 0.07 0.08 0.12 23 8 0.03 0.02 0.05 0.00 0.00 0.00 -0.04 -0.15 -0.06 34 35 36 A A A Frequencies -- 1135.2673 1148.4771 1174.4147 Red. masses -- 1.1529 1.1328 1.2115 Frc consts -- 0.8755 0.8803 0.9845 IR Inten -- 5.0465 1.7970 0.5514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.02 0.02 0.01 2 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.02 3 6 -0.06 -0.02 0.03 0.00 -0.01 0.01 -0.01 0.03 -0.01 4 6 -0.05 -0.02 0.02 0.03 0.00 -0.01 -0.02 0.02 -0.02 5 1 0.02 0.07 0.01 -0.04 -0.14 -0.06 0.11 0.60 0.22 6 1 0.08 0.03 0.08 0.06 0.04 0.09 -0.36 -0.17 -0.50 7 1 0.09 -0.03 -0.07 -0.05 0.08 -0.05 0.04 -0.07 0.04 8 1 0.05 0.02 -0.10 -0.06 0.07 -0.03 0.05 -0.06 0.05 9 6 0.05 -0.01 -0.03 0.03 -0.01 -0.05 0.04 0.02 0.07 10 1 -0.17 -0.02 -0.22 0.27 0.12 0.49 0.15 0.04 0.21 11 1 0.28 0.02 0.39 -0.23 -0.21 -0.43 0.00 -0.06 0.02 12 6 0.02 0.02 -0.02 -0.04 0.01 0.06 -0.01 -0.08 -0.03 13 1 -0.03 -0.42 -0.11 -0.02 -0.41 -0.18 -0.02 -0.25 -0.07 14 1 0.04 0.64 0.19 0.07 0.26 0.22 0.04 -0.02 0.03 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 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 20 1 -0.02 0.00 -0.03 0.01 0.00 0.02 -0.02 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 1178.0723 1198.0376 1202.8203 Red. masses -- 3.0446 1.2804 1.0219 Frc consts -- 2.4896 1.0828 0.8711 IR Inten -- 121.4141 2.3578 0.9319 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 5 1 -0.02 -0.10 -0.04 0.01 0.02 0.01 0.07 0.33 0.12 6 1 0.04 0.02 0.05 -0.01 -0.01 -0.01 0.22 0.11 0.29 7 1 0.00 0.01 0.00 0.01 -0.03 0.02 -0.22 0.45 -0.32 8 1 -0.03 0.04 -0.02 0.02 -0.02 0.02 0.29 -0.39 0.25 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.03 0.00 0.01 -0.03 -0.01 -0.04 -0.02 -0.05 -0.11 11 1 0.00 -0.01 0.01 -0.02 0.00 -0.04 -0.04 -0.04 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.00 0.02 0.01 0.00 0.04 0.01 0.00 -0.15 -0.10 14 1 0.00 -0.04 -0.01 0.00 0.05 0.02 -0.03 -0.12 -0.06 15 6 -0.04 0.10 -0.10 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.05 0.11 -0.10 0.00 -0.08 0.01 0.00 0.00 0.00 17 6 -0.05 0.11 -0.11 -0.04 0.01 -0.08 0.00 0.00 0.00 18 1 -0.07 -0.05 0.11 -0.14 -0.29 -0.22 0.00 0.00 -0.01 19 1 -0.03 0.60 -0.14 0.02 0.56 -0.05 0.00 0.01 0.00 20 1 -0.28 0.08 -0.56 0.26 0.02 0.49 0.00 0.00 0.00 21 1 0.12 -0.07 0.02 -0.15 -0.32 -0.24 0.00 0.00 0.00 22 8 0.06 -0.14 0.13 0.01 0.06 0.00 0.00 0.00 0.00 23 8 0.06 -0.13 0.14 0.03 0.01 0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1212.4979 1261.2484 1265.3928 Red. masses -- 1.0558 1.1148 1.0999 Frc consts -- 0.9145 1.0448 1.0377 IR Inten -- 4.8848 18.4514 39.3000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.15 -0.06 0.00 0.03 0.01 0.00 0.03 0.00 6 1 0.07 0.05 0.10 0.02 0.01 0.02 -0.02 0.00 -0.02 7 1 -0.10 0.22 -0.13 -0.02 0.04 -0.02 0.00 0.00 0.00 8 1 -0.19 0.25 -0.19 0.02 -0.03 0.02 -0.01 0.01 -0.01 9 6 0.00 0.02 0.03 0.03 -0.06 0.00 0.03 -0.05 0.00 10 1 0.22 0.04 0.27 -0.42 0.17 0.23 -0.33 0.17 0.26 11 1 0.25 0.04 0.45 0.02 0.52 -0.16 0.06 0.45 -0.05 12 6 0.01 -0.01 -0.03 -0.02 0.02 -0.06 0.02 -0.02 0.06 13 1 -0.03 -0.35 -0.07 -0.21 -0.13 0.37 0.23 0.05 -0.46 14 1 0.02 -0.44 -0.14 0.37 -0.16 0.23 -0.40 0.06 -0.31 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 16 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.03 -0.02 -0.03 -0.05 0.08 0.04 0.07 -0.13 19 1 0.00 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 20 1 0.02 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 -0.02 -0.03 -0.02 0.06 -0.05 0.02 -0.10 0.06 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1276.3389 1302.4113 1306.2158 Red. masses -- 1.1335 2.4998 1.6522 Frc consts -- 1.0880 2.4984 1.6609 IR Inten -- 1.4740 10.8566 20.