Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13244. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_ 6pi_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30112 1.4684 0. C -2.71549 0.93147 -0.27361 C -3.68475 1.25424 0.82067 C -3.69963 3.44876 0.81493 C -2.39394 3.79095 0.15843 C -1.26017 2.86913 0.63273 H -5.24336 -0.23361 0.74504 H -0.76042 0.76346 0.66092 H -2.6678 -0.16538 -0.43636 C -5.07879 0.84363 0.62999 C -4.92843 3.83658 0.12878 H -2.12938 4.84645 0.37707 H -1.29766 2.77863 1.73602 C -6.01423 3.05991 -0.02304 C -6.11036 1.64789 0.32863 H -4.92726 4.855 -0.27529 H -6.90783 3.46699 -0.50404 H -7.11936 1.23035 0.26272 H -3.72981 3.51085 1.90004 H -3.31419 1.20019 1.84073 H -3.09472 1.35488 -1.22884 H -0.73937 1.47905 -0.95437 H -0.28452 3.33941 0.40438 H -2.48463 3.72803 -0.94537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5374 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5375 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1073 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1075 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.497 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1099 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1116 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4657 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.0866 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.501 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.4598 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5363 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(5,24) 1.1093 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1076 calculate D2E/DX2 analytically ! ! R17 R(6,23) 1.1069 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.0958 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.3423 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.3436 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.0957 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4583 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0934 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.5761 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.4577 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.4595 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 108.7447 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.4121 calculate D2E/DX2 analytically ! ! A6 A(8,1,22) 105.8309 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9702 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.3729 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.4982 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 110.3701 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 108.9744 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 105.3719 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 117.4062 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 117.0436 calculate D2E/DX2 analytically ! ! A15 A(10,3,20) 115.6285 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 117.78 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 116.5913 calculate D2E/DX2 analytically ! ! A18 A(11,4,19) 115.5015 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.7246 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.7551 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 110.5581 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 109.5056 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 109.4813 calculate D2E/DX2 analytically ! ! A24 A(12,5,24) 105.6317 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5746 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 109.5465 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 109.0039 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 109.3644 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 109.382 calculate D2E/DX2 analytically ! ! A30 A(13,6,23) 105.6663 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 113.8653 calculate D2E/DX2 analytically ! ! A32 A(3,10,15) 126.3187 calculate D2E/DX2 analytically ! ! A33 A(7,10,15) 119.813 calculate D2E/DX2 analytically ! ! A34 A(4,11,14) 125.4347 calculate D2E/DX2 analytically ! ! A35 A(4,11,16) 114.7949 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 119.7689 calculate D2E/DX2 analytically ! ! A37 A(11,14,15) 125.854 calculate D2E/DX2 analytically ! ! A38 A(11,14,17) 119.6658 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 114.3737 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 125.7059 calculate D2E/DX2 analytically ! ! A41 A(10,15,18) 119.581 calculate D2E/DX2 analytically ! ! A42 A(14,15,18) 114.5711 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -39.9055 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -163.2582 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 81.7435 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 82.5291 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -40.8236 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,21) -155.8219 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -162.45 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,9) 74.1973 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) -40.801 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -34.0436 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) 88.5594 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -156.2683 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -156.8639 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) -34.2609 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,23) 80.9114 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 87.9836 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,13) -149.4133 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) -34.241 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,10) 177.1346 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,20) -38.6023 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,10) -60.0661 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,20) 84.197 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,10) 55.1907 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) -160.5461 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,7) 73.9692 calculate D2E/DX2 analytically ! ! D26 D(2,3,10,15) -105.406 calculate D2E/DX2 analytically ! ! D27 D(20,3,10,7) -70.7934 calculate D2E/DX2 analytically ! ! D28 D(20,3,10,15) 109.8314 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -156.4051 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,12) 81.9266 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,24) -34.2071 calculate D2E/DX2 analytically ! ! D32 D(19,4,5,6) 59.7055 calculate D2E/DX2 analytically ! ! D33 D(19,4,5,12) -61.9628 calculate D2E/DX2 analytically ! ! D34 D(19,4,5,24) -178.0964 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,14) 135.6116 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,16) -44.8314 calculate D2E/DX2 analytically ! ! D37 D(19,4,11,14) -80.1132 calculate D2E/DX2 analytically ! ! D38 D(19,4,11,16) 99.4438 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 76.4903 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,13) -46.2132 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,23) -161.4947 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,1) -161.6976 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,13) 75.599 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,23) -39.6826 calculate D2E/DX2 analytically ! ! D45 D(24,5,6,1) -46.3235 calculate D2E/DX2 analytically ! ! D46 D(24,5,6,13) -169.0269 calculate D2E/DX2 analytically ! ! D47 D(24,5,6,23) 75.6915 calculate D2E/DX2 analytically ! ! D48 D(3,10,15,14) 7.7895 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,18) -176.7876 calculate D2E/DX2 analytically ! ! D50 D(7,10,15,14) -171.552 calculate D2E/DX2 analytically ! ! D51 D(7,10,15,18) 3.8709 calculate D2E/DX2 analytically ! ! D52 D(4,11,14,15) -7.5437 calculate D2E/DX2 analytically ! ! D53 D(4,11,14,17) 176.4295 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,15) 172.9196 calculate D2E/DX2 analytically ! ! D55 D(16,11,14,17) -3.1073 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,10) -12.7551 calculate D2E/DX2 analytically ! ! D57 D(11,14,15,18) 171.6214 calculate D2E/DX2 analytically ! ! D58 D(17,14,15,10) 163.455 calculate D2E/DX2 analytically ! ! D59 D(17,14,15,18) -12.1686 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 135 maximum allowed number of steps= 144. 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 -1.301115 1.468401 0.000000 2 6 0 -2.715488 0.931468 -0.273609 3 6 0 -3.684748 1.254241 0.820674 4 6 0 -3.699632 3.448756 0.814926 5 6 0 -2.393939 3.790954 0.158428 6 6 0 -1.260174 2.869125 0.632729 7 1 0 -5.243361 -0.233613 0.745043 8 1 0 -0.760417 0.763460 0.660918 9 1 0 -2.667802 -0.165384 -0.436361 10 6 0 -5.078785 0.843626 0.629989 11 6 0 -4.928429 3.836576 0.128776 12 1 0 -2.129378 4.846451 0.377073 13 1 0 -1.297656 2.778628 1.736019 14 6 0 -6.014231 3.059907 -0.023037 15 6 0 -6.110355 1.647892 0.328629 16 1 0 -4.927258 4.855001 -0.275294 17 1 0 -6.907833 3.466988 -0.504042 18 1 0 -7.119361 1.230351 0.262724 19 1 0 -3.729810 3.510849 1.900041 20 1 0 -3.314188 1.200185 1.840732 21 1 0 -3.094722 1.354875 -1.228841 22 1 0 -0.739368 1.479053 -0.954373 23 1 0 -0.284524 3.339405 0.404375 24 1 0 -2.484633 3.728026 -0.945368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537404 0.000000 3 C 2.530035 1.497031 0.000000 4 C 3.215400 2.913793 2.194573 0.000000 5 C 2.571695 2.909761 2.922271 1.500974 0.000000 6 C 1.537547 2.587258 2.919201 2.513986 1.536279 7 H 4.358124 2.963985 2.156085 3.993473 4.965930 8 H 1.107298 2.173447 2.969529 3.984158 3.476580 9 H 2.174281 1.109886 2.151662 3.961363 4.010160 10 C 3.880467 2.531675 1.465710 2.953467 4.014662 11 C 4.333849 3.674054 2.948545 1.459845 2.535074 12 H 3.498489 4.011733 3.939534 2.147316 1.109897 13 H 2.174964 3.075850 2.976545 2.658378 2.171505 14 C 4.974624 3.933795 3.065741 2.492138 3.697820 15 C 4.823796 3.521516 2.506120 3.048144 4.293417 16 H 4.969282 4.504003 3.963641 2.161752 2.781729 17 H 5.973583 4.904867 4.127881 3.468798 4.573736 18 H 5.829038 4.446468 3.479719 4.113489 5.375610 19 H 3.698690 3.522330 2.501868 1.087309 2.212742 20 H 2.740930 2.213840 1.086626 2.501383 3.223211 21 H 2.177146 1.111558 2.135128 2.987848 2.889653 22 H 1.107475 2.160634 3.446244 3.971563 3.053001 23 H 2.167402 3.488181 4.010329 3.441435 2.171179 24 H 2.720357 2.885358 3.267842 2.157046 1.109302 6 7 8 9 10 6 C 0.000000 7 H 5.050285 0.000000 8 H 2.164342 4.593258 0.000000 9 H 3.511782 2.834409 2.388491 0.000000 10 C 4.322551 1.095795 4.319223 2.822772 0.000000 11 C 3.827013 4.128608 5.205722 4.630928 3.038350 12 H 2.175016 5.969870 4.315720 5.105885 4.978511 13 H 1.107630 5.062037 2.346352 3.906884 4.389131 14 C 4.802862 3.468640 5.774429 4.666040 2.492670 15 C 5.010803 2.113088 5.432722 3.965394 1.342311 16 H 4.267987 5.199519 5.914369 5.507754 4.115049 17 H 5.791868 4.245601 6.815931 5.583598 3.393151 18 H 6.095290 2.428003 6.388483 4.717327 2.109121 19 H 2.849033 4.200697 4.230942 4.483450 3.247591 20 H 2.909228 2.641594 2.846829 2.732718 2.169524 21 H 3.020590 3.322072 3.061036 1.766769 2.766429 22 H 2.173116 5.109520 1.766828 2.586768 4.663101 23 H 1.106888 6.121485 2.632068 4.320925 5.409691 24 H 2.174259 5.114944 3.787047 3.930812 4.187020 11 12 13 14 15 11 C 0.000000 12 H 2.985998 0.000000 13 H 4.109136 2.610438 0.000000 14 C 1.343588 4.294637 5.041773 0.000000 15 C 2.495441 5.106986 5.140173 1.458319 0.000000 16 H 1.095657 2.872941 4.640120 2.113648 3.471309 17 H 2.110709 5.051031 6.079951 1.093437 2.153700 18 H 3.407423 6.163537 6.201613 2.156443 1.093973 19 H 2.163369 2.581598 2.545275 3.019960 3.406896 20 H 3.533713 4.103819 2.562976 3.771264 3.210210 21 H 3.371119 3.962569 3.747921 3.589517 3.406701 22 H 4.927409 3.878691 3.039538 5.584860 5.524681 23 H 4.678567 2.382314 1.764705 5.752421 6.066899 24 H 2.671649 1.768030 3.082224 3.708792 4.369884 16 17 18 19 20 16 H 0.000000 17 H 2.429317 0.000000 18 H 4.269996 2.373862 0.000000 19 H 2.823599 3.985144 4.401197 0.000000 20 H 4.520757 4.852901 4.119510 2.348495 0.000000 21 H 4.064274 4.418843 4.293948 3.852462 3.081294 22 H 5.421863 6.496510 6.499807 4.606367 3.810522 23 H 4.930919 6.686533 7.154241 3.759841 3.977216 24 H 2.772271 4.452820 5.401719 3.113516 3.852336 21 22 23 24 21 H 0.000000 22 H 2.374541 0.000000 23 H 3.808276 2.348188 0.000000 24 H 2.466660 2.846737 2.610232 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318097 -0.843220 -0.309293 2 6 0 0.903724 -1.380153 -0.582902 3 6 0 -0.065536 -1.057380 0.511381 4 6 0 -0.080420 1.137135 0.505633 5 6 0 1.225273 1.479333 -0.150865 6 6 0 2.359038 0.557504 0.323436 7 1 0 -1.624149 -2.545234 0.435750 8 1 0 2.858795 -1.548161 0.351625 9 1 0 0.951410 -2.477005 -0.745654 10 6 0 -1.459573 -1.467995 0.320696 11 6 0 -1.309217 1.524955 -0.180517 12 1 0 1.489834 2.534830 0.067780 13 1 0 2.321556 0.467007 1.426726 14 6 0 -2.395019 0.748286 -0.332330 15 6 0 -2.491143 -0.663729 0.019336 16 1 0 -1.308046 2.543380 -0.584587 17 1 0 -3.288621 1.155367 -0.813335 18 1 0 -3.500149 -1.081270 -0.046569 19 1 0 -0.110598 1.199228 1.590748 20 1 0 0.305024 -1.111436 1.531439 21 1 0 0.524490 -0.956746 -1.538134 22 1 0 2.879844 -0.832568 -1.263666 23 1 0 3.334688 1.027784 0.095082 24 1 0 1.134579 1.416405 -1.254661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2490451 1.1371221 0.8306203 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.380568511131 -1.593454635903 -0.584478911598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.707790927808 -2.608111053562 -1.101524989090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.123845045650 -1.998158546226 0.966370192782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.151971878286 2.148873797274 0.955508046970 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.315430282125 2.795534389073 -0.285093379817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.457935693713 1.053530114635 0.611205614737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.069196661870 -4.809795237680 0.823448315626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.402339699552 -2.925600029065 0.664475104697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.797904482591 -4.680860938635 -1.409081696670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -2.758193166903 -2.774108536852 0.606027765133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.474061707507 2.881747302769 -0.341127539109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.815378045963 4.790134671103 0.128085790508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 4.387104984939 0.882515566244 2.696121559888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 38 - 41 -4.525930069358 1.414055523206 -0.628012532521 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 42 - 45 -4.707578008365 -1.254266128841 0.036539897727 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -2.471848907295 4.806291639732 -1.104709177624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -6.214593148773 2.183327066486 -1.536980251070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -6.614322986478 -2.043304336543 -0.088002503061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.209000037737 2.266212559996 3.006078219657 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 0.576411873820 -2.100309556927 2.894000452441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.991142498805 -1.807987806542 -2.906651862459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 52 - 52 5.442116496378 -1.573325235027 -2.387982510218 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.301646963359 1.942230586596 0.179679093388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 2.144043464498 2.676617696830 -2.370965526391 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.7598215066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.899034613121E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.84D-03 Max=7.49D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.18D-03 Max=1.53D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=3.02D-04 Max=5.19D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=8.26D-05 Max=1.20D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.93D-05 Max=3.32D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=5.12D-06 Max=8.23D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-06 Max=1.63D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 68 RMS=1.89D-07 Max=1.58D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 22 RMS=2.58D-08 Max=2.39D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.72D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06862 -1.02555 -0.98451 -0.92244 -0.91010 Alpha occ. eigenvalues -- -0.79736 -0.78726 -0.72880 -0.68262 -0.62233 Alpha occ. eigenvalues -- -0.60908 -0.57704 -0.56830 -0.54529 -0.52676 Alpha occ. eigenvalues -- -0.49567 -0.47915 -0.47622 -0.46799 -0.45910 Alpha occ. eigenvalues -- -0.44228 -0.42246 -0.41340 -0.40727 -0.40687 Alpha occ. eigenvalues -- -0.33064 -0.29518 Alpha virt. eigenvalues -- 0.01503 0.03881 0.08151 0.15030 0.15543 Alpha virt. eigenvalues -- 0.16703 0.17135 0.17761 0.18235 0.18682 Alpha virt. eigenvalues -- 0.19554 0.20548 0.21261 0.21412 0.21906 Alpha virt. eigenvalues -- 0.22103 0.22341 0.22655 0.23113 0.23252 Alpha virt. eigenvalues -- 0.23818 0.23917 0.24008 0.24084 0.24136 Alpha virt. eigenvalues -- 0.24467 0.25086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06862 -1.02555 -0.98451 -0.92244 -0.91010 1 1 C 1S 0.33520 -0.26827 -0.14455 -0.23130 -0.28808 2 1PX -0.06424 0.01639 0.06080 0.05749 -0.10081 3 1PY 0.04313 -0.04126 0.07647 0.10732 -0.08345 4 1PZ 0.01769 -0.01441 0.01848 0.04059 -0.02896 5 2 C 1S 0.32981 -0.13383 -0.32627 -0.30231 0.16691 6 1PX 0.01657 -0.08464 0.03283 -0.07520 -0.15573 7 1PY 0.05123 -0.02721 0.01871 0.01060 -0.02321 8 1PZ 0.04886 -0.00407 -0.04238 0.00893 0.04936 9 3 C 1S 0.28939 0.07378 -0.30747 0.01268 0.33605 10 1PX 0.02156 -0.13408 0.02154 -0.15039 0.00216 11 1PY 0.00169 -0.00091 0.09508 0.00400 -0.03010 12 1PZ -0.05329 0.00820 0.06074 0.05640 -0.02349 13 4 C 1S 0.28056 0.07090 0.32505 0.05396 0.31622 14 1PX 0.03147 -0.13504 -0.00055 0.16521 -0.00869 15 1PY -0.00431 -0.00169 0.09419 0.00606 0.02636 16 1PZ -0.04562 -0.01696 -0.06271 0.01572 -0.02011 17 5 C 1S 0.32416 -0.15789 0.32856 0.31609 0.09612 18 1PX -0.00231 -0.07057 -0.05311 0.04397 -0.16767 19 1PY -0.06616 0.04274 0.01369 0.00542 0.04332 20 1PZ 0.03003 -0.01289 0.03229 0.03553 0.01554 21 6 C 1S 0.33850 -0.27398 0.12417 0.18127 -0.31490 22 1PX -0.06197 0.01813 -0.04577 -0.04659 -0.08342 23 1PY -0.02807 0.02976 0.09577 0.13591 0.07527 24 1PZ -0.03740 0.02968 0.00085 0.01368 0.02370 25 7 H 1S 0.07571 0.10806 -0.14560 0.15003 0.03888 26 8 H 1S 0.13289 -0.11035 -0.07084 -0.11274 -0.13704 27 9 H 1S 0.12563 -0.04863 -0.15492 -0.14289 0.08004 28 10 C 1S 0.21756 0.32369 -0.33016 0.33827 0.06151 29 1PX 0.03292 -0.08186 -0.04063 -0.09580 0.20818 30 1PY 0.05275 0.09743 -0.00643 0.01901 -0.04826 31 1PZ -0.01230 -0.02612 0.00727 -0.00209 0.03952 32 11 C 1S 0.21921 0.31209 0.34829 -0.32101 0.10539 33 1PX 0.02629 -0.09208 0.03725 0.12534 0.17643 34 1PY -0.05152 -0.09412 -0.00618 0.02719 0.04365 35 1PZ 0.01864 0.00194 0.01878 0.02843 0.05602 36 12 H 1S 0.12273 -0.06100 0.15345 0.15381 0.04536 37 13 H 1S 0.14411 -0.11184 0.05384 0.08413 -0.12676 38 14 C 1S 0.17956 0.41976 0.16090 -0.27005 -0.26547 39 1PX 0.06115 0.07453 0.07807 -0.07763 0.07868 40 1PY -0.01376 -0.04594 0.11085 -0.16163 0.09472 41 1PZ 0.01964 0.03443 -0.00008 0.01574 0.00305 42 15 C 1S 0.18042 0.42648 -0.15051 0.22913 -0.30747 43 1PX 0.06499 0.08504 -0.06490 0.06623 0.06147 44 1PY 0.01091 0.03900 0.11231 -0.17710 -0.06623 45 1PZ 0.00320 -0.00099 -0.02703 0.04976 0.03160 46 16 H 1S 0.07865 0.10133 0.15526 -0.13571 0.05902 47 17 H 1S 0.05502 0.15000 0.06299 -0.12345 -0.13674 48 18 H 1S 0.05503 0.15282 -0.05976 0.10479 -0.15703 49 19 H 1S 0.11552 0.02736 0.12291 0.03308 0.13992 50 20 H 1S 0.12406 0.01379 -0.11245 0.00868 0.14581 51 21 H 1S 0.14242 -0.04756 -0.12681 -0.12015 0.07572 52 22 H 1S 0.13332 -0.11316 -0.05815 -0.10668 -0.14462 53 23 H 1S 0.12936 -0.11493 0.05730 0.08937 -0.16760 54 24 H 1S 0.14188 -0.06368 0.13245 0.11482 0.04129 6 7 8 9 10 O O O O O Eigenvalues -- -0.79736 -0.78726 -0.72880 -0.68262 -0.62233 1 1 C 1S 0.02058 0.33140 -0.00220 -0.27056 0.00661 2 1PX 0.13995 0.10853 -0.00870 -0.13845 0.02156 3 1PY 0.13997 -0.07463 0.01398 0.10278 0.12548 4 1PZ 0.12745 -0.03574 0.09936 0.04844 -0.14671 5 2 C 1S -0.29414 -0.11908 -0.06778 0.26163 -0.01214 6 1PX -0.06622 0.19426 -0.01460 -0.13297 -0.05739 7 1PY 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1S 0.00000 1.10947 33 1PX 0.00000 0.00000 0.97998 34 1PY 0.00000 0.00000 0.00000 1.04925 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.00130 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.87069 37 13 H 1S 0.00000 0.87008 38 14 C 1S 0.00000 0.00000 1.10156 39 1PX 0.00000 0.00000 0.00000 1.04088 40 1PY 0.00000 0.00000 0.00000 0.00000 0.98709 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.04627 42 15 C 1S 0.00000 1.10184 43 1PX 0.00000 0.00000 1.04524 44 1PY 0.00000 0.00000 0.00000 0.98604 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.00301 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16 H 1S 0.86308 47 17 H 1S 0.00000 0.86070 48 18 H 1S 0.00000 0.00000 0.86396 49 19 H 1S 0.00000 0.00000 0.00000 0.86569 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.86743 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 21 H 1S 0.85183 52 22 H 1S 0.00000 0.87425 53 23 H 1S 0.00000 0.00000 0.87802 54 24 H 1S 0.00000 0.00000 0.00000 0.85707 Gross orbital populations: 1 1 1 C 1S 1.08686 2 1PX 1.02083 3 1PY 1.02382 4 1PZ 1.11820 5 2 C 1S 1.08266 6 1PX 0.99658 7 1PY 1.10837 8 1PZ 1.08253 9 3 C 1S 1.12724 10 1PX 0.94869 11 1PY 0.97001 12 1PZ 1.03811 13 4 C 1S 1.12650 14 1PX 0.94234 15 1PY 1.00776 16 1PZ 1.05328 17 5 C 1S 1.08235 18 1PX 0.99554 19 1PY 1.06970 20 1PZ 1.11908 21 6 C 1S 1.08589 22 1PX 1.05420 23 1PY 0.99751 24 1PZ 1.10596 25 7 H 1S 0.85874 26 8 H 1S 0.87524 27 9 H 1S 0.86808 28 10 C 1S 1.11038 29 1PX 0.99543 30 1PY 1.06171 31 1PZ 1.01170 32 11 C 1S 1.10947 33 1PX 0.97998 34 1PY 1.04925 35 1PZ 1.00130 36 12 H 1S 0.87069 37 13 H 1S 0.87008 38 14 C 1S 1.10156 39 1PX 1.04088 40 1PY 0.98709 41 1PZ 1.04627 42 15 C 1S 1.10184 43 1PX 1.04524 44 1PY 0.98604 45 1PZ 1.00301 46 16 H 1S 0.86308 47 17 H 1S 0.86070 48 18 H 1S 0.86396 49 19 H 1S 0.86569 50 20 H 1S 0.86743 51 21 H 1S 0.85183 52 22 H 1S 0.87425 53 23 H 1S 0.87802 54 24 H 1S 0.85707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249701 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.270148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.084047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129873 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.266670 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243555 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858737 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875236 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868078 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.179226 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.139998 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870689 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870079 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.175793 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136134 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863078 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860702 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863956 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.865692 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867426 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.851833 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.874253 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878023 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857072 Mulliken charges: 1 1 C -0.249701 2 C -0.270148 3 C -0.084047 4 C -0.129873 5 C -0.266670 6 C -0.243555 7 H 0.141263 8 H 0.124764 9 H 0.131922 10 C -0.179226 11 C -0.139998 12 H 0.129311 13 H 0.129921 14 C -0.175793 15 C -0.136134 16 H 0.136922 17 H 0.139298 18 H 0.136044 19 H 0.134308 20 H 0.132574 21 H 0.148167 22 H 0.125747 23 H 0.121977 24 H 0.142928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000810 2 C 0.009941 3 C 0.048527 4 C 0.004435 5 C 0.005570 6 C 0.008342 10 C -0.037963 11 C -0.003076 14 C -0.036496 15 C -0.000089 APT charges: 1 1 C -0.249701 2 C -0.270148 3 C -0.084047 4 C -0.129873 5 C -0.266670 6 C -0.243555 7 H 0.141263 8 H 0.124764 9 H 0.131922 10 C -0.179226 11 C -0.139998 12 H 0.129311 13 H 0.129921 14 C -0.175793 15 C -0.136134 16 H 0.136922 17 H 0.139298 18 H 0.136044 19 H 0.134308 20 H 0.132574 21 H 0.148167 22 H 0.125747 23 H 0.121977 24 H 0.142928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000810 2 C 0.009941 3 C 0.048527 4 C 0.004435 5 C 0.005570 6 C 0.008342 10 C -0.037963 11 C -0.003076 14 C -0.036496 15 C -0.000089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7787 Y= -0.1407 Z= -0.1972 Tot= 0.8155 N-N= 3.017598215066D+02 E-N=-5.356948255857D+02 KE=-3.474037231255D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.068616 -1.125279 2 O -1.025547 -1.060419 3 O -0.984510 -1.031785 4 O -0.922442 -0.954739 5 O -0.910105 -0.949539 6 O -0.797355 -0.833945 7 O -0.787255 -0.816168 8 O -0.728805 -0.765974 9 O -0.682621 -0.735296 10 O -0.622334 -0.639693 11 O -0.609081 -0.653539 12 O -0.577043 -0.598146 13 O -0.568305 -0.575805 14 O -0.545286 -0.560358 15 O -0.526763 -0.549784 16 O -0.495672 -0.512860 17 O -0.479146 -0.505495 18 O -0.476218 -0.498814 19 O -0.467988 -0.497975 20 O -0.459104 -0.490856 21 O -0.442284 -0.457895 22 O -0.422465 -0.462281 23 O -0.413400 -0.449471 24 O -0.407274 -0.438069 25 O -0.406874 -0.450528 26 O -0.330639 -0.379277 27 O -0.295184 -0.376198 28 V 0.015028 -0.299262 29 V 0.038808 -0.293838 30 V 0.081512 -0.251172 31 V 0.150298 -0.211589 32 V 0.155427 -0.199336 33 V 0.167033 -0.215097 34 V 0.171348 -0.205817 35 V 0.177605 -0.220005 36 V 0.182348 -0.209180 37 V 0.186825 -0.222854 38 V 0.195538 -0.190368 39 V 0.205478 -0.259706 40 V 0.212610 -0.209848 41 V 0.214121 -0.248247 42 V 0.219063 -0.246619 43 V 0.221028 -0.243491 44 V 0.223413 -0.233925 45 V 0.226547 -0.245551 46 V 0.231126 -0.245011 47 V 0.232519 -0.239661 48 V 0.238176 -0.241254 49 V 0.239172 -0.235020 50 V 0.240076 -0.250991 51 V 0.240837 -0.235271 52 V 0.241362 -0.237985 53 V 0.244668 -0.243074 54 V 0.250857 -0.245796 Total kinetic energy from orbitals=-3.474037231255D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.653 0.536 94.811 7.203 -5.032 33.454 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 -0.000003258 0.000023303 0.000017555 2 6 -0.000015198 -0.000005196 -0.000033232 3 6 -0.000457138 0.073190029 -0.000172730 4 6 0.000521776 -0.073178652 0.000227163 5 6 -0.000035371 -0.000034834 -0.000031415 6 6 -0.000017213 -0.000033418 0.000020894 7 1 -0.000009351 0.000005645 -0.000001302 8 1 0.000005696 -0.000010063 0.000009759 9 1 0.000007637 -0.000003058 0.000002456 10 6 0.000012111 -0.000011164 -0.000011142 11 6 -0.000014156 0.000007253 -0.000001871 12 1 0.000007595 0.000014372 0.000015608 13 1 -0.000007205 0.000010631 -0.000004479 14 6 0.000016823 0.000029850 -0.000016527 15 6 -0.000036967 -0.000028353 0.000010233 16 1 -0.000006773 -0.000011909 -0.000001972 17 1 -0.000004985 -0.000013873 0.000004084 18 1 0.000004917 0.000017784 -0.000003701 19 1 -0.000005085 0.000008555 0.000003136 20 1 -0.000011840 0.000009604 -0.000008887 21 1 -0.000003346 -0.000002518 0.000006185 22 1 0.000008158 -0.000004961 -0.000018963 23 1 0.000037464 0.000015186 -0.000014900 24 1 0.000005710 0.000005786 0.000004047 ------------------------------------------------------------------- Cartesian Forces: Max 0.073190029 RMS 0.012197720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041217131 RMS 0.013311528 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04439 -0.00729 0.00039 0.00179 0.00732 Eigenvalues --- 0.00969 0.01283 0.01845 0.01970 0.02043 Eigenvalues --- 0.02413 0.02555 0.02735 0.02822 0.02988 Eigenvalues --- 0.03127 0.03328 0.03382 0.03861 0.04502 Eigenvalues --- 0.05236 0.06924 0.07202 0.07452 0.07778 Eigenvalues --- 0.08095 0.08834 0.09085 0.09490 0.10250 Eigenvalues --- 0.10561 0.10974 0.11123 0.11269 0.11621 Eigenvalues --- 0.12070 0.12413 0.14399 0.15015 0.16067 Eigenvalues --- 0.19577 0.21831 0.25114 0.25220 0.25332 Eigenvalues --- 0.25337 0.25411 0.25479 0.26380 0.26697 Eigenvalues --- 0.27087 0.27228 0.27398 0.27507 0.27779 Eigenvalues --- 0.30654 0.33603 0.35613 0.38915 0.40956 Eigenvalues --- 0.41261 0.44170 0.47461 0.47982 0.73914 Eigenvalues --- 0.74655 Eigenvectors required to have negative eigenvalues: D21 D23 D30 D31 A16 1 0.23155 0.22443 -0.22033 -0.21731 -0.21354 D28 D37 D27 D29 D19 1 0.21213 -0.21009 0.20843 -0.20759 0.20712 RFO step: Lambda0=8.220357224D-02 Lambda=-6.01268197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.14002984 RMS(Int)= 0.04370366 Iteration 2 RMS(Cart)= 0.07556419 RMS(Int)= 0.00726873 Iteration 3 RMS(Cart)= 0.00391478 RMS(Int)= 0.00690661 Iteration 4 RMS(Cart)= 0.00001582 RMS(Int)= 0.00690660 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00690660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90527 -0.01250 0.00000 -0.00231 -0.00314 2.90213 R2 2.90554 -0.03332 0.00000 -0.04272 -0.04394 2.86161 R3 2.09249 0.00002 0.00000 0.00706 0.00706 2.09955 R4 2.09282 0.00002 0.00000 0.00118 0.00118 2.09401 R5 2.82898 0.00635 0.00000 -0.02897 -0.02815 2.80083 R6 2.09738 0.00000 0.00000 0.01137 0.01137 2.10875 R7 2.10054 -0.00001 0.00000 -0.00718 -0.00718 2.09336 R8 2.76979 0.01001 0.00000 -0.03072 -0.03127 2.73852 R9 2.05342 -0.00001 0.00000 -0.01270 -0.01270 2.04073 R10 2.83643 0.00958 0.00000 -0.02624 -0.02611 2.81032 R11 2.75871 0.00848 0.00000 -0.04100 -0.04002 2.71869 R12 2.05472 0.00000 0.00000 -0.01803 -0.01803 2.03669 R13 2.90315 -0.02366 0.00000 -0.04176 -0.04153 2.86162 R14 2.09740 0.00002 0.00000 0.01217 0.01217 2.10957 R15 2.09628 0.00000 0.00000 0.00484 0.00484 2.10112 R16 2.09312 -0.00001 0.00000 0.00045 0.00045 2.09357 R17 2.09172 0.00004 0.00000 0.01210 0.01210 2.10381 R18 2.07075 0.00000 0.00000 0.01205 0.01205 2.08280 R19 2.53660 -0.02084 0.00000 -0.01264 -0.01291 2.52369 R20 2.53901 -0.02054 0.00000 -0.00386 -0.00310 2.53591 R21 2.07049 -0.00001 0.00000 0.00954 0.00954 2.08003 R22 2.75582 -0.03365 0.00000 -0.04035 -0.04027 2.71556 R23 2.06630 0.00000 0.00000 0.00464 0.00464 2.07094 R24 2.06731 -0.00001 0.00000 0.00740 0.00740 2.07471 A1 1.99973 -0.02947 0.00000 -0.02068 -0.03823 1.96150 A2 1.91040 0.01464 0.00000 -0.00070 0.00568 1.91607 A3 1.89298 0.00321 0.00000 0.01695 0.02088 1.91385 A4 1.89795 -0.00239 0.00000 -0.01379 -0.00996 1.88800 A5 1.90960 0.02023 0.00000 0.03635 0.04300 1.95260 A6 1.84710 -0.00433 0.00000 -0.01800 -0.02045 1.82665 A7 1.97170 0.00406 0.00000 -0.04844 -0.05512 1.91658 A8 1.90892 -0.01573 0.00000 -0.07353 -0.06816 1.84076 A9 1.91110 0.01349 0.00000 0.09171 0.09109 2.00220 A10 1.92632 0.01061 0.00000 0.03635 0.03543 1.96175 A11 1.90196 -0.01312 0.00000 0.00132 0.00294 1.90490 A12 1.83909 0.00061 0.00000 -0.00271 -0.00205 1.83703 A13 2.04912 -0.03959 0.00000 0.10969 0.08760 2.13673 A14 2.04280 0.01736 0.00000 0.05617 0.02799 2.07079 A15 2.01810 0.00636 0.00000 0.06241 0.03518 2.05328 A16 2.05565 -0.04122 0.00000 0.04217 0.03020 2.08585 A17 2.03490 0.01000 0.00000 0.06610 0.04431 2.07922 A18 2.01588 0.01311 0.00000 0.09090 0.06809 2.08397 A19 1.94996 -0.00080 0.00000 0.03047 0.01562 1.96558 A20 1.91559 0.00389 0.00000 -0.00418 0.00231 1.91790 A21 1.92960 -0.00341 0.00000 -0.00097 0.00144 1.93105 A22 1.91123 -0.00890 0.00000 -0.02828 -0.02372 1.88751 A23 1.91081 0.00931 0.00000 0.01013 0.01393 1.92474 A24 1.84362 -0.00012 0.00000 -0.00989 -0.01180 1.83182 A25 1.98225 -0.01859 0.00000 -0.01125 -0.02151 1.96074 A26 1.91195 0.00257 0.00000 0.01734 0.01874 1.93069 A27 1.90248 0.00874 0.00000 -0.00669 -0.00204 1.90044 A28 1.90877 0.00038 0.00000 0.02336 0.02495 1.93372 A29 1.90908 0.01090 0.00000 -0.00926 -0.00479 1.90429 A30 1.84423 -0.00283 0.00000 -0.01391 -0.01537 1.82886 A31 1.98733 -0.00728 0.00000 -0.02321 -0.01534 1.97199 A32 2.20468 0.01459 0.00000 0.05435 0.03772 2.24240 A33 2.09113 -0.00731 0.00000 -0.03159 -0.02378 2.06735 A34 2.18925 0.00881 0.00000 0.02209 0.01155 2.20080 A35 2.00355 -0.00431 0.00000 0.00952 0.01299 2.01654 A36 2.09036 -0.00451 0.00000 -0.03216 -0.02791 2.06245 A37 2.19657 -0.03338 0.00000 -0.01871 -0.03116 2.16541 A38 2.08856 0.01630 0.00000 0.00528 0.01145 2.10001 A39 1.99620 0.01730 0.00000 0.01297 0.01899 2.01518 A40 2.19398 -0.03035 0.00000 -0.01490 -0.03088 2.16311 A41 2.08708 0.01551 0.00000 0.00200 0.00956 2.09664 A42 1.99964 0.01506 0.00000 0.00991 0.01727 2.01691 D1 -0.69648 0.01940 0.00000 -0.03566 -0.03098 -0.72747 D2 -2.84939 0.01447 0.00000 0.00561 0.00433 -2.84507 D3 1.42669 0.01501 0.00000 -0.00109 -0.00154 1.42516 D4 1.44040 0.00658 0.00000 -0.06891 -0.06580 1.37460 D5 -0.71251 0.00166 0.00000 -0.02764 -0.03049 -0.74300 D6 -2.71961 0.00220 0.00000 -0.03434 -0.03635 -2.75596 D7 -2.83529 0.01100 0.00000 -0.08140 -0.07559 -2.91088 D8 1.29499 0.00608 0.00000 -0.04012 -0.04028 1.25471 D9 -0.71211 0.00662 0.00000 -0.04683 -0.04614 -0.75826 D10 -0.59417 0.00978 0.00000 -0.13826 -0.13344 -0.72761 D11 1.54565 -0.00084 0.00000 -0.10294 -0.10234 1.44331 D12 -2.72740 0.00203 0.00000 -0.11377 -0.11162 -2.83902 D13 -2.73779 0.01313 0.00000 -0.11237 -0.10802 -2.84581 D14 -0.59796 0.00251 0.00000 -0.07705 -0.07693 -0.67489 D15 1.41217 0.00538 0.00000 -0.08788 -0.08621 1.32597 D16 1.53560 0.00867 0.00000 -0.10304 -0.10119 1.43441 D17 -2.60775 -0.00195 0.00000 -0.06771 -0.07010 -2.67785 D18 -0.59762 0.00091 0.00000 -0.07854 -0.07938 -0.67700 D19 3.09158 0.03376 0.00000 0.04067 0.03152 3.12311 D20 -0.67374 0.01079 0.00000 0.42714 0.42399 -0.24975 D21 -1.04835 0.02409 0.00000 -0.06254 -0.06845 -1.11680 D22 1.46952 0.00112 0.00000 0.32393 0.32401 1.79353 D23 0.96326 0.02320 0.00000 -0.04485 -0.04887 0.91439 D24 -2.80206 0.00023 0.00000 0.34162 0.34360 -2.45846 D25 1.29101 -0.00896 0.00000 0.26960 0.27380 1.56481 D26 -1.83968 -0.00891 0.00000 0.31830 0.32243 -1.51725 D27 -1.23558 0.00949 0.00000 -0.10891 -0.11214 -1.34772 D28 1.91692 0.00954 0.00000 -0.06021 -0.06351 1.85341 D29 -2.72978 -0.02707 0.00000 0.26690 0.27039 -2.45939 D30 1.42989 -0.01794 0.00000 0.28526 0.28848 1.71837 D31 -0.59703 -0.01812 0.00000 0.30034 0.30063 -0.29639 D32 1.04206 -0.00347 0.00000 -0.07977 -0.08059 0.96147 D33 -1.08145 0.00566 0.00000 -0.06141 -0.06250 -1.14396 D34 -3.10837 0.00549 0.00000 -0.04633 -0.05035 3.12446 D35 2.36687 0.02582 0.00000 0.17159 0.16175 2.52862 D36 -0.78246 0.02362 0.00000 0.08771 0.07892 -0.70353 D37 -1.39824 0.00165 0.00000 0.50599 0.50524 -0.89300 D38 1.73562 -0.00055 0.00000 0.42211 0.42241 2.15803 D39 1.33501 -0.00684 0.00000 0.04834 0.04283 1.37783 D40 -0.80657 0.00253 0.00000 0.01634 0.01517 -0.79141 D41 -2.81861 -0.00034 0.00000 0.02516 0.02246 -2.79616 D42 -2.82216 -0.00859 0.00000 0.04381 0.03957 -2.78259 D43 1.31945 0.00078 0.00000 0.01182 0.01191 1.33136 D44 -0.69259 -0.00209 0.00000 0.02064 0.01920 -0.67339 D45 -0.80850 -0.00850 0.00000 0.02180 0.01985 -0.78865 D46 -2.95008 0.00087 0.00000 -0.01020 -0.00781 -2.95789 D47 1.32107 -0.00200 0.00000 -0.00138 -0.00052 1.32055 D48 0.13595 -0.00197 0.00000 0.01954 0.02091 0.15686 D49 -3.08553 0.00231 0.00000 -0.02803 -0.02730 -3.11283 D50 -2.99415 -0.00193 0.00000 0.07078 0.07175 -2.92240 D51 0.06756 0.00236 0.00000 0.02321 0.02354 0.09110 D52 -0.13166 0.01110 0.00000 -0.07845 -0.08128 -0.21294 D53 3.07928 0.00634 0.00000 -0.07054 -0.06987 3.00941 D54 3.01802 0.01339 0.00000 0.00909 0.00333 3.02135 D55 -0.05423 0.00864 0.00000 0.01700 0.01474 -0.03949 D56 -0.22262 0.00487 0.00000 -0.15482 -0.15287 -0.37549 D57 2.99536 0.00063 0.00000 -0.10908 -0.10648 2.88888 D58 2.85283 0.00950 0.00000 -0.16256 -0.16392 2.68890 D59 -0.21238 0.00526 0.00000 -0.11682 -0.11753 -0.32991 Item Value Threshold Converged? Maximum Force 0.041217 0.000450 NO RMS Force 0.013312 0.000300 NO Maximum Displacement 0.800312 0.001800 NO RMS Displacement 0.208712 0.001200 NO Predicted change in Energy= 1.811595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361603 1.520343 -0.094123 2 6 0 -2.796602 1.062440 -0.393460 3 6 0 -3.638073 1.224109 0.815884 4 6 0 -3.717494 3.493060 0.773464 5 6 0 -2.350735 3.803743 0.276399 6 6 0 -1.321506 2.789936 0.730267 7 1 0 -5.243250 -0.153580 1.112045 8 1 0 -0.822625 0.726395 0.465823 9 1 0 -2.708665 -0.003736 -0.710905 10 6 0 -5.049103 0.894191 0.830500 11 6 0 -4.850023 3.704585 -0.088161 12 1 0 -2.033052 4.809411 0.642345 13 1 0 -1.444178 2.559984 1.807042 14 6 0 -5.959375 2.950958 -0.135110 15 6 0 -6.086303 1.665194 0.493939 16 1 0 -4.817341 4.619793 -0.698801 17 1 0 -6.817798 3.266991 -0.738616 18 1 0 -7.110734 1.280575 0.583203 19 1 0 -3.874489 3.366143 1.832157 20 1 0 -3.152501 1.390328 1.766036 21 1 0 -3.280262 1.580989 -1.244521 22 1 0 -0.798568 1.626023 -1.042653 23 1 0 -0.306447 3.240027 0.649704 24 1 0 -2.346486 3.887328 -0.832309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535740 0.000000 3 C 2.469449 1.482134 0.000000 4 C 3.192889 2.849152 2.270736 0.000000 5 C 2.515867 2.856966 2.933052 1.487155 0.000000 6 C 1.514297 2.534347 2.797432 2.497400 1.514302 7 H 4.395912 3.119509 2.135962 3.967436 4.972460 8 H 1.111032 2.178963 2.880453 4.016136 3.441087 9 H 2.125514 1.115900 2.168521 3.930479 3.949656 10 C 3.852875 2.569075 1.449160 2.920711 4.006709 11 C 4.115826 3.360161 2.904975 1.438666 2.527683 12 H 3.436742 3.961779 3.931996 2.141803 1.116335 13 H 2.168433 2.985615 2.753203 2.665873 2.170633 14 C 4.815376 3.692747 3.045463 2.478994 3.730800 15 C 4.763359 3.460191 2.508393 3.005076 4.309894 16 H 4.681277 4.102607 3.900720 2.155633 2.775086 17 H 5.765086 4.598826 4.086623 3.456787 4.612268 18 H 5.793855 4.428678 3.480906 4.055288 5.396119 19 H 3.664987 3.379683 2.382648 1.077769 2.221194 20 H 2.585423 2.213052 1.079907 2.392885 2.947273 21 H 2.237933 1.107757 2.121475 2.814151 2.849185 22 H 1.108100 2.175136 3.417379 3.912063 2.981876 23 H 2.150336 3.468566 3.897598 3.422658 2.153194 24 H 2.667870 2.893992 3.387842 2.147934 1.111863 6 7 8 9 10 6 C 0.000000 7 H 4.918345 0.000000 8 H 2.139397 4.553448 0.000000 9 H 3.435955 3.125655 2.339856 0.000000 10 C 4.183166 1.102172 4.245499 2.942762 0.000000 11 C 3.735885 4.059625 5.039490 4.327224 2.963425 12 H 2.142966 5.929356 4.262313 5.045207 4.945797 13 H 1.107868 4.720106 2.355260 3.809415 4.089497 14 C 4.720661 3.421460 5.629921 4.430448 2.447712 15 C 4.901448 2.097792 5.346816 3.955428 1.335479 16 H 4.196603 5.123051 5.698479 5.081700 4.033930 17 H 5.709153 4.195766 6.621738 5.251990 3.349715 18 H 5.984560 2.413290 6.313573 4.764701 2.112054 19 H 2.839700 3.844543 4.260166 4.379770 2.914375 20 H 2.526710 2.680035 2.749488 2.876741 2.172206 21 H 3.032831 3.523557 3.113774 1.767151 2.811796 22 H 2.184354 5.250229 1.756534 2.532714 4.702268 23 H 1.113291 6.008523 2.572664 4.259566 5.294187 24 H 2.167140 5.338604 3.741497 3.909769 4.362103 11 12 13 14 15 11 C 0.000000 12 H 3.112813 0.000000 13 H 4.062227 2.600618 0.000000 14 C 1.341946 4.412969 4.930702 0.000000 15 C 2.454862 5.131956 4.906548 1.437012 0.000000 16 H 1.100707 3.096271 4.679775 2.099286 3.429658 17 H 2.118188 5.213435 5.987990 1.095895 2.149426 18 H 3.381918 6.183772 5.936710 2.152157 1.097888 19 H 2.180327 2.624798 2.560651 2.896423 3.094540 20 H 3.416930 3.769081 2.070783 3.732086 3.209514 21 H 2.882877 3.941890 3.693463 3.207063 3.301999 22 H 4.652501 3.807509 3.067549 5.404907 5.506613 23 H 4.626483 2.333277 1.759637 5.714463 5.992587 24 H 2.618177 1.767224 3.089041 3.796821 4.547862 16 17 18 19 20 16 H 0.000000 17 H 2.415261 0.000000 18 H 4.248948 2.403927 0.000000 19 H 2.977643 3.909190 4.047562 0.000000 20 H 4.390508 4.819704 4.132644 2.104633 0.000000 21 H 3.448877 3.951291 4.254801 3.606358 3.019292 22 H 5.023090 6.246307 6.527341 4.555638 3.672232 23 H 4.906158 6.657766 7.081115 3.760987 3.573178 24 H 2.580592 4.515112 5.612210 3.115414 3.692705 21 22 23 24 21 H 0.000000 22 H 2.490298 0.000000 23 H 3.896674 2.389825 0.000000 24 H 2.522114 2.748417 2.603290 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222261 -0.858017 -0.434715 2 6 0 0.771297 -1.244851 -0.756527 3 6 0 -0.067077 -1.104636 0.457635 4 6 0 -0.056782 1.165287 0.517517 5 6 0 1.322784 1.443725 0.036997 6 6 0 2.309729 0.370588 0.446179 7 1 0 -1.726316 -2.429683 0.688961 8 1 0 2.727668 -1.697072 0.089634 9 1 0 0.818136 -2.298294 -1.121625 10 6 0 -1.490065 -1.378800 0.455265 11 6 0 -1.177269 1.460031 -0.335358 12 1 0 1.678701 2.418539 0.448415 13 1 0 2.174570 0.097418 1.511299 14 6 0 -2.315331 0.753759 -0.417903 15 6 0 -2.494937 -0.552997 0.152302 16 1 0 -1.106515 2.399796 -0.904033 17 1 0 -3.158646 1.130356 -1.007802 18 1 0 -3.534030 -0.900417 0.222608 19 1 0 -0.222112 0.997140 1.569172 20 1 0 0.421574 -1.000707 1.415036 21 1 0 0.311249 -0.669779 -1.584038 22 1 0 2.792116 -0.732091 -1.376677 23 1 0 3.342012 0.783342 0.387506 24 1 0 1.333942 1.576913 -1.066804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3194677 1.1556380 0.8781835 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.6361182306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.016119 -0.000095 0.018632 Ang= -2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110531401826 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0032 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 0.003535467 -0.008720402 -0.006915291 2 6 0.005646193 -0.021762967 0.000614853 3 6 -0.005629039 0.074293024 -0.002046840 4 6 0.000347778 -0.070040452 -0.001224075 5 6 -0.003099711 0.020871079 -0.001298948 6 6 0.017601585 0.005844074 0.004369101 7 1 0.000482941 0.000513417 0.000277787 8 1 -0.000970525 -0.001524129 -0.001280415 9 1 -0.006066022 0.000008219 -0.000508923 10 6 0.001703384 -0.024591737 0.001412487 11 6 -0.000152626 0.021007526 0.001000351 12 1 -0.002060102 0.000461588 -0.000917009 13 1 -0.000505617 0.000151597 0.000727515 14 6 -0.007510345 0.007502084 -0.004819911 15 6 -0.011012647 -0.005342076 0.001530002 16 1 0.002542697 -0.001886881 -0.001482049 17 1 0.001742724 -0.000765894 0.000028641 18 1 0.001519501 0.000416280 0.001060733 19 1 -0.001534598 0.008170962 0.003594153 20 1 0.000756319 -0.008485816 0.005141772 21 1 0.003759271 0.002128617 -0.000758924 22 1 -0.001386037 0.002205335 0.000324967 23 1 -0.000291184 -0.000238500 0.000873405 24 1 0.000580593 -0.000214949 0.000296617 ------------------------------------------------------------------- Cartesian Forces: Max 0.074293024 RMS 0.013709050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020961923 RMS 0.007190823 Search for a saddle point. Step number 2 out of a maximum of 135 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 --- -0.04288 -0.00363 0.00038 0.00180 0.00821 Eigenvalues --- 0.00970 0.01282 0.01841 0.01979 0.02043 Eigenvalues --- 0.02400 0.02583 0.02731 0.02828 0.02998 Eigenvalues --- 0.03126 0.03325 0.03378 0.03853 0.04437 Eigenvalues --- 0.05311 0.06913 0.07181 0.07447 0.07768 Eigenvalues --- 0.08082 0.08500 0.08709 0.09391 0.10131 Eigenvalues --- 0.10473 0.10962 0.11106 0.11246 0.11616 Eigenvalues --- 0.12057 0.12354 0.14293 0.14975 0.15990 Eigenvalues --- 0.19472 0.21785 0.25093 0.25220 0.25332 Eigenvalues --- 0.25336 0.25406 0.25477 0.26382 0.26690 Eigenvalues --- 0.27081 0.27212 0.27380 0.27497 0.27777 Eigenvalues --- 0.30586 0.33569 0.35564 0.38791 0.40929 Eigenvalues --- 0.41167 0.44078 0.47484 0.47969 0.73925 Eigenvalues --- 0.74627 Eigenvectors required to have negative eigenvalues: D28 D21 D23 D27 D19 1 0.24315 0.24233 0.24012 0.23769 0.23050 D30 D31 D37 D29 D36 1 -0.21250 -0.20820 -0.19540 -0.19239 0.19089 RFO step: Lambda0=5.068022485D-02 Lambda=-2.39035561D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10323638 RMS(Int)= 0.04314680 Iteration 2 RMS(Cart)= 0.06131337 RMS(Int)= 0.00534144 Iteration 3 RMS(Cart)= 0.00350819 RMS(Int)= 0.00445640 Iteration 4 RMS(Cart)= 0.00003367 RMS(Int)= 0.00445636 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00445636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90213 0.00194 0.00000 0.00402 0.00432 2.90645 R2 2.86161 -0.00058 0.00000 0.01552 0.01754 2.87914 R3 2.09955 -0.00003 0.00000 -0.00136 -0.00136 2.09819 R4 2.09401 -0.00077 0.00000 -0.00090 -0.00090 2.09311 R5 2.80083 0.01075 0.00000 -0.00661 -0.01002 2.79081 R6 2.10875 -0.00034 0.00000 0.00303 0.00303 2.11177 R7 2.09336 -0.00006 0.00000 0.00716 0.00716 2.10052 R8 2.73852 0.01238 0.00000 -0.01579 -0.01606 2.72246 R9 2.04073 0.00356 0.00000 -0.00389 -0.00389 2.03683 R10 2.81032 0.01385 0.00000 -0.01568 -0.01353 2.79679 R11 2.71869 0.00872 0.00000 -0.04677 -0.04822 2.67047 R12 2.03669 0.00279 0.00000 -0.00377 -0.00377 2.03292 R13 2.86162 0.00026 0.00000 0.02837 0.02758 2.88919 R14 2.10957 -0.00047 0.00000 0.00337 0.00337 2.11294 R15 2.10112 -0.00031 0.00000 -0.00932 -0.00932 2.09180 R16 2.09357 0.00073 0.00000 0.00263 0.00263 2.09619 R17 2.10381 -0.00043 0.00000 -0.00351 -0.00351 2.10030 R18 2.08280 -0.00050 0.00000 0.00236 0.00236 2.08516 R19 2.52369 0.00119 0.00000 0.01683 0.01649 2.54017 R20 2.53591 0.00062 0.00000 0.01612 0.01674 2.55265 R21 2.08003 -0.00067 0.00000 0.00504 0.00504 2.08507 R22 2.71556 -0.00096 0.00000 -0.00761 -0.00652 2.70904 R23 2.07094 -0.00160 0.00000 0.00094 0.00094 2.07188 R24 2.07471 -0.00148 0.00000 -0.00164 -0.00164 2.07306 A1 1.96150 -0.01120 0.00000 0.02167 0.01632 1.97782 A2 1.91607 0.00599 0.00000 -0.00203 0.00265 1.91873 A3 1.91385 -0.00018 0.00000 -0.01255 -0.01398 1.89987 A4 1.88800 -0.00230 0.00000 0.00106 -0.00030 1.88770 A5 1.95260 0.00963 0.00000 -0.01037 -0.00576 1.94684 A6 1.82665 -0.00112 0.00000 0.00094 0.00016 1.82681 A7 1.91658 0.00661 0.00000 0.05541 0.05172 1.96830 A8 1.84076 -0.00455 0.00000 0.01280 0.01461 1.85537 A9 2.00220 0.00169 0.00000 -0.03430 -0.03416 1.96804 A10 1.96175 0.00319 0.00000 -0.01536 -0.01246 1.94929 A11 1.90490 -0.00766 0.00000 -0.01051 -0.01158 1.89332 A12 1.83703 0.00083 0.00000 -0.01157 -0.01221 1.82483 A13 2.13673 -0.01592 0.00000 0.00614 0.00171 2.13843 A14 2.07079 0.00963 0.00000 0.00846 -0.00302 2.06776 A15 2.05328 0.00256 0.00000 0.03482 0.02339 2.07667 A16 2.08585 -0.02096 0.00000 0.04554 0.03468 2.12054 A17 2.07922 0.00752 0.00000 0.02917 0.01338 2.09260 A18 2.08397 0.00827 0.00000 0.00140 -0.01430 2.06968 A19 1.96558 -0.00080 0.00000 -0.01333 -0.02451 1.94107 A20 1.91790 0.00166 0.00000 -0.00106 0.00078 1.91867 A21 1.93105 -0.00203 0.00000 0.00873 0.01295 1.94400 A22 1.88751 -0.00191 0.00000 -0.02920 -0.02485 1.86266 A23 1.92474 0.00353 0.00000 0.03336 0.03533 1.96008 A24 1.83182 -0.00040 0.00000 0.00154 0.00036 1.83218 A25 1.96074 -0.00875 0.00000 0.03102 0.02898 1.98972 A26 1.93069 0.00039 0.00000 -0.01338 -0.01198 1.91871 A27 1.90044 0.00551 0.00000 0.00201 0.00176 1.90220 A28 1.93372 -0.00136 0.00000 -0.01376 -0.01615 1.91757 A29 1.90429 0.00665 0.00000 -0.00134 0.00211 1.90639 A30 1.82886 -0.00159 0.00000 -0.00689 -0.00727 1.82159 A31 1.97199 -0.00212 0.00000 -0.01378 -0.00852 1.96347 A32 2.24240 0.00352 0.00000 0.03834 0.02523 2.26763 A33 2.06735 -0.00132 0.00000 -0.02080 -0.01539 2.05196 A34 2.20080 0.00266 0.00000 0.03241 0.02732 2.22812 A35 2.01654 -0.00198 0.00000 -0.00966 -0.00704 2.00951 A36 2.06245 -0.00060 0.00000 -0.02141 -0.01886 2.04359 A37 2.16541 -0.01422 0.00000 0.04578 0.03560 2.20101 A38 2.10001 0.00648 0.00000 -0.04092 -0.04132 2.05870 A39 2.01518 0.00781 0.00000 -0.01452 -0.01329 2.00189 A40 2.16311 -0.01315 0.00000 0.02100 0.00911 2.17222 A41 2.09664 0.00648 0.00000 -0.02208 -0.01785 2.07879 A42 2.01691 0.00697 0.00000 -0.01168 -0.01032 2.00659 D1 -0.72747 0.01250 0.00000 -0.06422 -0.05772 -0.78519 D2 -2.84507 0.00779 0.00000 -0.08353 -0.08180 -2.92687 D3 1.42516 0.00882 0.00000 -0.05965 -0.05844 1.36671 D4 1.37460 0.00633 0.00000 -0.04999 -0.04527 1.32933 D5 -0.74300 0.00162 0.00000 -0.06930 -0.06935 -0.81235 D6 -2.75596 0.00265 0.00000 -0.04542 -0.04599 -2.80195 D7 -2.91088 0.00822 0.00000 -0.05698 -0.05138 -2.96225 D8 1.25471 0.00351 0.00000 -0.07630 -0.07546 1.17925 D9 -0.75826 0.00454 0.00000 -0.05241 -0.05210 -0.81035 D10 -0.72761 0.00791 0.00000 0.01450 0.02092 -0.70668 D11 1.44331 -0.00002 0.00000 0.00925 0.01186 1.45517 D12 -2.83902 0.00142 0.00000 -0.00523 -0.00235 -2.84137 D13 -2.84581 0.00909 0.00000 0.00255 0.00723 -2.83858 D14 -0.67489 0.00115 0.00000 -0.00270 -0.00184 -0.67673 D15 1.32597 0.00260 0.00000 -0.01717 -0.01605 1.30992 D16 1.43441 0.00654 0.00000 0.00645 0.01034 1.44476 D17 -2.67785 -0.00140 0.00000 0.00120 0.00128 -2.67658 D18 -0.67700 0.00004 0.00000 -0.01327 -0.01293 -0.68992 D19 3.12311 0.01898 0.00000 -0.10812 -0.11242 3.01068 D20 -0.24975 0.00049 0.00000 0.14783 0.14630 -0.10345 D21 -1.11680 0.01956 0.00000 -0.06580 -0.06748 -1.18428 D22 1.79353 0.00106 0.00000 0.19015 0.19124 1.98477 D23 0.91439 0.01762 0.00000 -0.09580 -0.09658 0.81781 D24 -2.45846 -0.00088 0.00000 0.16015 0.16214 -2.29632 D25 1.56481 -0.00763 0.00000 -0.21303 -0.20493 1.35988 D26 -1.51725 -0.00894 0.00000 -0.28889 -0.28237 -1.79962 D27 -1.34772 0.00977 0.00000 -0.46328 -0.46159 -1.80930 D28 1.85341 0.00847 0.00000 -0.53914 -0.53903 1.31438 D29 -2.45939 -0.01561 0.00000 -0.07130 -0.06628 -2.52567 D30 1.71837 -0.01380 0.00000 -0.02452 -0.01991 1.69846 D31 -0.29639 -0.01311 0.00000 -0.03082 -0.02841 -0.32481 D32 0.96147 0.00370 0.00000 -0.37563 -0.37547 0.58600 D33 -1.14396 0.00550 0.00000 -0.32885 -0.32910 -1.47306 D34 3.12446 0.00619 0.00000 -0.33516 -0.33760 2.78686 D35 2.52862 0.01796 0.00000 -0.03269 -0.03604 2.49258 D36 -0.70353 0.01905 0.00000 -0.01607 -0.01549 -0.71903 D37 -0.89300 -0.00153 0.00000 0.27697 0.27354 -0.61947 D38 2.15803 -0.00044 0.00000 0.29360 0.29408 2.45211 D39 1.37783 -0.00677 0.00000 0.09081 0.08974 1.46757 D40 -0.79141 0.00023 0.00000 0.09579 0.09651 -0.69489 D41 -2.79616 -0.00094 0.00000 0.11256 0.11292 -2.68324 D42 -2.78259 -0.00651 0.00000 0.06074 0.05959 -2.72300 D43 1.33136 0.00049 0.00000 0.06572 0.06637 1.39773 D44 -0.67339 -0.00068 0.00000 0.08249 0.08277 -0.59062 D45 -0.78865 -0.00619 0.00000 0.06397 0.06427 -0.72437 D46 -2.95789 0.00081 0.00000 0.06895 0.07105 -2.88683 D47 1.32055 -0.00036 0.00000 0.08572 0.08746 1.40801 D48 0.15686 0.00027 0.00000 0.23136 0.23724 0.39410 D49 -3.11283 0.00372 0.00000 0.10576 0.11165 -3.00118 D50 -2.92240 -0.00108 0.00000 0.15158 0.15623 -2.76616 D51 0.09110 0.00237 0.00000 0.02598 0.03064 0.12175 D52 -0.21294 0.00798 0.00000 -0.19258 -0.18908 -0.40202 D53 3.00941 0.00643 0.00000 -0.04081 -0.03544 2.97396 D54 3.02135 0.00693 0.00000 -0.21023 -0.21058 2.81077 D55 -0.03949 0.00538 0.00000 -0.05847 -0.05694 -0.09643 D56 -0.37549 0.00518 0.00000 0.04858 0.05614 -0.31935 D57 2.88888 0.00182 0.00000 0.16980 0.17767 3.06655 D58 2.68890 0.00667 0.00000 -0.09780 -0.09444 2.59446 D59 -0.32991 0.00331 0.00000 0.02343 0.02709 -0.30282 Item Value Threshold Converged? Maximum Force 0.020962 0.000450 NO RMS Force 0.007191 0.000300 NO Maximum Displacement 0.842001 0.001800 NO RMS Displacement 0.148974 0.001200 NO Predicted change in Energy= 1.865850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314426 1.494110 -0.002327 2 6 0 -2.721168 0.970463 -0.337581 3 6 0 -3.667160 1.112237 0.787599 4 6 0 -3.691119 3.595674 0.762392 5 6 0 -2.358922 3.825747 