Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3936. 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 19-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\endo_product_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=3,28=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63206 0.66935 1.47993 C 0.63207 -0.66937 1.47993 C 0.73142 -1.29454 0.10777 C 2.03448 -0.77802 -0.57056 C 2.03447 0.77804 -0.57055 C 0.7314 1.29454 0.10778 H 0.56614 1.27785 2.37784 H 0.56615 -1.27787 2.37783 H 0.71249 -2.38776 0.14194 H 2.90156 -1.16974 -0.03033 H 2.90154 1.16977 -0.03033 H 0.71246 2.38775 0.14196 H 2.09492 -1.16849 -1.5944 H 2.0949 1.16852 -1.5944 C -2.34469 -0.00001 0.28254 C -0.44031 -0.77677 -0.76361 C -0.44031 0.77678 -0.7636 H -2.24368 -0.00001 1.37766 H -0.34918 -1.18768 -1.77671 H -0.34919 1.1877 -1.77669 H -3.40513 -0.00001 0.00254 O -1.72667 1.14381 -0.27216 O -1.72666 -1.14381 -0.27218 Add virtual bond connecting atoms C16 and C3 Dist= 2.93D+00. Add virtual bond connecting atoms C17 and C6 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5561 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5572 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0998 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5536 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.097 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4251 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.097 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4384 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0536 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.508 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4383 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0537 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.508 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2603 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5785 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.8281 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.0737 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0818 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.7831 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3713 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2269 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5395 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9791 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.8428 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.8348 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3714 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.979 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.8428 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2268 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.5395 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.8348 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2603 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5784 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.8284 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.0736 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.082 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.7828 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0605 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5252 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5252 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8178 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8178 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0376 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5233 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3541 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.7429 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9972 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9246 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2752 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5235 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.354 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 113.7428 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9972 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9246 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2751 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7586 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7586 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9421 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9422 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7517 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.0689 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 57.1271 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.3045 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.8749 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -122.8168 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7519 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.0686 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.1265 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.3045 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.875 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 122.8171 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.704 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.9342 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -176.371 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7895 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.1513 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 59.5435 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.9631 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -176.3987 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -59.7039 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 54.2203 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 177.2969 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.8118 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -62.0643 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 61.0123 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0965 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 177.8444 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -59.0789 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 60.8123 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.5753 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.8779 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.5752 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 118.5469 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.8779 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -118.5469 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7037 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7891 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.9637 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.9343 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.1511 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 176.3982 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 176.3709 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.5437 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 59.7034 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -54.2203 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -177.2971 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 62.8119 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 62.0645 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -61.0122 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 179.0967 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -177.8444 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 59.0789 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -60.8122 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5897 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4444 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4516 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5898 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4443 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4515 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.4978 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -122.4537 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.4979 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0484 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 122.4536 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.0486 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 106.8269 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8479 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1124 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -106.827 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8481 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1126 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.632060 0.669353 1.479935 2 6 0 0.632070 -0.669371 1.479930 3 6 0 0.731420 -1.294540 0.107772 4 6 0 2.034484 -0.778019 -0.570558 5 6 0 2.034473 0.778037 -0.570553 6 6 0 0.731403 1.294537 0.107783 7 1 0 0.566136 1.277847 2.377836 8 1 0 0.566151 -1.277873 2.377826 9 1 0 0.712493 -2.387759 0.141937 10 1 0 2.901557 -1.169740 -0.030334 11 1 0 2.901540 1.169765 -0.030327 12 1 0 0.712465 2.387755 0.141959 13 1 0 2.094919 -1.168491 -1.594404 14 1 0 2.094903 1.168517 -1.594397 15 6 0 -2.344689 -0.000006 0.282538 16 6 0 -0.440306 -0.776773 -0.763613 17 6 0 -0.440308 0.776781 -0.763602 18 1 0 -2.243680 -0.000013 1.377656 19 1 0 -0.349184 -1.187676 -1.776709 20 1 0 -0.349185 1.187700 -1.776691 21 1 0 -3.405134 -0.000005 0.002540 22 8 0 -1.726666 1.143810 -0.272160 23 8 0 -1.726662 -1.143812 -0.272175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338724 0.000000 3 C 2.397828 1.511134 0.000000 4 C 2.875100 2.486578 1.557210 0.000000 5 C 2.486579 2.875101 2.540403 1.556056 0.000000 6 C 1.511134 2.397830 2.589077 2.540405 1.557210 7 H 1.086664 2.145283 3.434776 3.882739 3.331489 8 H 2.145284 1.086664 2.276123 3.331490 3.882740 9 H 3.338060 2.179347 1.093916 2.201493 3.503932 10 H 3.288433 2.771613 2.178105 1.094121 2.199433 11 H 2.771614 3.288433 3.286532 2.199432 1.094121 12 H 2.179346 3.338061 3.682502 3.503932 2.201492 13 H 3.869004 3.441015 2.184588 1.097444 2.200204 14 H 3.441015 3.869005 3.289850 2.200205 1.097444 15 C 3.277626 3.277634 3.341976 4.528822 4.528816 16 C 2.876588 2.488978 1.549302 2.482309 2.929034 17 C 2.488970 2.876592 2.534287 2.929038 2.482299 18 H 2.954385 2.954392 3.484196 4.764821 4.764816 19 H 3.875194 3.440523 2.174947 2.702683 3.316724 20 H 3.440514 3.875197 3.298549 3.316729 2.702669 21 H 4.350824 4.350833 4.335663 5.524780 5.524773 22 O 2.976329 3.452691 3.483114 4.234231 3.790645 23 O 3.452685 2.976338 2.491836 3.790654 4.234226 6 7 8 9 10 6 C 0.000000 7 H 2.276123 0.000000 8 H 3.434778 2.555720 0.000000 9 H 3.682502 4.296200 2.500493 0.000000 10 H 3.286534 4.152609 3.356344 2.511025 0.000000 11 H 2.178104 3.356344 4.152611 4.180620 2.339506 12 H 1.093916 2.500491 4.296201 4.775514 4.180620 13 H 3.289851 4.909221 4.257665 2.532311 1.759824 14 H 2.184588 4.257666 4.909222 4.192017 2.926505 15 C 3.341963 3.807372 3.807383 3.881686 5.384167 16 C 2.534276 3.886270 3.336570 2.178128 3.443859 17 C 1.549286 3.336560 3.886275 3.487587 3.936329 18 H 3.484186 3.244742 3.244752 3.995909 5.461149 19 H 3.298539 4.916997 4.255131 2.499711 3.690184 20 H 2.174931 4.255119 4.917002 4.194305 4.378882 21 H 4.335649 4.800617 4.800629 4.761895 6.414336 22 O 2.491822 3.506763 4.259576 4.311954 5.179907 23 O 3.483102 4.259568 3.506776 2.769182 4.634606 11 12 13 14 15 11 H 0.000000 12 H 2.511022 0.000000 13 H 2.926503 4.192019 0.000000 14 H 1.759824 2.532312 2.337008 0.000000 15 C 5.384159 3.881669 4.959676 4.959667 0.000000 16 C 3.936325 3.487575 2.696483 3.301763 2.307482 17 C 3.443846 2.178110 3.301771 2.696474 2.307482 18 H 5.461143 3.995895 5.387200 5.387194 1.099767 19 H 4.378880 4.194293 2.450967 3.399771 3.103724 20 H 3.690166 2.499690 3.399781 2.450952 3.103724 21 H 6.414327 4.761875 5.845184 5.845174 1.096788 22 O 4.634592 2.769161 4.658280 4.043922 1.413491 23 O 5.179903 4.311939 4.043932 4.658272 1.413491 16 17 18 19 20 16 C 0.000000 17 C 1.553554 0.000000 18 H 2.905262 2.905261 0.000000 19 H 1.097045 2.212189 3.866482 0.000000 20 H 2.212190 1.097045 3.866481 2.375376 0.000000 21 H 3.159204 3.159203 1.799978 3.730298 3.730299 22 O 2.363236 1.425111 2.073048 3.097894 2.040341 23 O 1.425111 2.363237 2.073048 2.040342 3.097896 21 22 23 21 H 0.000000 22 O 2.049642 0.000000 23 O 2.049642 2.287622 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 0.632060 0.669353 1.479935 2 6 0 0.632070 -0.669371 1.479930 3 6 0 0.731420 -1.294540 0.107772 4 6 0 2.034484 -0.778019 -0.570558 5 6 0 2.034473 0.778037 -0.570553 6 6 0 0.731403 1.294537 0.107783 7 1 0 0.566136 1.277847 2.377836 8 1 0 0.566151 -1.277873 2.377826 9 1 0 0.712493 -2.387759 0.141937 10 1 0 2.901557 -1.169740 -0.030334 11 1 0 2.901540 1.169765 -0.030327 12 1 0 0.712465 2.387755 0.141959 13 1 0 2.094919 -1.168491 -1.594404 14 1 0 2.094903 1.168517 -1.594397 15 6 0 -2.344689 -0.000006 0.282538 16 6 0 -0.440306 -0.776773 -0.763613 17 6 0 -0.440308 0.776781 -0.763602 18 1 0 -2.243680 -0.000013 1.377656 19 1 0 -0.349184 -1.187676 -1.776709 20 1 0 -0.349185 1.187700 -1.776691 21 1 0 -3.405134 -0.000005 0.002540 22 8 0 -1.726666 1.143810 -0.272160 23 8 0 -1.726662 -1.143812 -0.272175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407695 1.1622689 1.0592229 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194420241832 1.264894366347 2.796671730167 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194420241832 1.264894366347 2.796671730167 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194420241832 1.264894366347 2.796671730167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194420241832 1.264894366347 2.796671730167 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.194438722644 -1.264927228893 2.796662583892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.194438722644 -1.264927228893 2.796662583892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.194438722644 -1.264927228893 2.796662583892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.194438722644 -1.264927228893 2.796662583892 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382183221485 -2.446325746970 0.203659677255 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382183221485 -2.446325746970 0.203659677255 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382183221485 -2.446325746970 0.203659677255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382183221485 -2.446325746970 0.203659677255 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.844618127963 -1.470243366153 -1.078197494575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.844618127963 -1.470243366153 -1.078197494575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.844618127963 -1.470243366153 -1.078197494575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.844618127963 -1.470243366153 -1.078197494575 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.844596661499 1.470277096069 -1.078188121533 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.844596661499 1.470277096069 -1.078188121533 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.844596661499 1.470277096069 -1.078188121533 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.844596661499 1.470277096069 -1.078188121533 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.382150927437 2.446319945196 0.203679538277 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.382150927437 2.446319945196 0.203679538277 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.382150927437 2.446319945196 0.203679538277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.382150927437 2.446319945196 0.203679538277 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.069841142885 2.414781039735 4.493459527193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.069841142885 2.414781039735 4.493459527193 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.069870791334 -2.414830153857 4.493440308678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.069870791334 -2.414830153857 4.493440308678 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.346415807470 -4.512210052357 0.268221244619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.346415807470 -4.512210052357 0.268221244619 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.483147255475 -2.210488663729 -0.057323539252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.483147255475 -2.210488663729 -0.057323539252 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.483116284104 2.210536093240 -0.057309063950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.483116284104 2.210536093240 -0.057309063950 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346363237820 4.512202871103 0.268262761902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.346363237820 4.512202871103 0.268262761902 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.958823216371 -2.208127866238 -3.012987813168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.958823216371 -2.208127866238 -3.012987813168 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.958792169409 2.208177620967 -3.012972922126 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.958792169409 2.208177620967 -3.012972922126 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430819435665 -0.000011204603 0.533919535698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.430819435665 -0.000011204603 0.533919535698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.430819435665 -0.000011204603 0.533919535698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430819435665 -0.000011204603 0.533919535698 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832057435207 -1.467888596004 -1.443020368399 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.832057435207 -1.467888596004 -1.443020368399 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.832057435207 -1.467888596004 -1.443020368399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832057435207 -1.467888596004 -1.443020368399 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.832061327220 1.467903317898 -1.442998353089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.832061327220 1.467903317898 -1.442998353089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.832061327220 1.467903317898 -1.442998353089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.832061327220 1.467903317898 -1.442998353089 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.239939861942 -0.000024810685 2.603392865658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.239939861942 -0.000024810685 2.603392865658 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.659861206032 -2.244382374186 -3.357494146851 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.659861206032 -2.244382374186 -3.357494146851 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.659864436205 2.244427709547 -3.357459262506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.659864436205 2.244427709547 -3.357459262506 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.434771085105 -0.000010296972 0.004800716038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.434771085105 -0.000010296972 0.004800716038 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262924956673 2.161486931106 -0.514308337680 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.262924956673 2.161486931106 -0.514308337680 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.262924956673 2.161486931106 -0.514308337680 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262924956673 2.161486931106 -0.514308337680 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262918986351 -2.161492257842 -0.514337042619 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.262918986351 -2.161492257842 -0.514337042619 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.262918986351 -2.161492257842 -0.514337042619 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262918986351 -2.161492257842 -0.514337042619 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9053244394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585709662 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-01 9.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-02 5.08D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-07 7.08D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.55D-10 1.93D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-13 4.97D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 Alpha occ. eigenvalues -- -10.19233 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07898 -0.98860 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74211 -0.63940 -0.61385 -0.59425 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42542 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39242 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32555 -0.30905 -0.30235 -0.26192 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09736 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13942 0.14528 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22468 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25688 0.28438 0.31687 0.34494 0.41228 Alpha virt. eigenvalues -- 0.41457 0.48268 0.50701 0.52714 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55995 0.56466 0.58143 0.59636 Alpha virt. eigenvalues -- 0.60765 0.61676 0.63712 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70831 0.73028 0.75259 Alpha virt. eigenvalues -- 0.79421 0.80297 0.81772 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85424 0.85600 0.85728 0.87662 Alpha virt. eigenvalues -- 0.88860 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94840 0.96236 0.96403 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07003 1.10728 1.10841 1.14719 1.17862 Alpha virt. eigenvalues -- 1.19556 1.21595 1.27202 1.28477 1.30085 Alpha virt. eigenvalues -- 1.38525 1.39305 1.47970 1.49595 1.50327 Alpha virt. eigenvalues -- 1.56650 1.61876 1.63612 1.68137 1.70706 Alpha virt. eigenvalues -- 1.70780 1.71251 1.74657 1.74992 1.76173 Alpha virt. eigenvalues -- 1.79890 1.83456 1.85151 1.86529 1.87802 Alpha virt. eigenvalues -- 1.92828 1.95747 1.95933 1.99935 2.01314 Alpha virt. eigenvalues -- 2.02659 2.04312 2.04567 2.05987 2.11050 Alpha virt. eigenvalues -- 2.11798 2.13722 2.21860 2.22233 2.24538 Alpha virt. eigenvalues -- 2.25089 2.28197 2.28511 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41740 2.42062 2.44675 2.45426 2.48374 Alpha virt. eigenvalues -- 2.49434 2.54687 2.58988 2.63040 2.66727 Alpha virt. eigenvalues -- 2.67458 2.69679 2.69991 2.70294 2.74318 Alpha virt. eigenvalues -- 2.81975 2.84354 2.87857 2.88833 2.93721 Alpha virt. eigenvalues -- 2.97032 3.14589 4.02867 4.18227 4.20390 Alpha virt. eigenvalues -- 4.27529 4.29376 4.41843 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72380 4.98115 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00002 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00039 -0.00207 9 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00108 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 19 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 23 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 27 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 28 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 29 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 32 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 33 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00328 -0.00560 37 3PX 0.00018 0.00029 0.00020 -0.00183 0.00267 38 3PY -0.00005 -0.00016 -0.00067 0.00047 -0.00144 39 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 47 2S 0.00012 0.00009 -0.00006 -0.00018 0.00024 48 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 49 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 51 3S -0.00068 -0.00046 0.00016 0.00055 -0.00079 52 3PX 0.00045 0.00025 -0.00025 -0.00044 0.00097 53 3PY -0.00011 0.00007 0.00014 -0.00010 0.00025 54 3PZ 0.00013 0.00001 -0.00002 -0.00038 0.00078 55 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 57 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 58 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00009 62 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 63 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 64 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 66 3S 0.00065 -0.00049 0.00016 0.00054 0.00079 67 3PX -0.00044 0.00028 -0.00025 -0.00044 -0.00097 68 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 69 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 70 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 72 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 74 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00001 0.00001 0.00004 0.00137 0.00137 77 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 78 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 79 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 80 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 81 3S -0.00011 0.00000 -0.00110 0.00325 0.00561 82 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00268 83 3PY -0.00004 0.00017 0.00067 -0.00046 -0.00144 84 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 85 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 86 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 87 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 88 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 89 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 92 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 94 2S 0.00002 0.00008 -0.00001 0.00026 -0.00057 95 9 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 96 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 97 10 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 98 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 100 2S 0.00014 -0.00007 0.00011 0.00041 0.00062 101 12 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 102 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 106 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00001 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 110 2PY -0.00044 0.00001 0.00000 0.00000 -0.00016 111 2PZ -0.00001 -0.00021 -0.00058 -0.00010 0.00000 112 3S -0.00007 -0.00295 -0.01382 0.00293 0.00001 113 3PX -0.00002 -0.00061 -0.00077 0.00182 0.00000 114 3PY 0.00122 -0.00003 0.00000 0.00000 -0.00006 115 3PZ 0.00002 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00001 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ 0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70381 -0.70097 123 2S 0.00011 0.00017 -0.00039 0.03522 -0.03637 124 2PX -0.00026 -0.00020 -0.00001 -0.00041 0.00029 125 2PY -0.00010 -0.00010 -0.00016 0.00008 0.00005 126 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 127 3S -0.00160 -0.00116 0.00121 -0.01059 0.02514 128 3PX 0.00143 0.00070 -0.00080 -0.00035 0.00035 129 3PY 0.00031 0.00040 0.00052 0.00066 0.00479 130 3PZ -0.00047 -0.00006 0.00087 -0.00145 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00612 0.00581 132 4YY 0.00010 0.00000 -0.00007 -0.00644 0.00581 133 4ZZ 0.00004 0.00001 -0.00007 -0.00611 0.00572 134 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 135 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 136 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 137 17 C 1S -0.00001 0.00000 -0.00018 0.70062 0.70415 138 2S -0.00010 0.00017 -0.00039 0.03505 0.03653 139 2PX 0.00025 -0.00021 -0.00001 -0.00041 -0.00029 140 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 141 2PZ -0.00011 0.00007 -0.00002 0.00037 0.00042 142 3S 0.00154 -0.00124 0.00121 -0.01047 -0.02518 143 3PX -0.00140 0.00077 -0.00080 -0.00035 -0.00035 144 3PY 0.00029 -0.00042 -0.00052 -0.00068 0.00479 145 3PZ 0.00046 -0.00008 0.00087 -0.00143 -0.00405 146 4XX -0.00017 0.00012 0.00012 -0.00610 -0.00584 147 4YY -0.00010 0.00001 -0.00007 -0.00642 -0.00584 148 4ZZ -0.00004 0.00001 -0.00007 -0.00608 -0.00575 149 4XY 0.00006 -0.00008 0.00004 -0.00006 0.00001 150 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 151 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00003 0.00287 -0.00048 0.00000 154 19 H 1S 0.00006 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00003 0.00010 0.00025 0.00154 0.00121 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00010 0.00232 0.00039 0.00000 160 22 O 1S -0.68405 0.71939 -0.00008 -0.00006 -0.00017 161 2S -0.01767 0.01866 -0.00003 -0.00006 -0.00059 162 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 163 2PY 0.00058 -0.00058 0.00002 -0.00001 0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00930 0.00965 0.00131 0.00085 0.00504 166 3PX -0.00035 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-0.030761 -0.045468 3 C -0.045468 0.360490 5.082348 0.327563 -0.043916 0.008009 4 C -0.030761 -0.029878 0.327563 5.111676 0.351529 -0.043916 5 C -0.029878 -0.030761 -0.043916 0.351529 5.111678 0.327563 6 C 0.360490 -0.045468 0.008009 -0.043916 0.327563 5.082347 7 H 0.367825 -0.047094 0.005445 -0.000116 0.003025 -0.042703 8 H -0.047093 0.367825 -0.042704 0.003025 -0.000116 0.005445 9 H 0.006231 -0.036682 0.369224 -0.036565 0.005288 0.000148 10 H 0.002200 -0.004543 -0.025570 0.367225 -0.030266 0.001518 11 H -0.004543 0.002200 0.001518 -0.030266 0.367225 -0.025570 12 H -0.036682 0.006231 0.000148 0.005288 -0.036565 0.369224 13 H 0.000968 0.005205 -0.036323 0.360619 -0.032474 0.001132 14 H 0.005205 0.000968 0.001132 -0.032474 0.360619 -0.036323 15 C 0.001173 0.001173 0.000409 -0.000047 -0.000047 0.000409 16 C -0.028432 -0.026693 0.343239 -0.033791 -0.016253 -0.048106 17 C -0.026693 -0.028431 -0.048106 -0.016253 -0.033792 0.343240 18 H 0.001422 0.001422 0.002647 -0.000086 -0.000086 0.002647 19 H 0.000872 0.005960 -0.064674 0.000161 0.000491 0.002840 20 H 0.005960 0.000872 0.002840 0.000491 0.000161 -0.064675 21 H 0.000368 0.000367 -0.000444 0.000014 0.000014 -0.000444 22 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 23 O -0.000937 0.005344 -0.049855 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.367825 -0.047093 0.006231 0.002200 -0.004543 -0.036682 2 C -0.047094 0.367825 -0.036682 -0.004543 0.002200 0.006231 3 C 0.005445 -0.042704 0.369224 -0.025570 0.001518 0.000148 4 C -0.000116 0.003025 -0.036565 0.367225 -0.030266 0.005288 5 C 0.003025 -0.000116 0.005288 -0.030266 0.367225 -0.036565 6 C -0.042703 0.005445 0.000148 0.001518 -0.025570 0.369224 7 H 0.592190 -0.006756 -0.000137 -0.000009 0.000506 -0.005659 8 H -0.006756 0.592190 -0.005659 0.000506 -0.000009 -0.000137 9 H -0.000137 -0.005659 0.606809 -0.002561 -0.000133 0.000001 10 H -0.000009 0.000506 -0.002561 0.583374 -0.009860 -0.000133 11 H 0.000506 -0.000009 -0.000133 -0.009860 0.583374 -0.002562 12 H -0.005659 -0.000137 0.000001 -0.000133 -0.002562 0.606810 13 H 0.000018 -0.000170 -0.001859 -0.036781 0.004278 -0.000157 14 H -0.000170 0.000018 -0.000157 0.004278 -0.036780 -0.001859 15 C -0.000082 -0.000082 -0.000365 0.000002 0.000002 -0.000365 16 C 0.000063 0.002308 -0.037269 0.003784 0.000220 0.005482 17 C 0.002308 0.000063 0.005481 0.000220 0.003784 -0.037270 18 H 0.000313 0.000313 0.000090 0.000001 0.000001 0.000090 19 H 0.000019 -0.000173 -0.003933 -0.000230 0.000020 -0.000193 20 H -0.000174 0.000019 -0.000193 0.000020 -0.000230 -0.003933 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O 0.000133 -0.000027 -0.000065 0.000001 -0.000061 0.000431 23 O -0.000027 0.000133 0.000431 -0.000061 0.000001 -0.000065 13 14 15 16 17 18 1 C 0.000968 0.005205 0.001173 -0.028432 -0.026693 0.001422 2 C 0.005205 0.000968 0.001173 -0.026693 -0.028431 0.001422 3 C -0.036323 0.001132 0.000409 0.343239 -0.048106 0.002647 4 C 0.360619 -0.032474 -0.000047 -0.033791 -0.016253 -0.000086 5 C -0.032474 0.360619 -0.000047 -0.016253 -0.033792 -0.000086 6 C 0.001132 -0.036323 0.000409 -0.048106 0.343240 0.002647 7 H 0.000018 -0.000170 -0.000082 0.000063 0.002308 0.000313 8 H -0.000170 0.000018 -0.000082 0.002308 0.000063 0.000313 9 H -0.001859 -0.000157 -0.000365 -0.037269 0.005481 0.000090 10 H -0.036781 0.004278 0.000002 0.003784 0.000220 0.000001 11 H 0.004278 -0.036780 0.000002 0.000220 0.003784 0.000001 12 H -0.000157 -0.001859 -0.000365 0.005482 -0.037270 0.000090 13 H 0.605975 -0.008682 -0.000008 -0.005205 0.001436 -0.000003 14 H -0.008682 0.605975 -0.000008 0.001436 -0.005205 -0.000003 15 C -0.000008 -0.000008 4.639500 -0.059573 -0.059573 0.358841 16 C -0.005205 0.001436 -0.059573 4.892618 0.331142 0.001239 17 C 0.001436 -0.005205 -0.059573 0.331142 4.892616 0.001239 18 H -0.000003 -0.000003 0.358841 0.001239 0.001239 0.673713 19 H 0.006534 -0.000441 0.006306 0.365725 -0.034817 -0.000527 20 H -0.000441 0.006534 0.006306 -0.034817 0.365726 -0.000527 21 H 0.000000 0.000000 0.364972 0.003248 0.003248 -0.069907 22 O 0.000001 0.000069 0.264806 -0.036356 0.246261 -0.049630 23 O 0.000069 0.000001 0.264806 0.246261 -0.036355 -0.049630 19 20 21 22 23 1 C 0.000872 0.005960 0.000368 0.005344 -0.000937 2 C 0.005960 0.000872 0.000367 -0.000937 0.005344 3 C -0.064674 0.002840 -0.000444 0.000024 -0.049855 4 C 0.000161 0.000491 0.000014 0.000215 0.002811 5 C 0.000491 0.000161 0.000014 0.002811 0.000215 6 C 0.002840 -0.064675 -0.000444 -0.049857 0.000024 7 H 0.000019 -0.000174 -0.000003 0.000133 -0.000027 8 H -0.000173 0.000019 -0.000003 -0.000027 0.000133 9 H -0.003933 -0.000193 -0.000004 -0.000065 0.000431 10 H -0.000230 0.000020 0.000000 0.000001 -0.000061 11 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 12 H -0.000193 -0.003933 -0.000004 0.000431 -0.000065 13 H 0.006534 -0.000441 0.000000 0.000001 0.000069 14 H -0.000441 0.006534 0.000000 0.000069 0.000001 15 C 0.006306 0.006306 0.364972 0.264806 0.264806 16 C 0.365725 -0.034817 0.003248 -0.036356 0.246261 17 C -0.034817 0.365726 0.003248 0.246261 -0.036355 18 H -0.000527 -0.000527 -0.069907 -0.049630 -0.049630 19 H 0.627295 -0.005574 0.000260 0.002297 -0.041636 20 H -0.005574 0.627296 0.000260 -0.041636 0.002297 21 H 0.000260 0.000260 0.627442 -0.034082 -0.034082 22 O 0.002297 -0.041636 -0.034082 8.247664 -0.048663 23 O -0.041636 0.002297 -0.034082 -0.048663 8.247663 Mulliken charges: 1 1 C -0.114000 2 C -0.113998 3 C -0.147976 4 C -0.276465 5 C -0.276466 6 C -0.147974 7 H 0.131083 8 H 0.131083 9 H 0.131877 10 H 0.146885 11 H 0.146885 12 H 0.131877 13 H 0.135868 14 H 0.135867 15 C 0.211444 16 C 0.129731 17 C 0.129731 18 H 0.126421 19 H 0.133418 20 H 0.133418 21 H 0.138777 22 O -0.508744 23 O -0.508743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017083 2 C 0.017085 3 C -0.016100 4 C 0.006288 5 C 0.006287 6 C -0.016097 15 C 0.476643 16 C 0.263149 17 C 0.263149 22 O -0.508744 23 O -0.508743 APT charges: 1 1 C -0.512514 2 C -0.512507 3 C -0.524529 4 C -0.966391 5 C -0.966391 6 C -0.524524 7 H 0.554058 8 H 0.554059 9 H 0.494418 10 H 0.542680 11 H 0.542679 12 H 0.494415 13 H 0.436669 14 H 0.436669 15 C -0.599366 16 C -0.292122 17 C -0.292118 18 H 0.332388 19 H 0.448884 20 H 0.448883 21 H 0.633172 22 O -0.364256 23 O -0.364255 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041544 2 C 0.041552 3 C -0.030111 4 C 0.012959 5 C 0.012957 6 C -0.030109 15 C 0.366195 16 C 0.156761 17 C 0.156764 22 O -0.364256 23 O -0.364255 Electronic spatial extent (au): = 1343.1159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6761 Y= 0.0000 Z= 0.0873 Tot= 1.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8813 YY= -66.7226 ZZ= -62.1816 XY= 0.0000 XZ= -1.9484 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9528 YY= -1.7941 ZZ= 2.7469 XY= 0.0000 XZ= -1.9484 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3663 YYY= 0.0000 ZZZ= -1.2855 XYY= 6.8167 XXY= -0.0001 XXZ= 3.2826 XZZ= -5.0457 YZZ= 0.0000 YYZ= 1.6169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7473 YYYY= -445.5887 ZZZZ= -349.6595 XXXY= 0.0002 XXXZ= -5.4123 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 2.3132 ZZZY= 0.0001 XXYY= -250.0592 XXZZ= -222.8250 YYZZ= -128.5647 XXYZ= -0.0001 YYXZ= 0.8272 ZZXY= -0.0001 N-N= 6.749053244394D+02 E-N=-2.515051084211D+03 KE= 4.960198246904D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147997 29.025982 2 O -19.147993 29.025870 3 O -10.270329 15.888441 4 O -10.237733 15.886679 5 O -10.237547 15.894772 6 O -10.192327 15.894562 7 O -10.192299 15.885562 8 O -10.188888 15.882879 9 O -10.188708 15.889438 10 O -10.182194 15.875088 11 O -10.181343 15.888673 12 O -1.078981 2.271053 13 O -0.988603 2.734650 14 O -0.863267 1.364132 15 O -0.751963 1.611640 16 O -0.750889 1.498659 17 O -0.742106 1.487892 18 O -0.639402 1.697295 19 O -0.613846 1.655332 20 O -0.594248 1.496188 21 O -0.592825 1.385394 22 O -0.528681 1.004303 23 O -0.499167 1.573283 24 O -0.497082 1.188427 25 O -0.482780 1.454977 26 O -0.463443 1.149614 27 O -0.438169 1.470982 28 O -0.425422 1.185453 29 O -0.410130 1.248002 30 O -0.400066 1.349240 31 O -0.392425 1.552854 32 O -0.380531 1.272476 33 O -0.377135 1.418292 34 O -0.348733 1.567525 35 O -0.344951 1.573733 36 O -0.325552 2.237749 37 O -0.309047 1.459814 38 O -0.302350 1.579788 39 O -0.261916 1.611688 40 O -0.257652 2.138168 41 O -0.232192 1.733364 42 V 0.017480 1.384863 43 V 0.076167 0.907103 44 V 0.097356 1.289712 45 V 0.116765 0.925703 46 V 0.126810 1.647628 47 V 0.139419 1.037265 48 V 0.145279 1.227233 49 V 0.145502 1.325874 50 V 0.161936 1.279543 51 V 0.163581 1.436773 52 V 0.165178 1.462889 53 V 0.184121 1.230962 54 V 0.185453 1.244193 55 V 0.195120 1.330651 56 V 0.206791 1.719018 57 V 0.211619 1.643315 58 V 0.224683 1.678225 59 V 0.228386 1.345041 60 V 0.238387 2.263859 61 V 0.239817 1.342364 62 V 0.256876 1.672088 63 V 0.284380 1.908994 64 V 0.316866 2.133912 65 V 0.344943 1.940838 66 V 0.412279 2.093361 67 V 0.414567 2.297556 68 V 0.482676 1.591819 69 V 0.507013 2.120421 70 V 0.527145 1.955599 71 V 0.535601 1.883944 72 V 0.540820 2.627112 73 V 0.559946 2.118380 74 V 0.564660 2.335504 75 V 0.581430 1.864811 76 V 0.596361 2.428442 77 V 0.607649 2.275505 78 V 0.616762 2.488645 79 V 0.637122 2.072649 80 V 0.638983 2.727346 81 V 0.655240 2.555915 82 V 0.686241 2.595819 83 V 0.686545 2.258284 84 V 0.708311 2.306649 85 V 0.730279 2.110529 86 V 0.752585 2.250218 87 V 0.794206 2.417597 88 V 0.802965 2.483112 89 V 0.817723 2.355981 90 V 0.825673 2.815825 91 V 0.838855 2.570327 92 V 0.841869 2.706087 93 V 0.854244 2.520730 94 V 0.856004 2.397987 95 V 0.857280 2.699792 96 V 0.876619 2.743640 97 V 0.888604 2.396606 98 V 0.889519 2.818870 99 V 0.899347 2.612438 100 V 0.919008 2.545541 101 V 0.931554 2.696985 102 V 0.948399 2.792825 103 V 0.962359 2.762705 104 V 0.964032 2.503838 105 V 0.977214 2.597666 106 V 1.008662 2.595951 107 V 1.070033 2.655170 108 V 1.107284 2.603963 109 V 1.108410 2.750400 110 V 1.147188 2.600338 111 V 1.178616 2.470471 112 V 1.195557 2.769969 113 V 1.215946 2.252847 114 V 1.272021 2.385713 115 V 1.284774 2.421355 116 V 1.300850 2.671058 117 V 1.385246 2.960418 118 V 1.393053 2.854356 119 V 1.479700 2.625856 120 V 1.495951 2.645287 121 V 1.503274 2.698825 122 V 1.566499 2.836100 123 V 1.618757 2.806163 124 V 1.636121 2.820384 125 V 1.681366 2.894337 126 V 1.707061 3.007456 127 V 1.707801 2.952935 128 V 1.712508 3.023244 129 V 1.746566 3.099246 130 V 1.749919 3.004499 131 V 1.761728 3.038184 132 V 1.798905 3.075258 133 V 1.834563 3.160291 134 V 1.851515 3.052903 135 V 1.865290 3.147673 136 V 1.878018 3.566784 137 V 1.928278 3.416722 138 V 1.957471 3.268111 139 V 1.959328 3.422245 140 V 1.999348 3.446684 141 V 2.013137 3.953191 142 V 2.026590 3.614484 143 V 2.043120 3.411172 144 V 2.045675 3.627770 145 V 2.059866 3.704420 146 V 2.110499 3.472657 147 V 2.117979 3.452137 148 V 2.137223 3.626201 149 V 2.218596 3.816750 150 V 2.222325 3.630768 151 V 2.245377 3.724099 152 V 2.250886 3.949362 153 V 2.281975 3.636122 154 V 2.285113 3.655392 155 V 2.310640 3.675930 156 V 2.364156 3.797202 157 V 2.417400 3.755033 158 V 2.420618 3.907026 159 V 2.446755 3.920731 160 V 2.454263 3.866030 161 V 2.483737 3.935928 162 V 2.494340 3.967399 163 V 2.546869 4.033951 164 V 2.589885 4.107097 165 V 2.630398 4.335051 166 V 2.667274 4.166528 167 V 2.674576 4.225321 168 V 2.696794 4.184029 169 V 2.699912 4.172504 170 V 2.702938 4.205326 171 V 2.743184 4.380247 172 V 2.819751 4.336384 173 V 2.843543 4.520583 174 V 2.878568 4.677281 175 V 2.888331 4.567202 176 V 2.937209 4.677323 177 V 2.970318 4.504380 178 V 3.145887 5.105333 179 V 4.028666 10.807915 180 V 4.182272 10.211188 181 V 4.203895 10.679366 182 V 4.275292 10.184705 183 V 4.293760 10.399058 184 V 4.418426 10.691508 185 V 4.422063 10.511314 186 V 4.564729 10.565217 187 V 4.570091 10.684292 188 V 4.723801 11.154726 189 V 4.981155 11.892808 Total kinetic energy from orbitals= 4.960198246904D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.209 0.000 141.877 -5.900 0.000 125.785 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 0.000002818 0.000002482 -0.000016819 2 6 0.000002197 -0.000002342 -0.000017602 3 6 -0.000019500 0.000007520 0.000010939 4 6 0.000009839 0.000008211 -0.000002304 5 6 0.000010711 -0.000008130 -0.000001731 6 6 -0.000015203 -0.000005343 0.000014089 7 1 0.000001414 -0.000000430 0.000000933 8 1 0.000001524 0.000000518 0.000000931 9 1 0.000000074 -0.000000592 0.000001260 10 1 -0.000003254 -0.000001415 0.000000829 11 1 -0.000003217 0.000001534 0.000000773 12 1 0.000000649 0.000000901 0.000001694 13 1 -0.000000131 -0.000001495 0.000001879 14 1 -0.000000210 0.000001437 0.000001876 15 6 0.000000965 0.000000079 0.000002784 16 6 -0.000003788 -0.000023272 0.000014928 17 6 -0.000007210 0.000020752 0.000011913 18 1 0.000002070 -0.000000014 -0.000006360 19 1 -0.000000417 0.000000727 -0.000001118 20 1 -0.000000813 -0.000001076 -0.000001641 21 1 0.000004316 -0.000000019 -0.000009049 22 8 0.000008070 -0.000004091 -0.000004006 23 8 0.000009094 0.000004058 -0.000004199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023272 RMS 0.000007435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016662 RMS 0.000003579 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 --- 0.00160 0.00354 0.00462 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02606 0.02745 0.03355 Eigenvalues --- 0.03884 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06335 Eigenvalues --- 0.06823 0.06829 0.07810 0.08036 0.08551 Eigenvalues --- 0.08625 0.08783 0.09607 0.09855 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11523 0.12400 Eigenvalues --- 0.17100 0.17397 0.19647 0.20339 0.22138 Eigenvalues --- 0.22977 0.24100 0.24606 0.24665 0.27051 Eigenvalues --- 0.27548 0.29846 0.30180 0.31518 0.32393 Eigenvalues --- 0.32907 0.32978 0.33284 0.33619 0.33939 Eigenvalues --- 0.34010 0.34080 0.34312 0.35091 0.35991 Eigenvalues --- 0.36084 0.39995 0.53280 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D36 1 0.20300 0.19846 0.19846 0.19393 0.17607 D38 D37 D41 D76 D75 1 0.17607 0.17154 0.17154 0.16680 0.15763 RFO step: Lambda0=1.604908715D-03 Lambda=-1.57749617D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04736769 RMS(Int)= 0.00149190 Iteration 2 RMS(Cart)= 0.00175307 RMS(Int)= 0.00038031 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00038030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 -0.00002 2.52980 R2 2.85563 -0.00002 0.00000 -0.00054 -0.00055 2.85508 R3 2.05350 0.00000 0.00000 -0.00020 -0.00020 2.05330 R4 2.85563 -0.00002 0.00000 0.00041 0.00040 2.85603 R5 2.05350 0.00000 0.00000 0.00020 0.00020 2.05370 R6 2.94270 0.00001 0.00000 -0.00027 -0.00017 2.94253 R7 2.06720 0.00000 0.00000 0.00004 0.00004 2.06724 R8 2.92776 -0.00001 0.00000 0.00067 0.00057 2.92833 R9 2.94052 0.00000 0.00000 -0.00002 0.00026 2.94078 R10 2.06759 0.00000 0.00000 0.00005 0.00005 2.06764 R11 2.07387 0.00000 0.00000 -0.00045 -0.00045 2.07341 R12 2.94270 0.00001 0.00000 0.00038 0.00048 2.94318 R13 2.06759 0.00000 0.00000 -0.00006 -0.00006 2.06753 R14 2.07387 0.00000 0.00000 0.00045 0.00045 2.07432 R15 2.06720 0.00000 0.00000 -0.00003 -0.00003 2.06717 R16 2.92773 -0.00001 0.00000 -0.00077 -0.00085 2.92688 R17 2.07826 -0.00001 0.00000 -0.00001 -0.00001 2.07824 R18 2.07263 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.67111 -0.00001 0.00000 0.00140 0.00207 2.67318 R20 2.67111 0.00000 0.00000 -0.00142 -0.00076 2.67035 R21 2.93579 0.00001 0.00000 0.00007 -0.00101 2.93478 R22 2.07311 0.00000 0.00000 -0.00080 -0.00080 2.07232 R23 2.69307 -0.00001 0.00000 -0.00176 -0.00197 2.69110 R24 2.07311 0.00000 0.00000 0.00081 0.00081 2.07393 R25 2.69307 -0.00001 0.00000 0.00164 0.00143 2.69450 A1 1.99733 0.00000 0.00000 0.00012 -0.00019 1.99713 A2 2.16514 0.00000 0.00000 -0.00014 -0.00003 2.16511 A3 2.12071 0.00000 0.00000 0.00000 0.00011 2.12082 A4 1.99732 0.00000 0.00000 -0.00010 -0.00041 1.99692 A5 2.16515 0.00000 0.00000 0.00009 0.00020 2.16534 A6 2.12071 0.00000 0.00000 0.00002 0.00012 2.12083 A7 1.88950 0.00000 0.00000 -0.01303 -0.01311 1.87638 A8 1.96486 0.00000 0.00000 0.00094 0.00083 1.96569 A9 1.89941 0.00000 0.00000 0.01065 0.01068 1.91009 A10 1.93860 0.00000 0.00000 0.00157 0.00192 1.94052 A11 1.85148 0.00000 0.00000 0.00273 0.00224 1.85372 A12 1.91608 0.00000 0.00000 -0.00262 -0.00238 1.91370 A13 1.90889 0.00000 0.00000 -0.00274 -0.00395 1.90494 A14 1.90637 0.00000 0.00000 -0.00860 -0.00828 1.89809 A15 1.91182 0.00000 0.00000 0.00957 0.00996 1.92179 A16 1.93695 0.00000 0.00000 -0.00300 -0.00269 1.93427 A17 1.93457 0.00000 0.00000 0.00285 0.00316 1.93773 A18 1.86462 0.00000 0.00000 0.00204 0.00188 1.86650 A19 1.90889 0.00000 0.00000 0.00274 0.00155 1.91044 A20 1.93695 0.00000 0.00000 0.00305 0.00338 1.94033 A21 1.93457 0.00000 0.00000 -0.00281 -0.00252 1.93205 A22 1.90637 0.00000 0.00000 0.00853 0.00888 1.91525 A23 1.91183 0.00000 0.00000 -0.00960 -0.00926 1.90256 A24 1.86462 0.00000 0.00000 -0.00203 -0.00219 1.86243 A25 1.88950 0.00000 0.00000 0.01295 0.01286 1.90236 A26 1.96486 0.00000 0.00000 -0.00093 -0.00105 1.96382 A27 1.89941 0.00000 0.00000 -0.01056 -0.01051 1.88891 A28 1.93860 0.00000 0.00000 -0.00160 -0.00125 1.93735 A29 1.85148 0.00000 0.00000 -0.00276 -0.00326 1.84821 A30 1.91607 0.00000 0.00000 0.00266 0.00292 1.91899 A31 1.92092 0.00001 0.00000 0.00005 0.00006 1.92098 A32 1.92903 0.00000 0.00000 -0.00415 -0.00429 1.92474 A33 1.92903 0.00000 0.00000 0.00412 0.00401 1.93304 A34 1.89923 0.00000 0.00000 0.00423 0.00439 1.90362 A35 1.89923 0.00000 0.00000 -0.00429 -0.00415 1.89508 A36 1.88561 0.00001 0.00000 0.00003 0.00001 1.88562 A37 1.91154 0.00000 0.00000 0.00188 0.00118 1.91273 A38 1.90859 0.00000 0.00000 -0.00529 -0.00524 1.90335 A39 1.98519 0.00000 0.00000 0.00793 0.00895 1.99414 A40 1.95472 0.00000 0.00000 0.00072 0.00104 1.95576 A41 1.83128 0.00000 0.00000 -0.00110 -0.00186 1.82941 A42 1.87230 0.00000 0.00000 -0.00389 -0.00381 1.86849 A43 1.91155 0.00000 0.00000 -0.00189 -0.00261 1.90893 A44 1.90859 0.00000 0.00000 0.00530 0.00540 1.91398 A45 1.98519 0.00000 0.00000 -0.00788 -0.00689 1.97830 A46 1.95472 0.00000 0.00000 -0.00079 -0.00047 1.95425 A47 1.83128 0.00000 0.00000 0.00109 0.00033 1.83161 A48 1.87230 0.00000 0.00000 0.00391 0.00398 1.87629 A49 1.89820 0.00000 0.00000 0.00471 0.00323 1.90143 A50 1.89820 0.00000 0.00000 -0.00464 -0.00608 1.89211 D1 0.00000 0.00000 0.00000 0.02242 0.02242 0.02242 D2 -3.14058 0.00000 0.00000 0.00704 0.00713 -3.13345 D3 3.14058 0.00000 0.00000 0.00727 0.00717 -3.13543 D4 0.00000 0.00000 0.00000 -0.00812 -0.00812 -0.00811 D5 -1.00796 0.00000 0.00000 -0.00122 -0.00098 -1.00894 D6 3.12534 0.00000 0.00000 -0.00779 -0.00792 3.11742 D7 0.99706 0.00000 0.00000 -0.00313 -0.00361 0.99345 D8 2.13462 0.00000 0.00000 0.01351 0.01384 2.14845 D9 -0.01527 0.00000 0.00000 0.00694 0.00690 -0.00837 D10 -2.14356 0.00000 0.00000 0.01160 0.01121 -2.13234 D11 1.00796 0.00000 0.00000 -0.00117 -0.00141 1.00656 D12 -3.12534 0.00000 0.00000 -0.00784 -0.00769 -3.13303 D13 -0.99705 0.00000 0.00000 -0.00306 -0.00258 -0.99963 D14 -2.13462 0.00000 0.00000 0.01378 0.01345 -2.12116 D15 0.01527 0.00000 0.00000 0.00712 0.00717 0.02244 D16 2.14356 0.00000 0.00000 0.01189 0.01227 2.15583 D17 -0.95477 0.00000 0.00000 -0.05752 -0.05744 -1.01221 D18 1.16822 0.00000 0.00000 -0.06833 -0.06829 1.09994 D19 -3.07825 0.00000 0.00000 -0.06535 -0.06515 3.13978 D20 -3.12047 0.00000 0.00000 -0.05077 -0.05078 3.11194 D21 -0.99748 0.00000 0.00000 -0.06157 -0.06162 -1.05910 D22 1.03923 0.00000 0.00000 -0.05859 -0.05849 0.98074 D23 1.08146 0.00000 0.00000 -0.05012 -0.05033 1.03113 D24 -3.07874 0.00000 0.00000 -0.06092 -0.06117 -3.13991 D25 -1.04203 0.00000 0.00000 -0.05795 -0.05804 -1.10006 D26 0.94632 0.00000 0.00000 -0.04993 -0.05009 0.89623 D27 3.09442 0.00000 0.00000 -0.05127 -0.05144 3.04297 D28 -1.09627 0.00000 0.00000 -0.05476 -0.05416 -1.15044 D29 -1.08323 0.00000 0.00000 -0.04140 -0.04122 -1.12445 D30 1.06487 0.00000 0.00000 -0.04273 -0.04257 1.02230 D31 -3.12582 0.00000 0.00000 -0.04623 -0.04529 3.11207 D32 3.10397 0.00000 0.00000 -0.04345 -0.04353 3.06044 D33 -1.03112 0.00000 0.00000 -0.04478 -0.04488 -1.07600 D34 1.06138 0.00000 0.00000 -0.04828 -0.04760 1.01378 D35 0.00000 0.00000 0.00000 0.07959 0.07955 0.07955 D36 2.10444 0.00000 0.00000 0.09393 0.09384 2.19828 D37 -2.10972 0.00000 0.00000 0.09155 0.09165 -2.01807 D38 -2.10443 0.00000 0.00000 0.09399 0.09404 -2.01039 D39 0.00000 0.00000 0.00000 0.10833 0.10834 0.10834 D40 2.06903 0.00000 0.00000 0.10595 0.10614 2.17518 D41 2.10972 0.00000 0.00000 0.09153 0.09139 2.20111 D42 -2.06903 0.00000 0.00000 0.10588 0.10569 -1.96335 D43 0.00000 0.00000 0.00000 0.10349 0.10349 0.10349 D44 0.95476 0.00000 0.00000 -0.05750 -0.05755 0.89721 D45 3.12046 0.00000 0.00000 -0.05081 -0.05077 3.06969 D46 -1.08147 0.00000 0.00000 -0.05015 -0.04991 -1.13138 D47 -1.16822 0.00000 0.00000 -0.06832 -0.06837 -1.23659 D48 0.99747 0.00000 0.00000 -0.06164 -0.06159 0.93589 D49 3.07873 0.00000 0.00000 -0.06097 -0.06073 3.01800 D50 3.07825 0.00000 0.00000 -0.06530 -0.06549 3.01276 D51 -1.03923 0.00000 0.00000 -0.05861 -0.05871 -1.09795 D52 1.04202 0.00000 0.00000 -0.05795 -0.05786 0.98417 D53 -0.94632 0.00000 0.00000 -0.04985 -0.04967 -0.99599 D54 -3.09442 0.00000 0.00000 -0.05109 -0.05090 3.13787 D55 1.09627 0.00000 0.00000 -0.05466 -0.05525 1.04103 D56 1.08323 0.00000 0.00000 -0.04138 -0.04154 1.04169 D57 -1.06486 0.00000 0.00000 -0.04262 -0.04277 -1.10763 D58 3.12583 0.00000 0.00000 -0.04619 -0.04711 3.07872 D59 -3.10397 0.00000 0.00000 -0.04345 -0.04336 3.13585 D60 1.03112 0.00000 0.00000 -0.04470 -0.04459 0.98653 D61 -1.06137 0.00000 0.00000 -0.04826 -0.04894 -1.11031 D62 1.73817 0.00000 0.00000 0.03326 0.03331 1.77148 D63 -2.43376 0.00000 0.00000 0.03346 0.03352 -2.40025 D64 -0.37440 0.00000 0.00000 0.03070 0.03099 -0.34341 D65 -1.73817 0.00000 0.00000 0.03283 0.03274 -1.70543 D66 2.43376 0.00000 0.00000 0.03295 0.03285 2.46661 D67 0.37440 0.00000 0.00000 0.03025 0.02990 0.40430 D68 0.00000 0.00000 0.00000 0.06943 0.06940 0.06940 D69 2.12054 0.00000 0.00000 0.07431 0.07411 2.19465 D70 -2.13722 0.00000 0.00000 0.07920 0.07880 -2.05842 D71 -2.12054 0.00000 0.00000 0.07435 0.07453 -2.04601 D72 0.00000 0.00000 0.00000 0.07923 0.07924 0.07924 D73 2.02543 0.00000 0.00000 0.08412 0.08393 2.10935 D74 2.13722 0.00000 0.00000 0.07925 0.07962 2.21683 D75 -2.02543 0.00000 0.00000 0.08413 0.08433 -1.94110 D76 0.00000 0.00000 0.00000 0.08902 0.08901 0.08901 D77 1.86448 0.00000 0.00000 -0.06703 -0.06757 1.79691 D78 -0.22424 0.00000 0.00000 -0.07304 -0.07281 -0.29705 D79 -2.30580 0.00000 0.00000 -0.07144 -0.07125 -2.37705 D80 -1.86448 0.00000 0.00000 -0.06731 -0.06665 -1.93113 D81 0.22424 0.00000 0.00000 -0.07330 -0.07344 0.15080 D82 2.30580 0.00000 0.00000 -0.07178 -0.07189 2.23391 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.223281 0.001800 NO RMS Displacement 0.047369 0.001200 NO Predicted change in Energy= 2.284559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650935 0.682262 1.479705 2 6 0 0.614734 -0.655961 1.481028 3 6 0 0.711769 -1.284871 0.110183 4 6 0 2.038605 -0.791733 -0.538612 5 6 0 2.028322 0.763106 -0.602740 6 6 0 0.750959 1.303218 0.106003 7 1 0 0.598390 1.293205 2.376700 8 1 0 0.536554 -1.261917 2.379790 9 1 0 0.670759 -2.377497 0.144565 10 1 0 2.879017 -1.150687 0.063066 11 1 0 2.919908 1.184070 -0.128514 12 1 0 0.753950 2.396595 0.139694 13 1 0 2.153368 -1.226225 -1.539563 14 1 0 2.032169 1.108466 -1.644670 15 6 0 -2.343786 -0.034944 0.280599 16 6 0 -0.433278 -0.748441 -0.785574 17 6 0 -0.446648 0.803842 -0.739728 18 1 0 -2.243105 -0.118168 1.372573 19 1 0 -0.298548 -1.129176 -1.805117 20 1 0 -0.399116 1.244689 -1.743643 21 1 0 -3.404112 -0.007609 0.001490 22 8 0 -1.713715 1.144301 -0.181406 23 8 0 -1.736872 -1.136502 -0.363640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338712 0.000000 3 C 2.397686 1.511343 0.000000 4 C 2.858652 2.474832 1.557117 0.000000 5 C 2.498061 2.890341 2.536884 1.556195 0.000000 6 C 1.510844 2.397422 2.588389 2.542121 1.557464 7 H 1.086560 2.145166 3.434592 3.862671 3.347054 8 H 2.145476 1.086769 2.276475 3.315766 3.901484 9 H 3.338430 2.180129 1.093936 2.202812 3.502118 10 H 3.214174 2.717048 2.171909 1.094147 2.197632 11 H 2.826025 3.360084 3.320922 2.201970 1.094087 12 H 2.178343 3.337163 3.681826 3.503694 2.200800 13 H 3.874997 3.437523 2.191645 1.097203 2.202432 14 H 3.442554 3.859056 3.248234 2.198673 1.097682 15 C 3.304633 3.252619 3.305719 4.522078 4.531281 16 C 2.890314 2.498873 1.549603 2.484567 2.894422 17 C 2.478983 2.861698 2.535153 2.960201 2.479093 18 H 3.004603 2.910022 3.418495 4.737021 4.787860 19 H 3.869481 3.443366 2.171027 2.679587 3.231217 20 H 3.436408 3.877997 3.327072 3.397292 2.725075 21 H 4.370863 4.331341 4.310880 5.525371 5.520003 22 O 2.926489 3.380282 3.445123 4.237420 3.784927 23 O 3.522420 3.027172 2.498472 3.795222 4.224022 6 7 8 9 10 6 C 0.000000 7 H 2.275839 0.000000 8 H 3.434530 2.555872 0.000000 9 H 3.681791 4.296709 2.501751 0.000000 10 H 3.248404 4.065313 3.296470 2.527470 0.000000 11 H 2.184842 3.417229 4.237312 4.221137 2.342961 12 H 1.093900 2.499172 4.295346 4.774819 4.135819 13 H 3.327569 4.909439 4.239892 2.521873 1.760878 14 H 2.178137 4.273320 4.904269 4.148101 2.955891 15 C 3.376183 3.848898 3.769406 3.820150 5.345080 16 C 2.531133 3.902900 3.350188 2.176667 3.442861 17 C 1.548838 3.323207 3.868519 3.485899 3.940142 18 H 3.548093 3.327813 3.170040 3.886281 5.386747 19 H 3.266555 4.915284 4.269480 2.509806 3.686122 20 H 2.178827 4.239645 4.915409 4.222581 4.443893 21 H 4.358188 4.832572 4.770581 4.716080 6.386559 22 O 2.486458 3.451363 4.172927 4.265564 5.140032 23 O 3.515978 4.343545 3.565193 2.755908 4.635592 11 12 13 14 15 11 H 0.000000 12 H 2.496703 0.000000 13 H 2.896232 4.231205 0.000000 14 H 1.758558 2.545010 2.340196 0.000000 15 C 5.418473 3.940585 4.995651 4.915591 0.000000 16 C 3.925581 3.486672 2.736332 3.203839 2.301270 17 C 3.442653 2.179835 3.394258 2.656360 2.311658 18 H 5.532250 4.101995 5.388627 5.374603 1.099759 19 H 4.303552 4.161863 2.468163 3.234969 3.119384 20 H 3.691644 2.490664 3.558403 2.437108 3.084925 21 H 6.436631 4.805078 5.894527 5.788663 1.096786 22 O 4.634095 2.785806 4.734798 4.021700 1.414588 23 O 5.208256 4.352047 4.065071 4.570185 1.413089 16 17 18 19 20 16 C 0.000000 17 C 1.553018 0.000000 18 H 2.886229 2.922187 0.000000 19 H 1.096622 2.212136 3.860201 0.000000 20 H 2.211703 1.097474 3.868912 2.376789 0.000000 21 H 3.161353 3.155067 1.800008 3.763810 3.693744 22 O 2.363686 1.425866 2.070974 3.131746 2.044219 23 O 1.424070 2.360308 2.075503 2.036341 3.060077 21 22 23 21 H 0.000000 22 O 2.053726 0.000000 23 O 2.046316 2.288189 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 0.657084 0.758650 1.437725 2 6 0 0.610388 -0.576930 1.516443 3 6 0 0.701435 -1.284799 0.184230 4 6 0 2.031601 -0.840466 -0.492411 5 6 0 2.033464 0.708096 -0.646341 6 6 0 0.760921 1.298329 0.030382 7 1 0 0.610020 1.420832 2.297906 8 1 0 0.528147 -1.129269 2.448766 9 1 0 0.651883 -2.373252 0.281751 10 1 0 2.869633 -1.170636 0.128756 11 1 0 2.928688 1.148743 -0.197529 12 1 0 0.772514 2.391767 0.000789 13 1 0 2.142184 -1.332999 -1.466596 14 1 0 2.039221 0.992590 -1.706499 15 6 0 -2.344090 -0.003086 0.283035 16 6 0 -0.440056 -0.792062 -0.740691 17 6 0 -0.441215 0.760333 -0.784682 18 1 0 -2.243228 -0.023820 1.377963 19 1 0 -0.309098 -1.232162 -1.736553 20 1 0 -0.390996 1.142004 -1.812425 21 1 0 -3.404382 0.016413 0.003143 22 8 0 -1.705143 1.142473 -0.246586 23 8 0 -1.746329 -1.144798 -0.296616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410142 1.1627142 1.0601192 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0271893198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.024366 -0.000197 0.004696 Ang= 2.