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.01 0.08 0.02 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.05 -0.02 -0.07 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.05 -0.25 -0.08 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.15 0.07 0.19 -0.02 -0.01 -0.03 7 1 0.00 0.00 0.00 -0.12 0.35 -0.20 0.00 -0.01 0.00 8 1 0.01 -0.01 0.01 -0.24 0.25 -0.20 0.03 -0.03 0.02 9 6 0.00 0.00 -0.01 0.13 0.08 0.19 -0.01 -0.01 -0.02 10 1 0.00 0.02 0.04 -0.20 0.02 -0.14 0.01 0.01 0.04 11 1 0.01 0.03 0.01 -0.17 -0.02 -0.30 0.02 0.03 0.03 12 6 0.01 -0.01 0.02 -0.04 -0.23 -0.10 0.00 0.01 0.01 13 1 0.07 0.03 -0.15 0.04 0.27 -0.02 0.00 -0.02 0.00 14 1 -0.13 0.04 -0.09 -0.02 0.34 0.10 0.00 -0.02 -0.01 15 6 -0.02 0.06 -0.06 -0.01 -0.01 -0.01 -0.05 -0.11 -0.08 16 6 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.10 0.02 17 6 0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.05 0.02 -0.09 18 1 -0.20 -0.34 0.57 0.02 0.05 0.06 0.23 0.47 0.36 19 1 0.01 -0.04 0.02 0.00 0.03 0.00 0.01 0.26 -0.02 20 1 0.02 -0.02 0.04 0.01 0.00 0.03 0.12 0.01 0.23 21 1 0.50 -0.39 0.20 0.04 0.05 0.05 0.22 0.47 0.37 22 8 -0.01 0.02 -0.02 0.00 0.00 0.01 0.03 -0.01 0.07 23 8 -0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.07 -0.01 46 47 48 A A A Frequencies -- 1312.0695 1353.8909 1376.9265 Red. masses -- 1.2959 1.9358 2.4363 Frc consts -- 1.3144 2.0907 2.7215 IR Inten -- 1.1857 16.3973 1.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.02 0.01 0.04 0.01 0.10 0.12 0.13 2 6 0.04 0.02 0.05 0.02 0.02 0.03 -0.08 -0.15 -0.11 3 6 0.02 -0.07 0.03 0.00 -0.10 0.01 -0.03 0.13 -0.05 4 6 -0.05 0.04 -0.04 -0.06 0.01 -0.07 -0.09 0.07 -0.08 5 1 -0.08 -0.42 -0.15 -0.06 -0.27 -0.10 -0.02 -0.37 -0.07 6 1 -0.27 -0.12 -0.36 -0.17 -0.08 -0.22 0.22 0.03 0.29 7 1 -0.14 0.30 -0.23 -0.04 0.01 -0.04 0.18 -0.39 0.28 8 1 0.22 -0.29 0.17 -0.01 -0.05 0.00 0.28 -0.38 0.23 9 6 -0.01 -0.02 -0.04 0.10 -0.03 0.14 0.03 -0.03 0.02 10 1 0.13 0.04 0.22 -0.19 -0.14 -0.45 0.07 0.00 0.10 11 1 0.12 0.04 0.19 -0.18 -0.10 -0.29 0.05 0.00 0.08 12 6 -0.01 -0.03 -0.03 -0.02 0.17 0.00 0.01 -0.03 0.03 13 1 0.01 0.23 0.07 -0.01 -0.43 -0.23 0.00 -0.13 -0.03 14 1 0.01 0.20 0.06 -0.04 -0.31 -0.13 0.00 -0.09 -0.02 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 1 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.01 -0.02 0.02 -0.01 0.01 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 49 50 51 A A A Frequencies -- 1701.7712 1754.6901 1776.1550 Red. masses -- 7.5696 9.2143 9.0308 Frc consts -- 12.9159 16.7153 16.7857 IR Inten -- 15.3065 5.5918 3.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.44 0.04 -0.09 0.40 -0.03 2 6 0.00 0.00 0.00 -0.25 0.03 -0.35 0.24 -0.12 0.34 3 6 0.00 0.00 0.00 0.22 -0.17 0.31 -0.23 0.18 -0.33 4 6 0.00 0.00 0.00 0.13 -0.41 0.06 0.12 -0.39 0.07 5 1 0.00 0.00 0.00 -0.11 0.19 -0.08 -0.15 -0.13 -0.17 6 1 0.00 0.00 0.00 -0.10 0.14 -0.15 -0.10 -0.22 -0.11 7 1 0.00 0.00 0.00 0.09 0.11 0.10 -0.08 -0.17 -0.09 8 1 0.00 0.00 0.00 -0.09 -0.13 -0.10 -0.12 -0.09 -0.13 9 6 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.02 0.04 -0.02 10 1 0.00 0.00 0.00 -0.15 -0.02 -0.11 -0.12 -0.01 -0.06 11 1 0.00 0.00 -0.01 -0.01 0.01 -0.09 -0.01 0.01 -0.07 12 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.02 -0.03 0.03 13 1 0.00 0.00 0.00 0.05 0.17 0.01 -0.06 -0.13 0.02 14 1 0.00 0.00 0.00 -0.04 0.08 0.03 0.03 -0.07 -0.03 15 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.19 0.41 0.30 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.20 -0.39 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.20 -0.08 0.39 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.43 0.12 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.02 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 52 53 54 A A A Frequencies -- 2634.7621 2646.0251 2665.3134 Red. masses -- 1.0842 1.0806 1.0889 Frc consts -- 4.4346 4.4575 4.5576 IR Inten -- 17.4326 9.1528 139.