0.160142 6 6 0 -1.326035 2.841276 0.709218 7 1 0 -5.297083 -0.243610 0.666478 8 1 0 -0.783595 0.765198 0.645515 9 1 0 -2.594626 -0.098289 -0.638528 10 6 0 -5.075110 0.837194 0.655158 11 6 0 -4.878771 3.772919 0.017366 12 1 0 -1.995528 4.851007 0.418950 13 1 0 -1.487191 2.693221 1.796674 14 6 0 -6.009617 3.036705 0.079420 15 6 0 -6.112830 1.684281 0.543523 16 1 0 -4.890120 4.656555 -0.643310 17 1 0 -6.894114 3.407530 -0.451837 18 1 0 -7.133981 1.285553 0.584909 19 1 0 -3.768104 3.259675 1.781446 20 1 0 -3.289623 1.458777 1.735823 21 1 0 -3.161258 1.462289 -1.231989 22 1 0 -0.714936 1.530790 -0.932973 23 1 0 -0.314136 3.295707 0.639688 24 1 0 -2.407758 3.810222 -0.945603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538026 0.000000 3 C 2.511009 1.476831 0.000000 4 C 3.263439 3.007072 2.483680 0.000000 5 C 2.560058 2.920890 3.077064 1.479996 0.000000 6 C 1.523578 2.557758 2.911457 2.483056 1.528896 7 H 4.396422 3.019511 2.123592 4.162742 5.044683 8 H 1.110313 2.182384 2.907847 4.059428 3.476234 9 H 2.139952 1.117503 2.156279 4.100029 4.011420 10 C 3.873832 2.558190 1.440664 3.088064 4.068681 11 C 4.230593 3.554574 3.023324 1.413152 2.524444 12 H 3.451106 4.019641 4.112013 2.137485 1.118121 13 H 2.168899 3.007597 2.875762 2.596432 2.172732 14 C 4.942783 3.906039 3.113229 2.480793 3.735864 15 C 4.833094 3.576206 2.523511 3.092896 4.338741 16 H 4.816379 4.287785 4.013143 2.130509 2.782578 17 H 5.915754 4.833821 4.149433 3.430587 4.595366 18 H 5.852825 4.519202 3.477064 4.149875 5.425329 19 H 3.509929 3.290416 2.368419 1.075775 2.221453 20 H 2.631315 2.204675 1.077846 2.382246 2.991909 21 H 2.218979 1.111548 2.111210 2.968104 2.857920 22 H 1.107626 2.166432 3.442554 3.999459 3.027279 23 H 2.158360 3.486491 4.004022 3.392500 2.166116 24 H 2.729381 2.920985 3.445171 2.147160 1.106932 6 7 8 9 10 6 C 0.000000 7 H 5.028675 0.000000 8 H 2.146719 4.624900 0.000000 9 H 3.473728 3.004569 2.382059 0.000000 10 C 4.251451 1.103421 4.292130 2.949840 0.000000 11 C 3.737453 4.090090 5.119710 4.542441 3.010616 12 H 2.138105 6.075908 4.267781 5.096343 5.064614 13 H 1.109257 4.941417 2.353187 3.866413 4.197745 14 C 4.729776 3.407757 5.726388 4.691034 2.458175 15 C 4.927423 2.096980 5.408868 4.117349 1.344202 16 H 4.222235 5.088495 5.802351 5.279949 4.038286 17 H 5.715959 4.139077 6.747188 5.550785 3.337789 18 H 6.013981 2.391483 6.371958 4.900772 2.108296 19 H 2.699709 3.981700 4.052166 4.302237 2.974089 20 H 2.611685 2.841041 2.819574 2.923186 2.177651 21 H 3.006316 3.328065 3.108736 1.763143 2.759510 22 H 2.188060 5.167476 1.755697 2.504762 4.691946 23 H 1.111433 6.112058 2.573695 4.284120 5.358303 24 H 2.201684 5.232644 3.800229 3.925007 4.303034 11 12 13 14 15 11 C 0.000000 12 H 3.104293 0.000000 13 H 3.979259 2.610090 0.000000 14 C 1.350805 4.418131 4.849668 0.000000 15 C 2.482367 5.195752 4.897436 1.433560 0.000000 16 H 1.103374 3.089477 4.624730 2.097505 3.426077 17 H 2.101253 5.180544 5.899225 1.096394 2.137927 18 H 3.405153 6.256493 5.944421 2.141552 1.097018 19 H 2.146853 2.744223 2.350248 2.823294 3.084162 20 H 3.291465 3.862132 2.185479 3.554138 3.072934 21 H 3.138431 3.945622 3.672941 3.508807 3.451593 22 H 4.823672 3.806764 3.065713 5.596996 5.598291 23 H 4.631513 2.301035 1.754328 5.728830 6.019202 24 H 2.652284 1.764985 3.100842 3.823924 4.523791 16 17 18 19 20 16 H 0.000000 17 H 2.369117 0.000000 18 H 4.231676 2.373850 0.000000 19 H 3.014902 3.844652 4.081420 0.000000 20 H 4.295072 4.644981 4.016678 1.863937 0.000000 21 H 3.679517 4.280982 4.372057 3.560849 2.970589 22 H 5.223646 6.475792 6.600625 4.436096 3.708998 23 H 4.943443 6.670835 7.110135 3.637967 3.664608 24 H 2.640035 4.531375 5.572577 3.096844 3.673830 21 22 23 24 21 H 0.000000 22 H 2.465481 0.000000 23 H 3.869200 2.397672 0.000000 24 H 2.482453 2.839298 2.676028 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292531 -0.856612 -0.294995 2 6 0 0.882597 -1.348296 -0.663586 3 6 0 -0.080657 -1.206940 0.446905 4 6 0 -0.058266 1.276592 0.462123 5 6 0 1.288550 1.491296 -0.112661 6 6 0 2.293047 0.478894 0.438292 7 1 0 -1.732919 -2.529831 0.274761 8 1 0 2.798088 -1.605703 0.350039 9 1 0 0.994751 -2.414246 -0.979787 10 6 0 -1.490845 -1.453341 0.285135 11 6 0 -1.228877 1.488077 -0.300730 12 1 0 1.666123 2.505252 0.169344 13 1 0 2.109690 0.316387 1.520153 14 6 0 -2.374065 0.772313 -0.270755 15 6 0 -2.510564 -0.585238 0.169151 16 1 0 -1.212035 2.382302 -0.946882 17 1 0 -3.241880 1.168185 -0.811367 18 1 0 -3.539487 -0.965346 0.185948 19 1 0 -0.159725 0.925721 1.473996 20 1 0 0.286138 -0.882872 1.407214 21 1 0 0.467795 -0.833948 -1.557412 22 1 0 2.909205 -0.816199 -1.214188 23 1 0 3.314256 0.915315 0.394111 24 1 0 1.259291 1.494510 -1.219202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2195824 1.1467481 0.8359227 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.4760684587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.010828 0.003969 -0.009356 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125575704167 A.U. after 19 cycles NFock= 18 Conv=0.56D-08 -V/T= 1.0036 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 -0.000907194 -0.004012872 -0.002122084 2 6 0.006975495 -0.023172212 0.001002148 3 6 -0.022058119 0.040639908 -0.006030808 4 6 -0.021536660 -0.040326112 -0.013463060 5 6 0.005311396 0.018514923 0.005503905 6 6 0.009849560 0.003052083 0.000344055 7 1 0.000696132 0.000544570 -0.007673243 8 1 -0.001180426 -0.001212808 -0.000699706 9 1 -0.003915025 0.000323587 -0.000992579 10 6 0.033757500 -0.030303488 0.010048369 11 6 0.032397099 0.029706966 0.006145465 12 1 -0.002369326 0.000929823 -0.001942035 13 1 -0.000163427 0.000027412 0.000137877 14 6 -0.024470299 -0.025910339 0.004956822 15 6 -0.017188445 0.029588373 -0.005396570 16 1 0.002506126 -0.003745857 -0.003966092 17 1 -0.001410881 0.000328524 0.003604118 18 1 0.000667061 -0.000443722 0.000506106 19 1 0.001329008 0.003393281 0.006046403 20 1 -0.000501855 -0.000169521 0.004714900 21 1 0.002416347 0.002217484 0.000020452 22 1 -0.000962139 0.002458143 -0.000040283 23 1 -0.000554094 -0.000292037 -0.000553375 24 1 0.001312167 -0.002136106 -0.000150782 ------------------------------------------------------------------- Cartesian Forces: Max 0.040639908 RMS 0.013135975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025022130 RMS 0.005227948 Search for a saddle point. Step number 3 out of a maximum of 135 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 --- -0.04791 -0.00586 0.00005 0.00126 0.00870 Eigenvalues --- 0.01005 0.01294 0.01794 0.02004 0.02050 Eigenvalues --- 0.02356 0.02587 0.02714 0.02824 0.02998 Eigenvalues --- 0.03129 0.03328 0.03377 0.03836 0.04378 Eigenvalues --- 0.05319 0.06902 0.07136 0.07441 0.07474 Eigenvalues --- 0.07811 0.07981 0.08115 0.09357 0.10041 Eigenvalues --- 0.10424 0.10940 0.11050 0.11232 0.11510 Eigenvalues --- 0.11979 0.12388 0.14285 0.14967 0.15999 Eigenvalues --- 0.19536 0.21695 0.25081 0.25223 0.25332 Eigenvalues --- 0.25337 0.25407 0.25481 0.26384 0.26690 Eigenvalues --- 0.27068 0.27208 0.27380 0.27499 0.27772 Eigenvalues --- 0.30455 0.33551 0.35491 0.38753 0.40820 Eigenvalues --- 0.41117 0.44109 0.47365 0.47871 0.73837 Eigenvalues --- 0.74550 Eigenvectors required to have negative eigenvalues: D28 D27 D21 D23 D19 1 -0.28387 -0.28210 -0.23254 -0.23117 -0.23052 D30 D31 D37 D38 D29 1 0.20233 0.19348 0.18975 0.18966 0.18631 RFO step: Lambda0=1.135798522D-02 Lambda=-2.92092374D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09624662 RMS(Int)= 0.04405425 Iteration 2 RMS(Cart)= 0.07034230 RMS(Int)= 0.00565603 Iteration 3 RMS(Cart)= 0.00652764 RMS(Int)= 0.00308147 Iteration 4 RMS(Cart)= 0.00005591 RMS(Int)= 0.00308129 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00308129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90645 0.00013 0.00000 -0.00992 -0.01189 2.89456 R2 2.87914 0.00098 0.00000 0.01659 0.01762 2.89676 R3 2.09819 -0.00018 0.00000 0.00073 0.00073 2.09891 R4 2.09311 -0.00041 0.00000 0.00014 0.00014 2.09325 R5 2.79081 0.00707 0.00000 0.02163 0.01921 2.81002 R6 2.11177 -0.00049 0.00000 -0.00721 -0.00721 2.10456 R7 2.10052 0.00001 0.00000 0.00816 0.00816 2.10868 R8 2.72246 -0.01232 0.00000 -0.08349 -0.08579 2.63667 R9 2.03683 0.00392 0.00000 0.02004 0.02004 2.05688 R10 2.79679 0.01078 0.00000 0.04011 0.04262 2.83941 R11 2.67047 -0.01063 0.00000 -0.10504 -0.10285 2.56762 R12 2.03292 0.00457 0.00000 0.03069 0.03069 2.06361 R13 2.88919 0.00057 0.00000 0.01167 0.01374 2.90293 R14 2.11294 -0.00037 0.00000 -0.00726 -0.00726 2.10569 R15 2.09180 0.00012 0.00000 -0.00317 -0.00317 2.08863 R16 2.09619 0.00016 0.00000 0.00247 0.00247 2.09866 R17 2.10030 -0.00059 0.00000 -0.00358 -0.00358 2.09672 R18 2.08516 -0.00075 0.00000 -0.00795 -0.00795 2.07721 R19 2.54017 0.02249 0.00000 0.08296 0.08034 2.62051 R20 2.55265 0.02502 0.00000 0.08987 0.09178 2.64443 R21 2.08507 -0.00065 0.00000 -0.00484 -0.00484 2.08024 R22 2.70904 -0.01709 0.00000 -0.10543 -0.10596 2.60307 R23 2.07188 -0.00050 0.00000 0.00181 0.00181 2.07369 R24 2.07306 -0.00044 0.00000 0.00357 0.00357 2.07663 A1 1.97782 -0.00185 0.00000 0.02789 0.02010 1.99792 A2 1.91873 0.00059 0.00000 -0.00571 -0.00191 1.91681 A3 1.89987 -0.00012 0.00000 -0.00920 -0.00807 1.89180 A4 1.88770 -0.00144 0.00000 -0.01207 -0.01021 1.87749 A5 1.94684 0.00256 0.00000 -0.01006 -0.00717 1.93967 A6 1.82681 0.00042 0.00000 0.00744 0.00620 1.83301 A7 1.96830 0.00108 0.00000 0.03329 0.02794 1.99625 A8 1.85537 -0.00067 0.00000 0.03496 0.03800 1.89337 A9 1.96804 0.00047 0.00000 -0.04039 -0.04135 1.92669 A10 1.94929 0.00188 0.00000 0.00691 0.00707 1.95636 A11 1.89332 -0.00279 0.00000 -0.03459 -0.03340 1.85992 A12 1.82483 0.00009 0.00000 -0.00136 -0.00147 1.82335 A13 2.13843 -0.00572 0.00000 -0.03944 -0.03942 2.09901 A14 2.06776 0.00532 0.00000 0.01035 0.00924 2.07700 A15 2.07667 0.00066 0.00000 0.02746 0.02608 2.10275 A16 2.12054 -0.00679 0.00000 0.03502 0.03917 2.15971 A17 2.09260 0.00170 0.00000 -0.05722 -0.06071 2.03189 A18 2.06968 0.00537 0.00000 0.01996 0.01602 2.08570 A19 1.94107 0.00024 0.00000 -0.02607 -0.02914 1.91194 A20 1.91867 0.00119 0.00000 0.00729 0.00767 1.92635 A21 1.94400 -0.00148 0.00000 0.00096 0.00244 1.94644 A22 1.86266 0.00043 0.00000 0.01735 0.01913 1.88179 A23 1.96008 -0.00013 0.00000 0.00072 0.00056 1.96064 A24 1.83218 -0.00013 0.00000 0.00270 0.00220 1.83438 A25 1.98972 -0.00191 0.00000 0.03596 0.03288 2.02260 A26 1.91871 -0.00148 0.00000 -0.01789 -0.01619 1.90252 A27 1.90220 0.00263 0.00000 -0.00400 -0.00398 1.89822 A28 1.91757 -0.00050 0.00000 -0.01824 -0.01852 1.89905 A29 1.90639 0.00162 0.00000 0.00075 0.00285 1.90925 A30 1.82159 -0.00012 0.00000 0.00049 -0.00004 1.82155 A31 1.96347 0.00092 0.00000 0.04851 0.05553 2.01900 A32 2.26763 -0.00143 0.00000 -0.03008 -0.04422 2.22341 A33 2.05196 0.00052 0.00000 -0.01821 -0.01119 2.04078 A34 2.22812 -0.00282 0.00000 -0.02319 -0.02864 2.19948 A35 2.00951 0.00118 0.00000 0.04293 0.04547 2.05497 A36 2.04359 0.00171 0.00000 -0.01782 -0.01534 2.02825 A37 2.20101 -0.00656 0.00000 0.00499 -0.00548 2.19553 A38 2.05870 0.00424 0.00000 -0.03770 -0.03486 2.02383 A39 2.00189 0.00239 0.00000 0.01308 0.01601 2.01790 A40 2.17222 -0.00291 0.00000 0.00302 -0.01203 2.16019 A41 2.07879 0.00127 0.00000 -0.04220 -0.03742 2.04137 A42 2.00659 0.00183 0.00000 0.01538 0.01980 2.02638 D1 -0.78519 0.00633 0.00000 0.04841 0.05052 -0.73467 D2 -2.92687 0.00378 0.00000 -0.00477 -0.00570 -2.93257 D3 1.36671 0.00382 0.00000 -0.00328 -0.00424 1.36248 D4 1.32933 0.00365 0.00000 0.04785 0.04978 1.37912 D5 -0.81235 0.00109 0.00000 -0.00533 -0.00644 -0.81879 D6 -2.80195 0.00113 0.00000 -0.00384 -0.00497 -2.80692 D7 -2.96225 0.00440 0.00000 0.04860 0.05172 -2.91054 D8 1.17925 0.00185 0.00000 -0.00459 -0.00450 1.17475 D9 -0.81035 0.00189 0.00000 -0.00309 -0.00304 -0.81339 D10 -0.70668 0.00231 0.00000 0.02687 0.03008 -0.67661 D11 1.45517 -0.00092 0.00000 0.01532 0.01680 1.47197 D12 -2.84137 -0.00042 0.00000 0.00412 0.00610 -2.83527 D13 -2.83858 0.00380 0.00000 0.02441 0.02666 -2.81192 D14 -0.67673 0.00057 0.00000 0.01286 0.01339 -0.66335 D15 1.30992 0.00108 0.00000 0.00165 0.00268 1.31260 D16 1.44476 0.00275 0.00000 0.02794 0.02893 1.47369 D17 -2.67658 -0.00049 0.00000 0.01639 0.01566 -2.66092 D18 -0.68992 0.00002 0.00000 0.00518 0.00495 -0.68497 D19 3.01068 0.00987 0.00000 -0.04706 -0.05381 2.95688 D20 -0.10345 -0.00102 0.00000 0.02228 0.01909 -0.08437 D21 -1.18428 0.01110 0.00000 0.02609 0.02258 -1.16170 D22 1.98477 0.00020 0.00000 0.09544 0.09547 2.08024 D23 0.81781 0.01060 0.00000 0.00779 0.00508 0.82290 D24 -2.29632 -0.00030 0.00000 0.07713 0.07798 -2.21835 D25 1.35988 -0.01090 0.00000 -0.41696 -0.41495 0.94492 D26 -1.79962 -0.00986 0.00000 -0.40190 -0.39746 -2.19709 D27 -1.80930 0.00012 0.00000 -0.48691 -0.48921 -2.29851 D28 1.31438 0.00116 0.00000 -0.47185 -0.47172 0.84266 D29 -2.52567 -0.00775 0.00000 -0.09027 -0.08925 -2.61492 D30 1.69846 -0.00918 0.00000 -0.10026 -0.09961 1.59885 D31 -0.32481 -0.00887 0.00000 -0.10860 -0.10853 -0.43333 D32 0.58600 0.00325 0.00000 -0.17833 -0.17663 0.40936 D33 -1.47306 0.00182 0.00000 -0.18832 -0.18699 -1.66004 D34 2.78686 0.00213 0.00000 -0.19666 -0.19591 2.59095 D35 2.49258 0.00936 0.00000 0.06666 0.06466 2.55725 D36 -0.71903 0.01062 0.00000 0.10031 0.09972 -0.61930 D37 -0.61947 -0.00145 0.00000 0.15489 0.15584 -0.46362 D38 2.45211 -0.00018 0.00000 0.18855 0.19090 2.64301 D39 1.46757 -0.00547 0.00000 -0.00375 -0.00343 1.46414 D40 -0.69489 -0.00171 0.00000 0.00764 0.00864 -0.68625 D41 -2.68324 -0.00219 0.00000 0.01652 0.01710 -2.66614 D42 -2.72300 -0.00362 0.00000 0.00101 0.00079 -2.72221 D43 1.39773 0.00013 0.00000 0.01240 0.01286 1.41059 D44 -0.59062 -0.00034 0.00000 0.02129 0.02132 -0.56930 D45 -0.72437 -0.00359 0.00000 0.01481 0.01517 -0.70921 D46 -2.88683 0.00016 0.00000 0.02620 0.02724 -2.85960 D47 1.40801 -0.00031 0.00000 0.03509 0.03570 1.44370 D48 0.39410 0.00022 0.00000 0.22682 0.22343 0.61753 D49 -3.00118 0.00147 0.00000 0.11259 0.11171 -2.88946 D50 -2.76616 0.00130 0.00000 0.24307 0.24167 -2.52449 D51 0.12175 0.00256 0.00000 0.12885 0.12996 0.25170 D52 -0.40202 0.00132 0.00000 -0.21611 -0.21398 -0.61600 D53 2.97396 0.00052 0.00000 -0.11224 -0.11172 2.86225 D54 2.81077 0.00005 0.00000 -0.25243 -0.25069 2.56007 D55 -0.09643 -0.00075 0.00000 -0.14855 -0.14843 -0.24486 D56 -0.31935 0.00256 0.00000 0.12543 0.12599 -0.19336 D57 3.06655 0.00139 0.00000 0.24290 0.24423 -2.97241 D58 2.59446 0.00361 0.00000 0.01856 0.01811 2.61257 D59 -0.30282 0.00244 0.00000 0.13603 0.13635 -0.16648 Item Value Threshold Converged? Maximum Force 0.025022 0.000450 NO RMS Force 0.005228 0.000300 NO Maximum Displacement 1.016355 0.001800 NO RMS Displacement 0.156648 0.001200 NO Predicted change in Energy=-2.618002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286302 1.462288 0.079524 2 6 0 -2.659895 0.879782 -0.267097 3 6 0 -3.709023 1.130863 0.756355 4 6 0 -3.699249 3.603311 0.726547 5 6 0 -2.364579 3.829359 0.074463 6 6 0 -1.327613 2.871773 0.680713 7 1 0 -5.258875 -0.168455 0.128646 8 1 0 -0.770075 0.801901 0.808254 9 1 0 -2.538358 -0.205641 -0.484773 10 6 0 -5.047033 0.853161 0.474609 11 6 0 -4.888527 3.800210 0.099657 12 1 0 -2.014761 4.871286 0.257873 13 1 0 -1.508360 2.793638 1.773680 14 6 0 -6.060413 3.064348 0.308069 15 6 0 -6.127067 1.716179 0.582791 16 1 0 -4.957852 4.631870 -0.618205 17 1 0 -6.985869 3.518132 -0.068484 18 1 0 -7.129192 1.266091 0.555252 19 1 0 -3.683878 3.154652 1.722019 20 1 0 -3.431051 1.620167 1.688044 21 1 0 -3.036993 1.315305 -1.222752 22 1 0 -0.655178 1.434514 -0.830370 23 1 0 -0.317499 3.323747 0.600324 24 1 0 -2.429572 3.736753 -1.024988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531736 0.000000 3 C 2.537227 1.486999 0.000000 4 C 3.290127 3.079804 2.472647 0.000000 5 C 2.601103 2.983937 3.091018 1.502550 0.000000 6 C 1.532901 2.577081 2.950866 2.482319 1.536167 7 H 4.294539 2.830214 2.117613 4.125062 4.935828 8 H 1.110697 2.175744 2.957757 4.053965 3.499485 9 H 2.160570 1.113687 2.167279 4.162101 4.077276 10 C 3.830173 2.499854 1.395267 3.072998 4.026591 11 C 4.294451 3.691911 2.991303 1.358728 2.524242 12 H 3.490520 4.077241 4.136396 2.159842 1.114281 13 H 2.166095 3.025499 2.939845 2.559698 2.166372 14 C 5.040929 4.082483 3.077070 2.457784 3.781403 15 C 4.873473 3.666491 2.493924 3.078349 4.345140 16 H 4.900342 4.413847 3.963084 2.109590 2.801584 17 H 6.060814 5.070936 4.137286 3.382484 4.633963 18 H 5.865507 4.560714 3.428744 4.154088 5.431670 19 H 3.363072 3.190635 2.242512 1.092014 2.215902 20 H 2.685556 2.228323 1.088453 2.220195 2.936246 21 H 2.186880 1.115867 2.098216 3.077877 2.907814 22 H 1.107699 2.154969 3.454833 4.048955 3.078321 23 H 2.162138 3.494596 4.041723 3.395633 2.173180 24 H 2.774925 2.964748 3.406001 2.167432 1.105256 6 7 8 9 10 6 C 0.000000 7 H 5.000259 0.000000 8 H 2.147437 4.642497 0.000000 9 H 3.506386 2.789063 2.411200 0.000000 10 C 4.236905 1.099212 4.290258 2.887028 0.000000 11 C 3.725551 3.986013 5.143308 4.680993 2.975031 12 H 2.156158 5.994995 4.290927 5.157603 5.038549 13 H 1.110564 5.054354 2.333265 3.893223 4.239722 14 C 4.751353 3.335516 5.775511 4.870965 2.438036 15 C 4.937585 2.124112 5.439127 4.208553 1.386714 16 H 4.238368 4.867393 5.851574 5.410478 3.934569 17 H 5.744122 