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585471405 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0092 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 0.000014648 -0.000053238 0.000073545 2 6 -0.000032930 0.000063403 0.000073188 3 6 0.000111625 -0.000305085 0.000103769 4 6 0.000045108 0.000325652 0.000139185 5 6 -0.000018043 -0.000158707 -0.000174360 6 6 -0.000142339 0.000256871 0.000111095 7 1 0.000036423 0.000003035 -0.000007422 8 1 -0.000023020 -0.000000703 -0.000011474 9 1 0.000137388 -0.000012258 0.000041117 10 1 0.000184700 -0.000085396 -0.000304872 11 1 -0.000108663 -0.000165174 0.000353834 12 1 -0.000126062 0.000007288 -0.000035053 13 1 -0.000343934 0.000162936 -0.000127539 14 1 0.000326392 0.000079231 0.000018608 15 6 -0.000058628 0.000090702 -0.000155844 16 6 0.000060588 -0.000111501 -0.000397194 17 6 0.000062440 -0.000021706 -0.000010590 18 1 0.000044222 -0.000035666 0.000011266 19 1 -0.000283084 -0.000014327 -0.000035507 20 1 0.000286690 -0.000068558 -0.000011777 21 1 0.000024824 0.000039927 0.000003718 22 8 -0.000249616 -0.000178038 -0.000292987 23 8 0.000051271 0.000181313 0.000635295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635295 RMS 0.000171839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201510 RMS 0.000083504 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 --- 0.00168 0.00354 0.00462 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02606 0.02745 0.03354 Eigenvalues --- 0.03884 0.04074 0.04080 0.04211 0.04365 Eigenvalues --- 0.04562 0.04951 0.05619 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07809 0.08035 0.08551 Eigenvalues --- 0.08624 0.08782 0.09606 0.09855 0.10490 Eigenvalues --- 0.10780 0.11095 0.11203 0.11522 0.12398 Eigenvalues --- 0.17089 0.17385 0.19646 0.20326 0.22119 Eigenvalues --- 0.22972 0.24090 0.24591 0.24660 0.27037 Eigenvalues --- 0.27540 0.29832 0.30176 0.31517 0.32392 Eigenvalues --- 0.32907 0.32976 0.33283 0.33618 0.33939 Eigenvalues --- 0.34009 0.34079 0.34312 0.35079 0.35990 Eigenvalues --- 0.36084 0.39967 0.53272 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D36 1 0.20524 0.20100 0.20049 0.19625 0.17805 D38 D37 D41 D76 D75 1 0.17733 0.17381 0.17258 0.16441 0.15588 RFO step: Lambda0=2.073038987D-03 Lambda=-2.28731469D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15052770 RMS(Int)= 0.07045490 Iteration 2 RMS(Cart)= 0.06756585 RMS(Int)= 0.01010821 Iteration 3 RMS(Cart)= 0.00614686 RMS(Int)= 0.00716419 Iteration 4 RMS(Cart)= 0.00005377 RMS(Int)= 0.00716400 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00716400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52980 0.00004 0.00000 -0.00004 0.00023 2.53003 R2 2.85508 0.00010 0.00000 -0.00081 -0.00047 2.85461 R3 2.05330 -0.00001 0.00000 -0.00093 -0.00093 2.05237 R4 2.85603 0.00010 0.00000 0.00331 0.00326 2.85928 R5 2.05370 -0.00001 0.00000 0.00072 0.00072 2.05442 R6 2.94253 0.00010 0.00000 0.00132 0.00277 2.94529 R7 2.06724 0.00001 0.00000 -0.00006 -0.00006 2.06718 R8 2.92833 0.00012 0.00000 0.00536 0.00259 2.93092 R9 2.94078 -0.00020 0.00000 -0.00270 0.00236 2.94314 R10 2.06764 0.00000 0.00000 0.00033 0.00033 2.06797 R11 2.07341 0.00002 0.00000 -0.00172 -0.00172 2.07169 R12 2.94318 0.00009 0.00000 0.00458 0.00656 2.94974 R13 2.06753 0.00000 0.00000 -0.00025 -0.00025 2.06728 R14 2.07432 0.00001 0.00000 0.00218 0.00218 2.07650 R15 2.06717 0.00001 0.00000 -0.00040 -0.00040 2.06677 R16 2.92688 0.00010 0.00000 -0.00181 -0.00276 2.92412 R17 2.07824 0.00002 0.00000 0.00084 0.00084 2.07908 R18 2.07262 -0.00002 0.00000 0.00010 0.00010 2.07273 R19 2.67318 -0.00014 0.00000 0.00850 0.02109 2.69428 R20 2.67035 -0.00012 0.00000 -0.00301 0.00846 2.67881 R21 2.93478 0.00001 0.00000 -0.00747 -0.02792 2.90686 R22 2.07232 0.00000 0.00000 -0.00349 -0.00349 2.06882 R23 2.69110 0.00010 0.00000 -0.00777 -0.01146 2.67965 R24 2.07393 0.00000 0.00000 0.00332 0.00332 2.07725 R25 2.69450 0.00007 0.00000 0.00605 0.00201 2.69650 A1 1.99713 0.00001 0.00000 -0.00027 -0.00636 1.99077 A2 2.16511 0.00000 0.00000 -0.00014 0.00181 2.16692 A3 2.12082 -0.00002 0.00000 -0.00054 0.00156 2.12239 A4 1.99692 0.00000 0.00000 -0.00203 -0.00769 1.98922 A5 2.16534 0.00000 0.00000 0.00088 0.00289 2.16824 A6 2.12083 -0.00001 0.00000 0.00032 0.00215 2.12298 A7 1.87638 0.00001 0.00000 -0.05821 -0.05990 1.81649 A8 1.96569 -0.00001 0.00000 0.00482 0.00332 1.96901 A9 1.91009 0.00001 0.00000 0.04391 0.04365 1.95375 A10 1.94052 0.00005 0.00000 0.01172 0.01871 1.95923 A11 1.85372 -0.00009 0.00000 0.00599 -0.00276 1.85095 A12 1.91370 0.00003 0.00000 -0.00798 -0.00380 1.90990 A13 1.90494 0.00006 0.00000 -0.01996 -0.04322 1.86172 A14 1.89809 0.00003 0.00000 -0.03397 -0.02994 1.86814 A15 1.92179 -0.00002 0.00000 0.04550 0.05475 1.97653 A16 1.93427 -0.00006 0.00000 -0.01304 -0.00842 1.92585 A17 1.93773 -0.00004 0.00000 0.01306 0.02034 1.95806 A18 1.86650 0.00002 0.00000 0.00856 0.00543 1.87192 A19 1.91044 0.00005 0.00000 0.00383 -0.01778 1.89266 A20 1.94033 -0.00006 0.00000 0.01452 0.02151 1.96184 A21 1.93205 -0.00003 0.00000 -0.01237 -0.00852 1.92353 A22 1.91525 0.00000 0.00000 0.04229 0.05054 1.96579 A23 1.90256 0.00001 0.00000 -0.04010 -0.03579 1.86677 A24 1.86243 0.00003 0.00000 -0.00907 -0.01176 1.85067 A25 1.90236 -0.00004 0.00000 0.05533 0.05274 1.95510 A26 1.96382 0.00000 0.00000 -0.00325 -0.00546 1.95836 A27 1.88891 0.00005 0.00000 -0.04599 -0.04388 1.84503 A28 1.93735 0.00005 0.00000 -0.00284 0.00407 1.94142 A29 1.84821 -0.00008 0.00000 -0.02112 -0.03174 1.81648 A30 1.91899 0.00002 0.00000 0.01590 0.02115 1.94014 A31 1.92098 0.00002 0.00000 0.00025 0.00036 1.92133 A32 1.92474 -0.00001 0.00000 -0.02038 -0.02400 1.90073 A33 1.93304 -0.00002 0.00000 0.01487 0.01422 1.94726 A34 1.90362 0.00001 0.00000 0.02029 0.02484 1.92846 A35 1.89508 0.00003 0.00000 -0.01574 -0.01429 1.88079 A36 1.88562 -0.00002 0.00000 0.00097 -0.00050 1.88511 A37 1.91273 0.00001 0.00000 0.00327 -0.00829 1.90443 A38 1.90335 0.00001 0.00000 -0.02006 -0.02110 1.88224 A39 1.99414 -0.00001 0.00000 0.03788 0.05762 2.05177 A40 1.95576 -0.00001 0.00000 0.00525 0.01140 1.96716 A41 1.82941 -0.00005 0.00000 -0.01206 -0.02633 1.80309 A42 1.86849 0.00005 0.00000 -0.01331 -0.01171 1.85678 A43 1.90893 0.00002 0.00000 -0.01334 -0.02725 1.88169 A44 1.91398 0.00001 0.00000 0.02567 0.02925 1.94323 A45 1.97830 0.00002 0.00000 -0.02786 -0.01144 1.96686 A46 1.95425 -0.00001 0.00000 -0.00174 0.00378 1.95803 A47 1.83161 -0.00006 0.00000 -0.00288 -0.01670 1.81491 A48 1.87629 0.00002 0.00000 0.01875 0.01984 1.89613 A49 1.90143 0.00008 0.00000 0.01144 -0.01627 1.88516 A50 1.89211 0.00008 0.00000 -0.02796 -0.05132 1.84079 D1 0.02242 -0.00004 0.00000 0.09669 0.09654 0.11896 D2 -3.13345 -0.00002 0.00000 0.03054 0.03218 -3.10127 D3 -3.13543 0.00000 0.00000 0.03079 0.02913 -3.10630 D4 -0.00811 0.00001 0.00000 -0.03536 -0.03524 -0.04335 D5 -1.00894 0.00006 0.00000 0.00141 0.00668 -1.00226 D6 3.11742 0.00002 0.00000 -0.03289 -0.03473 3.08269 D7 0.99345 -0.00003 0.00000 -0.01906 -0.02828 0.96516 D8 2.14845 0.00002 0.00000 0.06545 0.07217 2.22063 D9 -0.00837 -0.00001 0.00000 0.03115 0.03076 0.02239 D10 -2.13234 -0.00007 0.00000 0.04497 0.03721 -2.09514 D11 1.00656 -0.00005 0.00000 -0.00993 -0.01438 0.99217 D12 -3.13303 0.00001 0.00000 -0.03275 -0.02965 3.12051 D13 -0.99963 0.00005 0.00000 -0.00827 0.00037 -0.99926 D14 -2.12116 -0.00007 0.00000 0.05434 0.04811 -2.07306 D15 0.02244 -0.00001 0.00000 0.03152 0.03284 0.05528 D16 2.15583 0.00003 0.00000 0.05600 0.06286 2.21870 D17 -1.01221 0.00013 0.00000 -0.24771 -0.24510 -1.25731 D18 1.09994 0.00011 0.00000 -0.29637 -0.29569 0.80425 D19 3.13978 0.00015 0.00000 -0.28007 -0.27629 2.86349 D20 3.11194 0.00010 0.00000 -0.22184 -0.22086 2.89108 D21 -1.05910 0.00008 0.00000 -0.27050 -0.27145 -1.33055 D22 0.98074 0.00012 0.00000 -0.25420 -0.25205 0.72869 D23 1.03113 0.00009 0.00000 -0.22231 -0.22494 0.80619 D24 -3.13991 0.00008 0.00000 -0.27097 -0.27553 2.86774 D25 -1.10006 0.00011 0.00000 -0.25466 -0.25613 -1.35620 D26 0.89623 0.00005 0.00000 -0.21599 -0.21880 0.67743 D27 3.04297 0.00006 0.00000 -0.22037 -0.22333 2.81964 D28 -1.15044 0.00012 0.00000 -0.22693 -0.21607 -1.36651 D29 -1.12445 0.00009 0.00000 -0.17276 -0.16821 -1.29266 D30 1.02230 0.00010 0.00000 -0.17715 -0.17274 0.84956 D31 3.11207 0.00016 0.00000 -0.18370 -0.16548 2.94659 D32 3.06044 0.00007 0.00000 -0.18589 -0.18685 2.87359 D33 -1.07600 0.00007 0.00000 -0.19028 -0.19138 -1.26738 D34 1.01378 0.00014 0.00000 -0.19684 -0.18413 0.82965 D35 0.07955 -0.00014 0.00000 0.34708 0.34249 0.42204 D36 2.19828 -0.00015 0.00000 0.41213 0.40867 2.60694 D37 -2.01807 -0.00017 0.00000 0.40212 0.40211 -1.61596 D38 -2.01039 -0.00017 0.00000 0.40979 0.40916 -1.60123 D39 0.10834 -0.00018 0.00000 0.47483 0.47533 0.58367 D40 2.17518 -0.00020 0.00000 0.46482 0.46877 2.64395 D41 2.20111 -0.00014 0.00000 0.39910 0.39468 2.59580 D42 -1.96335 -0.00015 0.00000 0.46414 0.46086 -1.50249 D43 0.10349 -0.00017 0.00000 0.45413 0.45430 0.55780 D44 0.89721 0.00007 0.00000 -0.25493 -0.25517 0.64205 D45 3.06969 0.00008 0.00000 -0.22214 -0.22019 2.84950 D46 -1.13138 0.00008 0.00000 -0.21726 -0.21168 -1.34306 D47 -1.23659 0.00011 0.00000 -0.30270 -0.30394 -1.54053 D48 0.93589 0.00012 0.00000 -0.26991 -0.26897 0.66692 D49 3.01800 0.00012 0.00000 -0.26503 -0.26046 2.75754 D50 3.01276 0.00007 0.00000 -0.29267 -0.29652 2.71624 D51 -1.09795 0.00008 0.00000 -0.25989 -0.26154 -1.35949 D52 0.98417 0.00008 0.00000 -0.25500 -0.25304 0.73113 D53 -0.99599 0.00012 0.00000 -0.20982 -0.20590 -1.20190 D54 3.13787 0.00012 0.00000 -0.21566 -0.21138 2.92649 D55 1.04103 0.00008 0.00000 -0.23923 -0.25019 0.79084 D56 1.04169 0.00005 0.00000 -0.17881 -0.18117 0.86053 D57 -1.10763 0.00005 0.00000 -0.18465 -0.18664 -1.29427 D58 3.07872 0.00001 0.00000 -0.20822 -0.22546 2.85326 D59 3.13585 0.00008 0.00000 -0.18595 -0.18384 2.95201 D60 0.98653 0.00007 0.00000 -0.19180 -0.18931 0.79722 D61 -1.11031 0.00003 0.00000 -0.21537 -0.22813 -1.33844 D62 1.77148 -0.00008 0.00000 0.15555 0.15439 1.92587 D63 -2.40025 -0.00006 0.00000 0.15608 0.15531 -2.24493 D64 -0.34341 -0.00003 0.00000 0.14904 0.15171 -0.19170 D65 -1.70543 -0.00003 0.00000 0.12463 0.12105 -1.58438 D66 2.46661 -0.00007 0.00000 0.12524 0.12113 2.58773 D67 0.40430 -0.00008 0.00000 0.10921 0.09977 0.50407 D68 0.06940 -0.00012 0.00000 0.29643 0.29375 0.36315 D69 2.19465 -0.00011 0.00000 0.31854 0.31426 2.50891 D70 -2.05842 -0.00012 0.00000 0.33827 0.32992 -1.72851 D71 -2.04601 -0.00014 0.00000 0.31608 0.31865 -1.72736 D72 0.07924 -0.00012 0.00000 0.33819 0.33916 0.41840 D73 2.10935 -0.00014 0.00000 0.35793 0.35481 2.46417 D74 2.21683 -0.00016 0.00000 0.33625 0.34217 2.55900 D75 -1.94110 -0.00015 0.00000 0.35836 0.36268 -1.57842 D76 0.08901 -0.00016 0.00000 0.37809 0.37833 0.46734 D77 1.79691 0.00011 0.00000 -0.28129 -0.28680 1.51011 D78 -0.29705 0.00014 0.00000 -0.29862 -0.29074 -0.58779 D79 -2.37705 0.00015 0.00000 -0.29232 -0.28570 -2.66275 D80 -1.93113 0.00012 0.00000 -0.28871 -0.27151 -2.20264 D81 0.15080 0.00011 0.00000 -0.32210 -0.32051 -0.16971 D82 2.23391 0.00008 0.00000 -0.31651 -0.31529 1.91862 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.914499 0.001800 NO RMS Displacement 0.205236 0.001200 NO Predicted change in Energy= 6.528803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747991 0.729120 1.488505 2 6 0 0.557511 -0.596069 1.497055 3 6 0 0.630831 -1.236564 0.128201 4 6 0 2.039876 -0.834941 -0.403274 5 6 0 1.972743 0.683280 -0.744055 6 6 0 0.833987 1.330105 0.105277 7 1 0 0.761457 1.348980 2.380209 8 1 0 0.435703 -1.190593 2.399053 9 1 0 0.493591 -2.321372 0.159564 10 1 0 2.751303 -1.011346 0.409314 11 1 0 2.935737 1.184145 -0.607990 12 1 0 0.930319 2.419187 0.133049 13 1 0 2.367488 -1.437194 -1.258738 14 1 0 1.704099 0.823746 -1.800245 15 6 0 -2.320982 -0.176151 0.228748 16 6 0 -0.392536 -0.615352 -0.857874 17 6 0 -0.464895 0.902489 -0.618893 18 1 0 -2.234960 -0.602100 1.239497 19 1 0 -0.075002 -0.868476 -1.874549 20 1 0 -0.605006 1.463669 -1.553643 21 1 0 -3.377025 -0.035371 -0.032041 22 8 0 -1.627412 1.068977 0.191639 23 8 0 -1.744560 -1.028146 -0.746619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338836 0.000000 3 C 2.393338 1.513066 0.000000 4 C 2.773821 2.421924 1.558581 0.000000 5 C 2.546849 2.943160 2.499472 1.557445 0.000000 6 C 1.510594 2.392411 2.574798 2.529865 1.560933 7 H 1.086068 2.145873 3.431273 3.761867 3.416343 8 H 2.147538 1.087151 2.279684 3.248523 3.969008 9 H 3.337111 2.183950 1.093905 2.217491 3.468769 10 H 2.864809 2.483617 2.150848 1.094324 2.192755 11 H 3.064077 3.640925 3.422630 2.218374 1.093955 12 H 2.174127 3.330355 3.668000 3.479670 2.206656 13 H 3.855260 3.402631 2.231553 1.096293 2.217462 14 H 3.426218 3.768650 3.019219 2.194428 1.098834 15 C 3.438764 3.173430 3.138118 4.455394 4.485648 16 C 2.934945 2.539419 1.550977 2.484252 2.700730 17 C 2.437679 2.787154 2.516806 3.055983 2.450673 18 H 3.275996 2.804330 3.138515 4.585535 4.826120 19 H 3.813104 3.441219 2.155156 2.576526 2.806995 20 H 3.409519 3.860145 3.412792 3.688137 2.812335 21 H 4.462316 4.258297 4.187057 5.488164 5.444579 22 O 2.727619 3.041444 3.227879 4.174665 3.739706 23 O 3.781081 3.243500 2.539928 3.804888 4.092350 6 7 8 9 10 6 C 0.000000 7 H 2.276166 0.000000 8 H 3.431320 2.560449 0.000000 9 H 3.667711 4.298198 2.509448 0.000000 10 H 3.041534 3.662656 3.058299 2.622176 0.000000 11 H 2.224277 3.699189 4.575135 4.340722 2.426748 12 H 1.093686 2.494712 4.290679 4.760708 3.893695 13 H 3.445303 4.856340 4.143916 2.510944 1.763819 14 H 2.155113 4.317481 4.827059 3.898455 3.057180 15 C 3.498268 4.056629 3.652209 3.539573 5.143755 16 C 2.493355 3.959227 3.409466 2.175065 3.412667 17 C 1.547376 3.270766 3.781544 3.452242 3.881224 18 H 3.799777 3.753192 2.970410 3.401050 5.071439 19 H 3.095114 4.870292 4.316047 2.563556 3.636542 20 H 2.200126 4.166001 4.873601 4.297503 4.609089 21 H 4.428995 4.986222 4.667082 4.499353 6.221231 22 O 2.476717 3.251913 3.772901 3.999269 4.852656 23 O 3.596662 4.659174 3.830822 2.739147 4.642116 11 12 13 14 15 11 H 0.000000 12 H 2.469042 0.000000 13 H 2.760037 4.344445 0.000000 14 H 1.751654 2.623317 2.417677 0.000000 15 C 5.493963 4.161237 5.077853 4.617129 0.000000 16 C 3.791838 3.455473 2.907550 2.712000 2.256667 17 C 3.412294 2.193721 3.729063 2.471099 2.308033 18 H 5.774078 4.513467 5.302931 5.175833 1.100202 19 H 3.857716 3.981187 2.582328 2.456489 3.153981 20 H 3.675494 2.472886 4.163856 2.408792 2.968249 21 H 6.455223 4.960375 6.038983 5.448160 1.096840 22 O 4.634112 2.892833 4.933935 3.889306 1.425750 23 O 5.178671 4.451168 4.163955 4.053749 1.417567 16 17 18 19 20 16 C 0.000000 17 C 1.538242 0.000000 18 H 2.791713 2.974984 0.000000 19 H 1.094773 2.205676 3.799165 0.000000 20 H 2.202627 1.099232 3.837418 2.413045 0.000000 21 H 3.150484 3.115200 1.800640 3.871983 3.499497 22 O 2.337383 1.426928 2.063885 3.229990 2.060850 23 O 1.418008 2.319742 2.089656 2.021174 2.856398 21 22 23 21 H 0.000000 22 O 2.081049 0.000000 23 O 2.039893 2.300430 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 0.796701 1.153497 1.141575 2 6 0 0.555616 -0.076738 1.611558 3 6 0 0.575739 -1.155133 0.550413 4 6 0 1.987820 -1.024398 -0.096202 5 6 0 1.972048 0.282489 -0.943215 6 6 0 0.876937 1.232592 -0.364812 7 1 0 0.852555 2.043160 1.761997 8 1 0 0.429834 -0.315288 2.664729 9 1 0 0.397562 -2.154562 0.957872 10 1 0 2.708695 -0.938367 0.722628 11 1 0 2.956216 0.757245 -0.995725 12 1 0 1.015640 2.258324 -0.718063 13 1 0 2.274149 -1.899755 -0.690865 14 1 0 1.687079 0.059052 -1.980667 15 6 0 -2.330374 0.000980 0.294105 16 6 0 -0.443282 -0.871185 -0.583825 17 6 0 -0.452223 0.636838 -0.887102 18 1 0 -2.239777 -0.050895 1.389343 19 1 0 -0.156949 -1.475003 -1.450973 20 1 0 -0.590073 0.844123 -1.957775 21 1 0 -3.385420 0.088054 0.007136 22 8 0 -1.590353 1.124516 -0.177909 23 8 0 -1.807573 -1.160733 -0.327666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0475748 1.1760993 1.0837267 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 678.3066127769 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.10D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991436 0.128933 -0.004719 0.020198 Ang= 15.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575608538 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0091 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 0.000329196 -0.002101412 0.001336565 2 6 0.000114534 0.001422889 0.001709396 3 6 -0.000283392 -0.006103286 0.002721932 4 6 0.000684463 0.005047605 -0.001727450 5 6 0.001934096 -0.003698919 0.000721501 6 6 -0.000964457 0.005521244 0.002052606 7 1 0.000146930 0.000050197 -0.000143648 8 1 -0.000015488 -0.000058952 -0.000259282 9 1 0.000945014 -0.000364526 0.000293278 10 1 0.001945910 0.000029473 -0.002344391 11 1 -0.000007308 -0.000724621 0.003348239 12 1 -0.000541464 0.000143029 -0.000317604 13 1 -0.002725503 0.001020013 -0.002187282 14 1 0.002859964 -0.000207273 -0.000196038 15 6 -0.001524372 0.001916981 -0.002013013 16 6 0.001111872 -0.000537954 -0.007623788 17 6 0.001675509 0.002406326 -0.000542783 18 1 0.000516226 -0.000514147 -0.000194336 19 1 -0.002117146 0.000052636 -0.000594999 20 1 0.001969075 -0.000578979 -0.000407934 21 1 0.000531204 0.000723160 0.000218621 22 8 -0.005245018 -0.003616218 -0.004666005 23 8 -0.001339843 0.000172735 0.010816415 ------------------------------------------------------------------- Cartesian Forces: Max 0.010816415 RMS 0.002562539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004038446 RMS 0.001291002 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 --- 0.00280 0.00413 0.00492 0.01042 0.01355 Eigenvalues --- 0.01946 0.02187 0.02600 0.02744 0.03337 Eigenvalues --- 0.03874 0.04064 0.04076 0.04206 0.04361 Eigenvalues --- 0.04514 0.04908 0.05607 0.05989 0.06320 Eigenvalues --- 0.06816 0.06823 0.07787 0.08001 0.08550 Eigenvalues --- 0.08591 0.08736 0.09589 0.09833 0.10487 Eigenvalues --- 0.10744 0.11020 0.11193 0.11480 0.12330 Eigenvalues --- 0.16806 0.17065 0.19598 0.19955 0.21626 Eigenvalues --- 0.22827 0.23796 0.24261 0.24506 0.26718 Eigenvalues --- 0.27266 0.29380 0.30130 0.31488 0.32355 Eigenvalues --- 0.32905 0.32923 0.33276 0.33595 0.33936 Eigenvalues --- 0.34004 0.34073 0.34299 0.34811 0.35988 Eigenvalues --- 0.36083 0.39374 0.53058 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.27697 0.27514 0.27083 0.26900 0.22500 D36 D37 D41 D47 D50 1 0.22433 0.22250 0.21886 -0.17557 -0.17488 RFO step: Lambda0=6.618505441D-03 Lambda=-6.90190068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10259505 RMS(Int)= 0.02702493 Iteration 2 RMS(Cart)= 0.02290890 RMS(Int)= 0.00292459 Iteration 3 RMS(Cart)= 0.00065377 RMS(Int)= 0.00285208 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00285208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53003 0.00048 0.00000 0.00348 0.00164 2.53168 R2 2.85461 0.00235 0.00000 0.00854 0.00774 2.86235 R3 2.05237 -0.00009 0.00000 0.00021 0.00021 2.05258 R4 2.85928 0.00187 0.00000 0.00666 0.00597 2.86525 R5 2.05442 -0.00018 0.00000 -0.00112 -0.00112 2.05330 R6 2.94529 0.00331 0.00000 0.00858 0.00949 2.95478 R7 2.06718 0.00025 0.00000 -0.00078 -0.00078 2.06640 R8 2.93092 0.00276 0.00000 0.01076 0.00948 2.94040 R9 2.94314 -0.00359 0.00000 -0.02605 -0.02287 2.92027 R10 2.06797 -0.00048 0.00000 -0.00023 -0.00023 2.06774 R11 2.07169 0.00033 0.00000 -0.00083 -0.00083 2.07087 R12 2.94974 0.00278 0.00000 0.01672 0.01782 2.96756 R13 2.06728 0.00008 0.00000 -0.00098 -0.00098 2.06630 R14 2.07650 -0.00054 0.00000 0.00055 0.00055 2.07705 R15 2.06677 0.00009 0.00000 -0.00121 -0.00121 2.06556 R16 2.92412 0.00404 0.00000 0.01821 0.01862 2.94274 R17 2.07908 0.00006 0.00000 0.00361 0.00361 2.08270 R18 2.07273 -0.00047 0.00000 0.00192 0.00192 2.07465 R19 2.69428 -0.00237 0.00000 -0.03452 -0.02893 2.66535 R20 2.67881 -0.00230 0.00000 -0.01739 -0.01482 2.66399 R21 2.90686 0.00171 0.00000 0.02812 0.02156 2.92842 R22 2.06882 -0.00007 0.00000 0.00141 0.00141 2.07023 R23 2.67965 0.00290 0.00000 0.02300 0.01972 2.69936 R24 2.07725 -0.00020 0.00000 -0.00212 -0.00212 2.07512 R25 2.69650 0.00197 0.00000 -0.00695 -0.00599 2.69051 A1 1.99077 0.00068 0.00000 0.01284 0.01163 2.00240 A2 2.16692 -0.00020 0.00000 -0.00395 -0.00339 2.16353 A3 2.12239 -0.00045 0.00000 -0.00938 -0.00876 2.11363 A4 1.98922 0.00023 0.00000 -0.00593 -0.00694 1.98228 A5 2.16824 0.00007 0.00000 0.00121 0.00165 2.16989 A6 2.12298 -0.00028 0.00000 0.00334 0.00377 2.12675 A7 1.81649 -0.00025 0.00000 -0.05135 -0.05094 1.76555 A8 1.96901 0.00004 0.00000 0.01627 0.01476 1.98377 A9 1.95375 0.00032 0.00000 -0.02612 -0.02358 1.93017 A10 1.95923 0.00107 0.00000 0.01342 0.01633 1.97557 A11 1.85095 -0.00151 0.00000 0.06170 0.05651 1.90746 A12 1.90990 0.00024 0.00000 -0.01205 -0.01192 1.89799 A13 1.86172 0.00150 0.00000 -0.01704 -0.02465 1.83707 A14 1.86814 0.00004 0.00000 -0.04270 -0.04309 1.82505 A15 1.97653 -0.00013 0.00000 0.05623 0.05907 2.03560 A16 1.92585 -0.00158 0.00000 -0.03372 -0.03417 1.89168 A17 1.95806 -0.00048 0.00000 0.02562 0.02766 1.98572 A18 1.87192 0.00058 0.00000 0.00643 0.00652 1.87845 A19 1.89266 0.00118 0.00000 -0.01306 -0.02083 1.87183 A20 1.96184 -0.00064 0.00000 0.02345 0.02506 1.98690 A21 1.92353 -0.00099 0.00000 -0.02565 -0.02564 1.89789 A22 1.96579 0.00001 0.00000 0.05806 0.06092 2.02671 A23 1.86677 -0.00008 0.00000 -0.04508 -0.04493 1.82184 A24 1.85067 0.00047 0.00000 -0.00257 -0.00246 1.84822 A25 1.95510 -0.00139 0.00000 0.01972 0.01847 1.97357 A26 1.95836 0.00047 0.00000 0.00814 0.00619 1.96455 A27 1.84503 0.00057 0.00000 0.02205 0.02441 1.86944 A28 1.94142 0.00059 0.00000 0.00375 0.00685 1.94827 A29 1.81648 -0.00062 0.00000 -0.07167 -0.07570 1.74078 A30 1.94014 0.00029 0.00000 0.01354 0.01385 1.95400 A31 1.92133 0.00037 0.00000 -0.00168 -0.00167 1.91966 A32 1.90073 -0.00009 0.00000 0.00786 0.00761 1.90834 A33 1.94726 -0.00035 0.00000 -0.02079 -0.01926 1.92800 A34 1.92846 0.00018 0.00000 -0.01498 -0.01275 1.91571 A35 1.88079 0.00082 0.00000 0.01732 0.01783 1.89862 A36 1.88511 -0.00094 0.00000 0.01212 0.00818 1.89329 A37 1.90443 0.00062 0.00000 0.02282 0.02127 1.92570 A38 1.88224 -0.00048 0.00000 0.03132 0.03010 1.91234 A39 2.05177 -0.00078 0.00000 -0.10718 -0.09839 1.95338 A40 1.96716 0.00000 0.00000 -0.01091 -0.00995 1.95721 A41 1.80309 -0.00077 0.00000 0.02835 0.02005 1.82314 A42 1.85678 0.00142 0.00000 0.03322 0.03417 1.89096 A43 1.88169 -0.00015 0.00000 -0.00722 -0.00834 1.87334 A44 1.94323 0.00051 0.00000 -0.00718 -0.00762 1.93561 A45 1.96686 0.00158 0.00000 0.03130 0.03494 2.00180 A46 1.95803 0.00011 0.00000 -0.00997 -0.01029 1.94774 A47 1.81491 -0.00163 0.00000 0.01412 0.00939 1.82430 A48 1.89613 -0.00051 0.00000 -0.01920 -0.01695 1.87918 A49 1.88516 0.00279 0.00000 0.04714 0.03848 1.92364 A50 1.84079 0.00227 0.00000 0.07589 0.05977 1.90056 D1 0.11896 -0.00064 0.00000 0.01514 0.01481 0.13377 D2 -3.10127 -0.00044 0.00000 -0.00450 -0.00434 -3.10561 D3 -3.10630 -0.00020 0.00000 0.00826 0.00771 -3.09860 D4 -0.04335 0.00000 0.00000 -0.01138 -0.01144 -0.05479 D5 -1.00226 0.00066 0.00000 0.05102 0.05288 -0.94938 D6 3.08269 0.00060 0.00000 0.02379 0.02319 3.10589 D7 0.96516 -0.00041 0.00000 -0.01181 -0.01426 0.95091 D8 2.22063 0.00022 0.00000 0.05745 0.05950 2.28013 D9 0.02239 0.00016 0.00000 0.03022 0.02982 0.05221 D10 -2.09514 -0.00084 0.00000 -0.00538 -0.00763 -2.10277 D11 0.99217 -0.00093 0.00000 0.00140 -0.00031 0.99186 D12 3.12051 0.00023 0.00000 -0.00664 -0.00553 3.11498 D13 -0.99926 0.00082 0.00000 -0.03049 -0.02837 -1.02763 D14 -2.07306 -0.00115 0.00000 0.02056 0.01839 -2.05466 D15 0.05528 0.00002 0.00000 0.01252 0.01317 0.06846 D16 2.21870 0.00061 0.00000 -0.01132 -0.00967 2.20903 D17 -1.25731 0.00181 0.00000 -0.13328 -0.13234 -1.38964 D18 0.80425 0.00075 0.00000 -0.20256 -0.20210 0.60215 D19 2.86349 0.00142 0.00000 -0.19001 -0.18952 2.67398 D20 2.89108 0.00132 0.00000 -0.12748 -0.12640 2.76469 D21 -1.33055 0.00027 0.00000 -0.19677 -0.19616 -1.52671 D22 0.72869 0.00093 0.00000 -0.18422 -0.18357 0.54512 D23 0.80619 0.00139 0.00000 -0.15937 -0.15959 0.64660 D24 2.86774 0.00033 0.00000 -0.22865 -0.22935 2.63839 D25 -1.35620 0.00100 0.00000 -0.21611 -0.21677 -1.57297 D26 0.67743 0.00019 0.00000 0.07214 0.07124 0.74867 D27 2.81964 0.00027 0.00000 0.09204 0.09215 2.91179 D28 -1.36651 0.00123 0.00000 0.08809 0.09308 -1.27343 D29 -1.29266 0.00117 0.00000 0.11093 0.11241 -1.18024 D30 0.84956 0.00125 0.00000 0.13083 0.13332 0.98288 D31 2.94659 0.00221 0.00000 0.12687 0.13425 3.08084 D32 2.87359 0.00065 0.00000 0.06527 0.06491 2.93850 D33 -1.26738 0.00073 0.00000 0.08517 0.08582 -1.18156 D34 0.82965 0.00169 0.00000 0.08122 0.08675 0.91640 D35 0.42204 -0.00195 0.00000 0.19182 0.19009 0.61213 D36 2.60694 -0.00151 0.00000 0.27331 0.27207 2.87901 D37 -1.61596 -0.00199 0.00000 0.26800 0.26748 -1.34848 D38 -1.60123 -0.00202 0.00000 0.26917 0.26851 -1.33272 D39 0.58367 -0.00158 0.00000 0.35066 0.35049 0.93416 D40 2.64395 -0.00206 0.00000 0.34535 0.34591 2.98986 D41 2.59580 -0.00136 0.00000 0.26709 0.26591 2.86171 D42 -1.50249 -0.00092 0.00000 0.34859 0.34789 -1.15459 D43 0.55780 -0.00140 0.00000 0.34327 0.34331 0.90110 D44 0.64205 0.00084 0.00000 -0.16430 -0.16400 0.47804 D45 2.84950 0.00085 0.00000 -0.13506 -0.13505 2.71445 D46 -1.34306 0.00114 0.00000 -0.15943 -0.15861 -1.50167 D47 -1.54053 0.00078 0.00000 -0.22547 -0.22559 -1.76612 D48 0.66692 0.00079 0.00000 -0.19624 -0.19663 0.47029 D49 2.75754 0.00108 0.00000 -0.22060 -0.22020 2.53734 D50 2.71624 0.00025 0.00000 -0.22627 -0.22631 2.48993 D51 -1.35949 0.00027 0.00000 -0.19703 -0.19735 -1.55684 D52 0.73113 0.00055 0.00000 -0.22139 -0.22091 0.51022 D53 -1.20190 0.00198 0.00000 0.07042 0.07035 -1.13155 D54 2.92649 0.00162 0.00000 0.09243 0.09343 3.01992 D55 0.79084 0.00077 0.00000 0.10006 0.09589 0.88673 D56 0.86053 0.00039 0.00000 0.06973 0.06683 0.92736 D57 -1.29427 0.00003 0.00000 0.09174 0.08991 -1.20436 D58 2.85326 -0.00083 0.00000 0.09936 0.09238 2.94564 D59 2.95201 0.00088 0.00000 0.03882 0.03816 2.99017 D60 0.79722 0.00052 0.00000 0.06083 0.06124 0.85846 D61 -1.33844 -0.00034 0.00000 0.06845 0.06370 -1.27473 D62 1.92587 -0.00110 0.00000 0.05364 0.05185 1.97772 D63 -2.24493 -0.00060 0.00000 0.04726 0.04666 -2.19827 D64 -0.19170 -0.00006 0.00000 0.06691 0.06578 -0.12592 D65 -1.58438 -0.00052 0.00000 -0.21130 -0.21238 -1.79677 D66 2.58773 -0.00129 0.00000 -0.20784 -0.20998 2.37775 D67 0.50407 -0.00144 0.00000 -0.20632 -0.20943 0.29464 D68 0.36315 -0.00141 0.00000 -0.08697 -0.08705 0.27610 D69 2.50891 -0.00081 0.00000 -0.10748 -0.10867 2.40024 D70 -1.72851 -0.00232 0.00000 -0.12685 -0.12830 -1.85681 D71 -1.72736 -0.00123 0.00000 -0.13494 -0.13352 -1.86089 D72 0.41840 -0.00063 0.00000 -0.15544 -0.15515 0.26325 D73 2.46417 -0.00214 0.00000 -0.17481 -0.17477 2.28939 D74 2.55900 -0.00246 0.00000 -0.18509 -0.18075 2.37825 D75 -1.57842 -0.00186 0.00000 -0.20560 -0.20238 -1.78080 D76 0.46734 -0.00337 0.00000 -0.22497 -0.22200 0.24534 D77 1.51011 0.00189 0.00000 0.24313 0.24404 1.75415 D78 -0.58779 0.00213 0.00000 0.25509 0.25838 -0.32941 D79 -2.66275 0.00187 0.00000 0.23982 0.24412 -2.41863 D80 -2.20264 0.00186 0.00000 0.07561 0.07957 -2.12307 D81 -0.16971 0.00148 0.00000 0.09060 0.09307 -0.07664 D82 1.91862 0.00050 0.00000 0.07734 0.07800 1.99662 Item Value Threshold Converged? Maximum Force 0.004038 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.506644 0.001800 NO RMS Displacement 0.113244 0.001200 NO Predicted change in Energy= 3.866106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774002 0.642581 1.511991 2 6 0 0.592614 -0.684236 1.473701 3 6 0 0.677542 -1.267875 0.076886 4 6 0 2.101838 -0.795381 -0.362407 5 6 0 1.927410 0.679713 -0.788727 6 6 0 0.843229 1.312073 0.155052 7 1 0 0.786053 1.227182 2.427346 8 1 0 0.488474 -1.314031 2.352977 9 1 0 0.555954 -2.354176 0.047012 10 1 0 2.695857 -0.821217 0.556151 11 1 0 2.868932 1.228811 -0.876094 12 1 0 0.955830 2.396862 0.227907 13 1 0 2.616058 -1.412750 -1.107613 14 1 0 1.469311 0.706853 -1.787470 15 6 0 -2.364507 -0.097452 0.221827 16 6 0 -0.388537 -0.619602 -0.852807 17 6 0 -0.446664 0.911344 -0.619904 18 1 0 -2.390370 -0.396985 1.282142 19 1 0 -0.166916 -0.870402 -1.895950 20 1 0 -0.521523 1.461741 -1.567165 21 1 0 -3.387027 0.025854 -0.158355 22 8 0 -1.659452 1.117704 0.096788 23 8 0 -1.707849 -1.076588 -0.551101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339705 0.000000 3 C 2.391374 1.516225 0.000000 4 C 2.710027 2.379370 1.563601 0.000000 5 C 2.573913 2.959834 2.470740 1.545340 0.000000 6 C 1.514693 2.405596 2.586444 2.508630 1.570365 7 H 1.086177 2.144849 3.429541 3.688465 3.456233 8 H 2.148747 1.086561 2.284397 3.200821 3.989469 9 H 3.342792 2.196698 1.093492 2.233209 3.432758 10 H 2.598049 2.298759 2.121979 1.094201 2.156850 11 H 3.230379 3.789843 3.455981 2.224784 1.093438 12 H 2.181613 3.343216 3.678390 3.442706 2.219486 13 H 3.805243 3.359797 2.276372 1.095855 2.225831 14 H 3.372540 3.652254 2.828829 2.165087 1.099126 15 C 3.473098 3.264364 3.262661 4.558144 4.477249 16 C 2.921792 2.525762 1.555992 2.544279 2.656301 17 C 2.471282 2.830046 2.549187 3.077999 2.391314 18 H 3.338679 3.002899 3.409277 4.800332 4.908258 19 H 3.845582 3.459203 2.182470 2.739457 2.831077 20 H 3.439565 3.885020 3.404624 3.664432 2.686038 21 H 4.525988 4.359516 4.271978 5.553711 5.391488 22 O 2.854863 3.196041 3.339599 4.244768 3.720424 23 O 3.656703 3.089643 2.474075 3.824709 4.044275 6 7 8 9 10 6 C 0.000000 7 H 2.274598 0.000000 8 H 3.442840 2.559658 0.000000 9 H 3.679073 4.306398 2.530599 0.000000 10 H 2.853776 3.368184 2.888596 2.681113 0.000000 11 H 2.274570 3.905267 4.749688 4.363461 2.506771 12 H 1.093049 2.496899 4.301753 4.771267 3.673075 13 H 3.487392 4.776410 4.063501 2.542335 1.767594 14 H 2.128770 4.301425 4.710554 3.683672 3.054828 15 C 3.504396 4.067554 3.763160 3.694923 5.122782 16 C 2.502877 3.943307 3.395355 2.170365 3.396954 17 C 1.557230 3.302284 3.829466 3.480466 3.776283 18 H 3.827189 3.746875 3.205527 3.746594 5.155263 19 H 3.160727 4.898867 4.322005 2.549357 3.769706 20 H 2.202493 4.209618 4.908413 4.281091 4.480168 21 H 4.432567 5.054071 4.808492 4.610186 6.183003 22 O 2.510894 3.379938 3.951875 4.118792 4.789483 23 O 3.565438 4.516420 3.648820 2.667353 4.547950 11 12 13 14 15 11 H 0.000000 12 H 2.498624 0.000000 13 H 2.663718 4.364988 0.000000 14 H 1.749853 2.679840 2.503987 0.000000 15 C 5.509382 4.152864 5.320098 4.402538 0.000000 16 C 3.745434 3.474812 3.117948 2.466713 2.309098 17 C 3.340598 2.211908 3.875505 2.252995 2.324716 18 H 5.912821 4.484869 5.639772 5.053525 1.102115 19 H 3.829252 4.055409 2.942883 2.275244 3.148307 20 H 3.467999 2.505854 4.279988 2.140516 3.004691 21 H 6.410872 4.962991 6.245615 5.167378 1.097857 22 O 4.633046 2.914299 5.112119 3.675376 1.410440 23 O 5.134921 4.445997 4.372514 3.847546 1.409725 16 17 18 19 20 16 C 0.000000 17 C 1.549651 0.000000 18 H 2.935115 3.017863 0.000000 19 H 1.095520 2.209337 3.907447 0.000000 20 H 2.204536 1.098109 3.881495 2.381751 0.000000 21 H 3.144808 3.105295 1.801986 3.767178 3.501090 22 O 2.352697 1.423758 2.057568 3.186100 2.044990 23 O 1.428442 2.355248 2.070864 2.055627 2.980414 21 22 23 21 H 0.000000 22 O 2.059550 0.000000 23 O 2.046770 2.288453 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 0.781784 0.828889 1.391475 2 6 0 0.595543 -0.489816 1.536872 3 6 0 0.658048 -1.258670 0.231538 4 6 0 2.077265 -0.857841 -0.288083 5 6 0 1.901387 0.546345 -0.908892 6 6 0 0.833247 1.306988 -0.044863 7 1 0 0.809178 1.532626 2.218387 8 1 0 0.502284 -0.993453 2.495134 9 1 0 0.532505 -2.338270 0.351659 10 1 0 2.684625 -0.761449 0.616957 11 1 0 2.843304 1.073509 -1.083528 12 1 0 0.950429 2.390990 -0.122075 13 1 0 2.578475 -1.573616 -0.949410 14 1 0 1.428758 0.439615 -1.895456 15 6 0 -2.377725 -0.063551 0.258575 16 6 0 -0.419460 -0.737485 -0.762672 17 6 0 -0.469186 0.811198 -0.739721 18 1 0 -2.388984 -0.215762 1.350070 19 1 0 -0.214001 -1.129156 -1.764942 20 1 0 -0.556161 1.227853 -1.751984 21 1 0 -3.405313 0.012170 -0.120397 22 8 0 -1.670639 1.119561 -0.040787 23 8 0 -1.735676 -1.142236 -0.382936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0571264 1.1619893 1.0750401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.0491956339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994108 -0.107013 -0.003897 -0.016808 Ang= -12.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.567185104 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0091 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 -0.004649511 0.001086762 -0.000623641 2 6 -0.005239003 0.001700914 -0.000035050 3 6 0.003832728 -0.001734293 0.002361253 4 6 0.001973329 0.006128587 -0.001474682 5 6 0.001009001 -0.005654169 -0.001043982 6 6 -0.001354399 0.002258577 -0.003274833 7 1 0.000286407 0.000084904 -0.000142969 8 1 -0.000590094 -0.000027636 0.000095519 9 1 0.000928135 0.000116664 0.001508125 10 1 0.006818633 -0.002535869 -0.005539790 11 1 0.000629983 0.000530008 0.007127283 12 1 -0.001882144 0.000147399 -0.000282239 13 1 -0.005491354 0.000585086 -0.004407035 14 1 0.008820409 0.001006658 -0.002534009 15 6 0.002135771 -0.000293467 0.002920555 16 6 -0.004058086 -0.004188942 0.006991314 17 6 -0.005479470 -0.001629518 0.003939688 18 1 -0.000512366 0.000465986 -0.000554726 19 1 -0.003259179 -0.001874463 0.000591307 20 1 0.002887613 0.000786143 -0.000022805 21 1 -0.000478585 -0.000537632 -0.000093953 22 8 0.001370359 0.004705239 0.000195430 23 8 0.002301822 -0.001126938 -0.005700759 ------------------------------------------------------------------- Cartesian Forces: Max 0.008820409 RMS 0.003143486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007570337 RMS 0.001940023 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 --- 0.00368 0.00442 0.00603 0.01056 0.01354 Eigenvalues --- 0.01944 0.02187 0.02637 0.02744 0.03324 Eigenvalues --- 0.03883 0.04047 0.04077 0.04208 0.04358 Eigenvalues --- 0.04459 0.04908 0.05600 0.06009 0.06342 Eigenvalues --- 0.06807 0.06816 0.07771 0.08038 0.08550 Eigenvalues --- 0.08567 0.08748 0.09573 0.09829 0.10489 Eigenvalues --- 0.10728 0.10994 0.11196 0.11465 0.12343 Eigenvalues --- 0.16956 0.17196 0.19222 0.19706 0.21364 Eigenvalues --- 0.22849 0.23649 0.24046 0.24485 0.26729 Eigenvalues --- 0.27415 0.29755 0.30157 0.31455 0.32383 Eigenvalues --- 0.32903 0.32956 0.33279 0.33584 0.33932 Eigenvalues --- 0.34008 0.34069 0.34307 0.35033 0.35988 Eigenvalues --- 0.36083 0.39769 0.52976 Eigenvectors required to have negative eigenvalues: D64 D62 D63 D81 D82 1 0.28961 0.28710 0.27619 -0.24530 -0.23691 D80 D67 D65 D66 D39 1 -0.21436 -0.20815 -0.19858 -0.18744 0.14841 RFO step: Lambda0=1.012836144D-02 Lambda=-9.89186295D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07092510 RMS(Int)= 0.05211847 Iteration 2 RMS(Cart)= 0.06426035 RMS(Int)= 0.00939605 Iteration 3 RMS(Cart)= 0.00993221 RMS(Int)= 0.00585911 Iteration 4 RMS(Cart)= 0.00016348 RMS(Int)= 0.00585731 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00585731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 -0.00001 0.00000 0.00089 0.00026 2.53194 R2 2.86235 -0.00081 0.00000 0.00306 0.00243 2.86478 R3 2.05258 -0.00007 0.00000 -0.00054 -0.00054 2.05203 R4 2.86525 0.00092 0.00000 0.00534 0.00544 2.87069 R5 2.05330 0.00015 0.00000 -0.00012 -0.00012 2.05319 R6 2.95478 0.00757 0.00000 0.02068 0.02210 2.97688 R7 2.06640 -0.00026 0.00000 -0.00157 -0.00157 2.06483 R8 2.94040 0.00014 0.00000 0.01743 0.01717 2.95757 R9 2.92027 -0.00395 0.00000 -0.03351 -0.03066 2.88961 R10 2.06774 -0.00089 0.00000 -0.00147 -0.00147 2.06627 R11 2.07087 0.00009 0.00000 -0.00028 -0.00028 2.07059 R12 2.96756 0.00696 0.00000 0.01394 0.01497 2.98253 R13 2.06630 0.00024 0.00000 0.00079 0.00079 2.06709 R14 2.07705 -0.00135 0.00000 -0.00247 -0.00247 2.07457 R15 2.06556 -0.00007 0.00000 -0.00128 -0.00128 2.06428 R16 2.94274 -0.00118 0.00000 -0.00044 -0.00191 2.94082 R17 2.08270 -0.00065 0.00000 0.00298 0.00298 2.08568 R18 2.07465 0.00042 0.00000 0.01048 0.01048 2.08512 R19 2.66535 0.00210 0.00000 0.00469 0.00168 2.66703 R20 2.66399 0.00283 0.00000 0.00785 0.01134 2.67533 R21 2.92842 0.00261 0.00000 -0.00778 -0.01093 2.91749 R22 2.07023 -0.00079 0.00000 0.00126 0.00126 2.07150 R23 2.69936 -0.00371 0.00000 -0.01776 -0.01256 2.68680 R24 2.07512 0.00022 0.00000 0.00641 0.00641 2.08154 R25 2.69051 -0.00144 0.00000 -0.01867 -0.02371 2.66680 A1 2.00240 0.00099 0.00000 0.00567 0.00452 2.00693 A2 2.16353 -0.00020 0.00000 -0.00446 -0.00486 2.15867 A3 2.11363 -0.00066 0.00000 -0.00575 -0.00577 2.10786 A4 1.98228 -0.00005 0.00000 -0.00141 -0.00081 1.98147 A5 2.16989 -0.00011 0.00000 -0.00104 -0.00150 2.16839 A6 2.12675 0.00010 0.00000 0.00524 0.00473 2.13148 A7 1.76555 0.00314 0.00000 0.04347 0.04315 1.80870 A8 1.98377 0.00036 0.00000 0.01717 0.01487 1.99864 A9 1.93017 -0.00433 0.00000 -0.05841 -0.05775 1.87241 A10 1.97557 -0.00041 0.00000 0.01124 0.01206 1.98763 A11 1.90746 0.00107 0.00000 -0.00630 -0.00800 1.89946 A12 1.89799 0.00020 0.00000 -0.00726 -0.00644 1.89155 A13 1.83707 0.00085 0.00000 0.00335 0.00295 1.84002 A14 1.82505 0.00046 0.00000 0.00469 0.00476 1.82982 A15 2.03560 0.00048 0.00000 0.00297 0.00301 2.03861 A16 1.89168 -0.00091 0.00000 -0.01148 -0.01202 1.87967 A17 1.98572 -0.00046 0.00000 0.00811 0.00877 1.99449 A18 1.87845 -0.00046 0.00000 -0.00902 -0.00904 1.86941 A19 1.87183 0.00098 0.00000 0.00793 0.00613 1.87796 A20 1.98690 -0.00021 0.00000 0.01931 0.01993 2.00683 A21 1.89789 -0.00117 0.00000 -0.02092 -0.02063 1.87726 A22 2.02671 -0.00020 0.00000 0.00183 0.00213 2.02884 A23 1.82184 0.00095 0.00000 0.00227 0.00269 1.82452 A24 1.84822 -0.00039 0.00000 -0.01462 -0.01477 1.83345 A25 1.97357 0.00079 0.00000 0.03002 0.03121 2.00478 A26 1.96455 0.00048 0.00000 -0.00950 -0.01086 1.95369 A27 1.86944 -0.00423 0.00000 -0.09385 -0.09390 1.77554 A28 1.94827 -0.00054 0.00000 0.00264 0.00328 1.95156 A29 1.74078 0.00356 0.00000 0.04838 0.04557 1.78635 A30 1.95400 0.00006 0.00000 0.02502 0.02508 1.97908 A31 1.91966 -0.00035 0.00000 -0.01588 -0.01624 1.90342 A32 1.90834 -0.00002 0.00000 -0.02133 -0.01419 1.89415 A33 1.92800 0.00018 0.00000 0.00067 0.01026 1.93826 A34 1.91571 -0.00047 0.00000 0.01830 0.02553 1.94124 A35 1.89862 -0.00112 0.00000 -0.00728 -0.00262 1.89600 A36 1.89329 0.00180 0.00000 0.02642 -0.00215 1.89115 A37 1.92570 -0.00024 0.00000 0.00065 -0.00140 1.92431 A38 1.91234 0.00003 0.00000 -0.00232 -0.00375 1.90859 A39 1.95338 0.00115 0.00000 -0.00240 0.00544 1.95882 A40 1.95721 -0.00032 0.00000 -0.00002 0.00310 1.96030 A41 1.82314 0.00083 0.00000 0.00211 -0.00700 1.81613 A42 1.89096 -0.00143 0.00000 0.00218 0.00387 1.89482 A43 1.87334 0.00044 0.00000 -0.00836 -0.00828 1.86506 A44 1.93561 -0.00102 0.00000 0.02685 0.02634 1.96195 A45 2.00180 -0.00118 0.00000 -0.07179 -0.06318 1.93861 A46 1.94774 -0.00005 0.00000 0.00383 0.00592 1.95366 A47 1.82430 0.00116 0.00000 -0.00225 -0.01864 1.80566 A48 1.87918 0.00076 0.00000 0.04938 0.05281 1.93198 A49 1.92364 -0.00256 0.00000 0.00284 -0.04438 1.87926 A50 1.90056 -0.00167 0.00000 0.02614 -0.00124 1.89932 D1 0.13377 -0.00065 0.00000 0.01024 0.00972 0.14348 D2 -3.10561 -0.00133 0.00000 0.04244 0.04334 -3.06227 D3 -3.09860 0.00088 0.00000 -0.04666 -0.04834 3.13625 D4 -0.05479 0.00020 0.00000 -0.01445 -0.01472 -0.06951 D5 -0.94938 0.00108 0.00000 0.03733 0.03756 -0.91182 D6 3.10589 0.00073 0.00000 0.01621 0.01540 3.12129 D7 0.95091 0.00331 0.00000 0.05665 0.05180 1.00271 D8 2.28013 -0.00043 0.00000 0.09238 0.09374 2.37387 D9 0.05221 -0.00077 0.00000 0.07127 0.07159 0.12380 D10 -2.10277 0.00180 0.00000 0.11171 0.10799 -1.99478 D11 0.99186 -0.00159 0.00000 -0.04189 -0.04212 0.94974 D12 3.11498 0.00009 0.00000 0.00790 0.01018 3.12516 D13 -1.02763 -0.00268 0.00000 -0.03360 -0.03049 -1.05812 D14 -2.05466 -0.00092 0.00000 -0.07281 -0.07456 -2.12922 D15 0.06846 0.00077 0.00000 -0.02303 -0.02226 0.04620 D16 2.20903 -0.00201 0.00000 -0.06453 -0.06293 2.14610 D17 -1.38964 0.00394 0.00000 0.02450 0.02566 -1.36398 D18 0.60215 0.00347 0.00000 0.01503 0.01545 0.61760 D19 2.67398 0.00349 0.00000 0.00875 0.00921 2.68319 D20 2.76469 0.00175 0.00000 -0.02898 -0.02801 2.73667 D21 -1.52671 0.00127 0.00000 -0.03845 -0.03822 -1.56493 D22 0.54512 0.00130 0.00000 -0.04473 -0.04446 0.50066 D23 0.64660 0.00101 0.00000 -0.02275 -0.02208 0.62452 D24 2.63839 0.00053 0.00000 -0.03221 -0.03229 2.60610 D25 -1.57297 0.00056 0.00000 -0.03849 -0.03853 -1.61150 D26 0.74867 0.00345 0.00000 -0.02415 -0.02579 0.72289 D27 2.91179 0.00290 0.00000 -0.02533 -0.02539 2.88641 D28 -1.27343 0.00187 0.00000 -0.02571 -0.01954 -1.29297 D29 -1.18024 0.00139 0.00000 -0.04230 -0.04330 -1.22355 D30 0.98288 0.00084 0.00000 -0.04348 -0.04290 0.93997 D31 3.08084 -0.00019 0.00000 -0.04386 -0.03706 3.04378 D32 2.93850 0.00108 0.00000 -0.04745 -0.04894 2.88956 D33 -1.18156 0.00053 0.00000 -0.04864 -0.04854 -1.23010 D34 0.91640 -0.00050 0.00000 -0.04901 -0.04269 0.87371 D35 0.61213 -0.00415 0.00000 0.00754 0.00712 0.61925 D36 2.87901 -0.00376 0.00000 0.03156 0.03132 2.91033 D37 -1.34848 -0.00517 0.00000 0.01093 0.01082 -1.33766 D38 -1.33272 -0.00469 0.00000 0.00552 0.00545 -1.32727 D39 0.93416 -0.00430 0.00000 0.02954 0.02965 0.96381 D40 2.98986 -0.00571 0.00000 0.00891 0.00915 2.99901 D41 2.86171 -0.00318 0.00000 0.01976 0.01972 2.88142 D42 -1.15459 -0.00279 0.00000 0.04378 0.04391 -1.11068 D43 0.90110 -0.00420 0.00000 0.02315 0.02341 0.92452 D44 0.47804 0.00063 0.00000 -0.04650 -0.04679 0.43125 D45 2.71445 0.00149 0.00000 -0.03211 -0.03207 2.68239 D46 -1.50167 0.00328 0.00000 0.02408 0.02490 -1.47677 D47 -1.76612 0.00021 0.00000 -0.08124 -0.08153 -1.84766 D48 0.47029 0.00108 0.00000 -0.06685 -0.06681 0.40348 D49 2.53734 0.00286 0.00000 -0.01066 -0.00984 2.52750 D50 2.48993 0.00016 0.00000 -0.06572 -0.06628 2.42366 D51 -1.55684 0.00103 0.00000 -0.05133 -0.05155 -1.60839 D52 0.51022 0.00281 0.00000 0.00486 0.00542 0.51563 D53 -1.13155 -0.00159 0.00000 -0.10747 -0.10326 -1.23481 D54 3.01992 -0.00120 0.00000 -0.12311 -0.12140 2.89852 D55 0.88673 -0.00054 0.00000 -0.15648 -0.16378 0.72295 D56 0.92736 -0.00067 0.00000 -0.08657 -0.08490 0.84246 D57 -1.20436 -0.00028 0.00000 -0.10221 -0.10304 -1.30739 D58 2.94564 0.00039 0.00000 -0.13558 -0.14542 2.80022 D59 2.99017 0.00069 0.00000 -0.04667 -0.04264 2.94753 D60 0.85846 0.00108 0.00000 -0.06231 -0.06078 0.79768 D61 -1.27473 0.00174 0.00000 -0.09568 -0.10316 -1.37789 D62 1.97772 0.00077 0.00000 0.50778 0.50094 2.47866 D63 -2.19827 0.00003 0.00000 0.48624 0.48765 -1.71062 D64 -0.12592 -0.00053 0.00000 0.50368 0.49817 0.37224 D65 -1.79677 0.00003 0.00000 -0.36589 -0.36304 -2.15980 D66 2.37775 0.00106 0.00000 -0.34207 -0.34764 2.03011 D67 0.29464 0.00123 0.00000 -0.37517 -0.37563 -0.08099 D68 0.27610 -0.00103 0.00000 0.09297 0.09251 0.36861 D69 2.40024 -0.00203 0.00000 0.12302 0.12336 2.52359 D70 -1.85681 -0.00050 0.00000 0.18179 0.17791 -1.67889 D71 -1.86089 -0.00068 0.00000 0.09551 0.09617 -1.76471 D72 0.26325 -0.00168 0.00000 0.12556 0.12702 0.39028 D73 2.28939 -0.00014 0.00000 0.18433 0.18158 2.47097 D74 2.37825 0.00069 0.00000 0.09169 0.09417 2.47242 D75 -1.78080 -0.00031 0.00000 0.12174 0.12503 -1.65577 D76 0.24534 0.00123 0.00000 0.18051 0.17958 0.42492 D77 1.75415 -0.00008 0.00000 0.11530 0.11490 1.86905 D78 -0.32941 -0.00090 0.00000 0.11449 0.11800 -0.21141 D79 -2.41863 -0.00028 0.00000 0.11235 0.11625 -2.30238 D80 -2.12307 -0.00073 0.00000 -0.36379 -0.35661 -2.47968 D81 -0.07664 -0.00007 0.00000 -0.41340 -0.40781 -0.48445 D82 1.99662 0.00083 0.00000 -0.38689 -0.38551 1.61111 Item Value Threshold Converged? Maximum Force 0.007570 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.697404 0.001800 NO RMS Displacement 0.112310 0.001200 NO Predicted change in Energy= 5.701442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790668 0.663742 1.500527 2 6 0 0.607903 -0.663494 1.485491 3 6 0 0.729882 -1.276841 0.101079 4 6 0 2.143137 -0.790905 -0.397050 5 6 0 1.942025 0.658919 -0.839494 6 6 0 0.885410 1.312664 0.133738 7 1 0 0.735281 1.269126 2.400305 8 1 0 0.449192 -1.268835 2.373666 9 1 0 0.599643 -2.361339 0.072610 10 1 0 2.768115 -0.780985 0.500100 11 1 0 2.864118 1.224306 -1.002603 12 1 0 1.013487 2.395227 0.203935 13 1 0 2.650117 -1.421238 -1.136124 14 1 0 1.442208 0.640667 -1.816761 15 6 0 -2.393003 -0.102481 0.192419 16 6 0 -0.373940 -0.623591 -0.795756 17 6 0 -0.466673 0.890978 -0.511136 18 1 0 -2.759420 -0.467277 1.167510 19 1 0 -0.159156 -0.836758 -1.849348 20 1 0 -0.695690 1.467466 -1.421367 21 1 0 -3.255355 0.196893 -0.427433 22 8 0 -1.523938 0.986265 0.418719 23 8 0 -1.673751 -1.112486 -0.490839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339845 0.000000 3 C 2.393327 1.519102 0.000000 4 C 2.746993 2.432517 1.575296 0.000000 5 C 2.607939 2.989015 2.470048 1.529115 0.000000 6 C 1.515978 2.410280 2.594378 2.507712 1.578289 7 H 1.085890 2.141991 3.430513 3.748464 3.510681 8 H 2.147983 1.086500 2.289870 3.282489 4.033507 9 H 3.350605 2.208841 1.092660 2.251492 3.428684 10 H 2.645447 2.377250 2.135296 1.093423 2.133135 11 H 3.298346 3.852909 3.468258 2.224317 1.093857 12 H 2.174589 3.341056 3.684439 3.433472 2.228383 13 H 3.841435 3.408471 2.288847 1.095709 2.217304 14 H 3.380745 3.647159 2.803989 2.134545 1.097816 15 C 3.526188 3.315450 3.337645 4.625794 4.520734 16 C 2.878620 2.483887 1.565078 2.553945 2.647722 17 C 2.383135 2.749112 2.550685 3.106905 2.442027 18 H 3.740752 3.387990 3.737365 5.156322 5.234498 19 H 3.791481 3.426303 2.188201 2.722467 2.769804 20 H 3.375307 3.832776 3.446929 3.769404 2.819550 21 H 4.506138 4.395942 4.281743 5.488204 5.234120 22 O 2.575215 2.899044 3.209712 4.155870 3.701777 23 O 3.632339 3.051790 2.480893 3.831559 4.041444 6 7 8 9 10 6 C 0.000000 7 H 2.271951 0.000000 8 H 3.445534 2.554173 0.000000 9 H 3.685607 4.314723 2.551677 0.000000 10 H 2.839396 3.456320 3.020869 2.717082 0.000000 11 H 2.283498 4.014193 4.842191 4.375017 2.507694 12 H 1.092370 2.483856 4.295522 4.776340 3.640708 13 H 3.492987 4.838490 4.145590 2.559154 1.760987 14 H 2.136832 4.321846 4.710834 3.645775 3.024396 15 C 3.571285 4.067213 3.767797 3.751363 5.214612 16 C 2.489780 3.876538 3.337532 2.172945 3.402429 17 C 1.556217 3.172408 3.718290 3.472082 3.779143 18 H 4.185889 4.092409 3.520298 4.008688 5.576513 19 H 3.105441 4.826418 4.288429 2.567887 3.753923 20 H 2.223104 4.085608 4.816677 4.309246 4.554725 21 H 4.325019 5.007090 4.870131 4.653558 6.172419 22 O 2.448002 3.018404 3.577784 3.979427 4.642362 23 O 3.580608 4.453562 3.568854 2.654322 4.563116 11 12 13 14 15 11 H 0.000000 12 H 2.500325 0.000000 13 H 2.657542 4.363453 0.000000 14 H 1.739344 2.710257 2.484706 0.000000 15 C 5.552096 4.224080 5.379331 4.392939 0.000000 16 C 3.733969 3.469523 3.145951 2.437046 2.307523 17 C 3.383315 2.228220 3.930819 2.326186 2.278749 18 H 6.260593 4.832932 5.956497 5.271346 1.103694 19 H 3.755682 4.004595 2.956742 2.179039 3.114168 20 H 3.592593 2.534489 4.429492 2.326057 2.819559 21 H 6.231721 4.842965 6.164023 4.918766 1.103400 22 O 4.618643 2.910298 5.063235 3.730259 1.411330 23 O 5.129791 4.473031 4.382642 3.813242 1.415724 16 17 18 19 20 16 C 0.000000 17 C 1.543868 0.000000 18 H 3.093439 3.149508 0.000000 19 H 1.096188 2.206909 3.999915 0.000000 20 H 2.206226 1.101502 3.834645 2.404264 0.000000 21 H 3.018511 2.874979 1.797475 3.560438 3.025582 22 O 2.321439 1.411212 2.049363 3.214058 2.074480 23 O 1.421796 2.339085 2.084488 2.053185 2.911811 21 22 23 21 H 0.000000 22 O 2.082518 0.000000 23 O 2.054255 2.292269 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 0.718523 1.069817 1.212564 2 6 0 0.507395 -0.197936 1.591259 3 6 0 0.660048 -1.201823 0.461400 4 6 0 2.098747 -0.904736 -0.107320 5 6 0 1.943555 0.346114 -0.973048 6 6 0 0.870961 1.274884 -0.281725 7 1 0 0.647696 1.919104 1.885507 8 1 0 0.307254 -0.505186 2.614011 9 1 0 0.507135 -2.242814 0.756122 10 1 0 2.694858 -0.631519 0.767653 11 1 0 2.882507 0.825550 -1.264652 12 1 0 1.020341 2.326649 -0.536184 13 1 0 2.615159 -1.734364 -0.602915 14 1 0 1.474885 0.039374 -1.917219 15 6 0 -2.437774 -0.019763 0.079158 16 6 0 -0.400077 -0.837378 -0.630746 17 6 0 -0.468750 0.693406 -0.819191 18 1 0 -2.842985 -0.069143 1.104587 19 1 0 -0.156502 -1.360968 -1.562493 20 1 0 -0.655973 0.970835 -1.868614 21 1 0 -3.273172 0.088218 -0.633542 22 8 0 -1.552804 1.076711 -0.001008 23 8 0 -1.719319 -1.196867 -0.241037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0936151 1.1714056 1.0779637 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 679.3465456291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996711 0.079845 0.013479 0.003209 Ang= 9.