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 8 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 9 6 0.02 0.01 -0.01 -0.05 -0.02 0.04 -0.03 -0.01 0.02 10 1 -0.03 -0.13 0.05 0.08 0.39 -0.13 0.05 0.23 -0.08 11 1 -0.22 0.04 0.12 0.62 -0.12 -0.35 0.33 -0.07 -0.19 12 6 -0.05 0.00 0.00 0.02 0.00 -0.01 -0.06 0.00 0.01 13 1 0.43 -0.08 0.20 -0.10 0.02 -0.05 0.51 -0.10 0.24 14 1 0.17 0.07 -0.23 -0.14 -0.06 0.17 0.30 0.12 -0.39 15 6 0.05 0.01 -0.04 0.03 0.00 -0.02 -0.04 0.01 0.01 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 1 -0.24 0.13 -0.02 -0.19 0.10 -0.01 0.33 -0.17 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 1 -0.41 -0.23 0.54 -0.25 -0.13 0.32 0.15 0.08 -0.20 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 55 56 57 A A A Frequencies -- 2689.0629 2726.7286 2731.1880 Red. masses -- 1.0468 1.0498 1.0496 Frc consts -- 4.4598 4.5987 4.6130 IR Inten -- 33.7069 15.8691 41.3399 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 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 -0.02 6 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 7 1 0.00 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.05 9 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.06 0.01 10 1 -0.01 -0.04 0.02 0.04 0.15 -0.06 0.22 0.75 -0.29 11 1 -0.05 0.01 0.03 -0.12 0.02 0.07 -0.43 0.05 0.25 12 6 0.02 0.00 -0.01 -0.01 0.02 -0.05 0.00 -0.01 0.01 13 1 -0.06 0.01 -0.03 0.58 -0.10 0.22 -0.14 0.02 -0.05 14 1 -0.14 -0.05 0.18 -0.47 -0.16 0.53 0.09 0.03 -0.10 15 6 -0.04 0.03 -0.02 0.00 -0.01 0.01 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 1 0.77 -0.37 0.00 -0.06 0.03 0.00 0.02 -0.01 0.00 19 1 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 21 1 -0.28 -0.13 0.34 0.10 0.04 -0.12 -0.03 -0.01 0.03 22 8 0.00 0.01 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 -- 2748.1379 2751.6647 2760.4196 Red. masses -- 1.0696 1.0691 1.0737 Frc consts -- 4.7596 4.7694 4.8205 IR Inten -- 71.0652 57.8537 64.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.02 0.01 -0.03 0.01 -0.03 2 6 0.00 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.05 0.01 3 6 0.02 0.03 0.03 0.02 0.03 0.03 -0.01 -0.02 -0.02 4 6 0.01 0.03 0.02 -0.02 -0.04 -0.03 -0.01 -0.02 -0.02 5 1 0.24 -0.13 0.23 -0.24 0.13 -0.24 0.39 -0.21 0.38 6 1 -0.05 0.38 -0.09 -0.04 0.28 -0.07 -0.08 0.59 -0.14 7 1 -0.30 -0.41 -0.39 -0.27 -0.37 -0.36 0.17 0.23 0.22 8 1 -0.23 -0.38 -0.31 0.28 0.46 0.38 0.16 0.27 0.22 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.04 0.02 0.01 0.05 -0.02 0.01 0.03 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.02 0.00 0.01 14 1 0.00 0.00 0.00 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 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 -- 2769.3675 2770.3725 2784.2293 Red. masses -- 1.0799 1.0771 1.0953 Frc consts -- 4.8799 4.8707 5.0028 IR Inten -- 103.0021 190.1819 127.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.04 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.38 0.20 -0.37 -0.18 0.10 -0.18 -0.02 0.01 -0.02 6 1 -0.07 0.53 -0.13 -0.04 0.28 -0.07 -0.01 0.04 -0.01 7 1 0.12 0.17 0.16 0.08 0.12 0.11 0.00 0.01 0.01 8 1 -0.13 -0.21 -0.17 -0.05 -0.09 -0.07 -0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.05 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 11 1 0.03 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 14 1 -0.01 0.00 0.01 -0.01 0.00 0.01 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 0.01 0.00 0.02 -0.03 -0.01 -0.05 0.03 0.01 0.05 17 6 0.00 0.03 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 1 -0.15 -0.02 -0.28 0.33 0.04 0.61 -0.30 -0.04 -0.56 20 1 -0.01 -0.32 0.02 0.02 0.55 -0.03 0.03 0.76 -0.04 21 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 971.244072618.846582735.08348 X 0.99997 0.00087 0.00758 Y 0.00006 0.99252 -0.12212 Z -0.00763 0.12211 0.99249 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08918 0.03307 0.03167 Rotational constants (GHZ): 1.85817 0.68914 0.65985 1 imaginary frequencies ignored. Zero-point vibrational energy 465902.8 (Joules/Mol) 111.35343 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.54 36.88 41.52 66.46 108.35 (Kelvin) 213.60 299.12 390.18 581.84 631.59 712.26 792.68 999.81 1024.73 1138.44 1144.84 1147.21 1184.98 1186.96 1290.67 1366.26 1369.87 1405.87 1407.39 1416.23 1479.24 1487.87 1502.27 1504.45 