4.075819 6.839786 5.815509 3.340075 18 H 6.020987 2.395412 6.381054 4.931876 2.124241 19 H 2.591587 4.007803 3.854951 4.180157 2.951454 20 H 2.646826 2.995301 2.919654 2.975165 2.161508 21 H 2.994621 2.994091 3.086662 1.762534 2.671119 22 H 2.191176 4.968223 1.760253 2.521094 4.618369 23 H 1.109537 6.069197 2.570558 4.308855 5.337424 24 H 2.207242 4.958475 3.837716 3.980722 4.173128 11 12 13 14 15 11 C 0.000000 12 H 3.070956 0.000000 13 H 3.903981 2.621209 0.000000 14 C 1.399373 4.431123 4.789832 0.000000 15 C 2.471959 5.193393 4.889948 1.377488 0.000000 16 H 1.100814 3.080035 4.582489 2.128556 3.363139 17 H 2.122895 5.162311 5.824222 1.097352 2.099699 18 H 3.413196 6.264445 5.950775 2.106446 1.098905 19 H 2.121316 2.806512 2.205874 2.766827 3.055522 20 H 3.065908 3.823747 2.254132 3.302050 2.915356 21 H 3.369229 3.985249 3.674343 3.813612 3.601284 22 H 4.937885 3.852809 3.058793 5.759250 5.658438 23 H 4.622984 2.322250 1.753833 5.756194 6.027907 24 H 2.704684 1.762091 3.093645 3.925835 4.509894 16 17 18 19 20 16 H 0.000000 17 H 2.378121 0.000000 18 H 4.173750 2.341213 0.000000 19 H 3.046610 3.773746 4.098560 0.000000 20 H 4.089041 4.395952 3.883920 1.555545 0.000000 21 H 3.880049 4.666734 4.462042 3.531761 2.953126 22 H 5.364802 6.708173 6.622776 4.318169 3.752645 23 H 4.972813 6.704644 7.115837 3.552366 3.712079 24 H 2.712730 4.660744 5.539653 3.075414 3.583775 21 22 23 24 21 H 0.000000 22 H 2.416860 0.000000 23 H 3.840975 2.393765 0.000000 24 H 2.504293 2.913186 2.696862 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349225 -0.825573 -0.165486 2 6 0 0.994622 -1.431635 -0.544900 3 6 0 -0.088637 -1.179442 0.442072 4 6 0 -0.110097 1.292192 0.374642 5 6 0 1.240929 1.526425 -0.239784 6 6 0 2.271138 0.592053 0.412463 7 1 0 -1.601443 -2.508744 -0.212648 8 1 0 2.851357 -1.467988 0.588712 9 1 0 1.136892 -2.518454 -0.742083 10 6 0 -1.413634 -1.479313 0.123904 11 6 0 -1.282009 1.463672 -0.291211 12 1 0 1.571370 2.575591 -0.061790 13 1 0 2.057921 0.527827 1.500473 14 6 0 -2.450080 0.715292 -0.107406 15 6 0 -2.507610 -0.629396 0.185809 16 1 0 -1.340048 2.283506 -1.023532 17 1 0 -3.369349 1.150899 -0.518955 18 1 0 -3.502479 -1.093299 0.134598 19 1 0 -0.119492 0.858702 1.376886 20 1 0 0.154189 -0.672576 1.374195 21 1 0 0.641438 -1.015555 -1.518193 22 1 0 3.008319 -0.858436 -1.055155 23 1 0 3.277283 1.056335 0.356023 24 1 0 1.210962 1.416538 -1.339156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2315237 1.1430396 0.8200016 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.4120349028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.013792 0.003004 -0.014887 Ang= 2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.994662472321E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0029 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 -0.000023185 -0.000570395 0.001354433 2 6 0.003301117 -0.015530465 0.001631500 3 6 -0.027936535 0.000158231 -0.009170074 4 6 -0.000238609 -0.007905946 -0.009369880 5 6 -0.000350469 0.011710426 0.010129130 6 6 0.005902171 0.002044879 -0.000667288 7 1 -0.000115233 0.004771094 -0.011222530 8 1 -0.000759399 -0.000953691 -0.000786879 9 1 -0.001448937 0.000573217 0.000585341 10 6 0.049175024 -0.029217079 0.015554558 11 6 0.021328817 0.028464766 -0.001054193 12 1 -0.001967188 -0.000039079 -0.001107804 13 1 0.000807802 -0.000063426 0.000221882 14 6 -0.024279145 -0.017959647 -0.001823344 15 6 -0.025841790 0.023228794 -0.003708957 16 1 0.001173634 -0.006164363 -0.005952718 17 1 -0.002221841 0.004011752 0.008560914 18 1 0.000273269 -0.000724006 0.004717439 19 1 0.000972685 0.004331549 0.003216523 20 1 0.000404296 -0.000927246 -0.000176085 21 1 0.002496149 0.000737409 -0.000181969 22 1 -0.000339023 0.002363725 0.000043108 23 1 -0.000480127 -0.000061009 -0.001341483 24 1 0.000166515 -0.002279489 0.000548376 ------------------------------------------------------------------- Cartesian Forces: Max 0.049175024 RMS 0.011099449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039931919 RMS 0.005853830 Search for a saddle point. Step number 4 out of a maximum of 135 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 --- -0.05933 -0.00147 0.00079 0.00342 0.00951 Eigenvalues --- 0.01038 0.01290 0.01745 0.02014 0.02246 Eigenvalues --- 0.02439 0.02585 0.02776 0.02828 0.02999 Eigenvalues --- 0.03145 0.03336 0.03381 0.03831 0.04608 Eigenvalues --- 0.05372 0.06858 0.07073 0.07164 0.07448 Eigenvalues --- 0.07690 0.07815 0.08107 0.09356 0.10063 Eigenvalues --- 0.10663 0.10881 0.10988 0.11220 0.11305 Eigenvalues --- 0.11837 0.12339 0.14365 0.14969 0.15995 Eigenvalues --- 0.19503 0.21501 0.25044 0.25222 0.25331 Eigenvalues --- 0.25337 0.25403 0.25480 0.26410 0.26690 Eigenvalues --- 0.27074 0.27211 0.27367 0.27491 0.27760 Eigenvalues --- 0.30127 0.33524 0.35423 0.38752 0.40690 Eigenvalues --- 0.40884 0.44134 0.47125 0.47724 0.73943 Eigenvalues --- 0.74512 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D21 D23 1 -0.32256 -0.31316 -0.23065 -0.21813 -0.21432 D38 D37 D34 D32 D30 1 0.19746 0.17745 -0.17671 -0.16960 0.16890 RFO step: Lambda0=4.154987831D-03 Lambda=-2.39827256D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14892245 RMS(Int)= 0.03546810 Iteration 2 RMS(Cart)= 0.06027193 RMS(Int)= 0.00468322 Iteration 3 RMS(Cart)= 0.00225329 RMS(Int)= 0.00440155 Iteration 4 RMS(Cart)= 0.00000782 RMS(Int)= 0.00440155 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00440155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89456 0.00627 0.00000 0.00295 0.00063 2.89519 R2 2.89676 0.00908 0.00000 0.01205 0.01086 2.90762 R3 2.09891 -0.00030 0.00000 -0.00465 -0.00465 2.09426 R4 2.09325 -0.00029 0.00000 0.00150 0.00150 2.09475 R5 2.81002 0.00326 0.00000 0.03370 0.03533 2.84535 R6 2.10456 -0.00083 0.00000 -0.01133 -0.01133 2.09323 R7 2.10868 -0.00040 0.00000 -0.00218 -0.00218 2.10651 R8 2.63667 -0.02225 0.00000 -0.08099 -0.08348 2.55319 R9 2.05688 -0.00046 0.00000 0.00907 0.00907 2.06595 R10 2.83941 -0.00242 0.00000 0.02250 0.02137 2.86078 R11 2.56762 0.00224 0.00000 0.03034 0.03295 2.60058 R12 2.06361 0.00117 0.00000 0.01750 0.01750 2.08111 R13 2.90293 0.00611 0.00000 0.02009 0.02296 2.92590 R14 2.10569 -0.00084 0.00000 -0.01136 -0.01136 2.09432 R15 2.08863 -0.00036 0.00000 -0.00058 -0.00058 2.08805 R16 2.09866 0.00009 0.00000 -0.00104 -0.00104 2.09763 R17 2.09672 -0.00036 0.00000 -0.00908 -0.00908 2.08764 R18 2.07721 -0.00088 0.00000 -0.00654 -0.00654 2.07067 R19 2.62051 0.03993 0.00000 0.08409 0.08378 2.70429 R20 2.64443 0.03150 0.00000 0.06598 0.06631 2.71075 R21 2.08024 -0.00085 0.00000 -0.01550 -0.01550 2.06474 R22 2.60307 0.00573 0.00000 -0.02521 -0.02528 2.57780 R23 2.07369 0.00060 0.00000 -0.00606 -0.00606 2.06763 R24 2.07663 -0.00007 0.00000 -0.00728 -0.00728 2.06935 A1 1.99792 0.00876 0.00000 0.01323 0.00027 1.99819 A2 1.91681 -0.00328 0.00000 0.00802 0.01041 1.92722 A3 1.89180 -0.00209 0.00000 -0.01845 -0.01321 1.87858 A4 1.87749 -0.00113 0.00000 0.00870 0.01418 1.89167 A5 1.93967 -0.00457 0.00000 -0.01823 -0.01615 1.92352 A6 1.83301 0.00171 0.00000 0.00690 0.00507 1.83808 A7 1.99625 -0.00015 0.00000 0.01737 0.01133 2.00757 A8 1.89337 0.00347 0.00000 0.02283 0.02780 1.92117 A9 1.92669 -0.00437 0.00000 -0.05019 -0.05182 1.87486 A10 1.95636 -0.00131 0.00000 -0.00648 -0.00676 1.94961 A11 1.85992 0.00199 0.00000 0.00184 0.00520 1.86513 A12 1.82335 0.00017 0.00000 0.01181 0.01140 1.83475 A13 2.09901 0.00990 0.00000 -0.01613 -0.02626 2.07275 A14 2.07700 -0.00494 0.00000 0.00050 -0.00834 2.06867 A15 2.10275 -0.00481 0.00000 0.03766 0.02932 2.13207 A16 2.15971 0.00691 0.00000 0.01342 0.00758 2.16729 A17 2.03189 -0.00432 0.00000 0.00727 -0.01007 2.02181 A18 2.08570 -0.00230 0.00000 0.01058 -0.00724 2.07846 A19 1.91194 0.00159 0.00000 -0.01208 -0.01422 1.89772 A20 1.92635 -0.00066 0.00000 0.00831 0.01053 1.93687 A21 1.94644 -0.00090 0.00000 -0.01455 -0.01593 1.93050 A22 1.88179 0.00265 0.00000 0.02660 0.02708 1.90887 A23 1.96064 -0.00306 0.00000 -0.01467 -0.01438 1.94626 A24 1.83438 0.00044 0.00000 0.00929 0.00917 1.84355 A25 2.02260 0.00351 0.00000 -0.03264 -0.03985 1.98275 A26 1.90252 -0.00148 0.00000 -0.00200 -0.00207 1.90044 A27 1.89822 -0.00092 0.00000 0.01624 0.02027 1.91849 A28 1.89905 -0.00061 0.00000 -0.00793 -0.00503 1.89403 A29 1.90925 -0.00146 0.00000 0.02109 0.02222 1.93147 A30 1.82155 0.00069 0.00000 0.00947 0.00840 1.82995 A31 2.01900 0.00457 0.00000 0.06687 0.06762 2.08662 A32 2.22341 -0.00497 0.00000 -0.03003 -0.03565 2.18776 A33 2.04078 0.00040 0.00000 -0.03681 -0.03512 2.00566 A34 2.19948 -0.00542 0.00000 -0.02747 -0.03800 2.16148 A35 2.05497 0.00392 0.00000 0.02597 0.02979 2.08476 A36 2.02825 0.00157 0.00000 0.00400 0.00757 2.03581 A37 2.19553 0.00062 0.00000 -0.04074 -0.04976 2.14577 A38 2.02383 0.00014 0.00000 0.02956 0.03190 2.05573 A39 2.01790 -0.00025 0.00000 0.04753 0.04779 2.06568 A40 2.16019 0.00575 0.00000 -0.00377 -0.01312 2.14707 A41 2.04137 -0.00260 0.00000 0.00011 0.00009 2.04145 A42 2.02638 -0.00246 0.00000 0.03769 0.04149 2.06787 D1 -0.73467 -0.00052 0.00000 -0.00966 -0.01147 -0.74614 D2 -2.93257 -0.00146 0.00000 -0.03225 -0.03431 -2.96688 D3 1.36248 -0.00127 0.00000 -0.03236 -0.03483 1.32764 D4 1.37912 0.00164 0.00000 0.01686 0.01527 1.39438 D5 -0.81879 0.00071 0.00000 -0.00573 -0.00758 -0.82636 D6 -2.80692 0.00090 0.00000 -0.00584 -0.00810 -2.81502 D7 -2.91054 0.00081 0.00000 0.01922 0.01947 -2.89107 D8 1.17475 -0.00013 0.00000 -0.00337 -0.00337 1.17137 D9 -0.81339 0.00006 0.00000 -0.00349 -0.00390 -0.81729 D10 -0.67661 0.00020 0.00000 0.18080 0.17922 -0.49738 D11 1.47197 0.00075 0.00000 0.14490 0.14344 1.61541 D12 -2.83527 0.00032 0.00000 0.16347 0.16303 -2.67224 D13 -2.81192 -0.00057 0.00000 0.15531 0.15488 -2.65705 D14 -0.66335 -0.00001 0.00000 0.11941 0.11910 -0.54425 D15 1.31260 -0.00045 0.00000 0.13798 0.13868 1.45128 D16 1.47369 0.00043 0.00000 0.15168 0.14939 1.62308 D17 -2.66092 0.00098 0.00000 0.11578 0.11361 -2.54731 D18 -0.68497 0.00054 0.00000 0.13435 0.13319 -0.55178 D19 2.95688 -0.00371 0.00000 0.02526 0.01714 2.97402 D20 -0.08437 -0.00506 0.00000 -0.22648 -0.22913 -0.31349 D21 -1.16170 -0.00020 0.00000 0.06471 0.05878 -1.10292 D22 2.08024 -0.00154 0.00000 -0.18704 -0.18749 1.89275 D23 0.82290 0.00049 0.00000 0.07657 0.07192 0.89481 D24 -2.21835 -0.00086 0.00000 -0.17517 -0.17435 -2.39270 D25 0.94492 -0.00577 0.00000 -0.41394 -0.41906 0.52587 D26 -2.19709 -0.00247 0.00000 -0.33069 -0.32895 -2.52604 D27 -2.29851 -0.00439 0.00000 -0.16066 -0.16573 -2.46424 D28 0.84266 -0.00109 0.00000 -0.07741 -0.07563 0.76704 D29 -2.61492 0.00161 0.00000 -0.32220 -0.32083 -2.93575 D30 1.59885 -0.00222 0.00000 -0.35244 -0.35168 1.24718 D31 -0.43333 -0.00181 0.00000 -0.36023 -0.35974 -0.79307 D32 0.40936 0.00425 0.00000 -0.01136 -0.01213 0.39723 D33 -1.66004 0.00043 0.00000 -0.04160 -0.04298 -1.70302 D34 2.59095 0.00084 0.00000 -0.04939 -0.05104 2.53991 D35 2.55725 -0.00092 0.00000 -0.02951 -0.03090 2.52634 D36 -0.61930 0.00174 0.00000 0.05995 0.05689 -0.56242 D37 -0.46362 -0.00354 0.00000 -0.34920 -0.34881 -0.81243 D38 2.64301 -0.00088 0.00000 -0.25974 -0.26102 2.38199 D39 1.46414 -0.00174 0.00000 -0.02327 -0.02626 1.43788 D40 -0.68625 -0.00183 0.00000 0.00941 0.00774 -0.67850 D41 -2.66614 -0.00155 0.00000 -0.00862 -0.01131 -2.67745 D42 -2.72221 -0.00004 0.00000 -0.00432 -0.00560 -2.72781 D43 1.41059 -0.00013 0.00000 0.02836 0.02840 1.43899 D44 -0.56930 0.00015 0.00000 0.01033 0.00935 -0.55995 D45 -0.70921 0.00043 0.00000 0.01502 0.01394 -0.69526 D46 -2.85960 0.00034 0.00000 0.04770 0.04794 -2.81165 D47 1.44370 0.00061 0.00000 0.02967 0.02889 1.47259 D48 0.61753 0.00196 0.00000 0.02652 0.01977 0.63729 D49 -2.88946 0.00353 0.00000 0.14273 0.13440 -2.75506 D50 -2.52449 0.00530 0.00000 0.11068 0.10621 -2.41828 D51 0.25170 0.00686 0.00000 0.22690 0.22084 0.47255 D52 -0.61600 -0.00391 0.00000 -0.00773 -0.01149 -0.62749 D53 2.86225 -0.00569 0.00000 -0.14728 -0.15354 2.70870 D54 2.56007 -0.00658 0.00000 -0.09639 -0.09744 2.46263 D55 -0.24486 -0.00836 0.00000 -0.23593 -0.23950 -0.48436 D56 -0.19336 0.00103 0.00000 0.17700 0.16815 -0.02522 D57 -2.97241 -0.00047 0.00000 0.06876 0.05994 -2.91247 D58 2.61257 0.00286 0.00000 0.31317 0.30815 2.92072 D59 -0.16648 0.00136 0.00000 0.20493 0.19995 0.03348 Item Value Threshold Converged? Maximum Force 0.039932 0.000450 NO RMS Force 0.005854 0.000300 NO Maximum Displacement 0.934733 0.001800 NO RMS Displacement 0.199749 0.001200 NO Predicted change in Energy=-2.226437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236969 1.429432 0.215355 2 6 0 -2.588873 0.846800 -0.209061 3 6 0 -3.751580 1.231863 0.666699 4 6 0 -3.706060 3.480033 0.696516 5 6 0 -2.410538 3.715145 -0.050555 6 6 0 -1.284595 2.907479 0.640254 7 1 0 -5.166489 0.040997 -0.365994 8 1 0 -0.806348 0.839779 1.049057 9 1 0 -2.509765 -0.251938 -0.325227 10 6 0 -5.002603 0.927081 0.257433 11 6 0 -4.946222 3.850538 0.229017 12 1 0 -2.143286 4.790705 -0.052506 13 1 0 -1.435364 2.960906 1.738685 14 6 0 -6.143819 3.093850 0.454570 15 6 0 -6.165698 1.730178 0.481376 16 1 0 -5.041103 4.744398 -0.392121 17 1 0 -7.098042 3.628390 0.425026 18 1 0 -7.135116 1.222566 0.440120 19 1 0 -3.604082 3.153814 1.743412 20 1 0 -3.545186 1.620243 1.667579 21 1 0 -2.812270 1.231960 -1.230988 22 1 0 -0.533517 1.296767 -0.630999 23 1 0 -0.301856 3.381084 0.466020 24 1 0 -2.517833 3.433165 -1.113514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532069 0.000000 3 C 2.562423 1.505694 0.000000 4 C 3.245441 3.000348 2.248828 0.000000 5 C 2.583109 2.878251 2.911964 1.513859 0.000000 6 C 1.538646 2.582417 2.982349 2.488870 1.548318 7 H 4.207950 2.705189 2.118156 3.884424 4.603709 8 H 1.108235 2.181813 2.995717 3.937455 3.471354 9 H 2.176981 1.107691 2.174325 4.050023 3.977818 10 C 3.799227 2.459705 1.351091 2.896787 3.819287 11 C 4.429503 3.843364 2.911390 1.376166 2.554640 12 H 3.491607 3.972083 3.971048 2.172822 1.108267 13 H 2.169172 3.097376 3.082791 2.551797 2.172836 14 C 5.186973 4.257614 3.038881 2.479989 3.818187 15 C 4.945057 3.748431 2.471968 3.026235 4.280686 16 H 5.082269 4.608493 3.888685 2.136841 2.845330 17 H 6.263510 5.335908 4.123173 3.406062 4.712367 18 H 5.906053 4.607707 3.391127 4.113432 5.364266 19 H 3.303282 3.188277 2.207931 1.101277 2.226647 20 H 2.733721 2.243775 1.093251 2.104201 2.937350 21 H 2.147668 1.114715 2.117432 3.093212 2.778673 22 H 1.108494 2.145924 3.470470 4.073570 3.115874 23 H 2.178581 3.479767 4.069400 3.413432 2.196584 24 H 2.724234 2.740870 3.088207 2.165707 1.104947 6 7 8 9 10 6 C 0.000000 7 H 4.929336 0.000000 8 H 2.161301 4.653091 0.000000 9 H 3.523509 2.673135 2.445840 0.000000 10 C 4.229906 1.095749 4.271164 2.818478 0.000000 11 C 3.803418 3.862015 5.184177 4.803521 2.924138 12 H 2.182615 5.638950 4.314008 5.063293 4.816569 13 H 1.110016 5.184287 2.317419 3.966918 4.365288 14 C 4.866341 3.308839 5.824333 5.000873 2.456852 15 C 5.023589 2.137706 5.462390 4.236182 1.431050 16 H 4.307137 4.705145 5.937693 5.601386 3.872378 17 H 5.861928 4.150422 6.910223 6.055750 3.422867 18 H 6.091600 2.433397 6.369509 4.914651 2.160625 19 H 2.580243 4.071896 3.696512 4.132305 3.020320 20 H 2.796899 3.042706 2.914263 2.923771 2.143140 21 H 2.939848 2.776500 3.062048 1.764615 2.665690 22 H 2.185085 4.807454 1.762346 2.529336 4.571510 23 H 1.104733 5.959286 2.655688 4.324326 5.306850 24 H 2.207471 4.368177 3.785703 3.768481 3.786031 11 12 13 14 15 11 C 0.000000 12 H 2.969784 0.000000 13 H 3.923858 2.656630 0.000000 14 C 1.434465 4.375009 4.882230 0.000000 15 C 2.459011 5.082485 5.046937 1.364111 0.000000 16 H 1.092612 2.918017 4.552201 2.158050 3.333652 17 H 2.172118 5.111616 5.851252 1.094142 2.115573 18 H 3.426669 6.155702 6.098793 2.117683 1.095054 19 H 2.140130 2.835253 2.177285 2.848680 3.190823 20 H 3.001096 3.869864 2.500756 3.224252 2.878584 21 H 3.679989 3.808021 3.701903 4.172165 3.798143 22 H 5.170429 3.890194 3.032835 5.990280 5.757316 23 H 4.674044 2.376292 1.755297 5.849031 6.091828 24 H 2.806005 1.763218 3.087039 3.965072 4.330215 16 17 18 19 20 16 H 0.000000 17 H 2.478750 0.000000 18 H 4.181007 2.406157 0.000000 19 H 3.025804 3.764455 4.230425 0.000000 20 H 4.029947 4.266073 3.814761 1.536573 0.000000 21 H 4.243656 5.181997 4.634619 3.628711 3.014900 22 H 5.679925 7.045895 6.688342 4.302884 3.802400 23 H 5.005546 6.800807 7.166123 3.547968 3.881172 24 H 2.933706 4.835652 5.349751 3.069202 3.475143 21 22 23 24 21 H 0.000000 22 H 2.357308 0.000000 23 H 3.714937 2.366748 0.000000 24 H 2.223915 2.955423 2.721800 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439020 -0.734154 0.006154 2 6 0 1.140193 -1.423871 -0.423466 3 6 0 -0.070578 -1.071049 0.399132 4 6 0 -0.168346 1.173966 0.312102 5 6 0 1.131762 1.454341 -0.411000 6 6 0 2.285088 0.757328 0.351430 7 1 0 -1.375314 -2.401836 -0.607474 8 1 0 2.880608 -1.251687 0.880993 9 1 0 1.292161 -2.519650 -0.479610 10 6 0 -1.286815 -1.476555 -0.027225 11 6 0 -1.414718 1.439214 -0.207544 12 1 0 1.330349 2.543469 -0.462192 13 1 0 2.097993 0.856455 1.441065 14 6 0 -2.568318 0.618951 0.024978 15 6 0 -2.504658 -0.740162 0.122737 16 1 0 -1.547092 2.292436 -0.877089 17 1 0 -3.553120 1.088384 -0.058362 18 1 0 -3.438312 -1.310930 0.082006 19 1 0 -0.077729 0.908491 1.377053 20 1 0 0.080372 -0.619914 1.383454 21 1 0 0.923968 -1.106253 -1.469867 22 1 0 3.174804 -0.863686 -0.812750 23 1 0 3.240717 1.284151 0.179192 24 1 0 1.074816 1.112519 -1.460202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3645706 1.1125366 0.8119624 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7165549006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 0.013537 0.000969 -0.024485 Ang= 3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908566386305E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001665721 0.000299970 0.002488405 2 6 -0.000215196 -0.002914850 0.002034414 3 6 0.016163622 -0.013433562 -0.000293853 4 6 -0.006255316 0.018956379 -0.008970196 5 6 -0.001413397 0.005523467 0.014584268 6 6 -0.003706766 0.001236472 -0.003242787 7 1 0.000473972 0.003894114 -0.005912780 8 1 -0.000982503 -0.000578042 -0.000245449 9 1 -0.000079291 -0.000169263 0.001836452 10 6 -0.017791622 -0.009117074 -0.000754816 11 6 0.008705815 0.002302303 0.005504350 12 1 -0.000848446 -0.000027670 -0.000016023 13 1 0.001364391 0.000418438 -0.000111417 14 6 0.001767733 0.006290235 0.002426263 15 6 -0.002798259 -0.003237894 -0.000816165 16 1 0.000424695 -0.005868772 -0.006758076 17 1 0.002051365 0.001342784 0.001461494 18 1 0.001407576 -0.000521261 0.003430824 19 1 -0.000941388 0.001858180 -0.003310205 20 1 0.001386440 -0.005420645 -0.000429199 21 1 -0.000428107 -0.001547015 -0.001371501 22 1 0.000689329 0.001414420 0.000420422 23 1 -0.000719551 -0.000008819 -0.002231684 24 1 0.000079185 -0.000691896 0.000277261 ------------------------------------------------------------------- Cartesian Forces: Max 0.018956379 RMS 0.005287521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018664196 RMS 0.005504173 Search for a saddle point. Step number 5 out of a maximum of 135 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 --- -0.05530 -0.00053 0.00189 0.00551 0.01010 Eigenvalues --- 0.01063 0.01526 0.01864 0.02026 0.02290 Eigenvalues --- 0.02554 0.02585 0.02791 0.02827 0.02998 Eigenvalues --- 0.03194 0.03342 0.03381 0.03833 0.04873 Eigenvalues --- 0.05512 0.06915 0.07172 0.07450 0.07756 Eigenvalues --- 0.08057 0.08317 0.08562 0.09390 0.10180 Eigenvalues --- 0.10850 0.11010 0.11083 0.11260 0.11526 Eigenvalues --- 0.11783 0.12387 0.14465 0.15025 0.16045 Eigenvalues --- 0.19211 0.21336 0.25028 0.25216 0.25331 Eigenvalues --- 0.25337 0.25398 0.25474 0.26442 0.26682 Eigenvalues --- 0.27104 0.27215 0.27373 0.27474 0.27759 Eigenvalues --- 0.29856 0.33541 0.35507 0.38948 0.40502 Eigenvalues --- 0.40831 0.44216 0.47093 0.47708 0.73732 Eigenvalues --- 0.74277 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D21 D23 1 -0.36752 -0.34220 -0.22881 -0.20816 -0.20216 D34 D32 D33 D35 A16 1 -0.19315 -0.17910 -0.17717 -0.17597 0.16457 RFO step: Lambda0=1.107018693D-02 Lambda=-2.07714718D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14074566 RMS(Int)= 0.01200228 Iteration 2 RMS(Cart)= 0.02150140 RMS(Int)= 0.00264057 Iteration 3 RMS(Cart)= 0.00034723 RMS(Int)= 0.00263278 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00263278 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00263278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89519 0.00642 0.00000 0.02026 0.02142 2.91661 R2 2.90762 0.01307 0.00000 0.01768 0.01712 2.92474 R3 2.09426 -0.00026 0.00000 -0.00414 -0.00414 2.09012 R4 2.09475 -0.00005 0.00000 -0.00385 -0.00385 2.09090 R5 2.84535 -0.00556 0.00000 0.00704 0.00837 2.85372 R6 2.09323 -0.00003 0.00000 -0.00412 -0.00412 2.08911 R7 2.10651 0.00081 0.00000 0.00018 0.00018 2.10668 R8 2.55319 0.01499 0.00000 0.07342 0.07474 2.62793 R9 2.06595 -0.00206 0.00000 -0.00086 -0.00086 2.06509 R10 2.86078 -0.00961 0.00000 -0.01465 -0.01595 2.84483 R11 2.60058 -0.01459 0.00000 0.00862 0.00720 2.60777 R12 2.08111 -0.00378 0.00000 -0.00568 -0.00568 2.07543 R13 2.92590 0.00278 0.00000 -0.01982 -0.02118 2.90471 R14 2.09432 -0.00023 0.00000 -0.00505 -0.00505 2.08927 R15 2.08805 -0.00010 0.00000 0.01070 0.01070 2.09875 R16 2.09763 -0.00028 0.00000 0.00093 0.00093 2.09856 R17 2.08764 -0.00029 0.00000 -0.00058 -0.00058 2.08706 R18 2.07067 0.00014 0.00000 -0.00723 -0.00723 2.06343 R19 2.70429 0.00800 0.00000 -0.02099 -0.01945 2.68484 R20 2.71075 0.00395 0.00000 -0.02261 -0.02369 2.68706 R21 2.06474 -0.00100 0.00000 -0.00940 -0.00940 2.05534 R22 2.57780 0.01755 0.00000 0.03474 0.03518 2.61298 R23 2.06763 -0.00117 0.00000 -0.00469 -0.00469 2.06294 R24 2.06935 -0.00113 0.00000 -0.00670 -0.00670 2.06266 A1 1.99819 0.00976 0.00000 0.01348 0.00522 2.00341 A2 1.92722 -0.00378 0.00000 -0.01427 -0.01126 1.91597 A3 1.87858 -0.00192 0.00000 0.00487 0.00695 1.88553 A4 1.89167 -0.00051 0.00000 -0.00360 -0.00102 1.89065 A5 1.92352 -0.00588 0.00000 -0.01671 -0.01429 1.90923 A6 1.83808 0.00162 0.00000 0.01643 0.01522 1.85331 A7 2.00757 -0.00647 0.00000 -0.00132 -0.00486 2.00271 A8 1.92117 0.00682 0.00000 0.00710 0.00937 1.93054 A9 1.87486 -0.00270 0.00000 -0.00194 -0.00226 1.87260 A10 1.94961 -0.00074 0.00000 -0.00737 -0.00626 1.94335 A11 1.86513 0.00423 0.00000 0.00227 0.00331 1.86843 A12 1.83475 -0.00090 0.00000 0.00155 0.00113 1.83588 A13 2.07275 0.01866 0.00000 0.02799 0.02930 2.10205 A14 2.06867 -0.01108 0.00000 -0.00087 -0.00721 2.06145 A15 2.13207 -0.00680 0.00000 -0.04758 -0.05246 2.07961 A16 2.16729 0.01434 0.00000 -0.01960 -0.01858 2.14871 A17 2.02181 -0.00680 0.00000 -0.00023 -0.00441 2.01740 A18 2.07846 -0.00689 0.00000 -0.00238 -0.00643 2.07203 A19 1.89772 0.00268 0.00000 0.04046 0.03164 1.92936 A20 1.93687 -0.00240 0.00000 0.00473 0.00659 1.94347 A21 1.93050 0.00036 0.00000 -0.02941 -0.02755 1.90295 A22 1.90887 0.00388 0.00000 0.03006 0.03332 1.94219 A23 1.94626 -0.00514 0.00000 -0.04899 -0.04804 1.89822 A24 1.84355 0.00050 0.00000 0.00200 0.00137 1.84492 A25 1.98275 0.01021 0.00000 0.01878 0.00904 1.99179 A26 1.90044 -0.00152 0.00000 -0.01464 -0.01267 1.88777 A27 1.91849 -0.00459 0.00000 -0.00462 -0.00067 1.91782 A28 1.89403 -0.00238 0.00000 0.00597 0.00838 1.90241 A29 1.93147 -0.00410 0.00000 -0.01044 -0.00690 1.92457 A30 1.82995 0.00177 0.00000 0.00374 0.00225 1.83220 A31 2.08662 0.00423 0.00000 -0.00667 -0.00464 2.08198 A32 2.18776 -0.00675 0.00000 -0.01351 -0.01884 2.16892 A33 2.00566 0.00218 0.00000 0.01652 0.01867 2.02433 A34 2.16148 -0.00616 0.00000 -0.05361 -0.06097 2.10051 A35 2.08476 0.00438 0.00000 0.03408 0.03761 2.12237 A36 2.03581 0.00174 0.00000 0.02057 0.02410 2.05992 A37 2.14577 0.01237 0.00000 0.00260 -0.00513 2.14064 A38 2.05573 -0.00749 0.00000 -0.00091 0.00237 2.05810 A39 2.06568 -0.00505 0.00000 -0.00735 -0.00345 2.06223 A40 2.14707 0.00898 0.00000 -0.01253 -0.01713 2.12994 A41 2.04145 -0.00531 0.00000 0.00701 0.00915 2.05060 A42 2.06787 -0.00403 0.00000 -0.00231 -0.00025 2.06762 D1 -0.74614 -0.00329 0.00000 0.17132 0.17166 -0.57448 D2 -2.96688 -0.00290 0.00000 0.17637 0.17613 -2.79075 D3 1.32764 -0.00383 0.00000 0.17201 0.17127 1.49891 D4 1.39438 0.00025 0.00000 0.16534 0.16536 1.55974 D5 -0.82636 0.00065 0.00000 0.17039 0.16983 -0.65653 D6 -2.81502 -0.00029 0.00000 0.16602 0.16497 -2.65005 D7 -2.89107 -0.00085 0.00000 0.18013 0.18137 -2.70970 D8 1.17137 -0.00045 0.00000 0.18518 0.18584 1.35721 D9 -0.81729 -0.00139 0.00000 0.18082 0.18098 -0.63631 D10 -0.49738 -0.00051 0.00000 -0.16644 -0.16470 -0.66209 D11 1.61541 0.00211 0.00000 -0.15687 -0.15716 1.45826 D12 -2.67224 0.00090 0.00000 -0.16299 -0.16178 -2.83402 D13 -2.65705 -0.00206 0.00000 -0.15454 -0.15289 -2.80994 D14 -0.54425 0.00057 0.00000 -0.14497 -0.14535 -0.68960 D15 1.45128 -0.00064 0.00000 -0.15109 -0.14997 1.30131 D16 1.62308 -0.00056 0.00000 -0.16318 -0.16280 1.46028 D17 -2.54731 0.00207 0.00000 -0.15360 -0.15526 -2.70257 D18 -0.55178 0.00086 0.00000 -0.15973 -0.15988 -0.71166 D19 2.97402 -0.01111 0.00000 0.02864 0.02639 3.00041 D20 -0.31349 -0.00579 0.00000 -0.12832 -0.13050 -0.44399 D21 -1.10292 -0.00774 0.00000 0.03093 0.02985 -1.07307 D22 1.89275 -0.00241 0.00000 -0.12603 -0.12704 1.76572 D23 0.89481 -0.00675 0.00000 0.03030 0.02986 0.92468 D24 -2.39270 -0.00143 0.00000 -0.12666 -0.12702 -2.51972 D25 0.52587 0.00207 0.00000 -0.00529 -0.00368 0.52219 D26 -2.52604 0.00676 0.00000 0.04589 0.04748 -2.47856 D27 -2.46424 -0.00319 0.00000 0.15325 0.15076 -2.31349 D28 0.76704 0.00149 0.00000 0.20442 0.20192 0.96895 D29 -2.93575 0.00832 0.00000 0.14816 0.15325 -2.78250 D30 1.24718 0.00328 0.00000 0.08208 0.08513 1.33231 D31 -0.79307 0.00392 0.00000 0.09495 0.09642 -0.69665 D32 0.39723 0.00532 0.00000 0.28278 0.28460 0.68183 D33 -1.70302 0.00028 0.00000 0.21671 0.21648 -1.48654 D34 2.53991 0.00092 0.00000 0.22958 0.22776 2.76767 D35 2.52634 -0.00055 0.00000 0.26200 0.25754 2.78388 D36 -0.56242 0.00021 0.00000 0.23699 0.23535 -0.32707 D37 -0.81243 0.00265 0.00000 0.12344 0.12247 -0.68996 D38 2.38199 0.00342 0.00000 0.09842 0.10028 2.48227 D39 1.43788 0.00161 0.00000 -0.04280 -0.04631 1.39158 D40 -0.67850 -0.00146 0.00000 -0.04075 -0.04215 -0.72066 D41 -2.67745 -0.00001 0.00000 -0.04298 -0.04584 -2.72328 D42 -2.72781 0.00270 0.00000 0.00635 0.00530 -2.72250 D43 1.43899 -0.00036 0.00000 0.00840 0.00946 1.44845 D44 -0.55995 0.00109 0.00000 0.00618 0.00577 -0.55418 D45 -0.69526 0.00268 0.00000 -0.00156 -0.00185 -0.69712 D46 -2.81165 -0.00039 0.00000 0.00049 0.00230 -2.80935 D47 1.47259 0.00106 0.00000 -0.00173 -0.00138 1.47121 D48 0.63729 0.00298 0.00000 0.04148 0.03999 0.67728 D49 -2.75506 0.00059 0.00000 0.00531 0.00502 -2.75004 D50 -2.41828 0.00736 0.00000 0.09153 0.09061 -2.32768 D51 0.47255 0.00497 0.00000 0.05537 0.05563 0.52818 D52 -0.62749 -0.00652 0.00000 -0.09420 -0.09109 -0.71858 D53 2.70870 -0.00487 0.00000 -0.05934 -0.05646 2.65225 D54 2.46263 -0.00718 0.00000 -0.06937 -0.06918 2.39345 D55 -0.48436 -0.00553 0.00000 -0.03450 -0.03455 -0.51891 D56 -0.02522 -0.00253 0.00000 -0.08564 -0.08415 -0.10937 D57 -2.91247 0.00002 0.00000 -0.05019 -0.05009 -2.96256 D58 2.92072 -0.00444 0.00000 -0.12001 -0.11825 2.80248 D59 0.03348 -0.00188 0.00000 -0.08456 -0.08419 -0.05071 Item Value Threshold Converged? Maximum Force 0.018664 0.000450 NO RMS Force 0.005504 0.000300 NO Maximum Displacement 0.664138 0.001800 NO RMS Displacement 0.151896 0.001200 NO Predicted change in Energy=-7.860588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232750 1.460385 0.100911 2 6 0 -2.603899 0.843537 -0.247721 3 6 0 -3.732247 1.251781 0.669145 4 6 0 -3.729023 3.461271 0.663378 5 6 0 -2.377132 3.782592 0.084219 6 6 0 -1.296431 2.883531 0.705891 7 1 0 -5.239691 -0.015041 -0.187972 8 1 0 -0.696935 0.803960 0.811783 9 1 0 -2.527131 -0.256507 -0.326215 10 6 0 -5.044762 0.903488 0.369342 11 6 0 -4.914469 3.787981 0.037035 12 1 0 -2.129562 4.852804 0.209505 13 1 0 -1.488338 2.788172 1.795526 14 6 0 -6.117032 3.109137 0.375992 15 6 0 -6.167192 1.744784 0.595000 16 1 0 -4.957106 4.544158 -0.743568 17 1 0 -7.059453 3.645947 0.251891 18 1 0 -7.144914 1.267601 0.683056 19 1 0 -3.743920 3.240559 1.739141 20 1 0 -3.482521 1.559654 1.687504 21 1 0 -2.872916 1.191377 -1.272141 22 1 0 -0.621654 1.480242 -0.821271 23 1 0 -0.306639 3.367850 0.631709 24 1 0 -2.401498 3.605972 -1.011988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543404 0.000000 3 C 2.571749 1.510124 0.000000 4 C 3.248275 2.991410 2.209499 0.000000 5 C 2.588925 2.966420 2.929757 1.505417 0.000000 6 C 1.547707 2.603924 2.932091 2.500619 1.537108 7 H 4.279710 2.772747 2.147528 3.884799 4.763439 8 H 1.106043 2.181887 3.071483 4.034462 3.496378 9 H 2.192163 1.105510 2.172091 4.030597 4.062669 10 C 3.861816 2.518366 1.390642 2.891346 3.935325 11 C 4.356241 3.753608 2.868715 1.379974 2.537781 12 H 3.510636 4.063037 3.968278 2.168096 1.105595 13 H 2.167963 3.033305 2.943528 2.599133 2.169654 14 C 5.162390 4.226590 3.036925 2.430880 3.811237 15 C 4.967266 3.770873 2.485460 2.982562 4.333373 16 H 4.908526 4.413393 3.786262 2.158780 2.814512 17 H 6.224946 5.287256 4.120247 3.360833 4.687315 18 H 5.943883 4.654781 3.412732 4.059666 5.423608 19 H 3.486946 3.315567 2.258377 1.098272 2.213747 20 H 2.754742 2.242743 1.092796 2.173877 2.955310 21 H 2.155872 1.114809 2.123839 3.103477 2.966465 22 H 1.106459 2.159548 3.456779 3.972958 3.033551 23 H 2.185829 3.524622 4.026654 3.423805 2.181444 24 H 2.684783 2.873345 3.184229 2.142454 1.110612 6 7 8 9 10 6 C 0.000000 7 H 4.974938 0.000000 8 H 2.166846 4.723019 0.000000 9 H 3.526996 2.726793 2.401926 0.000000 10 C 4.252507 1.091922 4.371414 2.857946 0.000000 11 C 3.788879 3.823530 5.224195 4.710544 2.906494 12 H 2.195118 5.790234 4.336853 5.152680 4.911317 13 H 1.110507 5.085757 2.351843 3.853692 4.270150 14 C 4.837141 3.293672 5.906032 4.970719 2.452488 15 C 5.003335 2.137823 5.554806 4.254862 1.420757 16 H 4.273073 4.601612 5.878542 5.396790 3.807983 17 H 5.830937 4.111916 6.990852 6.008769 3.404976 18 H 6.067660 2.456366 6.465908 4.966433 2.154445 19 H 2.680537 4.068173 4.010128 4.239781 3.005070 20 H 2.737737 3.014088 3.016199 2.875114 2.146788 21 H 3.043239 2.869231 3.037718 1.763721 2.737565 22 H 2.181001 4.895222 1.769149 2.625303 4.616718 23 H 1.104426 6.037453 2.599672 4.357083 5.347123 24 H 2.166611 4.673978 3.752726 3.924896 4.024715 11 12 13 14 15 11 C 0.000000 12 H 2.986520 0.000000 13 H 3.978729 2.681294 0.000000 14 C 1.421928 4.355228 4.852104 0.000000 15 C 2.460752 5.109878 4.941822 1.382729 0.000000 16 H 1.087640 2.999770 4.643580 2.158269 3.330551 17 H 2.160392 5.075641 5.844306 1.091661 2.127975 18 H 3.427032 6.183178 5.962095 2.131217 1.091511 19 H 2.137059 2.746866 2.301192 2.739911 3.068983 20 H 3.120892 3.854843 2.344716 3.325900 2.904358 21 H 3.553060 4.019192 3.725238 4.113203 3.826843 22 H 4.948799 3.835421 3.051139 5.855418 5.729642 23 H 4.665002 2.388805 1.756961 5.821769 6.081265 24 H 2.729212 1.766518 3.063461 3.997315 4.497431 16 17 18 19 20 16 H 0.000000 17 H 2.493509 0.000000 18 H 4.190177 2.418623 0.000000 19 H 3.055329 3.656366 4.071197 0.000000 20 H 4.122108 4.382699 3.808849 1.701892 0.000000 21 H 3.983011 5.086716 4.698784 3.745079 3.044133 22 H 5.309403 6.876570 6.697845 4.404880 3.805893 23 H 4.990183 6.769203 7.153719 3.613518 3.804012 24 H 2.735575 4.826545 5.553480 3.082910 3.555740 21 22 23 24 21 H 0.000000 22 H 2.314068 0.000000 23 H 3.866195 2.402801 0.000000 24 H 2.473901 2.779019 2.673364 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.429747 -0.753278 -0.118436 2 6 0 1.098947 -1.442526 -0.487225 3 6 0 -0.074448 -1.057513 0.381903 4 6 0 -0.169463 1.148565 0.303923 5 6 0 1.184140 1.512767 -0.245072 6 6 0 2.283946 0.683764 0.437486 7 1 0 -1.496568 -2.417890 -0.477646 8 1 0 2.971888 -1.362020 0.629126 9 1 0 1.227043 -2.539856 -0.527361 10 6 0 -1.360181 -1.474416 0.054846 11 6 0 -1.348220 1.401178 -0.367678 12 1 0 1.379778 2.596540 -0.147590 13 1 0 2.062663 0.613986 1.523484 14 6 0 -2.529318 0.679264 -0.042518 15 6 0 -2.525449 -0.678419 0.219442 16 1 0 -1.400185 2.129778 -1.173533 17 1 0 -3.490396 1.168466 -0.212031 18 1 0 -3.483211 -1.196613 0.294018 19 1 0 -0.207983 0.961248 1.385417 20 1 0 0.129507 -0.706809 1.396602 21 1 0 0.846712 -1.139588 -1.530012 22 1 0 3.067752 -0.734556 -1.022234 23 1 0 3.253012 1.210069 0.376895 24 1 0 1.201788 1.300931 -1.335152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3474404 1.1103378 0.8150190 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.3727499457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.005991 0.001062 0.009430 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.883017680815E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0025 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 -0.004440554 0.003607743 0.002725156 2 6 -0.002991368 0.004422879 0.003651846 3 6 -0.008913408 -0.016111614 -0.004666208 4 6 -0.005077771 0.015890382 -0.005619253 5 6 -0.002806307 -0.004011944 -0.002349590 6 6 -0.001230062 -0.004264819 0.002181530 7 1 0.000508279 0.002660224 -0.004234453 8 1 -0.000159077 -0.000252366 -0.000031492 9 1 0.000880794 -0.000261509 0.001792373 10 6 0.015356673 0.001288159 0.005030212 11 6 0.009918134 0.000978919 0.011626107 12 1 -0.000006706 -0.000258823 0.001871924 13 1 0.001213401 0.000866928 0.000056147 14 6 -0.005247119 -0.009525222 -0.002010646 15 6 -0.000805782 0.007918309 -0.004139400 16 1 0.001016430 -0.003556478 -0.003255820 17 1 0.000647133 0.001033334 0.002742539 18 1 0.000291885 -0.000049121 0.002613469 19 1 -0.000299833 -0.000728262 -0.002475882 20 1 0.001525822 0.000173175 -0.002653110 21 1 -0.000690378 -0.001431078 -0.000107787 22 1 0.000484656 0.000106959 0.000225319 23 1 0.000183489 -0.000529632 -0.002096952 24 1 0.000641669 0.002033858 -0.000876030 ------------------------------------------------------------------- Cartesian Forces: Max 0.016111614 RMS 0.004730411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015427772 RMS 0.002922218 Search for a saddle point. Step number 6 out of a maximum of 135 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 --- -0.04714 -0.00526 0.00475 0.00574 0.01010 Eigenvalues --- 0.01423 0.01537 0.01871 0.02021 0.02335 Eigenvalues --- 0.02554 0.02622 0.02789 0.02833 0.03026 Eigenvalues --- 0.03239 0.03349 0.03397 0.03858 0.04833 Eigenvalues --- 0.05508 0.06915 0.07177 0.07450 0.07769 Eigenvalues --- 0.08076 0.08611 0.08890 0.09430 0.10196 Eigenvalues --- 0.10800 0.10959 0.11060 0.11237 0.11481 Eigenvalues --- 0.11733 0.12398 0.14404 0.14990 0.15984 Eigenvalues --- 0.19163 0.21308 0.25057 0.25220 0.25332 Eigenvalues --- 0.25337 0.25403 0.25476 0.26440 0.26688 Eigenvalues --- 0.27100 0.27210 0.27382 0.27473 0.27752 Eigenvalues --- 0.29752 0.33545 0.35574 0.39012 0.40468 Eigenvalues --- 0.41059 0.44293 0.46979 0.47938 0.73659 Eigenvalues --- 0.74383 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D21 D23 1 -0.37048 -0.33138 -0.22538 -0.21106 -0.20518 D54 D50 D38 D55 D52 1 -0.20208 0.18698 0.17942 -0.17881 -0.17590 RFO step: Lambda0=6.657118326D-03 Lambda=-5.59606053D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07543514 RMS(Int)= 0.00525695 Iteration 2 RMS(Cart)= 0.00588360 RMS(Int)= 0.00119671 Iteration 3 RMS(Cart)= 0.00003058 RMS(Int)= 0.00119632 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91661 -0.00135 0.00000 -0.00436 -0.00460 2.91201 R2 2.92474 -0.00090 0.00000 -0.01219 -0.01285 2.91190 R3 2.09012 0.00005 0.00000 0.00369 0.00369 2.09381 R4 2.09090 0.00008 0.00000 0.00264 0.00264 2.09354 R5 2.85372 -0.00967 0.00000 -0.01662 -0.01592 2.83780 R6 2.08911 0.00019 0.00000 0.00509 0.00509 2.09420 R7 2.10668 -0.00018 0.00000 -0.00537 -0.00537 2.10132 R8 2.62793 -0.01543 0.00000 0.01954 0.01941 2.64735 R9 2.06509 -0.00207 0.00000 -0.00087 -0.00087 2.06421 R10 2.84483 -0.00447 0.00000 -0.00041 -0.00076 2.84407 R11 2.60777 -0.01224 0.00000 0.00795 0.00802 2.61580 R12 2.07543 -0.00227 0.00000 -0.00678 -0.00678 2.06866 R13 2.90471 0.00300 0.00000 0.00178 0.00174 2.90646 R14 2.08927 -0.00004 0.00000 0.00297 0.00297 2.09224 R15 2.09875 0.00053 0.00000 0.00039 0.00039 2.09914 R16 2.09856 -0.00023 0.00000 -0.00422 -0.00422 2.09434 R17 2.08706 0.00007 0.00000 0.00050 0.00050 2.08756 R18 2.06343 -0.00017 0.00000 0.00078 0.00078 2.06421 R19 2.68484 0.00540 0.00000 -0.01902 -0.01853 2.66631 R20 2.68706 0.00485 0.00000 -0.01847 -0.01855 2.66850 R21 2.05534 -0.00018 0.00000 0.00183 0.00183 2.05717 R22 2.61298 -0.00265 0.00000 0.01349 0.01380 2.62678 R23 2.06294 -0.00036 0.00000 -0.00405 -0.00405 2.05889 R24 2.06266 -0.00003 0.00000 -0.00212 -0.00212 2.06053 A1 2.00341 0.00566 0.00000 0.03141 0.02648 2.02989 A2 1.91597 -0.00253 0.00000 -0.01711 -0.01621 1.89975 A3 1.88553 -0.00076 0.00000 0.00037 0.00228 1.88781 A4 1.89065 -0.00036 0.00000 0.00019 0.00225 1.89290 A5 1.90923 -0.00310 0.00000 -0.00838 -0.00755 1.90168 A6 1.85331 0.00075 0.00000 -0.00959 -0.01039 1.84292 A7 2.00271 -0.00224 0.00000 -0.02988 -0.03327 1.96944 A8 1.93054 0.00147 0.00000 -0.02408 -0.02293 1.90761 A9 1.87260 -0.00004 0.00000 0.03146 0.03198 1.90459 A10 1.94335 -0.00073 0.00000 0.00396 0.00338 1.94673 A11 1.86843 0.00193 0.00000 0.02328 0.02489 1.89332 A12 1.83588 -0.00016 0.00000 0.00136 0.00112 1.83700 A13 2.10205 0.00616 0.00000 0.00987 0.00927 2.11132 A14 2.06145 -0.00562 0.00000 -0.03076 -0.03474 2.02671 A15 2.07961 0.00020 0.00000 -0.01549 -0.01894 2.06067 A16 2.14871 0.00750 0.00000 -0.03097 -0.03377 2.11494 A17 2.01740 -0.00262 0.00000 0.00123 -0.00192 2.01549 A18 2.07203 -0.00364 0.00000 -0.00956 -0.01248 2.05955 A19 1.92936 -0.00207 0.00000 0.01673 0.01622 1.94558 A20 1.94347 0.00040 0.00000 -0.01250 -0.01173 1.93174 A21 1.90295 0.00110 0.00000 0.00811 0.00752 1.91047 A22 1.94219 0.00034 0.00000 -0.01231 -0.01164 1.93055 A23 1.89822 0.00078 0.00000 0.00237 0.00180 1.90002 A24 1.84492 -0.00041 0.00000 -0.00257 -0.00260 1.84232 A25 1.99179 0.00307 0.00000 -0.01794 -0.02254 1.96925 A26 1.88777 -0.00052 0.00000 0.01403 0.01480 1.90257 A27 1.91782 -0.00161 0.00000 -0.00113 0.00063 1.91846 A28 1.90241 0.00008 0.00000 0.00389 0.00586 1.90827 A29 1.92457 -0.00178 0.00000 -0.00660 -0.00588 1.91868 A30 1.83220 0.00061 0.00000 0.01070 0.00999 1.84219 A31 2.08198 0.00054 0.00000 -0.01493 -0.01442 2.06756 A32 2.16892 -0.00092 0.00000 0.00684 0.00533 2.17425 A33 2.02433 0.00024 0.00000 0.00550 0.00630 2.03063 A34 2.10051 0.00006 0.00000 0.01050 0.00878 2.10929 A35 2.12237 -0.00010 0.00000 -0.01449 -0.01431 2.10806 A36 2.05992 -0.00005 0.00000 0.00251 0.00264 2.06255 A37 2.14064 0.00175 0.00000 -0.01009 -0.01119 2.12945 A38 2.05810 -0.00106 0.00000 0.00752 0.00802 2.06612 A39 2.06223 -0.00063 0.00000 0.00680 0.00727 2.06950 A40 2.12994 0.00517 0.00000 0.00107 0.00043 2.13037 A41 2.05060 -0.00237 0.00000 0.00785 0.00749 2.05808 A42 2.06762 -0.00249 0.00000 0.00399 0.00391 2.07153 D1 -0.57448 -0.00262 0.00000 -0.15024 -0.15049 -0.72497 D2 -2.79075 -0.00104 0.00000 -0.11052 -0.11101 -2.90176 D3 1.49891 -0.00158 0.00000 -0.11721 -0.11780 1.38111 D4 1.55974 -0.00099 0.00000 -0.14070 -0.14125 1.41849 D5 -0.65653 0.00059 0.00000 -0.10098 -0.10177 -0.75830 D6 -2.65005 0.00005 0.00000 -0.10767 -0.10857 -2.75862 D7 -2.70970 -0.00187 0.00000 -0.16098 -0.16076 -2.87047 D8 1.35721 -0.00029 0.00000 -0.12125 -0.12128 1.23592 D9 -0.63631 -0.00083 0.00000 -0.12794 -0.12808 -0.76439 D10 -0.66209 -0.00148 0.00000 0.19391 0.19324 -0.46885 D11 1.45826 0.00027 0.00000 0.19724 0.19640 1.65466 D12 -2.83402 -0.00013 0.00000 0.21693 0.21682 -2.61720 D13 -2.80994 -0.00184 0.00000 0.19420 0.19406 -2.61588 D14 -0.68960 -0.00009 0.00000 0.19753 0.19722 -0.49238 D15 1.30131 -0.00049 0.00000 0.21722 0.21764 1.51895 D16 1.46028 -0.00087 0.00000 0.20995 0.20912 1.66940 D17 -2.70257 0.00087 0.00000 0.21328 0.21229 -2.49028 D18 -0.71166 0.00047 0.00000 0.23297 0.23271 -0.47895 D19 3.00041 -0.00363 0.00000 0.07572 0.07411 3.07452 D20 -0.44399 -0.00089 0.00000 -0.06093 -0.06140 -0.50539 D21 -1.07307 -0.00410 0.00000 0.02117 0.01969 -1.05338 D22 1.76572 -0.00136 0.00000 -0.11548 -0.11582 1.64989 D23 0.92468 -0.00357 0.00000 0.03806 0.03735 0.96202 D24 -2.51972 -0.00083 0.00000 -0.09858 -0.09816 -2.61789 D25 0.52219 -0.00143 0.00000 0.00219 0.00133 0.52352 D26 -2.47856 -0.00026 0.00000 0.02457 0.02358 -2.45498 D27 -2.31349 -0.00321 0.00000 0.14279 0.14196 -2.17152 D28 0.96895 -0.00204 0.00000 0.16517 0.16421 1.13316 D29 -2.78250 0.00226 0.00000 -0.10399 -0.10240 -2.88489 D30 1.33231 0.00305 0.00000 -0.09126 -0.09060 1.24171 D31 -0.69665 0.00265 0.00000 -0.08582 -0.08517 -0.78183 D32 0.68183 -0.00125 0.00000 0.03388 0.03444 0.71628 D33 -1.48654 -0.00047 0.00000 0.04660 0.04624 -1.44031 D34 2.76767 -0.00087 0.00000 0.05204 0.05167 2.81934 D35 2.78388 -0.00529 0.00000 -0.00058 -0.00195 2.78194 D36 -0.32707 -0.00191 0.00000 0.05715 0.05602 -0.27105 D37 -0.68996 -0.00141 0.00000 -0.14082 -0.14041 -0.83038 D38 2.48227 0.00197 0.00000 -0.08308 -0.08244 2.39982 D39 1.39158 0.00085 0.00000 -0.09725 -0.09869 1.29289 D40 -0.72066 -0.00059 0.00000 -0.10607 -0.10674 -0.82740 D41 -2.72328 -0.00039 0.00000 -0.11747 -0.11879 -2.84207 D42 -2.72250 0.00010 0.00000 -0.11009 -0.11054 -2.83304 D43 1.44845 -0.00134 0.00000 -0.11891 -0.11859 1.32986 D44 -0.55418 -0.00114 0.00000 -0.13031 -0.13064 -0.68482 D45 -0.69712 0.00027 0.00000 -0.11879 -0.11918 -0.81630 D46 -2.80935 -0.00117 0.00000 -0.12761 -0.12723 -2.93659 D47 1.47121 -0.00098 0.00000 -0.13901 -0.13928 1.33192 D48 0.67728 0.00081 0.00000 -0.05100 -0.05228 0.62501 D49 -2.75004 0.00157 0.00000 0.00114 0.00055 -2.74949 D50 -2.32768 0.00191 0.00000 -0.02778 -0.02893 -2.35661 D51 0.52818 0.00268 0.00000 0.02437 0.02389 0.55207 D52 -0.71858 -0.00108 0.00000 0.07017 0.07087 -0.64771 D53 2.65225 -0.00126 0.00000 0.04765 0.04799 2.70024 D54 2.39345 -0.00434 0.00000 0.01416 0.01408 2.40753 D55 -0.51891 -0.00452 0.00000 -0.00835 -0.00880 -0.52771 D56 -0.10937 0.00016 0.00000 -0.00107 -0.00125 -0.11062 D57 -2.96256 -0.00065 0.00000 -0.05429 -0.05502 -3.01758 D58 2.80248 0.00028 0.00000 0.02158 0.02176 2.82424 D59 -0.05071 -0.00053 0.00000 -0.03164 -0.03201 -0.08273 Item Value Threshold Converged? Maximum Force 0.015428 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.333907 0.001800 NO RMS Displacement 0.077099 0.001200 NO Predicted change in Energy=-1.026284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253557 1.459704 0.164680 2 6 0 -2.612935 0.886319 -0.280183 3 6 0 -3.736822 1.271704 0.638215 4 6 0 -3.729528 3.386932 0.676129 5 6 0 -2.400870 3.751826 0.070655 6 6 0 -1.259230 2.914735 0.671881 7 1 0 -5.236660 -0.012654 -0.207517 8 1 0 -0.835273 0.812396 0.960725 9 1 0 -2.530408 -0.214040 -0.382736 10 6 0 -5.059172 0.909267 0.350828 11 6 0 -4.918156 3.784406 0.088555 12 1 0 -2.198408 4.833227 0.194745 13 1 0 -1.348888 2.911625 1.776520 14 6 0 -6.127580 3.114497 0.375911 15 6 0 -6.180907 1.738237 0.563679 16 1 0 -4.931274 4.567080 -0.667961 17 1 0 -7.062782 3.661098 0.258985 18 1 0 -7.156084 1.261314 0.666248 19 1 0 -3.722986 3.214560 1.757140 20 1 0 -3.466763 1.445077 1.682345 21 1 0 -2.848729 1.258400 -1.301179 22 1 0 -0.549071 1.377966 -0.686414 23 1 0 -0.287193 3.392703 0.455013 24 1 0 -2.433938 3.578856 -1.026114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540968 0.000000 3 C 2.534992 1.501699 0.000000 4 C 3.179028 2.900754 2.115580 0.000000 5 C 2.564955 2.894683 2.873655 1.505018 0.000000 6 C 1.540909 2.617903 2.973070 2.515027 1.538030 7 H 4.262802 2.774413 2.148105 3.822232 4.721271 8 H 1.107997 2.169194 2.955328 3.884063 3.447255 9 H 2.175186 1.108205 2.169150 3.940314 3.993800 10 C 3.849719 2.526416 1.400915 2.830653 3.901949 11 C 4.340429 3.721414 2.830432 1.384220 2.517560 12 H 3.503470 3.996932 3.904846 2.160515 1.107166 13 H 2.171449 3.151144 3.112444 2.665375 2.173150 14 C 5.151608 4.212834 3.029920 2.432078 3.793117 15 C 4.951319 3.764079 2.489329 2.956366 4.311182 16 H 4.886173 4.367273 3.740630 2.154883 2.759191 17 H 6.213061 5.271740 4.112788 3.370424 4.666596 18 H 5.927121 4.655809 3.419393 4.032324 5.400874 19 H 3.422503 3.286884 2.242069 1.094687 2.209270 20 H 2.683617 2.211956 1.092335 2.202798 3.009114 21 H 2.175739 1.111969 2.133105 3.035820 2.880917 22 H 1.107854 2.160156 3.453648 4.000972 3.104437 23 H 2.180513 3.497363 4.053657 3.449434 2.178148 24 H 2.702239 2.799680 3.128969 2.147794 1.110817 6 7 8 9 10 6 C 0.000000 7 H 5.016263 0.000000 8 H 2.164024 4.627927 0.000000 9 H 3.537986 2.719385 2.394148 0.000000 10 C 4.308658 1.092332 4.268803 2.862618 0.000000 11 C 3.805830 3.821880 5.124789 4.680921 2.890518 12 H 2.188681 5.733703 4.314156 5.091032 4.858579 13 H 1.108276 5.253816 2.309996 3.978462 4.450645 14 C 4.881428 3.303514 5.800879 4.959269 2.450544 15 C 5.061498 2.133533 5.439727 4.246554 1.410952 16 H 4.243740 4.612942 5.790293 5.357669 3.799196 17 H 5.865898 4.129019 6.883997 5.997575 3.405211 18 H 6.124273 2.463868 6.343572 4.967284 2.149527 19 H 2.708833 4.070135 3.839734 4.213859 3.012886 20 H 2.837980 2.971379 2.801028 2.809624 2.143781 21 H 3.027032 2.917857 3.060905 1.764354 2.781561 22 H 2.170473 4.912907 1.764893 2.559765 4.651511 23 H 1.104690 6.044222 2.685911 4.329253 5.380529 24 H 2.168913 4.628639 3.762520 3.848285 3.989302 11 12 13 14 15 11 C 0.000000 12 H 2.916904 0.000000 13 H 4.043594 2.629876 0.000000 14 C 1.412111 4.292464 4.983851 0.000000 15 C 2.450936 5.057210 5.118225 1.390034 0.000000 16 H 1.088608 2.878133 4.642145 2.151933 3.328795 17 H 2.154918 5.004013 5.959296 1.089516 2.137273 18 H 3.421702 6.128574 6.138384 2.139253 1.090388 19 H 2.130101 2.717626 2.393426 2.774866 3.105681 20 H 3.181064 3.911679 2.577795 3.402012 2.950243 21 H 3.548886 3.929388 3.801961 4.124148 3.848551 22 H 5.047815 3.928814 3.009628 5.938337 5.780147 23 H 4.661924 2.407403 1.762104 5.847544 6.122493 24 H 2.730582 1.766187 3.078520 3.977977 4.467113 16 17 18 19 20 16 H 0.000000 17 H 2.494666 0.000000 18 H 4.202141 2.435884 0.000000 19 H 3.028264 3.687560 4.097728 0.000000 20 H 4.173205 4.457360 3.831098 1.789502 0.000000 21 H 3.960470 5.095617 4.735407 3.734193 3.052577 22 H 5.419824 6.966699 6.745066 4.406560 3.758782 23 H 4.920134 6.783735 7.195075 3.678578 3.925462 24 H 2.709529 4.804627 5.525736 3.088828 3.599374 21 22 23 24 21 H 0.000000 22 H 2.383413 0.000000 23 H 3.768411 2.330365 0.000000 24 H 2.373232 2.917539 2.614747 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405751 -0.769033 -0.055767 2 6 0 1.081935 -1.410641 -0.514495 3 6 0 -0.080965 -1.035329 0.358377 4 6 0 -0.154411 1.078551 0.316015 5 6 0 1.176005 1.471938 -0.267352 6 6 0 2.331067 0.702450 0.395412 7 1 0 -1.507074 -2.407150 -0.477489 8 1 0 2.825648 -1.369792 0.775156 9 1 0 1.208689 -2.510022 -0.572903 10 6 0 -1.380152 -1.459036 0.049920 11 6 0 -1.340234 1.407739 -0.317645 12 1 0 1.334036 2.564210 -0.179131 13 1 0 2.210671 0.736725 1.496595 14 6 0 -2.531145 0.702625 -0.037284 15 6 0 -2.537838 -0.666783 0.201194 16 1 0 -1.361617 2.160808 -1.103455 17 1 0 -3.482627 1.207935 -0.199735 18 1 0 -3.496851 -1.176959 0.295857 19 1 0 -0.171677 0.946656 1.402590 20 1 0 0.153007 -0.813145 1.401971 21 1 0 0.860997 -1.085973 -1.554808 22 1 0 3.136389 -0.854871 -0.884104 23 1 0 3.290107 1.209321 0.186449 24 1 0 1.180224 1.257377 -1.357242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4065196 1.1076738 0.8182514 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9576126897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000087 -0.001115 0.003138 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888219980515E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001979143 -0.001760561 -0.000081354 2 6 0.001131355 0.000783438 0.001597680 3 6 -0.004085092 0.006660073 0.000113544 4 6 0.007920842 -0.005699609 0.000360234 5 6 0.001161952 -0.000430626 -0.001383113 6 6 -0.005612810 -0.001487456 0.000054286 7 1 -0.000019516 0.000763304 -0.001316883 8 1 0.000160968 0.000031075 0.000039897 9 1 -0.000495064 -0.000133670 0.000825215 10 6 -0.001681990 0.003361015 -0.000162899 11 6 -0.011543467 -0.001505859 0.001625726 12 1 0.000154460 -0.000098824 0.001313550 13 1 0.000553617 0.000768274 0.000020096 14 6 0.004411178 0.002728036 -0.001677363 15 6 0.006491965 -0.004629785 0.000562860 16 1 -0.000108039 -0.000388690 -0.000834819 17 1 -0.000268776 -0.000020620 0.000495081 18 1 -0.000424889 0.000104082 -0.000762339 19 1 -0.000268079 0.000128463 0.000409626 20 1 0.000238259 0.000339628 0.000359761 21 1 0.000045083 -0.000419768 -0.000001759 22 1 -0.000167161 -0.000132415 -0.000232304 23 1 0.000081421 -0.000418904 -0.000948147 24 1 0.000344640 0.001459398 -0.000376577 ------------------------------------------------------------------- Cartesian Forces: Max 0.011543467 RMS 0.002536342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008259049 RMS 0.001740276 Search for a saddle point. Step number 7 out of a maximum of 135 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 --- -0.05416 0.00080 0.00449 0.00478 0.01018 Eigenvalues --- 0.01450 0.01576 0.01906 0.02026 0.02331 Eigenvalues --- 0.02582 0.02622 0.02808 0.02838 0.03026 Eigenvalues --- 0.03240 0.03354 0.03390 0.03850 0.04903 Eigenvalues --- 0.05542 0.06920 0.07195 0.07449 0.07776 Eigenvalues --- 0.08093 0.08828 0.09033 0.09473 0.10229 Eigenvalues --- 0.10887 0.11009 0.11080 0.11255 0.11531 Eigenvalues --- 0.11795 0.12450 0.14551 0.14959 0.16021 Eigenvalues --- 0.19200 0.21385 0.25063 0.25220 0.25331 Eigenvalues --- 0.25337 0.25406 0.25478 0.26451 0.26685 Eigenvalues --- 0.27098 0.27213 0.27397 0.27481 0.27756 Eigenvalues --- 0.29853 0.33547 0.35601 0.39009 0.40533 Eigenvalues --- 0.41115 0.44327 0.47053 0.47985 0.73641 Eigenvalues --- 0.74434 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D21 D23 1 0.36125 0.32060 0.22915 0.20777 0.20344 D54 D38 D50 A16 D52 1 0.18380 -0.17980 -0.17731 -0.17568 0.17181 RFO step: Lambda0=5.137345901D-04 Lambda=-3.64947049D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07936832 RMS(Int)= 0.00293164 Iteration 2 RMS(Cart)= 0.00506129 RMS(Int)= 0.00076012 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00076010 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91201 -0.00235 0.00000 -0.01257 -0.01311 2.89890 R2 2.91190 -0.00273 0.00000 -0.00418 -0.00405 2.90785 R3 2.09381 0.00007 0.00000 0.00128 0.00128 2.09509 R4 2.09354 0.00008 0.00000 -0.00063 -0.00063 2.09291 R5 2.83780 0.00071 0.00000 0.00443 0.00401 2.84181 R6 2.09420 0.00002 0.00000 0.00280 0.00280 2.09700 R7 2.10132 -0.00015 0.00000 -0.00078 -0.00078 2.10054 R8 2.64735 -0.00228 0.00000 -0.01428 -0.01486 2.63248 R9 2.06421 0.00046 0.00000 -0.00270 -0.00270 2.06151 R10 2.84407 -0.00027 0.00000 -0.00732 -0.00690 2.83717 R11 2.61580 0.00694 0.00000 0.01001 0.01069 2.62649 R12 2.06866 0.00038 0.00000 0.00226 0.00226 2.07092 R13 2.90646 -0.00258 0.00000 -0.00484 -0.00420 2.90225 R14 2.09224 0.00008 0.00000 0.00591 0.00591 2.09815 R15 2.09914 0.00013 0.00000 -0.00345 -0.00345 2.09569 R16 2.09434 -0.00003 0.00000 0.00053 0.00053 2.09486 R17 2.08756 0.00008 0.00000 0.00802 0.00802 2.09558 R18 2.06421 0.00003 0.00000 0.00005 0.00005 2.06426 R19 2.66631 -0.00826 0.00000 -0.00030 -0.00086 2.66545 R20 2.66850 -0.00702 0.00000 0.00294 0.00333 2.67183 R21 2.05717 0.00030 0.00000 0.00214 0.00214 2.05931 R22 2.62678 -0.00252 0.00000 -0.00721 -0.00738 2.61940 R23 2.05889 0.00017 0.00000 0.00186 0.00186 2.06075 R24 2.06053 0.00026 0.00000 0.00146 0.00146 2.06200 A1 2.02989 -0.00465 0.00000 -0.01631 -0.01872 2.01117 A2 1.89975 0.00159 0.00000 0.00613 0.00684 1.90659 A3 1.88781 0.00114 0.00000 0.00520 0.00590 1.89371 A4 1.89290 0.00085 0.00000 -0.00441 -0.00362 1.88928 A5 1.90168 0.00206 0.00000 0.01091 0.01159 1.91328 A6 1.84292 -0.00066 0.00000 -0.00011 -0.00048 1.84244 A7 1.96944 0.00214 0.00000 0.01870 0.01691 1.98635 A8 1.90761 -0.00107 0.00000 0.00197 