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.562179549 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0091 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 0.007438002 -0.003509280 0.002954929 2 6 0.006087031 -0.001262617 0.000223017 3 6 -0.001375939 0.005564803 0.000502528 4 6 -0.000418890 0.000921778 0.008166270 5 6 -0.007295019 0.000393943 -0.004021709 6 6 -0.002561417 -0.000431350 0.001059573 7 1 0.000849966 0.000073856 -0.000053123 8 1 -0.000485485 0.000098076 0.000025085 9 1 0.002061028 -0.000210730 0.002139768 10 1 0.005495030 -0.003912343 -0.003019692 11 1 0.001265632 0.000314629 0.008984151 12 1 -0.002654505 0.000665277 -0.001707995 13 1 -0.006592653 0.000301991 -0.004595523 14 1 0.006287216 0.003624021 -0.003509723 15 6 -0.003371942 0.002045924 0.001723253 16 6 0.000363331 -0.006024699 -0.001050481 17 6 0.007142691 0.001466786 -0.003432784 18 1 0.002884424 0.000892776 -0.002873539 19 1 -0.003335719 -0.001090457 0.000022306 20 1 0.001649928 -0.000021280 -0.000175857 21 1 0.000514389 0.000488468 -0.000130805 22 8 -0.013536830 0.002741368 -0.003670518 23 8 -0.000410269 -0.003130942 0.002440870 ------------------------------------------------------------------- Cartesian Forces: Max 0.013536830 RMS 0.003719106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006774959 RMS 0.002227283 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 --- -0.00149 0.00525 0.00574 0.01076 0.01354 Eigenvalues --- 0.01944 0.02186 0.02634 0.02769 0.03322 Eigenvalues --- 0.03879 0.04044 0.04091 0.04226 0.04356 Eigenvalues --- 0.04473 0.04893 0.05597 0.05997 0.06396 Eigenvalues --- 0.06806 0.06812 0.07751 0.08161 0.08537 Eigenvalues --- 0.08547 0.08709 0.09546 0.09757 0.10449 Eigenvalues --- 0.10604 0.10948 0.11144 0.11438 0.12310 Eigenvalues --- 0.16753 0.17005 0.18981 0.19683 0.21240 Eigenvalues --- 0.22771 0.23546 0.23848 0.24152 0.25359 Eigenvalues --- 0.26846 0.29454 0.30079 0.30817 0.32370 Eigenvalues --- 0.32873 0.32901 0.33271 0.33349 0.33932 Eigenvalues --- 0.34004 0.34065 0.34301 0.34896 0.35987 Eigenvalues --- 0.36082 0.38986 0.52899 Eigenvectors required to have negative eigenvalues: D64 D67 D63 D62 D66 1 0.36031 -0.35348 0.34719 0.34274 -0.33459 D65 D82 D81 D80 D78 1 -0.33416 -0.22421 -0.22271 -0.21030 0.20450 RFO step: Lambda0=2.285187355D-05 Lambda=-1.48607866D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06734069 RMS(Int)= 0.00296947 Iteration 2 RMS(Cart)= 0.00327042 RMS(Int)= 0.00063069 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00063067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 -0.00005 0.00000 -0.00166 -0.00155 2.53039 R2 2.86478 0.00400 0.00000 0.00753 0.00714 2.87193 R3 2.05203 -0.00005 0.00000 0.00004 0.00004 2.05208 R4 2.87069 -0.00112 0.00000 -0.01174 -0.01128 2.85941 R5 2.05319 0.00004 0.00000 0.00002 0.00002 2.05321 R6 2.97688 -0.00215 0.00000 -0.01113 -0.01107 2.96581 R7 2.06483 -0.00009 0.00000 0.00070 0.00070 2.06553 R8 2.95757 0.00353 0.00000 -0.00317 -0.00315 2.95442 R9 2.88961 0.00070 0.00000 0.01504 0.01532 2.90493 R10 2.06627 0.00063 0.00000 0.00120 0.00120 2.06746 R11 2.07059 -0.00012 0.00000 0.00086 0.00086 2.07145 R12 2.98253 -0.00253 0.00000 -0.00967 -0.00971 2.97282 R13 2.06709 -0.00011 0.00000 0.00022 0.00022 2.06731 R14 2.07457 0.00020 0.00000 0.00016 0.00016 2.07473 R15 2.06428 0.00024 0.00000 0.00098 0.00098 2.06526 R16 2.94082 0.00545 0.00000 0.00537 0.00517 2.94600 R17 2.08568 -0.00379 0.00000 -0.00749 -0.00749 2.07819 R18 2.08512 -0.00020 0.00000 -0.00170 -0.00170 2.08342 R19 2.66703 -0.00240 0.00000 -0.01007 -0.00955 2.65748 R20 2.67533 0.00175 0.00000 0.00217 0.00310 2.67843 R21 2.91749 0.00544 0.00000 0.01840 0.01718 2.93466 R22 2.07150 -0.00046 0.00000 0.00012 0.00012 2.07162 R23 2.68680 0.00279 0.00000 0.00043 0.00050 2.68730 R24 2.08154 -0.00021 0.00000 -0.00298 -0.00298 2.07856 R25 2.66680 0.00677 0.00000 0.02086 0.02039 2.68719 A1 2.00693 0.00036 0.00000 0.00500 0.00372 2.01064 A2 2.15867 -0.00017 0.00000 0.00060 0.00114 2.15981 A3 2.10786 -0.00026 0.00000 -0.00328 -0.00270 2.10515 A4 1.98147 0.00001 0.00000 0.00277 0.00231 1.98378 A5 2.16839 -0.00002 0.00000 -0.00075 -0.00064 2.16776 A6 2.13148 0.00008 0.00000 -0.00072 -0.00060 2.13087 A7 1.80870 -0.00273 0.00000 -0.00054 -0.00093 1.80777 A8 1.99864 -0.00072 0.00000 -0.00878 -0.00913 1.98952 A9 1.87241 0.00568 0.00000 0.03558 0.03576 1.90817 A10 1.98763 0.00036 0.00000 -0.01443 -0.01385 1.97377 A11 1.89946 -0.00135 0.00000 -0.01136 -0.01215 1.88732 A12 1.89155 -0.00095 0.00000 0.00194 0.00204 1.89359 A13 1.84002 0.00097 0.00000 0.02298 0.02052 1.86054 A14 1.82982 0.00024 0.00000 0.01702 0.01662 1.84644 A15 2.03861 -0.00105 0.00000 -0.03044 -0.02917 2.00943 A16 1.87967 0.00069 0.00000 0.01617 0.01627 1.89593 A17 1.99449 -0.00068 0.00000 -0.01867 -0.01799 1.97650 A18 1.86941 0.00002 0.00000 -0.00089 -0.00096 1.86844 A19 1.87796 0.00067 0.00000 0.01834 0.01562 1.89358 A20 2.00683 -0.00048 0.00000 -0.01815 -0.01766 1.98917 A21 1.87726 0.00086 0.00000 0.01602 0.01608 1.89334 A22 2.02884 -0.00149 0.00000 -0.03645 -0.03523 1.99362 A23 1.82452 0.00075 0.00000 0.02390 0.02363 1.84815 A24 1.83345 -0.00003 0.00000 0.00406 0.00413 1.83759 A25 2.00478 -0.00373 0.00000 -0.03533 -0.03586 1.96892 A26 1.95369 0.00073 0.00000 0.00780 0.00734 1.96102 A27 1.77554 0.00559 0.00000 0.05589 0.05584 1.83138 A28 1.95156 0.00031 0.00000 -0.00878 -0.00842 1.94314 A29 1.78635 -0.00155 0.00000 -0.00265 -0.00304 1.78331 A30 1.97908 -0.00119 0.00000 -0.01302 -0.01298 1.96609 A31 1.90342 0.00115 0.00000 0.00900 0.00900 1.91241 A32 1.89415 -0.00133 0.00000 0.00080 0.00075 1.89490 A33 1.93826 -0.00085 0.00000 -0.00996 -0.00974 1.92852 A34 1.94124 0.00010 0.00000 -0.00629 -0.00603 1.93521 A35 1.89600 0.00027 0.00000 -0.00102 -0.00103 1.89497 A36 1.89115 0.00064 0.00000 0.00722 0.00683 1.89798 A37 1.92431 -0.00026 0.00000 0.00369 0.00226 1.92657 A38 1.90859 -0.00201 0.00000 -0.01651 -0.01632 1.89227 A39 1.95882 0.00347 0.00000 0.01156 0.01295 1.97177 A40 1.96030 0.00141 0.00000 -0.00217 -0.00174 1.95857 A41 1.81613 -0.00101 0.00000 0.00966 0.00896 1.82510 A42 1.89482 -0.00142 0.00000 -0.00476 -0.00486 1.88996 A43 1.86506 -0.00158 0.00000 0.01072 0.00926 1.87432 A44 1.96195 -0.00025 0.00000 -0.00879 -0.00846 1.95349 A45 1.93861 0.00439 0.00000 0.01901 0.01997 1.95858 A46 1.95366 0.00198 0.00000 0.00386 0.00435 1.95801 A47 1.80566 -0.00129 0.00000 0.00557 0.00458 1.81024 A48 1.93198 -0.00316 0.00000 -0.02747 -0.02724 1.90475 A49 1.87926 0.00106 0.00000 0.02062 0.01853 1.89779 A50 1.89932 0.00143 0.00000 0.00941 0.00816 1.90748 D1 0.14348 -0.00053 0.00000 -0.02738 -0.02742 0.11607 D2 -3.06227 0.00086 0.00000 -0.00489 -0.00482 -3.06708 D3 3.13625 -0.00114 0.00000 -0.01003 -0.01021 3.12604 D4 -0.06951 0.00026 0.00000 0.01246 0.01239 -0.05712 D5 -0.91182 -0.00208 0.00000 -0.03344 -0.03273 -0.94455 D6 3.12129 0.00012 0.00000 0.00333 0.00337 3.12466 D7 1.00271 -0.00217 0.00000 -0.01852 -0.02001 0.98270 D8 2.37387 -0.00151 0.00000 -0.05058 -0.04968 2.32419 D9 0.12380 0.00070 0.00000 -0.01380 -0.01358 0.11021 D10 -1.99478 -0.00160 0.00000 -0.03566 -0.03697 -2.03174 D11 0.94974 0.00197 0.00000 0.03004 0.02972 0.97946 D12 3.12516 0.00002 0.00000 0.00616 0.00634 3.13150 D13 -1.05812 0.00239 0.00000 0.02838 0.02886 -1.02926 D14 -2.12922 0.00061 0.00000 0.00809 0.00766 -2.12156 D15 0.04620 -0.00134 0.00000 -0.01579 -0.01571 0.03048 D16 2.14610 0.00103 0.00000 0.00643 0.00680 2.15290 D17 -1.36398 -0.00133 0.00000 0.05487 0.05488 -1.30910 D18 0.61760 -0.00006 0.00000 0.08939 0.08939 0.70700 D19 2.68319 -0.00046 0.00000 0.08302 0.08314 2.76633 D20 2.73667 0.00129 0.00000 0.07499 0.07504 2.81171 D21 -1.56493 0.00255 0.00000 0.10951 0.10956 -1.45537 D22 0.50066 0.00216 0.00000 0.10314 0.10330 0.60396 D23 0.62452 0.00324 0.00000 0.09029 0.08992 0.71444 D24 2.60610 0.00451 0.00000 0.12481 0.12444 2.73054 D25 -1.61150 0.00411 0.00000 0.11843 0.11818 -1.49332 D26 0.72289 -0.00101 0.00000 0.03317 0.03298 0.75587 D27 2.88641 -0.00078 0.00000 0.02167 0.02133 2.90774 D28 -1.29297 -0.00169 0.00000 0.01192 0.01237 -1.28060 D29 -1.22355 0.00000 0.00000 0.02172 0.02240 -1.20115 D30 0.93997 0.00023 0.00000 0.01021 0.01074 0.95072 D31 3.04378 -0.00068 0.00000 0.00046 0.00179 3.04557 D32 2.88956 0.00102 0.00000 0.04548 0.04566 2.93523 D33 -1.23010 0.00125 0.00000 0.03397 0.03401 -1.19610 D34 0.87371 0.00034 0.00000 0.02423 0.02505 0.89876 D35 0.61925 -0.00117 0.00000 -0.10523 -0.10607 0.51318 D36 2.91033 -0.00302 0.00000 -0.15418 -0.15475 2.75558 D37 -1.33766 -0.00276 0.00000 -0.14888 -0.14924 -1.48690 D38 -1.32727 -0.00217 0.00000 -0.14170 -0.14209 -1.46935 D39 0.96381 -0.00402 0.00000 -0.19065 -0.19077 0.77304 D40 2.99901 -0.00376 0.00000 -0.18535 -0.18526 2.81376 D41 2.88142 -0.00226 0.00000 -0.14031 -0.14090 2.74053 D42 -1.11068 -0.00411 0.00000 -0.18926 -0.18958 -1.30026 D43 0.92452 -0.00385 0.00000 -0.18396 -0.18407 0.74045 D44 0.43125 0.00300 0.00000 0.10473 0.10408 0.53533 D45 2.68239 0.00100 0.00000 0.07626 0.07639 2.75878 D46 -1.47677 -0.00120 0.00000 0.05475 0.05509 -1.42169 D47 -1.84766 0.00429 0.00000 0.14379 0.14310 -1.70456 D48 0.40348 0.00230 0.00000 0.11532 0.11541 0.51889 D49 2.52750 0.00010 0.00000 0.09380 0.09411 2.62161 D50 2.42366 0.00461 0.00000 0.14178 0.14113 2.56479 D51 -1.60839 0.00261 0.00000 0.11331 0.11345 -1.49495 D52 0.51563 0.00041 0.00000 0.09179 0.09214 0.60778 D53 -1.23481 0.00506 0.00000 0.08336 0.08357 -1.15125 D54 2.89852 0.00382 0.00000 0.07667 0.07711 2.97563 D55 0.72295 0.00481 0.00000 0.10491 0.10418 0.82713 D56 0.84246 0.00250 0.00000 0.06451 0.06412 0.90658 D57 -1.30739 0.00127 0.00000 0.05783 0.05767 -1.24973 D58 2.80022 0.00226 0.00000 0.08606 0.08474 2.88496 D59 2.94753 0.00129 0.00000 0.04563 0.04573 2.99326 D60 0.79768 0.00005 0.00000 0.03895 0.03927 0.83695 D61 -1.37789 0.00104 0.00000 0.06718 0.06634 -1.31155 D62 2.47866 -0.00123 0.00000 -0.07189 -0.07215 2.40651 D63 -1.71062 -0.00060 0.00000 -0.06411 -0.06426 -1.77488 D64 0.37224 0.00020 0.00000 -0.06457 -0.06484 0.30740 D65 -2.15980 0.00026 0.00000 0.00800 0.00784 -2.15196 D66 2.03011 -0.00081 0.00000 0.00365 0.00335 2.03346 D67 -0.08099 -0.00147 0.00000 0.00758 0.00721 -0.07378 D68 0.36861 -0.00242 0.00000 -0.08042 -0.08044 0.28817 D69 2.52359 -0.00256 0.00000 -0.08164 -0.08189 2.44171 D70 -1.67889 -0.00610 0.00000 -0.10903 -0.10936 -1.78825 D71 -1.76471 -0.00063 0.00000 -0.06034 -0.05996 -1.82467 D72 0.39028 -0.00077 0.00000 -0.06156 -0.06141 0.32887 D73 2.47097 -0.00431 0.00000 -0.08895 -0.08888 2.38210 D74 2.47242 0.00097 0.00000 -0.05932 -0.05862 2.41381 D75 -1.65577 0.00082 0.00000 -0.06054 -0.06007 -1.71584 D76 0.42492 -0.00271 0.00000 -0.08793 -0.08753 0.33739 D77 1.86905 0.00272 0.00000 0.06264 0.06225 1.93130 D78 -0.21141 0.00186 0.00000 0.04640 0.04706 -0.16435 D79 -2.30238 0.00145 0.00000 0.04607 0.04668 -2.25571 D80 -2.47968 0.00181 0.00000 0.06850 0.06995 -2.40973 D81 -0.48445 0.00121 0.00000 0.09217 0.09229 -0.39216 D82 1.61111 0.00124 0.00000 0.08632 0.08665 1.69777 Item Value Threshold Converged? Maximum Force 0.006775 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.323650 0.001800 NO RMS Displacement 0.067352 0.001200 NO Predicted change in Energy=-1.176089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817428 0.659429 1.518786 2 6 0 0.671527 -0.671592 1.509588 3 6 0 0.732637 -1.279670 0.125363 4 6 0 2.117341 -0.792736 -0.430174 5 6 0 1.946478 0.690286 -0.796931 6 6 0 0.855751 1.315703 0.148566 7 1 0 0.786347 1.263500 2.420638 8 1 0 0.559479 -1.279916 2.402836 9 1 0 0.624095 -2.367224 0.112517 10 1 0 2.817096 -0.867206 0.407533 11 1 0 2.885407 1.250650 -0.831335 12 1 0 0.958933 2.401941 0.210607 13 1 0 2.529135 -1.395875 -1.247621 14 1 0 1.534964 0.752359 -1.812897 15 6 0 -2.435264 -0.081567 0.165854 16 6 0 -0.393832 -0.658314 -0.763029 17 6 0 -0.470288 0.877221 -0.544029 18 1 0 -2.792849 -0.377087 1.162951 19 1 0 -0.193181 -0.918382 -1.808913 20 1 0 -0.642855 1.422667 -1.483470 21 1 0 -3.296940 0.147518 -0.482636 22 8 0 -1.599712 1.041069 0.304290 23 8 0 -1.691435 -1.132751 -0.426303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339025 0.000000 3 C 2.389335 1.513134 0.000000 4 C 2.756266 2.422340 1.569437 0.000000 5 C 2.576481 2.966520 2.490936 1.537224 0.000000 6 C 1.519759 2.415711 2.598395 2.524295 1.573149 7 H 1.085912 2.141910 3.426206 3.758561 3.468030 8 H 2.146891 1.086510 2.284046 3.269591 4.005492 9 H 3.342992 2.197550 1.093032 2.236808 3.453137 10 H 2.750304 2.419971 2.143530 1.094055 2.152786 11 H 3.185772 3.751826 3.457197 2.219523 1.093974 12 H 2.183507 3.349113 3.689544 3.458102 2.218139 13 H 3.848015 3.402572 2.264066 1.096162 2.212391 14 H 3.409341 3.716459 2.920569 2.153695 1.097900 15 C 3.599931 3.435971 3.387135 4.646205 4.552183 16 C 2.900048 2.509971 1.563411 2.536701 2.701282 17 C 2.441486 2.814233 2.558768 3.081809 2.437143 18 H 3.772941 3.494108 3.784217 5.178878 5.238478 19 H 3.818952 3.438179 2.174647 2.693551 2.861829 20 H 3.424690 3.882257 3.432629 3.692712 2.777114 21 H 4.603886 4.515377 4.317872 5.495568 5.280797 22 O 2.731889 3.089414 3.295102 4.209366 3.729773 23 O 3.645500 3.089325 2.490390 3.823924 4.085981 6 7 8 9 10 6 C 0.000000 7 H 2.273731 0.000000 8 H 3.450615 2.553577 0.000000 9 H 3.690381 4.305335 2.536133 0.000000 10 H 2.946019 3.566012 3.041118 2.673265 0.000000 11 H 2.254759 3.870600 4.719488 4.369599 2.454541 12 H 1.092889 2.492001 4.303661 4.781910 3.765484 13 H 3.478822 4.854453 4.149557 2.534299 1.761235 14 H 2.150819 4.329493 4.780598 3.777393 3.032683 15 C 3.575394 4.155963 3.925380 3.819260 5.316288 16 C 2.507830 3.901530 3.364207 2.173276 3.424020 17 C 1.558954 3.243084 3.794427 3.486424 3.841275 18 H 4.148108 4.133273 3.686532 4.091401 5.681757 19 H 3.150099 4.858929 4.293720 2.541451 3.738586 20 H 2.218289 4.160530 4.883947 4.302977 4.559679 21 H 4.359807 5.132996 5.023493 4.696025 6.261270 22 O 2.475677 3.197137 3.801706 4.074132 4.812522 23 O 3.579603 4.470626 3.618328 2.678792 4.592674 11 12 13 14 15 11 H 0.000000 12 H 2.474351 0.000000 13 H 2.702650 4.360661 0.000000 14 H 1.742256 2.673481 2.433684 0.000000 15 C 5.574829 4.205993 5.326403 4.513711 0.000000 16 C 3.795025 3.484695 3.053287 2.610072 2.315795 17 C 3.388611 2.221918 3.828648 2.376268 2.298768 18 H 6.234524 4.765063 5.930624 5.372270 1.099729 19 H 3.890766 4.053439 2.820293 2.403721 3.102724 20 H 3.592144 2.528754 4.249861 2.302331 2.862817 21 H 6.289666 4.865744 6.075394 5.048041 1.102499 22 O 4.631399 2.899554 5.039295 3.793683 1.406279 23 O 5.176111 4.463648 4.307784 3.985716 1.417364 16 17 18 19 20 16 C 0.000000 17 C 1.552957 0.000000 18 H 3.089300 3.143463 0.000000 19 H 1.096252 2.213800 3.985380 0.000000 20 H 2.216198 1.099927 3.855534 2.405957 0.000000 21 H 3.025892 2.919965 1.799243 3.539558 3.109959 22 O 2.341201 1.422002 2.042557 3.206774 2.063318 23 O 1.422058 2.354792 2.076023 2.049958 2.957581 21 22 23 21 H 0.000000 22 O 2.073226 0.000000 23 O 2.054242 2.295141 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 0.782515 0.947006 1.312718 2 6 0 0.617186 -0.354695 1.579602 3 6 0 0.682653 -1.239084 0.353574 4 6 0 2.079627 -0.896011 -0.274037 5 6 0 1.934083 0.479749 -0.944230 6 6 0 0.843626 1.302212 -0.163683 7 1 0 0.751646 1.726394 2.068236 8 1 0 0.487647 -0.761686 2.578643 9 1 0 0.558286 -2.303927 0.566560 10 1 0 2.770137 -0.802577 0.569422 11 1 0 2.881424 1.008940 -1.083089 12 1 0 0.962141 2.376105 -0.328353 13 1 0 2.490354 -1.661567 -0.942466 14 1 0 1.533300 0.333415 -1.955834 15 6 0 -2.467561 -0.019894 0.103748 16 6 0 -0.425990 -0.803039 -0.658864 17 6 0 -0.481996 0.745205 -0.766017 18 1 0 -2.839005 -0.096284 1.136026 19 1 0 -0.219144 -1.278197 -1.624891 20 1 0 -0.637507 1.084578 -1.800658 21 1 0 -3.319514 0.079373 -0.588947 22 8 0 -1.616987 1.096495 0.015315 23 8 0 -1.733591 -1.180652 -0.246754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0710991 1.1494140 1.0560630 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.3410095050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999026 -0.042757 -0.010826 -0.001302 Ang= -5.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.573055220 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0093 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 -0.000195888 0.001598201 -0.000637237 2 6 -0.000949302 0.001233507 -0.000897396 3 6 -0.000342789 0.003105321 -0.001251182 4 6 0.000638889 0.000224698 0.004721010 5 6 -0.003981119 0.000916038 -0.003039680 6 6 -0.001908955 -0.003788385 0.000058688 7 1 0.001257259 0.000051912 0.000189912 8 1 0.000114654 0.000028158 0.000037231 9 1 0.001741312 -0.000209963 0.001546079 10 1 0.003340835 -0.002677608 -0.002832660 11 1 0.000854944 -0.000998423 0.006366372 12 1 -0.002472806 0.000166942 -0.000799267 13 1 -0.004913308 0.000958117 -0.003172992 14 1 0.003493221 0.002215857 -0.002058482 15 6 -0.001358072 -0.000123850 -0.001179247 16 6 0.001438383 -0.001407986 0.000441960 17 6 0.001032393 -0.002295499 0.002418222 18 1 0.000832612 0.000120736 -0.001002465 19 1 -0.002142848 0.000115396 -0.000748925 20 1 0.003205086 -0.000293088 -0.000890922 21 1 -0.000344779 0.000085764 -0.000025917 22 8 -0.000318188 0.002531002 -0.000206690 23 8 0.000978466 -0.001556847 0.002963586 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366372 RMS 0.002013545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714494 RMS 0.000902531 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 --- -0.00143 0.00518 0.00619 0.01076 0.01358 Eigenvalues --- 0.01949 0.02195 0.02641 0.02768 0.03339 Eigenvalues --- 0.03910 0.04059 0.04107 0.04233 0.04367 Eigenvalues --- 0.04517 0.04922 0.05610 0.06009 0.06435 Eigenvalues --- 0.06817 0.06821 0.07782 0.08212 0.08550 Eigenvalues --- 0.08575 0.08734 0.09595 0.09780 0.10480 Eigenvalues --- 0.10636 0.10997 0.11154 0.11458 0.12343 Eigenvalues --- 0.16910 0.17173 0.19284 0.19821 0.21487 Eigenvalues --- 0.22908 0.23770 0.24022 0.24380 0.25672 Eigenvalues --- 0.26877 0.29651 0.30160 0.30893 0.32380 Eigenvalues --- 0.32890 0.32905 0.33274 0.33377 0.33934 Eigenvalues --- 0.34007 0.34068 0.34305 0.34978 0.35988 Eigenvalues --- 0.36083 0.39187 0.53037 Eigenvectors required to have negative eigenvalues: D64 D67 D63 D62 D65 1 0.35851 -0.35547 0.34553 0.34239 -0.33889 D66 D82 D81 D77 D78 1 -0.33757 -0.21871 -0.21765 0.20944 0.20868 RFO step: Lambda0=2.009632920D-04 Lambda=-7.79196857D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06836583 RMS(Int)= 0.00334874 Iteration 2 RMS(Cart)= 0.00414873 RMS(Int)= 0.00064514 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00064511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53039 -0.00037 0.00000 -0.00123 -0.00116 2.52923 R2 2.87193 -0.00157 0.00000 -0.01873 -0.01861 2.85331 R3 2.05208 0.00015 0.00000 0.00084 0.00084 2.05292 R4 2.85941 -0.00011 0.00000 0.00257 0.00250 2.86191 R5 2.05321 0.00000 0.00000 0.00020 0.00020 2.05340 R6 2.96581 -0.00106 0.00000 -0.01517 -0.01502 2.95079 R7 2.06553 0.00002 0.00000 0.00113 0.00113 2.06666 R8 2.95442 -0.00169 0.00000 -0.02194 -0.02222 2.93220 R9 2.90493 -0.00027 0.00000 0.01035 0.01087 2.91581 R10 2.06746 0.00015 0.00000 0.00019 0.00019 2.06766 R11 2.07145 -0.00001 0.00000 0.00069 0.00069 2.07213 R12 2.97282 -0.00101 0.00000 -0.01892 -0.01876 2.95406 R13 2.06731 0.00002 0.00000 0.00000 0.00000 2.06731 R14 2.07473 0.00072 0.00000 0.00367 0.00367 2.07840 R15 2.06526 -0.00011 0.00000 0.00073 0.00073 2.06599 R16 2.94600 -0.00267 0.00000 -0.02209 -0.02222 2.92378 R17 2.07819 -0.00121 0.00000 -0.00485 -0.00485 2.07333 R18 2.08342 0.00030 0.00000 -0.00116 -0.00116 2.08227 R19 2.65748 0.00095 0.00000 0.01424 0.01426 2.67174 R20 2.67843 0.00028 0.00000 -0.00616 -0.00557 2.67286 R21 2.93466 -0.00032 0.00000 -0.00558 -0.00649 2.92817 R22 2.07162 0.00029 0.00000 0.00227 0.00227 2.07389 R23 2.68730 0.00011 0.00000 0.00370 0.00407 2.69137 R24 2.07856 0.00011 0.00000 0.00113 0.00113 2.07969 R25 2.68719 0.00021 0.00000 -0.00097 -0.00154 2.68565 A1 2.01064 -0.00039 0.00000 -0.01063 -0.01110 1.99955 A2 2.15981 0.00021 0.00000 0.00436 0.00410 2.16391 A3 2.10515 0.00023 0.00000 0.01177 0.01152 2.11668 A4 1.98378 0.00011 0.00000 0.00712 0.00672 1.99050 A5 2.16776 -0.00010 0.00000 -0.00119 -0.00103 2.16673 A6 2.13087 -0.00001 0.00000 -0.00631 -0.00612 2.12475 A7 1.80777 0.00044 0.00000 0.02843 0.02811 1.83589 A8 1.98952 0.00000 0.00000 -0.01085 -0.01079 1.97873 A9 1.90817 0.00001 0.00000 -0.00565 -0.00532 1.90285 A10 1.97377 -0.00055 0.00000 -0.01966 -0.01882 1.95495 A11 1.88732 -0.00005 0.00000 -0.00609 -0.00693 1.88039 A12 1.89359 0.00016 0.00000 0.01380 0.01378 1.90737 A13 1.86054 -0.00027 0.00000 0.01732 0.01479 1.87533 A14 1.84644 0.00051 0.00000 0.01800 0.01806 1.86450 A15 2.00943 -0.00036 0.00000 -0.03152 -0.03077 1.97866 A16 1.89593 0.00039 0.00000 0.01839 0.01839 1.91432 A17 1.97650 -0.00019 0.00000 -0.02246 -0.02175 1.95474 A18 1.86844 0.00001 0.00000 0.00545 0.00545 1.87389 A19 1.89358 0.00028 0.00000 0.01051 0.00805 1.90163 A20 1.98917 -0.00077 0.00000 -0.02744 -0.02681 1.96236 A21 1.89334 0.00042 0.00000 0.01286 0.01336 1.90670 A22 1.99362 -0.00033 0.00000 -0.01692 -0.01626 1.97735 A23 1.84815 0.00010 0.00000 0.00506 0.00542 1.85358 A24 1.83759 0.00040 0.00000 0.02016 0.02002 1.85761 A25 1.96892 0.00035 0.00000 -0.00022 -0.00104 1.96788 A26 1.96102 -0.00033 0.00000 -0.00312 -0.00323 1.95779 A27 1.83138 0.00060 0.00000 0.01019 0.01055 1.84193 A28 1.94314 0.00000 0.00000 -0.00025 0.00066 1.94379 A29 1.78331 -0.00033 0.00000 0.01907 0.01841 1.80172 A30 1.96609 -0.00025 0.00000 -0.02411 -0.02401 1.94208 A31 1.91241 0.00015 0.00000 0.00310 0.00307 1.91548 A32 1.89490 -0.00053 0.00000 -0.00617 -0.00575 1.88915 A33 1.92852 -0.00051 0.00000 -0.00599 -0.00550 1.92303 A34 1.93521 0.00039 0.00000 -0.00360 -0.00301 1.93220 A35 1.89497 0.00022 0.00000 0.00415 0.00469 1.89966 A36 1.89798 0.00028 0.00000 0.00846 0.00642 1.90440 A37 1.92657 -0.00046 0.00000 -0.00817 -0.00875 1.91782 A38 1.89227 0.00025 0.00000 0.01916 0.01905 1.91133 A39 1.97177 0.00014 0.00000 -0.00060 0.00047 1.97224 A40 1.95857 -0.00006 0.00000 -0.00467 -0.00444 1.95412 A41 1.82510 0.00047 0.00000 0.00429 0.00361 1.82871 A42 1.88996 -0.00034 0.00000 -0.01110 -0.01100 1.87896 A43 1.87432 0.00059 0.00000 0.01644 0.01605 1.89037 A44 1.95349 -0.00066 0.00000 -0.02501 -0.02486 1.92862 A45 1.95858 -0.00045 0.00000 -0.01087 -0.01011 1.94847 A46 1.95801 -0.00014 0.00000 -0.00900 -0.00893 1.94908 A47 1.81024 0.00033 0.00000 0.01681 0.01585 1.82609 A48 1.90475 0.00040 0.00000 0.01434 0.01434 1.91909 A49 1.89779 -0.00052 0.00000 0.01357 0.00934 1.90713 A50 1.90748 -0.00038 0.00000 0.00529 0.00308 1.91056 D1 0.11607 -0.00023 0.00000 -0.01907 -0.01922 0.09685 D2 -3.06708 -0.00024 0.00000 -0.02947 -0.02975 -3.09684 D3 3.12604 0.00024 0.00000 0.02927 0.02925 -3.12790 D4 -0.05712 0.00023 0.00000 0.01888 0.01871 -0.03841 D5 -0.94455 -0.00015 0.00000 -0.02308 -0.02242 -0.96697 D6 3.12466 -0.00015 0.00000 -0.01994 -0.01977 3.10489 D7 0.98270 -0.00005 0.00000 0.00474 0.00462 0.98732 D8 2.32419 -0.00060 0.00000 -0.06924 -0.06889 2.25530 D9 0.11021 -0.00061 0.00000 -0.06611 -0.06624 0.04397 D10 -2.03174 -0.00051 0.00000 -0.04142 -0.04185 -2.07359 D11 0.97946 0.00022 0.00000 0.00225 0.00145 0.98091 D12 3.13150 -0.00015 0.00000 -0.00877 -0.00891 3.12260 D13 -1.02926 0.00006 0.00000 -0.00256 -0.00241 -1.03167 D14 -2.12156 0.00024 0.00000 0.01227 0.01158 -2.10999 D15 0.03048 -0.00013 0.00000 0.00125 0.00122 0.03170 D16 2.15290 0.00008 0.00000 0.00745 0.00772 2.16062 D17 -1.30910 0.00101 0.00000 0.08505 0.08524 -1.22387 D18 0.70700 0.00158 0.00000 0.12226 0.12233 0.82933 D19 2.76633 0.00174 0.00000 0.12334 0.12352 2.88984 D20 2.81171 0.00103 0.00000 0.09054 0.09069 2.90240 D21 -1.45537 0.00159 0.00000 0.12775 0.12778 -1.32759 D22 0.60396 0.00175 0.00000 0.12883 0.12897 0.73293 D23 0.71444 0.00121 0.00000 0.08972 0.08975 0.80419 D24 2.73054 0.00177 0.00000 0.12692 0.12684 2.85738 D25 -1.49332 0.00193 0.00000 0.12801 0.12803 -1.36529 D26 0.75587 0.00052 0.00000 0.03594 0.03585 0.79172 D27 2.90774 0.00031 0.00000 0.03758 0.03725 2.94499 D28 -1.28060 0.00015 0.00000 0.03634 0.03679 -1.24381 D29 -1.20115 0.00003 0.00000 0.00860 0.00916 -1.19198 D30 0.95072 -0.00018 0.00000 0.01024 0.01057 0.96129 D31 3.04557 -0.00034 0.00000 0.00900 0.01011 3.05568 D32 2.93523 0.00063 0.00000 0.02787 0.02800 2.96323 D33 -1.19610 0.00042 0.00000 0.02951 0.02941 -1.16669 D34 0.89876 0.00026 0.00000 0.02827 0.02895 0.92770 D35 0.51318 -0.00110 0.00000 -0.11407 -0.11428 0.39890 D36 2.75558 -0.00191 0.00000 -0.14947 -0.14965 2.60593 D37 -1.48690 -0.00158 0.00000 -0.13219 -0.13216 -1.61906 D38 -1.46935 -0.00174 0.00000 -0.15220 -0.15227 -1.62162 D39 0.77304 -0.00255 0.00000 -0.18760 -0.18764 0.58541 D40 2.81376 -0.00223 0.00000 -0.17032 -0.17015 2.64361 D41 2.74053 -0.00190 0.00000 -0.15750 -0.15773 2.58280 D42 -1.30026 -0.00271 0.00000 -0.19290 -0.19309 -1.49335 D43 0.74045 -0.00239 0.00000 -0.17562 -0.17560 0.56485 D44 0.53533 0.00112 0.00000 0.10005 0.10006 0.63538 D45 2.75878 0.00095 0.00000 0.09542 0.09538 2.85415 D46 -1.42169 0.00046 0.00000 0.07801 0.07810 -1.34359 D47 -1.70456 0.00218 0.00000 0.14144 0.14155 -1.56301 D48 0.51889 0.00200 0.00000 0.13681 0.13687 0.65576 D49 2.62161 0.00152 0.00000 0.11940 0.11959 2.74120 D50 2.56479 0.00180 0.00000 0.12263 0.12247 2.68726 D51 -1.49495 0.00162 0.00000 0.11800 0.11779 -1.37716 D52 0.60778 0.00114 0.00000 0.10059 0.10051 0.70829 D53 -1.15125 0.00029 0.00000 0.02434 0.02447 -1.12678 D54 2.97563 0.00049 0.00000 0.04035 0.04066 3.01629 D55 0.82713 0.00079 0.00000 0.04840 0.04752 0.87465 D56 0.90658 0.00077 0.00000 0.03596 0.03547 0.94205 D57 -1.24973 0.00097 0.00000 0.05197 0.05165 -1.19807 D58 2.88496 0.00127 0.00000 0.06001 0.05852 2.94347 D59 2.99326 0.00045 0.00000 0.03545 0.03542 3.02867 D60 0.83695 0.00064 0.00000 0.05146 0.05161 0.88855 D61 -1.31155 0.00095 0.00000 0.05950 0.05847 -1.25308 D62 2.40651 -0.00047 0.00000 -0.14379 -0.14413 2.26239 D63 -1.77488 -0.00038 0.00000 -0.14612 -0.14584 -1.92071 D64 0.30740 0.00029 0.00000 -0.13789 -0.13785 0.16955 D65 -2.15196 -0.00014 0.00000 0.10383 0.10404 -2.04792 D66 2.03346 -0.00015 0.00000 0.10105 0.10068 2.13415 D67 -0.07378 -0.00092 0.00000 0.09794 0.09767 0.02389 D68 0.28817 -0.00095 0.00000 -0.05024 -0.05046 0.23771 D69 2.44171 -0.00146 0.00000 -0.07605 -0.07637 2.36534 D70 -1.78825 -0.00086 0.00000 -0.05356 -0.05441 -1.84266 D71 -1.82467 -0.00090 0.00000 -0.06579 -0.06560 -1.89027 D72 0.32887 -0.00141 0.00000 -0.09160 -0.09151 0.23736 D73 2.38210 -0.00081 0.00000 -0.06911 -0.06955 2.31255 D74 2.41381 -0.00075 0.00000 -0.05276 -0.05243 2.36138 D75 -1.71584 -0.00126 0.00000 -0.07858 -0.07834 -1.79418 D76 0.33739 -0.00066 0.00000 -0.05609 -0.05638 0.28101 D77 1.93130 0.00082 0.00000 -0.03071 -0.03114 1.90017 D78 -0.16435 0.00100 0.00000 -0.02320 -0.02306 -0.18741 D79 -2.25571 0.00099 0.00000 -0.01462 -0.01447 -2.27017 D80 -2.40973 -0.00033 0.00000 0.09322 0.09409 -2.31564 D81 -0.39216 0.00034 0.00000 0.11707 0.11727 -0.27489 D82 1.69777 0.00055 0.00000 0.12256 0.12270 1.82047 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.370349 0.001800 NO RMS Displacement 0.068094 0.001200 NO Predicted change in Energy=-6.005843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764518 0.678088 1.508402 2 6 0 0.641427 -0.654632 1.500946 3 6 0 0.726429 -1.274536 0.121787 4 6 0 2.095150 -0.796347 -0.458032 5 6 0 1.972644 0.714312 -0.747308 6 6 0 0.830814 1.310031 0.138702 7 1 0 0.740254 1.285097 2.409025 8 1 0 0.539669 -1.262738 2.395700 9 1 0 0.643447 -2.364978 0.130385 10 1 0 2.844817 -0.962705 0.321396 11 1 0 2.925770 1.239473 -0.635355 12 1 0 0.893938 2.400281 0.189923 13 1 0 2.413056 -1.359646 -1.343468 14 1 0 1.658311 0.859206 -1.791270 15 6 0 -2.417518 -0.082830 0.195816 16 6 0 -0.397312 -0.682103 -0.769204 17 6 0 -0.456303 0.855882 -0.589919 18 1 0 -2.664665 -0.335695 1.234439 19 1 0 -0.224623 -0.967125 -1.814835 20 1 0 -0.555803 1.374140 -1.555663 21 1 0 -3.343673 0.086511 -0.376650 22 8 0 -1.614297 1.080648 0.202735 23 8 0 -1.695791 -1.140311 -0.405362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338413 0.000000 3 C 2.395180 1.514459 0.000000 4 C 2.794889 2.443561 1.561491 0.000000 5 C 2.559122 2.949711 2.502777 1.542978 0.000000 6 C 1.509909 2.398224 2.586729 2.528135 1.563224 7 H 1.086356 2.144043 3.432690 3.793173 3.436133 8 H 2.145847 1.086614 2.281599 3.283417 3.980030 9 H 3.342729 2.191740 1.093629 2.216817 3.466862 10 H 2.903245 2.518169 2.150500 1.094158 2.171451 11 H 3.095457 3.656451 3.424997 2.205886 1.093972 12 H 2.172806 3.333923 3.679263 3.475800 2.210090 13 H 3.873397 3.424385 2.235829 1.096525 2.202424 14 H 3.423376 3.763568 3.013477 2.170071 1.099844 15 C 3.525227 3.374532 3.363041 4.615279 4.560531 16 C 2.896110 2.496661 1.551656 2.514408 2.750845 17 C 2.434125 2.803281 2.538515 3.042560 2.438155 18 H 3.586378 3.332115 3.690384 5.072721 5.151162 19 H 3.837842 3.441236 2.179337 2.692848 2.965608 20 H 3.408259 3.859033 3.387246 3.597688 2.735298 21 H 4.558576 4.467179 4.320488 5.510614 5.366074 22 O 2.743278 3.128073 3.321511 4.209480 3.728663 23 O 3.608627 3.054912 2.482549 3.806878 4.124799 6 7 8 9 10 6 C 0.000000 7 H 2.272265 0.000000 8 H 3.434813 2.555753 0.000000 9 H 3.679791 4.304023 2.521380 0.000000 10 H 3.042189 3.720214 3.115520 2.617037 0.000000 11 H 2.234497 3.747906 4.598024 4.334445 2.402397 12 H 1.093277 2.488306 4.290532 4.772209 3.890102 13 H 3.439112 4.886116 4.183342 2.512857 1.765149 14 H 2.147740 4.320496 4.825424 3.888196 3.031586 15 C 3.534825 4.091582 3.869964 3.818637 5.336864 16 C 2.510216 3.907054 3.351371 2.173593 3.432134 17 C 1.547195 3.257244 3.793999 3.478825 3.877518 18 H 4.015897 3.949695 3.532094 4.034914 5.619713 19 H 3.180518 4.883081 4.289538 2.547827 3.739648 20 H 2.190363 4.172103 4.875085 4.273401 4.533035 21 H 4.380518 5.086753 4.958502 4.707867 6.315499 22 O 2.456682 3.233175 3.865245 4.120070 4.906431 23 O 3.561449 4.442712 3.585836 2.694229 4.601830 11 12 13 14 15 11 H 0.000000 12 H 2.481309 0.000000 13 H 2.742210 4.335442 0.000000 14 H 1.757041 2.623795 2.386099 0.000000 15 C 5.566871 4.139036 5.228202 4.631234 0.000000 16 C 3.840995 3.476829 2.947374 2.765111 2.317676 17 C 3.404060 2.194647 3.702651 2.432046 2.311909 18 H 6.101659 4.608713 5.785960 5.410252 1.097160 19 H 4.023086 4.075495 2.708064 2.623258 3.103785 20 H 3.603671 2.490338 4.041378 2.285381 2.942180 21 H 6.379824 4.861264 6.013821 5.255288 1.101888 22 O 4.619504 2.834226 4.956344 3.838627 1.413822 23 O 5.203373 4.426834 4.220282 4.143526 1.414415 16 17 18 19 20 16 C 0.000000 17 C 1.549523 0.000000 18 H 3.045566 3.102418 0.000000 19 H 1.097454 2.208495 3.956082 0.000000 20 H 2.207209 1.100524 3.893007 2.378733 0.000000 21 H 3.070164 2.995717 1.798588 3.592631 3.289420 22 O 2.352235 1.421186 2.042967 3.192985 2.073285 23 O 1.424213 2.356942 2.067625 2.044735 2.990858 21 22 23 21 H 0.000000 22 O 2.077195 0.000000 23 O 2.054612 2.304145 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 0.731889 0.927016 1.335230 2 6 0 0.584983 -0.382336 1.570529 3 6 0 0.678371 -1.246512 0.330342 4 6 0 2.063548 -0.903783 -0.303753 5 6 0 1.972325 0.529581 -0.867602 6 6 0 0.828942 1.295211 -0.125878 7 1 0 0.705775 1.689598 2.108507 8 1 0 0.459638 -0.813916 2.559851 9 1 0 0.575691 -2.315399 0.537616 10 1 0 2.798979 -0.935233 0.505774 11 1 0 2.933053 1.051957 -0.837584 12 1 0 0.910919 2.375209 -0.274668 13 1 0 2.383797 -1.625035 -1.065069 14 1 0 1.675478 0.484729 -1.925679 15 6 0 -2.444383 -0.014304 0.130055 16 6 0 -0.421797 -0.811187 -0.673529 17 6 0 -0.455672 0.734248 -0.780782 18 1 0 -2.710732 -0.068093 1.193035 19 1 0 -0.239454 -1.286215 -1.645900 20 1 0 -0.532141 1.067498 -1.826846 21 1 0 -3.359137 0.060798 -0.479651 22 8 0 -1.620558 1.118370 -0.062966 23 8 0 -1.733329 -1.175057 -0.254165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0672258 1.1587931 1.0587899 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0166562030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.68D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008172 0.005266 0.000499 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578805009 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0092 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 0.002289631 -0.001475590 0.001560707 2 6 0.001724268 -0.000794907 0.000133368 3 6 0.000105551 0.000115688 0.000675504 4 6 -0.000201982 0.000309960 0.002550687 5 6 -0.001466013 0.000099228 -0.002039399 6 6 -0.000288857 0.002108966 0.000487659 7 1 0.000206982 -0.000065567 -0.000200453 8 1 -0.000220968 -0.000040232 -0.000035170 9 1 0.000520550 0.000037446 0.001087466 10 1 0.001954863 -0.001471694 -0.001983489 11 1 -0.000446421 -0.000071681 0.003339566 12 1 -0.000991270 0.000315518 -0.000925205 13 1 -0.002877636 0.000431359 -0.001282649 14 1 0.003873728 0.001364338 -0.000307619 15 6 0.000258123 0.001445934 0.000173946 16 6 -0.001711116 -0.001151563 -0.000759140 17 6 -0.000944104 -0.000587794 -0.001523932 18 1 -0.000713038 -0.000206849 0.000893520 19 1 -0.000372786 -0.000078788 0.000289986 20 1 0.000031624 -0.000044399 0.000135397 21 1 0.000422981 0.000118378 -0.000070597 22 8 -0.002210132 -0.000722076 -0.003127960 23 8 0.001056021 0.000364323 0.000927806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873728 RMS 0.001281123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003535723 RMS 0.000779800 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 --- -0.00123 0.00463 0.00607 0.01079 0.01359 Eigenvalues --- 0.01953 0.02199 0.02644 0.02768 0.03349 Eigenvalues --- 0.03923 0.04069 0.04111 0.04235 0.04374 Eigenvalues --- 0.04552 0.04943 0.05616 0.06016 0.06446 Eigenvalues --- 0.06823 0.06825 0.07803 0.08244 0.08554 Eigenvalues --- 0.08604 0.08755 0.09624 0.09812 0.10503 Eigenvalues --- 0.10693 0.11048 0.11171 0.11488 0.12367 Eigenvalues --- 0.17006 0.17272 0.19492 0.19994 0.21711 Eigenvalues --- 0.23014 0.23938 0.24235 0.24574 0.26177 Eigenvalues --- 0.27094 0.29750 0.30206 0.31136 0.32385 Eigenvalues --- 0.32907 0.32918 0.33278 0.33454 0.33936 Eigenvalues --- 0.34009 0.34071 0.34307 0.35019 0.35989 Eigenvalues --- 0.36083 0.39442 0.53126 Eigenvectors required to have negative eigenvalues: D64 D67 D62 D63 D65 1 0.36101 -0.35709 0.34473 0.34348 -0.33970 D66 D81 D82 D78 D80 1 -0.33606 -0.21986 -0.21957 0.21019 -0.20983 RFO step: Lambda0=6.073962837D-05 Lambda=-4.48536744D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05554468 RMS(Int)= 0.00243715 Iteration 2 RMS(Cart)= 0.00286808 RMS(Int)= 0.00046390 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00046389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52923 0.00032 0.00000 -0.00010 -0.00002 2.52921 R2 2.85331 0.00222 0.00000 0.00522 0.00501 2.85833 R3 2.05292 -0.00021 0.00000 -0.00032 -0.00032 2.05259 R4 2.86191 -0.00051 0.00000 -0.00629 -0.00602 2.85589 R5 2.05340 0.00001 0.00000 0.00006 0.00006 2.05346 R6 2.95079 -0.00015 0.00000 -0.01141 -0.01129 2.93950 R7 2.06666 -0.00007 0.00000 0.00028 0.00028 2.06694 R8 2.93220 0.00175 0.00000 -0.00328 -0.00342 2.92878 R9 2.91581 0.00071 0.00000 0.01412 0.01448 2.93029 R10 2.06766 0.00015 0.00000 0.00100 0.00100 2.06866 R11 2.07213 -0.00002 0.00000 0.00082 0.00082 2.07295 R12 2.95406 0.00022 0.00000 -0.00780 -0.00776 2.94631 R13 2.06731 -0.00008 0.00000 0.00009 0.00009 2.06740 R14 2.07840 -0.00064 0.00000 -0.00138 -0.00138 2.07702 R15 2.06599 0.00021 0.00000 0.00073 0.00073 2.06672 R16 2.92378 0.00354 0.00000 0.00895 0.00883 2.93260 R17 2.07333 0.00105 0.00000 0.00565 0.00565 2.07899 R18 2.08227 -0.00030 0.00000 -0.00220 -0.00220 2.08006 R19 2.67174 -0.00148 0.00000 -0.00560 -0.00547 2.66627 R20 2.67286 0.00049 0.00000 0.00079 0.00123 2.67408 R21 2.92817 0.00082 0.00000 -0.00096 -0.00172 2.92646 R22 2.07389 -0.00031 0.00000 0.00021 0.00021 2.07410 R23 2.69137 -0.00013 0.00000 -0.00334 -0.00316 2.68821 R24 2.07969 -0.00014 0.00000 -0.00188 -0.00188 2.07781 R25 2.68565 0.00010 0.00000 -0.00036 -0.00069 2.68496 A1 1.99955 0.00036 0.00000 0.00158 0.00084 2.00039 A2 2.16391 -0.00014 0.00000 0.00036 0.00065 2.16456 A3 2.11668 -0.00023 0.00000 -0.00047 -0.00019 2.11648 A4 1.99050 -0.00007 0.00000 0.00239 0.00210 1.99261 A5 2.16673 0.00012 0.00000 -0.00033 -0.00023 2.16650 A6 2.12475 -0.00002 0.00000 -0.00146 -0.00136 2.12339 A7 1.83589 -0.00080 0.00000 0.00630 0.00589 1.84178 A8 1.97873 -0.00041 0.00000 -0.00874 -0.00886 1.96987 A9 1.90285 0.00139 0.00000 0.01500 0.01541 1.91826 A10 1.95495 0.00031 0.00000 -0.00576 -0.00515 1.94980 A11 1.88039 -0.00031 0.00000 -0.00998 -0.01057 1.86981 A12 1.90737 -0.00015 0.00000 0.00349 0.00349 1.91087 A13 1.87533 0.00070 0.00000 0.01511 0.01312 1.88845 A14 1.86450 -0.00023 0.00000 0.01375 0.01375 1.87825 A15 1.97866 -0.00028 0.00000 -0.02443 -0.02359 1.95507 A16 1.91432 0.00022 0.00000 0.01159 0.01175 1.92607 A17 1.95474 -0.00046 0.00000 -0.01495 -0.01437 1.94038 A18 1.87389 0.00007 0.00000 0.00112 0.00100 1.87489 A19 1.90163 -0.00010 0.00000 0.00922 0.00688 1.90851 A20 1.96236 0.00031 0.00000 -0.01319 -0.01291 1.94945 A21 1.90670 0.00003 0.00000 0.01105 0.01137 1.91807 A22 1.97735 -0.00049 0.00000 -0.02981 -0.02894 1.94841 A23 1.85358 0.00059 0.00000 0.02515 0.02528 1.87886 A24 1.85761 -0.00030 0.00000 0.00103 0.00101 1.85862 A25 1.96788 -0.00159 0.00000 -0.03129 -0.03192 1.93596 A26 1.95779 0.00060 0.00000 0.00649 0.00639 1.96418 A27 1.84193 0.00108 0.00000 0.02446 0.02479 1.86672 A28 1.94379 0.00007 0.00000 -0.00088 -0.00034 1.94346 A29 1.80172 0.00012 0.00000 0.01478 0.01451 1.81623 A30 1.94208 -0.00028 0.00000 -0.01195 -0.01194 1.93014 A31 1.91548 -0.00010 0.00000 -0.00201 -0.00202 1.91346 A32 1.88915 0.00037 0.00000 0.00942 0.00949 1.89864 A33 1.92303 0.00047 0.00000 0.00300 0.00321 1.92623 A34 1.93220 -0.00011 0.00000 -0.00511 -0.00474 1.92746 A35 1.89966 -0.00003 0.00000 -0.00263 -0.00240 1.89726 A36 1.90440 -0.00061 0.00000 -0.00261 -0.00355 1.90085 A37 1.91782 0.00060 0.00000 0.00313 0.00246 1.92028 A38 1.91133 -0.00076 0.00000 -0.00985 -0.00980 1.90153 A39 1.97224 0.00056 0.00000 0.00454 0.00540 1.97764 A40 1.95412 0.00008 0.00000 -0.00293 -0.00282 1.95130 A41 1.82871 -0.00060 0.00000 0.00209 0.00177 1.83048 A42 1.87896 0.00014 0.00000 0.00360 0.00354 1.88250 A43 1.89037 -0.00083 0.00000 0.00580 0.00524 1.89561 A44 1.92862 0.00031 0.00000 -0.00407 -0.00398 1.92465 A45 1.94847 0.00108 0.00000 0.00090 0.00153 1.95001 A46 1.94908 0.00064 0.00000 0.00588 0.00595 1.95503 A47 1.82609 -0.00028 0.00000 0.00362 0.00315 1.82924 A48 1.91909 -0.00092 0.00000 -0.01133 -0.01121 1.90788 A49 1.90713 0.00096 0.00000 0.01429 0.01203 1.91917 A50 1.91056 0.00072 0.00000 0.00458 0.00342 1.91398 D1 0.09685 -0.00024 0.00000 -0.02314 -0.02310 0.07375 D2 -3.09684 0.00030 0.00000 -0.01042 -0.01048 -3.10732 D3 -3.12790 -0.00047 0.00000 -0.00315 -0.00307 -3.13097 D4 -0.03841 0.00007 0.00000 0.00957 0.00955 -0.02885 D5 -0.96697 -0.00072 0.00000 -0.02415 -0.02354 -0.99051 D6 3.10489 -0.00001 0.00000 -0.00264 -0.00259 3.10230 D7 0.98732 -0.00071 0.00000 -0.00756 -0.00803 0.97929 D8 2.25530 -0.00050 0.00000 -0.04358 -0.04301 2.21229 D9 0.04397 0.00021 0.00000 -0.02208 -0.02206 0.02191 D10 -2.07359 -0.00049 0.00000 -0.02699 -0.02750 -2.10109 D11 0.98091 0.00063 0.00000 0.01773 0.01727 0.99817 D12 3.12260 0.00023 0.00000 0.00966 0.00960 3.13220 D13 -1.03167 0.00075 0.00000 0.01909 0.01922 -1.01245 D14 -2.10999 0.00010 0.00000 0.00532 0.00496 -2.10503 D15 0.03170 -0.00031 0.00000 -0.00276 -0.00271 0.02899 D16 2.16062 0.00022 0.00000 0.00668 0.00691 2.16753 D17 -1.22387 -0.00032 0.00000 0.06222 0.06229 -1.16158 D18 0.82933 0.00018 0.00000 0.09041 0.09034 0.91967 D19 2.88984 -0.00005 0.00000 0.08674 0.08682 2.97666 D20 2.90240 0.00053 0.00000 0.07222 0.07234 2.97474 D21 -1.32759 0.00103 0.00000 0.10041 0.10039 -1.22720 D22 0.73293 0.00080 0.00000 0.09673 0.09687 0.82980 D23 0.80419 0.00074 0.00000 0.07792 0.07792 0.88210 D24 2.85738 0.00123 0.00000 0.10611 0.10597 2.96335 D25 -1.36529 0.00101 0.00000 0.10244 0.10245 -1.26284 D26 0.79172 -0.00009 0.00000 0.02343 0.02342 0.81513 D27 2.94499 -0.00009 0.00000 0.01527 0.01502 2.96001 D28 -1.24381 -0.00008 0.00000 0.01596 0.01620 -1.22761 D29 -1.19198 0.00031 0.00000 0.01370 0.01436 -1.17762 D30 0.96129 0.00031 0.00000 0.00555 0.00597 0.96726 D31 3.05568 0.00032 0.00000 0.00624 0.00715 3.06282 D32 2.96323 0.00021 0.00000 0.02473 0.02496 2.98819 D33 -1.16669 0.00021 0.00000 0.01657 0.01657 -1.15012 D34 0.92770 0.00022 0.00000 0.01726 0.01775 0.94545 D35 0.39890 -0.00099 0.00000 -0.10547 -0.10592 0.29298 D36 2.60593 -0.00148 0.00000 -0.14700 -0.14742 2.45851 D37 -1.61906 -0.00165 0.00000 -0.14661 -0.14677 -1.76583 D38 -1.62162 -0.00122 0.00000 -0.13608 -0.13618 -1.75781 D39 0.58541 -0.00171 0.00000 -0.17761 -0.17769 0.40772 D40 2.64361 -0.00188 0.00000 -0.17722 -0.17704 2.46657 D41 2.58280 -0.00115 0.00000 -0.13566 -0.13598 2.44682 D42 -1.49335 -0.00165 0.00000 -0.17719 -0.17748 -1.67083 D43 0.56485 -0.00182 0.00000 -0.17680 -0.17683 0.38801 D44 0.63538 0.00111 0.00000 0.09470 0.09417 0.72955 D45 2.85415 0.00069 0.00000 0.07748 0.07735 2.93150 D46 -1.34359 0.00046 0.00000 0.07154 0.07153 -1.27206 D47 -1.56301 0.00114 0.00000 0.12680 0.12643 -1.43658 D48 0.65576 0.00073 0.00000 0.10958 0.10960 0.76536 D49 2.74120 0.00050 0.00000 0.10364 0.10379 2.84499 D50 2.68726 0.00141 0.00000 0.12589 0.12549 2.81275 D51 -1.37716 0.00100 0.00000 0.10867 0.10866 -1.26849 D52 0.70829 0.00077 0.00000 0.10273 0.10285 0.81114 D53 -1.12678 0.00179 0.00000 0.04948 0.04946 -1.07732 D54 3.01629 0.00134 0.00000 0.04095 0.04115 3.05744 D55 0.87465 0.00155 0.00000 0.05775 0.05722 0.93187 D56 0.94205 0.00052 0.00000 0.03127 0.03081 0.97285 D57 -1.19807 0.00007 0.00000 0.02274 0.02250 -1.17558 D58 2.94347 0.00028 0.00000 0.03955 0.03857 2.98205 D59 3.02867 0.00054 0.00000 0.03295 0.03286 3.06154 D60 0.88855 0.00009 0.00000 0.02442 0.02455 0.91311 D61 -1.25308 0.00029 0.00000 0.04123 0.04063 -1.21245 D62 2.26239 0.00017 0.00000 -0.09023 -0.09041 2.17197 D63 -1.92071 0.00022 0.00000 -0.08984 -0.08978 -2.01049 D64 0.16955 -0.00027 0.00000 -0.09789 -0.09784 0.07171 D65 -2.04792 -0.00036 0.00000 0.05441 0.05439 -1.99353 D66 2.13415 -0.00051 0.00000 0.05669 0.05641 2.19056 D67 0.02389 0.00000 0.00000 0.06611 0.06574 0.08963 D68 0.23771 -0.00064 0.00000 -0.05025 -0.05032 0.18739 D69 2.36534 -0.00040 0.00000 -0.04768 -0.04792 2.31742 D70 -1.84266 -0.00133 0.00000 -0.05600 -0.05634 -1.89900 D71 -1.89027 -0.00015 0.00000 -0.03792 -0.03769 -1.92795 D72 0.23736 0.00009 0.00000 -0.03535 -0.03528 0.20208 D73 2.31255 -0.00085 0.00000 -0.04367 -0.04371 2.26884 D74 2.36138 0.00000 0.00000 -0.04196 -0.04151 2.31987 D75 -1.79418 0.00024 0.00000 -0.03939 -0.03911 -1.83329 D76 0.28101 -0.00070 0.00000 -0.04771 -0.04753 0.23348 D77 1.90017 0.00102 0.00000 -0.00323 -0.00354 1.89663 D78 -0.18741 0.00037 0.00000 -0.01084 -0.01065 -0.19806 D79 -2.27017 0.00051 0.00000 -0.01027 -0.01001 -2.28018 D80 -2.31564 0.00106 0.00000 0.07782 0.07866 -2.23698 D81 -0.27489 0.00044 0.00000 0.08722 0.08748 -0.18741 D82 1.82047 0.00057 0.00000 0.09043 0.09054 1.91101 Item Value Threshold Converged? Maximum Force 0.003536 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.332213 0.001800 NO RMS Displacement 0.055427 0.001200 NO Predicted change in Energy=-3.203484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754142 0.683509 1.504687 2 6 0 0.659060 -0.651510 1.503057 3 6 0 0.723160 -1.274698 0.127747 4 6 0 2.072124 -0.798149 -0.482855 5 6 0 1.989456 0.734542 -0.703110 6 6 0 0.805617 1.313097 0.130346 7 1 0 0.736277 1.292924 2.403626 8 1 0 0.580610 -1.258268 2.401103 9 1 0 0.652950 -2.365951 0.151927 10 1 0 2.863484 -1.037601 0.234607 11 1 0 2.934136 1.229659 -0.459555 12 1 0 0.843438 2.405358 0.170750 13 1 0 2.307590 -1.320745 -1.418146 14 1 0 1.788203 0.949977 -1.761945 15 6 0 -2.419956 -0.074427 0.205563 16 6 0 -0.408632 -0.703481 -0.763754 17 6 0 -0.459845 0.838704 -0.632440 18 1 0 -2.613892 -0.279410 1.268909 19 1 0 -0.238661 -1.018822 -1.801212 20 1 0 -0.522177 1.333926 -1.612153 21 1 0 -3.375110 0.046097 -0.328050 22 8 0 -1.646703 1.101291 0.103184 23 8 0 -1.705015 -1.145999 -0.380099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338402 0.000000 3 C 2.394054 1.511274 0.000000 4 C 2.807616 2.441741 1.555518 0.000000 5 C 2.530409 2.925452 2.516123 1.550641 0.000000 6 C 1.512562 2.401145 2.589109 2.537206 1.559118 7 H 1.086184 2.144250 3.431104 3.806421 3.396182 8 H 2.145733 1.086644 2.277880 3.279259 3.948706 9 H 3.337575 2.182865 1.093777 2.207942 3.482872 10 H 3.004104 2.572453 2.156065 1.094687 2.187174 11 H 2.984778 3.544942 3.391923 2.203545 1.094019 12 H 2.179937 3.339682 3.682272 3.492753 2.206493 13 H 3.869520 3.420374 2.214119 1.096960 2.199248 14 H 3.436738 3.807882 3.107158 2.184634 1.099112 15 C 3.512420 3.390702 3.365396 4.601791 4.574171 16 C 2.902001 2.506212 1.549844 2.498402 2.796858 17 C 2.462755 2.834261 2.538475 3.018697 2.452534 18 H 3.510905 3.302347 3.664528 5.029564 5.109576 19 H 3.848708 3.443692 2.170589 2.669549 3.040497 20 H 3.430266 3.878377 3.373875 3.542803 2.737503 21 H 4.562449 4.484879 4.329904 5.514443 5.421550 22 O 2.811194 3.216909 3.355917 4.216751 3.742495 23 O 3.598190 3.062621 2.484050 3.794514 4.158111 6 7 8 9 10 6 C 0.000000 7 H 2.274426 0.000000 8 H 3.437860 2.555938 0.000000 9 H 3.682278 4.297029 2.508184 0.000000 10 H 3.125935 3.828968 3.154982 2.580273 0.000000 11 H 2.210325 3.610040 4.462312 4.301876 2.372198 12 H 1.093662 2.496943 4.297174 4.775147 3.992321 13 H 3.404537 4.889399 4.192019 2.509068 1.766573 14 H 2.162891 4.310004 4.864729 3.993380 3.015446 15 C 3.512151 4.082026 3.901958 3.833629 5.370595 16 C 2.518016 3.915194 3.361950 2.174680 3.437310 17 C 1.551865 3.294650 3.831739 3.481862 3.913669 18 H 3.940234 3.870846 3.527728 4.034050 5.625502 19 H 3.203011 4.896461 4.288122 2.534656 3.710554 20 H 2.190838 4.208546 4.903247 4.264034 4.527401 21 H 4.392482 5.091182 4.979696 4.719494 6.356968 22 O 2.461599 3.317732 3.976038 4.160835 4.993387 23 O 3.551194 4.433664 3.601634 2.707644 4.610943 11 12 13 14 15 11 H 0.000000 12 H 2.480034 0.000000 13 H 2.795714 4.307223 0.000000 14 H 1.757157 2.597311 2.354599 0.000000 15 C 5.550615 4.098815 5.151644 4.757005 0.000000 16 C 3.873456 3.479347 2.861312 2.925131 2.319637 17 C 3.420795 2.190448 3.597118 2.518310 2.319072 18 H 6.003789 4.512988 5.703125 5.484151 1.100152 19 H 4.113678 4.096899 2.592546 2.825932 3.110800 20 H 3.644921 2.488295 3.884906 2.346851 2.981462 21 H 6.420646 4.859121 5.945557 5.434414 1.100722 22 O 4.617059 2.811753 4.880280 3.911544 1.410927 23 O 5.212656 4.405698 4.148383 4.301765 1.415065 16 17 18 19 20 16 C 0.000000 17 C 1.548613 0.000000 18 H 3.028982 3.083054 0.000000 19 H 1.097565 2.205755 3.951468 0.000000 20 H 2.209910 1.099530 3.908790 2.377298 0.000000 21 H 3.090583 3.036387 1.798802 3.625131 3.383290 22 O 2.354062 1.420818 2.049562 3.178708 2.064233 23 O 1.422541 2.356516 2.072743 2.045954 3.011160 21 22 23 21 H 0.000000 22 O 2.070456 0.000000 23 O 2.052564 2.299407 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 0.741242 0.870657 1.371090 2 6 0 0.622812 -0.449682 1.555475 3 6 0 0.682751 -1.260190 0.281335 4 6 0 2.042835 -0.896307 -0.380025 5 6 0 1.988095 0.591638 -0.813052 6 6 0 0.810484 1.300766 -0.077377 7 1 0 0.729630 1.600093 2.175816 8 1 0 0.529340 -0.923397 2.528950 9 1 0 0.593330 -2.335999 0.457369 10 1 0 2.826346 -1.046134 0.369643 11 1 0 2.940089 1.100172 -0.634227 12 1 0 0.867222 2.387149 -0.189841 13 1 0 2.273710 -1.548500 -1.231295 14 1 0 1.795851 0.660089 -1.893054 15 6 0 -2.439216 -0.008687 0.167540 16 6 0 -0.434473 -0.800600 -0.689543 17 6 0 -0.459325 0.745422 -0.775563 18 1 0 -2.641934 -0.059581 1.247656 19 1 0 -0.264952 -1.260814 -1.671436 20 1 0 -0.508162 1.099628 -1.815332 21 1 0 -3.389480 0.051855 -0.384657 22 8 0 -1.645005 1.128096 -0.092592 23 8 0 -1.740274 -1.163428 -0.257268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0593011 1.1544686 1.0530498 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9734615670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.68D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.018122 -0.003007 -0.000203 Ang= -2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.582153139 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0092 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 -0.000461450 0.000537046 -0.000151150 2 6 -0.000769708 0.000582915 0.000268940 3 6 0.000477575 -0.000756590 0.001028867 4 6 0.000807685 0.000702281 -0.000625936 5 6 0.000936551 0.000241572 -0.000665677 6 6 -0.001090816 -0.000452913 -0.000327218 7 1 0.000235719 0.000025472 0.000030743 8 1 -0.000032724 0.000027273 0.000012011 9 1 0.000277251 -0.000048180 0.000240398 10 1 0.000880869 -0.000604782 -0.001830836 11 1 -0.000263021 -0.000213873 0.001701338 12 1 -0.000367988 -0.000026742 -0.000240535 13 1 -0.001355793 0.000107722 -0.000426052 14 1 0.001802588 0.000754086 0.000262350 15 6 0.000747049 -0.000651927 0.000425567 16 6 -0.001028658 -0.000526462 -0.000357069 17 6 0.000991041 -0.000462051 0.001534183 18 1 0.000104229 -0.000036763 -0.000389503 19 1 -0.000883847 -0.000227173 0.000089747 20 1 0.000616332 -0.000255034 -0.000189155 21 1 0.000039991 0.000052813 -0.000122532 22 8 -0.001432099 0.001438659 -0.000945917 23 8 -0.000230775 -0.000207349 0.000677440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830836 RMS 0.000710878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001797704 RMS 0.000402076 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 --- -0.00142 0.00379 0.00591 0.01079 0.01359 Eigenvalues --- 0.01954 0.02201 0.02644 0.02769 0.03356 Eigenvalues --- 0.03924 0.04074 0.04114 0.04238 0.04376 Eigenvalues --- 0.04575 0.04957 0.05621 0.06019 0.06455 Eigenvalues --- 0.06826 0.06827 0.07812 0.08263 0.08557 Eigenvalues --- 0.08621 0.08767 0.09636 0.09830 0.10513 Eigenvalues --- 0.10727 0.11073 0.11183 0.11502 0.12384 Eigenvalues --- 0.17069 0.17329 0.19573 0.20149 0.21901 Eigenvalues --- 0.23063 0.24054 0.24391 0.24658 0.26496 Eigenvalues --- 0.27215 0.29812 0.30217 0.31265 0.32389 Eigenvalues --- 0.32908 0.32935 0.33280 0.33503 0.33938 Eigenvalues --- 0.34010 0.34074 0.34309 0.35053 0.35990 Eigenvalues --- 0.36084 0.39615 0.53195 Eigenvectors required to have negative eigenvalues: D64 D62 D67 D63 D65 1 0.36481 0.34960 -0.34893 0.34663 -0.33255 D66 D81 D82 D80 D78 1 -0.32678 -0.23318 -0.23022 -0.22042 0.19602 RFO step: Lambda0=2.095740302D-04 Lambda=-2.30508501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06240624 RMS(Int)= 0.00295976 Iteration 2 RMS(Cart)= 0.00395187 RMS(Int)= 0.00071963 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00071960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52921 0.00003 0.00000 -0.00112 -0.00107 2.52814 R2 2.85833 -0.00027 0.00000 -0.00313 -0.00312 2.85521 R3 2.05259 0.00004 0.00000 0.00011 0.00011 2.05270 R4 2.85589 0.00051 0.00000 -0.00182 -0.00179 2.85411 R5 2.05346 0.00000 0.00000 -0.00018 -0.00018 2.05328 R6 2.93950 0.00180 0.00000 0.00189 0.00198 2.94148 R7 2.06694 0.00004 0.00000 0.00032 0.00032 2.06726 R8 2.92878 0.00045 0.00000 -0.00153 -0.00178 2.92700 R9 2.93029 0.00016 0.00000 0.00871 0.00918 2.93947 R10 2.06866 -0.00043 0.00000 -0.00091 -0.00091 2.06775 R11 2.07295 0.00002 0.00000 0.00033 0.00033 2.07328 R12 2.94631 0.00109 0.00000 -0.00359 -0.00337 2.94294 R13 2.06740 0.00006 0.00000 0.00007 0.00007 2.06747 R14 2.07702 -0.00044 0.00000 -0.00133 -0.00133 2.07569 R15 2.06672 -0.00005 0.00000 0.00041 0.00041 2.06713 R16 2.93260 -0.00004 0.00000 -0.00538 -0.00547 2.92713 R17 2.07899 -0.00039 0.00000 -0.00199 -0.00199 2.07699 R18 2.08006 0.00003 0.00000 0.00343 0.00343 2.08349 R19 2.66627 0.00037 0.00000 -0.00214 -0.00166 2.66461 R20 2.67408 -0.00034 0.00000 -0.00039 -0.00047 2.67362 R21 2.92646 0.00046 0.00000 -0.00172 -0.00250 2.92395 R22 2.07410 -0.00016 0.00000 0.00161 0.00161 2.07570 R23 2.68821 -0.00009 0.00000 -0.00249 -0.00302 2.68520 R24 2.07781 0.00002 0.00000 0.00097 0.00097 2.07878 R25 2.68496 0.00062 0.00000 0.00225 0.00264 2.68760 A1 2.00039 0.00015 0.00000 -0.00181 -0.00212 1.99827 A2 2.16456 -0.00006 0.00000 0.00086 0.00099 2.16555 A3 2.11648 -0.00008 0.00000 0.00153 0.00166 2.11814 A4 1.99261 0.00001 0.00000 0.00229 0.00195 1.99456 A5 2.16650 -0.00004 0.00000 -0.00098 -0.00090 2.16560 A6 2.12339 0.00003 0.00000 -0.00061 -0.00053 2.12286 A7 1.84178 0.00035 0.00000 0.02074 0.02049 1.86226 A8 1.96987 0.00015 0.00000 -0.00282 -0.00292 1.96695 A9 1.91826 -0.00050 0.00000 -0.00628 -0.00605 1.91222 A10 1.94980 -0.00004 0.00000 -0.00609 -0.00551 1.94429 A11 1.86981 0.00012 0.00000 -0.00592 -0.00659 1.86322 A12 1.91087 -0.00007 0.00000 0.00053 0.00065 1.91152 A13 1.88845 -0.00002 0.00000 0.00980 0.00803 1.89648 A14 1.87825 0.00017 0.00000 0.01047 0.01084 1.88909 A15 1.95507 -0.00003 0.00000 -0.01817 -0.01760 1.93747 A16 1.92607 -0.00023 0.00000 0.00603 0.00626 1.93232 A17 1.94038 0.00030 0.00000 -0.00310 -0.00247 1.93790 A18 1.87489 -0.00019 0.00000 -0.00450 -0.00472 1.87017 A19 1.90851 -0.00004 0.00000 0.00230 0.00058 1.90910 A20 1.94945 0.00012 0.00000 -0.00689 -0.00651 1.94295 A21 1.91807 0.00004 0.00000 0.01050 0.01089 1.92896 A22 1.94841 0.00001 0.00000 -0.01781 -0.01731 1.93110 A23 1.87886 -0.00005 0.00000 0.01000 0.01040 1.88926 A24 1.85862 -0.00009 0.00000 0.00299 0.00282 1.86144 A25 1.93596 0.00026 0.00000 -0.00998 -0.01047 1.92549 A26 1.96418 -0.00002 0.00000 0.00009 -0.00002 1.96416 A27 1.86672 -0.00042 0.00000 0.00770 0.00800 1.87472 A28 1.94346 -0.00034 0.00000 -0.00552 -0.00496 1.93849 A29 1.81623 0.00047 0.00000 0.01552 0.01500 1.83123 A30 1.93014 0.00009 0.00000 -0.00623 -0.00608 1.92406 A31 1.91346 0.00010 0.00000 -0.00217 -0.00222 1.91125 A32 1.89864 -0.00008 0.00000 -0.00143 -0.00079 1.89785 A33 1.92623 -0.00011 0.00000 -0.00464 -0.00387 1.92236 A34 1.92746 -0.00023 0.00000 0.00058 0.00144 1.92890 A35 1.89726 -0.00034 0.00000 0.00287 0.00361 1.90087 A36 1.90085 0.00066 0.00000 0.00481 0.00181 1.90266 A37 1.92028 -0.00030 0.00000 -0.00383 -0.00420 1.91608 A38 1.90153 0.00005 0.00000 0.00024 0.00013 1.90166 A39 1.97764 0.00015 0.00000 -0.00689 -0.00552 1.97212 A40 1.95130 0.00005 0.00000 -0.00394 -0.00366 1.94764 A41 1.83048 0.00028 0.00000 0.00806 0.00661 1.83709 A42 1.88250 -0.00022 0.00000 0.00653 0.00678 1.88928 A43 1.89561 0.00031 0.00000 0.00956 0.00894 1.90456 A44 1.92465 -0.00004 0.00000 -0.00094 -0.00086 1.92378 A45 1.95001 0.00010 0.00000 -0.00928 -0.00817 1.94183 A46 1.95503 -0.00024 0.00000 -0.00577 -0.00555 1.94947 A47 1.82924 -0.00004 0.00000 0.00252 0.00166 1.83089 A48 1.90788 -0.00009 0.00000 0.00382 0.00390 1.91178 A49 1.91917 -0.00052 0.00000 -0.00525 -0.00844 1.91072 A50 1.91398 -0.00024 0.00000 0.00620 0.00077 1.91475 D1 0.07375 -0.00022 0.00000 -0.02172 -0.02170 0.05205 D2 -3.10732 -0.00025 0.00000 -0.00151 -0.00151 -3.10883 D3 -3.13097 0.00006 0.00000 -0.01127 -0.01123 3.14099 D4 -0.02885 0.00002 0.00000 0.00894 0.00896 -0.01989 D5 -0.99051 -0.00008 0.00000 -0.01119 -0.01075 -1.00126 D6 3.10230 0.00018 0.00000 0.00387 0.00389 3.10619 D7 0.97929 0.00037 0.00000 0.00637 0.00606 0.98536 D8 2.21229 -0.00035 0.00000 -0.02130 -0.02088 2.19140 D9 0.02191 -0.00009 0.00000 -0.00624 -0.00625 0.01566 D10 -2.10109 0.00010 0.00000 -0.00374 -0.00408 -2.10517 D11 0.99817 -0.00020 0.00000 0.00264 0.00217 1.00034 D12 3.13220 0.00007 0.00000 0.00740 0.00749 3.13968 D13 -1.01245 -0.00028 0.00000 0.00153 0.00192 -1.01053 D14 -2.10503 -0.00016 0.00000 -0.01700 -0.01746 -2.12248 D15 0.02899 0.00011 0.00000 -0.01223 -0.01214 0.01685 D16 2.16753 -0.00024 0.00000 -0.01811 -0.01770 2.14983 D17 -1.16158 0.00093 0.00000 0.06959 0.06980 -1.09178 D18 0.91967 0.00074 0.00000 0.08793 0.08797 1.00764 D19 2.97666 0.00059 0.00000 0.07857 0.07884 3.05550 D20 2.97474 0.00055 0.00000 0.06306 0.06319 3.03792 D21 -1.22720 0.00036 0.00000 0.08139 0.08136 -1.14584 D22 0.82980 0.00021 0.00000 0.07204 0.07222 0.90202 D23 0.88210 0.00058 0.00000 0.06973 0.06972 0.95182 D24 2.96335 0.00039 0.00000 0.08807 0.08789 3.05124 D25 -1.26284 0.00024 0.00000 0.07872 0.07875 -1.18408 D26 0.81513 0.00046 0.00000 0.04050 0.04020 0.85533 D27 2.96001 0.00037 0.00000 0.03329 0.03305 2.99306 D28 -1.22761 0.00022 0.00000 0.03726 0.03815 -1.18946 D29 -1.17762 0.00024 0.00000 0.02244 0.02269 -1.15493 D30 0.96726 0.00015 0.00000 0.01523 0.01555 0.98280 D31 3.06282 0.00000 0.00000 0.01920 0.02064 3.08347 D32 2.98819 0.00026 0.00000 0.03305 0.03289 3.02108 D33 -1.15012 0.00017 0.00000 0.02584 0.02575 -1.12437 D34 0.94545 0.00002 0.00000 0.02981 0.03085 0.97629 D35 0.29298 -0.00095 0.00000 -0.09839 -0.09844 0.19454 D36 2.45851 -0.00088 0.00000 -0.12430 -0.12448 2.33403 D37 -1.76583 -0.00088 0.00000 -0.11812 -0.11805 -1.88388 D38 -1.75781 -0.00101 0.00000 -0.12020 -0.12007 -1.87787 D39 0.40772 -0.00094 0.00000 -0.14611 -0.14610 0.26162 D40 2.46657 -0.00094 0.00000 -0.13993 -0.13967 2.32690 D41 2.44682 -0.00081 0.00000 -0.11652 -0.11664 2.33018 D42 -1.67083 -0.00074 0.00000 -0.14243 -0.14268 -1.81351 D43 0.38801 -0.00074 0.00000 -0.13624 -0.13625 0.25176 D44 0.72955 0.00056 0.00000 0.07728 0.07715 0.80671 D45 2.93150 0.00047 0.00000 0.06559 0.06558 2.99707 D46 -1.27206 0.00068 0.00000 0.06453 0.06463 -1.20743 D47 -1.43658 0.00043 0.00000 0.09678 0.09674 -1.33984 D48 0.76536 0.00034 0.00000 0.08509 0.08517 0.85053 D49 2.84499 0.00055 0.00000 0.08403 0.08422 2.92921 D50 2.81275 0.00056 0.00000 0.09700 0.09678 2.90953 D51 -1.26849 0.00047 0.00000 0.08530 0.08520 -1.18329 D52 0.81114 0.00068 0.00000 0.08424 0.08426 0.89539 D53 -1.07732 -0.00008 0.00000 0.03572 0.03590 -1.04142 D54 3.05744 0.00005 0.00000 0.03719 0.03746 3.09490 D55 0.93187 0.00012 0.00000 0.03930 0.03864 0.97051 D56 0.97285 0.00026 0.00000 0.03514 0.03482 1.00767 D57 -1.17558 0.00038 0.00000 0.03661 0.03638 -1.13920 D58 2.98205 0.00045 0.00000 0.03872 0.03755 3.01960 D59 3.06154 0.00017 0.00000 0.03442 0.03448 3.09602 D60 0.91311 0.00029 0.00000 0.03589 0.03604 0.94915 D61 -1.21245 0.00037 0.00000 0.03800 0.03722 -1.17524 D62 2.17197 -0.00013 0.00000 0.12312 0.12261 2.29458 D63 -2.01049 -0.00020 0.00000 0.11990 0.12027 -1.89023 D64 0.07171 -0.00034 0.00000 0.12674 0.12670 0.19841 D65 -1.99353 -0.00025 0.00000 -0.16349 -0.16318 -2.15671 D66 2.19056 -0.00009 0.00000 -0.15980 -0.16036 2.03020 D67 0.08963 0.00000 0.00000 -0.16506 -0.16535 -0.07572 D68 0.18739 -0.00037 0.00000 -0.05465 -0.05463 0.13276 D69 2.31742 -0.00036 0.00000 -0.05301 -0.05321 2.26421 D70 -1.89900 -0.00062 0.00000 -0.04992 -0.05043 -1.94943 D71 -1.92795 -0.00026 0.00000 -0.04969 -0.04951 -1.97746 D72 0.20208 -0.00025 0.00000 -0.04804 -0.04808 0.15400 D73 2.26884 -0.00051 0.00000 -0.04495 -0.04531 2.22354 D74 2.31987 -0.00019 0.00000 -0.06015 -0.05957 2.26030 D75 -1.83329 -0.00018 0.00000 -0.05851 -0.05815 -1.89143 D76 0.23348 -0.00044 0.00000 -0.05542 -0.05537 0.17811 D77 1.89663 0.00018 0.00000 0.13019 0.12953 2.02617 D78 -0.19806 0.00029 0.00000 0.13345 0.13345 -0.06461 D79 -2.28018 0.00019 0.00000 0.13066 0.13089 -2.14929 D80 -2.23698 0.00014 0.00000 -0.04995 -0.04903 -2.28601 D81 -0.18741 0.00054 0.00000 -0.04179 -0.04158 -0.22899 D82 1.91101 0.00019 0.00000 -0.04522 -0.04519 1.86582 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.292454 0.001800 NO RMS Displacement 0.062259 0.001200 NO Predicted change in Energy=-1.460811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768576 0.684162 1.512851 2 6 0 0.707080 -0.652255 1.516677 3 6 0 0.749130 -1.279814 0.143545 4 6 0 2.064156 -0.791696 -0.531249 5 6 0 2.001787 0.755241 -0.681848 6 6 0 0.796417 1.305989 0.136113 7 1 0 0.749877 1.296864 2.409606 8 1 0 0.650270 -1.256553 2.417893 9 1 0 0.699239 -2.372112 0.176924 10 1 0 2.904767 -1.085044 0.104834 11 1 0 2.935111 1.224533 -0.356837 12 1 0 0.810941 2.399246 0.170051 13 1 0 2.210265 -1.276518 -1.504543 14 1 0 1.859164 1.034182 -1.734633 15 6 0 -2.450344 -0.052951 0.179193 16 6 0 -0.421004 -0.734143 -0.712103 17 6 0 -0.459988 0.810030 -0.622030 18 1 0 -2.768652 -0.192637 1.221873 19 1 0 -0.294716 -1.075526 -1.748454 20 1 0 -0.511131 1.274330 -1.617976 21 1 0 -3.338344 0.048137 -0.466421 22 8 0 -1.648508 1.104315 0.101514 23 8 0 -1.693834 -1.167757 -0.252793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337836 0.000000 3 C 2.394281 1.510328 0.000000 4 C 2.834613 2.460712 1.556566 0.000000 5 C 2.518445 2.913902 2.528215 1.555501 0.000000 6 C 1.510911 2.397636 2.586246 2.540239 1.557338 7 H 1.086242 2.144345 3.431370 3.839015 3.379012 8 H 2.144638 1.086551 2.276615 3.303423 3.934756 9 H 3.336214 2.180117 1.093947 2.205045 3.494919 10 H 3.110613 2.647723 2.164764 1.094204 2.195652 11 H 2.912320 3.463598 3.361643 2.203216 1.094057 12 H 2.178627 3.337041 3.679674 3.499210 2.201499 13 H 3.876519 3.431769 2.202525 1.097133 2.201893 14 H 3.443552 3.839581 3.180299 2.196357 1.098410 15 C 3.561380 3.480999 3.426820 4.629382 4.606086 16 C 2.894324 2.499348 1.548903 2.492396 2.844133 17 C 2.466360 