1506.55 1548.93 1609.94 1633.39 1652.40 1689.72 1694.98 1723.71 1730.59 1744.51 1814.65 1820.62 1836.36 1873.88 1879.35 1887.77 1947.94 1981.09 2448.47 2524.60 2555.49 3790.83 3807.04 3834.79 3868.96 3923.15 3929.57 3953.95 3959.03 3971.62 3984.50 3985.94 4005.88 Zero-point correction= 0.177453 (Hartree/Particle) Thermal correction to Energy= 0.188540 Thermal correction to Enthalpy= 0.189484 Thermal correction to Gibbs Free Energy= 0.136023 Sum of electronic and zero-point Energies= 0.118834 Sum of electronic and thermal Energies= 0.129921 Sum of electronic and thermal Enthalpies= 0.130865 Sum of electronic and thermal Free Energies= 0.077404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.311 39.035 112.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 30.321 Vibrational 116.533 33.073 41.231 Vibration 1 0.593 1.987 7.507 Vibration 2 0.593 1.985 6.141 Vibration 3 0.593 1.984 5.906 Vibration 4 0.595 1.979 4.974 Vibration 5 0.599 1.965 4.010 Vibration 6 0.618 1.904 2.692 Vibration 7 0.641 1.829 2.062 Vibration 8 0.675 1.726 1.589 Vibration 9 0.770 1.461 0.947 Vibration 10 0.799 1.385 0.830 Vibration 11 0.851 1.261 0.671 Vibration 12 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.271701D-62 -62.565909 -144.063329 Total V=0 0.113927D+20 19.056628 43.879507 Vib (Bot) 0.390356D-76 -76.408539 -175.937163 Vib (Bot) 1 0.160778D+02 1.206227 2.777440 Vib (Bot) 2 0.807850D+01 0.907331 2.089206 Vib (Bot) 3 0.717519D+01 0.855833 1.970629 Vib (Bot) 4 0.447677D+01 0.650965 1.498903 Vib (Bot) 5 0.273659D+01 0.437210 1.006712 Vib (Bot) 6 0.136639D+01 0.135576 0.312176 Vib (Bot) 7 0.956143D+00 -0.019477 -0.044848 Vib (Bot) 8 0.712211D+00 -0.147391 -0.339381 Vib (Bot) 9 0.439320D+00 -0.357219 -0.822527 Vib (Bot) 10 0.394128D+00 -0.404362 -0.931079 Vib (Bot) 11 0.333452D+00 -0.476967 -1.098258 Vib (Bot) 12 0.284588D+00 -0.545784 -1.256713 Vib (V=0) 0.163681D+06 5.213998 12.005673 Vib (V=0) 1 0.165856D+02 1.219731 2.808534 Vib (V=0) 2 0.859395D+01 0.934193 2.151059 Vib (V=0) 3 0.769259D+01 0.886073 2.040257 Vib (V=0) 4 0.500461D+01 0.699370 1.610359 Vib (V=0) 5 0.328189D+01 0.516124 1.188420 Vib (V=0) 6 0.195500D+01 0.291147 0.670392 Vib (V=0) 7 0.157899D+01 0.198378 0.456782 Vib (V=0) 8 0.137020D+01 0.136783 0.314955 Vib (V=0) 9 0.116558D+01 0.066544 0.153222 Vib (V=0) 10 0.113666D+01 0.055631 0.128095 Vib (V=0) 11 0.110099D+01 0.041784 0.096211 Vib (V=0) 12 0.107532D+01 0.031537 0.072616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.944172D+06 5.975051 13.758063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000383 0.000000701 -0.000000250 2 6 -0.000001541 0.000000483 -0.000000478 3 6 0.000002674 -0.000003484 -0.000001938 4 6 0.000000215 -0.000000738 0.000000174 5 1 0.000000031 0.000000050 0.000000124 6 1 -0.000000158 0.000000073 -0.000000016 7 1 -0.000000043 -0.000000414 0.000000926 8 1 0.000000073 -0.000000035 0.000000158 9 6 -0.000000350 -0.000000107 0.000000008 10 1 -0.000000036 0.000000040 -0.000000200 11 1 0.000000036 0.000000145 -0.000000016 12 6 -0.000000151 0.000003348 0.000001464 13 1 -0.000000989 0.000000180 0.000000164 14 1 0.000000092 -0.000000011 0.000000171 15 6 0.000000659 -0.000001638 0.000000678 16 6 0.000000848 -0.000001241 0.000000697 17 6 -0.000001271 -0.000000735 -0.000000885 18 1 0.000000159 -0.000000055 0.000000005 19 1 -0.000000131 -0.000000037 -0.000000297 20 1 0.000000634 0.000001449 0.000001441 21 1 -0.000000293 -0.000001153 -0.000000592 22 8 0.000000350 0.000003032 -0.000001493 23 8 -0.000000425 0.000000146 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002962 RMS 0.000000480 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 --- -0.00080 0.00005 0.00007 0.00036 0.00078 Eigenvalues --- 0.00247 0.00428 0.00507 0.00618 0.00887 Eigenvalues --- 0.01181 0.01199 0.01498 0.01762 0.01839 Eigenvalues --- 0.02100 0.02457 0.02492 0.02919 0.03281 Eigenvalues --- 0.03319 0.03700 0.04279 0.04847 0.05128 Eigenvalues --- 0.05865 0.05964 0.06745 0.07315 0.07736 Eigenvalues --- 0.08285 0.08821 0.09912 0.10370 0.10652 Eigenvalues --- 0.10914 0.14350 0.14862 0.14904 0.21043 Eigenvalues --- 0.22706 0.23878 0.24300 0.24533 0.24636 Eigenvalues --- 0.25085 0.25193 0.25840 0.26439 0.26655 Eigenvalues --- 0.27403 0.27651 0.28083 0.31767 0.33004 Eigenvalues --- 0.33270 0.34879 0.38337 0.40811 0.42044 Eigenvalues --- 0.65986 0.67721 0.72771 Eigenvectors required to have negative eigenvalues: R18 A46 A42 D62 D66 1 -0.87085 0.17250 -0.15689 0.15477 0.15199 A40 D61 D65 R12 A28 1 -0.15005 0.14444 0.14166 0.09884 0.08835 Angle between quadratic step and forces= 83.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041043 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 0.00000 0.00000 0.00000 0.00000 2.76761 R2 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.53660 0.00000 0.00000 0.00000 0.00000 2.53659 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R6 2.05440 0.00000 0.00000 0.00000 0.00000 2.05441 R7 2.83824 0.00000 0.00000 0.00001 0.00001 2.83825 R8 6.92532 0.00000 0.00000 0.00006 0.00006 6.92538 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.83574 0.00000 0.00000 0.00000 0.00000 2.83574 R11 6.86753 0.00000 0.00000 0.00040 0.00040 6.86793 R12 7.01114 0.00000 0.00000 0.00110 0.00110 7.01223 R13 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 R14 2.11087 0.00000 0.00000 0.00001 0.00001 2.11088 R15 2.91080 0.00000 0.00000 0.00000 0.00000 2.91080 R16 2.09624 0.00000 0.00000 0.00000 0.00000 2.09625 R17 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 R18 3.67611 0.00000 0.00000 -0.00018 -0.00018 3.67593 R19 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 R20 2.07977 0.00000 0.00000 0.00000 0.00000 2.07977 R21 2.75395 0.00000 0.00000 -0.00001 -0.00001 2.75394 R22 2.75626 0.00000 0.00000 0.00000 0.00000 2.75626 R23 2.54135 0.00000 0.00000 0.00000 0.00000 2.54135 R24 2.01941 0.00000 0.00000 0.00000 0.00000 2.01941 R25 2.65557 0.00000 0.00000 0.00000 0.00000 2.65558 R26 2.01856 0.00000 0.00000 -0.00001 -0.00001 2.01855 R27 2.65380 0.00000 0.00000 0.00000 0.00000 2.65380 A1 2.10453 0.00000 0.00000 0.00000 0.00000 2.10452 A2 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 A3 2.13654 0.00000 0.00000 0.00000 0.00000 2.13654 A4 2.10511 0.00000 0.00000 0.00000 0.00000 2.10512 A5 2.04195 0.00000 0.00000 0.00000 0.00000 2.04195 A6 2.13613 0.00000 0.00000 0.00000 0.00000 2.13612 A7 2.13684 0.00000 0.00000 0.00000 0.00000 2.13684 A8 2.12834 0.00000 0.00000 0.00000 0.00000 2.12835 A9 1.70821 0.00000 0.00000 -0.00055 -0.00055 1.70766 A10 2.01764 0.00000 0.00000 0.00000 0.00000 2.01763 A11 1.62693 0.00000 0.00000 0.00041 0.00041 1.62734 A12 2.13557 0.00000 0.00000 0.00000 0.00000 2.13557 A13 2.12871 0.00000 0.00000 0.00000 0.00000 2.12870 A14 2.01845 0.00000 0.00000 0.00000 0.00000 2.01846 A15 1.63617 0.00000 0.00000 -0.00022 -0.00022 1.63595 A16 1.92730 0.00000 0.00000 0.00001 0.00001 1.92730 A17 1.88370 0.00000 0.00000 -0.00002 -0.00002 1.88368 A18 1.97993 0.00000 0.00000 0.00000 0.00000 1.97993 A19 1.84797 0.00000 0.00000 0.00001 0.00001 1.84798 A20 1.91215 0.00000 0.00000 0.00001 0.00001 1.91215 A21 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A22 1.97892 0.00000 0.00000 -0.00001 -0.00001 1.97891 A23 1.92201 0.00000 0.00000 0.00000 0.00000 1.92201 A24 1.88554 0.00000 0.00000 0.00000 0.00000 1.88554 A25 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A26 1.91443 0.00000 0.00000 0.00001 0.00001 1.91443 A27 1.85125 0.00000 0.00000 0.00000 0.00000 1.85125 A28 2.51986 0.00000 0.00000 -0.00041 -0.00041 2.51945 A29 2.03747 0.00000 0.00000 0.00001 0.00001 2.03748 A30 1.89377 0.00000 0.00000 0.00000 0.00000 1.89377 A31 1.89254 0.00000 0.00000 0.00000 0.00000 1.89254 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88851 A33 1.88844 0.00000 0.00000 0.00000 0.00000 1.88844 A34 1.85497 0.00000 0.00000 0.00000 0.00000 1.85497 A35 2.38643 0.00000 0.00000 0.00000 0.00000 2.38643 A36 