2.841547 2.532888 2.990831 2.463111 18 H 3.655876 3.518361 3.836605 5.175745 5.222998 19 H 3.855282 3.441487 2.170485 2.669536 3.124624 20 H 3.433370 3.875798 3.348860 3.475850 2.731400 21 H 4.603134 4.559461 4.340847 5.467771 5.391048 22 O 2.830318 3.261444 3.381495 4.216529 3.749688 23 O 3.551136 3.026740 2.477441 3.787010 4.188033 6 7 8 9 10 6 C 0.000000 7 H 2.273988 0.000000 8 H 3.434312 2.555372 0.000000 9 H 3.679611 4.295209 2.503760 0.000000 10 H 3.187971 3.953354 3.234566 2.554621 0.000000 11 H 2.196280 3.526143 4.367541 4.268475 2.355463 12 H 1.093879 2.496914 4.294586 4.772670 4.065542 13 H 3.370469 4.906688 4.221314 2.512141 1.763260 14 H 2.168640 4.298166 4.894115 4.074594 2.994669 15 C 3.519947 4.127730 4.009269 3.911315 5.454168 16 C 2.522642 3.903975 3.349241 2.174455 3.442566 17 C 1.548970 3.300242 3.839866 3.479679 3.929531 18 H 4.016774 4.001171 3.775103 4.227092 5.850799 19 H 3.227038 4.899884 4.276005 2.525106 3.697493 20 H 2.188038 4.220434 4.903311 4.240660 4.494783 21 H 4.363655 5.152126 5.092202 4.751166 6.370782 22 O 2.453473 3.334159 4.027864 4.195611 5.052288 23 O 3.531574 4.374294 3.554612 2.713287 4.613227 11 12 13 14 15 11 H 0.000000 12 H 2.483880 0.000000 13 H 2.845678 4.274764 0.000000 14 H 1.758470 2.567098 2.348520 0.000000 15 C 5.560792 4.080359 5.104248 4.839054 0.000000 16 C 3.902067 3.480519 2.801019 3.061324 2.318761 17 C 3.430574 2.183634 3.501823 2.581975 2.312619 18 H 6.085524 4.542870 5.779079 5.626961 1.099097 19 H 4.202219 4.120337 2.524840 3.015005 3.067281 20 H 3.670086 2.492058 3.731714 2.385284 2.958384 21 H 6.383741 4.811380 5.798230 5.440104 1.102534 22 O 4.608048 2.780366 4.810189 3.959813 1.410049 23 O 5.211622 4.379064 4.101304 4.434882 1.414818 16 17 18 19 20 16 C 0.000000 17 C 1.547290 0.000000 18 H 3.089489 3.120136 0.000000 19 H 1.098414 2.202605 3.965185 0.000000 20 H 2.205151 1.100045 3.913200 2.363404 0.000000 21 H 3.030379 2.981548 1.798015 3.488538 3.289796 22 O 2.355561 1.422216 2.047440 3.163359 2.068617 23 O 1.420944 2.360159 2.068993 2.050131 3.037482 21 22 23 21 H 0.000000 22 O 2.072102 0.000000 23 O 2.056319 2.299978 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 0.744682 0.828427 1.396863 2 6 0 0.661168 -0.498834 1.542500 3 6 0 0.706234 -1.270056 0.244703 4 6 0 2.035613 -0.877023 -0.463235 5 6 0 2.000176 0.645747 -0.778667 6 6 0 0.796136 1.299127 -0.037935 7 1 0 0.727350 1.533632 2.222882 8 1 0 0.585661 -1.002461 2.502319 9 1 0 0.638054 -2.351645 0.393819 10 1 0 2.865058 -1.113591 0.210068 11 1 0 2.937892 1.132715 -0.494921 12 1 0 0.828318 2.389402 -0.120628 13 1 0 2.183180 -1.465224 -1.377536 14 1 0 1.872405 0.812782 -1.856757 15 6 0 -2.472813 0.002478 0.112743 16 6 0 -0.446387 -0.801045 -0.677574 17 6 0 -0.460830 0.744330 -0.753160 18 1 0 -2.803499 -0.020131 1.160670 19 1 0 -0.315663 -1.253075 -1.670093 20 1 0 -0.494639 1.100311 -1.793464 21 1 0 -3.352710 0.047617 -0.550072 22 8 0 -1.651325 1.132401 -0.078756 23 8 0 -1.730586 -1.163556 -0.189208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0633639 1.1478731 1.0435594 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1372413629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.72D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012780 -0.001569 -0.001507 Ang= -1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583978574 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0092 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 -0.000332003 0.000288983 0.000003284 2 6 -0.000346887 0.000186334 0.000343690 3 6 0.000413930 -0.001187550 0.000522995 4 6 -0.000460472 0.001000205 -0.000842396 5 6 0.000892857 -0.000682121 0.000524607 6 6 -0.000407711 0.000613221 -0.000642918 7 1 0.000216956 0.000015876 -0.000029029 8 1 0.000066734 -0.000041168 -0.000034709 9 1 0.000332652 -0.000064479 0.000084966 10 1 0.000362379 -0.000118451 -0.000839409 11 1 -0.000220688 -0.000138592 0.000868777 12 1 -0.000253566 0.000016116 -0.000120222 13 1 -0.000816320 0.000153052 -0.000209410 14 1 0.001100381 0.000064665 0.000152577 15 6 -0.001096902 0.000075219 -0.001304431 16 6 0.000445306 -0.000787179 -0.001781643 17 6 -0.000283394 0.000814609 0.000401250 18 1 0.000462950 -0.000300297 -0.000493679 19 1 -0.000287816 -0.000025891 -0.000093274 20 1 0.000418545 0.000095873 0.000073500 21 1 0.000042952 0.000385982 -0.000024737 22 8 -0.000310025 -0.000110603 0.000158981 23 8 0.000060140 -0.000253805 0.003281228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281228 RMS 0.000663717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978294 RMS 0.000296162 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00221 0.00285 0.00593 0.01079 0.01359 Eigenvalues --- 0.01954 0.02201 0.02645 0.02769 0.03359 Eigenvalues --- 0.03924 0.04077 0.04113 0.04239 0.04376 Eigenvalues --- 0.04583 0.04957 0.05624 0.06018 0.06456 Eigenvalues --- 0.06828 0.06828 0.07808 0.08261 0.08554 Eigenvalues --- 0.08627 0.08764 0.09635 0.09807 0.10508 Eigenvalues --- 0.10684 0.11086 0.11167 0.11506 0.12388 Eigenvalues --- 0.17096 0.17353 0.19514 0.20204 0.22025 Eigenvalues --- 0.23046 0.24114 0.24383 0.24655 0.26251 Eigenvalues --- 0.26885 0.29860 0.30203 0.31014 0.32391 Eigenvalues --- 0.32907 0.32914 0.33278 0.33419 0.33938 Eigenvalues --- 0.34010 0.34075 0.34309 0.35080 0.35990 Eigenvalues --- 0.36084 0.39462 0.53234 Eigenvectors required to have negative eigenvalues: D67 D64 D66 D65 D63 1 -0.36366 0.35871 -0.34098 -0.34083 0.33563 D62 D78 D77 D79 D81 1 0.33347 0.22199 0.21564 0.21438 -0.21073 RFO step: Lambda0=4.352503718D-04 Lambda=-1.26669609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06295057 RMS(Int)= 0.00336083 Iteration 2 RMS(Cart)= 0.00449773 RMS(Int)= 0.00085177 Iteration 3 RMS(Cart)= 0.00001327 RMS(Int)= 0.00085171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52814 0.00028 0.00000 0.00165 0.00159 2.52974 R2 2.85521 0.00011 0.00000 -0.00313 -0.00307 2.85214 R3 2.05270 -0.00002 0.00000 0.00036 0.00036 2.05306 R4 2.85411 0.00033 0.00000 0.00344 0.00334 2.85744 R5 2.05328 -0.00001 0.00000 0.00003 0.00003 2.05331 R6 2.94148 0.00043 0.00000 -0.00098 -0.00074 2.94074 R7 2.06726 0.00005 0.00000 0.00003 0.00003 2.06729 R8 2.92700 0.00016 0.00000 -0.00179 -0.00192 2.92508 R9 2.93947 -0.00050 0.00000 -0.00082 -0.00024 2.93923 R10 2.06775 -0.00018 0.00000 -0.00052 -0.00052 2.06723 R11 2.07328 0.00001 0.00000 -0.00017 -0.00017 2.07311 R12 2.94294 0.00067 0.00000 -0.00244 -0.00229 2.94065 R13 2.06747 0.00001 0.00000 -0.00033 -0.00033 2.06714 R14 2.07569 -0.00027 0.00000 -0.00129 -0.00129 2.07440 R15 2.06713 0.00001 0.00000 0.00016 0.00016 2.06730 R16 2.92713 0.00031 0.00000 -0.00191 -0.00214 2.92499 R17 2.07699 -0.00057 0.00000 -0.00109 -0.00109 2.07590 R18 2.08349 0.00002 0.00000 -0.00296 -0.00296 2.08053 R19 2.66461 0.00013 0.00000 0.00626 0.00613 2.67073 R20 2.67362 -0.00002 0.00000 -0.00405 -0.00334 2.67028 R21 2.92395 0.00098 0.00000 0.00640 0.00554 2.92949 R22 2.07570 0.00006 0.00000 -0.00028 -0.00028 2.07542 R23 2.68520 0.00093 0.00000 0.00448 0.00510 2.69029 R24 2.07878 -0.00005 0.00000 -0.00116 -0.00116 2.07762 R25 2.68760 0.00024 0.00000 -0.00007 -0.00087 2.68673 A1 1.99827 0.00020 0.00000 -0.00104 -0.00129 1.99698 A2 2.16555 -0.00006 0.00000 -0.00047 -0.00052 2.16503 A3 2.11814 -0.00013 0.00000 0.00279 0.00275 2.12089 A4 1.99456 -0.00004 0.00000 0.00208 0.00180 1.99636 A5 2.16560 0.00008 0.00000 -0.00010 0.00004 2.16564 A6 2.12286 -0.00003 0.00000 -0.00193 -0.00179 2.12108 A7 1.86226 0.00001 0.00000 0.01697 0.01663 1.87889 A8 1.96695 0.00007 0.00000 0.00181 0.00169 1.96864 A9 1.91222 -0.00012 0.00000 -0.01394 -0.01363 1.89859 A10 1.94429 0.00011 0.00000 -0.00509 -0.00454 1.93975 A11 1.86322 -0.00015 0.00000 -0.00222 -0.00276 1.86046 A12 1.91152 0.00006 0.00000 0.00220 0.00229 1.91381 A13 1.89648 0.00036 0.00000 0.00982 0.00837 1.90485 A14 1.88909 -0.00012 0.00000 0.00209 0.00246 1.89155 A15 1.93747 -0.00003 0.00000 -0.01026 -0.00978 1.92769 A16 1.93232 -0.00034 0.00000 -0.00105 -0.00076 1.93156 A17 1.93790 0.00005 0.00000 0.00216 0.00270 1.94061 A18 1.87017 0.00006 0.00000 -0.00306 -0.00330 1.86687 A19 1.90910 0.00008 0.00000 0.00205 0.00046 1.90956 A20 1.94295 0.00012 0.00000 0.00060 0.00100 1.94394 A21 1.92896 -0.00027 0.00000 -0.00022 0.00029 1.92925 A22 1.93110 0.00000 0.00000 -0.00826 -0.00771 1.92339 A23 1.88926 0.00009 0.00000 0.00405 0.00448 1.89374 A24 1.86144 -0.00002 0.00000 0.00181 0.00156 1.86300 A25 1.92549 -0.00028 0.00000 -0.01136 -0.01162 1.91387 A26 1.96416 0.00002 0.00000 -0.00199 -0.00222 1.96194 A27 1.87472 -0.00010 0.00000 0.00183 0.00217 1.87689 A28 1.93849 0.00011 0.00000 -0.00087 -0.00028 1.93821 A29 1.83123 0.00027 0.00000 0.01861 0.01785 1.84908 A30 1.92406 -0.00002 0.00000 -0.00478 -0.00459 1.91947 A31 1.91125 0.00021 0.00000 0.00322 0.00317 1.91442 A32 1.89785 -0.00016 0.00000 0.00498 0.00571 1.90357 A33 1.92236 -0.00067 0.00000 -0.00577 -0.00485 1.91751 A34 1.92890 -0.00007 0.00000 -0.01234 -0.01128 1.91762 A35 1.90087 0.00049 0.00000 0.00289 0.00377 1.90464 A36 1.90266 0.00019 0.00000 0.00692 0.00340 1.90606 A37 1.91608 0.00008 0.00000 -0.00090 -0.00144 1.91463 A38 1.90166 -0.00014 0.00000 0.00866 0.00850 1.91016 A39 1.97212 -0.00010 0.00000 -0.00571 -0.00429 1.96784 A40 1.94764 0.00007 0.00000 0.00191 0.00224 1.94988 A41 1.83709 -0.00017 0.00000 0.00110 -0.00013 1.83696 A42 1.88928 0.00026 0.00000 -0.00548 -0.00530 1.88398 A43 1.90456 -0.00017 0.00000 0.00404 0.00375 1.90830 A44 1.92378 -0.00007 0.00000 -0.00925 -0.00936 1.91443 A45 1.94183 0.00027 0.00000 0.00605 0.00748 1.94931 A46 1.94947 0.00014 0.00000 -0.00024 0.00012 1.94959 A47 1.83089 -0.00013 0.00000 0.00861 0.00666 1.83755 A48 1.91178 -0.00002 0.00000 -0.00818 -0.00776 1.90402 A49 1.91072 0.00016 0.00000 0.01595 0.00909 1.91982 A50 1.91475 -0.00006 0.00000 0.00684 0.00318 1.91793 D1 0.05205 -0.00012 0.00000 -0.02173 -0.02175 0.03029 D2 -3.10883 -0.00018 0.00000 -0.01863 -0.01860 -3.12743 D3 3.14099 0.00010 0.00000 0.00603 0.00591 -3.13628 D4 -0.01989 0.00004 0.00000 0.00913 0.00906 -0.01082 D5 -1.00126 0.00008 0.00000 -0.00435 -0.00396 -1.00522 D6 3.10619 0.00013 0.00000 0.00689 0.00672 3.11290 D7 0.98536 0.00020 0.00000 0.01286 0.01235 0.99771 D8 2.19140 -0.00014 0.00000 -0.03117 -0.03074 2.16066 D9 0.01566 -0.00009 0.00000 -0.01993 -0.02007 -0.00440 D10 -2.10517 -0.00001 0.00000 -0.01396 -0.01443 -2.11960 D11 1.00034 -0.00021 0.00000 -0.00121 -0.00163 0.99872 D12 3.13968 -0.00002 0.00000 0.00523 0.00534 -3.13816 D13 -1.01053 0.00002 0.00000 -0.00072 -0.00031 -1.01083 D14 -2.12248 -0.00015 0.00000 -0.00425 -0.00471 -2.12720 D15 0.01685 0.00004 0.00000 0.00219 0.00226 0.01911 D16 2.14983 0.00008 0.00000 -0.00376 -0.00339 2.14644 D17 -1.09178 0.00060 0.00000 0.06777 0.06795 -1.02383 D18 1.00764 0.00033 0.00000 0.07341 0.07337 1.08101 D19 3.05550 0.00031 0.00000 0.06511 0.06531 3.12082 D20 3.03792 0.00043 0.00000 0.05735 0.05750 3.09543 D21 -1.14584 0.00017 0.00000 0.06299 0.06293 -1.08291 D22 0.90202 0.00014 0.00000 0.05469 0.05487 0.95689 D23 0.95182 0.00039 0.00000 0.05894 0.05899 1.01081 D24 3.05124 0.00012 0.00000 0.06458 0.06442 3.11566 D25 -1.18408 0.00010 0.00000 0.05628 0.05636 -1.12772 D26 0.85533 0.00008 0.00000 0.04117 0.04095 0.89628 D27 2.99306 0.00013 0.00000 0.04856 0.04832 3.04138 D28 -1.18946 0.00030 0.00000 0.04394 0.04472 -1.14474 D29 -1.15493 0.00021 0.00000 0.02941 0.02974 -1.12519 D30 0.98280 0.00026 0.00000 0.03679 0.03711 1.01991 D31 3.08347 0.00043 0.00000 0.03218 0.03351 3.11698 D32 3.02108 0.00013 0.00000 0.03560 0.03553 3.05661 D33 -1.12437 0.00018 0.00000 0.04298 0.04290 -1.08147 D34 0.97629 0.00034 0.00000 0.03837 0.03930 1.01559 D35 0.19454 -0.00070 0.00000 -0.09098 -0.09109 0.10345 D36 2.33403 -0.00057 0.00000 -0.09961 -0.09985 2.23418 D37 -1.88388 -0.00069 0.00000 -0.09711 -0.09707 -1.98095 D38 -1.87787 -0.00057 0.00000 -0.09896 -0.09884 -1.97672 D39 0.26162 -0.00045 0.00000 -0.10759 -0.10760 0.15402 D40 2.32690 -0.00057 0.00000 -0.10509 -0.10483 2.22207 D41 2.33018 -0.00046 0.00000 -0.09585 -0.09596 2.23422 D42 -1.81351 -0.00033 0.00000 -0.10447 -0.10472 -1.91824 D43 0.25176 -0.00045 0.00000 -0.10197 -0.10195 0.14982 D44 0.80671 0.00042 0.00000 0.06954 0.06932 0.87603 D45 2.99707 0.00032 0.00000 0.05795 0.05781 3.05488 D46 -1.20743 0.00052 0.00000 0.06277 0.06281 -1.14462 D47 -1.33984 0.00022 0.00000 0.07287 0.07285 -1.26699 D48 0.85053 0.00013 0.00000 0.06129 0.06134 0.91187 D49 2.92921 0.00033 0.00000 0.06611 0.06634 2.99555 D50 2.90953 0.00019 0.00000 0.07292 0.07266 2.98219 D51 -1.18329 0.00010 0.00000 0.06133 0.06115 -1.12214 D52 0.89539 0.00030 0.00000 0.06616 0.06614 0.96154 D53 -1.04142 0.00007 0.00000 0.03002 0.03035 -1.01108 D54 3.09490 0.00006 0.00000 0.03367 0.03382 3.12871 D55 0.97051 -0.00004 0.00000 0.04631 0.04504 1.01555 D56 1.00767 -0.00016 0.00000 0.02699 0.02688 1.03454 D57 -1.13920 -0.00018 0.00000 0.03064 0.03034 -1.10885 D58 3.01960 -0.00027 0.00000 0.04328 0.04157 3.06117 D59 3.09602 0.00012 0.00000 0.03422 0.03449 3.13050 D60 0.94915 0.00011 0.00000 0.03787 0.03796 0.98710 D61 -1.17524 0.00001 0.00000 0.05050 0.04918 -1.12606 D62 2.29458 -0.00030 0.00000 -0.18222 -0.18284 2.11174 D63 -1.89023 -0.00019 0.00000 -0.18266 -0.18226 -2.07249 D64 0.19841 0.00050 0.00000 -0.18229 -0.18240 0.01601 D65 -2.15671 -0.00025 0.00000 0.12568 0.12601 -2.03069 D66 2.03020 -0.00040 0.00000 0.12345 0.12274 2.15294 D67 -0.07572 -0.00073 0.00000 0.13255 0.13216 0.05644 D68 0.13276 -0.00010 0.00000 -0.05261 -0.05276 0.08000 D69 2.26421 -0.00022 0.00000 -0.06166 -0.06191 2.20230 D70 -1.94943 -0.00026 0.00000 -0.06642 -0.06715 -2.01658 D71 -1.97746 -0.00003 0.00000 -0.06416 -0.06398 -2.04144 D72 0.15400 -0.00015 0.00000 -0.07322 -0.07313 0.08086 D73 2.22354 -0.00019 0.00000 -0.07797 -0.07837 2.14516 D74 2.26030 -0.00028 0.00000 -0.05926 -0.05873 2.20156 D75 -1.89143 -0.00039 0.00000 -0.06832 -0.06789 -1.95932 D76 0.17811 -0.00043 0.00000 -0.07307 -0.07313 0.10498 D77 2.02617 0.00063 0.00000 -0.03781 -0.03828 1.98788 D78 -0.06461 0.00070 0.00000 -0.03423 -0.03406 -0.09867 D79 -2.14929 0.00058 0.00000 -0.03431 -0.03396 -2.18325 D80 -2.28601 0.00012 0.00000 0.14147 0.14226 -2.14375 D81 -0.22899 -0.00003 0.00000 0.15433 0.15453 -0.07446 D82 1.86582 0.00005 0.00000 0.15471 0.15441 2.02024 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.316888 0.001800 NO RMS Displacement 0.062821 0.001200 NO Predicted change in Energy=-5.648262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710011 0.685565 1.495244 2 6 0 0.674956 -0.652646 1.500275 3 6 0 0.748883 -1.284197 0.128375 4 6 0 2.056506 -0.784425 -0.551350 5 6 0 2.026140 0.768367 -0.635599 6 6 0 0.774867 1.302852 0.119492 7 1 0 0.671703 1.298422 2.391503 8 1 0 0.614512 -1.256777 2.401385 9 1 0 0.714808 -2.377096 0.162505 10 1 0 2.907349 -1.122075 0.047598 11 1 0 2.936184 1.208288 -0.217426 12 1 0 0.773157 2.396319 0.152485 13 1 0 2.167104 -1.233413 -1.546178 14 1 0 1.968207 1.096230 -1.681616 15 6 0 -2.421909 -0.042356 0.221095 16 6 0 -0.425680 -0.753239 -0.728616 17 6 0 -0.451385 0.795923 -0.677463 18 1 0 -2.600962 -0.128619 1.301487 19 1 0 -0.324628 -1.124304 -1.757347 20 1 0 -0.446158 1.236123 -1.684906 21 1 0 -3.384170 0.007037 -0.311578 22 8 0 -1.672786 1.129330 -0.030619 23 8 0 -1.696448 -1.165286 -0.236559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338680 0.000000 3 C 2.397875 1.512095 0.000000 4 C 2.857003 2.476935 1.556173 0.000000 5 C 2.505902 2.899471 2.535362 1.555372 0.000000 6 C 1.509286 2.395938 2.587195 2.539558 1.556124 7 H 1.086435 2.144987 3.434768 3.862165 3.358393 8 H 2.145438 1.086566 2.277143 3.319805 3.913716 9 H 3.340076 2.182874 1.093962 2.201441 3.500071 10 H 3.192419 2.704481 2.166053 1.093929 2.194780 11 H 2.856977 3.395103 3.334118 2.203688 1.093882 12 H 2.175699 3.335022 3.680675 3.501357 2.200289 13 H 3.880186 3.441608 2.195007 1.097044 2.203667 14 H 3.441532 3.854283 3.229435 2.195943 1.097726 15 C 3.458648 3.405778 3.406565 4.604730 4.601775 16 C 2.881927 2.487864 1.547885 2.488703 2.887102 17 C 2.466105 2.847725 2.533164 2.966972 2.478032 18 H 3.415111 3.323516 3.732695 5.055204 5.095778 19 H 3.863348 3.440018 2.175762 2.690678 3.219726 20 H 3.428293 3.869073 3.326879 3.410410 2.726188 21 H 4.526293 4.493828 4.352353 5.503168 5.473214 22 O 2.864072 3.321290 3.422700 4.223889 3.765415 23 O 3.495116 2.983780 2.475270 3.785341 4.213776 6 7 8 9 10 6 C 0.000000 7 H 2.274357 0.000000 8 H 3.432848 2.555858 0.000000 9 H 3.680689 4.298805 2.505545 0.000000 10 H 3.230004 4.043614 3.288702 2.528936 0.000000 11 H 2.189463 3.455793 4.280756 4.234835 2.345562 12 H 1.093966 2.495771 4.292765 4.773782 4.116416 13 H 3.338476 4.914442 4.241973 2.517294 1.760818 14 H 2.170425 4.279265 4.903063 4.127443 2.965308 15 C 3.469766 4.009836 3.930436 3.910682 5.440302 16 C 2.527470 3.892133 3.336533 2.175252 3.442039 17 C 1.547839 3.306415 3.850846 3.483332 3.935166 18 H 3.852588 3.732950 3.580753 4.165004 5.735912 19 H 3.259218 4.906652 4.265511 2.517090 3.701825 20 H 2.179726 4.227364 4.902789 4.220915 4.450695 21 H 4.377504 5.042264 4.994683 4.765550 6.402119 22 O 2.458383 3.375188 4.103642 4.246519 5.104173 23 O 3.510822 4.310998 3.508227 2.727983 4.612761 11 12 13 14 15 11 H 0.000000 12 H 2.495384 0.000000 13 H 2.884262 4.243053 0.000000 14 H 1.758804 2.546037 2.342038 0.000000 15 C 5.519562 4.019986 5.059734 4.918313 0.000000 16 C 3.925688 3.483283 2.760707 3.171661 2.322119 17 C 3.443443 2.179354 3.424815 2.636841 2.322301 18 H 5.895286 4.368088 5.662527 5.592536 1.098520 19 H 4.294792 4.152996 2.503043 3.192742 3.079518 20 H 3.687073 2.491744 3.598193 2.418417 3.028356 21 H 6.434185 4.817405 5.820618 5.631278 1.100967 22 O 4.613429 2.760693 4.756493 3.997964 1.413292 23 O 5.205333 4.351475 4.080046 4.542283 1.413051 16 17 18 19 20 16 C 0.000000 17 C 1.550219 0.000000 18 H 3.040282 3.064588 0.000000 19 H 1.098266 2.206692 3.940754 0.000000 20 H 2.207367 1.099430 3.927371 2.364664 0.000000 21 H 3.082954 3.058994 1.798275 3.568050 3.468227 22 O 2.363586 1.421755 2.053887 3.142926 2.062204 23 O 1.423641 2.364512 2.063591 2.048503 3.070456 21 22 23 21 H 0.000000 22 O 2.065748 0.000000 23 O 2.056302 2.303960 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 0.684973 0.770189 1.429449 2 6 0 0.631968 -0.564413 1.519406 3 6 0 0.715667 -1.283369 0.191804 4 6 0 2.038770 -0.844510 -0.499915 5 6 0 2.030288 0.699961 -0.683545 6 6 0 0.776349 1.297278 0.018147 7 1 0 0.642956 1.439597 2.284124 8 1 0 0.551486 -1.108814 2.456304 9 1 0 0.666535 -2.371329 0.295152 10 1 0 2.876991 -1.153726 0.131316 11 1 0 2.940494 1.154348 -0.281507 12 1 0 0.788819 2.390550 -0.018762 13 1 0 2.156564 -1.357611 -1.462390 14 1 0 1.990646 0.960885 -1.749073 15 6 0 -2.439192 0.001371 0.160293 16 6 0 -0.440202 -0.793732 -0.713827 17 6 0 -0.445873 0.755727 -0.762047 18 1 0 -2.633721 -0.013306 1.241352 19 1 0 -0.330461 -1.231128 -1.715242 20 1 0 -0.421377 1.130429 -1.795363 21 1 0 -3.393545 0.028579 -0.387976 22 8 0 -1.671194 1.145090 -0.155112 23 8 0 -1.722791 -1.157527 -0.214454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580221 1.1536779 1.0465638 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2566357696 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.017407 0.005037 -0.002002 Ang= -2.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584660400 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0092 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 0.000578341 -0.001022977 0.000739762 2 6 0.000798878 -0.000148962 -0.000061759 3 6 -0.000256058 0.000270178 0.000264383 4 6 0.000441510 0.000341769 0.001080422 5 6 -0.000884461 -0.000442109 -0.000934181 6 6 -0.000105755 0.001016316 0.000647333 7 1 -0.000120307 -0.000030114 -0.000050767 8 1 -0.000154797 -0.000008707 -0.000015372 9 1 0.000073546 0.000036254 0.000293546 10 1 0.000540135 -0.000222410 -0.000506796 11 1 -0.000212779 -0.000185793 0.000691933 12 1 -0.000107109 0.000057819 -0.000282098 13 1 -0.000651295 0.000267414 -0.000251694 14 1 0.000898859 0.000184917 -0.000176026 15 6 0.000235808 0.000302622 0.000202771 16 6 -0.001133222 -0.000248252 -0.000593958 17 6 0.000676569 -0.000256402 -0.000769800 18 1 -0.000309387 -0.000053259 0.000552680 19 1 0.000113180 -0.000005537 0.000131517 20 1 -0.000357490 -0.000071867 0.000052730 21 1 0.000187747 0.000045042 -0.000024987 22 8 -0.000786595 -0.000540131 -0.001033742 23 8 0.000534681 0.000714188 0.000044102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133222 RMS 0.000493429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930808 RMS 0.000232068 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 --- -0.00239 0.00220 0.00594 0.01080 0.01359 Eigenvalues --- 0.01954 0.02201 0.02646 0.02770 0.03361 Eigenvalues --- 0.03924 0.04078 0.04114 0.04240 0.04376 Eigenvalues --- 0.04591 0.04965 0.05625 0.06020 0.06457 Eigenvalues --- 0.06828 0.06829 0.07814 0.08268 0.08558 Eigenvalues --- 0.08633 0.08777 0.09639 0.09833 0.10516 Eigenvalues --- 0.10738 0.11100 0.11185 0.11517 0.12400 Eigenvalues --- 0.17143 0.17389 0.19597 0.20285 0.22102 Eigenvalues --- 0.23091 0.24163 0.24538 0.24725 0.26706 Eigenvalues --- 0.27192 0.29903 0.30224 0.31285 0.32393 Eigenvalues --- 0.32909 0.32947 0.33281 0.33513 0.33939 Eigenvalues --- 0.34011 0.34077 0.34311 0.35111 0.35990 Eigenvalues --- 0.36084 0.39752 0.53263 Eigenvectors required to have negative eigenvalues: D64 D67 D65 D62 D63 1 0.36417 -0.36262 -0.33986 0.33984 0.33706 D66 D81 D78 D82 D77 1 -0.33600 -0.21965 0.21670 -0.21352 0.21102 RFO step: Lambda0=1.081264756D-05 Lambda=-5.54187281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03553978 RMS(Int)= 0.00089327 Iteration 2 RMS(Cart)= 0.00105148 RMS(Int)= 0.00017719 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00017719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52974 -0.00025 0.00000 -0.00068 -0.00069 2.52905 R2 2.85214 0.00093 0.00000 0.00289 0.00285 2.85498 R3 2.05306 -0.00005 0.00000 -0.00007 -0.00007 2.05300 R4 2.85744 -0.00026 0.00000 -0.00314 -0.00310 2.85434 R5 2.05331 0.00000 0.00000 -0.00009 -0.00009 2.05322 R6 2.94074 0.00011 0.00000 -0.00223 -0.00219 2.93855 R7 2.06729 -0.00003 0.00000 0.00016 0.00016 2.06745 R8 2.92508 0.00058 0.00000 0.00063 0.00058 2.92566 R9 2.93923 -0.00032 0.00000 0.00329 0.00342 2.94265 R10 2.06723 0.00021 0.00000 0.00043 0.00043 2.06765 R11 2.07311 0.00005 0.00000 0.00071 0.00071 2.07382 R12 2.94065 0.00009 0.00000 -0.00161 -0.00156 2.93909 R13 2.06714 0.00001 0.00000 0.00036 0.00036 2.06750 R14 2.07440 0.00017 0.00000 -0.00002 -0.00002 2.07439 R15 2.06730 0.00005 0.00000 0.00014 0.00014 2.06744 R16 2.92499 0.00090 0.00000 0.00112 0.00108 2.92607 R17 2.07590 0.00060 0.00000 0.00177 0.00177 2.07768 R18 2.08053 -0.00015 0.00000 0.00028 0.00028 2.08080 R19 2.67073 -0.00053 0.00000 -0.00276 -0.00247 2.66826 R20 2.67028 -0.00003 0.00000 0.00050 0.00070 2.67098 R21 2.92949 -0.00017 0.00000 -0.00097 -0.00140 2.92809 R22 2.07542 -0.00011 0.00000 0.00056 0.00056 2.07598 R23 2.69029 -0.00035 0.00000 -0.00297 -0.00312 2.68717 R24 2.07762 -0.00008 0.00000 -0.00084 -0.00084 2.07678 R25 2.68673 0.00018 0.00000 0.00183 0.00182 2.68855 A1 1.99698 0.00000 0.00000 -0.00052 -0.00074 1.99624 A2 2.16503 0.00000 0.00000 0.00088 0.00098 2.16601 A3 2.12089 0.00000 0.00000 -0.00020 -0.00010 2.12079 A4 1.99636 0.00003 0.00000 0.00021 0.00004 1.99639 A5 2.16564 0.00000 0.00000 0.00003 0.00004 2.16568 A6 2.12108 -0.00003 0.00000 0.00002 0.00003 2.12111 A7 1.87889 -0.00017 0.00000 0.00931 0.00923 1.88812 A8 1.96864 -0.00023 0.00000 -0.00407 -0.00412 1.96452 A9 1.89859 0.00047 0.00000 0.00030 0.00039 1.89898 A10 1.93975 0.00014 0.00000 -0.00144 -0.00122 1.93853 A11 1.86046 -0.00015 0.00000 -0.00464 -0.00492 1.85553 A12 1.91381 -0.00004 0.00000 0.00061 0.00069 1.91450 A13 1.90485 0.00005 0.00000 0.00229 0.00149 1.90634 A14 1.89155 0.00010 0.00000 0.01184 0.01202 1.90357 A15 1.92769 -0.00001 0.00000 -0.01251 -0.01229 1.91541 A16 1.93156 0.00006 0.00000 0.00574 0.00588 1.93744 A17 1.94061 -0.00021 0.00000 -0.00506 -0.00489 1.93572 A18 1.86687 0.00002 0.00000 -0.00200 -0.00205 1.86482 A19 1.90956 0.00008 0.00000 0.00006 -0.00076 1.90879 A20 1.94394 -0.00014 0.00000 -0.00602 -0.00589 1.93806 A21 1.92925 0.00000 0.00000 0.00615 0.00628 1.93552 A22 1.92339 -0.00013 0.00000 -0.01476 -0.01455 1.90883 A23 1.89374 0.00022 0.00000 0.01492 0.01511 1.90885 A24 1.86300 -0.00002 0.00000 0.00015 0.00012 1.86312 A25 1.91387 -0.00040 0.00000 -0.01437 -0.01452 1.89935 A26 1.96194 0.00022 0.00000 0.00300 0.00295 1.96489 A27 1.87689 0.00034 0.00000 0.01002 0.01011 1.88700 A28 1.93821 0.00008 0.00000 -0.00110 -0.00090 1.93731 A29 1.84908 -0.00019 0.00000 0.00664 0.00645 1.85552 A30 1.91947 -0.00007 0.00000 -0.00365 -0.00359 1.91588 A31 1.91442 -0.00005 0.00000 -0.00111 -0.00111 1.91331 A32 1.90357 0.00024 0.00000 0.00499 0.00498 1.90855 A33 1.91751 0.00029 0.00000 -0.00258 -0.00257 1.91494 A34 1.91762 -0.00005 0.00000 -0.00322 -0.00316 1.91446 A35 1.90464 -0.00003 0.00000 0.00251 0.00254 1.90718 A36 1.90606 -0.00039 0.00000 -0.00061 -0.00071 1.90535 A37 1.91463 0.00012 0.00000 -0.00156 -0.00186 1.91278 A38 1.91016 -0.00017 0.00000 -0.00232 -0.00228 1.90788 A39 1.96784 0.00006 0.00000 -0.00571 -0.00531 1.96253 A40 1.94988 0.00003 0.00000 -0.00063 -0.00055 1.94933 A41 1.83696 -0.00018 0.00000 0.00246 0.00217 1.83913 A42 1.88398 0.00015 0.00000 0.00800 0.00802 1.89200 A43 1.90830 -0.00019 0.00000 0.00276 0.00243 1.91073 A44 1.91443 0.00028 0.00000 0.00177 0.00180 1.91623 A45 1.94931 0.00023 0.00000 0.00030 0.00068 1.94999 A46 1.94959 0.00009 0.00000 0.00149 0.00159 1.95118 A47 1.83755 -0.00013 0.00000 0.00013 -0.00007 1.83748 A48 1.90402 -0.00028 0.00000 -0.00654 -0.00652 1.89750 A49 1.91982 0.00030 0.00000 0.00177 0.00133 1.92115 A50 1.91793 0.00043 0.00000 0.00282 0.00206 1.92000 D1 0.03029 -0.00006 0.00000 -0.01855 -0.01854 0.01175 D2 -3.12743 0.00015 0.00000 -0.00070 -0.00070 -3.12813 D3 -3.13628 -0.00018 0.00000 -0.01121 -0.01119 3.13571 D4 -0.01082 0.00004 0.00000 0.00664 0.00665 -0.00417 D5 -1.00522 -0.00002 0.00000 -0.00326 -0.00306 -1.00827 D6 3.11290 0.00001 0.00000 0.00666 0.00668 3.11958 D7 0.99771 -0.00026 0.00000 0.00260 0.00244 1.00015 D8 2.16066 0.00009 0.00000 -0.01041 -0.01021 2.15045 D9 -0.00440 0.00013 0.00000 -0.00049 -0.00048 -0.00489 D10 -2.11960 -0.00015 0.00000 -0.00455 -0.00472 -2.12432 D11 0.99872 0.00021 0.00000 0.00667 0.00650 1.00522 D12 -3.13816 0.00011 0.00000 0.00878 0.00879 -3.12937 D13 -1.01083 0.00024 0.00000 0.00707 0.00722 -1.00361 D14 -2.12720 0.00000 0.00000 -0.01068 -0.01084 -2.13803 D15 0.01911 -0.00010 0.00000 -0.00857 -0.00855 0.01056 D16 2.14644 0.00003 0.00000 -0.01028 -0.01012 2.13632 D17 -1.02383 -0.00030 0.00000 0.04360 0.04363 -0.98020 D18 1.08101 -0.00013 0.00000 0.05902 0.05904 1.14005 D19 3.12082 -0.00006 0.00000 0.05653 0.05661 -3.10576 D20 3.09543 0.00003 0.00000 0.04328 0.04328 3.13871 D21 -1.08291 0.00019 0.00000 0.05870 0.05868 -1.02422 D22 0.95689 0.00026 0.00000 0.05621 0.05626 1.01315 D23 1.01081 0.00009 0.00000 0.04620 0.04613 1.05693 D24 3.11566 0.00025 0.00000 0.06161 0.06153 -3.10600 D25 -1.12772 0.00032 0.00000 0.05913 0.05910 -1.06862 D26 0.89628 0.00002 0.00000 0.02862 0.02858 0.92486 D27 3.04138 0.00002 0.00000 0.02529 0.02521 3.06659 D28 -1.14474 0.00013 0.00000 0.03009 0.03032 -1.11442 D29 -1.12519 0.00006 0.00000 0.02002 0.02019 -1.10500 D30 1.01991 0.00006 0.00000 0.01670 0.01682 1.03673 D31 3.11698 0.00017 0.00000 0.02149 0.02193 3.13891 D32 3.05661 0.00001 0.00000 0.02415 0.02416 3.08077 D33 -1.08147 0.00001 0.00000 0.02082 0.02079 -1.06068 D34 1.01559 0.00012 0.00000 0.02562 0.02590 1.04149 D35 0.10345 -0.00003 0.00000 -0.06683 -0.06685 0.03660 D36 2.23418 -0.00024 0.00000 -0.08938 -0.08943 2.14475 D37 -1.98095 -0.00036 0.00000 -0.08905 -0.08900 -2.06995 D38 -1.97672 -0.00022 0.00000 -0.08632 -0.08628 -2.06300 D39 0.15402 -0.00043 0.00000 -0.10887 -0.10887 0.04514 D40 2.22207 -0.00055 0.00000 -0.10854 -0.10844 2.11363 D41 2.23422 -0.00015 0.00000 -0.08430 -0.08437 2.14985 D42 -1.91824 -0.00036 0.00000 -0.10685 -0.10696 -2.02519 D43 0.14982 -0.00048 0.00000 -0.10652 -0.10652 0.04330 D44 0.87603 -0.00004 0.00000 0.05141 0.05134 0.92737 D45 3.05488 0.00001 0.00000 0.04417 0.04419 3.09907 D46 -1.14462 -0.00014 0.00000 0.04318 0.04327 -1.10136 D47 -1.26699 0.00018 0.00000 0.06858 0.06852 -1.19847 D48 0.91187 0.00023 0.00000 0.06134 0.06136 0.97323 D49 2.99555 0.00008 0.00000 0.06036 0.06044 3.05599 D50 2.98219 0.00014 0.00000 0.06800 0.06791 3.05010 D51 -1.12214 0.00020 0.00000 0.06076 0.06075 -1.06139 D52 0.96154 0.00005 0.00000 0.05978 0.05983 1.02137 D53 -1.01108 0.00055 0.00000 0.03286 0.03291 -0.97817 D54 3.12871 0.00038 0.00000 0.02807 0.02817 -3.12631 D55 1.01555 0.00040 0.00000 0.03491 0.03472 1.05026 D56 1.03454 0.00016 0.00000 0.02445 0.02430 1.05884 D57 -1.10885 0.00000 0.00000 0.01965 0.01955 -1.08930 D58 3.06117 0.00001 0.00000 0.02649 0.02610 3.08727 D59 3.13050 0.00011 0.00000 0.02504 0.02504 -3.12764 D60 0.98710 -0.00005 0.00000 0.02025 0.02030 1.00740 D61 -1.12606 -0.00004 0.00000 0.02709 0.02685 -1.09921 D62 2.11174 0.00002 0.00000 0.00558 0.00557 2.11731 D63 -2.07249 0.00007 0.00000 0.00535 0.00536 -2.06713 D64 0.01601 -0.00025 0.00000 0.00609 0.00612 0.02214 D65 -2.03069 -0.00012 0.00000 -0.04518 -0.04520 -2.07589 D66 2.15294 -0.00021 0.00000 -0.04379 -0.04383 2.10911 D67 0.05644 0.00011 0.00000 -0.04102 -0.04109 0.01535 D68 0.08000 -0.00017 0.00000 -0.04268 -0.04265 0.03735 D69 2.20230 0.00011 0.00000 -0.03758 -0.03766 2.16464 D70 -2.01658 -0.00026 0.00000 -0.04455 -0.04467 -2.06126 D71 -2.04144 -0.00005 0.00000 -0.03824 -0.03814 -2.07958 D72 0.08086 0.00023 0.00000 -0.03315 -0.03315 0.04772 D73 2.14516 -0.00014 0.00000 -0.04011 -0.04016 2.10500 D74 2.20156 -0.00014 0.00000 -0.04888 -0.04869 2.15287 D75 -1.95932 0.00014 0.00000 -0.04379 -0.04370 -2.00302 D76 0.10498 -0.00024 0.00000 -0.05075 -0.05072 0.05426 D77 1.98788 0.00012 0.00000 0.05235 0.05212 2.04001 D78 -0.09867 0.00006 0.00000 0.05583 0.05592 -0.04275 D79 -2.18325 0.00004 0.00000 0.05131 0.05138 -2.13187 D80 -2.14375 0.00047 0.00000 0.02415 0.02443 -2.11932 D81 -0.07446 0.00028 0.00000 0.02771 0.02765 -0.04681 D82 2.02024 0.00016 0.00000 0.02616 0.02613 2.04637 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.162818 0.001800 NO RMS Displacement 0.035510 0.001200 NO Predicted change in Energy=-3.218683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708137 0.683532 1.497029 2 6 0 0.697940 -0.654728 1.503735 3 6 0 0.760422 -1.285709 0.132813 4 6 0 2.047757 -0.778272 -0.576656 5 6 0 2.033491 0.778422 -0.613010 6 6 0 0.763981 1.299774 0.118762 7 1 0 0.663533 1.297513 2.392184 8 1 0 0.647787 -1.258755 2.405490 9 1 0 0.738054 -2.378807 0.172477 10 1 0 2.923691 -1.149991 -0.036527 11 1 0 2.925042 1.190804 -0.131266 12 1 0 0.748821 2.393355 0.146632 13 1 0 2.100011 -1.193257 -1.591244 14 1 0 2.034206 1.145946 -1.647374 15 6 0 -2.429380 -0.028077 0.216488 16 6 0 -0.432155 -0.769697 -0.708847 17 6 0 -0.449130 0.779584 -0.690769 18 1 0 -2.631769 -0.067933 1.296423 19 1 0 -0.352236 -1.162926 -1.731503 20 1 0 -0.426778 1.199752 -1.706015 21 1 0 -3.380733 -0.007626 -0.337551 22 8 0 -1.682809 1.133886 -0.077061 23 8 0 -1.687625 -1.166769 -0.172021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338316 0.000000 3 C 2.396190 1.510453 0.000000 4 C 2.869081 2.483002 1.555015 0.000000 5 C 2.493558 2.884133 2.537241 1.557184 0.000000 6 C 1.510793 2.396371 2.585523 2.539678 1.555299 7 H 1.086399 2.145174 3.433246 3.878011 3.343266 8 H 2.145092 1.086519 2.275626 3.329261 3.896358 9 H 3.336653 2.178601 1.094046 2.199598 3.501891 10 H 3.259184 2.751665 2.174127 1.094154 2.200810 11 H 2.797023 3.322530 3.299763 2.201196 1.094074 12 H 2.179157 3.336934 3.679108 3.502799 2.198963 13 H 3.872607 3.440162 2.185274 1.097420 2.202018 14 H 3.443772 3.867496 3.271779 2.202099 1.097718 15 C 3.462684 3.439452 3.429792 4.608322 4.610393 16 C 2.877156 2.487137 1.548192 2.483448 2.912948 17 C 2.476884 2.861621 2.531154 2.945231 2.483839 18 H 3.429273 3.387369 3.787338 5.090283 5.111448 19 H 3.867456 3.439171 2.174570 2.691022 3.272851 20 H 3.437151 3.873833 3.311834 3.363236 2.724904 21 H 4.534560 4.521576 4.359346 5.488130 5.477917 22 O 2.897792 3.371353 3.444976 4.221737 3.771535 23 O 3.456735 2.959944 2.469818 3.777266 4.221960 6 7 8 9 10 6 C 0.000000 7 H 2.275641 0.000000 8 H 3.433467 2.556351 0.000000 9 H 3.679064 4.295111 2.499802 0.000000 10 H 3.269528 4.122770 3.339913 2.516084 0.000000 11 H 2.178204 3.390223 4.197780 4.197296 2.342712 12 H 1.094041 2.500130 4.295411 4.772244 4.161599 13 H 3.305193 4.912749 4.252896 2.524117 1.759961 14 H 2.180911 4.268460 4.912276 4.173218 2.942336 15 C 3.459811 4.007112 3.971807 3.944681 5.475224 16 C 2.529503 3.884621 3.332348 2.176088 3.443594 17 C 1.548410 3.318262 3.865860 3.482820 3.940459 18 H 3.845598 3.731507 3.661089 4.237818 5.814701 19 H 3.276326 4.908191 4.257222 2.508433 3.688469 20 H 2.181220 4.241882 4.909523 4.206144 4.419742 21 H 4.369916 5.050834 5.031756 4.779857 6.414154 22 O 2.460212 3.410170 4.161666 4.273389 5.141748 23 O 3.489808 4.263306 3.479392 2.733429 4.613336 11 12 13 14 15 11 H 0.000000 12 H 2.501858 0.000000 13 H 2.914783 4.208290 0.000000 14 H 1.759030 2.535094 2.340801 0.000000 15 C 5.502403 3.996145 5.014073 4.977541 0.000000 16 C 3.930386 3.483022 2.714755 3.260898 2.322747 17 C 3.444878 2.177288 3.346801 2.686312 2.323106 18 H 5.873744 4.336860 5.656388 5.648962 1.099459 19 H 4.340663 4.169754 2.456443 3.321607 3.065465 20 H 3.703324 2.497803 3.482000 2.462271 3.035456 21 H 6.421961 4.801287 5.745957 5.689282 1.101113 22 O 4.608521 2.747567 4.692341 4.035124 1.411983 23 O 5.180397 4.325771 4.044883 4.623564 1.413422 16 17 18 19 20 16 C 0.000000 17 C 1.549479 0.000000 18 H 3.058085 3.071015 0.000000 19 H 1.098563 2.205870 3.945075 0.000000 20 H 2.207510 1.098983 3.934926 2.363991 0.000000 21 H 3.068016 3.055938 1.798459 3.528401 3.472219 22 O 2.363665 1.422719 2.057026 3.127770 2.058019 23 O 1.421989 2.364585 2.062809 2.053110 3.089222 21 22 23 21 H 0.000000 22 O 2.062486 0.000000 23 O 2.058550 2.302619 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 0.681762 0.724320 1.452618 2 6 0 0.657835 -0.612885 1.501612 3 6 0 0.730925 -1.287757 0.152289 4 6 0 2.032093 -0.815795 -0.556431 5 6 0 2.034157 0.739019 -0.642291 6 6 0 0.761026 1.295810 0.056334 7 1 0 0.632292 1.366886 2.327219 8 1 0 0.590312 -1.187386 2.421348 9 1 0 0.696919 -2.378767 0.226295 10 1 0 2.897404 -1.178701 0.006339 11 1 0 2.923807 1.157768 -0.162528 12 1 0 0.756675 2.389820 0.049329 13 1 0 2.092727 -1.263350 -1.556605 14 1 0 2.051486 1.073414 -1.687693 15 6 0 -2.446679 0.003096 0.155362 16 6 0 -0.445766 -0.787132 -0.720448 17 6 0 -0.447164 0.762032 -0.751708 18 1 0 -2.662880 -0.000387 1.233349 19 1 0 -0.357149 -1.213472 -1.729023 20 1 0 -0.407902 1.149437 -1.779395 21 1 0 -3.390809 0.015225 -0.411137 22 8 0 -1.684703 1.147756 -0.165326 23 8 0 -1.711800 -1.154598 -0.187363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0584175 1.1514490 1.0442444 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9869820311 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012942 -0.001204 -0.002013 Ang= -1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585005565 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0092 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 -0.000225048 -0.000119549 -0.000062928 2 6 -0.000221529 0.000200651 0.000163022 3 6 0.000212378 -0.000797580 0.000260677 4 6 0.000230078 0.000676500 -0.000421915 5 6 0.000375220 -0.000590683 0.000014203 6 6 -0.000086084 0.000673236 0.000091196 7 1 0.000019405 0.000010132 -0.000010696 8 1 0.000020841 -0.000005228 -0.000013282 9 1 0.000011158 -0.000013661 -0.000050065 10 1 0.000046793 0.000155929 -0.000098868 11 1 0.000018712 -0.000101596 0.000093636 12 1 -0.000016276 -0.000004573 0.000083445 13 1 -0.000093332 0.000153842 -0.000108626 14 1 0.000076024 -0.000202387 0.000003749 15 6 -0.000051815 -0.000216099 -0.000102045 16 6 -0.000014048 -0.000166815 -0.000292238 17 6 -0.000078321 0.000139476 0.000219514 18 1 0.000056274 -0.000028596 -0.000084770 19 1 -0.000206697 -0.000048585 0.000015076 20 1 0.000230400 -0.000066110 -0.000008495 21 1 -0.000008725 -0.000017705 0.000019847 22 8 -0.000152014 -0.000064749 -0.000188411 23 8 -0.000143396 0.000434148 0.000477975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797580 RMS 0.000228464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554991 RMS 0.000111964 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 --- -0.00241 0.00168 0.00610 0.01081 0.01359 Eigenvalues --- 0.01954 0.02201 0.02646 0.02770 0.03362 Eigenvalues --- 0.03924 0.04078 0.04114 0.04241 0.04376 Eigenvalues --- 0.04595 0.04969 0.05626 0.06020 0.06457 Eigenvalues --- 0.06828 0.06830 0.07814 0.08272 0.08557 Eigenvalues --- 0.08635 0.08778 0.09639 0.09831 0.10515 Eigenvalues --- 0.10733 0.11103 0.11184 0.11518 0.12402 Eigenvalues --- 0.17155 0.17398 0.19591 0.20298 0.22129 Eigenvalues --- 0.23092 0.24172 0.24551 0.24726 0.26699 Eigenvalues --- 0.27133 0.29919 0.30223 0.31251 0.32395 Eigenvalues --- 0.32909 0.32945 0.33281 0.33501 0.33939 Eigenvalues --- 0.34011 0.34077 0.34311 0.35122 0.35991 Eigenvalues --- 0.36084 0.39745 0.53273 Eigenvectors required to have negative eigenvalues: D67 D64 D65 D66 D62 1 -0.36454 0.36231 -0.34130 -0.33812 0.33734 D63 D78 D81 D79 D77 1 0.33521 0.22111 -0.21556 0.21508 0.21503 RFO step: Lambda0=6.325774477D-07 Lambda=-1.22733097D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02126302 RMS(Int)= 0.00031169 Iteration 2 RMS(Cart)= 0.00035461 RMS(Int)= 0.00008335 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52905 0.00006 0.00000 0.00012 0.00011 2.52917 R2 2.85498 0.00003 0.00000 -0.00009 -0.00007 2.85491 R3 2.05300 0.00000 0.00000 0.00013 0.00013 2.05313 R4 2.85434 0.00022 0.00000 0.00053 0.00051 2.85485 R5 2.05322 -0.00001 0.00000 -0.00008 -0.00008 2.05314 R6 2.93855 0.00055 0.00000 0.00225 0.00227 2.94082 R7 2.06745 0.00001 0.00000 -0.00016 -0.00016 2.06729 R8 2.92566 0.00021 0.00000 0.00113 0.00112 2.92677 R9 2.94265 -0.00055 0.00000 -0.00313 -0.00307 2.93958 R10 2.06765 -0.00006 0.00000 -0.00020 -0.00020 2.06745 R11 2.07382 0.00004 0.00000 0.00015 0.00015 2.07397 R12 2.93909 0.00048 0.00000 0.00140 0.00142 2.94051 R13 2.06750 0.00002 0.00000 0.00003 0.00003 2.06754 R14 2.07439 -0.00007 0.00000 -0.00047 -0.00047 2.07392 R15 2.06744 0.00000 0.00000 -0.00013 -0.00013 2.06730 R16 2.92607 0.00014 0.00000 0.00042 0.00041 2.92648 R17 2.07768 -0.00009 0.00000 -0.00013 -0.00013 2.07754 R18 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 R19 2.66826 0.00004 0.00000 0.00133 0.00147 2.66973 R20 2.67098 -0.00028 0.00000 -0.00184 -0.00168 2.66930 R21 2.92809 0.00015 0.00000 0.00160 0.00136 2.92945 R22 2.07598 -0.00001 0.00000 0.00028 0.00028 2.07626 R23 2.68717 0.00014 0.00000 0.00021 0.00018 2.68735 R24 2.07678 -0.00001 0.00000 -0.00025 -0.00025 2.07652 R25 2.68855 0.00009 0.00000 -0.00088 -0.00095 2.68760 A1 1.99624 0.00007 0.00000 0.00114 0.00109 1.99733 A2 2.16601 -0.00002 0.00000 -0.00071 -0.00070 2.16532 A3 2.12079 -0.00005 0.00000 -0.00032 -0.00031 2.12049 A4 1.99639 0.00001 0.00000 0.00031 0.00023 1.99662 A5 2.16568 0.00001 0.00000 -0.00027 -0.00024 2.16545 A6 2.12111 -0.00002 0.00000 -0.00006 -0.00003 2.12108 A7 1.88812 0.00004 0.00000 0.00788 0.00784 1.89596 A8 1.96452 0.00005 0.00000 0.00131 0.00128 1.96580 A9 1.89898 -0.00013 0.00000 -0.00965 -0.00964 1.88934 A10 1.93853 0.00009 0.00000 -0.00019 -0.00013 1.93840 A11 1.85553 -0.00008 0.00000 -0.00036 -0.00044 1.85509 A12 1.91450 0.00002 0.00000 0.00075 0.00080 1.91530 A13 1.90634 0.00007 0.00000 0.00265 0.00240 1.90875 A14 1.90357 0.00004 0.00000 0.00288 0.00295 1.90652 A15 1.91541 0.00006 0.00000 -0.00361 -0.00353 1.91188 A16 1.93744 -0.00018 0.00000 -0.00046 -0.00039 1.93705 A17 1.93572 -0.00005 0.00000 -0.00085 -0.00078 1.93494 A18 1.86482 0.00006 0.00000 -0.00069 -0.00073 1.86409 A19 1.90879 0.00014 0.00000 0.00020 -0.00005 1.90875 A20 1.93806 -0.00009 0.00000 -0.00014 -0.00006 1.93800 A21 1.93552 -0.00017 0.00000 -0.00163 -0.00157 1.93395 A22 1.90883 0.00003 0.00000 -0.00261 -0.00254 1.90629 A23 1.90885 0.00002 0.00000 0.00330 0.00337 1.91222 A24 1.86312 0.00007 0.00000 0.00093 0.00089 1.86401 A25 1.89935 0.00001 0.00000 -0.00359 -0.00359 1.89576 A26 1.96489 0.00001 0.00000 -0.00052 -0.00054 1.96434 A27 1.88700 -0.00010 0.00000 0.00038 0.00039 1.88739 A28 1.93731 0.00008 0.00000 0.00138 0.00145 1.93877 A29 1.85552 -0.00006 0.00000 0.00222 0.00209 1.85761 A30 1.91588 0.00006 0.00000 0.00025 0.00031 1.91618 A31 1.91331 0.00001 0.00000 -0.00046 -0.00046 1.91285 A32 1.90855 -0.00001 0.00000 0.00194 0.00192 1.91047 A33 1.91494 -0.00003 0.00000 -0.00156 -0.00157 1.91337 A34 1.91446 0.00006 0.00000 -0.00217 -0.00214 1.91231 A35 1.90718 0.00000 0.00000 0.00216 0.00218 1.90936 A36 1.90535 -0.00002 0.00000 0.00009 0.00006 1.90542 A37 1.91278 -0.00001 0.00000 -0.00006 -0.00022 1.91256 A38 1.90788 -0.00003 0.00000 0.00359 0.00360 1.91148 A39 1.96253 0.00008 0.00000 -0.00378 -0.00355 1.95898 A40 1.94933 0.00002 0.00000 0.00041 0.00048 1.94981 A41 1.83913 -0.00008 0.00000 -0.00074 -0.00091 1.83822 A42 1.89200 0.00002 0.00000 0.00035 0.00036 1.89236 A43 1.91073 0.00005 0.00000 0.00138 0.00124 1.91197 A44 1.91623 -0.00005 0.00000 -0.00363 -0.00361 1.91262 A45 1.94999 0.00010 0.00000 0.00285 0.00306 1.95305 A46 1.95118 -0.00004 0.00000 -0.00116 -0.00109 1.95008 A47 1.83748 -0.00008 0.00000 0.00145 0.00127 1.83874 A48 1.89750 0.00003 0.00000 -0.00065 -0.00062 1.89688 A49 1.92115 0.00006 0.00000 0.00009 -0.00028 1.92087 A50 1.92000 0.00013 0.00000 0.00172 0.00144 1.92143 D1 0.01175 -0.00003 0.00000 -0.01094 -0.01093 0.00082 D2 -3.12813 -0.00008 0.00000 -0.00327 -0.00325 -3.13138 D3 3.13571 0.00006 0.00000 -0.00400 -0.00403 3.13169 D4 -0.00417 0.00001 0.00000 0.00366 0.00365 -0.00052 D5 -1.00827 0.00017 0.00000 0.00411 0.00415 -1.00412 D6 3.11958 0.00007 0.00000 0.00529 0.00526 3.12484 D7 1.00015 0.00005 0.00000 0.00505 0.00495 1.00510 D8 2.15045 0.00009 0.00000 -0.00262 -0.00255 2.14790 D9 -0.00489 -0.00002 0.00000 -0.00143 -0.00145 -0.00633 D10 -2.12432 -0.00003 0.00000 -0.00168 -0.00175 -2.12607 D11 1.00522 -0.00017 0.00000 -0.00205 -0.00210 1.00312 D12 -3.12937 0.00001 0.00000 0.00418 0.00421 -3.12516 D13 -1.00361 -0.00002 0.00000 -0.00076 -0.00065 -1.00426 D14 -2.13803 -0.00012 0.00000 -0.00949 -0.00957 -2.14760 D15 0.01056 0.00005 0.00000 -0.00327 -0.00326 0.00731 D16 2.13632 0.00003 0.00000 -0.00820 -0.00811 2.12821 D17 -0.98020 0.00023 0.00000 0.02867 0.02868 -0.95152 D18 1.14005 0.00008 0.00000 0.03153 0.03154 1.17159 D19 -3.10576 0.00021 0.00000 0.03031 0.03035 -3.07541 D20 3.13871 0.00008 0.00000 0.02173 0.02173 -3.12275 D21 -1.02422 -0.00007 0.00000 0.02460 0.02459 -0.99964 D22 1.01315 0.00006 0.00000 0.02338 0.02340 1.03655 D23 1.05693 0.00005 0.00000 0.02115 0.02110 1.07803 D24 -3.10600 -0.00010 0.00000 0.02402 0.02396 -3.08204 D25 -1.06862 0.00003 0.00000 0.02279 0.02277 -1.04585 D26 0.92486 0.00005 0.00000 0.02533 0.02528 0.95014 D27 3.06659 0.00005 0.00000 0.02813 0.02808 3.09467 D28 -1.11442 0.00011 0.00000 0.02858 0.02870 -1.08572 D29 -1.10500 0.00012 0.00000 0.02110 0.02114 -1.08386 D30 1.03673 0.00012 0.00000 0.02390 0.02394 1.06067 D31 3.13891 0.00018 0.00000 0.02435 0.02455 -3.11973 D32 3.08077 0.00004 0.00000 0.02113 0.02111 3.10189 D33 -1.06068 0.00005 0.00000 0.02393 0.02391 -1.03677 D34 1.04149 0.00010 0.00000 0.02438 0.02453 1.06602 D35 0.03660 -0.00012 0.00000 -0.03603 -0.03604 0.00057 D36 2.14475 -0.00005 0.00000 -0.03925 -0.03927 2.10548 D37 -2.06995 -0.00013 0.00000 -0.03923 -0.03921 -2.10915 D38 -2.06300 -0.00011 0.00000 -0.04104 -0.04103 -2.10403 D39 0.04514 -0.00004 0.00000 -0.04426 -0.04426 0.00089 D40 2.11363 -0.00011 0.00000 -0.04424 -0.04420 2.06944 D41 2.14985 -0.00003 0.00000 -0.03933 -0.03936 2.11049 D42 -2.02519 0.00004 0.00000 -0.04255 -0.04259 -2.06778 D43 0.04330 -0.00004 0.00000 -0.04253 -0.04253 0.00077 D44 0.92737 -0.00003 0.00000 0.02321 0.02320 0.95057 D45 3.09907 0.00003 0.00000 0.02098 0.02098 3.12005 D46 -1.10136 0.00011 0.00000 0.02338 0.02343 -1.07793 D47 -1.19847 -0.00003 0.00000 0.02490 0.02490 -1.17357 D48 0.97323 0.00004 0.00000 0.02267 0.02268 0.99592 D49 3.05599 0.00011 0.00000 0.02507 0.02513 3.08112 D50 3.05010 -0.00014 0.00000 0.02340 0.02336 3.07345 D51 -1.06139 -0.00007 0.00000 0.02117 0.02114 -1.04025 D52 1.02137 0.00001 0.00000 0.02357 0.02359 1.04496 D53 -0.97817 0.00001 0.00000 0.02079 0.02082 -0.95734 D54 -3.12631 0.00006 0.00000 0.02371 0.02374 -3.10257 D55 1.05026 -0.00001 0.00000 0.02511 0.02497 1.07523 D56 1.05884 -0.00006 0.00000 0.01795 0.01792 1.07676 D57 -1.08930 -0.00001 0.00000 0.02086 0.02083 -1.06847 D58 3.08727 -0.00008 0.00000 0.02227 0.02206 3.10933 D59 -3.12764 0.00003 0.00000 0.02103 0.02105 -3.10659 D60 1.00740 0.00008 0.00000 0.02395 0.02397 1.03137 D61 -1.09921 0.00001 0.00000 0.02535 0.02520 -1.07401 D62 2.11731 -0.00007 0.00000 -0.02238 -0.02238 2.09493 D63 -2.06713 -0.00003 0.00000 -0.02308 -0.02307 -2.09021 D64 0.02214 -0.00001 0.00000 -0.02170 -0.02166 0.00047 D65 -2.07589 -0.00002 0.00000 -0.00886 -0.00887 -2.08476 D66 2.10911 -0.00001 0.00000 -0.00867 -0.00869 2.10041 D67 0.01535 -0.00006 0.00000 -0.00738 -0.00743 0.00791 D68 0.03735 -0.00007 0.00000 -0.03226 -0.03227 0.00508 D69 2.16464 -0.00013 0.00000 -0.03667 -0.03671 2.12793 D70 -2.06126 -0.00016 0.00000 -0.03718 -0.03727 -2.09853 D71 -2.07958 -0.00004 0.00000 -0.03702 -0.03699 -2.11656 D72 0.04772 -0.00010 0.00000 -0.04143 -0.04143 0.00629 D73 2.10500 -0.00013 0.00000 -0.04194 -0.04199 2.06302 D74 2.15287 -0.00003 0.00000 -0.03721 -0.03713 2.11574 D75 -2.00302 -0.00008 0.00000 -0.04162 -0.04157 -2.04460 D76 0.05426 -0.00012 0.00000 -0.04213 -0.04213 0.01213 D77 2.04001 0.00009 0.00000 0.02789 0.02774 2.06775 D78 -0.04275 0.00011 0.00000 0.03049 0.03051 -0.01225 D79 -2.13187 0.00012 0.00000 0.03023 0.03025 -2.10162 D80 -2.11932 0.00002 0.00000 0.03499 0.03514 -2.08418 D81 -0.04681 0.00008 0.00000 0.03904 0.03903 -0.00778 D82 2.04637 0.00000 0.00000 0.03814 0.03812 2.08449 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.091631 0.001800 NO RMS Displacement 0.021257 0.001200 NO Predicted change in Energy=-6.467798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694085 0.678525 1.495158 2 6 0 0.699860 -0.659824 1.501479 3 6 0 0.769321 -1.290044 0.130246 4 6 0 2.046848 -0.771203 -0.591233 5 6 0 2.039118 0.784318 -0.598751 6 6 0 0.757007 1.297338 0.118389 7 1 0 0.638877 1.291071 2.390788 8 1 0 0.650372 -1.264459 2.402811 9 1 0 0.755836 -2.383265 0.168215 10 1 0 2.932567 -1.156126 -0.077153 11 1 0 2.921106 1.183956 -0.089413 12 1 0 0.733662 2.390648 0.148402 13 1 0 2.076873 -1.166881 -1.614482 14 1 0 2.064487 1.169340 -1.626153 15 6 0 -2.426648 -0.015950 0.221130 16 6 0 -0.435248 -0.780575 -0.699321 17 6 0 -0.445216 0.769588 -0.702816 18 1 0 -2.621881 -0.019444 1.303038 19 1 0 -0.378680 -1.189048 -1.717710 20 1 0 -0.400289 1.174441 -1.723377 21 1 0 -3.381886 -0.018735 -0.326560 22 8 0 -1.688836 1.139450 -0.120309 23 8 0 -1.681075 -1.163096 -0.130189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338377 0.000000 3 C 2.396646 1.510723 0.000000 4 C 2.878317 2.491230 1.556215 0.000000 5 C 2.490936 2.879258 2.539055 1.555559 0.000000 6 C 1.510756 2.397225 2.587439 2.538920 1.556049 7 H 1.086469 2.144897 3.433544 3.889448 3.339883 8 H 2.144978 1.086477 2.275820 3.340322 3.890435 9 H 3.337536 2.179673 1.093962 2.200504 3.502661 10 H 3.293768 2.779096 2.177287 1.094048 2.199009 11 H 2.779560 3.296119 3.286199 2.199726 1.094093 12 H 2.178689 3.337266 3.680910 3.502688 2.200625 13 H 3.871367 3.444195 2.183789 1.097497 2.200071 14 H 3.444051 3.871709 3.288003 2.199336 1.097470 15 C 3.441572 3.439320 3.441772 4.608960 4.610390 16 C 2.867072 2.479228 1.548782 2.484466 2.929418 17 C 2.477376 2.865892 2.532030 2.932042 2.486556 18 H 3.394068 3.388720 3.806589 5.094157 5.097817 19 H 3.867968 3.436059 2.177854 2.706794 3.315417 20 H 3.435485 3.869697 3.298120 3.325021 2.714348 21 H 4.518669 4.518116 4.365481 5.487023 5.486918 22 O 2.915562 3.401978 3.465221 4.222286 3.775270 23 O 3.416827 2.929928 2.467465 3.776713 4.225140 6 7 8 9 10 6 C 0.000000 7 H 2.275477 0.000000 8 H 3.434059 2.555584 0.000000 9 H 3.680940 4.295842 2.501254 0.000000 10 H 3.284933 4.164196 3.371999 2.510823 0.000000 11 H 2.177008 3.372157 4.166792 4.180889 2.340142 12 H 1.093971 2.499270 4.295242 4.774005 4.179195 13 H 3.288960 4.914422 4.264161 2.530363 1.759462 14 H 2.183876 4.264153 4.914840 4.189669 2.925877 15 C 3.445423 3.976577 3.973230 3.966759 5.487272 16 C 2.531372 3.872239 3.322038 2.177134 3.445331 17 C 1.548625 3.319276 3.870734 3.484494 3.938178 18 H 3.814996 3.678748 3.669768 4.276031 5.835140 19 H 3.292896 4.905728 4.247744 2.503995 3.695520 20 H 2.178656 4.244976 4.906888 4.191899 4.387428 21 H 4.365829 5.026540 5.025972 4.791298 6.420917 22 O 2.462530 3.427368 4.197238 4.297579 5.160319 23 O 3.472719 4.214314 3.444127 2.741604 4.613952 11 12 13 14 15 11 H 0.000000 12 H 2.509497 0.000000 13 H 2.926601 4.191418 0.000000 14 H 1.759426 2.532141 2.336282 0.000000 15 C 5.489507 3.972978 4.997580 4.998765 0.000000 16 C 3.936557 3.484485 2.701389 3.303008 2.323264 17 C 3.446750 2.177650 3.307866 2.703879 2.323105 18 H 5.840530 4.289684 5.648612 5.652912 1.099388 19 H 4.378480 4.187350 2.457822 3.396975 3.054411 20 H 3.701566 2.503709 3.410275 2.466698 3.050290 21 H 6.421092 4.792541 5.724948 5.723936 1.101114 22 O 4.610261 2.739744 4.661789 4.044242 1.412761 23 O 5.166274 4.305539 4.040459 4.659120 1.412532 16 17 18 19 20 16 C 0.000000 17 C 1.550199 0.000000 18 H 3.061066 3.063314 0.000000 19 H 1.098711 2.206964 3.940157 0.000000 20 H 2.207261 1.098849 3.939546 2.363595 0.000000 21 H 3.066272 3.063830 1.798110 3.510580 3.502098 22 O 2.365002 1.422218 2.059011 3.112892 2.057038 23 O 1.422083 2.364428 2.060872 2.053565 3.105277 21 22 23 21 H 0.000000 22 O 2.061638 0.000000 23 O 2.059340 2.302580 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 0.661554 0.680901 1.472424 2 6 0 0.658720 -0.657425 1.483639 3 6 0 0.744578 -1.293123 0.115868 4 6 0 2.035979 -0.785013 -0.588342 5 6 0 2.038256 0.770487 -0.601564 6 6 0 0.748901 1.294225 0.094532 7 1 0 0.596916 1.297082 2.364925 8 1 0 0.591974 -1.258408 2.386300 9 1 0 0.723574 -2.386089 0.157559 10 1 0 2.911479 -1.173617 -0.059733 11 1 0 2.915089 1.166429 -0.080571 12 1 0 0.732067 2.387763 0.120265 13 1 0 2.078716 -1.184643 -1.609601 14 1 0 2.081367 1.151550 -1.629850 15 6 0 -2.444220 0.001430 0.154509 16 6 0 -0.444242 -0.779129 -0.733393 17 6 0 -0.444296 0.771043 -0.742606 18 1 0 -2.655557 0.003157 1.233392 19 1 0 -0.375120 -1.191703 -1.749351 20 1 0 -0.381606 1.171838 -1.763832 21 1 0 -3.391198 0.002650 -0.407349 22 8 0 -1.694072 1.150886 -0.180040 23 8 0 -1.700813 -1.151684 -0.181530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0586583 1.1521490 1.0444689 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.0135966012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011984 0.001264 -0.002047 Ang= -1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585066941 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0092 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 0.000277312 -0.000047237 0.000179905 2 6 0.000295949 0.000058332 0.000031957 3 6 -0.000240687 -0.000067633 0.000041861 4 6 -0.000051475 -0.000043352 0.000211440 5 6 -0.000180076 0.000041920 -0.000040334 6 6 -0.000025973 0.000034684 0.000208236 7 1 0.000002864 -0.000007323 0.000000099 8 1 -0.000000020 -0.000005369 -0.000015166 9 1 0.000028860 -0.000013952 0.000039068 10 1 -0.000001247 -0.000025893 0.000058622 11 1 -0.000000866 -0.000066856 0.000036265 12 1 0.000004759 0.000009411 -0.000077487 13 1 -0.000048920 0.000045292 -0.000027283 14 1 -0.000057964 0.000053568 -0.000036904 15 6 -0.000071973 0.000087831 -0.000031089 16 6 0.000013594 -0.000034372 -0.000571445 17 6 0.000470097 0.000159102 -0.000090633 18 1 0.000069395 -0.000065641 0.000001796 19 1 0.000090087 0.000055203 -0.000034592 20 1 -0.000150908 -0.000014470 0.000006905 21 1 0.000060810 0.000093808 -0.000020782 22 8 -0.000369062 -0.000324055 -0.000214602 23 8 -0.000114556 0.000077002 0.000344167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571445 RMS 0.000147846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263376 RMS 0.000080411 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 --- -0.00241 0.00154 0.00616 0.01081 0.01359 Eigenvalues --- 0.01954 0.02201 0.02648 0.02770 0.03362 Eigenvalues --- 0.03925 0.04078 0.04114 0.04241 0.04376 Eigenvalues --- 0.04597 0.04969 0.05625 0.06021 0.06459 Eigenvalues --- 0.06828 0.06830 0.07815 0.08282 0.08559 Eigenvalues --- 0.08635 0.08779 0.09639 0.09832 0.10515 Eigenvalues --- 0.10736 0.11104 0.11185 0.11519 0.12403 Eigenvalues --- 0.17160 0.17401 0.19595 0.20303 0.22133 Eigenvalues --- 0.23097 0.24175 0.24560 0.24734 0.26722 Eigenvalues --- 0.27144 0.29925 0.30225 0.31262 0.32395 Eigenvalues --- 0.32909 0.32946 0.33281 0.33505 0.33939 Eigenvalues --- 0.34011 0.34077 0.34311 0.35126 0.35991 Eigenvalues --- 0.36084 0.39764 0.53275 Eigenvectors required to have negative eigenvalues: D67 D64 D65 D62 D66 1 0.36390 -0.36294 0.34070 -0.33842 0.33715 D63 D78 D81 D79 D77 1 -0.33597 -0.21942 0.21732 -0.21376 -0.21372 RFO step: Lambda0=3.713419929D-08 Lambda=-1.02301111D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322085 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52917 0.00002 0.00000 -0.00006 -0.00006 2.52910 R2 2.85491 0.00016 0.00000 0.00011 0.00011 2.85502 R3 2.05313 0.00000 0.00000 -0.00003 -0.00003 2.05310 R4 2.85485 0.00006 0.00000 0.00012 0.00012 2.85497 R5 2.05314 -0.00001 0.00000 -0.00002 -0.00002 2.05312 R6 2.94082 -0.00020 0.00000 -0.00035 -0.00035 2.94046 R7 2.06729 0.00001 0.00000 0.00003 0.00003 2.06732 R8 2.92677 0.00014 0.00000 0.00009 0.00009 2.92686 R9 2.93958 -0.00001 0.00000 0.00042 0.00042 2.94000 R10 2.06745 0.00004 0.00000 0.00005 0.00005 2.06750 R11 2.07397 0.00001 0.00000 0.00009 0.00009 2.07406 R12 2.94051 -0.00020 0.00000 -0.00019 -0.00019 2.94031 R13 2.06754 -0.00001 0.00000 -0.00001 -0.00001 2.06752 R14 2.07392 0.00005 0.00000 0.00009 0.00009 2.07401 R15 2.06730 0.00001 0.00000 0.00001 0.00001 2.06732 R16 2.92648 0.00021 0.00000 0.00025 0.00025 2.92673 R17 2.07754 -0.00001 0.00000 0.00005 0.00005 2.07759 R18 2.08080 -0.00004 0.00000 -0.00009 -0.00009 2.08071 R19 2.66973 -0.00021 0.00000 -0.00099 -0.00098 2.66875 R20 2.66930 -0.00009 0.00000 -0.00003 -0.00003 2.66927 R21 2.92945 0.00005 0.00000 0.00025 0.00025 2.92970 R22 2.07626 0.00002 0.00000 0.00002 0.00002 2.07628 R23 2.68735 0.00023 0.00000 0.00051 0.00051 2.68785 R24 2.07652 -0.00002 0.00000 -0.00017 -0.00017 2.07635 R25 2.68760 0.00015 0.00000 0.00060 0.00060 2.68820 A1 1.99733 -0.00004 0.00000 -0.00047 -0.00048 1.99686 A2 2.16532 0.00001 0.00000 0.00021 0.00021 2.16552 A3 2.12049 0.00002 0.00000 0.00028 0.00028 2.12077 A4 1.99662 0.00003 0.00000 0.00066 0.00066 1.99728 A5 2.16545 0.00000 0.00000 -0.00007 -0.00007 2.16538 A6 2.12108 -0.00003 0.00000 -0.00060 -0.00060 2.12049 A7 1.89596 -0.00014 0.00000 -0.00072 -0.00071 1.89525 A8 1.96580 -0.00003 0.00000 -0.00060 -0.00060 1.96520 A9 1.88934 0.00026 0.00000 0.00215 0.00215 1.89149 A10 1.93840 0.00005 0.00000 0.00014 