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A37 1.96725 0.00000 0.00000 0.00000 0.00000 1.96725 A38 1.46863 0.00000 0.00000 -0.00025 -0.00025 1.46838 A39 1.68636 0.00000 0.00000 0.00031 0.00031 1.68667 A40 1.55065 0.00000 0.00000 -0.00011 -0.00011 1.55053 A41 1.76523 0.00000 0.00000 -0.00027 -0.00027 1.76496 A42 1.41276 0.00000 0.00000 -0.00017 -0.00017 1.41258 A43 2.38533 0.00000 0.00000 0.00001 0.00001 2.38534 A44 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A45 1.96689 0.00000 0.00000 -0.00001 -0.00001 1.96688 A46 2.33626 0.00000 0.00000 0.00067 0.00067 2.33692 A47 1.85472 0.00000 0.00000 0.00000 0.00000 1.85473 A48 1.85420 0.00000 0.00000 0.00000 0.00000 1.85420 D1 -0.18272 0.00000 0.00000 -0.00001 -0.00001 -0.18274 D2 2.95922 0.00000 0.00000 0.00001 0.00001 2.95923 D3 2.95392 0.00000 0.00000 -0.00004 -0.00004 2.95388 D4 -0.18732 0.00000 0.00000 -0.00001 -0.00001 -0.18733 D5 -3.13616 0.00000 0.00000 -0.00003 -0.00003 -3.13619 D6 -0.02847 0.00000 0.00000 -0.00004 -0.00004 -0.02851 D7 0.01065 0.00000 0.00000 0.00000 0.00000 0.01065 D8 3.11834 0.00000 0.00000 -0.00002 -0.00002 3.11833 D9 -3.13910 0.00000 0.00000 0.00004 0.00004 -3.13905 D10 -0.02772 0.00000 0.00000 0.00006 0.00006 -0.02767 D11 1.69665 0.00000 0.00000 0.00019 0.00019 1.69684 D12 0.00212 0.00000 0.00000 0.00002 0.00002 0.00214 D13 3.11350 0.00000 0.00000 0.00003 0.00003 3.11353 D14 -1.44532 0.00000 0.00000 0.00016 0.00016 -1.44515 D15 -1.39824 0.00000 0.00000 0.00055 0.00055 -1.39769 D16 1.77178 0.00000 0.00000 0.00054 0.00054 1.77232 D17 0.40461 0.00000 0.00000 -0.00005 -0.00005 0.40456 D18 2.54766 0.00000 0.00000 -0.00006 -0.00006 2.54760 D19 -1.72101 0.00000 0.00000 -0.00005 -0.00005 -1.72107 D20 -2.76526 0.00000 0.00000 -0.00003 -0.00003 -2.76530 D21 -0.62222 0.00000 0.00000 -0.00005 -0.00005 -0.62226 D22 1.39230 0.00000 0.00000 -0.00004 -0.00004 1.39226 D23 -1.36420 0.00000 0.00000 0.00035 0.00035 -1.36386 D24 0.77884 0.00000 0.00000 0.00033 0.00033 0.77918 D25 2.79336 0.00000 0.00000 0.00034 0.00034 2.79370 D26 -1.14174 0.00000 0.00000 -0.00015 -0.00015 -1.14189 D27 1.23897 0.00000 0.00000 -0.00016 -0.00016 1.23881 D28 -3.07696 0.00000 0.00000 -0.00018 -0.00018 -3.07714 D29 1.00277 0.00000 0.00000 -0.00015 -0.00015 1.00262 D30 -2.89970 0.00000 0.00000 -0.00016 -0.00016 -2.89987 D31 -0.93245 0.00000 0.00000 -0.00018 -0.00018 -0.93263 D32 2.55980 0.00000 0.00000 0.00006 0.00006 2.55986 D33 -1.71099 0.00000 0.00000 0.00006 0.00006 -1.71092 D34 0.40564 0.00000 0.00000 0.00005 0.00005 0.40569 D35 -0.61357 0.00000 0.00000 0.00005 0.00005 -0.61351 D36 1.39884 0.00000 0.00000 0.00005 0.00005 1.39889 D37 -2.76772 0.00000 0.00000 0.00004 0.00004 -2.76769 D38 2.26146 0.00000 0.00000 -0.00016 -0.00016 2.26130 D39 -0.56424 0.00000 0.00000 -0.00001 -0.00001 -0.56424 D40 -2.71541 0.00000 0.00000 0.00001 0.00001 -2.71540 D41 1.54517 0.00000 0.00000 0.00000 0.00000 1.54517 D42 -2.72667 0.00000 0.00000 -0.00002 -0.00002 -2.72669 D43 1.40534 0.00000 0.00000 -0.00001 -0.00001 1.40533 D44 -0.61727 0.00000 0.00000 -0.00001 -0.00001 -0.61728 D45 1.53879 0.00000 0.00000 -0.00003 -0.00003 1.53876 D46 -0.61238 0.00000 0.00000 -0.00002 -0.00002 -0.61240 D47 -2.63499 0.00000 0.00000 -0.00002 -0.00002 -2.63502 D48 -1.55082 0.00000 0.00000 0.00140 0.00140 -1.54942 D49 0.63376 0.00000 0.00000 0.00139 0.00139 0.63514 D50 2.69632 0.00000 0.00000 0.00139 0.00139 2.69772 D51 0.71307 0.00000 0.00000 -0.00196 -0.00196 0.71111 D52 -3.10294 0.00000 0.00000 0.00080 0.00080 -3.10214 D53 1.03927 0.00000 0.00000 0.00079 0.00079 1.04006 D54 -0.96365 0.00000 0.00000 0.00080 0.00080 -0.96285 D55 2.05931 0.00000 0.00000 0.00011 0.00011 2.05943 D56 -1.99764 0.00000 0.00000 0.00012 0.00012 -1.99752 D57 0.02717 0.00000 0.00000 0.00012 0.00012 0.02729 D58 -2.06043 0.00000 0.00000 -0.00012 -0.00012 -2.06055 D59 1.99739 0.00000 0.00000 -0.00013 -0.00013 1.99726 D60 -0.02746 0.00000 0.00000 -0.00012 -0.00012 -0.02759 D61 1.61872 0.00000 0.00000 0.00023 