0.00014 1.93855 A11 1.85509 -0.00014 0.00000 -0.00167 -0.00167 1.85342 A12 1.91530 0.00000 0.00000 0.00067 0.00068 1.91597 A13 1.90875 0.00005 0.00000 0.00002 0.00001 1.90876 A14 1.90652 -0.00002 0.00000 0.00093 0.00093 1.90745 A15 1.91188 -0.00004 0.00000 -0.00089 -0.00089 1.91098 A16 1.93705 0.00000 0.00000 0.00057 0.00057 1.93762 A17 1.93494 -0.00004 0.00000 -0.00102 -0.00101 1.93392 A18 1.86409 0.00004 0.00000 0.00041 0.00041 1.86449 A19 1.90875 0.00003 0.00000 0.00009 0.00008 1.90883 A20 1.93800 -0.00006 0.00000 -0.00114 -0.00114 1.93686 A21 1.93395 0.00004 0.00000 0.00072 0.00072 1.93468 A22 1.90629 -0.00001 0.00000 -0.00084 -0.00084 1.90545 A23 1.91222 -0.00003 0.00000 0.00058 0.00058 1.91280 A24 1.86401 0.00003 0.00000 0.00060 0.00060 1.86461 A25 1.89576 -0.00011 0.00000 -0.00210 -0.00210 1.89366 A26 1.96434 0.00000 0.00000 0.00106 0.00105 1.96540 A27 1.88739 0.00024 0.00000 0.00278 0.00277 1.89016 A28 1.93877 0.00005 0.00000 -0.00034 -0.00034 1.93843 A29 1.85761 -0.00016 0.00000 -0.00100 -0.00100 1.85661 A30 1.91618 -0.00001 0.00000 -0.00043 -0.00043 1.91575 A31 1.91285 0.00006 0.00000 0.00051 0.00051 1.91336 A32 1.91047 0.00003 0.00000 0.00093 0.00093 1.91140 A33 1.91337 -0.00005 0.00000 -0.00136 -0.00136 1.91201 A34 1.91231 -0.00006 0.00000 -0.00112 -0.00112 1.91120 A35 1.90936 0.00007 0.00000 0.00109 0.00109 1.91045 A36 1.90542 -0.00004 0.00000 -0.00005 -0.00005 1.90537 A37 1.91256 -0.00001 0.00000 -0.00047 -0.00048 1.91208 A38 1.91148 -0.00002 0.00000 -0.00009 -0.00009 1.91139 A39 1.95898 0.00000 0.00000 -0.00157 -0.00157 1.95742 A40 1.94981 0.00004 0.00000 -0.00009 -0.00009 1.94973 A41 1.83822 -0.00005 0.00000 0.00032 0.00031 1.83854 A42 1.89236 0.00005 0.00000 0.00191 0.00191 1.89427 A43 1.91197 -0.00002 0.00000 0.00054 0.00054 1.91250 A44 1.91262 0.00005 0.00000 0.00038 0.00038 1.91300 A45 1.95305 0.00014 0.00000 0.00194 0.00194 1.95499 A46 1.95008 0.00002 0.00000 -0.00005 -0.00005 1.95003 A47 1.83874 -0.00012 0.00000 -0.00083 -0.00084 1.83791 A48 1.89688 -0.00007 0.00000 -0.00201 -0.00201 1.89487 A49 1.92087 0.00017 0.00000 0.00081 0.00081 1.92168 A50 1.92143 0.00005 0.00000 -0.00016 -0.00017 1.92127 D1 0.00082 0.00000 0.00000 -0.00118 -0.00118 -0.00036 D2 -3.13138 0.00005 0.00000 -0.00073 -0.00073 -3.13211 D3 3.13169 -0.00006 0.00000 0.00012 0.00012 3.13180 D4 -0.00052 -0.00001 0.00000 0.00056 0.00056 0.00005 D5 -1.00412 -0.00005 0.00000 -0.00090 -0.00090 -1.00502 D6 3.12484 -0.00002 0.00000 0.00033 0.00034 3.12517 D7 1.00510 -0.00017 0.00000 -0.00171 -0.00171 1.00339 D8 2.14790 0.00001 0.00000 -0.00216 -0.00216 2.14574 D9 -0.00633 0.00003 0.00000 -0.00092 -0.00092 -0.00726 D10 -2.12607 -0.00012 0.00000 -0.00297 -0.00297 -2.12904 D11 1.00312 0.00005 0.00000 0.00096 0.00096 1.00408 D12 -3.12516 0.00000 0.00000 0.00022 0.00022 -3.12495 D13 -1.00426 0.00016 0.00000 0.00217 0.00217 -1.00209 D14 -2.14760 0.00000 0.00000 0.00053 0.00053 -2.14707 D15 0.00731 -0.00006 0.00000 -0.00022 -0.00022 0.00709 D16 2.12821 0.00010 0.00000 0.00173 0.00174 2.12994 D17 -0.95152 -0.00010 0.00000 0.00276 0.00276 -0.94876 D18 1.17159 -0.00007 0.00000 0.00405 0.00405 1.17565 D19 -3.07541 -0.00006 0.00000 0.00457 0.00457 -3.07084 D20 -3.12275 0.00000 0.00000 0.00392 0.00392 -3.11883 D21 -0.99964 0.00002 0.00000 0.00522 0.00522 -0.99442 D22 1.03655 0.00004 0.00000 0.00573 0.00573 1.04228 D23 1.07803 0.00006 0.00000 0.00404 0.00404 1.08208 D24 -3.08204 0.00009 0.00000 0.00534 0.00534 -3.07670 D25 -1.04585 0.00010 0.00000 0.00585 0.00585 -1.04000 D26 0.95014 -0.00016 0.00000 -0.00022 -0.00022 0.94992 D27 3.09467 -0.00013 0.00000 -0.00070 -0.00070 3.09398 D28 -1.08572 -0.00009 0.00000 0.00063 0.00063 -1.08509 D29 -1.08386 -0.00005 0.00000 0.00041 0.00041 -1.08345 D30 1.06067 -0.00002 0.00000 -0.00006 -0.00006 1.06061 D31 -3.11973 0.00003 0.00000 0.00126 0.00127 -3.11846 D32 3.10189 -0.00002 0.00000 0.00085 0.00085 3.10274 D33 -1.03677 0.00001 0.00000 0.00038 0.00038 -1.03639 D34 1.06602 0.00005 0.00000 0.00170 0.00171 1.06773 D35 0.00057 0.00004 0.00000 -0.00457 -0.00458 -0.00401 D36 2.10548 0.00002 0.00000 -0.00630 -0.00630 2.09919 D37 -2.10915 0.00004 0.00000 -0.00581 -0.00581 -2.11497 D38 -2.10403 0.00003 0.00000 -0.00611 -0.00611 -2.11013 D39 0.00089 0.00001 0.00000 -0.00783 -0.00783 -0.00694 D40 2.06944 0.00003 0.00000 -0.00734 -0.00734 2.06209 D41 2.11049 0.00001 0.00000 -0.00632 -0.00632 2.10416 D42 -2.06778 -0.00002 0.00000 -0.00804 -0.00805 -2.07583 D43 0.00077 0.00001 0.00000 -0.00756 -0.00756 -0.00680 D44 0.95057 0.00003 0.00000 0.00435 0.00435 0.95491 D45 3.12005 -0.00001 0.00000 0.00399 0.00399 3.12404 D46 -1.07793 -0.00010 0.00000 0.00267 0.00267 -1.07526 D47 -1.17357 0.00009 0.00000 0.00623 0.00623 -1.16734 D48 0.99592 0.00004 0.00000 0.00587 0.00587 1.00179 D49 3.08112 -0.00005 0.00000 0.00455 0.00455 3.08567 D50 3.07345 0.00008 0.00000 0.00566 0.00566 3.07911 D51 -1.04025 0.00003 0.00000 0.00530 0.00530 -1.03495 D52 1.04496 -0.00006 0.00000 0.00398 0.00398 1.04894 D53 -0.95734 0.00014 0.00000 0.00334 0.00334 -0.95400 D54 -3.10257 0.00010 0.00000 0.00280 0.00280 -3.09976 D55 1.07523 0.00007 0.00000 0.00381 0.00381 1.07904 D56 1.07676 0.00005 0.00000 0.00176 0.00176 1.07851 D57 -1.06847 0.00000 0.00000 0.00121 0.00121 -1.06725 D58 3.10933 -0.00003 0.00000 0.00222 0.00222 3.11155 D59 -3.10659 0.00000 0.00000 0.00052 0.00052 -3.10607 D60 1.03137 -0.00005 0.00000 -0.00002 -0.00002 1.03135 D61 -1.07401 -0.00008 0.00000 0.00099 0.00099 -1.07302 D62 2.09493 -0.00010 0.00000 -0.00198 -0.00198 2.09295 D63 -2.09021 -0.00005 0.00000 -0.00148 -0.00148 -2.09169 D64 0.00047 -0.00003 0.00000 -0.00085 -0.00085 -0.00038 D65 -2.08476 -0.00002 0.00000 -0.00395 -0.00395 -2.08871 D66 2.10041 -0.00010 0.00000 -0.00441 -0.00441 2.09600 D67 0.00791 -0.00005 0.00000 -0.00367 -0.00367 0.00424 D68 0.00508 0.00002 0.00000 -0.00252 -0.00252 0.00256 D69 2.12793 0.00008 0.00000 -0.00170 -0.00169 2.12624 D70 -2.09853 -0.00007 0.00000 -0.00462 -0.00462 -2.10315 D71 -2.11656 0.00003 0.00000 -0.00202 -0.00202 -2.11859 D72 0.00629 0.00009 0.00000 -0.00120 -0.00120 0.00509 D73 2.06302 -0.00006 0.00000 -0.00413 -0.00413 2.05889 D74 2.11574 -0.00002 0.00000 -0.00445 -0.00444 2.11129 D75 -2.04460 0.00004 0.00000 -0.00363 -0.00362 -2.04822 D76 0.01213 -0.00011 0.00000 -0.00655 -0.00655 0.00558 D77 2.06775 0.00004 0.00000 0.00502 0.00502 2.07277 D78 -0.01225 0.00009 0.00000 0.00625 0.00625 -0.00600 D79 -2.10162 0.00005 0.00000 0.00521 0.00521 -2.09641 D80 -2.08418 0.00010 0.00000 0.00338 0.00338 -2.08080 D81 -0.00778 0.00008 0.00000 0.00456 0.00456 -0.00322 D82 2.08449 0.00000 0.00000 0.00302 0.00302 2.08751 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.013830 0.001800 NO RMS Displacement 0.003221 0.001200 NO Predicted change in Energy=-5.103025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696275 0.678866 1.496672 2 6 0 0.703402 -0.659445 1.502634 3 6 0 0.769215 -1.290187 0.131392 4 6 0 2.044838 -0.770937 -0.592753 5 6 0 2.038533 0.784826 -0.596729 6 6 0 0.755938 1.297464 0.119598 7 1 0 0.643354 1.291309 2.392492 8 1 0 0.656914 -1.264288 2.403973 9 1 0 0.756650 -2.383393 0.170497 10 1 0 2.932382 -1.158436 -0.083732 11 1 0 2.919624 1.181330 -0.083418 12 1 0 0.731979 2.390803 0.148287 13 1 0 2.069554 -1.163309 -1.617468 14 1 0 2.067047 1.172932 -1.622939 15 6 0 -2.428172 -0.015431 0.218719 16 6 0 -0.435691 -0.781580 -0.698301 17 6 0 -0.444774 0.768717 -0.703422 18 1 0 -2.625351 -0.015686 1.300306 19 1 0 -0.379338 -1.191067 -1.716306 20 1 0 -0.398374 1.172400 -1.724281 21 1 0 -3.382104 -0.020390 -0.331133 22 8 0 -1.691148 1.138803 -0.126188 23 8 0 -1.680491 -1.163277 -0.125710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338343 0.000000 3 C 2.397181 1.510784 0.000000 4 C 2.878584 2.490487 1.556027 0.000000 5 C 2.489018 2.876772 2.539096 1.555782 0.000000 6 C 1.510813 2.396881 2.587711 2.539092 1.555947 7 H 1.086453 2.144969 3.434026 3.889563 3.337437 8 H 2.144898 1.086466 2.275501 3.339175 3.887409 9 H 3.337636 2.179316 1.093977 2.200452 3.502780 10 H 3.297504 2.780990 2.177827 1.094072 2.199637 11 H 2.773524 3.288716 3.283108 2.199095 1.094086 12 H 2.179483 3.337526 3.681217 3.502762 2.200294 13 H 3.870061 3.443150 2.183001 1.097546 2.199568 14 H 3.443123 3.871220 3.290745 2.200093 1.097519 15 C 3.446358 3.445279 3.443242 4.608372 4.610512 16 C 2.869173 2.481242 1.548829 2.482796 2.930141 17 C 2.480017 2.867863 2.531752 2.929326 2.485650 18 H 3.399141 3.396463 3.809697 5.095561 5.098173 19 H 3.869990 3.437517 2.177840 2.704720 3.317183 20 H 3.437495 3.870729 3.297138 3.320572 2.712951 21 H 4.523606 4.523544 4.365749 5.484840 5.486549 22 O 2.923184 3.408903 3.466947 4.221656 3.775874 23 O 3.416816 2.930579 2.466428 3.774935 4.224701 6 7 8 9 10 6 C 0.000000 7 H 2.275688 0.000000 8 H 3.433765 2.555659 0.000000 9 H 3.681208 4.295757 2.500151 0.000000 10 H 3.287810 4.168043 3.373075 2.509774 0.000000 11 H 2.176290 3.365060 4.157886 4.177341 2.339801 12 H 1.093978 2.500640 4.295747 4.774311 4.182428 13 H 3.286090 4.913143 4.263535 2.531628 1.759785 14 H 2.184251 4.261995 4.913709 4.192971 2.924593 15 C 3.445588 3.983357 3.981549 3.968962 5.489397 16 C 2.532067 3.874817 3.324289 2.177681 3.444363 17 C 1.548757 3.322922 3.873336 3.484673 3.937400 18 H 3.814649 3.685857 3.681081 4.280238 5.840363 19 H 3.294265 4.908188 4.249221 2.504423 3.692405 20 H 2.178984 4.248195 4.908519 4.191411 4.383850 21 H 4.366153 5.034184 5.034060 4.792150 6.420989 22 O 2.464511 3.437573 4.205943 4.299488 5.162958 23 O 3.471542 4.215043 3.445716 2.741547 4.613067 11 12 13 14 15 11 H 0.000000 12 H 2.510439 0.000000 13 H 2.928012 4.187924 0.000000 14 H 1.759853 2.530387 2.336249 0.000000 15 C 5.488392 3.972591 4.991868 5.001091 0.000000 16 C 3.935636 3.484849 2.695708 3.307381 2.323336 17 C 3.445842 2.177457 3.300007 2.705207 2.323596 18 H 5.839031 4.288356 5.645581 5.654801 1.099413 19 H 4.379239 4.188260 2.451044 3.403235 3.053549 20 H 3.701570 2.503740 3.399649 2.467503 3.050618 21 H 6.420068 4.792638 5.716774 5.725909 1.101067 22 O 4.611166 2.741237 4.654730 4.045424 1.412241 23 O 5.163335 4.304250 4.035862 4.663004 1.412518 16 17 18 19 20 16 C 0.000000 17 C 1.550331 0.000000 18 H 3.061966 3.063516 0.000000 19 H 1.098722 2.207027 3.940310 0.000000 20 H 2.207275 1.098756 3.939429 2.363557 0.000000 21 H 3.065219 3.064180 1.798413 3.507961 3.502321 22 O 2.364604 1.422536 2.059239 3.110886 2.055794 23 O 1.422350 2.365026 2.059914 2.055181 3.107191 21 22 23 21 H 0.000000 22 O 2.060356 0.000000 23 O 2.060067 2.302104 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 0.666012 0.677581 1.474611 2 6 0 0.664597 -0.660740 1.482095 3 6 0 0.744792 -1.293463 0.112533 4 6 0 2.033263 -0.783104 -0.594996 5 6 0 2.036848 0.772663 -0.600716 6 6 0 0.748036 1.294204 0.097802 7 1 0 0.604964 1.291376 2.368986 8 1 0 0.602210 -1.264240 2.383374 9 1 0 0.724793 -2.386522 0.152631 10 1 0 2.911439 -1.175607 -0.073707 11 1 0 2.913470 1.164191 -0.076060 12 1 0 0.730607 2.387705 0.125000 13 1 0 2.069230 -1.176803 -1.618868 14 1 0 2.081567 1.159400 -1.626865 15 6 0 -2.445354 0.001535 0.155617 16 6 0 -0.445646 -0.778221 -0.733785 17 6 0 -0.444858 0.772095 -0.740681 18 1 0 -2.657009 0.003770 1.234463 19 1 0 -0.378245 -1.189228 -1.750505 20 1 0 -0.382229 1.174301 -1.761256 21 1 0 -3.391844 0.001960 -0.406971 22 8 0 -1.696490 1.150700 -0.180607 23 8 0 -1.700397 -1.151399 -0.177530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0579636 1.1515744 1.0441819 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9409251441 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.77D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000975 -0.000708 -0.000093 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585071550 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0092 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 -0.000002390 -0.000022641 -0.000019151 2 6 -0.000009629 -0.000023912 0.000005500 3 6 0.000012032 -0.000007819 -0.000037898 4 6 0.000004665 0.000021281 -0.000024643 5 6 0.000019775 -0.000013054 0.000004730 6 6 -0.000013393 0.000019002 0.000037411 7 1 0.000005573 0.000001399 0.000001324 8 1 0.000009495 -0.000000598 0.000002227 9 1 -0.000008274 0.000000630 -0.000023315 10 1 -0.000013275 0.000024397 0.000040830 11 1 0.000017838 0.000016055 -0.000042294 12 1 0.000002024 -0.000000846 0.000022673 13 1 0.000046709 -0.000015093 0.000006051 14 1 -0.000037069 -0.000021094 -0.000006331 15 6 -0.000038888 -0.000063261 0.000024255 16 6 0.000027854 -0.000034032 0.000000823 17 6 -0.000019466 -0.000021513 0.000050783 18 1 0.000000153 -0.000003350 -0.000019509 19 1 -0.000032567 -0.000008620 0.000001741 20 1 0.000039917 -0.000003209 0.000002392 21 1 -0.000008271 -0.000008811 0.000004727 22 8 -0.000009307 0.000062171 -0.000072042 23 8 0.000006493 0.000102919 0.000039716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102919 RMS 0.000027798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054545 RMS 0.000013500 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00243 0.00050 0.00822 0.01083 0.01359 Eigenvalues --- 0.01954 0.02200 0.02644 0.02768 0.03362 Eigenvalues --- 0.03926 0.04078 0.04113 0.04237 0.04377 Eigenvalues --- 0.04596 0.04970 0.05624 0.06021 0.06450 Eigenvalues --- 0.06828 0.06831 0.07814 0.08279 0.08559 Eigenvalues --- 0.08636 0.08785 0.09639 0.09832 0.10518 Eigenvalues --- 0.10747 0.11104 0.11184 0.11520 0.12403 Eigenvalues --- 0.17155 0.17402 0.19598 0.20304 0.22134 Eigenvalues --- 0.23095 0.24178 0.24563 0.24744 0.26724 Eigenvalues --- 0.27142 0.29924 0.30225 0.31261 0.32396 Eigenvalues --- 0.32909 0.32947 0.33281 0.33504 0.33939 Eigenvalues --- 0.34011 0.34077 0.34311 0.35125 0.35991 Eigenvalues --- 0.36084 0.39764 0.53276 Eigenvectors required to have negative eigenvalues: D67 D64 D65 D66 D62 1 -0.36736 0.35843 -0.34454 -0.34096 0.33381 D63 D78 D79 D77 D81 1 0.33124 0.22877 0.22320 0.22225 -0.20733 RFO step: Lambda0=5.620373362D-09 Lambda=-2.86048487D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481577 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52910 0.00000 0.00000 0.00004 0.00003 2.52913 R2 2.85502 -0.00001 0.00000 -0.00005 -0.00005 2.85498 R3 2.05310 0.00000 0.00000 0.00005 0.00005 2.05314 R4 2.85497 0.00000 0.00000 0.00001 0.00001 2.85498 R5 2.05312 0.00000 0.00000 -0.00001 -0.00001 2.05311 R6 2.94046 0.00002 0.00000 0.00029 0.00029 2.94075 R7 2.06732 0.00000 0.00000 -0.00003 -0.00003 2.06729 R8 2.92686 0.00000 0.00000 -0.00005 -0.00006 2.92681 R9 2.94000 -0.00002 0.00000 -0.00046 -0.00046 2.93954 R10 2.06750 0.00000 0.00000 -0.00001 -0.00001 2.06749 R11 2.07406 0.00000 0.00000 0.00002 0.00002 2.07408 R12 2.94031 0.00003 0.00000 0.00034 0.00034 2.94066 R13 2.06752 0.00000 0.00000 0.00001 0.00001 2.06753 R14 2.07401 0.00000 0.00000 -0.00006 -0.00006 2.07395 R15 2.06732 0.00000 0.00000 -0.00002 -0.00002 2.06730 R16 2.92673 0.00001 0.00000 0.00000 0.00000 2.92673 R17 2.07759 -0.00002 0.00000 -0.00006 -0.00006 2.07753 R18 2.08071 0.00001 0.00000 0.00002 0.00002 2.08073 R19 2.66875 0.00005 0.00000 0.00068 0.00069 2.66944 R20 2.66927 -0.00003 0.00000 -0.00036 -0.00035 2.66893 R21 2.92970 0.00000 0.00000 0.00003 0.00002 2.92972 R22 2.07628 0.00000 0.00000 0.00009 0.00009 2.07638 R23 2.68785 0.00000 0.00000 -0.00005 -0.00006 2.68780 R24 2.07635 0.00000 0.00000 -0.00006 -0.00006 2.07629 R25 2.68820 0.00003 0.00000 -0.00034 -0.00034 2.68786 A1 1.99686 0.00000 0.00000 0.00028 0.00028 1.99713 A2 2.16552 0.00000 0.00000 -0.00014 -0.00014 2.16538 A3 2.12077 0.00000 0.00000 -0.00012 -0.00012 2.12064 A4 1.99728 0.00000 0.00000 -0.00021 -0.00022 1.99706 A5 2.16538 0.00000 0.00000 0.00003 0.00003 2.16541 A6 2.12049 0.00000 0.00000 0.00018 0.00018 2.12066 A7 1.89525 0.00000 0.00000 0.00102 0.00102 1.89627 A8 1.96520 0.00000 0.00000 0.00013 0.00013 1.96533 A9 1.89149 0.00000 0.00000 -0.00236 -0.00236 1.88913 A10 1.93855 0.00000 0.00000 -0.00011 -0.00011 1.93844 A11 1.85342 0.00001 0.00000 0.00126 0.00125 1.85467 A12 1.91597 0.00000 0.00000 0.00008 0.00008 1.91605 A13 1.90876 0.00000 0.00000 0.00036 0.00035 1.90911 A14 1.90745 0.00000 0.00000 0.00002 0.00002 1.90748 A15 1.91098 0.00001 0.00000 -0.00010 -0.00009 1.91089 A16 1.93762 0.00000 0.00000 -0.00016 -0.00016 1.93747 A17 1.93392 0.00000 0.00000 0.00014 0.00014 1.93407 A18 1.86449 0.00000 0.00000 -0.00029 -0.00029 1.86421 A19 1.90883 0.00001 0.00000 -0.00021 -0.00021 1.90862 A20 1.93686 0.00000 0.00000 0.00021 0.00021 1.93707 A21 1.93468 -0.00001 0.00000 -0.00029 -0.00029 1.93438 A22 1.90545 0.00000 0.00000 0.00007 0.00007 1.90552 A23 1.91280 0.00000 0.00000 0.00027 0.00027 1.91308 A24 1.86461 0.00000 0.00000 -0.00004 -0.00004 1.86458 A25 1.89366 0.00000 0.00000 -0.00024 -0.00024 1.89342 A26 1.96540 0.00000 0.00000 -0.00013 -0.00013 1.96526 A27 1.89016 0.00001 0.00000 0.00073 0.00073 1.89090 A28 1.93843 0.00000 0.00000 0.00034 0.00034 1.93877 A29 1.85661 -0.00001 0.00000 -0.00066 -0.00067 1.85594 A30 1.91575 0.00000 0.00000 -0.00006 -0.00006 1.91570 A31 1.91336 -0.00001 0.00000 -0.00015 -0.00015 1.91320 A32 1.91140 0.00001 0.00000 0.00069 0.00069 1.91209 A33 1.91201 0.00001 0.00000 -0.00033 -0.00033 1.91168 A34 1.91120 0.00002 0.00000 -0.00064 -0.00063 1.91056 A35 1.91045 0.00000 0.00000 0.00059 0.00059 1.91104 A36 1.90537 -0.00003 0.00000 -0.00016 -0.00016 1.90521 A37 1.91208 0.00000 0.00000 0.00005 0.00004 1.91213 A38 1.91139 -0.00001 0.00000 0.00120 0.00120 1.91260 A39 1.95742 0.00003 0.00000 -0.00124 -0.00122 1.95620 A40 1.94973 0.00001 0.00000 0.00019 0.00019 1.94992 A41 1.83854 -0.00003 0.00000 -0.00055 -0.00056 1.83797 A42 1.89427 0.00000 0.00000 0.00025 0.00025 1.89453 A43 1.91250 -0.00001 0.00000 0.00002 0.00001 1.91252 A44 1.91300 -0.00001 0.00000 -0.00154 -0.00154 1.91146 A45 1.95499 0.00002 0.00000 0.00163 0.00164 1.95664 A46 1.95003 0.00000 0.00000 -0.00016 -0.00016 1.94988 A47 1.83791 0.00001 0.00000 0.00062 0.00060 1.83851 A48 1.89487 -0.00001 0.00000 -0.00046 -0.00045 1.89441 A49 1.92168 0.00000 0.00000 -0.00039 -0.00042 1.92125 A50 1.92127 0.00005 0.00000 0.00055 0.00052 1.92179 D1 -0.00036 0.00000 0.00000 -0.00188 -0.00188 -0.00223 D2 -3.13211 0.00000 0.00000 -0.00099 -0.00098 -3.13309 D3 3.13180 0.00001 0.00000 -0.00012 -0.00012 3.13168 D4 0.00005 0.00000 0.00000 0.00077 0.00077 0.00082 D5 -1.00502 0.00000 0.00000 0.00092 0.00092 -1.00409 D6 3.12517 0.00000 0.00000 0.00075 0.00075 3.12592 D7 1.00339 0.00000 0.00000 0.00040 0.00040 1.00378 D8 2.14574 0.00000 0.00000 -0.00078 -0.00078 2.14496 D9 -0.00726 0.00000 0.00000 -0.00096 -0.00096 -0.00822 D10 -2.12904 0.00000 0.00000 -0.00130 -0.00131 -2.13035 D11 1.00408 0.00000 0.00000 0.00007 0.00007 1.00415 D12 -3.12495 0.00000 0.00000 0.00075 0.00076 -3.12419 D13 -1.00209 0.00000 0.00000 -0.00070 -0.00069 -1.00279 D14 -2.14707 0.00001 0.00000 -0.00080 -0.00080 -2.14787 D15 0.00709 0.00001 0.00000 -0.00011 -0.00011 0.00698 D16 2.12994 0.00000 0.00000 -0.00157 -0.00156 2.12838 D17 -0.94876 -0.00001 0.00000 0.00343 0.00343 -0.94533 D18 1.17565 -0.00002 0.00000 0.00347 0.00347 1.17912 D19 -3.07084 -0.00001 0.00000 0.00309 0.00309 -3.06775 D20 -3.11883 -0.00001 0.00000 0.00263 0.00262 -3.11620 D21 -0.99442 -0.00001 0.00000 0.00267 0.00267 -0.99175 D22 1.04228 -0.00001 0.00000 0.00228 0.00228 1.04456 D23 1.08208 -0.00001 0.00000 0.00184 0.00183 1.08391 D24 -3.07670 -0.00002 0.00000 0.00188 0.00188 -3.07482 D25 -1.04000 -0.00002 0.00000 0.00149 0.00149 -1.03851 D26 0.94992 0.00000 0.00000 0.00684 0.00684 0.95676 D27 3.09398 0.00001 0.00000 0.00789 0.00789 3.10187 D28 -1.08509 0.00002 0.00000 0.00823 0.00824 -1.07685 D29 -1.08345 0.00001 0.00000 0.00616 0.00616 -1.07729 D30 1.06061 0.00001 0.00000 0.00722 0.00722 1.06782 D31 -3.11846 0.00002 0.00000 0.00755 0.00756 -3.11090 D32 3.10274 0.00000 0.00000 0.00552 0.00552 3.10826 D33 -1.03639 0.00001 0.00000 0.00657 0.00657 -1.02982 D34 1.06773 0.00002 0.00000 0.00691 0.00692 1.07464 D35 -0.00401 0.00001 0.00000 -0.00447 -0.00447 -0.00848 D36 2.09919 0.00002 0.00000 -0.00438 -0.00438 2.09480 D37 -2.11497 0.00001 0.00000 -0.00449 -0.00449 -2.11945 D38 -2.11013 0.00002 0.00000 -0.00463 -0.00463 -2.11476 D39 -0.00694 0.00002 0.00000 -0.00455 -0.00455 -0.01149 D40 2.06209 0.00002 0.00000 -0.00465 -0.00465 2.05745 D41 2.10416 0.00002 0.00000 -0.00426 -0.00427 2.09990 D42 -2.07583 0.00003 0.00000 -0.00418 -0.00418 -2.08001 D43 -0.00680 0.00002 0.00000 -0.00428 -0.00428 -0.01108 D44 0.95491 -0.00001 0.00000 0.00271 0.00271 0.95762 D45 3.12404 -0.00001 0.00000 0.00260 0.00260 3.12665 D46 -1.07526 -0.00001 0.00000 0.00232 0.00232 -1.07294 D47 -1.16734 -0.00001 0.00000 0.00254 0.00254 -1.16481 D48 1.00179 -0.00001 0.00000 0.00243 0.00243 1.00422 D49 3.08567 -0.00002 0.00000 0.00214 0.00215 3.08782 D50 3.07911 -0.00001 0.00000 0.00239 0.00239 3.08149 D51 -1.03495 -0.00001 0.00000 0.00228 0.00228 -1.03267 D52 1.04894 -0.00002 0.00000 0.00199 0.00200 1.05093 D53 -0.95400 0.00001 0.00000 0.00587 0.00587 -0.94813 D54 -3.09976 0.00002 0.00000 0.00706 0.00706 -3.09270 D55 1.07904 0.00003 0.00000 0.00762 0.00761 1.08665 D56 1.07851 0.00000 0.00000 0.00561 0.00561 1.08412 D57 -1.06725 0.00001 0.00000 0.00680 0.00680 -1.06045 D58 3.11155 0.00002 0.00000 0.00737 0.00735 3.11891 D59 -3.10607 0.00000 0.00000 0.00559 0.00560 -3.10047 D60 1.03135 0.00001 0.00000 0.00679 0.00679 1.03814 D61 -1.07302 0.00002 0.00000 0.00735 0.00734 -1.06569 D62 2.09295 -0.00001 0.00000 -0.00609 -0.00609 2.08686 D63 -2.09169 0.00000 0.00000 -0.00625 -0.00625 -2.09793 D64 -0.00038 0.00000 0.00000 -0.00601 -0.00601 -0.00639 D65 -2.08871 0.00000 0.00000 -0.00331 -0.00331 -2.09202 D66 2.09600 0.00000 0.00000 -0.00328 -0.00328 2.09272 D67 0.00424 -0.00001 0.00000 -0.00276 -0.00276 0.00148 D68 0.00256 -0.00001 0.00000 -0.00863 -0.00863 -0.00607 D69 2.12624 -0.00003 0.00000 -0.01067 -0.01067 2.11556 D70 -2.10315 -0.00003 0.00000 -0.01093 -0.01094 -2.11408 D71 -2.11859 0.00000 0.00000 -0.01031 -0.01031 -2.12890 D72 0.00509 -0.00002 0.00000 -0.01235 -0.01235 -0.00727 D73 2.05889 -0.00003 0.00000 -0.01261 -0.01261 2.04627 D74 2.11129 0.00001 0.00000 -0.01039 -0.01038 2.10091 D75 -2.04822 -0.00001 0.00000 -0.01243 -0.01242 -2.06064 D76 0.00558 -0.00002 0.00000 -0.01268 -0.01268 -0.00710 D77 2.07277 0.00002 0.00000 0.00856 0.00855 2.08132 D78 -0.00600 0.00001 0.00000 0.00950 0.00950 0.00350 D79 -2.09641 0.00002 0.00000 0.00945 0.00945 -2.08696 D80 -2.08080 0.00000 0.00000 0.01016 0.01017 -2.07063 D81 -0.00322 0.00001 0.00000 0.01145 0.01145 0.00823 D82 2.08751 0.00001 0.00000 0.01137 0.01136 2.09888 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.025886 0.001800 NO RMS Displacement 0.004816 0.001200 NO Predicted change in Energy=-1.427751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693501 0.676389 1.496721 2 6 0 0.704004 -0.661920 1.501815 3 6 0 0.771302 -1.291310 0.130018 4 6 0 2.045361 -0.769115 -0.595089 5 6 0 2.038774 0.786409 -0.594436 6 6 0 0.754060 1.296422 0.120358 7 1 0 0.638993 1.288002 2.393042 8 1 0 0.658312 -1.267494 2.402696 9 1 0 0.760751 -2.384563 0.167994 10 1 0 2.934111 -1.157799 -0.089093 11 1 0 2.918485 1.181754 -0.077867 12 1 0 0.728011 2.389671 0.150214 13 1 0 2.068327 -1.158590 -1.620959 14 1 0 2.069790 1.177270 -1.619496 15 6 0 -2.427792 -0.011660 0.219480 16 6 0 -0.436605 -0.783828 -0.695938 17 6 0 -0.443813 0.766462 -0.706015 18 1 0 -2.623762 -0.001988 1.301210 19 1 0 -0.386978 -1.196881 -1.712905 20 1 0 -0.390561 1.166683 -1.727866 21 1 0 -3.382419 -0.023157 -0.329085 22 8 0 -1.693111 1.140609 -0.138248 23 8 0 -1.678480 -1.161342 -0.114364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338360 0.000000 3 C 2.397034 1.510790 0.000000 4 C 2.879701 2.491532 1.556179 0.000000 5 C 2.488936 2.876376 2.539337 1.555538 0.000000 6 C 1.510789 2.397088 2.587807 2.538852 1.556129 7 H 1.086477 2.144926 3.433895 3.890826 3.337066 8 H 2.144927 1.086460 2.275610 3.340509 3.886772 9 H 3.337584 2.179402 1.093963 2.200497 3.502814 10 H 3.301422 2.783929 2.177975 1.094067 2.199306 11 H 2.772233 3.286100 3.281715 2.199035 1.094090 12 H 2.179360 3.337606 3.681291 3.502688 2.200694 13 H 3.870042 3.443802 2.183073 1.097555 2.199464 14 H 3.443234 3.871766 3.292530 2.199642 1.097489 15 C 3.441981 3.446066 3.446696 4.609378 4.609728 16 C 2.866554 2.479106 1.548800 2.484058 2.933164 17 C 2.480655 2.869194 2.531774 2.926823 2.485174 18 H 3.391556 3.398497 3.815823 5.097562 5.094535 19 H 3.870178 3.436691 2.178737 2.710862 3.326963 20 H 3.437084 3.869458 3.292930 3.311226 2.707571 21 H 4.520626 4.523170 4.367194 5.485254 5.487727 22 O 2.929940 3.418345 3.472684 4.222787 3.776312 23 O 3.405752 2.921932 2.465369 3.775173 4.224000 6 7 8 9 10 6 C 0.000000 7 H 2.275611 0.000000 8 H 3.433933 2.555587 0.000000 9 H 3.681299 4.295741 2.500445 0.000000 10 H 3.289331 4.172589 3.376434 2.508891 0.000000 11 H 2.176506 3.363445 4.154563 4.175509 2.339632 12 H 1.093967 2.500376 4.295741 4.774380 4.184339 13 H 3.284291 4.913350 4.264950 2.532413 1.759601 14 H 2.184590 4.261444 4.913977 4.194682 2.922624 15 C 3.441669 3.977269 3.983414 3.974937 5.491708 16 C 2.532087 3.871846 3.321793 2.177703 3.445264 17 C 1.548758 3.323948 3.875015 3.484799 3.936210 18 H 3.806567 3.674472 3.686026 4.291360 5.844552 19 H 3.298391 4.907755 4.246856 2.503129 3.697016 20 H 2.177825 4.249304 4.907841 4.187023 4.375185 21 H 4.365060 5.029997 5.033737 4.794704 6.422115 22 O 2.465725 3.444977 4.217173 4.306050 5.166845 23 O 3.465970 4.202030 3.436198 2.743327 4.612662 11 12 13 14 15 11 H 0.000000 12 H 2.511824 0.000000 13 H 2.929353 4.186127 0.000000 14 H 1.759807 2.530249 2.335861 0.000000 15 C 5.485921 3.966143 4.991768 5.002363 0.000000 16 C 3.937278 3.484739 2.696442 3.313742 2.323587 17 C 3.445589 2.177409 3.294510 2.705811 2.323400 18 H 5.832632 4.275419 5.647344 5.652486 1.099380 19 H 4.388318 4.192585 2.457325 3.417752 3.050210 20 H 3.697636 2.504813 3.385921 2.462759 3.054663 21 H 6.419993 4.790314 5.715661 5.729989 1.101076 22 O 4.612175 2.739562 4.651147 4.044115 1.412605 23 O 5.159798 4.297778 4.038366 4.667339 1.412335 16 17 18 19 20 16 C 0.000000 17 C 1.550340 0.000000 18 H 3.063254 3.061314 0.000000 19 H 1.098771 2.207209 3.939017 0.000000 20 H 2.207146 1.098723 3.940594 2.363614 0.000000 21 H 3.064477 3.066102 1.798296 3.502178 3.510488 22 O 2.365013 1.422354 2.060019 3.106347 2.055286 23 O 1.422321 2.364504 2.059493 2.055376 3.111563 21 22 23 21 H 0.000000 22 O 2.060226 0.000000 23 O 2.060335 2.302122 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 0.661703 0.662238 1.481248 2 6 0 0.665733 -0.676104 1.475364 3 6 0 0.748885 -1.294487 0.099438 4 6 0 2.035282 -0.772578 -0.603761 5 6 0 2.036127 0.782901 -0.590274 6 6 0 0.744155 1.293290 0.111045 7 1 0 0.597796 1.266701 2.381788 8 1 0 0.604756 -1.288852 2.370471 9 1 0 0.732584 -2.387951 0.128181 10 1 0 2.915117 -1.169767 -0.088869 11 1 0 2.910529 1.169663 -0.058420 12 1 0 0.722928 2.386371 0.149623 13 1 0 2.070495 -1.153692 -1.632420 14 1 0 2.083110 1.182042 -1.611528 15 6 0 -2.444980 0.000032 0.155641 16 6 0 -0.445105 -0.774305 -0.738763 17 6 0 -0.444758 0.776032 -0.736057 18 1 0 -2.655763 0.001748 1.234623 19 1 0 -0.383468 -1.179199 -1.758351 20 1 0 -0.375540 1.184397 -1.753721 21 1 0 -3.392014 -0.002267 -0.406044 22 8 0 -1.699944 1.151600 -0.182390 23 8 0 -1.696654 -1.150514 -0.177436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0581274 1.1516798 1.0442394 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9537701807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004205 0.000204 -0.000751 Ang= -0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585070771 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0092 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 0.000106184 0.000000585 0.000050040 2 6 0.000123844 0.000012794 0.000009245 3 6 -0.000094125 0.000017430 0.000021206 4 6 -0.000046451 -0.000079433 0.000046653 5 6 -0.000058471 0.000079288 0.000019979 6 6 0.000010627 -0.000045139 0.000044420 7 1 -0.000010896 -0.000003449 -0.000000472 8 1 -0.000005366 -0.000000145 -0.000005149 9 1 -0.000001595 -0.000005774 0.000000358 10 1 -0.000022146 -0.000005024 0.000056564 11 1 0.000006485 0.000001515 -0.000020070 12 1 0.000016608 0.000003117 -0.000012854 13 1 0.000018452 -0.000013034 0.000007913 14 1 -0.000058552 0.000016365 -0.000010950 15 6 0.000014081 0.000049548 -0.000036835 16 6 0.000006851 0.000050015 -0.000140805 17 6 0.000144198 0.000075397 -0.000074134 18 1 0.000025903 -0.000017952 0.000008425 19 1 0.000050710 0.000017906 -0.000013360 20 1 -0.000071399 -0.000008514 -0.000001469 21 1 0.000017982 0.000031677 -0.000001501 22 8 -0.000092927 -0.000122578 -0.000004745 23 8 -0.000079999 -0.000054596 0.000057543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144198 RMS 0.000050854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108674 RMS 0.000028745 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00246 0.00176 0.00809 0.01074 0.01359 Eigenvalues --- 0.01954 0.02199 0.02640 0.02766 0.03362 Eigenvalues --- 0.03926 0.04078 0.04111 0.04233 0.04377 Eigenvalues --- 0.04594 0.04970 0.05623 0.06020 0.06441 Eigenvalues --- 0.06828 0.06831 0.07814 0.08270 0.08558 Eigenvalues --- 0.08637 0.08789 0.09638 0.09833 0.10518 Eigenvalues --- 0.10756 0.11104 0.11184 0.11521 0.12403 Eigenvalues --- 0.17149 0.17402 0.19603 0.20305 0.22133 Eigenvalues --- 0.23091 0.24185 0.24567 0.24754 0.26732 Eigenvalues --- 0.27147 0.29921 0.30225 0.31264 0.32396 Eigenvalues --- 0.32909 0.32948 0.33281 0.33505 0.33939 Eigenvalues --- 0.34011 0.34077 0.34311 0.35120 0.35991 Eigenvalues --- 0.36084 0.39764 0.53275 Eigenvectors required to have negative eigenvalues: D64 D67 D62 D65 D63 1 -0.36359 0.36271 -0.33972 0.33934 -0.33713 D66 D81 D78 D82 D79 1 0.33560 0.21939 -0.21708 0.21223 -0.21213 RFO step: Lambda0=4.139292404D-08 Lambda=-3.50385781D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335186 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52913 0.00000 0.00000 -0.00002 -0.00002 2.52912 R2 2.85498 0.00004 0.00000 0.00002 0.00003 2.85500 R3 2.05314 0.00000 0.00000 -0.00003 -0.00003 2.05312 R4 2.85498 0.00001 0.00000 0.00000 0.00000 2.85498 R5 2.05311 0.00000 0.00000 0.00001 0.00001 2.05312 R6 2.94075 -0.00010 0.00000 -0.00017 -0.00017 2.94058 R7 2.06729 0.00001 0.00000 0.00002 0.00002 2.06731 R8 2.92681 0.00004 0.00000 0.00003 0.00003 2.92684 R9 2.93954 0.00006 0.00000 0.00026 0.00026 2.93981 R10 2.06749 0.00001 0.00000 0.00001 0.00001 2.06750 R11 2.07408 0.00000 0.00000 -0.00002 -0.00002 2.07406 R12 2.94066 -0.00011 0.00000 -0.00017 -0.00017 2.94048 R13 2.06753 0.00000 0.00000 -0.00001 -0.00001 2.06752 R14 2.07395 0.00001 0.00000 0.00005 0.00005 2.07400 R15 2.06730 0.00000 0.00000 0.00001 0.00001 2.06731 R16 2.92673 0.00006 0.00000 0.00002 0.00002 2.92675 R17 2.07753 0.00000 0.00000 0.00003 0.00003 2.07755 R18 2.08073 -0.00002 0.00000 -0.00001 -0.00001 2.08073 R19 2.66944 -0.00008 0.00000 -0.00043 -0.00042 2.66901 R20 2.66893 -0.00002 0.00000 0.00017 0.00018 2.66910 R21 2.92972 0.00001 0.00000 0.00001 0.00001 2.92973 R22 2.07638 0.00001 0.00000 -0.00006 -0.00006 2.07632 R23 2.68780 0.00009 0.00000 0.00008 0.00008 2.68787 R24 2.07629 -0.00001 0.00000 0.00004 0.00004 2.07633 R25 2.68786 0.00003 0.00000 0.00019 0.00019 2.68805 A1 1.99713 -0.00001 0.00000 -0.00011 -0.00011 1.99702 A2 2.16538 0.00000 0.00000 0.00007 0.00007 2.16545 A3 2.12064 0.00001 0.00000 0.00003 0.00003 2.12068 A4 1.99706 0.00001 0.00000 0.00010 0.00009 1.99716 A5 2.16541 0.00000 0.00000 -0.00001 -0.00001 2.16540 A6 2.12066 -0.00001 0.00000 -0.00008 -0.00008 2.12058 A7 1.89627 -0.00005 0.00000 -0.00097 -0.00097 1.89530 A8 1.96533 0.00000 0.00000 -0.00003 -0.00003 1.96530 A9 1.88913 0.00009 0.00000 0.00148 0.00148 1.89060 A10 1.93844 0.00001 0.00000 0.00007 0.00007 1.93851 A11 1.85467 -0.00004 0.00000 -0.00044 -0.00045 1.85422 A12 1.91605 -0.00001 0.00000 -0.00010 -0.00010 1.91596 A13 1.90911 0.00001 0.00000 -0.00022 -0.00022 1.90889 A14 1.90748 -0.00002 0.00000 -0.00032 -0.00032 1.90715 A15 1.91089 -0.00002 0.00000 0.00036 0.00036 1.91125 A16 1.93747 0.00001 0.00000 -0.00004 -0.00004 1.93743 A17 1.93407 0.00000 0.00000 0.00002 0.00002 1.93408 A18 1.86421 0.00001 0.00000 0.00022 0.00022 1.86442 A19 1.90862 -0.00001 0.00000 0.00017 0.00017 1.90878 A20 1.93707 0.00000 0.00000 -0.00003 -0.00003 1.93703 A21 1.93438 0.00002 0.00000 0.00007 0.00007 1.93445 A22 1.90552 0.00000 0.00000 0.00025 0.00026 1.90578 A23 1.91308 -0.00002 0.00000 -0.00046 -0.00046 1.91261 A24 1.86458 0.00001 0.00000 0.00000 0.00000 1.86457 A25 1.89342 -0.00003 0.00000 0.00043 0.00043 1.89385 A26 1.96526 -0.00001 0.00000 0.00005 0.00005 1.96532 A27 1.89090 0.00008 0.00000 -0.00041 -0.00041 1.89049 A28 1.93877 0.00001 0.00000 -0.00021 -0.00020 1.93856 A29 1.85594 -0.00004 0.00000 0.00003 0.00003 1.85597 A30 1.91570 0.00000 0.00000 0.00009 0.00010 1.91579 A31 1.91320 0.00002 0.00000 0.00009 0.00009 1.91329 A32 1.91209 0.00000 0.00000 -0.00042 -0.00042 1.91167 A33 1.91168 -0.00003 0.00000 0.00020 0.00020 1.91187 A34 1.91056 -0.00003 0.00000 0.00038 0.00039 1.91095 A35 1.91104 0.00002 0.00000 -0.00034 -0.00034 1.91070 A36 1.90521 0.00002 0.00000 0.00009 0.00009 1.90530 A37 1.91213 -0.00001 0.00000 0.00006 0.00006 1.91219 A38 1.91260 0.00000 0.00000 -0.00068 -0.00068 1.91192 A39 1.95620 -0.00001 0.00000 0.00063 0.00063 1.95683 A40 1.94992 0.00001 0.00000 -0.00011 -0.00011 1.94981 A41 1.83797 0.00001 0.00000 0.00031 0.00031 1.83828 A42 1.89453 0.00000 0.00000 -0.00017 -0.00017 1.89436 A43 1.91252 0.00000 0.00000 -0.00007 -0.00008 1.91244 A44 1.91146 0.00002 0.00000 0.00085 0.00085 1.91231 A45 1.95664 0.00003 0.00000 -0.00085 -0.00084 1.95580 A46 1.94988 0.00001 0.00000 0.00006 0.00006 1.94994 A47 1.83851 -0.00005 0.00000 -0.00034 -0.00035 1.83816 A48 1.89441 -0.00001 0.00000 0.00028 0.00028 1.89470 A49 1.92125 0.00005 0.00000 0.00028 0.00027 1.92153 A50 1.92179 -0.00003 0.00000 -0.00028 -0.00029 1.92150 D1 -0.00223 0.00000 0.00000 0.00150 0.00150 -0.00074 D2 -3.13309 0.00002 0.00000 0.00068 0.00068 -3.13241 D3 3.13168 -0.00003 0.00000 0.00023 0.00023 3.13191 D4 0.00082 -0.00001 0.00000 -0.00059 -0.00059 0.00024 D5 -1.00409 -0.00003 0.00000 -0.00050 -0.00050 -1.00459 D6 3.12592 -0.00001 0.00000 -0.00058 -0.00058 3.12534 D7 1.00378 -0.00006 0.00000 -0.00045 -0.00045 1.00333 D8 2.14496 0.00000 0.00000 0.00073 0.00073 2.14569 D9 -0.00822 0.00002 0.00000 0.00065 0.00065 -0.00756 D10 -2.13035 -0.00003 0.00000 0.00078 0.00078 -2.12957 D11 1.00415 0.00003 0.00000 0.00004 0.00004 1.00418 D12 -3.12419 0.00000 0.00000 -0.00059 -0.00059 -3.12478 D13 -1.00279 0.00005 0.00000 0.00029 0.00029 -1.00250 D14 -2.14787 0.00000 0.00000 0.00083 0.00083 -2.14705 D15 0.00698 -0.00002 0.00000 0.00020 0.00020 0.00718 D16 2.12838 0.00003 0.00000 0.00108 0.00108 2.12946 D17 -0.94533 -0.00005 0.00000 -0.00341 -0.00341 -0.94874 D18 1.17912 -0.00004 0.00000 -0.00380 -0.00380 1.17532 D19 -3.06775 -0.00004 0.00000 -0.00352 -0.00352 -3.07127 D20 -3.11620 -0.00001 0.00000 -0.00275 -0.00275 -3.11895 D21 -0.99175 0.00000 0.00000 -0.00314 -0.00314 -0.99489 D22 1.04456 -0.00001 0.00000 -0.00286 -0.00285 1.04171 D23 1.08391 0.00001 0.00000 -0.00240 -0.00240 1.08151 D24 -3.07482 0.00002 0.00000 -0.00279 -0.00279 -3.07761 D25 -1.03851 0.00002 0.00000 -0.00251 -0.00251 -1.04101 D26 0.95676 -0.00006 0.00000 -0.00441 -0.00441 0.95235 D27 3.10187 -0.00005 0.00000 -0.00495 -0.00495 3.09692 D28 -1.07685 -0.00005 0.00000 -0.00521 -0.00521 -1.08206 D29 -1.07729 -0.00002 0.00000 -0.00378 -0.00378 -1.08106 D30 1.06782 -0.00002 0.00000 -0.00432 -0.00432 1.06351 D31 -3.11090 -0.00002 0.00000 -0.00458 -0.00457 -3.11547 D32 3.10826 -0.00001 0.00000 -0.00355 -0.00355 3.10471 D33 -1.02982 0.00000 0.00000 -0.00409 -0.00409 -1.03391 D34 1.07464 0.00000 0.00000 -0.00435 -0.00435 1.07030 D35 -0.00848 0.00003 0.00000 0.00449 0.00449 -0.00398 D36 2.09480 0.00002 0.00000 0.00490 0.00490 2.09970 D37 -2.11945 0.00003 0.00000 0.00492 0.00492 -2.11454 D38 -2.11476 0.00003 0.00000 0.00507 0.00507 -2.10970 D39 -0.01149 0.00002 0.00000 0.00547 0.00547 -0.00601 D40 2.05745 0.00004 0.00000 0.00549 0.00549 2.06294 D41 2.09990 0.00001 0.00000 0.00481 0.00481 2.10471 D42 -2.08001 0.00000 0.00000 0.00521 0.00521 -2.07480 D43 -0.01108 0.00002 0.00000 0.00523 0.00523 -0.00585 D44 0.95762 0.00001 0.00000 -0.00296 -0.00296 0.95466 D45 3.12665 -0.00001 0.00000 -0.00274 -0.00274 3.12391 D46 -1.07294 -0.00004 0.00000 -0.00272 -0.00272 -1.07565 D47 -1.16481 0.00002 0.00000 -0.00319 -0.00319 -1.16799 D48 1.00422 0.00000 0.00000 -0.00296 -0.00296 1.00126 D49 3.08782 -0.00003 0.00000 -0.00294 -0.00294 3.08488 D50 3.08149 0.00002 0.00000 -0.00306 -0.00307 3.07843 D51 -1.03267 0.00000 0.00000 -0.00284 -0.00284 -1.03550 D52 1.05093 -0.00003 0.00000 -0.00282 -0.00282 1.04812 D53 -0.94813 0.00004 0.00000 -0.00374 -0.00374 -0.95187 D54 -3.09270 0.00002 0.00000 -0.00433 -0.00433 -3.09703 D55 1.08665 0.00000 0.00000 -0.00471 -0.00472 1.08193 D56 1.08412 0.00002 0.00000 -0.00343 -0.00343 1.08070 D57 -1.06045 0.00000 0.00000 -0.00401 -0.00401 -1.06446 D58 3.11891 -0.00002 0.00000 -0.00440 -0.00441 3.11450 D59 -3.10047 0.00000 0.00000 -0.00360 -0.00360 -3.10407 D60 1.03814 -0.00002 0.00000 -0.00419 -0.00419 1.03395 D61 -1.06569 -0.00004 0.00000 -0.00458 -0.00458 -1.07027 D62 2.08686 -0.00003 0.00000 0.00396 0.00396 2.09082 D63 -2.09793 -0.00002 0.00000 0.00405 0.00405 -2.09388 D64 -0.00639 0.00000 0.00000 0.00392 0.00392 -0.00246 D65 -2.09202 0.00000 0.00000 0.00181 0.00181 -2.09021 D66 2.09272 -0.00002 0.00000 0.00179 0.00179 2.09451 D67 0.00148 -0.00001 0.00000 0.00147 0.00147 0.00294 D68 -0.00607 0.00001 0.00000 0.00560 0.00560 -0.00046 D69 2.11556 0.00004 0.00000 0.00667 0.00667 2.12223 D70 -2.11408 0.00000 0.00000 0.00684 0.00684 -2.10724 D71 -2.12890 0.00001 0.00000 0.00649 0.00649 -2.12241 D72 -0.00727 0.00004 0.00000 0.00756 0.00756 0.00029 D73 2.04627 0.00000 0.00000 0.00773 0.00773 2.05400 D74 2.10091 0.00000 0.00000 0.00656 0.00656 2.10748 D75 -2.06064 0.00003 0.00000 0.00763 0.00763 -2.05301 D76 -0.00710 -0.00001 0.00000 0.00780 0.00780 0.00070 D77 2.08132 0.00000 0.00000 -0.00510 -0.00510 2.07622 D78 0.00350 0.00001 0.00000 -0.00570 -0.00570 -0.00220 D79 -2.08696 -0.00001 0.00000 -0.00566 -0.00566 -2.09261 D80 -2.07063 0.00002 0.00000 -0.00642 -0.00642 -2.07705 D81 0.00823 0.00001 0.00000 -0.00718 -0.00718 0.00105 D82 2.09888 -0.00001 0.00000 -0.00715 -0.00715 2.09173 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.016456 0.001800 NO RMS Displacement 0.003352 0.001200 NO Predicted change in Energy=-1.731443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695511 0.677649 1.496837 2 6 0 0.703562 -0.660666 1.502274 3 6 0 0.769902 -1.290659 0.130706 4 6 0 2.045322 -0.770294 -0.593130 5 6 0 2.038302 0.785364 -0.596415 6 6 0 0.755351 1.297055 0.120146 7 1 0 0.642203 1.289644 2.392951 8 1 0 0.657364 -1.265915 2.403353 9 1 0 0.757932 -2.383890 0.169127 10 1 0 2.932871 -1.157412 -0.083826 11 1 0 2.919382 1.182227 -0.083365 12 1 0 0.730777 2.390358 0.149532 13 1 0 2.070811 -1.162359 -1.617940 14 1 0 2.066260 1.173704 -1.622546 15 6 0 -2.428139 -0.013963 0.218903 16 6 0 -0.436036 -0.782171 -0.697533 17 6 0 -0.444438 0.768136 -0.704135 18 1 0 -2.625096 -0.010696 1.300506 19 1 0 -0.382284 -1.192762 -1.715255 20 1 0 -0.395393 1.170741 -1.725283 21 1 0 -3.382219 -0.021287 -0.330679 22 8 0 -1.691941 1.139631 -0.130460 23 8 0 -1.679745 -1.162410 -0.121580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338350 0.000000 3 C 2.397099 1.510791 0.000000 4 C 2.878626 2.490593 1.556089 0.000000 5 C 2.489255 2.876982 2.539176 1.555678 0.000000 6 C 1.510802 2.397005 2.587777 2.539039 1.556036 7 H 1.086463 2.144943 3.433952 3.889571 3.337619 8 H 2.144916 1.086464 2.275566 3.339307 3.887588 9 H 3.337623 2.179389 1.093971 2.200477 3.502795 10 H 3.297230 2.780699 2.177662 1.094072 2.199405 11 H 2.774390 3.289432 3.283482 2.199132 1.094085 12 H 2.179414 3.337574 3.681273 3.502756 2.200469 13 H 3.870260 3.443370 2.183252 1.097543 2.199590 14 H 3.443192 3.871222 3.290521 2.199834 1.097513 15 C 3.445088 3.445696 3.444590 4.609044 4.610072 16 C 2.868228 2.480443 1.548815 2.483582 2.930826 17 C 2.480312 2.868383 2.531841 2.928821 2.485135 18 H 3.396880 3.397519 3.812185 5.096631 5.096989 19 H 3.870092 3.437248 2.178231 2.707566 3.320244 20 H 3.437334 3.870256 3.295618 3.317601 2.710300 21 H 4.522853 4.523508 4.366267 5.485261 5.486651 22 O 2.925995 3.412525 3.469177 4.222441 3.775888 23 O 3.412760 2.927252 2.465942 3.775213 4.224116 6 7 8 9 10 6 C 0.000000 7 H 2.275632 0.000000 8 H 3.433868 2.555625 0.000000 9 H 3.681272 4.295770 2.500349 0.000000 10 H 3.287493 4.167693 3.372798 2.509699 0.000000 11 H 2.176610 3.365891 4.158592 4.177656 2.339678 12 H 1.093973 2.500469 4.295745 4.774365 4.182146 13 H 3.286350 4.913297 4.263725 2.531679 1.759737 14 H 2.184187 4.262112 4.913715 4.192647 2.924514 15 C 3.444290 3.981568 3.982403 3.971157 5.489950 16 C 2.532032 3.873773 3.323406 2.177651 3.444848 17 C 1.548770 3.323357 3.873991 3.484759 3.936843 18 H 3.811940 3.682331 3.683257 4.284501 5.841432 19 H 3.295770 4.908082 4.248428 2.503952 3.695005 20 H 2.178480 4.248600 4.908281 4.189791 4.380869 21 H 4.365862 5.033157 5.034109 4.792969 6.421221 22 O 2.465121 3.440688 4.210236 4.301957 5.164055 23 O 3.469451 4.210330 3.442103 2.742042 4.612773 11 12 13 14 15 11 H 0.000000 12 H 2.510740 0.000000 13 H 2.927811 4.188251 0.000000 14 H 1.759821 2.530617 2.336073 0.000000 15 C 5.488007 3.970431 4.993332 5.000111 0.000000 16 C 3.936355 3.484812 2.697402 3.307958 2.323462 17 C 3.445593 2.177494 3.299747 2.703991 2.323521 18 H 5.837756 4.283886 5.647584 5.652951 1.099394 19 H 4.382309 4.189878 2.455214 3.406483 3.052221 20 H 3.699156 2.504128 3.396622 2.463797 3.052121 21 H 6.420263 4.792010 5.717921 5.725630 1.101072 22 O 4.611760 2.740852 4.655111 4.043706 1.412381 23 O 5.162436 4.301892 4.038040 4.662926 1.412428 16 17 18 19 20 16 C 0.000000 17 C 1.550344 0.000000 18 H 3.062567 3.062749 0.000000 19 H 1.098740 2.207112 3.939834 0.000000 20 H 2.207212 1.098745 3.939895 2.363560 0.000000 21 H 3.064885 3.064835 1.798363 3.505568 3.505279 22 O 2.364782 1.422454 2.059537 3.109153 2.055594 23 O 1.422362 2.364817 2.059724 2.055267 3.108860 21 22 23 21 H 0.000000 22 O 2.060305 0.000000 23 O 2.060170 2.302090 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 0.664634 0.671089 1.477463 2 6 0 0.665070 -0.667260 1.479263 3 6 0 0.746382 -1.293883 0.106957 4 6 0 2.034375 -0.778791 -0.598144 5 6 0 2.036165 0.776886 -0.597170 6 6 0 0.746555 1.293892 0.103444 7 1 0 0.602675 1.280934 2.374487 8 1 0 0.603294 -1.274688 2.377938 9 1 0 0.727735 -2.387129 0.142153 10 1 0 2.912768 -1.172322 -0.077997 11 1 0 2.912456 1.167346 -0.071169 12 1 0 0.727746 2.387232 0.135557 13 1 0 2.071496 -1.168202 -1.623611 14 1 0 2.080170 1.167853 -1.621739 15 6 0 -2.445315 0.000687 0.155567 16 6 0 -0.445374 -0.776310 -0.736053 17 6 0 -0.444951 0.774032 -0.738427 18 1 0 -2.656843 0.002126 1.234419 19 1 0 -0.380193 -1.184426 -1.754101 20 1 0 -0.379848 1.179131 -1.757690 21 1 0 -3.391910 0.000270 -0.406856 22 8 0 -1.697976 1.151033 -0.180599 23 8 0 -1.698872 -1.151055 -0.178000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580196 1.1515760 1.0441725 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9411648819 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002419 -0.000146 0.000428 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585072765 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0092 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 0.000035849 -0.000008962 0.000008175 2 6 0.000038883 -0.000007007 0.000002442 3 6 -0.000027606 0.000010554 -0.000012609 4 6 -0.000013357 -0.000024148 0.000011048 5 6 -0.000015157 0.000028354 0.000005864 6 6 -0.000004109 -0.000012727 0.000031168 7 1 -0.000000999 -0.000000756 0.000000631 8 1 0.000002383 -0.000000365 -0.000000701 9 1 -0.000003082 -0.000001535 -0.000008215 10 1 -0.000012719 0.000005705 0.000033928 11 1 0.000008127 0.000006923 -0.000022092 12 1 0.000005736 0.000000633 0.000003466 13 1 0.000022875 -0.000010451 0.000005142 14 1 -0.000033000 -0.000000755 -0.000005446 15 6 -0.000016750 -0.000014054 -0.000003980 16 6 0.000013258 -0.000000487 -0.000052178 17 6 0.000041532 0.000010371 0.000003383 18 1 0.000009356 -0.000007723 -0.000005580 19 1 0.000004138 0.000002688 -0.000004091 20 1 -0.000006010 -0.000004266 0.000000767 21 1 0.000000944 0.000006508 0.000002051 22 8 -0.000031646 -0.000006429 -0.000036067 23 8 -0.000018643 0.000027928 0.000042892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052178 RMS 0.000017800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029865 RMS 0.000010434 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 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00243 0.00162 0.00582 0.01052 0.01359 Eigenvalues --- 0.01953 0.02197 0.02622 0.02754 0.03360 Eigenvalues --- 0.03923 0.04078 0.04099 0.04216 0.04375 Eigenvalues --- 0.04580 0.04970 0.05620 0.06011 0.06394 Eigenvalues --- 0.06827 0.06831 0.07811 0.08162 0.08552 Eigenvalues --- 0.08637 0.08791 0.09634 0.09832 0.10513 Eigenvalues --- 0.10758 0.11100 0.11183 0.11521 0.12402 Eigenvalues --- 0.17111 0.17399 0.19603 0.20300 0.22133 Eigenvalues --- 0.23041 0.24163 0.24565 0.24693 0.26729 Eigenvalues --- 0.27144 0.29905 0.30225 0.31260 0.32391 Eigenvalues --- 0.32908 0.32946 0.33281 0.33502 0.33939 Eigenvalues --- 0.34011 0.34077 0.34310 0.35090 0.35990 Eigenvalues --- 0.36084 0.39723 0.53275 Eigenvectors required to have negative eigenvalues: D67 D64 D65 D66 D62 1 0.36461 -0.36160 0.34118 0.33771 -0.33703 D63 D78 D79 D77 D81 1 -0.33458 -0.22178 -0.21639 -0.21598 0.21459 RFO step: Lambda0=1.015697116D-10 Lambda=-7.17695979D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105979 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52912 0.00000 0.00000 0.00000 0.00000 2.52911 R2 2.85500 0.00001 0.00000 -0.00001 -0.00001 2.85499 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R4 2.85498 0.00000 0.00000 0.00000 0.00000 2.85498 R5 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R6 2.94058 -0.00003 0.00000 -0.00004 -0.00004 2.94054 R7 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R8 2.92684 0.00001 0.00000 -0.00002 -0.00002 2.92681 R9 2.93981 0.00002 0.00000 0.00007 0.00007 2.93987 R10 2.06750 0.00000 0.00000 0.00001 0.00001 2.06750 R11 2.07406 0.00000 0.00000 -0.00002 -0.00002 2.07404 R12 2.94048 -0.00003 0.00000 0.00001 0.00001 2.94049 R13 2.06752 0.00000 0.00000 -0.00001 -0.00001 2.06752 R14 2.07400 0.00000 0.00000 0.00002 0.00002 2.07402 R15 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R16 2.92675 0.00002 0.00000 0.00001 0.00001 2.92676 R17 2.07755 -0.00001 0.00000 0.00000 0.00000 2.07756 R18 2.08073 0.00000 0.00000 -0.00001 -0.00001 2.08072 R19 2.66901 0.00000 0.00000 -0.00002 -0.00002 2.66900 R20 2.66910 -0.00002 0.00000 -0.00001 -0.00001 2.66909 R21 2.92973 0.00000 0.00000 -0.00001 -0.00001 2.92971 R22 2.07632 0.00000 0.00000 -0.00001 -0.00001 2.07631 R23 2.68787 0.00003 0.00000 0.00007 0.00007 2.68794 R24 2.07633 0.00000 0.00000 0.00000 0.00000 2.07633 R25 2.68805 0.00002 0.00000 -0.00002 -0.00002 2.68803 A1 1.99702 0.00000 0.00000 0.00003 0.00003 1.99706 A2 2.16545 0.00000 0.00000 -0.00001 -0.00001 2.16544 A3 2.12068 0.00000 0.00000 -0.00003 -0.00003 2.12065 A4 1.99716 0.00000 0.00000 -0.00003 -0.00003 1.99712 A5 2.16540 0.00000 0.00000 0.00002 0.00002 2.16542 A6 2.12058 0.00000 0.00000 0.00002 0.00002 2.12061 A7 1.89530 -0.00002 0.00000 -0.00053 -0.00053 1.89477 A8 1.96530 0.00000 0.00000 0.00001 0.00001 1.96531 A9 1.89060 0.00003 0.00000 0.00021 0.00021 1.89082 A10 1.93851 0.00000 0.00000 0.00001 0.00001 1.93853 A11 1.85422 -0.00001 0.00000 0.00037 0.00037 1.85459 A12 1.91596 0.00000 0.00000 -0.00006 -0.00006 1.91590 A13 1.90889 0.00000 0.00000 -0.00006 -0.00006 1.90883 A14 1.90715 -0.00001 0.00000 -0.00040 -0.00040 1.90675 A15 1.91125 0.00000 0.00000 0.00040 0.00040 1.91165 A16 1.93743 0.00000 0.00000 -0.00013 -0.00013 1.93730 A17 1.93408 0.00000 0.00000 0.00012 0.00012 1.93420 A18 1.86442 0.00000 0.00000 0.00008 0.00008 1.86450 A19 1.90878 0.00000 0.00000 0.00004 0.00004 1.90882 A20 1.93703 0.00000 0.00000 0.00010 0.00010 1.93714 A21 1.93445 0.00001 0.00000 -0.00009 -0.00009 1.93436 A22 1.90578 0.00000 0.00000 0.00038 0.00038 1.90616 A23 1.91261 -0.00001 0.00000 -0.00041 -0.00041 1.91221 A24 1.86457 0.00000 0.00000 -0.00002 -0.00002 1.86455 A25 1.89385 -0.00001 0.00000 0.00036 0.00036 1.89421 A26 1.96532 0.00000 0.00000 0.00000 0.00000 1.96532 A27 1.89049 0.00003 0.00000 0.00009 0.00009 1.89058 A28 1.93856 0.00000 0.00000 -0.00004 -0.00004 1.93853 A29 1.85597 -0.00002 0.00000 -0.00050 -0.00050 1.85548 A30 1.91579 0.00000 0.00000 0.00005 0.00005 1.91585 A31 1.91329 0.00000 0.00000 0.00002 0.00002 1.91331 A32 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A33 1.91187 -0.00001 0.00000 -0.00001 -0.00001 1.91186 A34 1.91095 0.00000 0.00000 -0.00001 -0.00001 1.91094 A35 1.91070 0.00001 0.00000 0.00001 0.00001 1.91071 A36 1.90530 -0.00001 0.00000 -0.00001 -0.00001 1.90529 A37 1.91219 0.00000 0.00000 0.00008 0.00008 1.91226 A38 1.91192 -0.00001 0.00000 0.00003 0.00003 1.91195 A39 1.95683 0.00001 0.00000 -0.00013 -0.00013 1.95671 A40 1.94981 0.00001 0.00000 0.00001 0.00001 1.94982 A41 1.83828 -0.00001 0.00000 -0.00002 -0.00002 1.83827 A42 1.89436 0.00000 0.00000 0.00002 0.00002 1.89438 A43 1.91244 0.00000 0.00000 -0.00008 -0.00008 1.91236 A44 1.91231 0.00000 0.00000 -0.00006 -0.00006 1.91225 A45 1.95580 0.00002 0.00000 0.00022 0.00022 1.95602 A46 1.94994 0.00000 0.00000 -0.00003 -0.00003 1.94991 A47 1.83816 -0.00001 0.00000 0.00000 0.00000 1.83817 A48 1.89470 -0.00001 0.00000 -0.00005 -0.00005 1.89465 A49 1.92153 0.00001 0.00000 0.00002 0.00002 1.92155 A50 1.92150 0.00002 0.00000 0.00000 0.00000 1.92150 D1 -0.00074 0.00000 0.00000 0.00054 0.00054 -0.00020 D2 -3.13241 0.00001 0.00000 0.00010 0.00010 -3.13231 D3 3.13191 -0.00001 0.00000 0.00026 0.00026 3.13217 D4 0.00024 0.00000 0.00000 -0.00018 -0.00018 0.00006 D5 -1.00459 -0.00001 0.00000 0.00000 0.00000 -1.00459 D6 3.12534 0.00000 0.00000 -0.00021 -0.00021 3.12513 D7 1.00333 -0.00002 0.00000 -0.00034 -0.00034 1.00299 D8 2.14569 0.00000 0.00000 0.00027 0.00027 2.14597 D9 -0.00756 0.00001 0.00000 0.00006 0.00006 -0.00751 D10 -2.12957 -0.00001 0.00000 -0.00007 -0.00007 -2.12964 D11 1.00418 0.00001 0.00000 0.00016 0.00016 1.00434 D12 -3.12478 0.00000 0.00000 -0.00019 -0.00019 -3.12497 D13 -1.00250 0.00002 0.00000 -0.00011 -0.00011 -1.00261 D14 -2.14705 0.00001 0.00000 0.00058 0.00058 -2.14646 D15 0.00718 -0.00001 0.00000 0.00023 0.00023 0.00741 D16 2.12946 0.00001 0.00000 0.00031 0.00031 2.12977 D17 -0.94874 -0.00002 0.00000 -0.00193 -0.00193 -0.95067 D18 1.17532 -0.00002 0.00000 -0.00238 -0.00238 1.17294 D19 -3.07127 -0.00002 0.00000 -0.00229 -0.00229 -3.07356 D20 -3.11895 -0.00001 0.00000 -0.00159 -0.00159 -3.12054 D21 -0.99489 0.00000 0.00000 -0.00204 -0.00204 -0.99692 D22 1.04171 -0.00001 0.00000 -0.00195 -0.00195 1.03976 D23 1.08151 0.00000 0.00000 -0.00175 -0.00175 1.07976 D24 -3.07761 0.00000 0.00000 -0.00220 -0.00220 -3.07981 D25 -1.04101 0.00000 0.00000 -0.00211 -0.00211 -1.04313 D26 0.95235 -0.00002 0.00000 -0.00062 -0.00062 0.95172 D27 3.09692 -0.00001 0.00000 -0.00054 -0.00054 3.09638 D28 -1.08206 -0.00001 0.00000 -0.00058 -0.00058 -1.08264 D29 -1.08106 -0.00001 0.00000 -0.00030 -0.00030 -1.08137 D30 1.06351 0.00000 0.00000 -0.00022 -0.00022 1.06329 D31 -3.11547 0.00000 0.00000 -0.00026 -0.00026 -3.11573 D32 3.10471 0.00000 0.00000 -0.00051 -0.00051 3.10420 D33 -1.03391 0.00000 0.00000 -0.00042 -0.00042 -1.03433 D34 1.07030 0.00001 0.00000 -0.00046 -0.00046 1.06984 D35 -0.00398 0.00001 0.00000 0.00253 0.00253 -0.00146 D36 2.09970 0.00001 0.00000 0.00310 0.00310 2.10279 D37 -2.11454 0.00002 0.00000 0.00307 0.00307 -2.11147 D38 -2.10970 0.00002 0.00000 0.00315 0.00315 -2.10655 D39 -0.00601 0.00002 0.00000 0.00372 0.00372 -0.00230 D40 2.06294 0.00002 0.00000 0.00369 0.00369 2.06663 D41 2.10471 0.00001 0.00000 0.00306 0.00306 2.10777 D42 -2.07480 0.00001 0.00000 0.00363 0.00363 -2.07117 D43 -0.00585 0.00001 0.00000 0.00360 0.00360 -0.00224 D44 0.95466 0.00000 0.00000 -0.00180 -0.00180 0.95286 D45 3.12391 -0.00001 0.00000 -0.00157 -0.00157 3.12234 D46 -1.07565 -0.00002 0.00000 -0.00183 -0.00183 -1.07748 D47 -1.16799 0.00000 0.00000 -0.00219 -0.00219 -1.17018 D48 1.00126 0.00000 0.00000 -0.00196 -0.00196 0.99930 D49 3.08488 -0.00002 0.00000 -0.00222 -0.00222 3.08266 D50 3.07843 0.00000 0.00000 -0.00215 -0.00215 3.07628 D51 -1.03550 0.00000 0.00000 -0.00192 -0.00192 -1.03742 D52 1.04812 -0.00001 0.00000 -0.00218 -0.00218 1.04594 D53 -0.95187 0.00002 0.00000 -0.00042 -0.00042 -0.95229 D54 -3.09703 0.00001 0.00000 -0.00029 -0.00029 -3.09732 D55 1.08193 0.00002 0.00000 -0.00033 -0.00033 1.08160 D56 1.08070 0.00001 0.00000 -0.00020 -0.00021 1.08049 D57 -1.06446 0.00001 0.00000 -0.00008 -0.00008 -1.06454 D58 3.11450 0.00001 0.00000 -0.00012 -0.00012 3.11438 D59 -3.10407 0.00000 0.00000 -0.00051 -0.00051 -3.10458 D60 1.03395 0.00000 0.00000 -0.00038 -0.00038 1.03357 D61 -1.07027 0.00000 0.00000 -0.00042 -0.00042 -1.07069 D62 2.09082 -0.00001 0.00000 -0.00011 -0.00011 2.09071 D63 -2.09388 -0.00001 0.00000 -0.00010 -0.00010 -2.09398 D64 -0.00246 0.00000 0.00000 -0.00009 -0.00009 -0.00256 D65 -2.09021 0.00000 0.00000 0.00042 0.00042 -2.08979 D66 2.09451 -0.00001 0.00000 0.00040 0.00040 2.09491 D67 0.00294 -0.00001 0.00000 0.00040 0.00040 0.00335 D68 -0.00046 0.00000 0.00000 0.00079 0.00079 0.00033 D69 2.12223 0.00000 0.00000 0.00064 0.00064 2.12288 D70 -2.10724 -0.00001 0.00000 0.00057 0.00057 -2.10667 D71 -2.12241 0.00000 0.00000 0.00069 0.00069 -2.12171 D72 0.00029 0.00001 0.00000 0.00054 0.00054 0.00084 D73 2.05400 -0.00001 0.00000 0.00047 0.00047 2.05447 D74 2.10748 0.00000 0.00000 0.00067 0.00067 2.10815 D75 -2.05301 0.00000 0.00000 0.00052 0.00052 -2.05249 D76 0.00070 -0.00001 0.00000 0.00045 0.00045 0.00115 D77 2.07622 0.00001 0.00000 -0.00051 -0.00051 2.07571 D78 -0.00220 0.00001 0.00000 -0.00052 -0.00052 -0.00272 D79 -2.09261 0.00001 0.00000 -0.00054 -0.00054 -2.09315 D80 -2.07705 0.00001 0.00000 -0.00025 -0.00025 -2.07730 D81 0.00105 0.00001 0.00000 -0.00022 -0.00022 0.00083 D82 2.09173 0.00000 0.00000 -0.00028 -0.00028 2.09145 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005609 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-3.587930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695947 0.677419 1.497008 2 6 0 0.703345 -0.660900 1.502209 3 6 0 0.769574 -1.290637 0.130517 4 6 0 2.045645 -0.770473 -0.592265 5 6 0 2.037832 0.785212 -0.597206 6 6 0 0.755546 1.297077 0.120428 7 1 0 0.643042 1.289275 2.393240 8 1 0 0.657115 -1.266298 2.403186 9 1 0 0.757263 -2.383874 0.168700 10 1 0 2.932478 -1.156465 -0.080858 11 1 0 2.919614 1.183171 -0.086222 12 1 0 0.731303 2.390382 0.150040 13 1 0 2.073173 -1.163725 -1.616559 14 1 0 2.063739 1.172373 -1.623847 15 6 0 -2.428186 -0.014116 0.218808 16 6 0 -0.435980 -0.781699 -0.697982 17 6 0 -0.444508 0.768604 -0.703766 18 1 0 -2.624990 -0.011670 1.300442 19 1 0 -0.381822 -1.191757 -1.715892 20 1 0 -0.395677 1.171717 -1.724724 21 1 0 -3.382330 -0.020960 -0.330658 22 8 0 -1.691972 1.139697 -0.129766 23 8 0 -1.679892 -1.162332 -0.122643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338349 0.000000 3 C 2.397073 1.510793 0.000000 4 C 2.878044 2.490100 1.556066 0.000000 5 C 2.489579 2.877436 2.539135 1.555713 0.000000 6 C 1.510795 2.397023 2.587772 2.539105 1.556040 7 H 1.086462 2.144937 3.433930 3.888843 3.338006 8 H 2.144924 1.086464 2.275580 3.338651 3.888113 9 H 3.337615 2.179402 1.093973 2.200468 3.502795 10 H 3.294672 2.778618 2.177346 1.094075 2.199345 11 H 2.776165 3.291740 3.284718 2.199233 1.094082 12 H 2.179407 3.337583 3.681269 3.502787 2.200446 13 H 3.870512 3.443251 2.183519 1.097535 2.199701 14 H 3.443192 3.870890 3.289236 2.199805 1.097523 15 C 3.445609 3.445567 3.444266 4.609238 4.609785 16 C 2.868496 2.480624 1.548802 2.483901 2.930036 17 C 2.480395 2.868339 2.531895 2.929514 2.484682 18 H 3.397367 3.397061 3.811501 5.096366 5.096861 19 H 3.870158 3.437378 2.178236 2.707880 3.318823 20 H 3.437373 3.870327 3.295894 3.318828 2.709732 21 H 4.523322 4.523457 4.366127 5.485720 5.486266 22 O 2.926133 3.412189 3.468930 4.222847 3.775658 23 O 3.413585 2.927695 2.465854 3.775411 4.223696 6 7 8 9 10 6 C 0.000000 7 H 2.275609 0.000000 8 H 3.433885 2.555631 0.000000 9 H 3.681268 4.295771 2.500387 0.000000 10 H 3.286247 4.164652 3.370433 2.510054 0.000000 11 H 2.176894 3.367754 4.161244 4.179061 2.339678 12 H 1.093974 2.500434 4.295750 4.774362 4.180743 13 H 3.287676 4.913347 4.263109 2.531311 1.759783 14 H 2.183899 4.262515 4.913523 4.191300 2.925579 15 C 3.444569 3.982389 3.982279 3.970560 5.489215 16 C 2.531964 3.874130 3.323694 2.177597 3.444968 17 C 1.548776 3.323448 3.873957 3.484762 3.936743 18 H 3.812253 3.683300 3.682709 4.283436 5.839862 19 H 3.295447 4.908241 4.248735 2.504065 3.695831 20 H 2.178443 4.248575 4.908353 4.190054 4.381706 21 H 4.366087 5.033881 5.034072 4.792593 6.420948 22 O 2.465301 3.440963 4.209854 4.301556 5.163361 23 O 3.469746 4.211421 3.442706 2.741673 4.612563 11 12 13 14 15 11 H 0.000000 12 H 2.510355 0.000000 13 H 2.926827 4.189649 0.000000 14 H 1.759810 2.530930 2.336128 0.000000 15 C 5.488670 3.970983 4.995238 4.998051 0.000000 16 C 3.936366 3.484794 2.699181 3.305180 2.323483 17 C 3.445366 2.177540 3.302394 2.702014 2.323525 18 H 5.838930 4.284620 5.648793 5.651336 1.099395 19 H 4.381276 4.189566 2.457164 3.402697 3.052459 20 H 3.698104 2.503990 3.400178 2.461483 3.051985 21 H 6.420606 4.792454 5.720312 5.723290 1.101068 22 O 4.611996 2.741307 4.657534 4.042117 1.412373 23 O 5.163155 4.302324 4.039466 4.660390 1.412421 16 17 18 19 20 16 C 0.000000 17 C 1.550337 0.000000 18 H 3.062418 3.062707 0.000000 19 H 1.098735 2.207112 3.939882 0.000000 20 H 2.207183 1.098745 3.939781 2.363531 0.000000 21 H 3.065066 3.064869 1.798370 3.506093 3.505139 22 O 2.364772 1.422446 2.059530 3.109335 2.055553 23 O 1.422397 2.364823 2.059709 2.055309 3.108643 21 22 23 21 H 0.000000 22 O 2.060289 0.000000 23 O 2.060169 2.302072 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 0.665201 0.670971 1.477556 2 6 0 0.665062 -0.667377 1.479195 3 6 0 0.746161 -1.293824 0.106795 4 6 0 2.034690 -0.778913 -0.597407 5 6 0 2.035623 0.776799 -0.598197 6 6 0 0.746707 1.293945 0.103597 7 1 0 0.603700 1.280729 2.374670 8 1 0 0.603379 -1.274900 2.377813 9 1 0 0.727240 -2.387073 0.141819 10 1 0 2.912420 -1.171238 -0.075227 11 1 0 2.912682 1.168439 -0.074363 12 1 0 0.728169 2.387286 0.135873 13 1 0 2.073754 -1.169587 -1.622313 14 1 0 2.077452 1.166538 -1.623336 15 6 0 -2.445323 0.000394 0.155745 16 6 0 -0.445319 -0.775923 -0.736380 17 6 0 -0.445119 0.774413 -0.738036 18 1 0 -2.656595 0.001067 1.234649 19 1 0 -0.379807 -1.183568 -1.754590 20 1 0 -0.380355 1.179961 -1.757142 21 1 0 -3.392039 0.000369 -0.406466 22 8 0 -1.698076 1.150977 -0.179781 23 8 0 -1.698937 -1.151094 -0.178794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0579737 1.1515469 1.0441612 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9375271218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000041 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585073278 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0092 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 0.000021766 -0.000004755 0.000004323 2 6 0.000022374 -0.000005289 0.000000542 3 6 -0.000012582 0.000007301 -0.000007765 4 6 -0.000006683 -0.000012106 0.000007323 5 6 -0.000008464 0.000015213 0.000001673 6 6 -0.000003294 -0.000006690 0.000015872 7 1 -0.000000978 -0.000000301 0.000000445 8 1 0.000000754 -0.000000187 -0.000000214 9 1 -0.000000776 -0.000000783 -0.000004531 10 1 -0.000005482 0.000002149 0.000015248 11 1 0.000003020 0.000003121 -0.000009225 12 1 0.000002147 0.000000295 0.000001908 13 1 0.000009552 -0.000005032 0.000002517 14 1 -0.000014270 0.000000424 -0.000002301 15 6 -0.000010869 -0.000011771 0.000004156 16 6 0.000010265 -0.000004476 -0.000025630 17 6 0.000022767 0.000002992 0.000005520 18 1 0.000005551 -0.000004120 -0.000004677 19 1 -0.000000406 -0.000000325 -0.000001619 20 1 -0.000001473 -0.000002158 0.000000844 21 1 0.000000011 0.000002802 0.000001775 22 8 -0.000021155 0.000001262 -0.000026864 23 8 -0.000011776 0.000022432 0.000020679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026864 RMS 0.000009967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016364 RMS 0.000005897 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00242 0.00161 0.00341 0.01045 0.01359 Eigenvalues --- 0.01953 0.02196 0.02611 0.02746 0.03360 Eigenvalues --- 0.03921 0.04076 0.04088 0.04203 0.04375 Eigenvalues --- 0.04571 0.04970 0.05618 0.06003 0.06351 Eigenvalues --- 0.06827 0.06831 0.07805 0.08082 0.08549 Eigenvalues --- 0.08637 0.08792 0.09631 0.09832 0.10511 Eigenvalues --- 0.10755 0.11097 0.11182 0.11521 0.12402 Eigenvalues --- 0.17070 0.17396 0.19602 0.20291 0.22131 Eigenvalues --- 0.22993 0.24145 0.24563 0.24662 0.26722 Eigenvalues --- 0.27145 0.29893 0.30224 0.31256 0.32385 Eigenvalues --- 0.32907 0.32944 0.33280 0.33501 0.33939 Eigenvalues --- 0.34011 0.34077 0.34309 0.35062 0.35990 Eigenvalues --- 0.36084 0.39671 0.53275 Eigenvectors required to have negative eigenvalues: D67 D64 D65 D62 D63 1 0.36354 -0.36338 0.33972 -0.33893 -0.33651 D66 D78 D81 D79 D77 1 0.33628 -0.21859 0.21821 -0.21334 -0.21325 RFO step: Lambda0=6.228771129D-09 Lambda=-2.98749350D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069696 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52911 0.00000 0.00000 0.00000 0.00000 2.52911 R2 2.85499 0.00000 0.00000 -0.00001 -0.00001 2.85498 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R4 2.85498 0.00000 0.00000 -0.00001 -0.00001 2.85498 R5 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R6 2.94054 -0.00002 0.00000 -0.00004 -0.00004 2.94050 R7 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R8 2.92681 0.00001 0.00000 -0.00003 -0.00003 2.92678 R9 2.93987 0.00001 0.00000 0.00007 0.00007 2.93994 R10 2.06750 0.00000 0.00000 0.00001 0.00001 2.06751 R11 2.07404 0.00000 0.00000 -0.00001 -0.00001 2.07403 R12 2.94049 -0.00002 0.00000 0.00001 0.00001 2.94050 R13 2.06752 0.00000 0.00000 -0.00001 -0.00001 2.06751 R14 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 R15 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R16 2.92676 0.00001 0.00000 0.00002 0.00002 2.92678 R17 2.07756 -0.00001 0.00000 -0.00002 -0.00002 2.07753 R18 2.08072 0.00000 0.00000 0.00001 0.00001 2.08073 R19 2.66900 0.00000 0.00000 0.00002 0.00002 2.66902 R20 2.66909 -0.00001 0.00000 -0.00005 -0.00005 2.66903 R21 2.92971 0.00000 0.00000 -0.00001 -0.00001 2.92971 R22 2.07631 0.00000 0.00000 0.00001 0.00001 2.07632 R23 2.68794 0.00002 0.00000 0.00007 0.00007 2.68802 R24 2.07633 0.00000 0.00000 -0.00001 -0.00001 2.07632 R25 2.68803 0.00001 0.00000 -0.00001 -0.00001 2.68802 A1 1.99706 0.00000 0.00000 0.00004 0.00004 1.99709 A2 2.16544 0.00000 0.00000 -0.00001 -0.00001 2.16543 A3 2.12065 0.00000 0.00000 -0.00003 -0.00003 2.12062 A4 1.99712 0.00000 0.00000 -0.00004 -0.00004 1.99709 A5 2.16542 0.00000 0.00000 0.00002 0.00002 2.16543 A6 2.12061 0.00000 0.00000 0.00002 0.00002 2.12063 A7 1.89477 -0.00001 0.00000 -0.00038 -0.00038 1.89439 A8 1.96531 0.00000 0.00000 0.00001 0.00001 1.96532 A9 1.89082 0.00002 0.00000 0.00006 0.00006 1.89088 A10 1.93853 0.00000 0.00000 -0.00002 -0.00002 1.93851 A11 1.85459 0.00000 0.00000 0.00037 0.00037 1.85497 A12 1.91590 0.00000 0.00000 -0.00003 -0.00003 1.91587 A13 1.90883 0.00000 0.00000 -0.00002 -0.00002 1.90881 A14 1.90675 0.00000 0.00000 -0.00032 -0.00032 1.90643 A15 1.91165 0.00000 0.00000 0.00029 0.00029 1.91194 A16 1.93730 0.00000 0.00000 -0.00010 -0.00010 1.93720 A17 1.93420 0.00000 0.00000 0.00010 0.00010 1.93430 A18 1.86450 0.00000 0.00000 0.00005 0.00005 1.86455 A19 1.90882 0.00000 0.00000 0.00000 -0.00001 1.90881 A20 1.93714 0.00000 0.00000 0.00007 0.00007 1.93721 A21 1.93436 0.00000 0.00000 -0.00006 -0.00006 1.93430 A22 1.90616 0.00000 0.00000 0.00027 0.00027 1.90643 A23 1.91221 0.00000 0.00000 -0.00027 -0.00027 1.91193 A24 1.86455 0.00000 0.00000 0.00000 0.00000 1.86455 A25 1.89421 -0.00001 0.00000 0.00018 0.00018 1.89439 A26 1.96532 0.00000 0.00000 0.00001 0.00001 1.96532 A27 1.89058 0.00002 0.00000 0.00029 0.00029 1.89088 A28 1.93853 0.00000 0.00000 -0.00002 -0.00002 1.93851 A29 1.85548 -0.00001 0.00000 -0.00051 -0.00051 1.85497 A30 1.91585 0.00000 0.00000 0.00003 0.00003 1.91587 A31 1.91331 0.00000 0.00000 0.00001 0.00001 1.91332 A32 1.91167 0.00000 0.00000 0.00006 0.00006 1.91173 A33 1.91186 0.00000 0.00000 -0.00013 -0.00013 1.91173 A34 1.91094 0.00000 0.00000 -0.00008 -0.00008 1.91086 A35 1.91071 0.00000 0.00000 0.00014 0.00014 1.91085 A36 1.90529 -0.00001 0.00000 -0.00001 -0.00001 1.90528 A37 1.91226 0.00000 0.00000 0.00005 0.00005 1.91232 A38 1.91195 0.00000 0.00000 0.00012 0.00012 1.91207 A39 1.95671 0.00001 0.00000 -0.00029 -0.00029 1.95641 A40 1.94982 0.00001 0.00000 0.00003 0.00003 1.94985 A41 1.83827 -0.00001 0.00000 -0.00005 -0.00005 1.83821 A42 1.89438 0.00000 0.00000 0.00014 0.00014 1.89452 A43 1.91236 0.00000 0.00000 -0.00005 -0.00005 1.91231 A44 1.91225 0.00000 0.00000 -0.00018 -0.00018 1.91207 A45 1.95602 0.00001 0.00000 0.00039 0.00039 1.95641 A46 1.94991 0.00000 0.00000 -0.00005 -0.00005 1.94986 A47 1.83817 0.00000 0.00000 0.00003 0.00003 1.83820 A48 1.89465 -0.00001 0.00000 -0.00013 -0.00013 1.89452 A49 1.92155 0.00001 0.00000 0.00000 0.00000 1.92154 A50 1.92150 0.00001 0.00000 0.00004 0.00004 1.92153 D1 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D2 -3.13231 0.00000 0.00000 0.00005 0.00005 -3.13226 D3 3.13217 0.00000 0.00000 0.00010 0.00010 3.13227 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 -1.00459 -0.00001 0.00000 0.00003 0.00003 -1.00456 D6 3.12513 0.00000 0.00000 -0.00009 -0.00009 3.12504 D7 1.00299 -0.00001 0.00000 -0.00032 -0.00032 1.00266 D8 2.14597 0.00000 0.00000 0.00013 0.00013 2.14610 D9 -0.00751 0.00000 0.00000 0.00002 0.00002 -0.00749 D10 -2.12964 -0.00001 0.00000 -0.00022 -0.00022 -2.12987 D11 1.00434 0.00001 0.00000 0.00021 0.00021 1.00456 D12 -3.12497 0.00000 0.00000 -0.00007 -0.00007 -3.12504 D13 -1.00261 0.00001 0.00000 -0.00006 -0.00006 -1.00267 D14 -2.14646 0.00000 0.00000 0.00037 0.00037 -2.14609 D15 0.00741 0.00000 0.00000 0.00008 0.00008 0.00749 D16 2.12977 0.00001 0.00000 0.00010 0.00010 2.12987 D17 -0.95067 -0.00001 0.00000 -0.00118 -0.00118 -0.95186 D18 1.17294 -0.00001 0.00000 -0.00152 -0.00152 1.17143 D19 -3.07356 -0.00001 0.00000 -0.00148 -0.00148 -3.07503 D20 -3.12054 0.00000 0.00000 -0.00092 -0.00092 -3.12146 D21 -0.99692 0.00000 0.00000 -0.00125 -0.00125 -0.99818 D22 1.03976 0.00000 0.00000 -0.00121 -0.00121 1.03855 D23 1.07976 0.00000 0.00000 -0.00111 -0.00111 1.07865 D24 -3.07981 0.00000 0.00000 -0.00144 -0.00144 -3.08125 D25 -1.04313 0.00000 0.00000 -0.00140 -0.00140 -1.04452 D26 0.95172 -0.00001 0.00000 0.00015 0.00015 0.95187 D27 3.09638 -0.00001 0.00000 0.00030 0.00030 3.09668 D28 -1.08264 0.00000 0.00000 0.00036 0.00036 -1.08228 D29 -1.08137 0.00000 0.00000 0.00037 0.00037 -1.08099 D30 1.06329 0.00000 0.00000 0.00052 0.00052 1.06381 D31 -3.11573 0.00000 0.00000 0.00058 0.00058 -3.11515 D32 3.10420 0.00000 0.00000 0.00019 0.00019 3.10439 D33 -1.03433 0.00000 0.00000 0.00033 0.00033 -1.03400 D34 1.06984 0.00000 0.00000 0.00039 0.00039 1.07023 D35 -0.00146 0.00001 0.00000 0.00147 0.00147 0.00002 D36 2.10279 0.00001 0.00000 0.00185 0.00185 2.10465 D37 -2.11147 0.00001 0.00000 0.00186 0.00186 -2.10961 D38 -2.10655 0.00001 0.00000 0.00194 0.00194 -2.10460 D39 -0.00230 0.00001 0.00000 0.00232 0.00232 0.00003 D40 2.06663 0.00001 0.00000 0.00233 0.00233 2.06896 D41 2.10777 0.00000 0.00000 0.00188 0.00188 2.10965 D42 -2.07117 0.00000 0.00000 0.00226 0.00226 -2.06891 D43 -0.00224 0.00001 0.00000 0.00227 0.00227 0.00002 D44 0.95286 0.00000 0.00000 -0.00103 -0.00103 0.95183 D45 3.12234 0.00000 0.00000 -0.00091 -0.00091 3.12143 D46 -1.07748 -0.00001 0.00000 -0.00119 -0.00119 -1.07868 D47 -1.17018 0.00000 0.00000 -0.00128 -0.00128 -1.17146 D48 0.99930 0.00000 0.00000 -0.00116 -0.00116 0.99814 D49 3.08266 -0.00001 0.00000 -0.00145 -0.00145 3.08121 D50 3.07628 0.00000 0.00000 -0.00128 -0.00128 3.07500 D51 -1.03742 0.00000 0.00000 -0.00116 -0.00116 -1.03858 D52 1.04594 -0.00001 0.00000 -0.00145 -0.00145 1.04449 D53 -0.95229 0.00001 0.00000 0.00039 0.00039 -0.95190 D54 -3.09732 0.00001 0.00000 0.00060 0.00060 -3.09671 D55 1.08160 0.00001 0.00000 0.00063 0.00063 1.08223 D56 1.08049 0.00000 0.00000 0.00048 0.00048 1.08097 D57 -1.06454 0.00000 0.00000 0.00070 0.00070 -1.06384 D58 3.11438 0.00001 0.00000 0.00072 0.00072 3.11510 D59 -3.10458 0.00000 0.00000 0.00018 0.00018 -3.10441 D60 1.03357 0.00000 0.00000 0.00039 0.00039 1.03396 D61 -1.07069 0.00000 0.00000 0.00042 0.00042 -1.07028 D62 2.09071 -0.00001 0.00000 0.00009 0.00009 2.09080 D63 -2.09398 0.00000 0.00000 0.00009 0.00009 -2.09388 D64 -0.00256 0.00000 0.00000 0.00021 0.00021 -0.00234 D65 -2.08979 0.00000 0.00000 -0.00098 -0.00098 -2.09077 D66 2.09491 0.00000 0.00000 -0.00100 -0.00100 2.09391 D67 0.00335 0.00000 0.00000 -0.00098 -0.00098 0.00236 D68 0.00033 0.00000 0.00000 -0.00031 -0.00031 0.00002 D69 2.12288 0.00000 0.00000 -0.00060 -0.00060 2.12227 D70 -2.10667 -0.00001 0.00000 -0.00077 -0.00077 -2.10744 D71 -2.12171 0.00000 0.00000 -0.00051 -0.00051 -2.12222 D72 0.00084 0.00000 0.00000 -0.00081 -0.00081 0.00003 D73 2.05447 -0.00001 0.00000 -0.00097 -0.00097 2.05350 D74 2.10815 0.00000 0.00000 -0.00066 -0.00066 2.10749 D75 -2.05249 0.00000 0.00000 -0.00095 -0.00095 -2.05344 D76 0.00115 -0.00001 0.00000 -0.00112 -0.00112 0.00003 D77 2.07571 0.00000 0.00000 0.00116 0.00116 2.07687 D78 -0.00272 0.00001 0.00000 0.00128 0.00128 -0.00144 D79 -2.09315 0.00000 0.00000 0.00121 0.00121 -2.09194 D80 -2.07730 0.00001 0.00000 0.00039 0.00039 -2.07690 D81 0.00083 0.00001 0.00000 0.00056 0.00056 0.00139 D82 2.09145 0.00000 0.00000 0.00045 0.00045 2.09190 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003464 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-1.462608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696385 0.676991 1.497286 2 6 0 0.703632 -0.661328 1.502194 3 6 0 0.769569 -1.290723 0.130335 4 6 0 2.045865 -0.770438 -0.591913 5 6 0 2.037426 0.785278 -0.597633 6 6 0 0.755545 1.296987 0.120844 7 1 0 0.643785 1.288652 2.393671 8 1 0 0.657624 -1.266930 2.403045 9 1 0 0.757218 -2.383971 0.168236 10 1 0 2.932335 -1.155717 -0.079332 11 1 0 2.919654 1.183916 -0.087957 12 1 0 0.731350 2.390286 0.150730 13 1 0 2.074604 -1.164284 -1.615940 14 1 0 2.061905 1.171867 -1.624532 15 6 0 -2.428454 -0.013846 0.218499 16 6 0 -0.436065 -0.781565 -0.697878 17 6 0 -0.444478 0.768735 -0.703552 18 1 0 -2.625837 -0.010977 1.300014 19 1 0 -0.382334 -1.191588 -1.715830 20 1 0 -0.395189 1.171864 -1.724478 21 1 0 -3.382300 -0.021023 -0.331491 22 8 0 -1.692233 1.139919 -0.130255 23 8 0 -1.679750 -1.162080 -0.121873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338348 0.000000 3 C 2.397042 1.510789 0.000000 4 C 2.877655 2.489735 1.556043 0.000000 5 C 2.489739 2.877664 2.539129 1.555749 0.000000 6 C 1.510790 2.397044 2.587766 2.539133 1.556045 7 H 1.086463 2.144932 3.433902 3.888366 3.338191 8 H 2.144931 1.086463 2.275589 3.338187 3.888377 9 H 3.337599 2.179408 1.093975 2.200438 3.502803 10 H 3.293025 2.777186 2.177095 1.094079 2.199309 11 H 2.777210 3.293062 3.285476 2.199313 1.094079 12 H 2.179407 3.337599 3.681264 3.502805 2.200439 13 H 3.870653 3.443151 2.183707 1.097529 2.199801 14 H 3.443151 3.870649 3.288471 2.199797 1.097530 15 C 3.446327 3.446313 3.444639 4.609635 4.609637 16 C 2.868549 2.480662 1.548785 2.484216 2.929711 17 C 2.480660 2.868546 2.531926 2.929732 2.484218 18 H 3.398437 3.398411 3.812438 5.097153 5.097166 19 H 3.870315 3.437467 2.178311 2.708636 3.318675 20 H 3.437470 3.870325 3.295654 3.318733 2.708662 21 H 4.524082 4.524073 4.366170 5.485838 5.485834 22 O 2.927232 3.413145 3.469352 4.223266 3.775523 23 O 3.413191 2.927261 2.465629 3.775517 4.223263 6 7 8 9 10 6 C 0.000000 7 H 2.275588 0.000000 8 H 3.433904 2.555636 0.000000 9 H 3.681264 4.295764 2.500415 0.000000 10 H 3.285459 4.162709 3.368809 2.510185 0.000000 11 H 2.177097 3.368832 4.162753 4.179902 2.339683 12 H 1.093975 2.500410 4.295763 4.774359 4.179880 13 H 3.288494 4.913361 4.262699 2.531091 1.759813 14 H 2.183705 4.262705 4.913360 4.190490 2.926249 15 C 3.444658 3.983280 3.983257 3.970960 5.489137 16 C 2.531920 3.874216 3.323771 2.177564 3.445099 17 C 1.548785 3.323766 3.874210 3.484774 3.936500 18 H 3.812473 3.684500 3.684455 4.284517 5.840060 19 H 3.295625 4.908412 4.248802 2.504009 3.696815 20 H 2.178316 4.248795 4.908419 4.189794 4.381388 21 H 4.366178 5.034988 5.034973 4.792584 6.420726 22 O 2.465632 3.442282 4.210981 4.301943 5.163252 23 O 3.469378 4.211040 3.442313 2.741532 4.612286 11 12 13 14 15 11 H 0.000000 12 H 2.510175 0.000000 13 H 2.926241 4.190516 0.000000 14 H 1.759812 2.531102 2.336201 0.000000 15 C 5.489154 3.970995 4.996619 4.996599 0.000000 16 C 3.936492 3.484771 2.700513 3.303701 2.323521 17 C 3.445100 2.177566 3.303754 2.700495 2.323526 18 H 5.840094 4.284578 5.650402 5.650399 1.099383 19 H 4.381337 4.189768 2.459119 3.401258 3.052100 20 H 3.696828 2.504006 3.401360 2.459127 3.052087 21 H 6.420732 4.792604 5.721420 5.721390 1.101073 22 O 4.612291 2.741555 4.658935 4.040723 1.412383 23 O 5.163271 4.301978 4.040719 4.658892 1.412392 16 17 18 19 20 16 C 0.000000 17 C 1.550334 0.000000 18 H 3.062756 3.062769 0.000000 19 H 1.098741 2.207133 3.939856 0.000000 20 H 2.207140 1.098741 3.939854 2.363503 0.000000 21 H 3.064794 3.064791 1.798373 3.505198 3.505170 22 O 2.364795 1.422441 2.059574 3.108989 2.055453 23 O 1.422436 2.364803 2.059582 2.055446 3.108976 21 22 23 21 H 0.000000 22 O 2.060244 0.000000 23 O 2.060249 2.302048 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 0.665659 0.669203 1.478374 2 6 0 0.665643 -0.669144 1.478401 3 6 0 0.746430 -1.293880 0.105206 4 6 0 2.034995 -0.777897 -0.598094 5 6 0 2.034998 0.777852 -0.598139 6 6 0 0.746448 1.293886 0.105155 7 1 0 0.604434 1.277866 2.376251 8 1 0 0.604405 -1.277769 2.376302 9 1 0 0.727697 -2.387176 0.138873 10 1 0 2.912487 -1.169847 -0.075225 11 1 0 2.912503 1.169836 -0.075316 12 1 0 0.727737 2.387183 0.138783 13 1 0 2.075228 -1.168155 -1.623106 14 1 0 2.075208 1.168046 -1.623177 15 6 0 -2.445571 0.000002 0.155653 16 6 0 -0.445331 -0.775170 -0.737041 17 6 0 -0.445331 0.775164 -0.737060 18 1 0 -2.657298 -0.000003 1.234455 19 1 0 -0.380275 -1.181762 -1.755708 20 1 0 -0.380305 1.181741 -1.755735 21 1 0 -3.392044 0.000008 -0.406975 22 8 0 -1.698585 1.151020 -0.179002 23 8 0 -1.698593 -1.151028 -0.179018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0579586 1.1514646 1.0440989 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9289023666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000493 -0.000066 -0.000088 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585073428 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0092 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 0.000000887 -0.000000117 -0.000000017 2 6 0.000001273 0.000000710 0.000000023 3 6 -0.000000523 -0.000000046 0.000000200 4 6 -0.000000021 -0.000000133 0.000000741 5 6 -0.000000843 0.000000691 -0.000000409 6 6 -0.000000598 -0.000000053 0.000000666 7 1 0.000000115 -0.000000106 -0.000000046 8 1 0.000000274 -0.000000063 -0.000000100 9 1 0.000000000 -0.000000044 0.000000002 10 1 0.000000046 -0.000000240 -0.000000182 11 1 -0.000000023 -0.000000248 -0.000000128 12 1 0.000000118 0.000000053 -0.000000129 13 1 -0.000000389 0.000000097 -0.000000224 14 1 -0.000000172 0.000000376 -0.000000198 15 6 -0.000003201 -0.000002814 -0.000001848 16 6 0.000001556 -0.000000947 -0.000003612 17 6 -0.000001132 -0.000001189 0.000000117 18 1 0.000000741 -0.000000142 0.000000296 19 1 0.000000368 0.000000024 -0.000000105 20 1 0.000000390 -0.000000429 -0.000000007 21 1 -0.000000732 -0.000000328 0.000001120 22 8 0.000003024 0.000000760 0.000000943 23 8 -0.000001159 0.000004187 0.000002897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004187 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001952 RMS 0.000000502 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 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00243 0.00162 0.00342 0.01043 0.01359 Eigenvalues --- 0.01953 0.02196 0.02610 0.02745 0.03360 Eigenvalues --- 0.03922 0.04076 0.04086 0.04201 0.04375 Eigenvalues --- 0.04571 0.04970 0.05617 0.06002 0.06344 Eigenvalues --- 0.06827 0.06831 0.07804 0.08074 0.08549 Eigenvalues --- 0.08638 0.08793 0.09631 0.09832 0.10511 Eigenvalues --- 0.10757 0.11097 0.11182 0.11521 0.12402 Eigenvalues --- 0.17063 0.17395 0.19602 0.20290 0.22130 Eigenvalues --- 0.22989 0.24146 0.24562 0.24662 0.26720 Eigenvalues --- 0.27143 0.29892 0.30225 0.31255 0.32384 Eigenvalues --- 0.32907 0.32944 0.33280 0.33501 0.33939 Eigenvalues --- 0.34011 0.34077 0.34309 0.35059 0.35990 Eigenvalues --- 0.36084 0.39663 0.53275 Eigenvectors required to have negative eigenvalues: D67 D64 D65 D62 D63 1 -0.36361 0.36354 -0.33942 0.33889 0.33648 D66 D78 D81 D79 D77 1 -0.33608 0.21856 -0.21838 0.21329 0.21316 RFO step: Lambda0=5.387145677D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52911 0.00000 0.00000 0.00000 0.00000 2.52911 R2 2.85498 0.00000 0.00000 0.00000 0.00000 2.85498 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R4 2.85498 0.00000 0.00000 0.00000 0.00000 2.85498 R5 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R6 2.94050 0.00000 0.00000 0.00000 0.00000 2.94050 R7 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R8 2.92678 0.00000 0.00000 0.00000 0.00000 2.92678 R9 2.93994 0.00000 0.00000 0.00000 0.00000 2.93994 R10 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R11 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R12 2.94050 0.00000 0.00000 0.00000 0.00000 2.94050 R13 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R14 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R15 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R16 2.92678 0.00000 0.00000 0.00000 0.00000 2.92678 R17 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 R18 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R19 2.66902 0.00000 0.00000 0.00001 0.00001 2.66903 R20 2.66903 0.00000 0.00000 -0.00001 -0.00001 2.66902 R21 2.92971 0.00000 0.00000 0.00000 0.00000 2.92970 R22 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R23 2.68802 0.00000 0.00000 0.00001 0.00001 2.68802 R24 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R25 2.68802 0.00000 0.00000 0.00000 0.00000 2.68802 A1 1.99709 0.00000 0.00000 0.00000 0.00000 1.99709 A2 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A3 2.12062 0.00000 0.00000 0.00000 0.00000 2.12063 A4 1.99709 0.00000 0.00000 0.00000 0.00000 1.99709 A5 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A6 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A7 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A8 1.96532 0.00000 0.00000 0.00000 0.00000 1.96532 A9 1.89088 0.00000 0.00000 0.00001 0.00001 1.89089 A10 1.93851 0.00000 0.00000 0.00000 0.00000 1.93851 A11 1.85497 0.00000 0.00000 0.00000 0.00000 1.85496 A12 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A13 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A14 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A15 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A16 1.93720 0.00000 0.00000 0.00000 0.00000 1.93720 A17 1.93430 0.00000 0.00000 0.00000 0.00000 1.93430 A18 1.86455 0.00000 0.00000 0.00000 0.00000 1.86455 A19 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A20 1.93721 0.00000 0.00000 0.00000 0.00000 1.93720 A21 1.93430 0.00000 0.00000 0.00000 0.00000 1.93430 A22 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A23 1.91193 0.00000 0.00000 0.00000 0.00000 1.91194 A24 1.86455 0.00000 0.00000 0.00000 0.00000 1.86455 A25 1.89439 0.00000 0.00000 -0.00001 -0.00001 1.89439 A26 1.96532 0.00000 0.00000 0.00000 0.00000 1.96532 A27 1.89088 0.00000 0.00000 0.00001 0.00001 1.89088 A28 1.93851 0.00000 0.00000 0.00000 0.00000 1.93851 A29 1.85497 0.00000 0.00000 0.00000 0.00000 1.85496 A30 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A31 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A32 1.91173 0.00000 0.00000 0.00000 0.00000 1.91173 A33 1.91173 0.00000 0.00000 0.00000 0.00000 1.91173 A34 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A35 1.91085 0.00000 0.00000 0.00001 0.00001 1.91086 A36 1.90528 0.00000 0.00000 -0.00001 -0.00001 1.90528 A37 1.91232 0.00000 0.00000 0.00000 0.00000 1.91231 A38 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A39 1.95641 0.00000 0.00000 0.00000 0.00000 1.95641 A40 1.94985 0.00000 0.00000 0.00001 0.00001 1.94986 A41 1.83821 0.00000 0.00000 -0.00001 -0.00001 1.83820 A42 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A43 1.91231 0.00000 0.00000 0.00000 0.00000 1.91232 A44 1.91207 0.00000 0.00000 -0.00001 -0.00001 1.91207 A45 1.95641 0.00000 0.00000 0.00000 0.00000 1.95641 A46 1.94986 0.00000 0.00000 0.00000 0.00000 1.94985 A47 1.83820 0.00000 0.00000 0.00001 0.00001 1.83821 A48 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A49 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A50 1.92153 0.00000 0.00000 0.00001 0.00001 1.92154 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00456 0.00000 0.00000 0.00000 0.00000 -1.00456 D6 3.12504 0.00000 0.00000 0.00000 0.00000 3.12504 D7 1.00266 0.00000 0.00000 -0.00001 -0.00001 1.00266 D8 2.14610 0.00000 0.00000 -0.00001 -0.00001 2.14609 D9 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00749 D10 -2.12987 0.00000 0.00000 -0.00001 -0.00001 -2.12988 D11 1.00456 0.00000 0.00000 0.00001 0.00001 1.00456 D12 -3.12504 0.00000 0.00000 0.00000 0.00000 -3.12504 D13 -1.00267 0.00000 0.00000 0.00001 0.00001 -1.00266 D14 -2.14609 0.00000 0.00000 0.00000 0.00000 -2.14609 D15 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D16 2.12987 0.00000 0.00000 0.00001 0.00001 2.12988 D17 -0.95186 0.00000 0.00000 0.00001 0.00001 -0.95185 D18 1.17143 0.00000 0.00000 0.00001 0.00001 1.17144 D19 -3.07503 0.00000 0.00000 0.00001 0.00001 -3.07502 D20 -3.12146 0.00000 0.00000 0.00001 0.00001 -3.12145 D21 -0.99818 0.00000 0.00000 0.00002 0.00002 -0.99816 D22 1.03855 0.00000 0.00000 0.00002 0.00002 1.03856 D23 1.07865 0.00000 0.00000 0.00001 0.00001 1.07867 D24 -3.08125 0.00000 0.00000 0.00002 0.00002 -3.08123 D25 -1.04452 0.00000 0.00000 0.00002 0.00002 -1.04451 D26 0.95187 0.00000 0.00000 0.00001 0.00001 0.95188 D27 3.09668 0.00000 0.00000 0.00001 0.00001 3.09669 D28 -1.08228 0.00000 0.00000 0.00002 0.00002 -1.08226 D29 -1.08099 0.00000 0.00000 0.00001 0.00001 -1.08098 D30 1.06381 0.00000 0.00000 0.00002 0.00002 1.06382 D31 -3.11515 0.00000 0.00000 0.00002 0.00002 -3.11512 D32 3.10439 0.00000 0.00000 0.00001 0.00001 3.10440 D33 -1.03400 0.00000 0.00000 0.00002 0.00002 -1.03398 D34 1.07023 0.00000 0.00000 0.00002 0.00002 1.07026 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.10465 0.00000 0.00000 -0.00002 -0.00002 2.10463 D37 -2.10961 0.00000 0.00000 -0.00002 -0.00002 -2.10963 D38 -2.10460 0.00000 0.00000 -0.00002 -0.00002 -2.10462 D39 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 D41 2.10965 0.00000 0.00000 -0.00002 -0.00002 2.10963 D42 -2.06891 0.00000 0.00000 -0.00002 -0.00002 -2.06893 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 0.95183 0.00000 0.00000 0.00002 0.00002 0.95185 D45 3.12143 0.00000 0.00000 0.00001 0.00001 3.12145 D46 -1.07868 0.00000 0.00000 0.00001 0.00001 -1.07867 D47 -1.17146 0.00000 0.00000 0.00002 0.00002 -1.17144 D48 0.99814 0.00000 0.00000 0.00002 0.00002 0.99816 D49 3.08121 0.00000 0.00000 0.00002 0.00002 3.08123 D50 3.07500 0.00000 0.00000 0.00002 0.00002 3.07502 D51 -1.03858 0.00000 0.00000 0.00002 0.00002 -1.03857 D52 1.04449 0.00000 0.00000 0.00001 0.00001 1.04451 D53 -0.95190 0.00000 0.00000 0.00002 0.00002 -0.95188 D54 -3.09671 0.00000 0.00000 0.00002 0.00002 -3.09669 D55 1.08223 0.00000 0.00000 0.00003 0.00003 1.08226 D56 1.08097 0.00000 0.00000 0.00001 0.00001 1.08098 D57 -1.06384 0.00000 0.00000 0.00002 0.00002 -1.06382 D58 3.11510 0.00000 0.00000 0.00002 0.00002 3.11512 D59 -3.10441 0.00000 0.00000 0.00001 0.00001 -3.10440 D60 1.03396 0.00000 0.00000 0.00002 0.00002 1.03398 D61 -1.07028 0.00000 0.00000 0.00002 0.00002 -1.07026 D62 2.09080 0.00000 0.00000 -0.00007 -0.00007 2.09073 D63 -2.09388 0.00000 0.00000 -0.00007 -0.00007 -2.09395 D64 -0.00234 0.00000 0.00000 -0.00006 -0.00006 -0.00240 D65 -2.09077 0.00000 0.00000 0.00005 0.00005 -2.09073 D66 2.09391 0.00000 0.00000 0.00004 0.00004 2.09395 D67 0.00236 0.00000 0.00000 0.00004 0.00004 0.00240 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 2.12227 0.00000 0.00000 -0.00003 -0.00003 2.12224 D70 -2.10744 0.00000 0.00000 -0.00002 -0.00002 -2.10746 D71 -2.12222 0.00000 0.00000 -0.00002 -0.00002 -2.12224 D72 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D73 2.05350 0.00000 0.00000 -0.00003 -0.00003 2.05348 D74 2.10749 0.00000 0.00000 -0.00002 -0.00002 2.10746 D75 -2.05344 0.00000 0.00000 -0.00003 -0.00003 -2.05348 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 2.07687 0.00000 0.00000 -0.00001 -0.00001 2.07686 D78 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D79 -2.09194 0.00000 0.00000 -0.00001 -0.00001 -2.09195 D80 -2.07690 0.00000 0.00000 0.00005 0.00005 -2.07686 D81 0.00139 0.00000 0.00000 0.00005 0.00005 0.00144 D82 2.09190 0.00000 0.00000 0.00005 0.00005 2.09195 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.182345D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5108 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.556 -DE/DX = 0.0 ! ! R7 R(3,9) 1.094 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5488 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5557 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0975 -DE/DX = 0.0 ! ! R12 R(5,6) 1.556 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0975 -DE/DX = 0.0 ! ! R15 R(6,12) 1.094 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5488 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0994 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1011 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5503 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0987 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4224 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4224 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4249 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0701 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4247 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0701 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.503 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.5405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.6048 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3394 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0684 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.2818 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7713 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3668 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2306 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.546 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9933 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8273 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8307 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3669 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9937 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.827 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2306 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5457 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8307 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.5407 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.6046 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.3392 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0685 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.2818 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7714 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.6254 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5341 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5341 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.4841 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.4839 -DE/DX = 0.0 ! ! A36 A(22,15,23) 109.1647 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5677 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.5533 -DE/DX = 0.0 ! ! A39 A(3,16,23) 112.0942 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.7182 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.3218 -DE/DX = 0.0 ! ! A42 A(19,16,23) 108.5479 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5674 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.5537 -DE/DX = 0.0 ! ! A45 A(6,17,22) 112.0941 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.7187 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.3211 -DE/DX = 0.0 ! ! A48 A(20,17,22) 108.5481 -DE/DX = 0.0 ! ! A49 A(15,22,17) 110.0964 -DE/DX = 0.0 ! ! A50 A(15,23,16) 110.0958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4655 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5571 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0517 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.4484 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.9622 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.429 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -122.0323 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5569 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0519 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.4485 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.9619 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.4293 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.0326 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.5374 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 67.1178 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -176.1865 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.8465 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1913 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.5044 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.8023 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.5425 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -59.8468 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.5384 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.4265 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.01 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.9364 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 60.9517 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -178.4848 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.8683 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.2436 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 61.3199 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5874 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.8716 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.5849 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0014 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5424 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.8741 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5395 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0014 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.5358 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.8449 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.8037 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -67.1199 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1891 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 176.5405 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.1845 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.5065 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 59.845 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.5398 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.4286 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.0074 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.935 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -60.9538 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 178.4822 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8695 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.2417 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -61.3223 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 119.7938 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -119.9706 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -0.1342 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -119.7925 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 119.972 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 0.1354 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0011 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.5972 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.7474 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.5944 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0017 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 117.6571 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.7503 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -117.6536 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0018 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 118.9958 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -0.0825 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -119.8595 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -118.9978 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 0.0795 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 119.8569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696385 0.676991 1.497286 2 6 0 0.703632 -0.661328 1.502194 3 6 0 0.769569 -1.290723 0.130335 4 6 0 2.045865 -0.770438 -0.591913 5 6 0 2.037426 0.785278 -0.597633 6 6 0 0.755545 1.296987 0.120844 7 1 0 0.643785 1.288652 2.393671 8 1 0 0.657624 -1.266930 2.403045 9 1 0 0.757218 -2.383971 0.168236 10 1 0 2.932335 -1.155717 -0.079332 11 1 0 2.919654 1.183916 -0.087957 12 1 0 0.731350 2.390286 0.150730 13 1 0 2.074604 -1.164284 -1.615940 14 1 0 2.061905 1.171867 -1.624532 15 6 0 -2.428454 -0.013846 0.218499 16 6 0 -0.436065 -0.781565 -0.697878 17 6 0 -0.444478 0.768735 -0.703552 18 1 0 -2.625837 -0.010977 1.300014 19 1 0 -0.382334 -1.191588 -1.715830 20 1 0 -0.395189 1.171864 -1.724478 21 1 0 -3.382300 -0.021023 -0.331491 22 8 0 -1.692233 1.139919 -0.130255 23 8 0 -1.679750 -1.162080 -0.121873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338348 0.000000 3 C 2.397042 1.510789 0.000000 4 C 2.877655 2.489735 1.556043 0.000000 5 C 2.489739 2.877664 2.539129 1.555749 0.000000 6 C 1.510790 2.397044 2.587766 2.539133 1.556045 7 H 1.086463 2.144932 3.433902 3.888366 3.338191 8 H 2.144931 1.086463 2.275589 3.338187 3.888377 9 H 3.337599 2.179408 1.093975 2.200438 3.502803 10 H 3.293025 2.777186 2.177095 1.094079 2.199309 11 H 2.777210 3.293062 3.285476 2.199313 1.094079 12 H 2.179407 3.337599 3.681264 3.502805 2.200439 13 H 3.870653 3.443151 2.183707 1.097529 2.199801 14 H 3.443151 3.870649 3.288471 2.199797 1.097530 15 C 3.446327 3.446313 3.444639 4.609635 4.609637 16 C 2.868549 2.480662 1.548785 2.484216 2.929711 17 C 2.480660 2.868546 2.531926 2.929732 2.484218 18 H 3.398437 3.398411 3.812438 5.097153 5.097166 19 H 3.870315 3.437467 2.178311 2.708636 3.318675 20 H 3.437470 3.870325 3.295654 3.318733 2.708662 21 H 4.524082 4.524073 4.366170 5.485838 5.485834 22 O 2.927232 3.413145 3.469352 4.223266 3.775523 23 O 3.413191 2.927261 2.465629 3.775517 4.223263 6 7 8 9 10 6 C 0.000000 7 H 2.275588 0.000000 8 H 3.433904 2.555636 0.000000 9 H 3.681264 4.295764 2.500415 0.000000 10 H 3.285459 4.162709 3.368809 2.510185 0.000000 11 H 2.177097 3.368832 4.162753 4.179902 2.339683 12 H 1.093975 2.500410 4.295763 4.774359 4.179880 13 H 3.288494 4.913361 4.262699 2.531091 1.759813 14 H 2.183705 4.262705 4.913360 4.190490 2.926249 15 C 3.444658 3.983280 3.983257 3.970960 5.489137 16 C 2.531920 3.874216 3.323771 2.177564 3.445099 17 C 1.548785 3.323766 3.874210 3.484774 3.936500 18 H 3.812473 3.684500 3.684455 4.284517 5.840060 19 H 3.295625 4.908412 4.248802 2.504009 3.696815 20 H 2.178316 4.248795 4.908419 4.189794 4.381388 21 H 4.366178 5.034988 5.034973 4.792584 6.420726 22 O 2.465632 3.442282 4.210981 4.301943 5.163252 23 O 3.469378 4.211040 3.442313 2.741532 4.612286 11 12 13 14 15 11 H 0.000000 12 H 2.510175 0.000000 13 H 2.926241 4.190516 0.000000 14 H 1.759812 2.531102 2.336201 0.000000 15 C 5.489154 3.970995 4.996619 4.996599 0.000000 16 C 3.936492 3.484771 2.700513 3.303701 2.323521 17 C 3.445100 2.177566 3.303754 2.700495 2.323526 18 H 5.840094 4.284578 5.650402 5.650399 1.099383 19 H 4.381337 4.189768 2.459119 3.401258 3.052100 20 H 3.696828 2.504006 3.401360 2.459127 3.052087 21 H 6.420732 4.792604 5.721420 5.721390 1.101073 22 O 4.612291 2.741555 4.658935 4.040723 1.412383 23 O 5.163271 4.301978 4.040719 4.658892 1.412392 16 17 18 19 20 16 C 0.000000 17 C 1.550334 0.000000 18 H 3.062756 3.062769 0.000000 19 H 1.098741 2.207133 3.939856 0.000000 20 H 2.207140 1.098741 3.939854 2.363503 0.000000 21 H 3.064794 3.064791 1.798373 3.505198 3.505170 22 O 2.364795 1.422441 2.059574 3.108989 2.055453 23 O 1.422436 2.364803 2.059582 2.055446 3.108976 21 22 23 21 H 0.000000 22 O 2.060244 0.000000 23 O 2.060249 2.302048 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 0.665659 0.669203 1.478374 2 6 0 0.665643 -0.669144 1.478401 3 6 0 0.746430 -1.293880 0.105206 4 6 0 2.034995 -0.777897 -0.598094 5 6 0 2.034998 0.777852 -0.598139 6 6 0 0.746448 1.293886 0.105155 7 1 0 0.604434 1.277866 2.376251 8 1 0 0.604405 -1.277769 2.376302 9 1 0 0.727697 -2.387176 0.138873 10 1 0 2.912487 -1.169847 -0.075225 11 1 0 2.912503 1.169836 -0.075316 12 1 0 0.727737 2.387183 0.138783 13 1 0 2.075228 -1.168155 -1.623106 14 1 0 2.075208 1.168046 -1.623177 15 6 0 -2.445571 0.000002 0.155653 16 6 0 -0.445331 -0.775170 -0.737041 17 6 0 -0.445331 0.775164 -0.737060 18 1 0 -2.657298 -0.000003 1.234455 19 1 0 -0.380275 -1.181762 -1.755708 20 1 0 -0.380305 1.181741 -1.755735 21 1 0 -3.392044 0.000008 -0.406975 22 8 0 -1.698585 1.151020 -0.179002 23 8 0 -1.698593 -1.151028 -0.179018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0579586 1.1514646 1.0440989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14835 -19.14835 -10.27318 -10.23847 -10.23828 Alpha occ. eigenvalues -- -10.19141 -10.19139 -10.18793 -10.18775 -10.17991 Alpha occ. eigenvalues -- -10.17906 -1.07940 -0.99056 -0.86279 -0.75153 Alpha occ. eigenvalues -- -0.75037 -0.74171 -0.63865 -0.61523 -0.59603 Alpha occ. eigenvalues -- -0.59100 -0.52821 -0.49732 -0.49169 -0.48268 Alpha occ. eigenvalues -- -0.45969 -0.44351 -0.43658 -0.40879 -0.39782 Alpha occ. eigenvalues -- -0.38889 -0.38024 -0.37819 -0.34860 -0.33902 Alpha occ. eigenvalues -- -0.32898 -0.30829 -0.30236 -0.25796 -0.25084 Alpha occ. eigenvalues -- -0.23674 Alpha virt. eigenvalues -- 0.02068 0.07711 0.09911 0.11878 0.12524 Alpha virt. eigenvalues -- 0.13290 0.14426 0.14691 0.16268 0.16535 Alpha virt. eigenvalues -- 0.16550 0.18029 0.18730 0.19646 0.20870 Alpha virt. eigenvalues -- 0.21765 0.22062 0.22960 0.23204 0.24148 Alpha virt. eigenvalues -- 0.25670 0.28994 0.31809 0.34734 0.41030 Alpha virt. eigenvalues -- 0.42095 0.47873 0.49954 0.52662 0.53371 Alpha virt. eigenvalues -- 0.54367 0.56141 0.56934 0.58470 0.59585 Alpha virt. eigenvalues -- 0.60826 0.61448 0.64012 0.64204 0.65239 Alpha virt. eigenvalues -- 0.68560 0.68899 0.70652 0.72988 0.75171 Alpha virt. eigenvalues -- 0.78943 0.79518 0.82543 0.82585 0.83885 Alpha virt. eigenvalues -- 0.84450 0.85038 0.85740 0.85802 0.87735 Alpha virt. eigenvalues -- 0.88297 0.89185 0.89922 0.91221 0.92210 Alpha virt. eigenvalues -- 0.93224 0.95223 0.96340 0.97474 1.02034 Alpha virt. eigenvalues -- 1.05930 1.10245 1.10977 1.14641 1.18397 Alpha virt. eigenvalues -- 1.19187 1.21391 1.27216 1.28213 1.31052 Alpha virt. eigenvalues -- 1.37271 1.40019 1.48914 1.50470 1.50552 Alpha virt. eigenvalues -- 1.58029 1.61608 1.62010 1.68349 1.68396 Alpha virt. eigenvalues -- 1.70684 1.71711 1.73934 1.74748 1.76411 Alpha virt. eigenvalues -- 1.79676 1.83050 1.85190 1.86331 1.88241 Alpha virt. eigenvalues -- 1.93968 1.95509 1.98254 2.00027 2.00133 Alpha virt. eigenvalues -- 2.02020 2.02946 2.04306 2.06680 2.10634 Alpha virt. eigenvalues -- 2.12616 2.12790 2.20358 2.21026 2.23594 Alpha virt. eigenvalues -- 2.27178 2.27609 2.29651 2.30968 2.37145 Alpha virt. eigenvalues -- 2.41466 2.42727 2.43670 2.44876 2.48290 Alpha virt. eigenvalues -- 2.50043 2.54436 2.59250 2.62900 2.66015 Alpha virt. eigenvalues -- 2.68042 2.69567 2.69914 2.70411 2.74798 Alpha virt. eigenvalues -- 2.84127 2.85929 2.88121 2.89389 2.92110 Alpha virt. eigenvalues -- 2.96997 3.16834 4.05219 4.16458 4.18453 Alpha virt. eigenvalues -- 4.27413 4.28734 4.37940 4.42970 4.56123 Alpha virt. eigenvalues -- 4.57256 4.71676 4.98198 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14835 -19.14835 -10.27318 -10.23847 -10.23828 1 1 C 1S 0.00002 0.00000 -0.00004 -0.00015 0.00020 2 2S 0.00005 -0.00004 -0.00007 -0.00034 0.00058 3 2PX -0.00005 -0.00004 0.00006 0.00003 0.00004 4 2PY 0.00001 0.00003 0.00002 0.00009 0.00006 5 2PZ -0.00003 0.00000 -0.00002 0.00016 -0.00023 6 3S -0.00047 0.00014 0.00080 0.00033 -0.00290 7 3PX 0.00009 0.00000 -0.00008 -0.00006 0.00011 8 3PY 0.00015 -0.00004 0.00015 -0.00041 0.00208 9 3PZ 0.00014 -0.00012 -0.00029 -0.00057 0.00102 10 4XX 0.00006 0.00001 -0.00008 -0.00012 0.00015 11 4YY 0.00005 0.00002 -0.00003 -0.00010 0.00021 12 4ZZ 0.00004 0.00001 -0.00001 -0.00010 0.00015 13 4XY -0.00003 0.00000 -0.00001 0.00006 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00009 -0.00012 15 4YZ 0.00000 0.00000 -0.00001 -0.00004 -0.00007 16 2 C 1S -0.00002 0.00000 -0.00004 -0.00014 -0.00020 17 2S -0.00005 -0.00004 -0.00007 -0.00033 -0.00058 18 2PX 0.00005 -0.00004 0.00006 0.00003 -0.00004 19 2PY 0.00001 -0.00003 -0.00002 -0.00009 0.00006 20 2PZ 0.00003 0.00000 -0.00002 0.00016 0.00023 21 3S 0.00048 0.00010 0.00080 0.00031 0.00290 22 3PX -0.00009 0.00000 -0.00008 -0.00006 -0.00011 23 3PY 0.00016 0.00003 -0.00015 0.00039 0.00208 24 3PZ -0.00015 -0.00011 -0.00029 -0.00057 -0.00102 25 4XX -0.00006 0.00002 -0.00008 -0.00012 -0.00015 26 4YY -0.00005 0.00002 -0.00003 -0.00010 -0.00021 27 4ZZ -0.00004 0.00001 -0.00001 -0.00010 -0.00015 28 4XY -0.00003 0.00000 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00009 0.00012 30 4YZ 0.00000 0.00000 0.00001 0.00004 -0.00007 31 3 C 1S -0.00001 0.00000 0.00004 0.00136 0.00131 32 2S -0.00005 0.00002 0.00014 -0.00014 -0.00045 33 2PX 0.00004 -0.00006 -0.00001 0.00007 -0.00022 34 2PY -0.00002 0.00000 0.00003 -0.00004 -0.00002 35 2PZ -0.00003 0.00002 0.00003 -0.00002 -0.00029 36 3S -0.00021 0.00035 -0.00080 0.00269 0.00604 37 3PX -0.00020 0.00028 0.00029 -0.00162 -0.00278 38 3PY -0.00001 -0.00002 -0.00052 0.00030 0.00162 39 3PZ 0.00005 -0.00032 -0.00055 -0.00052 -0.00017 40 4XX -0.00001 -0.00002 0.00001 -0.00020 -0.00013 41 4YY -0.00002 0.00000 0.00002 -0.00009 -0.00020 42 4ZZ -0.00001 0.00001 0.00003 -0.00021 -0.00024 43 4XY -0.00002 0.00002 0.00004 0.00000 -0.00008 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00007 45 4YZ -0.00001 -0.00001 -0.00003 0.00002 0.00002 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 47 2S -0.00011 0.00011 -0.00005 -0.00017 -0.00022 48 2PX 0.00003 -0.00002 0.00003 0.00009 0.00014 49 2PY 0.00001 0.00002 -0.00003 -0.00003 0.00004 50 2PZ 0.00002 -0.00001 0.00002 0.00008 0.00002 51 3S 0.00065 -0.00060 0.00001 0.00054 0.00060 52 3PX -0.00044 0.00031 -0.00022 -0.00046 -0.00092 53 3PY 0.00010 0.00007 0.00019 -0.00006 -0.00031 54 3PZ -0.00010 -0.00001 -0.00002 -0.00039 -0.00075 55 4XX -0.00001 0.00001 0.00000 0.00002 0.00000 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00003 0.00005 -0.00002 -0.00006 -0.00009 58 4XY 0.00000 -0.00002 -0.00001 0.00001 -0.00004 59 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00005 60 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00005 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00005 -0.00018 0.00022 63 2PX -0.00003 -0.00001 0.00003 0.00009 -0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00003 0.00004 65 2PZ -0.00002 -0.00001 0.00002 0.00008 -0.00002 66 3S -0.00070 -0.00054 0.00001 0.00054 -0.00060 67 3PX 0.00046 0.00027 -0.00022 -0.00046 0.00091 68 3PY 0.00010 -0.00008 -0.00019 0.00007 -0.00031 69 3PZ 0.00010 -0.00001 -0.00002 -0.00039 0.00075 70 4XX 0.00001 0.00001 0.00000 0.00002 0.00000 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00003 0.00005 -0.00002 -0.00006 0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00001 -0.00004 74 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00005 75 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 76 6 C 1S 0.00001 0.00000 0.00004 0.00136 -0.00131 77 2S 0.00006 0.00002 0.00014 -0.00014 0.00045 78 2PX -0.00004 -0.00006 -0.00001 0.00007 0.00022 79 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 80 2PZ 0.00003 0.00002 0.00003 -0.00002 0.00029 81 3S 0.00024 0.00033 -0.00080 0.00272 -0.00603 82 3PX 0.00022 0.00026 0.00029 -0.00164 0.00277 83 3PY 0.00000 0.00002 0.00052 -0.00031 0.00161 84 3PZ -0.00007 -0.00032 -0.00055 -0.00053 0.00017 85 4XX 0.00001 -0.00002 0.00001 -0.00021 0.00013 86 4YY 0.00002 0.00000 0.00002 -0.00009 0.00020 87 4ZZ 0.00002 0.00001 0.00003 -0.00021 0.00024 88 4XY -0.00002 -0.00002 -0.00004 0.00000 -0.00008 89 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00007 90 4YZ -0.00001 0.00001 0.00003 -0.00002 0.00002 91 7 H 1S 0.00000 0.00000 -0.00002 0.00008 -0.00007 92 2S -0.00001 0.00007 -0.00004 0.00027 -0.00055 93 8 H 1S 0.00000 0.00000 -0.00002 0.00008 0.00008 94 2S 0.00001 0.00007 -0.00004 0.00026 0.00056 95 9 H 1S -0.00001 0.00001 0.00001 -0.00015 -0.00015 96 2S 0.00003 -0.00003 -0.00016 0.00005 0.00002 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 98 2S 0.00014 -0.00006 0.00012 0.00041 0.00062 99 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 100 2S -0.00015 -0.00004 0.00012 0.00042 -0.00061 101 12 H 1S 0.00001 0.00001 0.00001 -0.00015 0.00015 102 2S -0.00003 -0.00003 -0.00016 0.00005 -0.00002 103 13 H 1S -0.00006 0.00004 -0.00002 -0.00004 -0.00011 104 2S -0.00004 0.00004 0.00004 -0.00043 -0.00052 105 14 H 1S 0.00006 0.00004 -0.00002 -0.00004 0.00011 106 2S 0.00004 0.00004 0.00004 -0.00043 0.00052 107 15 C 1S 0.00000 0.00002 0.99303 0.00007 0.00000 108 2S 0.00002 0.00038 0.04859 -0.00060 0.00000 109 2PX 0.00001 0.00025 0.00090 0.00002 0.00000 110 2PY 0.00045 -0.00002 0.00000 0.00000 0.00014 111 2PZ 0.00000 -0.00011 -0.00038 -0.00004 0.00000 112 3S -0.00012 -0.00281 -0.01337 0.00248 0.00001 113 3PX -0.00003 -0.00080 -0.00025 0.00129 0.00000 114 3PY -0.00127 0.00005 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00029 -0.00008 -0.00036 0.00000 116 4XX 0.00000 0.00012 -0.00872 0.00012 0.00000 117 4YY 0.00002 0.00039 -0.00870 -0.00001 0.00000 118 4ZZ 0.00000 0.00003 -0.00881 -0.00016 0.00000 119 4XY 0.00016 -0.00001 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00006 -0.00005 -0.00016 0.00000 121 4YZ -0.00008 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00000 0.00000 -0.00017 0.70015 0.70462 123 2S -0.00007 0.00020 -0.00038 0.03496 0.03664 124 2PX 0.00025 -0.00020 -0.00001 -0.00040 -0.00028 125 2PY 0.00009 -0.00010 -0.00016 0.00006 -0.00006 126 2PZ -0.00011 0.00010 0.00000 0.00035 0.00046 127 3S 0.00132 -0.00141 0.00122 -0.01016 -0.02586 128 3PX -0.00128 0.00066 -0.00092 -0.00031 -0.00046 129 3PY -0.00033 0.00044 0.00048 0.00069 -0.00491 130 3PZ 0.00039 -0.00027 0.00072 -0.00118 -0.00450 131 4XX -0.00016 0.00011 0.00013 -0.00610 -0.00585 132 4YY -0.00009 0.00002 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00002 -0.00009 -0.00609 -0.00573 134 4XY -0.00006 0.00008 -0.00003 0.00007 -0.00001 135 4XZ 0.00006 -0.00005 -0.00013 -0.00009 -0.00007 136 4YZ 0.00002 -0.00004 0.00000 0.00009 -0.00002 137 17 C 1S 0.00000 0.00000 -0.00017 0.70425 -0.70053 138 2S 0.00009 0.00019 -0.00038 0.03518 -0.03643 139 2PX -0.00027 -0.00018 -0.00001 -0.00040 0.00028 140 2PY 0.00010 0.00009 0.00016 -0.00006 -0.00006 141 2PZ 0.00012 0.00009 0.00000 0.00036 -0.00046 142 3S -0.00144 -0.00130 0.00122 -0.01031 0.02580 143 3PX 0.00133 0.00055 -0.00092 -0.00032 0.00046 144 3PY -0.00037 -0.00041 -0.00048 -0.00066 -0.00491 145 3PZ -0.00041 -0.00023 0.00072 -0.00121 0.00449 146 4XX 0.00017 0.00010 0.00013 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65 2PZ 0.71235 66 3S 0.59592 67 3PX 0.29808 68 3PY 0.27487 69 3PZ 0.31638 70 4XX 0.00178 71 4YY -0.00243 72 4ZZ 0.00525 73 4XY 0.00711 74 4XZ 0.00671 75 4YZ 0.00696 76 6 C 1S 1.99291 77 2S 0.68165 78 2PX 0.68351 79 2PY 0.72331 80 2PZ 0.69276 81 3S 0.59022 82 3PX 0.23179 83 3PY 0.29564 84 3PZ 0.23577 85 4XX -0.00572 86 4YY 0.01101 87 4ZZ -0.00389 88 4XY 0.00548 89 4XZ 0.01083 90 4YZ 0.00646 91 7 H 1S 0.53088 92 2S 0.33903 93 8 H 1S 0.53088 94 2S 0.33903 95 9 H 1S 0.53455 96 2S 0.33363 97 10 H 1S 0.53092 98 2S 0.32208 99 11 H 1S 0.53092 100 2S 0.32208 101 12 H 1S 0.53455 102 2S 0.33363 103 13 H 1S 0.53127 104 2S 0.33383 105 14 H 1S 0.53127 106 2S 0.33383 107 15 C 1S 1.99193 108 2S 0.70931 109 2PX 0.68695 110 2PY 0.53770 111 2PZ 0.76201 112 3S 0.44076 113 3PX 0.19533 114 3PY 0.10100 115 3PZ 0.27796 116 4XX 0.00821 117 4YY 0.00490 118 4ZZ 0.01031 119 4XY 0.02415 120 4XZ 0.01465 121 4YZ 0.01558 122 16 C 1S 1.99262 123 2S 0.69847 124 2PX 0.60780 125 2PY 0.70814 126 2PZ 0.70979 127 3S 0.47685 128 3PX 0.13945 129 3PY 0.23267 130 3PZ 0.25090 131 4XX 0.00573 132 4YY -0.00076 133 4ZZ 0.00736 134 4XY 0.01070 135 4XZ 0.01538 136 4YZ 0.00792 137 17 C 1S 1.99262 138 2S 0.69847 139 2PX 0.60780 140 2PY 0.70814 141 2PZ 0.70978 142 3S 0.47685 143 3PX 0.13946 144 3PY 0.23267 145 3PZ 0.25090 146 4XX 0.00573 147 4YY -0.00076 148 4ZZ 0.00736 149 4XY 0.01070 150 4XZ 0.01538 151 4YZ 0.00792 152 18 H 1S 0.54263 153 2S 0.32468 154 19 H 1S 0.53934 155 2S 0.33193 156 20 H 1S 0.53934 157 2S 0.33193 158 21 H 1S 0.54292 159 2S 0.32948 160 22 O 1S 1.99231 161 2S 0.89147 162 2PX 0.86884 163 2PY 0.95408 164 2PZ 1.09952 165 3S 1.01985 166 3PX 0.46091 167 3PY 0.56270 168 3PZ 0.65322 169 4XX 0.00685 170 4YY -0.00233 171 4ZZ -0.01233 172 4XY 0.00843 173 4XZ 0.00407 174 4YZ 0.00448 175 23 O 1S 1.99231 176 2S 0.89147 177 2PX 0.86884 178 2PY 0.95408 179 2PZ 1.09952 180 3S 1.01985 181 3PX 0.46091 182 3PY 0.56270 183 