0.00023 1.61895 D62 1.65583 0.00000 0.00000 0.00030 0.00030 1.65612 D63 -0.01236 0.00000 0.00000 0.00004 0.00004 -0.01232 D64 3.12923 0.00000 0.00000 0.00001 0.00001 3.12924 D65 -1.51104 0.00000 0.00000 0.00021 0.00021 -1.51083 D66 -1.47393 0.00000 0.00000 0.00027 0.00027 -1.47366 D67 3.14107 0.00000 0.00000 0.00002 0.00002 3.14109 D68 -0.00053 0.00000 0.00000 -0.00001 -0.00001 -0.00054 D69 0.01791 0.00000 0.00000 0.00009 0.00009 0.01800 D70 -3.11489 0.00000 0.00000 0.00007 0.00007 -3.11482 D71 1.43684 0.00000 0.00000 -0.00038 -0.00038 1.43646 D72 1.70330 0.00000 0.00000 -0.00042 -0.00042 1.70289 D73 -0.01710 0.00000 0.00000 -0.00007 -0.00007 -0.01717 D74 3.12449 0.00000 0.00000 -0.00009 -0.00009 3.12440 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001634 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.376105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4646 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3425 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0871 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5019 -DE/DX = 0.0 ! ! R8 R(3,17) 3.6647 -DE/DX = 0.0 ! ! R9 R(4,8) 1.087 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5006 -DE/DX = 0.0 ! ! R11 R(7,17) 3.6341 -DE/DX = 0.0 ! ! R12 R(7,20) 3.7101 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1065 -DE/DX = 0.0 ! ! R14 R(9,11) 1.117 -DE/DX = 0.0 ! ! R15 R(9,12) 1.5403 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1093 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1116 -DE/DX = 0.0 ! ! R18 R(13,21) 1.9453 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0969 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1006 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4573 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4585 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3448 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0686 -DE/DX = 0.0 ! ! R25 R(16,23) 1.4053 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0682 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.5805 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.0044 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.4145 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6141 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9949 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.391 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.4319 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.9451 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.8734 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.6022 -DE/DX = 0.0 ! ! A11 A(12,3,17) 93.216 -DE/DX = 0.0 ! ! A12 A(1,4,8) 122.3591 -DE/DX = 0.0 ! ! A13 A(1,4,9) 121.9658 -DE/DX = 0.0 ! ! A14 A(8,4,9) 115.6489 -DE/DX = 0.0 ! ! A15 A(3,7,20) 93.7456 -DE/DX = 0.0 ! ! A16 A(4,9,10) 110.4259 -DE/DX = 0.0 ! ! A17 A(4,9,11) 107.9282 -DE/DX = 0.0 ! ! A18 A(4,9,12) 113.4415 -DE/DX = 0.0 ! ! A19 A(10,9,11) 105.8811 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.558 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.3111 -DE/DX = 0.0 ! ! A22 A(3,12,9) 113.3837 -DE/DX = 0.0 ! ! A23 A(3,12,13) 110.1232 -DE/DX = 0.0 ! ! A24 A(3,12,14) 108.0334 -DE/DX = 0.0 ! ! A25 A(9,12,13) 109.2787 -DE/DX = 0.0 ! ! A26 A(9,12,14) 109.6887 -DE/DX = 0.0 ! ! A27 A(13,12,14) 106.0686 -DE/DX = 0.0 ! ! A28 A(12,13,21) 144.3773 -DE/DX = 0.0 ! ! A29 A(18,15,21) 116.7383 -DE/DX = 0.0 ! ! A30 A(18,15,22) 108.505 -DE/DX = 0.0 ! ! A31 A(18,15,23) 108.4347 -DE/DX = 0.0 ! ! A32 A(21,15,22) 108.2038 -DE/DX = 0.0 ! ! A33 A(21,15,23) 108.1996 -DE/DX = 0.0 ! ! A34 A(22,15,23) 106.2819 -DE/DX = 0.0 ! ! A35 A(17,16,19) 136.7322 -DE/DX = 0.0 ! ! A36 A(17,16,23) 110.55 -DE/DX = 0.0 ! ! A37 A(19,16,23) 112.7151 -DE/DX = 0.0 ! ! A38 A(3,17,16) 84.1464 -DE/DX = 0.0 ! ! A39 A(3,17,20) 96.6214 -DE/DX = 0.0 ! ! A40 A(3,17,22) 88.8457 -DE/DX = 0.0 ! ! A41 A(7,17,16) 101.1403 -DE/DX = 0.0 ! ! A42 A(7,17,22) 80.945 -DE/DX = 0.0 ! ! A43 A(16,17,20) 136.6694 -DE/DX = 0.0 ! ! A44 A(16,17,22) 110.636 -DE/DX = 0.0 ! ! A45 A(20,17,22) 112.6946 -DE/DX = 0.0 ! ! A46 A(13,21,15) 133.8577 -DE/DX = 0.0 ! ! A47 A(15,22,17) 106.2678 -DE/DX = 0.0 ! ! A48 A(15,23,16) 106.238 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -10.4694 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 169.5508 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.2471 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.7327 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.6888 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.6314 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.6105 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 178.6678 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.8571 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.5883 -DE/DX = 0.0 ! ! D11 D(1,2,3,17) 97.2108 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.1216 -DE/DX = 0.0 ! ! D13 D(6,2,3,12) 178.3904 -DE/DX = 0.0 ! ! D14 D(6,2,3,17) -82.8106 -DE/DX = 0.0 ! ! D15 D(2,3,7,20) -80.1132 -DE/DX = 0.0 ! ! D16 D(12,3,7,20) 101.5158 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 23.1822 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 145.9699 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -98.6069 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -158.438 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -35.6503 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 79.7729 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) -78.1632 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) 44.6245 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) 160.0477 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -65.4169 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 70.9878 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -176.297 -DE/DX = 0.0 ! ! D29 D(12,3,17,16) 57.4545 -DE/DX = 0.0 ! ! D30 D(12,3,17,20) -166.1408 -DE/DX = 0.0 ! ! D31 D(12,3,17,22) -53.4257 -DE/DX = 0.0 ! ! D32 D(1,4,9,10) 146.6656 -DE/DX = 0.0 ! ! D33 D(1,4,9,11) -98.0322 -DE/DX = 0.0 ! ! D34 D(1,4,9,12) 23.2414 -DE/DX = 0.0 ! ! D35 D(8,4,9,10) -35.1547 -DE/DX = 0.0 ! ! D36 D(8,4,9,11) 80.1474 -DE/DX = 0.0 ! ! D37 D(8,4,9,12) -158.5789 -DE/DX = 0.0 ! ! D38 D(3,7,17,20) 129.5723 -DE/DX = 0.0 ! ! D39 D(4,9,12,3) -32.3284 -DE/DX = 0.0 ! ! D40 D(4,9,12,13) -155.5814 -DE/DX = 0.0 ! ! D41 D(4,9,12,14) 88.5315 -DE/DX = 0.0 ! ! D42 D(10,9,12,3) -156.2268 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 80.5202 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -35.3669 -DE/DX = 0.0 ! ! D45 D(11,9,12,3) 88.1662 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -35.0868 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -150.9739 -DE/DX = 0.0 ! ! D48 D(3,12,13,21) -88.8554 -DE/DX = 0.0 ! ! D49 D(9,12,13,21) 36.3116 -DE/DX = 0.0 ! ! D50 D(14,12,13,21) 154.4879 -DE/DX = 0.0 ! ! D51 D(12,13,21,15) 40.8561 -DE/DX = 0.0 ! ! D52 D(18,15,21,13) -177.7852 -DE/DX = 0.0 ! ! D53 D(22,15,21,13) 59.5458 -DE/DX = 0.0 ! ! D54 D(23,15,21,13) -55.2128 -DE/DX = 0.0 ! ! D55 D(18,15,22,17) 117.9899 -DE/DX = 0.0 ! ! D56 D(21,15,22,17) -114.4561 -DE/DX = 0.0 ! ! D57 D(23,15,22,17) 1.5567 -DE/DX = 0.0 ! ! D58 D(18,15,23,16) -118.0539 -DE/DX = 0.0 ! ! D59 D(21,15,23,16) 114.442 -DE/DX = 0.0 ! ! D60 D(22,15,23,16) -1.5736 -DE/DX = 0.0 ! ! D61 D(19,16,17,3) 92.7456 -DE/DX = 0.0 ! ! D62 D(19,16,17,7) 94.8719 -DE/DX = 0.0 ! ! D63 D(19,16,17,20) -0.7081 -DE/DX = 0.0 ! ! D64 D(19,16,17,22) 179.2915 -DE/DX = 0.0 ! ! D65 D(23,16,17,3) -86.5763 -DE/DX = 0.0 ! ! D66 D(23,16,17,7) -84.45 -DE/DX = 0.0 ! ! D67 D(23,16,17,20) 179.97 -DE/DX = 0.0 ! ! D68 D(23,16,17,22) -0.0304 -DE/DX = 0.0 ! ! D69 D(17,16,23,15) 1.0261 -DE/DX = 0.0 ! ! D70 D(19,16,23,15) -178.47 -DE/DX = 0.0 ! ! D71 D(3,17,22,15) 82.3251 -DE/DX = 0.0 ! ! D72 D(7,17,22,15) 97.5922 -DE/DX = 0.0 ! ! D73 D(16,17,22,15) -0.9796 -DE/DX = 0.0 ! ! 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:02:48 2017.