3PZ 0.65323 184 4XX 0.00685 185 4YY -0.00233 186 4ZZ -0.01233 187 4XY 0.00843 188 4XZ 0.00407 189 4YZ 0.00448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932117 0.669801 -0.046491 -0.029505 -0.028479 0.359306 2 C 0.669801 4.932117 0.359306 -0.028479 -0.029506 -0.046491 3 C -0.046491 0.359306 5.076096 0.331512 -0.044835 0.009222 4 C -0.029505 -0.028479 0.331512 5.107074 0.351866 -0.044835 5 C -0.028479 -0.029506 -0.044835 0.351866 5.107074 0.331515 6 C 0.359306 -0.046491 0.009222 -0.044835 0.331515 5.076091 7 H 0.367662 -0.046813 0.005464 -0.000109 0.003035 -0.042811 8 H -0.046813 0.367662 -0.042811 0.003035 -0.000109 0.005464 9 H 0.006157 -0.036539 0.369244 -0.036927 0.005275 0.000248 10 H 0.002120 -0.004519 -0.025940 0.368151 -0.030164 0.001510 11 H -0.004519 0.002119 0.001510 -0.030164 0.368151 -0.025939 12 H -0.036539 0.006157 0.000248 0.005275 -0.036927 0.369244 13 H 0.000982 0.005201 -0.036491 0.360096 -0.032463 0.000943 14 H 0.005201 0.000982 0.000943 -0.032463 0.360096 -0.036492 15 C 0.003235 0.003235 0.002099 -0.000040 -0.000040 0.002100 16 C -0.028373 -0.029794 0.350000 -0.035021 -0.017158 -0.042632 17 C -0.029795 -0.028372 -0.042632 -0.017157 -0.035021 0.350002 18 H 0.000624 0.000625 0.001103 -0.000029 -0.000029 0.001103 19 H 0.000939 0.006289 -0.066005 0.000651 0.000600 0.002648 20 H 0.006289 0.000939 0.002648 0.000600 0.000651 -0.066003 21 H 0.000227 0.000227 -0.000494 0.000017 0.000017 -0.000494 22 O 0.005758 -0.001045 0.000158 0.000231 0.002868 -0.052135 23 O -0.001045 0.005758 -0.052136 0.002869 0.000231 0.000158 7 8 9 10 11 12 1 C 0.367662 -0.046813 0.006157 0.002120 -0.004519 -0.036539 2 C -0.046813 0.367662 -0.036539 -0.004519 0.002119 0.006157 3 C 0.005464 -0.042811 0.369244 -0.025940 0.001510 0.000248 4 C -0.000109 0.003035 -0.036927 0.368151 -0.030164 0.005275 5 C 0.003035 -0.000109 0.005275 -0.030164 0.368151 -0.036927 6 C -0.042811 0.005464 0.000248 0.001510 -0.025939 0.369244 7 H 0.593373 -0.006803 -0.000136 -0.000009 0.000491 -0.005625 8 H -0.006803 0.593373 -0.005625 0.000491 -0.000009 -0.000136 9 H -0.000136 -0.005625 0.607288 -0.002567 -0.000134 0.000001 10 H -0.000009 0.000491 -0.002567 0.582542 -0.009821 -0.000134 11 H 0.000491 -0.000009 -0.000134 -0.009821 0.582540 -0.002567 12 H -0.005625 -0.000136 0.000001 -0.000134 -0.002567 0.607289 13 H 0.000018 -0.000170 -0.001902 -0.036838 0.004273 -0.000161 14 H -0.000170 0.000018 -0.000161 0.004273 -0.036838 -0.001902 15 C 0.000012 0.000012 -0.000372 0.000002 0.000002 -0.000372 16 C 0.000103 0.002204 -0.036936 0.003928 0.000257 0.005441 17 C 0.002204 0.000103 0.005441 0.000257 0.003928 -0.036935 18 H 0.000091 0.000091 0.000050 0.000000 0.000000 0.000050 19 H 0.000019 -0.000178 -0.004120 -0.000234 0.000018 -0.000207 20 H -0.000178 0.000019 -0.000207 0.000018 -0.000234 -0.004120 21 H -0.000002 -0.000002 -0.000007 0.000000 0.000000 -0.000007 22 O 0.000123 -0.000026 -0.000074 0.000001 -0.000060 0.000183 23 O -0.000026 0.000123 0.000183 -0.000060 0.000001 -0.000074 13 14 15 16 17 18 1 C 0.000982 0.005201 0.003235 -0.028373 -0.029795 0.000624 2 C 0.005201 0.000982 0.003235 -0.029794 -0.028372 0.000625 3 C -0.036491 0.000943 0.002099 0.350000 -0.042632 0.001103 4 C 0.360096 -0.032463 -0.000040 -0.035021 -0.017157 -0.000029 5 C -0.032463 0.360096 -0.000040 -0.017158 -0.035021 -0.000029 6 C 0.000943 -0.036492 0.002100 -0.042632 0.350002 0.001103 7 H 0.000018 -0.000170 0.000012 0.000103 0.002204 0.000091 8 H -0.000170 0.000018 0.000012 0.002204 0.000103 0.000091 9 H -0.001902 -0.000161 -0.000372 -0.036936 0.005441 0.000050 10 H -0.036838 0.004273 0.000002 0.003928 0.000257 0.000000 11 H 0.004273 -0.036838 0.000002 0.000257 0.003928 0.000000 12 H -0.000161 -0.001902 -0.000372 0.005441 -0.036935 0.000050 13 H 0.607646 -0.008693 -0.000008 -0.005096 0.001447 -0.000001 14 H -0.008693 0.607647 -0.000008 0.001447 -0.005096 -0.000001 15 C -0.000008 -0.000008 4.620594 -0.058473 -0.058474 0.362040 16 C -0.005096 0.001447 -0.058473 4.888170 0.330849 0.004501 17 C 0.001447 -0.005096 -0.058474 0.330849 4.888172 0.004501 18 H -0.000001 -0.000001 0.362040 0.004501 0.004501 0.654574 19 H 0.006646 -0.000408 0.005850 0.362485 -0.039466 -0.000525 20 H -0.000408 0.006646 0.005849 -0.039466 0.362485 -0.000525 21 H 0.000000 0.000000 0.363141 0.000292 0.000291 -0.075108 22 O 0.000001 0.000070 0.265179 -0.033483 0.239765 -0.042914 23 O 0.000070 0.000001 0.265175 0.239767 -0.033483 -0.042912 19 20 21 22 23 1 C 0.000939 0.006289 0.000227 0.005758 -0.001045 2 C 0.006289 0.000939 0.000227 -0.001045 0.005758 3 C -0.066005 0.002648 -0.000494 0.000158 -0.052136 4 C 0.000651 0.000600 0.000017 0.000231 0.002869 5 C 0.000600 0.000651 0.000017 0.002868 0.000231 6 C 0.002648 -0.066003 -0.000494 -0.052135 0.000158 7 H 0.000019 -0.000178 -0.000002 0.000123 -0.000026 8 H -0.000178 0.000019 -0.000002 -0.000026 0.000123 9 H -0.004120 -0.000207 -0.000007 -0.000074 0.000183 10 H -0.000234 0.000018 0.000000 0.000001 -0.000060 11 H 0.000018 -0.000234 0.000000 -0.000060 0.000001 12 H -0.000207 -0.004120 -0.000007 0.000183 -0.000074 13 H 0.006646 -0.000408 0.000000 0.000001 0.000070 14 H -0.000408 0.006646 0.000000 0.000070 0.000001 15 C 0.005850 0.005849 0.363141 0.265179 0.265175 16 C 0.362485 -0.039466 0.000292 -0.033483 0.239767 17 C -0.039466 0.362485 0.000291 0.239765 -0.033483 18 H -0.000525 -0.000525 -0.075108 -0.042914 -0.042912 19 H 0.640613 -0.004715 0.001000 0.001948 -0.042576 20 H -0.004715 0.640610 0.001000 -0.042575 0.001948 21 H 0.001000 0.001000 0.665148 -0.041428 -0.041428 22 O 0.001948 -0.042575 -0.041428 8.253614 -0.044088 23 O -0.042576 0.001948 -0.041428 -0.044088 8.253616 Mulliken charges: 1 1 C -0.108860 2 C -0.108862 3 C -0.151720 4 C -0.276648 5 C -0.276649 6 C -0.151721 7 H 0.130087 8 H 0.130087 9 H 0.131818 10 H 0.146995 11 H 0.146996 12 H 0.131817 13 H 0.134908 14 H 0.134907 15 C 0.219262 16 C 0.136987 17 C 0.136985 18 H 0.132690 19 H 0.128727 20 H 0.128729 21 H 0.127609 22 O -0.512071 23 O -0.512073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021226 2 C 0.021225 3 C -0.019902 4 C 0.005254 5 C 0.005254 6 C -0.019903 15 C 0.479561 16 C 0.265715 17 C 0.265714 22 O -0.512071 23 O -0.512073 Electronic spatial extent (au): = 1353.8764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4062 Y= 0.0000 Z= -0.2913 Tot= 1.4361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0934 YY= -66.8383 ZZ= -62.2238 XY= 0.0000 XZ= -0.9867 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3749 YY= -2.1198 ZZ= 2.4947 XY= 0.0000 XZ= -0.9867 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9561 YYY= 0.0002 ZZZ= 0.0179 XYY= 6.8893 XXY= 0.0002 XXZ= 1.6246 XZZ= -5.8361 YZZ= 0.0000 YYZ= 1.6406 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -917.1914 YYYY= -446.5102 ZZZZ= -344.9008 XXXY= -0.0001 XXXZ= -3.1716 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.1978 ZZZY= -0.0001 XXYY= -253.3990 XXZZ= -223.3727 YYZZ= -128.2742 XXYZ= -0.0002 YYXZ= 1.4717 ZZXY= -0.0002 N-N= 6.739289023666D+02 E-N=-2.513118171208D+03 KE= 4.960153608778D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148353 29.025877 2 O -19.148349 29.025703 3 O -10.273177 15.888549 4 O -10.238466 15.886458 5 O -10.238277 15.895089 6 O -10.191415 15.894533 7 O -10.191387 15.885484 8 O -10.187934 15.882868 9 O -10.187754 15.889436 10 O -10.179915 15.874762 11 O -10.179063 15.888780 12 O -1.079404 2.276366 13 O -0.990561 2.733879 14 O -0.862794 1.364590 15 O -0.751528 1.623816 16 O -0.750368 1.500645 17 O -0.741710 1.481551 18 O -0.638650 1.705045 19 O -0.615228 1.659968 20 O -0.596030 1.480936 21 O -0.590997 1.390810 22 O -0.528206 1.007271 23 O -0.497319 1.584482 24 O -0.491693 1.169366 25 O -0.482680 1.450389 26 O -0.459686 1.199687 27 O -0.443514 1.458947 28 O -0.436584 1.210434 29 O -0.408793 1.229211 30 O -0.397822 1.310321 31 O -0.388886 1.583949 32 O -0.380238 1.263717 33 O -0.378191 1.373141 34 O -0.348605 1.569534 35 O -0.339021 1.512974 36 O -0.328981 2.359205 37 O -0.308291 1.468946 38 O -0.302365 1.562667 39 O -0.257956 2.100605 40 O -0.250842 1.573586 41 O -0.236740 1.764103 42 V 0.020678 1.388192 43 V 0.077112 0.919466 44 V 0.099111 1.273241 45 V 0.118784 0.928699 46 V 0.125244 1.781980 47 V 0.132897 1.012210 48 V 0.144261 1.219599 49 V 0.146909 1.255990 50 V 0.162682 1.252266 51 V 0.165348 1.459927 52 V 0.165503 1.460169 53 V 0.180290 1.148467 54 V 0.187302 1.263242 55 V 0.196455 1.332757 56 V 0.208703 1.401077 57 V 0.217646 2.112358 58 V 0.220619 1.902240 59 V 0.229600 1.287995 60 V 0.232038 1.904559 61 V 0.241483 1.345383 62 V 0.256703 1.668931 63 V 0.289940 1.809726 64 V 0.318089 2.230881 65 V 0.347339 1.932571 66 V 0.410297 1.906082 67 V 0.420948 2.502246 68 V 0.478733 1.636399 69 V 0.499544 2.073293 70 V 0.526623 2.036425 71 V 0.533707 1.779798 72 V 0.543667 2.668707 73 V 0.561406 2.299843 74 V 0.569340 2.179984 75 V 0.584701 1.964876 76 V 0.595845 2.411757 77 V 0.608255 2.312256 78 V 0.614479 2.439913 79 V 0.640125 2.742343 80 V 0.642039 2.046160 81 V 0.652386 2.517275 82 V 0.685597 2.588086 83 V 0.688987 2.268088 84 V 0.706520 2.264600 85 V 0.729884 2.129887 86 V 0.751706 2.240490 87 V 0.789431 2.241535 88 V 0.795178 2.412392 89 V 0.825426 2.448059 90 V 0.825849 2.808786 91 V 0.838847 2.591066 92 V 0.844496 2.712963 93 V 0.850376 2.577979 94 V 0.857404 2.327348 95 V 0.858025 2.708654 96 V 0.877351 2.744096 97 V 0.882971 2.417552 98 V 0.891853 2.814381 99 V 0.899217 2.580822 100 V 0.912206 2.710261 101 V 0.922101 2.550072 102 V 0.932244 2.617482 103 V 0.952228 2.711743 104 V 0.963401 2.756153 105 V 0.974741 2.525936 106 V 1.020341 2.659080 107 V 1.059303 2.729631 108 V 1.102449 2.558151 109 V 1.109766 2.545625 110 V 1.146407 2.599493 111 V 1.183974 2.505636 112 V 1.191867 2.877162 113 V 1.213910 2.246820 114 V 1.272159 2.398698 115 V 1.282127 2.401156 116 V 1.310518 2.603593 117 V 1.372708 3.026962 118 V 1.400192 2.876792 119 V 1.489140 2.635294 120 V 1.504701 2.675360 121 V 1.505516 2.682954 122 V 1.580288 2.825703 123 V 1.616077 2.814878 124 V 1.620102 2.830939 125 V 1.683486 2.865044 126 V 1.683964 2.991936 127 V 1.706844 3.038510 128 V 1.717115 3.023633 129 V 1.739339 3.069219 130 V 1.747484 2.965231 131 V 1.764111 3.048740 132 V 1.796759 3.016783 133 V 1.830496 3.170974 134 V 1.851896 3.090678 135 V 1.863313 3.097183 136 V 1.882410 3.583229 137 V 1.939679 3.451578 138 V 1.955095 3.523147 139 V 1.982540 3.317364 140 V 2.000274 3.389535 141 V 2.001331 3.353727 142 V 2.020198 3.925974 143 V 2.029458 3.686446 144 V 2.043057 3.582991 145 V 2.066802 3.733275 146 V 2.106336 3.458075 147 V 2.126164 3.509197 148 V 2.127902 3.469921 149 V 2.203579 3.706592 150 V 2.210258 3.688221 151 V 2.235944 4.003960 152 V 2.271783 3.589271 153 V 2.276088 3.812305 154 V 2.296511 3.699113 155 V 2.309677 3.625828 156 V 2.371447 3.825788 157 V 2.414665 3.800521 158 V 2.427275 3.786791 159 V 2.436699 3.941881 160 V 2.448757 3.905936 161 V 2.482896 3.901677 162 V 2.500433 3.995079 163 V 2.544358 3.964719 164 V 2.592502 4.116629 165 V 2.628998 4.308280 166 V 2.660155 4.151968 167 V 2.680422 4.228686 168 V 2.695675 4.172425 169 V 2.699140 4.307021 170 V 2.704113 4.197810 171 V 2.747983 4.406961 172 V 2.841270 4.482022 173 V 2.859289 4.379662 174 V 2.881212 4.627522 175 V 2.893889 4.610660 176 V 2.921097 4.650538 177 V 2.969969 4.502077 178 V 3.168337 5.135227 179 V 4.052188 10.871036 180 V 4.164580 10.668932 181 V 4.184527 10.239176 182 V 4.274126 10.319977 183 V 4.287345 10.261220 184 V 4.379403 10.520937 185 V 4.429695 10.533909 186 V 4.561230 10.597053 187 V 4.572559 10.679582 188 V 4.716757 11.113056 189 V 4.981976 11.880854 Total kinetic energy from orbitals= 4.960153608778D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|EO1013|19-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.6963849626,0.6769909131,1.4972856901|C,0.7036324553,-0.661327989 5,1.5021943259|C,0.7695694981,-1.2907232295,0.1303352647|C,2.045865457 3,-0.7704382471,-0.5919131622|C,2.0374260706,0.7852776874,-0.597633001 9|C,0.7555450703,1.2969869663,0.1208442636|H,0.6437845081,1.2886515206 ,2.393670805|H,0.6576240429,-1.2669295871,2.4030448094|H,0.7572183678, -2.3839713795,0.1682356621|H,2.9323351026,-1.1557169956,-0.0793316914| H,2.9196541091,1.183916,-0.0879571322|H,0.7313495259,2.3902856427,0.15 07298633|H,2.0746038058,-1.1642844519,-1.6159396534|H,2.0619054146,1.1 718665286,-1.6245316804|C,-2.428453667,-0.0138461404,0.2184989307|C,-0 .4360650811,-0.781565341,-0.6978780578|C,-0.4444779003,0.7687351807,-0 .7035520474|H,-2.625836602,-0.0109766617,1.3000135592|H,-0.3823337362, -1.1915879386,-1.7158304479|H,-0.3951894223,1.1718641659,-1.724478184| H,-3.3822995249,-0.0210225067,-0.3314910221|O,-1.6922331434,1.13991915 74,-0.1302554462|O,-1.6797500436,-1.1620798141,-0.1218731269||Version= EM64W-G09RevD.01|State=1-A|HF=-500.5850734|RMSD=5.658e-009|RMSF=1.131e -006|Dipole=0.5516701,0.0025603,-0.1219382|Quadrupole=-0.2978636,-1.57 5976,1.8738395,0.0043393,-0.7049847,0.0087028|PG=C01 [X(C9H12O2)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 39 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 15:54:26 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6963849626,0.6769909131,1.4972856901 C,0,0.7036324553,-0.6613279895,1.5021943259 C,0,0.7695694981,-1.2907232295,0.1303352647 C,0,2.0458654573,-0.7704382471,-0.5919131622 C,0,2.0374260706,0.7852776874,-0.5976330019 C,0,0.7555450703,1.2969869663,0.1208442636 H,0,0.6437845081,1.2886515206,2.393670805 H,0,0.6576240429,-1.2669295871,2.4030448094 H,0,0.7572183678,-2.3839713795,0.1682356621 H,0,2.9323351026,-1.1557169956,-0.0793316914 H,0,2.9196541091,1.183916,-0.0879571322 H,0,0.7313495259,2.3902856427,0.1507298633 H,0,2.0746038058,-1.1642844519,-1.6159396534 H,0,2.0619054146,1.1718665286,-1.6245316804 C,0,-2.428453667,-0.0138461404,0.2184989307 C,0,-0.4360650811,-0.781565341,-0.6978780578 C,0,-0.4444779003,0.7687351807,-0.7035520474 H,0,-2.625836602,-0.0109766617,1.3000135592 H,0,-0.3823337362,-1.1915879386,-1.7158304479 H,0,-0.3951894223,1.1718641659,-1.724478184 H,0,-3.3822995249,-0.0210225067,-0.3314910221 O,0,-1.6922331434,1.1399191574,-0.1302554462 O,0,-1.6797500436,-1.1620798141,-0.1218731269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5108 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5108 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.556 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.094 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5488 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5557 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0975 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.556 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.094 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5488 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1011 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5503 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4224 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4224 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4249 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0701 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5028 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4247 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0701 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.503 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.5405 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.6048 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.3394 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.0684 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.2818 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.7713 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3668 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2306 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.546 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9933 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.8273 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.8307 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3669 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9937 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.827 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2306 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.5457 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.8307 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.5407 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.6046 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.3392 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.0685 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.2818 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.7714 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.6254 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5341 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5341 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.4841 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.4839 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 109.1647 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5677 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.5533 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 112.0942 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.7182 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 105.3218 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 108.5479 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5674 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.5537 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 112.0941 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.7187 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 105.3211 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 108.5481 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 110.0964 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 110.0958 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.4655 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.5571 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.0517 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 57.4484 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.9622 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.429 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -122.0323 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.5569 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.0519 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.4485 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.9619 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.4293 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 122.0326 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.5374 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 67.1178 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -176.1865 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.8465 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.1913 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 59.5044 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.8023 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -176.5425 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -59.8468 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 54.5384 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 177.4265 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.01 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -61.9364 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 60.9517 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -178.4848 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 177.8683 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -59.2436 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 61.3199 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.5874 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.8716 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.5849 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0014 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 118.5424 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.8741 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -118.5395 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0014 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.5358 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.8449 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.8037 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -67.1199 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.1891 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 176.5405 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 176.1845 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.5065 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 59.845 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -54.5398 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -177.4286 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 62.0074 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 61.935 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -60.9538 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 178.4822 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -177.8695 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 59.2417 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -61.3223 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 119.7938 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -119.9706 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -0.1342 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -119.7925 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 119.972 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 0.1354 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0011 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.5972 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -120.7474 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.5944 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0017 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 117.6571 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 120.7503 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -117.6536 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0018 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 118.9958 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -0.0825 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -119.8595 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -118.9978 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 0.0795 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 119.8569 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 0.696385 0.676991 1.497286 2 6 0 0.703632 -0.661328 1.502194 3 6 0 0.769569 -1.290723 0.130335 4 6 0 2.045865 -0.770438 -0.591913 5 6 0 2.037426 0.785278 -0.597633 6 6 0 0.755545 1.296987 0.120844 7 1 0 0.643785 1.288652 2.393671 8 1 0 0.657624 -1.266930 2.403045 9 1 0 0.757218 -2.383971 0.168236 10 1 0 2.932335 -1.155717 -0.079332 11 1 0 2.919654 1.183916 -0.087957 12 1 0 0.731350 2.390286 0.150730 13 1 0 2.074604 -1.164284 -1.615940 14 1 0 2.061905 1.171867 -1.624532 15 6 0 -2.428454 -0.013846 0.218499 16 6 0 -0.436065 -0.781565 -0.697878 17 6 0 -0.444478 0.768735 -0.703552 18 1 0 -2.625837 -0.010977 1.300014 19 1 0 -0.382334 -1.191588 -1.715830 20 1 0 -0.395189 1.171864 -1.724478 21 1 0 -3.382300 -0.021023 -0.331491 22 8 0 -1.692233 1.139919 -0.130255 23 8 0 -1.679750 -1.162080 -0.121873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338348 0.000000 3 C 2.397042 1.510789 0.000000 4 C 2.877655 2.489735 1.556043 0.000000 5 C 2.489739 2.877664 2.539129 1.555749 0.000000 6 C 1.510790 2.397044 2.587766 2.539133 1.556045 7 H 1.086463 2.144932 3.433902 3.888366 3.338191 8 H 2.144931 1.086463 2.275589 3.338187 3.888377 9 H 3.337599 2.179408 1.093975 2.200438 3.502803 10 H 3.293025 2.777186 2.177095 1.094079 2.199309 11 H 2.777210 3.293062 3.285476 2.199313 1.094079 12 H 2.179407 3.337599 3.681264 3.502805 2.200439 13 H 3.870653 3.443151 2.183707 1.097529 2.199801 14 H 3.443151 3.870649 3.288471 2.199797 1.097530 15 C 3.446327 3.446313 3.444639 4.609635 4.609637 16 C 2.868549 2.480662 1.548785 2.484216 2.929711 17 C 2.480660 2.868546 2.531926 2.929732 2.484218 18 H 3.398437 3.398411 3.812438 5.097153 5.097166 19 H 3.870315 3.437467 2.178311 2.708636 3.318675 20 H 3.437470 3.870325 3.295654 3.318733 2.708662 21 H 4.524082 4.524073 4.366170 5.485838 5.485834 22 O 2.927232 3.413145 3.469352 4.223266 3.775523 23 O 3.413191 2.927261 2.465629 3.775517 4.223263 6 7 8 9 10 6 C 0.000000 7 H 2.275588 0.000000 8 H 3.433904 2.555636 0.000000 9 H 3.681264 4.295764 2.500415 0.000000 10 H 3.285459 4.162709 3.368809 2.510185 0.000000 11 H 2.177097 3.368832 4.162753 4.179902 2.339683 12 H 1.093975 2.500410 4.295763 4.774359 4.179880 13 H 3.288494 4.913361 4.262699 2.531091 1.759813 14 H 2.183705 4.262705 4.913360 4.190490 2.926249 15 C 3.444658 3.983280 3.983257 3.970960 5.489137 16 C 2.531920 3.874216 3.323771 2.177564 3.445099 17 C 1.548785 3.323766 3.874210 3.484774 3.936500 18 H 3.812473 3.684500 3.684455 4.284517 5.840060 19 H 3.295625 4.908412 4.248802 2.504009 3.696815 20 H 2.178316 4.248795 4.908419 4.189794 4.381388 21 H 4.366178 5.034988 5.034973 4.792584 6.420726 22 O 2.465632 3.442282 4.210981 4.301943 5.163252 23 O 3.469378 4.211040 3.442313 2.741532 4.612286 11 12 13 14 15 11 H 0.000000 12 H 2.510175 0.000000 13 H 2.926241 4.190516 0.000000 14 H 1.759812 2.531102 2.336201 0.000000 15 C 5.489154 3.970995 4.996619 4.996599 0.000000 16 C 3.936492 3.484771 2.700513 3.303701 2.323521 17 C 3.445100 2.177566 3.303754 2.700495 2.323526 18 H 5.840094 4.284578 5.650402 5.650399 1.099383 19 H 4.381337 4.189768 2.459119 3.401258 3.052100 20 H 3.696828 2.504006 3.401360 2.459127 3.052087 21 H 6.420732 4.792604 5.721420 5.721390 1.101073 22 O 4.612291 2.741555 4.658935 4.040723 1.412383 23 O 5.163271 4.301978 4.040719 4.658892 1.412392 16 17 18 19 20 16 C 0.000000 17 C 1.550334 0.000000 18 H 3.062756 3.062769 0.000000 19 H 1.098741 2.207133 3.939856 0.000000 20 H 2.207140 1.098741 3.939854 2.363503 0.000000 21 H 3.064794 3.064791 1.798373 3.505198 3.505170 22 O 2.364795 1.422441 2.059574 3.108989 2.055453 23 O 1.422436 2.364803 2.059582 2.055446 3.108976 21 22 23 21 H 0.000000 22 O 2.060244 0.000000 23 O 2.060249 2.302048 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 0.665659 0.669203 1.478374 2 6 0 0.665643 -0.669144 1.478401 3 6 0 0.746430 -1.293880 0.105206 4 6 0 2.034995 -0.777897 -0.598094 5 6 0 2.034998 0.777852 -0.598139 6 6 0 0.746448 1.293886 0.105155 7 1 0 0.604434 1.277866 2.376251 8 1 0 0.604405 -1.277769 2.376302 9 1 0 0.727697 -2.387176 0.138873 10 1 0 2.912487 -1.169847 -0.075225 11 1 0 2.912503 1.169836 -0.075316 12 1 0 0.727737 2.387183 0.138783 13 1 0 2.075228 -1.168155 -1.623106 14 1 0 2.075208 1.168046 -1.623177 15 6 0 -2.445571 0.000002 0.155653 16 6 0 -0.445331 -0.775170 -0.737041 17 6 0 -0.445331 0.775164 -0.737060 18 1 0 -2.657298 -0.000003 1.234455 19 1 0 -0.380275 -1.181762 -1.755708 20 1 0 -0.380305 1.181741 -1.755735 21 1 0 -3.392044 0.000008 -0.406975 22 8 0 -1.698585 1.151020 -0.179002 23 8 0 -1.698593 -1.151028 -0.179018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0579586 1.1514646 1.0440989 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.257912266832 1.264610611990 2.793722216410 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.257912266832 1.264610611990 2.793722216410 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.257912266832 1.264610611990 2.793722216410 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.257912266832 1.264610611990 2.793722216410 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.257883662399 -1.264499686208 2.793772224212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.257883662399 -1.264499686208 2.793772224212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.257883662399 -1.264499686208 2.793772224212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.257883662399 -1.264499686208 2.793772224212 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.410547572053 -2.445078430361 0.198811025796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.410547572053 -2.445078430361 0.198811025796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.410547572053 -2.445078430361 0.198811025796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.410547572053 -2.445078430361 0.198811025796 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.845583631665 -1.470012087468 -1.130233543470 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.845583631665 -1.470012087468 -1.130233543470 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.845583631665 -1.470012087468 -1.130233543470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.845583631665 -1.470012087468 -1.130233543470 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.845589627303 1.469928095329 -1.130318198726 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.845589627303 1.469928095329 -1.130318198726 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.845589627303 1.469928095329 -1.130318198726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.845589627303 1.469928095329 -1.130318198726 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.410582058273 2.445089856274 0.198714254914 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.410582058273 2.445089856274 0.198714254914 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.410582058273 2.445089856274 0.198714254914 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.410582058273 2.445089856274 0.198714254914 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.142214873311 2.414817288964 4.490463218954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.142214873311 2.414817288964 4.490463218954 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.142160452839 -2.414634415523 4.490560112592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.142160452839 -2.414634415523 4.490560112592 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.375148134643 -4.511108474821 0.262431380092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.375148134643 -4.511108474821 0.262431380092 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.503801889898 -2.210691264876 -0.142154879266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.503801889898 -2.210691264876 -0.142154879266 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.503832195682 2.210669331876 -0.142326140045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.503832195682 2.210669331876 -0.142326140045 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.375222706222 4.511122870135 0.262262147591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.375222706222 4.511122870135 0.262262147591 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.921613324292 -2.207493439935 -3.067226531719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.921613324292 -2.207493439935 -3.067226531719 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.921574533847 2.207287190715 -3.067359566635 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.921574533847 2.207287190715 -3.067359566635 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.621458699536 0.000003501548 0.294141714291 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.621458699536 0.000003501548 0.294141714291 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.621458699536 0.000003501548 0.294141714291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.621458699536 0.000003501548 0.294141714291 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.841553530002 -1.464858083992 -1.392805347531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.841553530002 -1.464858083992 -1.392805347531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.841553530002 -1.464858083992 -1.392805347531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.841553530002 -1.464858083992 -1.392805347531 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.841553516246 1.464848081823 -1.392840764733 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.841553516246 1.464848081823 -1.392840764733 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.841553516246 1.464848081823 -1.392840764733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.841553516246 1.464848081823 -1.392840764733 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.021565149843 -0.000005251604 2.332782028386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.021565149843 -0.000005251604 2.332782028386 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.718615775751 -2.233205889507 -3.317807704011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.718615775751 -2.233205889507 -3.317807704011 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.718672953438 2.233167282681 -3.317858053177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.718672953438 2.233167282681 -3.317858053177 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.410034544102 0.000014602988 -0.769070916379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.410034544102 0.000014602988 -0.769070916379 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.209859534328 2.175112019906 -0.338265502585 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.209859534328 2.175112019906 -0.338265502585 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.209859534328 2.175112019906 -0.338265502585 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.209859534328 2.175112019906 -0.338265502585 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.209875231178 -2.175128392993 -0.338294070335 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.209875231178 -2.175128392993 -0.338294070335 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.209875231178 -2.175128392993 -0.338294070335 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.209875231178 -2.175128392993 -0.338294070335 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9289023666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.78D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\endo_product_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585073428 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.45D+01 3.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 8.67D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-01 5.78D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.20D-04 2.42D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.13D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.56D-10 2.50D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.75D-13 1.01D-07. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 88.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14835 -19.14835 -10.27318 -10.23847 -10.23828 Alpha occ. eigenvalues -- -10.19142 -10.19139 -10.18793 -10.18775 -10.17991 Alpha occ. eigenvalues -- -10.17906 -1.07940 -0.99056 -0.86279 -0.75153 Alpha occ. eigenvalues -- -0.75037 -0.74171 -0.63865 -0.61523 -0.59603 Alpha occ. eigenvalues -- -0.59100 -0.52821 -0.49732 -0.49169 -0.48268 Alpha occ. eigenvalues -- -0.45969 -0.44351 -0.43658 -0.40879 -0.39782 Alpha occ. eigenvalues -- -0.38889 -0.38024 -0.37819 -0.34860 -0.33902 Alpha occ. eigenvalues -- -0.32898 -0.30829 -0.30236 -0.25796 -0.25084 Alpha occ. eigenvalues -- -0.23674 Alpha virt. eigenvalues -- 0.02068 0.07711 0.09911 0.11878 0.12524 Alpha virt. eigenvalues -- 0.13290 0.14426 0.14691 0.16268 0.16535 Alpha virt. eigenvalues -- 0.16550 0.18029 0.18730 0.19646 0.20870 Alpha virt. eigenvalues -- 0.21765 0.22062 0.22960 0.23204 0.24148 Alpha virt. eigenvalues -- 0.25670 0.28994 0.31809 0.34734 0.41030 Alpha virt. eigenvalues -- 0.42095 0.47873 0.49954 0.52662 0.53371 Alpha virt. eigenvalues -- 0.54367 0.56141 0.56934 0.58470 0.59585 Alpha virt. eigenvalues -- 0.60826 0.61448 0.64012 0.64204 0.65239 Alpha virt. eigenvalues -- 0.68560 0.68899 0.70652 0.72988 0.75171 Alpha virt. eigenvalues -- 0.78943 0.79518 0.82543 0.82585 0.83885 Alpha virt. eigenvalues -- 0.84450 0.85038 0.85740 0.85802 0.87735 Alpha virt. eigenvalues -- 0.88297 0.89185 0.89922 0.91221 0.92210 Alpha virt. eigenvalues -- 0.93224 0.95223 0.96340 0.97474 1.02034 Alpha virt. eigenvalues -- 1.05930 1.10245 1.10977 1.14641 1.18397 Alpha virt. eigenvalues -- 1.19187 1.21391 1.27216 1.28213 1.31052 Alpha virt. eigenvalues -- 1.37271 1.40019 1.48914 1.50470 1.50552 Alpha virt. eigenvalues -- 1.58029 1.61608 1.62010 1.68349 1.68396 Alpha virt. eigenvalues -- 1.70684 1.71711 1.73934 1.74748 1.76411 Alpha virt. eigenvalues -- 1.79676 1.83050 1.85190 1.86331 1.88241 Alpha virt. eigenvalues -- 1.93968 1.95509 1.98254 2.00027 2.00133 Alpha virt. eigenvalues -- 2.02020 2.02946 2.04306 2.06680 2.10634 Alpha virt. eigenvalues -- 2.12616 2.12790 2.20358 2.21026 2.23594 Alpha virt. eigenvalues -- 2.27178 2.27609 2.29651 2.30968 2.37145 Alpha virt. eigenvalues -- 2.41466 2.42727 2.43670 2.44876 2.48290 Alpha virt. eigenvalues -- 2.50043 2.54436 2.59250 2.62900 2.66015 Alpha virt. eigenvalues -- 2.68042 2.69567 2.69914 2.70411 2.74798 Alpha virt. eigenvalues -- 2.84127 2.85929 2.88121 2.89389 2.92110 Alpha virt. eigenvalues -- 2.96997 3.16834 4.05219 4.16458 4.18453 Alpha virt. eigenvalues -- 4.27413 4.28734 4.37940 4.42970 4.56123 Alpha virt. eigenvalues -- 4.57256 4.71676 4.98198 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14835 -19.14835 -10.27318 -10.23847 -10.23828 1 1 C 1S 0.00002 0.00000 -0.00004 -0.00015 0.00020 2 2S 0.00005 -0.00004 -0.00007 -0.00034 0.00058 3 2PX -0.00005 -0.00004 0.00006 0.00003 0.00004 4 2PY 0.00001 0.00003 0.00002 0.00009 0.00006 5 2PZ -0.00003 0.00000 -0.00002 0.00016 -0.00023 6 3S -0.00048 0.00012 0.00080 0.00033 -0.00290 7 3PX 0.00009 0.00000 -0.00008 -0.00006 0.00011 8 3PY 0.00015 -0.00004 0.00015 -0.00041 0.00208 9 3PZ 0.00015 -0.00011 -0.00029 -0.00057 0.00102 10 4XX 0.00006 0.00001 -0.00008 -0.00012 0.00015 11 4YY 0.00005 0.00002 -0.00003 -0.00010 0.00021 12 4ZZ 0.00004 0.00001 -0.00001 -0.00010 0.00015 13 4XY -0.00003 0.00000 -0.00001 0.00006 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00009 -0.00012 15 4YZ 0.00000 0.00000 -0.00001 -0.00004 -0.00007 16 2 C 1S -0.00002 0.00000 -0.00004 -0.00014 -0.00020 17 2S -0.00005 -0.00004 -0.00007 -0.00033 -0.00058 18 2PX 0.00005 -0.00004 0.00006 0.00003 -0.00004 19 2PY 0.00001 -0.00003 -0.00002 -0.00009 0.00006 20 2PZ 0.00003 0.00000 -0.00002 0.00016 0.00023 21 3S 0.00048 0.00012 0.00080 0.00031 0.00290 22 3PX -0.00009 0.00000 -0.00008 -0.00006 -0.00011 23 3PY 0.00015 0.00004 -0.00015 0.00039 0.00208 24 3PZ -0.00015 -0.00011 -0.00029 -0.00057 -0.00102 25 4XX -0.00006 0.00001 -0.00008 -0.00012 -0.00015 26 4YY -0.00005 0.00002 -0.00003 -0.00010 -0.00021 27 4ZZ -0.00004 0.00001 -0.00001 -0.00010 -0.00015 28 4XY -0.00003 0.00000 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00009 0.00012 30 4YZ 0.00000 0.00000 0.00001 0.00004 -0.00007 31 3 C 1S -0.00001 0.00000 0.00004 0.00136 0.00131 32 2S -0.00005 0.00002 0.00014 -0.00014 -0.00045 33 2PX 0.00004 -0.00006 -0.00001 0.00007 -0.00022 34 2PY -0.00002 0.00000 0.00003 -0.00004 -0.00002 35 2PZ -0.00003 0.00002 0.00003 -0.00002 -0.00029 36 3S -0.00022 0.00034 -0.00080 0.00269 0.00604 37 3PX -0.00021 0.00027 0.00029 -0.00162 -0.00278 38 3PY -0.00001 -0.00002 -0.00052 0.00030 0.00162 39 3PZ 0.00006 -0.00032 -0.00055 -0.00052 -0.00017 40 4XX -0.00001 -0.00002 0.00001 -0.00020 -0.00013 41 4YY -0.00002 0.00000 0.00002 -0.00009 -0.00020 42 4ZZ -0.00002 0.00001 0.00003 -0.00021 -0.00024 43 4XY -0.00002 0.00002 0.00004 0.00000 -0.00008 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00007 45 4YZ -0.00001 -0.00001 -0.00003 0.00002 0.00002 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00005 -0.00017 -0.00022 48 2PX 0.00003 -0.00001 0.00003 0.00009 0.00014 49 2PY 0.00001 0.00002 -0.00003 -0.00003 0.00004 50 2PZ 0.00002 -0.00001 0.00002 0.00008 0.00002 51 3S 0.00067 -0.00058 0.00001 0.00054 0.00060 52 3PX -0.00045 0.00029 -0.00022 -0.00046 -0.00092 53 3PY 0.00010 0.00008 0.00019 -0.00006 -0.00031 54 3PZ -0.00010 -0.00001 -0.00002 -0.00039 -0.00075 55 4XX -0.00001 0.00001 0.00000 0.00002 0.00000 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00003 0.00005 -0.00002 -0.00006 -0.00009 58 4XY 0.00000 -0.00002 -0.00001 0.00001 -0.00004 59 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00005 60 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00005 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00005 -0.00018 0.00022 63 2PX -0.00003 -0.00001 0.00003 0.00009 -0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00003 0.00004 65 2PZ -0.00002 -0.00001 0.00002 0.00008 -0.00002 66 3S -0.00068 -0.00057 0.00001 0.00054 -0.00060 67 3PX 0.00045 0.00029 -0.00022 -0.00046 0.00091 68 3PY 0.00010 -0.00008 -0.00019 0.00007 -0.00031 69 3PZ 0.00010 -0.00001 -0.00002 -0.00039 0.00075 70 4XX 0.00001 0.00001 0.00000 0.00002 0.00000 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00003 0.00005 -0.00002 -0.00006 0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00001 -0.00004 74 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00005 75 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 76 6 C 1S 0.00001 0.00000 0.00004 0.00136 -0.00130 77 2S 0.00005 0.00002 0.00014 -0.00014 0.00045 78 2PX -0.00004 -0.00006 -0.00001 0.00007 0.00022 79 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 80 2PZ 0.00003 0.00002 0.00003 -0.00002 0.00029 81 3S 0.00022 0.00034 -0.00080 0.00272 -0.00603 82 3PX 0.00021 0.00027 0.00029 -0.00164 0.00277 83 3PY -0.00001 0.00002 0.00052 -0.00031 0.00161 84 3PZ -0.00006 -0.00032 -0.00055 -0.00053 0.00017 85 4XX 0.00001 -0.00002 0.00001 -0.00021 0.00013 86 4YY 0.00002 0.00000 0.00002 -0.00009 0.00020 87 4ZZ 0.00002 0.00001 0.00003 -0.00021 0.00024 88 4XY -0.00002 -0.00002 -0.00004 0.00000 -0.00008 89 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00007 90 4YZ -0.00001 0.00001 0.00003 -0.00002 0.00002 91 7 H 1S 0.00000 0.00000 -0.00002 0.00008 -0.00007 92 2S -0.00001 0.00007 -0.00004 0.00027 -0.00055 93 8 H 1S 0.00000 0.00000 -0.00002 0.00008 0.00008 94 2S 0.00001 0.00007 -0.00004 0.00026 0.00056 95 9 H 1S -0.00001 0.00001 0.00001 -0.00015 -0.00015 96 2S 0.00003 -0.00003 -0.00016 0.00005 0.00002 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 98 2S 0.00014 -0.00005 0.00012 0.00041 0.00062 99 11 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 100 2S -0.00014 -0.00005 0.00012 0.00042 -0.00061 101 12 H 1S 0.00001 0.00001 0.00001 -0.00015 0.00015 102 2S -0.00003 -0.00003 -0.00016 0.00005 -0.00002 103 13 H 1S -0.00006 0.00004 -0.00002 -0.00004 -0.00011 104 2S -0.00004 0.00004 0.00004 -0.00043 -0.00052 105 14 H 1S 0.00006 0.00004 -0.00002 -0.00004 0.00011 106 2S 0.00004 0.00004 0.00004 -0.00043 0.00052 107 15 C 1S 0.00000 0.00002 0.99303 0.00007 0.00000 108 2S 0.00000 0.00038 0.04859 -0.00060 0.00000 109 2PX 0.00000 0.00025 0.00090 0.00002 0.00000 110 2PY 0.00045 0.00000 0.00000 0.00000 0.00014 111 2PZ 0.00000 -0.00011 -0.00038 -0.00004 0.00000 112 3S -0.00001 -0.00282 -0.01337 0.00248 0.00001 113 3PX 0.00000 -0.00080 -0.00025 0.00129 0.00000 114 3PY -0.00127 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00030 -0.00008 -0.00036 0.00000 116 4XX 0.00000 0.00012 -0.00872 0.00012 0.00000 117 4YY 0.00000 0.00039 -0.00870 -0.00001 0.00000 118 4ZZ 0.00000 0.00003 -0.00881 -0.00016 0.00000 119 4XY 0.00016 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00006 -0.00005 -0.00016 0.00000 121 4YZ -0.00008 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00000 0.00000 -0.00017 0.70009 0.70469 123 2S -0.00008 0.00019 -0.00038 0.03496 0.03664 124 2PX 0.00026 -0.00019 -0.00001 -0.00040 -0.00028 125 2PY 0.00010 -0.00010 -0.00016 0.00006 -0.00006 126 2PZ -0.00011 0.00009 0.00000 0.00035 0.00046 127 3S 0.00138 -0.00136 0.00122 -0.01016 -0.02586 128 3PX -0.00131 0.00061 -0.00092 -0.00031 -0.00046 129 3PY -0.00035 0.00042 0.00048 0.00069 -0.00491 130 3PZ 0.00040 -0.00025 0.00072 -0.00118 -0.00450 131 4XX -0.00017 0.00011 0.00013 -0.00610 -0.00585 132 4YY -0.00009 0.00001 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00002 -0.00009 -0.00609 -0.00574 134 4XY -0.00006 0.00008 -0.00003 0.00007 -0.00001 135 4XZ 0.00006 -0.00005 -0.00013 -0.00009 -0.00007 136 4YZ 0.00003 -0.00004 0.00000 0.00009 -0.00002 137 17 C 1S 0.00000 0.00000 -0.00017 0.70431 -0.70047 138 2S 0.00008 0.00019 -0.00038 0.03518 -0.03643 139 2PX -0.00026 -0.00019 -0.00001 -0.00040 0.00028 140 2PY 0.00010 0.00010 0.00016 -0.00006 -0.00006 141 2PZ 0.00011 0.00009 0.00000 0.00036 -0.00046 142 3S -0.00138 -0.00135 0.00122 -0.01031 0.02580 143 3PX 0.00131 0.00060 -0.00092 -0.00032 0.00046 144 3PY -0.00035 -0.00042 -0.00048 -0.00066 -0.00491 145 3PZ -0.00041 -0.00025 0.00072 -0.00121 0.00449 146 4XX 0.00017 0.00010 0.00013 -0.00614 0.00581 147 4YY 0.00009 0.00001 -0.00007 -0.00646 0.00579 148 4ZZ 0.00004 0.00002 -0.00009 -0.00613 0.00570 149 4XY -0.00006 -0.00008 0.00003 -0.00007 -0.00001 150 4XZ -0.00006 -0.00005 -0.00013 -0.00009 0.00007 151 4YZ 0.00003 0.00004 0.00000 -0.00009 -0.00003 152 18 H 1S 0.00000 0.00016 -0.00011 -0.00007 0.00000 153 2S 0.00000 0.00006 0.00272 -0.00020 0.00000 154 19 H 1S -0.00006 0.00008 0.00004 -0.00018 0.00017 155 2S -0.00002 0.00006 0.00017 0.00163 0.00108 156 20 H 1S 0.00006 0.00008 0.00004 -0.00017 -0.00017 157 2S 0.00002 0.00006 0.00017 0.00164 -0.00107 158 21 H 1S 0.00000 0.00015 -0.00015 -0.00006 0.00000 159 2S 0.00000 0.00001 0.00256 0.00005 0.00000 160 22 O 1S 0.70402 0.69985 -0.00006 -0.00007 0.00017 161 2S 0.01821 0.01816 0.00005 -0.00011 0.00059 162 2PX 0.00017 0.00015 0.00010 -0.00010 0.00006 163 2PY -0.00062 -0.00058 0.00001 0.00000 -0.00002 164 2PZ -0.00008 -0.00008 -0.00005 0.00004 0.00000 165 3S 0.00949 0.00934 0.00086 0.00113 -0.00519 166 3PX 0.00025 0.00027 -0.00064 0.00059 -0.00137 167 3PY -0.00021 -0.00037 0.00043 0.00037 0.00058 168 3PZ -0.00010 -0.00007 0.00029 -0.00011 0.00003 169 4XX -0.00587 -0.00584 -0.00017 -0.00039 0.00053 170 4YY -0.00586 -0.00591 -0.00048 -0.00005 0.00045 171 4ZZ -0.00585 -0.00579 0.00009 -0.00015 0.00038 172 4XY -0.00001 -0.00002 -0.00023 0.00006 -0.00011 173 4XZ 0.00001 0.00004 0.00015 0.00023 -0.00029 174 4YZ 0.00001 0.00001 0.00011 -0.00006 0.00009 175 23 O 1S -0.69985 0.70402 -0.00006 -0.00007 -0.00017 176 2S -0.01810 0.01827 0.00005 -0.00011 -0.00059 177 2PX -0.00017 0.00015 0.00010 -0.00010 -0.00006 178 2PY -0.00061 0.00058 -0.00001 0.00000 -0.00002 179 2PZ 0.00008 -0.00008 -0.00005 0.00004 0.00000 180 3S -0.00944 0.00940 0.00086 0.00110 0.00520 181 3PX -0.00025 0.00027 -0.00064 0.00059 0.00137 182 3PY -0.00020 0.00037 -0.00043 -0.00037 0.00057 183 3PZ 0.00010 -0.00007 0.00029 -0.00011 -0.00003 184 4XX 0.00583 -0.00587 -0.00017 -0.00039 -0.00053 185 4YY 0.00583 -0.00594 -0.00048 -0.00005 -0.00045 186 4ZZ 0.00582 -0.00582 0.00009 -0.00015 -0.00038 187 4XY -0.00001 0.00002 0.00023 -0.00006 -0.00011 188 4XZ -0.00001 0.00004 0.00015 0.00023 0.00029 189 4YZ 0.00001 -0.00001 -0.00011 0.00006 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19142 -10.19139 -10.18793 -10.18775 -10.17991 1 1 C 1S 0.00742 0.00758 -0.00087 0.00074 0.70192 2 2S 0.00018 0.00019 -0.00036 0.00048 0.03487 3 2PX 0.00003 0.00001 -0.00004 0.00000 -0.00002 4 2PY -0.00007 -0.00001 0.00010 0.00005 0.00012 5 2PZ -0.00022 0.00001 0.00013 -0.00015 -0.00032 6 3S 0.01115 0.00284 0.00051 -0.00285 -0.00698 7 3PX 0.00042 0.00005 0.00008 -0.00016 0.00005 8 3PY -0.00127 0.00055 -0.00034 0.00146 -0.00031 9 3PZ -0.00662 -0.00129 -0.00062 0.00139 0.00114 10 4XX -0.00013 -0.00018 -0.00010 0.00011 -0.00670 11 4YY -0.00011 -0.00009 -0.00008 0.00013 -0.00656 12 4ZZ -0.00008 -0.00019 -0.00008 0.00007 -0.00659 13 4XY -0.00002 -0.00002 -0.00004 0.00005 -0.00001 14 4XZ -0.00003 0.00000 -0.00006 0.00007 -0.00003 15 4YZ 0.00011 0.00017 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128 3PX 0.13945 129 3PY 0.23267 130 3PZ 0.25090 131 4XX 0.00573 132 4YY -0.00076 133 4ZZ 0.00736 134 4XY 0.01070 135 4XZ 0.01538 136 4YZ 0.00792 137 17 C 1S 1.99262 138 2S 0.69847 139 2PX 0.60780 140 2PY 0.70814 141 2PZ 0.70978 142 3S 0.47685 143 3PX 0.13946 144 3PY 0.23267 145 3PZ 0.25090 146 4XX 0.00573 147 4YY -0.00076 148 4ZZ 0.00736 149 4XY 0.01070 150 4XZ 0.01538 151 4YZ 0.00792 152 18 H 1S 0.54263 153 2S 0.32468 154 19 H 1S 0.53934 155 2S 0.33193 156 20 H 1S 0.53934 157 2S 0.33193 158 21 H 1S 0.54292 159 2S 0.32948 160 22 O 1S 1.99231 161 2S 0.89147 162 2PX 0.86884 163 2PY 0.95408 164 2PZ 1.09952 165 3S 1.01985 166 3PX 0.46091 167 3PY 0.56270 168 3PZ 0.65322 169 4XX 0.00685 170 4YY -0.00233 171 4ZZ -0.01233 172 4XY 0.00843 173 4XZ 0.00407 174 4YZ 0.00448 175 23 O 1S 1.99231 176 2S 0.89147 177 2PX 0.86884 178 2PY 0.95408 179 2PZ 1.09952 180 3S 1.01985 181 3PX 0.46091 182 3PY 0.56270 183 3PZ 0.65322 184 4XX 0.00685 185 4YY -0.00233 186 4ZZ -0.01233 187 4XY 0.00843 188 4XZ 0.00407 189 4YZ 0.00448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932118 0.669801 -0.046491 -0.029505 -0.028479 0.359306 2 C 0.669801 4.932117 0.359306 -0.028479 -0.029506 -0.046491 3 C -0.046491 0.359306 5.076096 0.331512 -0.044835 0.009222 4 C -0.029505 -0.028479 0.331512 5.107075 0.351866 -0.044835 5 C -0.028479 -0.029506 -0.044835 0.351866 5.107074 0.331515 6 C 0.359306 -0.046491 0.009222 -0.044835 0.331515 5.076091 7 H 0.367662 -0.046813 0.005464 -0.000109 0.003035 -0.042811 8 H -0.046813 0.367662 -0.042811 0.003035 -0.000109 0.005464 9 H 0.006157 -0.036539 0.369244 -0.036927 0.005275 0.000248 10 H 0.002120 -0.004519 -0.025940 0.368151 -0.030164 0.001510 11 H -0.004519 0.002119 0.001510 -0.030164 0.368151 -0.025939 12 H -0.036539 0.006157 0.000248 0.005275 -0.036927 0.369244 13 H 0.000982 0.005201 -0.036491 0.360096 -0.032463 0.000943 14 H 0.005201 0.000982 0.000943 -0.032463 0.360096 -0.036492 15 C 0.003235 0.003235 0.002099 -0.000040 -0.000040 0.002100 16 C -0.028373 -0.029794 0.350000 -0.035021 -0.017158 -0.042632 17 C -0.029795 -0.028372 -0.042632 -0.017157 -0.035021 0.350002 18 H 0.000624 0.000625 0.001103 -0.000029 -0.000029 0.001103 19 H 0.000939 0.006289 -0.066005 0.000651 0.000600 0.002648 20 H 0.006289 0.000939 0.002648 0.000600 0.000651 -0.066003 21 H 0.000227 0.000227 -0.000494 0.000017 0.000017 -0.000494 22 O 0.005758 -0.001045 0.000158 0.000231 0.002868 -0.052135 23 O -0.001045 0.005758 -0.052136 0.002869 0.000231 0.000158 7 8 9 10 11 12 1 C 0.367662 -0.046813 0.006157 0.002120 -0.004519 -0.036539 2 C -0.046813 0.367662 -0.036539 -0.004519 0.002119 0.006157 3 C 0.005464 -0.042811 0.369244 -0.025940 0.001510 0.000248 4 C -0.000109 0.003035 -0.036927 0.368151 -0.030164 0.005275 5 C 0.003035 -0.000109 0.005275 -0.030164 0.368151 -0.036927 6 C -0.042811 0.005464 0.000248 0.001510 -0.025939 0.369244 7 H 0.593373 -0.006803 -0.000136 -0.000009 0.000491 -0.005625 8 H -0.006803 0.593373 -0.005625 0.000491 -0.000009 -0.000136 9 H -0.000136 -0.005625 0.607288 -0.002567 -0.000134 0.000001 10 H -0.000009 0.000491 -0.002567 0.582542 -0.009821 -0.000134 11 H 0.000491 -0.000009 -0.000134 -0.009821 0.582540 -0.002567 12 H -0.005625 -0.000136 0.000001 -0.000134 -0.002567 0.607289 13 H 0.000018 -0.000170 -0.001902 -0.036838 0.004273 -0.000161 14 H -0.000170 0.000018 -0.000161 0.004273 -0.036838 -0.001902 15 C 0.000012 0.000012 -0.000372 0.000002 0.000002 -0.000372 16 C 0.000103 0.002204 -0.036936 0.003928 0.000257 0.005441 17 C 0.002204 0.000103 0.005441 0.000257 0.003928 -0.036935 18 H 0.000091 0.000091 0.000050 0.000000 0.000000 0.000050 19 H 0.000019 -0.000178 -0.004120 -0.000234 0.000018 -0.000207 20 H -0.000178 0.000019 -0.000207 0.000018 -0.000234 -0.004120 21 H -0.000002 -0.000002 -0.000007 0.000000 0.000000 -0.000007 22 O 0.000123 -0.000026 -0.000074 0.000001 -0.000060 0.000183 23 O -0.000026 0.000123 0.000183 -0.000060 0.000001 -0.000074 13 14 15 16 17 18 1 C 0.000982 0.005201 0.003235 -0.028373 -0.029795 0.000624 2 C 0.005201 0.000982 0.003235 -0.029794 -0.028372 0.000625 3 C -0.036491 0.000943 0.002099 0.350000 -0.042632 0.001103 4 C 0.360096 -0.032463 -0.000040 -0.035021 -0.017157 -0.000029 5 C -0.032463 0.360096 -0.000040 -0.017158 -0.035021 -0.000029 6 C 0.000943 -0.036492 0.002100 -0.042632 0.350002 0.001103 7 H 0.000018 -0.000170 0.000012 0.000103 0.002204 0.000091 8 H -0.000170 0.000018 0.000012 0.002204 0.000103 0.000091 9 H -0.001902 -0.000161 -0.000372 -0.036936 0.005441 0.000050 10 H -0.036838 0.004273 0.000002 0.003928 0.000257 0.000000 11 H 0.004273 -0.036838 0.000002 0.000257 0.003928 0.000000 12 H -0.000161 -0.001902 -0.000372 0.005441 -0.036935 0.000050 13 H 0.607646 -0.008693 -0.000008 -0.005096 0.001447 -0.000001 14 H -0.008693 0.607647 -0.000008 0.001447 -0.005096 -0.000001 15 C -0.000008 -0.000008 4.620594 -0.058473 -0.058474 0.362040 16 C -0.005096 0.001447 -0.058473 4.888170 0.330849 0.004501 17 C 0.001447 -0.005096 -0.058474 0.330849 4.888172 0.004501 18 H -0.000001 -0.000001 0.362040 0.004501 0.004501 0.654574 19 H 0.006646 -0.000408 0.005850 0.362485 -0.039466 -0.000525 20 H -0.000408 0.006646 0.005849 -0.039466 0.362485 -0.000525 21 H 0.000000 0.000000 0.363141 0.000292 0.000291 -0.075108 22 O 0.000001 0.000070 0.265179 -0.033483 0.239765 -0.042914 23 O 0.000070 0.000001 0.265175 0.239767 -0.033483 -0.042912 19 20 21 22 23 1 C 0.000939 0.006289 0.000227 0.005758 -0.001045 2 C 0.006289 0.000939 0.000227 -0.001045 0.005758 3 C -0.066005 0.002648 -0.000494 0.000158 -0.052136 4 C 0.000651 0.000600 0.000017 0.000231 0.002869 5 C 0.000600 0.000651 0.000017 0.002868 0.000231 6 C 0.002648 -0.066003 -0.000494 -0.052135 0.000158 7 H 0.000019 -0.000178 -0.000002 0.000123 -0.000026 8 H -0.000178 0.000019 -0.000002 -0.000026 0.000123 9 H -0.004120 -0.000207 -0.000007 -0.000074 0.000183 10 H -0.000234 0.000018 0.000000 0.000001 -0.000060 11 H 0.000018 -0.000234 0.000000 -0.000060 0.000001 12 H -0.000207 -0.004120 -0.000007 0.000183 -0.000074 13 H 0.006646 -0.000408 0.000000 0.000001 0.000070 14 H -0.000408 0.006646 0.000000 0.000070 0.000001 15 C 0.005850 0.005849 0.363141 0.265179 0.265175 16 C 0.362485 -0.039466 0.000292 -0.033483 0.239767 17 C -0.039466 0.362485 0.000291 0.239765 -0.033483 18 H -0.000525 -0.000525 -0.075108 -0.042914 -0.042912 19 H 0.640613 -0.004715 0.001000 0.001948 -0.042576 20 H -0.004715 0.640610 0.001000 -0.042575 0.001948 21 H 0.001000 0.001000 0.665148 -0.041428 -0.041428 22 O 0.001948 -0.042575 -0.041428 8.253613 -0.044088 23 O -0.042576 0.001948 -0.041428 -0.044088 8.253616 Mulliken charges: 1 1 C -0.108861 2 C -0.108862 3 C -0.151720 4 C -0.276649 5 C -0.276649 6 C -0.151721 7 H 0.130087 8 H 0.130087 9 H 0.131818 10 H 0.146995 11 H 0.146996 12 H 0.131818 13 H 0.134908 14 H 0.134907 15 C 0.219263 16 C 0.136987 17 C 0.136985 18 H 0.132690 19 H 0.128727 20 H 0.128729 21 H 0.127609 22 O -0.512071 23 O -0.512073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021226 2 C 0.021225 3 C -0.019902 4 C 0.005254 5 C 0.005254 6 C -0.019903 15 C 0.479561 16 C 0.265715 17 C 0.265714 22 O -0.512071 23 O -0.512073 APT charges: 1 1 C -0.031022 2 C -0.031025 3 C 0.059289 4 C 0.090479 5 C 0.090480 6 C 0.059293 7 H 0.009884 8 H 0.009885 9 H -0.043211 10 H -0.039891 11 H -0.039891 12 H -0.043212 13 H -0.042967 14 H -0.042967 15 C 0.892734 16 C 0.443083 17 C 0.443082 18 H -0.093869 19 H -0.083397 20 H -0.083398 21 H -0.117750 22 O -0.702807 23 O -0.702801 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021138 2 C -0.021140 3 C 0.016078 4 C 0.007621 5 C 0.007622 6 C 0.016081 15 C 0.681115 16 C 0.359685 17 C 0.359684 22 O -0.702807 23 O -0.702801 Electronic spatial extent (au): = 1353.8764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4062 Y= 0.0000 Z= -0.2913 Tot= 1.4361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0934 YY= -66.8383 ZZ= -62.2238 XY= 0.0000 XZ= -0.9867 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3749 YY= -2.1198 ZZ= 2.4947 XY= 0.0000 XZ= -0.9867 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9561 YYY= 0.0002 ZZZ= 0.0179 XYY= 6.8893 XXY= 0.0002 XXZ= 1.6246 XZZ= -5.8361 YZZ= 0.0000 YYZ= 1.6406 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -917.1913 YYYY= -446.5101 ZZZZ= -344.9007 XXXY= -0.0001 XXXZ= -3.1716 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.1978 ZZZY= -0.0001 XXYY= -253.3990 XXZZ= -223.3726 YYZZ= -128.2742 XXYZ= -0.0002 YYXZ= 1.4717 ZZXY= -0.0002 N-N= 6.739289023666D+02 E-N=-2.513118182157D+03 KE= 4.960153640265D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148353 29.025877 2 O -19.148349 29.025703 3 O -10.273177 15.888549 4 O -10.238466 15.886458 5 O -10.238277 15.895089 6 O -10.191415 15.894534 7 O -10.191387 15.885483 8 O -10.187934 15.882868 9 O -10.187754 15.889436 10 O -10.179915 15.874762 11 O -10.179063 15.888780 12 O -1.079404 2.276366 13 O -0.990561 2.733879 14 O -0.862794 1.364590 15 O -0.751528 1.623816 16 O -0.750368 1.500646 17 O -0.741710 1.481551 18 O -0.638650 1.705045 19 O -0.615228 1.659969 20 O -0.596030 1.480937 21 O -0.590997 1.390809 22 O -0.528206 1.007271 23 O -0.497319 1.584482 24 O -0.491693 1.169367 25 O -0.482680 1.450389 26 O -0.459686 1.199687 27 O -0.443514 1.458947 28 O -0.436584 1.210434 29 O -0.408793 1.229211 30 O -0.397822 1.310321 31 O -0.388886 1.583949 32 O -0.380238 1.263717 33 O -0.378191 1.373141 34 O -0.348605 1.569534 35 O -0.339021 1.512975 36 O -0.328981 2.359205 37 O -0.308291 1.468946 38 O -0.302365 1.562667 39 O -0.257956 2.100605 40 O -0.250842 1.573585 41 O -0.236740 1.764104 42 V 0.020677 1.388193 43 V 0.077112 0.919466 44 V 0.099111 1.273242 45 V 0.118784 0.928699 46 V 0.125244 1.781980 47 V 0.132897 1.012210 48 V 0.144261 1.219599 49 V 0.146909 1.255991 50 V 0.162682 1.252266 51 V 0.165348 1.459927 52 V 0.165503 1.460169 53 V 0.180290 1.148467 54 V 0.187302 1.263242 55 V 0.196455 1.332757 56 V 0.208703 1.401077 57 V 0.217645 2.112357 58 V 0.220619 1.902240 59 V 0.229600 1.287995 60 V 0.232037 1.904561 61 V 0.241483 1.345383 62 V 0.256703 1.668931 63 V 0.289940 1.809726 64 V 0.318089 2.230882 65 V 0.347339 1.932571 66 V 0.410297 1.906082 67 V 0.420948 2.502246 68 V 0.478733 1.636399 69 V 0.499544 2.073292 70 V 0.526623 2.036425 71 V 0.533707 1.779798 72 V 0.543667 2.668707 73 V 0.561406 2.299843 74 V 0.569340 2.179983 75 V 0.584700 1.964876 76 V 0.595845 2.411757 77 V 0.608255 2.312256 78 V 0.614478 2.439912 79 V 0.640125 2.742343 80 V 0.642039 2.046160 81 V 0.652386 2.517275 82 V 0.685597 2.588086 83 V 0.688987 2.268088 84 V 0.706520 2.264600 85 V 0.729884 2.129887 86 V 0.751706 2.240490 87 V 0.789431 2.241535 88 V 0.795178 2.412392 89 V 0.825426 2.448059 90 V 0.825849 2.808786 91 V 0.838847 2.591066 92 V 0.844496 2.712963 93 V 0.850376 2.577979 94 V 0.857404 2.327348 95 V 0.858025 2.708654 96 V 0.877351 2.744096 97 V 0.882970 2.417552 98 V 0.891853 2.814381 99 V 0.899217 2.580822 100 V 0.912206 2.710261 101 V 0.922101 2.550072 102 V 0.932244 2.617482 103 V 0.952228 2.711743 104 V 0.963401 2.756153 105 V 0.974741 2.525936 106 V 1.020341 2.659080 107 V 1.059303 2.729631 108 V 1.102449 2.558151 109 V 1.109766 2.545625 110 V 1.146407 2.599493 111 V 1.183974 2.505635 112 V 1.191867 2.877162 113 V 1.213910 2.246820 114 V 1.272159 2.398698 115 V 1.282127 2.401156 116 V 1.310518 2.603593 117 V 1.372708 3.026962 118 V 1.400192 2.876792 119 V 1.489140 2.635294 120 V 1.504701 2.675360 121 V 1.505516 2.682954 122 V 1.580288 2.825703 123 V 1.616077 2.814878 124 V 1.620102 2.830939 125 V 1.683486 2.865044 126 V 1.683964 2.991936 127 V 1.706844 3.038510 128 V 1.717114 3.023633 129 V 1.739339 3.069219 130 V 1.747484 2.965231 131 V 1.764111 3.048740 132 V 1.796759 3.016783 133 V 1.830495 3.170974 134 V 1.851896 3.090678 135 V 1.863313 3.097183 136 V 1.882410 3.583229 137 V 1.939679 3.451578 138 V 1.955095 3.523147 139 V 1.982539 3.317364 140 V 2.000274 3.389535 141 V 2.001331 3.353727 142 V 2.020198 3.925974 143 V 2.029458 3.686446 144 V 2.043057 3.582991 145 V 2.066802 3.733275 146 V 2.106336 3.458075 147 V 2.126164 3.509197 148 V 2.127902 3.469921 149 V 2.203579 3.706592 150 V 2.210258 3.688221 151 V 2.235944 4.003961 152 V 2.271783 3.589271 153 V 2.276088 3.812305 154 V 2.296511 3.699113 155 V 2.309677 3.625828 156 V 2.371447 3.825788 157 V 2.414665 3.800521 158 V 2.427275 3.786791 159 V 2.436699 3.941881 160 V 2.448757 3.905936 161 V 2.482895 3.901677 162 V 2.500433 3.995079 163 V 2.544358 3.964719 164 V 2.592502 4.116629 165 V 2.628998 4.308280 166 V 2.660155 4.151968 167 V 2.680422 4.228686 168 V 2.695674 4.172425 169 V 2.699140 4.307021 170 V 2.704113 4.197810 171 V 2.747982 4.406961 172 V 2.841270 4.482022 173 V 2.859289 4.379662 174 V 2.881212 4.627522 175 V 2.893889 4.610659 176 V 2.921097 4.650538 177 V 2.969968 4.502077 178 V 3.168336 5.135227 179 V 4.052188 10.871036 180 V 4.164580 10.668932 181 V 4.184527 10.239176 182 V 4.274126 10.319977 183 V 4.287345 10.261219 184 V 4.379403 10.520937 185 V 4.429695 10.533909 186 V 4.561230 10.597053 187 V 4.572559 10.679582 188 V 4.716756 11.113056 189 V 4.981976 11.880854 Total kinetic energy from orbitals= 4.960153640265D+02 Exact polarizability: 92.386 0.000 87.204 -3.934 0.000 85.363 Approx polarizability: 120.658 0.000 141.629 -5.652 0.000 125.633 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 --- -142.3314 -12.2312 -7.1103 -0.0007 -0.0006 0.0006 Low frequencies --- 6.8368 84.3207 214.9234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.1585328 3.8901845 9.7939057 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 -- -142.3299 84.3157 214.9234 Red. masses -- 2.3754 5.0769 4.2854 Frc consts -- 0.0284 0.0213 0.1166 IR Inten -- 8.0516 0.1783 2.6673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.05 0.12 -0.04 0.22 0.00 0.12 2 6 -0.03 0.00 0.01 -0.05 0.12 0.04 0.22 0.00 0.12 3 6 -0.01 0.00 0.01 -0.06 0.03 0.07 0.00 0.00 0.11 4 6 0.00 0.00 0.03 0.01 -0.07 0.11 -0.08 0.00 -0.05 5 6 0.00 0.00 0.03 -0.01 -0.07 -0.11 -0.08 0.00 -0.05 6 6 -0.01 0.00 0.01 0.06 0.03 -0.07 0.00 0.00 0.11 7 1 -0.03 0.00 0.01 0.09 0.17 -0.07 0.45 0.00 0.14 8 1 -0.03 0.00 0.01 -0.09 0.17 0.07 0.45 0.00 0.14 9 1 -0.01 0.00 0.01 -0.12 0.04 0.13 0.00 0.00 0.12 10 1 -0.01 0.00 0.04 -0.04 0.01 0.26 -0.01 0.00 -0.18 11 1 -0.01 0.00 0.04 0.04 0.01 -0.26 -0.01 0.00 -0.18 12 1 -0.01 0.00 0.01 0.12 0.04 -0.13 0.00 0.00 0.12 13 1 0.02 0.00 0.03 0.11 -0.22 0.17 -0.22 0.00 -0.06 14 1 0.02 0.00 0.03 -0.11 -0.22 -0.17 -0.22 0.00 -0.06 15 6 0.12 0.00 0.23 0.00 -0.10 0.00 -0.08 0.00 -0.11 16 6 0.01 0.00 -0.02 0.03 0.04 -0.05 0.01 0.00 0.09 17 6 0.01 0.00 -0.02 -0.03 0.04 0.05 0.01 0.00 0.09 18 1 0.59 0.00 0.33 0.00 -0.34 0.00 -0.05 0.00 -0.11 19 1 0.05 0.00 -0.02 0.20 0.11 -0.06 0.14 0.02 0.09 20 1 0.05 0.00 -0.02 -0.20 0.11 0.06 0.14 -0.02 0.09 21 1 -0.12 0.00 0.64 0.00 0.06 0.00 -0.10 0.00 -0.08 22 8 -0.04 0.00 -0.13 0.05 -0.05 0.30 -0.10 0.00 -0.16 23 8 -0.04 0.00 -0.13 -0.05 -0.05 -0.30 -0.10 0.00 -0.16 4 5 6 A A A Frequencies -- 219.4748 331.5119 347.8256 Red. masses -- 1.8642 4.3178 2.5008 Frc consts -- 0.0529 0.2796 0.1783 IR Inten -- 0.1509 0.0736 0.9719 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.02 -0.05 -0.06 -0.03 0.12 0.00 -0.07 2 6 -0.03 -0.07 -0.02 0.05 -0.06 0.03 0.12 0.00 -0.07 3 6 0.00 -0.01 -0.04 0.06 -0.05 0.03 -0.03 0.00 -0.07 4 6 0.08 0.00 0.13 0.05 0.16 0.04 0.09 0.00 0.13 5 6 -0.08 0.00 -0.13 -0.05 0.16 -0.04 0.09 0.00 0.13 6 6 0.00 -0.01 0.04 -0.06 -0.05 -0.03 -0.03 0.00 -0.07 7 1 0.05 -0.09 0.04 -0.10 -0.04 -0.04 0.37 0.00 -0.05 8 1 -0.05 -0.09 -0.04 0.10 -0.04 0.04 0.37 0.00 -0.05 9 1 -0.02 -0.01 -0.08 0.28 -0.06 0.02 -0.05 0.00 -0.08 10 1 -0.01 0.19 0.42 0.04 0.26 0.12 -0.04 0.00 0.35 11 1 0.01 0.19 -0.42 -0.04 0.26 -0.12 -0.04 0.00 0.35 12 1 0.02 -0.01 0.08 -0.28 -0.06 -0.02 -0.05 0.00 -0.08 13 1 0.38 -0.18 0.21 0.17 0.11 0.06 0.35 0.00 0.14 14 1 -0.38 -0.18 -0.21 -0.17 0.11 -0.06 0.35 0.00 0.14 15 6 0.00 0.01 0.00 0.00 0.16 0.00 -0.08 0.00 0.02 16 6 0.01 0.04 -0.02 -0.05 -0.17 0.05 -0.08 0.01 -0.04 17 6 -0.01 0.04 0.02 0.05 -0.17 -0.05 -0.08 -0.01 -0.04 18 1 0.00 0.04 0.00 0.00 0.15 0.00 -0.06 0.00 0.02 19 1 -0.03 0.06 -0.03 -0.04 -0.25 0.09 -0.12 0.00 -0.04 20 1 0.03 0.06 0.03 0.04 -0.25 -0.09 -0.12 0.00 -0.04 21 1 0.00 -0.03 0.00 0.00 0.32 0.00 -0.08 0.00 0.03 22 8 -0.04 0.03 -0.05 0.19 0.02 0.08 -0.07 0.00 0.01 23 8 0.04 0.03 0.05 -0.19 0.02 -0.08 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 407.8161 479.0171 569.6436 Red. masses -- 4.3774 3.5500 4.1968 Frc consts -- 0.4289 0.4799 0.8024 IR Inten -- 0.1084 0.3962 0.7118 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.04 -0.03 0.00 0.00 -0.13 0.17 0.14 2 6 -0.27 0.03 -0.04 -0.03 0.00 0.00 0.13 0.17 -0.14 3 6 -0.13 0.04 -0.05 0.15 0.02 0.00 -0.03 0.05 -0.16 4 6 -0.09 0.12 0.01 0.18 0.01 -0.08 0.04 -0.08 -0.05 5 6 0.09 0.12 -0.01 0.18 -0.01 -0.08 -0.04 -0.08 0.05 6 6 0.13 0.04 0.05 0.15 -0.02 0.00 0.03 0.05 0.16 7 1 0.52 0.00 0.08 -0.50 0.00 -0.04 -0.28 0.03 0.23 8 1 -0.52 0.00 -0.08 -0.50 0.00 -0.04 0.28 0.03 -0.23 9 1 0.00 0.04 -0.03 0.22 0.02 0.00 -0.05 0.06 0.05 10 1 -0.14 0.06 0.06 0.18 -0.02 -0.09 -0.10 -0.07 0.19 11 1 0.14 0.06 -0.06 0.18 0.02 -0.09 0.10 -0.07 -0.19 12 1 0.00 0.04 0.03 0.22 -0.02 0.00 0.05 0.06 -0.05 13 1 -0.05 0.12 0.02 0.14 -0.02 -0.07 0.30 -0.09 -0.04 14 1 0.05 0.12 -0.02 0.14 0.02 -0.07 -0.30 -0.09 0.04 15 6 0.00 -0.05 0.00 -0.15 0.00 0.02 0.00 0.01 0.00 16 6 -0.08 -0.07 -0.04 -0.03 0.00 0.11 -0.09 -0.04 -0.08 17 6 0.08 -0.07 0.04 -0.03 0.00 0.11 0.09 -0.04 0.08 18 1 0.00 0.01 0.00 -0.12 0.00 0.03 0.00 0.05 0.00 19 1 -0.15 -0.05 -0.05 -0.04 0.04 0.09 -0.22 0.02 -0.11 20 1 0.15 -0.05 0.05 -0.04 -0.04 0.09 0.22 0.02 0.11 21 1 0.00 -0.01 0.00 -0.16 0.00 0.05 0.00 0.10 0.00 22 8 0.05 -0.09 -0.06 -0.14 0.00 -0.03 0.09 -0.07 -0.03 23 8 -0.05 -0.09 0.06 -0.14 0.00 -0.03 -0.09 -0.07 0.03 10 11 12 A A A Frequencies -- 641.9442 652.6586 735.1116 Red. masses -- 5.7185 4.1534 1.6912 Frc consts -- 1.3884 1.0424 0.5385 IR Inten -- 0.9238 0.0577 39.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.02 2 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.02 3 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 4 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 5 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 6 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 7 1 0.23 0.22 0.10 0.37 0.09 0.09 0.66 -0.02 0.05 8 1 0.23 -0.22 0.10 -0.37 0.09 -0.09 0.66 0.02 0.05 9 1 -0.05 0.30 -0.03 0.14 -0.07 0.15 0.01 -0.03 0.02 10 1 0.09 -0.09 -0.12 0.29 0.01 -0.20 0.09 -0.05 -0.10 11 1 0.09 0.09 -0.12 -0.29 0.01 0.20 0.09 0.05 -0.10 12 1 -0.05 -0.30 -0.03 -0.14 -0.07 -0.15 0.01 0.03 0.02 13 1 -0.04 -0.03 -0.05 0.11 0.02 -0.13 -0.01 0.01 -0.04 14 1 -0.04 0.03 -0.05 -0.11 0.02 0.13 -0.01 -0.01 -0.04 15 6 -0.01 0.00 0.02 0.00 0.08 0.00 0.01 0.00 -0.01 16 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.02 -0.02 0.05 17 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.02 0.02 0.05 18 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 19 1 -0.07 -0.17 -0.10 0.01 -0.06 -0.09 0.01 0.05 0.03 20 1 -0.07 0.17 -0.10 -0.01 -0.06 0.09 0.01 -0.05 0.03 21 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.01 22 8 0.01 -0.02 0.02 -0.04 0.07 0.03 -0.01 0.04 0.00 23 8 0.01 0.02 0.02 0.04 0.07 -0.03 -0.01 -0.04 0.00 13 14 15 A A A Frequencies -- 749.2070 788.8976 807.4464 Red. masses -- 9.4093 2.2379 5.3063 Frc consts -- 3.1118 0.8206 2.0383 IR Inten -- 1.0970 4.0794 5.9627 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.02 0.00 0.01 0.06 -0.05 -0.05 2 6 0.05 0.00 0.04 0.02 0.00 0.01 -0.06 -0.05 0.05 3 6 0.01 0.05 -0.02 0.05 -0.11 0.05 0.07 0.07 0.02 4 6 -0.02 0.02 -0.01 0.03 -0.02 0.07 0.17 -0.06 -0.06 5 6 -0.02 -0.02 -0.01 0.03 0.02 0.07 -0.17 -0.06 0.06 6 6 0.01 -0.05 -0.02 0.05 0.11 0.05 -0.07 0.07 -0.02 7 1 -0.23 0.05 -0.01 -0.01 -0.07 0.06 0.21 -0.02 -0.05 8 1 -0.23 -0.05 -0.01 -0.01 0.07 0.06 -0.21 -0.02 0.05 9 1 0.11 0.04 0.01 0.10 -0.11 0.12 -0.22 0.08 -0.11 10 1 -0.06 0.07 0.11 0.19 -0.20 -0.32 0.27 0.02 -0.16 11 1 -0.06 -0.07 0.11 0.19 0.20 -0.32 -0.27 0.02 0.16 12 1 0.11 -0.04 0.01 0.10 0.11 0.12 0.22 0.08 0.11 13 1 0.09 -0.05 0.03 -0.31 0.23 -0.04 0.07 0.00 -0.09 14 1 0.09 0.05 0.03 -0.31 -0.23 -0.04 -0.07 0.00 0.09 15 6 0.23 0.00 -0.10 -0.03 0.00 0.02 0.00 -0.02 0.00 16 6 -0.12 -0.13 0.01 -0.03 -0.09 -0.15 -0.01 0.21 0.14 17 6 -0.12 0.13 0.01 -0.03 0.09 -0.15 0.01 0.21 -0.14 18 1 0.29 0.00 -0.12 -0.03 0.00 0.02 0.00 0.21 0.00 19 1 -0.02 -0.02 -0.03 -0.11 -0.22 -0.10 -0.03 0.19 0.17 20 1 -0.02 0.02 -0.03 -0.11 0.22 -0.10 0.03 0.19 -0.17 21 1 0.28 0.00 -0.13 -0.04 0.00 0.02 0.00 0.16 0.00 22 8 -0.04 0.48 0.02 -0.03 0.00 0.02 0.18 -0.15 -0.05 23 8 -0.04 -0.48 0.02 -0.03 0.00 0.02 -0.18 -0.15 0.05 16 17 18 A A A Frequencies -- 833.5898 858.0863 868.3736 Red. masses -- 2.1437 2.5845 2.1359 Frc consts -- 0.8777 1.1212 0.9490 IR Inten -- 0.2498 1.5311 9.6379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 0.02 -0.03 0.13 -0.04 0.00 -0.01 2 6 0.00 0.01 -0.10 -0.02 -0.03 -0.13 -0.04 0.00 -0.01 3 6 0.03 0.12 -0.02 0.06 0.14 -0.01 0.11 0.03 0.00 4 6 -0.02 0.08 0.11 -0.05 -0.04 0.03 -0.10 0.13 0.00 5 6 -0.02 -0.08 0.11 0.05 -0.04 -0.03 -0.10 -0.13 0.00 6 6 0.03 -0.12 -0.02 -0.06 0.14 0.01 0.11 -0.03 0.00 7 1 0.04 0.02 -0.12 0.10 -0.29 0.32 0.19 0.03 -0.01 8 1 0.04 -0.02 -0.12 -0.10 -0.29 -0.32 0.19 -0.03 -0.01 9 1 0.07 0.12 -0.11 0.09 0.14 0.01 0.45 0.02 0.00 10 1 0.04 -0.24 -0.24 -0.12 -0.13 0.08 -0.10 0.35 0.17 11 1 0.04 0.24 -0.24 0.12 -0.13 -0.08 -0.10 -0.35 0.17 12 1 0.07 -0.12 -0.11 -0.09 0.14 -0.01 0.45 -0.02 0.00 13 1 -0.37 0.36 -0.01 -0.11 -0.14 0.06 0.08 -0.06 0.09 14 1 -0.37 -0.36 -0.01 0.11 -0.14 -0.06 0.08 0.06 0.09 15 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.01 16 6 0.00 0.06 0.06 0.07 -0.04 0.13 0.02 -0.08 -0.03 17 6 0.00 -0.06 0.06 -0.07 -0.04 -0.13 0.02 0.08 -0.03 18 1 0.00 0.00 0.00 0.00 0.04 0.00 -0.04 0.00 0.01 19 1 0.05 0.11 0.04 0.18 -0.23 0.21 -0.02 -0.16 0.00 20 1 0.05 -0.11 0.04 -0.18 -0.23 -0.21 -0.02 0.16 0.00 21 1 0.01 0.00 -0.01 0.00 -0.04 0.00 -0.04 0.00 0.02 22 8 0.00 0.02 -0.01 0.00 0.01 0.03 -0.02 -0.02 0.01 23 8 0.00 -0.02 -0.01 0.00 0.01 -0.03 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 924.5259 960.5997 969.8787 Red. masses -- 2.2771 2.3823 1.3442 Frc consts -- 1.1468 1.2952 0.7450 IR Inten -- 5.5132 0.0829 0.2974 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.04 0.15 -0.11 0.00 -0.03 2 6 -0.01 -0.02 0.00 -0.01 -0.04 0.15 0.11 0.00 0.03 3 6 0.10 0.05 0.02 0.01 -0.11 -0.13 0.02 0.00 -0.01 4 6 -0.03 -0.02 0.12 -0.01 0.08 0.02 -0.02 0.00 0.00 5 6 0.03 -0.02 -0.12 -0.01 -0.08 0.02 0.02 0.00 0.00 6 6 -0.10 0.05 -0.02 0.01 0.11 -0.13 -0.02 0.00 0.01 7 1 -0.11 -0.07 0.03 -0.01 0.04 0.16 0.69 0.03 0.00 8 1 0.11 -0.07 -0.03 -0.01 -0.04 0.16 -0.69 0.03 0.00 9 1 0.26 0.05 0.02 0.10 -0.12 -0.41 0.07 0.00 -0.03 10 1 0.12 -0.09 -0.17 0.00 -0.01 -0.07 -0.05 -0.02 0.03 11 1 -0.12 -0.09 0.17 0.00 0.01 -0.07 0.05 -0.02 -0.03 12 1 -0.26 0.05 -0.02 0.10 0.12 -0.41 -0.07 0.00 0.03 13 1 -0.42 -0.11 0.13 0.06 0.31 -0.07 0.01 -0.02 0.01 14 1 0.42 -0.11 -0.13 0.06 -0.31 -0.07 -0.01 -0.02 -0.01 15 6 0.00 0.08 0.00 0.03 0.00 -0.02 0.00 0.01 0.00 16 6 -0.01 0.01 -0.14 -0.03 0.04 0.03 -0.01 0.00 -0.02 17 6 0.01 0.01 0.14 -0.03 -0.04 0.03 0.01 0.00 0.02 18 1 0.00 0.09 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 19 1 -0.07 0.18 -0.20 -0.13 0.28 -0.08 -0.02 0.02 -0.03 20 1 0.07 0.18 0.20 -0.13 -0.28 -0.08 0.02 0.02 0.03 21 1 0.00 0.17 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 22 8 0.02 -0.05 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.02 -0.05 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.8422 1002.4264 1016.8940 Red. masses -- 5.0898 2.4072 3.0681 Frc consts -- 2.9859 1.4252 1.8692 IR Inten -- 3.5514 9.7363 43.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 -0.05 0.02 0.14 -0.04 0.00 0.04 2 6 0.01 0.01 -0.04 0.05 0.02 -0.14 0.04 0.00 -0.04 3 6 -0.05 0.01 0.05 -0.04 -0.10 0.08 -0.10 -0.04 0.03 4 6 0.07 0.06 -0.02 0.04 0.04 0.08 0.02 0.03 0.00 5 6 0.07 -0.06 -0.02 -0.04 0.04 -0.08 -0.02 0.03 0.00 6 6 -0.05 -0.01 0.05 0.04 -0.10 -0.08 0.10 -0.04 -0.03 7 1 -0.05 -0.07 -0.01 0.10 -0.16 0.28 0.05 -0.06 0.09 8 1 -0.05 0.07 -0.01 -0.10 -0.16 -0.28 -0.05 -0.06 -0.09 9 1 0.19 0.01 0.20 -0.16 -0.09 0.30 -0.36 -0.03 0.09 10 1 0.01 -0.06 -0.01 0.24 0.12 -0.21 0.06 0.09 -0.04 11 1 0.01 0.06 -0.01 -0.24 0.12 0.21 -0.06 0.09 0.04 12 1 0.19 -0.01 0.20 0.16 -0.09 -0.30 0.36 -0.03 -0.09 13 1 0.04 0.09 -0.03 -0.22 0.10 0.05 0.04 0.12 -0.03 14 1 0.04 -0.09 -0.03 0.22 0.10 -0.05 -0.04 0.12 0.03 15 6 0.31 0.00 -0.14 0.00 -0.11 0.00 0.00 0.27 0.00 16 6 -0.23 -0.12 0.11 -0.05 0.05 0.02 0.12 -0.02 -0.03 17 6 -0.23 0.12 0.11 0.05 0.05 -0.02 -0.12 -0.02 0.03 18 1 0.28 0.00 -0.14 0.00 -0.09 0.00 0.00 0.27 0.00 19 1 -0.28 -0.15 0.11 -0.11 0.04 0.03 0.37 0.06 -0.05 20 1 -0.28 0.15 0.11 0.11 0.04 -0.03 -0.37 0.06 0.05 21 1 0.31 0.00 -0.14 0.00 -0.10 0.00 0.00 0.28 0.00 22 8 0.02 -0.15 -0.03 0.02 0.03 -0.01 -0.05 -0.12 0.00 23 8 0.02 0.15 -0.03 -0.02 0.03 0.01 0.05 -0.12 0.00 25 26 27 A A A Frequencies -- 1033.2099 1053.6703 1060.6778 Red. masses -- 3.6861 2.8602 2.2367 Frc consts -- 2.3184 1.8709 1.4826 IR Inten -- 0.4185 4.4258 12.6738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.07 0.03 0.00 -0.01 0.01 -0.01 -0.05 2 6 0.03 -0.09 0.07 0.03 0.00 -0.01 0.01 0.01 -0.05 3 6 -0.10 0.20 0.06 -0.17 -0.01 0.01 -0.01 -0.04 0.11 4 6 0.14 -0.03 -0.02 0.07 0.16 -0.05 0.03 0.12 -0.02 5 6 -0.14 -0.03 0.02 0.07 -0.16 -0.05 0.03 -0.12 -0.02 6 6 0.10 0.20 -0.06 -0.17 0.01 0.01 -0.01 0.04 0.11 7 1 0.03 -0.20 0.01 -0.14 -0.04 0.01 -0.01 -0.25 0.11 8 1 -0.03 -0.20 -0.01 -0.14 0.04 0.01 -0.01 0.25 0.11 9 1 -0.30 0.21 0.18 -0.16 -0.01 -0.01 -0.15 -0.04 0.11 10 1 0.24 0.02 -0.15 -0.02 0.01 -0.02 0.21 0.44 -0.08 11 1 -0.24 0.02 0.15 -0.02 -0.01 -0.02 0.21 -0.44 -0.08 12 1 0.30 0.21 -0.18 -0.16 0.01 -0.01 -0.15 0.04 0.11 13 1 -0.03 0.03 -0.05 0.19 0.38 -0.12 0.02 -0.02 0.04 14 1 0.03 0.03 0.05 0.19 -0.38 -0.12 0.02 0.02 0.04 15 6 0.00 -0.02 0.00 -0.04 0.00 0.02 -0.01 0.00 0.00 16 6 -0.09 -0.10 -0.08 0.11 -0.09 0.01 -0.07 0.12 -0.05 17 6 0.09 -0.10 0.08 0.11 0.09 0.01 -0.07 -0.12 -0.05 18 1 0.00 -0.17 0.00 -0.07 0.00 0.02 0.03 0.00 0.01 19 1 -0.06 -0.26 -0.02 0.20 -0.34 0.12 -0.02 0.28 -0.11 20 1 0.06 -0.26 0.02 0.20 0.34 0.12 -0.02 -0.28 -0.11 21 1 0.00 -0.08 0.00 -0.04 0.00 0.02 -0.02 0.00 0.01 22 8 -0.04 0.04 0.01 -0.02 0.01 0.01 0.03 0.03 0.00 23 8 0.04 0.04 -0.01 -0.02 -0.01 0.01 0.03 -0.03 0.00 28 29 30 A A A Frequencies -- 1111.4043 1118.5783 1152.7150 Red. masses -- 2.9434 2.7009 1.0545 Frc consts -- 2.1421 1.9911 0.8255 IR Inten -- 9.8110 19.7887 6.3287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.03 -0.02 0.00 0.02 0.01 2 6 0.00 -0.03 0.00 0.02 0.03 0.02 0.00 -0.02 0.01 3 6 0.01 0.02 0.11 -0.05 0.00 -0.09 -0.01 -0.02 0.00 4 6 -0.05 0.01 -0.11 0.04 0.01 0.09 0.00 0.01 0.00 5 6 0.05 0.01 0.11 -0.04 0.01 -0.09 0.00 -0.01 0.00 6 6 -0.01 0.02 -0.11 0.05 0.00 0.09 -0.01 0.02 0.00 7 1 0.00 -0.20 0.12 0.02 0.12 -0.08 0.01 0.47 -0.29 8 1 0.00 -0.20 -0.12 -0.02 0.12 0.08 0.01 -0.47 -0.29 9 1 0.08 0.03 0.39 -0.23 -0.01 -0.39 -0.01 -0.01 0.33 10 1 -0.18 0.10 0.19 0.12 -0.14 -0.15 0.03 0.05 -0.02 11 1 0.18 0.10 -0.19 -0.12 -0.14 0.15 0.03 -0.05 -0.02 12 1 -0.08 0.03 -0.39 0.23 -0.01 0.39 -0.01 0.01 0.33 13 1 0.25 -0.08 -0.06 -0.22 0.10 0.04 0.08 0.14 -0.05 14 1 -0.25 -0.08 0.06 0.22 0.10 -0.04 0.08 -0.14 -0.05 15 6 0.00 -0.13 0.00 0.00 -0.13 0.00 -0.03 0.00 -0.01 16 6 0.13 0.03 -0.12 0.17 -0.04 -0.05 -0.01 -0.01 0.00 17 6 -0.13 0.03 0.12 -0.17 -0.04 0.05 -0.01 0.01 0.00 18 1 0.00 0.01 0.00 0.00 0.10 0.00 0.09 0.00 0.01 19 1 0.11 0.06 -0.12 0.11 -0.26 0.04 -0.05 0.18 -0.08 20 1 -0.11 0.06 0.12 -0.11 -0.26 -0.04 -0.05 -0.18 -0.08 21 1 0.00 0.20 0.00 0.00 0.02 0.00 -0.09 0.00 0.08 22 8 0.09 0.04 -0.06 0.09 0.05 -0.04 0.02 0.00 0.00 23 8 -0.09 0.04 0.06 -0.09 0.05 0.04 0.02 0.00 0.00 31 32 33 A A A Frequencies -- 1159.5341 1167.3293 1202.0213 Red. masses -- 1.4646 1.9078 1.9738 Frc consts -- 1.1602 1.5317 1.6803 IR Inten -- 44.0111 128.6079 166.4289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 2 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 3 6 0.03 -0.01 0.00 -0.04 0.00 0.01 -0.05 0.00 0.02 4 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 0.02 -0.02 5 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 -0.02 -0.02 6 6 0.03 0.01 0.00 -0.04 0.00 0.01 -0.05 0.00 0.02 7 1 0.02 0.19 -0.12 -0.02 -0.12 0.07 -0.03 -0.10 0.04 8 1 0.02 -0.19 -0.12 -0.02 0.12 0.07 -0.03 0.10 0.04 9 1 -0.23 0.00 -0.03 0.29 0.00 0.16 0.34 0.01 0.21 10 1 0.11 0.18 -0.06 -0.13 -0.21 0.07 -0.16 -0.23 0.08 11 1 0.11 -0.18 -0.06 -0.13 0.21 0.07 -0.16 0.23 0.08 12 1 -0.23 0.00 -0.03 0.29 0.00 0.16 0.34 -0.01 0.21 13 1 0.00 0.02 0.01 0.03 0.02 -0.02 -0.01 -0.03 0.00 14 1 0.00 -0.02 0.01 0.03 -0.02 -0.02 -0.01 0.03 0.00 15 6 0.12 0.00 0.10 -0.09 0.00 0.17 0.12 0.00 -0.03 16 6 0.02 0.02 -0.01 -0.05 -0.04 0.01 0.09 0.04 -0.05 17 6 0.02 -0.02 -0.01 -0.05 0.04 0.01 0.09 -0.04 -0.05 18 1 -0.51 0.00 -0.01 -0.56 0.00 0.08 -0.01 0.00 -0.04 19 1 -0.04 -0.11 0.05 -0.01 0.19 -0.09 -0.04 0.40 -0.20 20 1 -0.04 0.11 0.05 -0.01 -0.19 -0.09 -0.04 -0.40 -0.20 21 1 0.43 0.00 -0.41 0.20 0.00 -0.29 0.14 0.00 -0.07 22 8 -0.06 -0.01 -0.02 0.09 0.02 -0.07 -0.11 -0.02 0.05 23 8 -0.06 0.01 -0.02 0.09 -0.02 -0.07 -0.11 0.02 0.05 34 35 36 A A A Frequencies -- 1208.5734 1213.9798 1263.5378 Red. masses -- 1.0421 1.2588 1.2442 Frc consts -- 0.8968 1.0930 1.1704 IR Inten -- 0.0078 2.7003 0.0309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.01 -0.02 0.04 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.07 0.02 -0.02 0.07 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.06 0.01 -0.04 5 6 0.00 0.00 0.00 -0.05 0.03 -0.01 0.06 0.01 0.04 6 6 0.00 0.00 0.00 0.07 -0.02 -0.02 -0.07 0.00 0.00 7 1 0.00 -0.02 0.00 0.04 -0.23 0.14 0.00 0.03 -0.01 8 1 0.00 -0.02 0.00 0.04 0.23 0.14 0.00 0.03 0.01 9 1 0.00 0.00 0.06 -0.21 0.04 0.29 -0.41 0.00 -0.15 10 1 0.00 0.02 0.00 -0.10 -0.05 0.05 0.09 0.38 -0.02 11 1 0.00 0.02 0.00 -0.10 0.05 0.05 -0.09 0.38 0.02 12 1 0.00 0.00 -0.06 -0.21 -0.04 0.29 0.41 0.00 0.15 13 1 0.01 0.00 0.00 0.29 0.40 -0.16 -0.07 -0.31 0.08 14 1 -0.01 0.00 0.00 0.29 -0.40 -0.16 0.07 -0.31 -0.08 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.02 17 6 -0.01 0.00 0.02 -0.01 -0.02 0.00 0.01 0.00 0.02 18 1 0.00 0.71 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 19 1 -0.05 0.02 -0.03 -0.02 -0.03 0.02 -0.10 -0.16 0.03 20 1 0.05 0.02 0.03 -0.02 0.03 0.02 0.10 -0.16 -0.03 21 1 0.00 -0.69 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 23 8 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1274.0780 1286.0887 1333.6471 Red. masses -- 1.6851 1.3516 1.3803 Frc consts -- 1.6116 1.3172 1.4465 IR Inten -- 1.4647 0.6485 0.3418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.02 2 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.02 3 6 0.03 -0.05 0.10 0.09 0.01 -0.03 0.00 0.01 -0.05 4 6 -0.01 0.01 -0.04 -0.04 0.00 0.06 0.02 0.04 -0.01 5 6 -0.01 -0.01 -0.04 0.04 0.00 -0.06 -0.02 0.04 0.01 6 6 0.03 0.05 0.10 -0.09 0.01 0.03 0.00 0.01 0.05 7 1 0.04 0.20 -0.12 0.00 -0.02 -0.02 0.00 0.01 -0.03 8 1 0.04 -0.20 -0.12 0.00 -0.02 0.02 0.00 0.01 0.03 9 1 0.13 -0.06 -0.23 -0.40 0.02 0.26 -0.20 0.02 0.18 10 1 -0.26 -0.32 0.15 -0.11 -0.18 0.03 -0.03 -0.04 0.02 11 1 -0.26 0.32 0.15 0.11 -0.18 -0.03 0.03 -0.04 -0.02 12 1 0.13 0.06 -0.23 0.40 0.02 -0.26 0.20 0.02 -0.18 13 1 0.15 0.10 -0.07 0.16 0.40 -0.08 -0.16 -0.21 0.07 14 1 0.15 -0.10 -0.07 -0.16 0.40 0.08 0.16 -0.21 -0.07 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.05 0.10 -0.03 0.00 0.00 0.00 0.03 -0.08 0.06 17 6 -0.05 -0.10 -0.03 0.00 0.00 0.00 -0.03 -0.08 -0.06 18 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.14 0.00 19 1 0.21 -0.22 0.11 -0.13 -0.05 0.01 0.00 0.53 -0.18 20 1 0.21 0.22 0.11 0.13 -0.05 -0.01 0.00 0.53 0.18 21 1 0.03 0.00 -0.03 0.00 0.03 0.00 0.00 -0.10 0.00 22 8 0.00 0.01 0.01 0.00 0.00 0.01 0.02 0.02 -0.01 23 8 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.02 0.01 40 41 42 A A A Frequencies -- 1345.1487 1356.0257 1359.1215 Red. masses -- 1.3281 1.2180 1.4723 Frc consts -- 1.4158 1.3196 1.6024 IR Inten -- 0.3737 4.8874 0.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.03 2 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.03 3 6 0.00 -0.01 -0.01 -0.03 0.02 0.00 0.05 -0.01 0.09 4 6 0.06 0.07 -0.03 -0.01 -0.07 0.01 0.04 0.04 -0.02 5 6 -0.06 0.07 0.03 -0.01 0.07 0.01 -0.04 0.04 0.02 6 6 0.00 -0.01 0.01 -0.03 -0.02 0.00 -0.05 -0.01 -0.09 7 1 0.01 0.26 -0.16 0.00 0.00 0.00 0.00 -0.06 0.09 8 1 -0.01 0.26 0.16 0.00 0.00 0.00 0.00 -0.06 -0.09 9 1 -0.05 -0.01 0.24 0.19 0.01 -0.11 -0.20 -0.03 -0.40 10 1 -0.19 -0.30 0.11 0.18 0.19 -0.11 -0.20 -0.33 0.12 11 1 0.19 -0.30 -0.11 0.18 -0.19 -0.11 0.20 -0.33 -0.12 12 1 0.05 -0.01 -0.24 0.19 -0.01 -0.11 0.20 -0.03 0.40 13 1 -0.18 -0.25 0.08 0.14 0.15 -0.07 0.01 0.00 0.00 14 1 0.18 -0.25 -0.08 0.14 -0.15 -0.07 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.04 -0.02 -0.04 -0.03 -0.01 -0.06 -0.02 -0.03 17 6 -0.01 0.04 0.02 -0.04 0.03 -0.01 0.06 -0.02 0.03 18 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 19 1 -0.13 -0.24 0.09 0.54 0.14 -0.05 0.27 0.08 -0.06 20 1 0.13 -0.24 -0.09 0.54 -0.14 -0.05 -0.27 0.08 0.06 21 1 0.00 0.11 0.00 0.04 0.00 -0.03 0.00 -0.19 0.00 22 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 23 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1366.7789 1379.5569 1416.8993 Red. masses -- 1.2758 1.4240 1.5127 Frc consts -- 1.4042 1.5968 1.7893 IR Inten -- 0.0000 3.2506 2.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 0.00 -0.01 0.00 0.00 0.01 -0.03 2 6 0.00 -0.05 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.03 3 6 0.01 0.02 -0.03 -0.07 0.00 -0.01 0.00 0.04 0.11 4 6 -0.03 -0.02 0.01 -0.01 -0.06 0.01 -0.02 -0.05 -0.01 5 6 0.03 -0.02 -0.01 -0.01 0.06 0.01 -0.02 0.05 -0.01 6 6 -0.01 0.02 0.03 -0.07 0.00 -0.01 0.00 -0.04 0.11 7 1 0.01 0.32 -0.19 -0.01 -0.01 0.00 0.00 0.02 -0.05 8 1 -0.01 0.32 0.19 -0.01 0.01 0.00 0.00 -0.02 -0.05 9 1 0.01 0.02 0.16 0.43 0.00 0.08 -0.03 0.03 -0.42 10 1 0.08 0.13 -0.05 0.17 0.18 -0.10 0.02 0.07 0.01 11 1 -0.08 0.13 0.05 0.17 -0.18 -0.10 0.02 -0.07 0.01 12 1 -0.01 0.02 -0.16 0.43 0.00 0.08 -0.03 -0.03 -0.42 13 1 0.04 0.05 -0.01 0.10 0.12 -0.06 0.17 0.20 -0.10 14 1 -0.04 0.05 0.01 0.10 -0.12 -0.06 0.17 -0.20 -0.10 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 16 6 -0.05 0.01 -0.02 0.03 0.09 0.01 0.04 -0.07 0.00 17 6 0.05 0.01 0.02 0.03 -0.09 0.01 0.04 0.07 0.00 18 1 0.00 -0.11 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 19 1 0.51 -0.01 0.02 -0.28 -0.29 0.16 -0.39 0.20 -0.13 20 1 -0.51 -0.01 -0.02 -0.28 0.29 0.16 -0.39 -0.20 -0.13 21 1 0.00 -0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.03 22 8 0.03 0.01 -0.02 0.01 0.02 -0.01 0.01 0.00 -0.01 23 8 -0.03 0.01 0.02 0.01 -0.02 -0.01 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1430.2346 1462.2917 1517.4762 Red. masses -- 1.6418 1.2847 1.0785 Frc consts -- 1.9787 1.6186 1.4633 IR Inten -- 0.6396 9.7406 0.5085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 6 6 0.01 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 7 1 0.01 0.39 -0.19 0.00 -0.01 0.00 0.00 -0.03 0.01 8 1 -0.01 0.39 0.19 0.00 -0.01 0.00 0.00 -0.03 -0.01 9 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 10 1 0.01 0.07 0.04 0.02 0.00 -0.02 -0.12 0.24 0.41 11 1 -0.01 0.07 -0.04 -0.02 0.00 0.02 0.12 0.24 -0.41 12 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 13 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.43 0.24 -0.12 14 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.43 0.24 0.12 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 17 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 18 1 0.00 0.07 0.00 0.00 0.68 0.00 0.00 0.02 0.00 19 1 -0.35 0.20 -0.09 0.18 0.09 -0.02 0.04 -0.02 0.00 20 1 0.34 0.20 0.09 -0.18 0.09 0.02 -0.04 -0.02 0.00 21 1 0.00 0.11 0.00 0.00 0.65 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 0.01 -0.04 0.01 0.01 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.04 0.01 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.7090 1589.6708 1695.6255 Red. masses -- 1.0949 1.0970 5.7286 Frc consts -- 1.5233 1.6334 9.7042 IR Inten -- 3.7473 10.9093 1.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 -0.05 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.12 0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.12 0.41 9 1 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.07 0.28 10 1 -0.11 0.24 0.41 0.00 0.00 0.00 0.02 0.00 -0.06 11 1 -0.11 -0.24 0.41 0.00 0.00 0.00 0.02 0.00 -0.06 12 1 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.07 0.28 13 1 -0.42 0.24 -0.13 0.01 0.00 0.00 0.07 0.00 0.00 14 1 -0.42 -0.24 -0.13 0.01 0.00 0.00 0.07 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 0.01 0.00 0.00 0.68 0.00 0.15 -0.02 0.00 -0.01 19 1 0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.05 0.02 -0.01 20 1 0.03 0.01 0.00 -0.03 0.00 -0.01 -0.05 -0.02 -0.01 21 1 0.01 0.00 -0.01 0.35 0.00 -0.62 -0.02 0.00 0.02 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3001.9006 3021.7110 3038.8217 Red. masses -- 1.0570 1.0859 1.1036 Frc consts -- 5.6121 5.8417 6.0042 IR Inten -- 162.5505 12.4265 15.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 0.02 0.05 14 1 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 -0.02 0.05 15 6 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 16 6 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 0.01 0.02 17 6 0.00 0.00 0.01 0.00 -0.02 0.05 0.00 -0.01 0.02 18 1 0.06 0.00 -0.47 0.00 0.00 0.00 -0.14 0.00 0.79 19 1 0.00 -0.03 -0.08 -0.03 0.26 0.65 0.01 -0.12 -0.29 20 1 0.00 0.03 -0.08 0.03 0.26 -0.65 0.01 0.12 -0.29 21 1 0.73 0.00 0.47 0.00 0.00 0.00 0.32 0.00 0.18 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 -- 3040.0600 3043.2506 3057.7541 Red. masses -- 1.0932 1.0676 1.0663 Frc consts -- 5.9529 5.8257 5.8743 IR Inten -- 114.7953 25.5666 73.8991 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 0.01 0.00 4 6 0.00 0.00 0.01 0.02 -0.03 -0.04 0.02 -0.03 -0.04 5 6 0.00 0.00 0.01 -0.02 -0.03 0.04 0.02 0.03 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 10 1 0.02 -0.01 0.02 -0.19 0.08 -0.13 -0.23 0.09 -0.15 11 1 0.02 0.01 0.02 0.19 0.08 0.13 -0.23 -0.09 -0.15 12 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 13 1 0.00 -0.04 -0.11 -0.01 0.22 0.62 -0.01 0.21 0.58 14 1 0.00 0.04 -0.11 0.01 0.22 -0.62 -0.01 -0.21 0.58 15 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.06 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.23 0.56 0.00 0.02 0.06 0.00 0.05 0.11 20 1 -0.03 -0.23 0.56 0.00 0.02 -0.06 0.00 -0.05 0.11 21 1 0.26 0.00 0.15 0.00 0.00 0.00 0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.7458 3098.2647 3099.3550 Red. masses -- 1.0965 1.0881 1.0883 Frc consts -- 6.1837 6.1537 6.1596 IR Inten -- 6.3087 64.9749 7.9832 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 5 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 8 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 9 1 0.00 0.35 -0.01 0.01 0.60 -0.02 0.01 0.69 -0.02 10 1 0.45 -0.20 0.27 -0.28 0.12 -0.17 0.03 -0.02 0.02 11 1 -0.45 -0.20 -0.27 0.28 0.12 0.17 0.03 0.02 0.02 12 1 0.00 0.35 0.01 -0.01 0.60 0.02 0.01 -0.69 -0.02 13 1 -0.02 0.08 0.20 0.00 -0.03 -0.06 -0.01 0.04 0.12 14 1 0.02 0.08 -0.20 0.00 -0.03 0.06 -0.01 -0.04 0.12 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 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.03 0.07 20 1 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.03 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 -- 3113.6323 3187.6111 3209.7188 Red. masses -- 1.0998 1.0858 1.1019 Frc consts -- 6.2819 6.5005 6.6885 IR Inten -- 44.5384 7.7681 27.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 8 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 9 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.52 -0.23 0.31 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.52 0.23 0.31 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 1 -0.02 0.10 0.25 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.25 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 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 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 -- 876.956981567.344031728.51565 X 0.99981 0.00000 -0.01957 Y 0.00000 1.00000 0.00000 Z 0.01957 0.00000 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09877 0.05526 0.05011 Rotational constants (GHZ): 2.05796 1.15146 1.04410 1 imaginary frequencies ignored. Zero-point vibrational energy 523739.6 (Joules/Mol) 125.17676 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.31 309.23 315.77 476.97 500.44 (Kelvin) 586.76 689.20 819.59 923.61 939.03 1057.66 1077.94 1135.05 1161.73 1199.35 1234.59 1249.39 1330.18 1382.09 1395.44 1435.67 1442.27 1463.08 1486.56 1515.99 1526.08 1599.06 1609.38 1658.50 1668.31 1679.52 1729.44 1738.87 1746.64 1817.95 1833.11 1850.39 1918.82 1935.37 1951.02 1955.47 1966.49 1984.87 2038.60 2057.79 2103.91 2183.31 2210.98 2287.18 2439.62 4319.06 4347.56 4372.18 4373.96 4378.55 4399.42 4451.20 4457.71 4459.28 4479.82 4586.26 4618.06 Zero-point correction= 0.199482 (Hartree/Particle) Thermal correction to Energy= 0.207042 Thermal correction to Enthalpy= 0.207986 Thermal correction to Gibbs Free Energy= 0.166992 Sum of electronic and zero-point Energies= -500.385592 Sum of electronic and thermal Energies= -500.378032 Sum of electronic and thermal Enthalpies= -500.377087 Sum of electronic and thermal Free Energies= -500.418081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.921 31.923 86.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.253 Vibrational 128.143 25.962 16.058 Vibration 1 0.601 1.960 3.788 Vibration 2 0.645 1.818 2.001 Vibration 3 0.647 1.811 1.963 Vibration 4 0.714 1.613 1.253 Vibration 5 0.725 1.580 1.176 Vibration 6 0.772 1.453 0.934 Vibration 7 0.835 1.297 0.713 Vibration 8 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.154589D-76 -76.810822 -176.863453 Total V=0 0.879576D+15 14.944273 34.410461 Vib (Bot) 0.380054D-90 -90.420155 -208.200102 Vib (Bot) 1 0.244086D+01 0.387542 0.892349 Vib (Bot) 2 0.922284D+00 -0.035135 -0.080902 Vib (Bot) 3 0.901458D+00 -0.045055 -0.103742 Vib (Bot) 4 0.563094D+00 -0.249419 -0.574309 Vib (Bot) 5 0.531184D+00 -0.274755 -0.632647 Vib (Bot) 6 0.434536D+00 -0.361974 -0.833476 Vib (Bot) 7 0.349440D+00 -0.456628 -1.051425 Vib (Bot) 8 0.270274D+00 -0.568197 -1.308321 Vib (V=0) 0.216242D+02 1.334939 3.073812 Vib (V=0) 1 0.299154D+01 0.475895 1.095789 Vib (V=0) 2 0.154910D+01 0.190079 0.437673 Vib (V=0) 3 0.153084D+01 0.184929 0.425815 Vib (V=0) 4 0.125304D+01 0.097966 0.225576 Vib (V=0) 5 0.122949D+01 0.089725 0.206600 Vib (V=0) 6 0.116244D+01 0.065369 0.150518 Vib (V=0) 7 0.111001D+01 0.045326 0.104366 Vib (V=0) 8 0.106837D+01 0.028723 0.066137 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.551765D+06 5.741754 13.220878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000880 -0.000000003 -0.000000010 2 6 0.000001268 0.000000625 0.000000073 3 6 -0.000000526 -0.000000086 0.000000165 4 6 0.000000002 -0.000000106 0.000000709 5 6 -0.000000833 0.000000696 -0.000000403 6 6 -0.000000571 -0.000000018 0.000000646 7 1 0.000000119 -0.000000119 -0.000000053 8 1 0.000000277 -0.000000065 -0.000000103 9 1 -0.000000002 -0.000000043 0.000000006 10 1 0.000000044 -0.000000246 -0.000000173 11 1 -0.000000031 -0.000000254 -0.000000130 12 1 0.000000114 0.000000033 -0.000000127 13 1 -0.000000394 0.000000095 -0.000000213 14 1 -0.000000178 0.000000371 -0.000000194 15 6 -0.000003240 -0.000002744 -0.000001821 16 6 0.000001585 -0.000000971 -0.000003643 17 6 -0.000001145 -0.000001171 0.000000137 18 1 0.000000752 -0.000000155 0.000000283 19 1 0.000000364 0.000000025 -0.000000095 20 1 0.000000395 -0.000000431 -0.000000014 21 1 -0.000000718 -0.000000339 0.000001114 22 8 0.000003003 0.000000741 0.000000949 23 8 -0.000001166 0.000004163 0.000002894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004163 RMS 0.000001128 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001942 RMS 0.000000501 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 --- -0.00267 0.00159 0.00338 0.01042 0.01354 Eigenvalues --- 0.01940 0.02188 0.02575 0.02732 0.03331 Eigenvalues --- 0.03936 0.04076 0.04078 0.04175 0.04366 Eigenvalues --- 0.04559 0.04883 0.05622 0.06040 0.06273 Eigenvalues --- 0.06813 0.06833 0.07853 0.07993 0.08514 Eigenvalues --- 0.08687 0.08901 0.09664 0.09973 0.10402 Eigenvalues --- 0.11084 0.11218 0.11325 0.11684 0.12271 Eigenvalues --- 0.16998 0.17173 0.19755 0.20360 0.22207 Eigenvalues --- 0.23120 0.24175 0.24785 0.24913 0.27117 Eigenvalues --- 0.27404 0.29823 0.30322 0.31623 0.31839 Eigenvalues --- 0.32579 0.32889 0.33237 0.33932 0.34005 Eigenvalues --- 0.34013 0.34147 0.34301 0.34915 0.36035 Eigenvalues --- 0.36130 0.39981 0.53436 Eigenvectors required to have negative eigenvalues: D64 D67 D62 D65 D63 1 0.36646 -0.36646 0.33656 -0.33656 0.33379 D66 D81 D78 D82 D79 1 -0.33379 -0.22021 0.22020 -0.21266 0.21266 Angle between quadratic step and forces= 81.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52911 0.00000 0.00000 0.00000 0.00000 2.52911 R2 2.85498 0.00000 0.00000 0.00000 0.00000 2.85498 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R4 2.85498 0.00000 0.00000 0.00000 0.00000 2.85498 R5 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R6 2.94050 0.00000 0.00000 0.00000 0.00000 2.94050 R7 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R8 2.92678 0.00000 0.00000 0.00000 0.00000 2.92678 R9 2.93994 0.00000 0.00000 0.00000 0.00000 2.93994 R10 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R11 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R12 2.94050 0.00000 0.00000 0.00000 0.00000 2.94050 R13 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R14 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 R15 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R16 2.92678 0.00000 0.00000 0.00000 0.00000 2.92678 R17 2.07753 0.00000 0.00000 0.00000 0.00000 2.07753 R18 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 R19 2.66902 0.00000 0.00000 0.00001 0.00001 2.66902 R20 2.66903 0.00000 0.00000 -0.00001 -0.00001 2.66902 R21 2.92971 0.00000 0.00000 0.00000 0.00000 2.92970 R22 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R23 2.68802 0.00000 0.00000 0.00001 0.00001 2.68802 R24 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R25 2.68802 0.00000 0.00000 0.00000 0.00000 2.68802 A1 1.99709 0.00000 0.00000 0.00000 0.00000 1.99709 A2 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A3 2.12062 0.00000 0.00000 0.00000 0.00000 2.12063 A4 1.99709 0.00000 0.00000 0.00000 0.00000 1.99709 A5 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A6 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A7 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A8 1.96532 0.00000 0.00000 0.00000 0.00000 1.96532 A9 1.89088 0.00000 0.00000 0.00001 0.00001 1.89088 A10 1.93851 0.00000 0.00000 0.00000 0.00000 1.93851 A11 1.85497 0.00000 0.00000 0.00000 0.00000 1.85496 A12 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A13 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A14 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A15 1.91194 0.00000 0.00000 0.00000 0.00000 1.91194 A16 1.93720 0.00000 0.00000 0.00000 0.00000 1.93720 A17 1.93430 0.00000 0.00000 0.00000 0.00000 1.93430 A18 1.86455 0.00000 0.00000 0.00000 0.00000 1.86455 A19 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A20 1.93721 0.00000 0.00000 0.00000 0.00000 1.93720 A21 1.93430 0.00000 0.00000 0.00000 0.00000 1.93430 A22 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A23 1.91193 0.00000 0.00000 0.00000 0.00000 1.91194 A24 1.86455 0.00000 0.00000 0.00000 0.00000 1.86455 A25 1.89439 0.00000 0.00000 -0.00001 -0.00001 1.89439 A26 1.96532 0.00000 0.00000 0.00000 0.00000 1.96532 A27 1.89088 0.00000 0.00000 0.00001 0.00001 1.89088 A28 1.93851 0.00000 0.00000 0.00000 0.00000 1.93851 A29 1.85497 0.00000 0.00000 0.00000 0.00000 1.85496 A30 1.91587 0.00000 0.00000 0.00000 0.00000 1.91587 A31 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A32 1.91173 0.00000 0.00000 0.00000 0.00000 1.91173 A33 1.91173 0.00000 0.00000 0.00000 0.00000 1.91173 A34 1.91086 0.00000 0.00000 0.00000 0.00000 1.91086 A35 1.91085 0.00000 0.00000 0.00001 0.00001 1.91086 A36 1.90528 0.00000 0.00000 -0.00001 -0.00001 1.90528 A37 1.91232 0.00000 0.00000 0.00000 0.00000 1.91231 A38 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A39 1.95641 0.00000 0.00000 0.00000 0.00000 1.95641 A40 1.94985 0.00000 0.00000 0.00001 0.00001 1.94986 A41 1.83821 0.00000 0.00000 -0.00001 -0.00001 1.83820 A42 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A43 1.91231 0.00000 0.00000 0.00000 0.00000 1.91231 A44 1.91207 0.00000 0.00000 -0.00001 -0.00001 1.91207 A45 1.95641 0.00000 0.00000 0.00000 0.00000 1.95641 A46 1.94986 0.00000 0.00000 0.00000 0.00000 1.94986 A47 1.83820 0.00000 0.00000 0.00000 0.00000 1.83820 A48 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A49 1.92154 0.00000 0.00000 0.00000 0.00000 1.92154 A50 1.92153 0.00000 0.00000 0.00001 0.00001 1.92154 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00456 0.00000 0.00000 0.00000 0.00000 -1.00456 D6 3.12504 0.00000 0.00000 0.00000 0.00000 3.12504 D7 1.00266 0.00000 0.00000 0.00000 0.00000 1.00266 D8 2.14610 0.00000 0.00000 -0.00001 -0.00001 2.14609 D9 -0.00749 0.00000 0.00000 0.00000 0.00000 -0.00749 D10 -2.12987 0.00000 0.00000 -0.00001 -0.00001 -2.12988 D11 1.00456 0.00000 0.00000 0.00001 0.00001 1.00456 D12 -3.12504 0.00000 0.00000 0.00000 0.00000 -3.12504 D13 -1.00267 0.00000 0.00000 0.00001 0.00001 -1.00266 D14 -2.14609 0.00000 0.00000 0.00000 0.00000 -2.14609 D15 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D16 2.12987 0.00000 0.00000 0.00000 0.00000 2.12988 D17 -0.95186 0.00000 0.00000 0.00001 0.00001 -0.95185 D18 1.17143 0.00000 0.00000 0.00001 0.00001 1.17144 D19 -3.07503 0.00000 0.00000 0.00001 0.00001 -3.07502 D20 -3.12146 0.00000 0.00000 0.00001 0.00001 -3.12145 D21 -0.99818 0.00000 0.00000 0.00002 0.00002 -0.99816 D22 1.03855 0.00000 0.00000 0.00002 0.00002 1.03856 D23 1.07865 0.00000 0.00000 0.00001 0.00001 1.07867 D24 -3.08125 0.00000 0.00000 0.00002 0.00002 -3.08123 D25 -1.04452 0.00000 0.00000 0.00002 0.00002 -1.04451 D26 0.95187 0.00000 0.00000 0.00001 0.00001 0.95188 D27 3.09668 0.00000 0.00000 0.00001 0.00001 3.09669 D28 -1.08228 0.00000 0.00000 0.00002 0.00002 -1.08226 D29 -1.08099 0.00000 0.00000 0.00001 0.00001 -1.08098 D30 1.06381 0.00000 0.00000 0.00002 0.00002 1.06382 D31 -3.11515 0.00000 0.00000 0.00002 0.00002 -3.11512 D32 3.10439 0.00000 0.00000 0.00001 0.00001 3.10440 D33 -1.03400 0.00000 0.00000 0.00002 0.00002 -1.03398 D34 1.07023 0.00000 0.00000 0.00002 0.00002 1.07026 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.10465 0.00000 0.00000 -0.00002 -0.00002 2.10463 D37 -2.10961 0.00000 0.00000 -0.00002 -0.00002 -2.10963 D38 -2.10460 0.00000 0.00000 -0.00002 -0.00002 -2.10462 D39 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D40 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 D41 2.10965 0.00000 0.00000 -0.00002 -0.00002 2.10963 D42 -2.06891 0.00000 0.00000 -0.00003 -0.00003 -2.06893 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 0.95183 0.00000 0.00000 0.00002 0.00002 0.95185 D45 3.12143 0.00000 0.00000 0.00001 0.00001 3.12145 D46 -1.07868 0.00000 0.00000 0.00001 0.00001 -1.07867 D47 -1.17146 0.00000 0.00000 0.00002 0.00002 -1.17144 D48 0.99814 0.00000 0.00000 0.00002 0.00002 0.99816 D49 3.08121 0.00000 0.00000 0.00002 0.00002 3.08123 D50 3.07500 0.00000 0.00000 0.00002 0.00002 3.07502 D51 -1.03858 0.00000 0.00000 0.00002 0.00002 -1.03857 D52 1.04449 0.00000 0.00000 0.00001 0.00001 1.04451 D53 -0.95190 0.00000 0.00000 0.00002 0.00002 -0.95188 D54 -3.09671 0.00000 0.00000 0.00002 0.00002 -3.09669 D55 1.08223 0.00000 0.00000 0.00003 0.00003 1.08226 D56 1.08097 0.00000 0.00000 0.00001 0.00001 1.08098 D57 -1.06384 0.00000 0.00000 0.00002 0.00002 -1.06382 D58 3.11510 0.00000 0.00000 0.00002 0.00002 3.11512 D59 -3.10441 0.00000 0.00000 0.00001 0.00001 -3.10440 D60 1.03396 0.00000 0.00000 0.00002 0.00002 1.03398 D61 -1.07028 0.00000 0.00000 0.00002 0.00002 -1.07026 D62 2.09080 0.00000 0.00000 -0.00007 -0.00007 2.09072 D63 -2.09388 0.00000 0.00000 -0.00007 -0.00007 -2.09395 D64 -0.00234 0.00000 0.00000 -0.00006 -0.00006 -0.00241 D65 -2.09077 0.00000 0.00000 0.00005 0.00005 -2.09072 D66 2.09391 0.00000 0.00000 0.00005 0.00005 2.09395 D67 0.00236 0.00000 0.00000 0.00004 0.00004 0.00241 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 2.12227 0.00000 0.00000 -0.00003 -0.00003 2.12224 D70 -2.10744 0.00000 0.00000 -0.00002 -0.00002 -2.10747 D71 -2.12222 0.00000 0.00000 -0.00002 -0.00002 -2.12224 D72 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D73 2.05350 0.00000 0.00000 -0.00003 -0.00003 2.05348 D74 2.10749 0.00000 0.00000 -0.00003 -0.00003 2.10746 D75 -2.05344 0.00000 0.00000 -0.00003 -0.00003 -2.05348 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 2.07687 0.00000 0.00000 -0.00001 -0.00001 2.07685 D78 -0.00144 0.00000 0.00000 -0.00001 -0.00001 -0.00145 D79 -2.09194 0.00000 0.00000 -0.00001 -0.00001 -2.09195 D80 -2.07690 0.00000 0.00000 0.00005 0.00005 -2.07685 D81 0.00139 0.00000 0.00000 0.00006 0.00006 0.00145 D82 2.09190 0.00000 0.00000 0.00006 0.00006 2.09195 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.088126D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5108 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.556 -DE/DX = 0.0 ! ! R7 R(3,9) 1.094 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5488 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5557 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0975 -DE/DX = 0.0 ! ! R12 R(5,6) 1.556 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0975 -DE/DX = 0.0 ! ! R15 R(6,12) 1.094 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5488 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0994 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1011 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5503 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0987 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4224 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4224 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4249 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0701 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4247 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0701 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.503 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.5405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.6048 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.3394 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0684 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.2818 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7713 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3668 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2306 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.546 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9933 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8273 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8307 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3669 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9937 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.827 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2306 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5457 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8307 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.5407 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.6046 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.3392 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0685 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.2818 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7714 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.6254 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5341 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5341 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.4841 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.4839 -DE/DX = 0.0 ! ! A36 A(22,15,23) 109.1647 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5677 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.5533 -DE/DX = 0.0 ! ! A39 A(3,16,23) 112.0942 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.7182 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.3218 -DE/DX = 0.0 ! ! A42 A(19,16,23) 108.5479 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5674 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.5537 -DE/DX = 0.0 ! ! A45 A(6,17,22) 112.0941 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.7187 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.3211 -DE/DX = 0.0 ! ! A48 A(20,17,22) 108.5481 -DE/DX = 0.0 ! ! A49 A(15,22,17) 110.0964 -DE/DX = 0.0 ! ! A50 A(15,23,16) 110.0958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4655 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5571 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0517 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.4484 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.9622 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.429 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -122.0323 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5569 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0519 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.4485 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.9619 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.4293 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.0326 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.5374 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 67.1178 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -176.1865 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.8465 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1913 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.5044 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.8023 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.5425 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -59.8468 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.5384 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.4265 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.01 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -61.9364 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 60.9517 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -178.4848 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.8683 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.2436 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 61.3199 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5874 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.8716 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.5849 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0014 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5424 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.8741 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5395 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0014 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.5358 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.8449 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.8037 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -67.1199 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1891 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 176.5405 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.1845 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.5065 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 59.845 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.5398 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.4286 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.0074 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 61.935 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -60.9538 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 178.4822 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8695 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.2417 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -61.3223 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 119.7938 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -119.9706 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -0.1342 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -119.7925 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 119.972 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 0.1354 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0011 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.5972 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -120.7474 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.5944 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0017 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 117.6571 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 120.7503 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -117.6536 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0018 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 118.9958 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -0.0825 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -119.8595 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -118.9978 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 0.0795 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 119.8569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|EO1013|19- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.6963849626,0.6769909131,1.497 2856901|C,0.7036324553,-0.6613279895,1.5021943259|C,0.7695694981,-1.29 07232295,0.1303352647|C,2.0458654573,-0.7704382471,-0.5919131622|C,2.0 374260706,0.7852776874,-0.5976330019|C,0.7555450703,1.2969869663,0.120 8442636|H,0.6437845081,1.2886515206,2.393670805|H,0.6576240429,-1.2669 295871,2.4030448094|H,0.7572183678,-2.3839713795,0.1682356621|H,2.9323 351026,-1.1557169956,-0.0793316914|H,2.9196541091,1.183916,-0.08795713 22|H,0.7313495259,2.3902856427,0.1507298633|H,2.0746038058,-1.16428445 19,-1.6159396534|H,2.0619054146,1.1718665286,-1.6245316804|C,-2.428453 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Job cpu time: 0 days 0 hours 10 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 16:05:19 2017.