0.00322 1.91083 A9 1.90459 0.00025 0.00000 -0.01042 -0.01064 1.89395 A10 1.94673 -0.00093 0.00000 -0.01959 -0.01913 1.92760 A11 1.89332 -0.00083 0.00000 0.00468 0.00534 1.89866 A12 1.83700 0.00035 0.00000 0.00361 0.00338 1.84038 A13 2.11132 -0.00497 0.00000 -0.04618 -0.04629 2.06503 A14 2.02671 0.00129 0.00000 0.00006 -0.00144 2.02527 A15 2.06067 0.00238 0.00000 0.01455 0.01317 2.07384 A16 2.11494 -0.00098 0.00000 0.03584 0.03730 2.15224 A17 2.01549 0.00056 0.00000 -0.00925 -0.00988 2.00560 A18 2.05955 0.00007 0.00000 -0.03128 -0.03179 2.02776 A19 1.94558 -0.00249 0.00000 -0.00263 -0.00328 1.94230 A20 1.93174 0.00128 0.00000 -0.01137 -0.01155 1.92018 A21 1.91047 0.00045 0.00000 0.01804 0.01804 1.92852 A22 1.93055 -0.00038 0.00000 -0.02170 -0.02156 1.90900 A23 1.90002 0.00170 0.00000 0.01876 0.01859 1.91861 A24 1.84232 -0.00041 0.00000 0.00015 0.00030 1.84262 A25 1.96925 0.00121 0.00000 0.05360 0.05228 2.02153 A26 1.90257 -0.00056 0.00000 0.00047 0.00027 1.90284 A27 1.91846 -0.00016 0.00000 -0.02618 -0.02548 1.89298 A28 1.90827 -0.00030 0.00000 -0.00345 -0.00387 1.90440 A29 1.91868 -0.00049 0.00000 -0.02390 -0.02309 1.89560 A30 1.84219 0.00022 0.00000 -0.00415 -0.00453 1.83766 A31 2.06756 -0.00008 0.00000 0.01777 0.01901 2.08658 A32 2.17425 0.00042 0.00000 -0.02264 -0.02540 2.14885 A33 2.03063 -0.00018 0.00000 0.00522 0.00660 2.03723 A34 2.10929 0.00244 0.00000 0.00924 0.00766 2.11695 A35 2.10806 -0.00106 0.00000 -0.00495 -0.00438 2.10368 A36 2.06255 -0.00146 0.00000 -0.00658 -0.00598 2.05658 A37 2.12945 -0.00249 0.00000 -0.00742 -0.00944 2.12001 A38 2.06612 0.00118 0.00000 -0.00331 -0.00245 2.06367 A39 2.06950 0.00120 0.00000 0.00509 0.00585 2.07535 A40 2.13037 -0.00106 0.00000 -0.01391 -0.01681 2.11356 A41 2.05808 0.00109 0.00000 0.00860 0.00970 2.06778 A42 2.07153 0.00004 0.00000 0.00001 0.00148 2.07301 D1 -0.72497 0.00050 0.00000 0.01911 0.01919 -0.70578 D2 -2.90176 0.00099 0.00000 0.02969 0.02952 -2.87224 D3 1.38111 0.00102 0.00000 0.03000 0.02955 1.41066 D4 1.41849 -0.00046 0.00000 0.00637 0.00642 1.42491 D5 -0.75830 0.00002 0.00000 0.01696 0.01675 -0.74156 D6 -2.75862 0.00006 0.00000 0.01726 0.01678 -2.74184 D7 -2.87047 0.00017 0.00000 0.01210 0.01254 -2.85793 D8 1.23592 0.00066 0.00000 0.02269 0.02286 1.25879 D9 -0.76439 0.00069 0.00000 0.02299 0.02289 -0.74150 D10 -0.46885 -0.00011 0.00000 0.03698 0.03708 -0.43177 D11 1.65466 -0.00008 0.00000 0.06853 0.06874 1.72340 D12 -2.61720 -0.00022 0.00000 0.04937 0.04976 -2.56744 D13 -2.61588 0.00044 0.00000 0.04413 0.04415 -2.57173 D14 -0.49238 0.00048 0.00000 0.07568 0.07581 -0.41656 D15 1.51895 0.00034 0.00000 0.05652 0.05683 1.57578 D16 1.66940 -0.00030 0.00000 0.04089 0.04058 1.70998 D17 -2.49028 -0.00027 0.00000 0.07244 0.07224 -2.41804 D18 -0.47895 -0.00041 0.00000 0.05328 0.05326 -0.42570 D19 3.07452 0.00248 0.00000 -0.03678 -0.03858 3.03594 D20 -0.50539 -0.00004 0.00000 -0.10982 -0.11021 -0.61560 D21 -1.05338 0.00196 0.00000 -0.03514 -0.03647 -1.08985 D22 1.64989 -0.00056 0.00000 -0.10818 -0.10810 1.54179 D23 0.96202 0.00136 0.00000 -0.03891 -0.03989 0.92213 D24 -2.61789 -0.00116 0.00000 -0.11195 -0.11153 -2.72941 D25 0.52352 -0.00303 0.00000 -0.17359 -0.17375 0.34977 D26 -2.45498 -0.00426 0.00000 -0.17696 -0.17621 -2.63119 D27 -2.17152 -0.00015 0.00000 -0.09528 -0.09601 -2.26754 D28 1.13316 -0.00138 0.00000 -0.09865 -0.09847 1.03469 D29 -2.88489 -0.00133 0.00000 -0.00787 -0.00741 -2.89230 D30 1.24171 0.00001 0.00000 0.03021 0.03045 1.27216 D31 -0.78183 -0.00050 0.00000 0.02591 0.02619 -0.75564 D32 0.71628 -0.00058 0.00000 0.01194 0.01212 0.72840 D33 -1.44031 0.00076 0.00000 0.05002 0.04998 -1.39033 D34 2.81934 0.00025 0.00000 0.04572 0.04572 2.86506 D35 2.78194 0.00003 0.00000 -0.01097 -0.01106 2.77088 D36 -0.27105 0.00123 0.00000 0.02014 0.02015 -0.25090 D37 -0.83038 -0.00063 0.00000 -0.02512 -0.02498 -0.85536 D38 2.39982 0.00057 0.00000 0.00599 0.00623 2.40605 D39 1.29289 -0.00075 0.00000 -0.03651 -0.03646 1.25643 D40 -0.82740 -0.00064 0.00000 -0.07053 -0.07053 -0.89793 D41 -2.84207 -0.00046 0.00000 -0.05017 -0.05040 -2.89247 D42 -2.83304 -0.00114 0.00000 -0.06871 -0.06848 -2.90152 D43 1.32986 -0.00103 0.00000 -0.10273 -0.10254 1.22731 D44 -0.68482 -0.00085 0.00000 -0.08237 -0.08242 -0.76723 D45 -0.81630 -0.00086 0.00000 -0.06977 -0.06965 -0.88595 D46 -2.93659 -0.00075 0.00000 -0.10379 -0.10371 -3.04030 D47 1.33192 -0.00057 0.00000 -0.08342 -0.08359 1.24834 D48 0.62501 0.00081 0.00000 0.07311 0.07175 0.69676 D49 -2.74949 0.00116 0.00000 0.04702 0.04587 -2.70362 D50 -2.35661 -0.00040 0.00000 0.06867 0.06819 -2.28842 D51 0.55207 -0.00006 0.00000 0.04258 0.04231 0.59439 D52 -0.64771 0.00115 0.00000 -0.06176 -0.06131 -0.70902 D53 2.70024 0.00159 0.00000 -0.03063 -0.03073 2.66950 D54 2.40753 -0.00001 0.00000 -0.09203 -0.09166 2.31588 D55 -0.52771 0.00043 0.00000 -0.06090 -0.06107 -0.58878 D56 -0.11062 0.00203 0.00000 0.05555 0.05507 -0.05555 D57 -3.01758 0.00155 0.00000 0.08075 0.07998 -2.93760 D58 2.82424 0.00158 0.00000 0.02341 0.02333 2.84757 D59 -0.08273 0.00110 0.00000 0.04861 0.04824 -0.03448 Item Value Threshold Converged? Maximum Force 0.008259 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.421933 0.001800 NO RMS Displacement 0.079033 0.001200 NO Predicted change in Energy=-2.052348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244537 1.432259 0.198583 2 6 0 -2.599935 0.854820 -0.228858 3 6 0 -3.750038 1.307492 0.627782 4 6 0 -3.724950 3.401498 0.663027 5 6 0 -2.406090 3.758495 0.040727 6 6 0 -1.266387 2.910692 0.624686 7 1 0 -5.184267 0.100305 -0.430794 8 1 0 -0.841845 0.834160 1.040766 9 1 0 -2.541555 -0.253207 -0.245378 10 6 0 -5.040065 0.943947 0.247973 11 6 0 -4.949297 3.793778 0.134965 12 1 0 -2.186766 4.834329 0.205744 13 1 0 -1.302043 2.967360 1.731217 14 6 0 -6.141941 3.105673 0.456125 15 6 0 -6.178540 1.722737 0.542690 16 1 0 -5.000173 4.572305 -0.625849 17 1 0 -7.082281 3.656412 0.415676 18 1 0 -7.148119 1.225577 0.600863 19 1 0 -3.695322 3.239181 1.746417 20 1 0 -3.532749 1.443973 1.688080 21 1 0 -2.796388 1.156633 -1.280463 22 1 0 -0.526194 1.295500 -0.633211 23 1 0 -0.299550 3.372715 0.339213 24 1 0 -2.448185 3.628598 -1.059827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534029 0.000000 3 C 2.545056 1.503822 0.000000 4 C 3.200946 2.923472 2.094453 0.000000 5 C 2.604899 2.922599 2.856265 1.501365 0.000000 6 C 1.538767 2.594899 2.956143 2.507368 1.535807 7 H 4.206149 2.699786 2.152881 3.771462 4.617679 8 H 1.108673 2.168698 2.975262 3.878944 3.463911 9 H 2.172591 1.109686 2.158384 3.947467 4.024172 10 C 3.827129 2.487880 1.393050 2.818041 3.860370 11 C 4.393867 3.780125 2.804053 1.389877 2.545197 12 H 3.530145 4.024435 3.880788 2.151307 1.110293 13 H 2.169979 3.160577 3.156804 2.683279 2.168541 14 C 5.181815 4.252217 2.997353 2.443801 3.815143 15 C 4.954511 3.762311 2.465217 2.975370 4.315977 16 H 4.964310 4.442796 3.713951 2.158283 2.799263 17 H 6.250859 5.325014 4.082433 3.376068 4.692310 18 H 5.920881 4.638090 3.399175 4.056672 5.405208 19 H 3.415714 3.284321 2.232882 1.095883 2.200270 20 H 2.730321 2.211763 1.090904 2.218012 3.056165 21 H 2.161432 1.111557 2.138600 3.111077 2.944073 22 H 1.107520 2.158264 3.461707 4.043204 3.170891 23 H 2.162902 3.457495 4.031660 3.440792 2.162275 24 H 2.802903 2.899549 3.151250 2.156370 1.108992 6 7 8 9 10 6 C 0.000000 7 H 4.935798 0.000000 8 H 2.159941 4.643346 0.000000 9 H 3.520415 2.672691 2.392811 0.000000 10 C 4.272077 1.092361 4.273830 2.814094 0.000000 11 C 3.818834 3.743934 5.143052 4.724402 2.853515 12 H 2.173244 5.639253 4.302026 5.119805 4.824745 13 H 1.108554 5.288286 2.288897 3.976854 4.501891 14 C 4.882362 3.276584 5.795912 4.973627 2.435265 15 C 5.054425 2.137414 5.433044 4.213439 1.410496 16 H 4.273869 4.480036 5.834640 5.429100 3.732309 17 H 5.867232 4.118843 6.877419 6.028292 3.399446 18 H 6.118411 2.487422 6.333705 4.911554 2.155862 19 H 2.695536 4.099970 3.797948 4.182727 3.053157 20 H 2.901460 3.003761 2.834053 2.757018 2.143813 21 H 3.007859 2.745858 3.051611 1.767481 2.723130 22 H 2.176932 4.813222 1.764842 2.571106 4.612494 23 H 1.108934 5.929759 2.688963 4.302981 5.327262 24 H 2.179362 4.508956 3.847298 3.967424 3.954179 11 12 13 14 15 11 C 0.000000 12 H 2.952851 0.000000 13 H 4.066134 2.568146 0.000000 14 C 1.413871 4.323696 5.006956 0.000000 15 C 2.442640 5.072455 5.171259 1.386126 0.000000 16 H 1.089739 2.945414 4.669880 2.150653 3.297585 17 H 2.155757 5.039606 5.967964 1.090499 2.138218 18 H 3.412849 6.147702 6.203880 2.137313 1.091162 19 H 2.115847 2.682147 2.408714 2.769228 3.148799 20 H 3.152833 3.937448 2.701596 3.329691 2.896522 21 H 3.686867 4.013215 3.818641 4.243492 3.883725 22 H 5.137638 3.998081 2.997929 5.999999 5.789153 23 H 4.673238 2.390756 1.762662 5.849659 6.109530 24 H 2.776756 1.767427 3.088819 4.026834 4.485077 16 17 18 19 20 16 H 0.000000 17 H 2.501761 0.000000 18 H 4.161620 2.438768 0.000000 19 H 3.017864 3.662847 4.157969 0.000000 20 H 4.158613 4.371850 3.781619 1.803498 0.000000 21 H 4.117281 5.243536 4.741488 3.782472 3.071977 22 H 5.545628 7.046726 6.736299 4.414057 3.801291 23 H 4.946334 6.789092 7.182031 3.678223 3.999133 24 H 2.755279 4.863407 5.533695 3.095481 3.674215 21 22 23 24 21 H 0.000000 22 H 2.364741 0.000000 23 H 3.710602 2.304734 0.000000 24 H 2.506100 3.052768 2.576707 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426308 -0.765186 -0.006136 2 6 0 1.115215 -1.431869 -0.441811 3 6 0 -0.081637 -0.998267 0.358824 4 6 0 -0.162813 1.093488 0.290243 5 6 0 1.154735 1.487584 -0.312128 6 6 0 2.317324 0.729035 0.344907 7 1 0 -1.420648 -2.327739 -0.677735 8 1 0 2.832779 -1.300222 0.875722 9 1 0 1.229635 -2.534901 -0.401402 10 6 0 -1.339659 -1.445910 -0.038149 11 6 0 -1.388722 1.395990 -0.290617 12 1 0 1.314650 2.580033 -0.194944 13 1 0 2.245300 0.837280 1.445811 14 6 0 -2.554505 0.663560 0.031138 15 6 0 -2.524225 -0.713608 0.185534 16 1 0 -1.455513 2.133110 -1.090444 17 1 0 -3.519653 1.162393 -0.062903 18 1 0 -3.468934 -1.256781 0.241418 19 1 0 -0.157967 0.985549 1.380787 20 1 0 0.096242 -0.799583 1.416630 21 1 0 0.935862 -1.191861 -1.512226 22 1 0 3.175527 -0.904763 -0.809747 23 1 0 3.267959 1.226016 0.063772 24 1 0 1.152639 1.302567 -1.405575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4170639 1.1067813 0.8145913 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9180504050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.004409 0.000227 -0.006327 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877274463690E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0025 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 -0.000865434 0.000444044 0.001936972 2 6 0.001336418 0.000899392 -0.001462317 3 6 -0.000083582 -0.003146159 -0.001852084 4 6 -0.001904531 -0.003596492 0.000355458 5 6 -0.000508066 0.000561361 -0.001560944 6 6 0.002891859 0.001434958 0.000096761 7 1 -0.000189910 0.000565453 0.000062106 8 1 0.000129904 -0.000148604 -0.000246243 9 1 -0.000010314 0.000135697 0.000426361 10 6 -0.002855860 0.000836743 0.003018972 11 6 -0.000511462 0.000117961 0.001319861 12 1 -0.000234938 -0.000103829 0.000028695 13 1 -0.000210874 0.000159907 -0.000048285 14 6 0.001846754 0.003182679 -0.003004141 15 6 0.000457971 -0.001478117 -0.002353072 16 1 -0.000226607 -0.000356142 0.000152679 17 1 0.000102708 -0.000218491 0.001033785 18 1 0.000349796 0.000081136 0.000516575 19 1 0.000819353 -0.000933888 0.001138344 20 1 0.000363651 0.001770080 0.000584829 21 1 -0.000471908 -0.000413208 -0.000338346 22 1 -0.000189020 0.000389099 -0.000138585 23 1 -0.000054348 -0.000024055 0.000183483 24 1 0.000018443 -0.000159525 0.000149135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003596492 RMS 0.001253604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003465091 RMS 0.000817643 Search for a saddle point. Step number 8 out of a maximum of 135 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 --- -0.05334 0.00076 0.00347 0.00478 0.01017 Eigenvalues --- 0.01454 0.01624 0.01988 0.02087 0.02424 Eigenvalues --- 0.02584 0.02647 0.02825 0.02887 0.03025 Eigenvalues --- 0.03317 0.03381 0.03589 0.03927 0.04894 Eigenvalues --- 0.05550 0.06951 0.07273 0.07451 0.07784 Eigenvalues --- 0.08110 0.08839 0.09081 0.09496 0.10275 Eigenvalues --- 0.10883 0.10972 0.11053 0.11225 0.11481 Eigenvalues --- 0.11684 0.12405 0.14551 0.14925 0.16019 Eigenvalues --- 0.19151 0.21289 0.25054 0.25217 0.25332 Eigenvalues --- 0.25337 0.25406 0.25474 0.26448 0.26688 Eigenvalues --- 0.27114 0.27201 0.27386 0.27481 0.27749 Eigenvalues --- 0.29676 0.33528 0.35602 0.38976 0.40291 Eigenvalues --- 0.41061 0.44279 0.46889 0.47999 0.73597 Eigenvalues --- 0.74407 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D21 D23 1 -0.35814 -0.31451 -0.22827 -0.20748 -0.20313 D38 A13 D50 D54 D34 1 0.18229 0.17827 0.17698 -0.17412 -0.16905 RFO step: Lambda0=4.684576181D-05 Lambda=-1.37126064D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04748847 RMS(Int)= 0.00117366 Iteration 2 RMS(Cart)= 0.00184538 RMS(Int)= 0.00024776 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00024776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89890 0.00117 0.00000 0.00487 0.00494 2.90384 R2 2.90785 -0.00051 0.00000 0.00238 0.00227 2.91011 R3 2.09509 -0.00006 0.00000 -0.00104 -0.00104 2.09405 R4 2.09291 -0.00007 0.00000 0.00359 0.00359 2.09650 R5 2.84181 0.00103 0.00000 -0.00115 -0.00096 2.84085 R6 2.09700 -0.00014 0.00000 0.00299 0.00299 2.10000 R7 2.10054 0.00029 0.00000 -0.00248 -0.00248 2.09806 R8 2.63248 0.00131 0.00000 0.00237 0.00247 2.63496 R9 2.06151 0.00086 0.00000 0.00567 0.00567 2.06718 R10 2.83717 0.00108 0.00000 0.00497 0.00483 2.84200 R11 2.62649 0.00004 0.00000 0.00238 0.00225 2.62873 R12 2.07092 0.00129 0.00000 0.00298 0.00298 2.07390 R13 2.90225 -0.00027 0.00000 -0.00148 -0.00161 2.90064 R14 2.09815 -0.00014 0.00000 -0.00039 -0.00039 2.09776 R15 2.09569 -0.00013 0.00000 -0.00164 -0.00164 2.09406 R16 2.09486 -0.00003 0.00000 -0.00129 -0.00129 2.09358 R17 2.09558 -0.00010 0.00000 -0.00145 -0.00145 2.09413 R18 2.06426 -0.00045 0.00000 -0.00021 -0.00021 2.06405 R19 2.66545 -0.00176 0.00000 0.00210 0.00229 2.66774 R20 2.67183 -0.00306 0.00000 -0.00486 -0.00496 2.66687 R21 2.05931 -0.00035 0.00000 -0.00352 -0.00352 2.05579 R22 2.61940 0.00050 0.00000 0.00580 0.00588 2.62528 R23 2.06075 -0.00024 0.00000 -0.00297 -0.00297 2.05777 R24 2.06200 -0.00032 0.00000 -0.00182 -0.00182 2.06018 A1 2.01117 0.00087 0.00000 0.03393 0.03311 2.04428 A2 1.90659 0.00012 0.00000 -0.00719 -0.00746 1.89913 A3 1.89371 -0.00064 0.00000 -0.01275 -0.01224 1.88147 A4 1.88928 -0.00043 0.00000 0.00648 0.00659 1.89587 A5 1.91328 -0.00014 0.00000 -0.02132 -0.02098 1.89229 A6 1.84244 0.00017 0.00000 -0.00202 -0.00219 1.84025 A7 1.98635 0.00046 0.00000 0.00224 0.00156 1.98791 A8 1.91083 -0.00041 0.00000 -0.01500 -0.01490 1.89593 A9 1.89395 0.00051 0.00000 0.01376 0.01373 1.90768 A10 1.92760 0.00008 0.00000 -0.01478 -0.01481 1.91279 A11 1.89866 -0.00068 0.00000 0.01361 0.01370 1.91236 A12 1.84038 0.00001 0.00000 0.00092 0.00100 1.84138 A13 2.06503 0.00185 0.00000 0.04238 0.04254 2.10757 A14 2.02527 -0.00060 0.00000 -0.01863 -0.01939 2.00588 A15 2.07384 -0.00046 0.00000 -0.00198 -0.00248 2.07136 A16 2.15224 -0.00347 0.00000 -0.04702 -0.04754 2.10470 A17 2.00560 0.00074 0.00000 0.00412 0.00370 2.00930 A18 2.02776 0.00204 0.00000 0.01987 0.01926 2.04701 A19 1.94230 -0.00069 0.00000 0.00239 0.00212 1.94443 A20 1.92018 0.00028 0.00000 -0.00650 -0.00631 1.91388 A21 1.92852 0.00002 0.00000 0.00039 0.00036 1.92888 A22 1.90900 -0.00048 0.00000 0.00072 0.00093 1.90993 A23 1.91861 0.00094 0.00000 -0.00211 -0.00217 1.91644 A24 1.84262 -0.00003 0.00000 0.00519 0.00516 1.84777 A25 2.02153 -0.00164 0.00000 -0.01308 -0.01403 2.00750 A26 1.90284 0.00046 0.00000 0.00733 0.00749 1.91033 A27 1.89298 0.00069 0.00000 0.00176 0.00215 1.89513 A28 1.90440 -0.00007 0.00000 0.00022 0.00063 1.90503 A29 1.89560 0.00093 0.00000 0.00363 0.00380 1.89940 A30 1.83766 -0.00025 0.00000 0.00140 0.00125 1.83890 A31 2.08658 -0.00009 0.00000 -0.00563 -0.00589 2.08069 A32 2.14885 0.00050 0.00000 0.01459 0.01410 2.16295 A33 2.03723 -0.00056 0.00000 -0.01542 -0.01561 2.02162 A34 2.11695 0.00073 0.00000 -0.01556 -0.01599 2.10096 A35 2.10368 -0.00010 0.00000 0.00915 0.00916 2.11284 A36 2.05658 -0.00058 0.00000 0.00349 0.00352 2.06009 A37 2.12001 -0.00044 0.00000 -0.00918 -0.00974 2.11028 A38 2.06367 0.00074 0.00000 0.01718 0.01701 2.08068 A39 2.07535 -0.00003 0.00000 0.00141 0.00124 2.07659 A40 2.11356 -0.00053 0.00000 0.00920 0.00913 2.12269 A41 2.06778 0.00011 0.00000 -0.00363 -0.00378 2.06400 A42 2.07301 0.00057 0.00000 0.00102 0.00088 2.07389 D1 -0.70578 0.00038 0.00000 -0.03005 -0.03016 -0.73594 D2 -2.87224 0.00026 0.00000 -0.00069 -0.00075 -2.87299 D3 1.41066 0.00019 0.00000 -0.00129 -0.00133 1.40933 D4 1.42491 0.00053 0.00000 -0.00312 -0.00331 1.42161 D5 -0.74156 0.00041 0.00000 0.02624 0.02611 -0.71545 D6 -2.74184 0.00033 0.00000 0.02564 0.02553 -2.71632 D7 -2.85793 0.00045 0.00000 -0.01615 -0.01615 -2.87408 D8 1.25879 0.00033 0.00000 0.01321 0.01326 1.27205 D9 -0.74150 0.00025 0.00000 0.01261 0.01268 -0.72882 D10 -0.43177 0.00105 0.00000 0.07307 0.07305 -0.35871 D11 1.72340 0.00012 0.00000 0.06969 0.06962 1.79302 D12 -2.56744 0.00043 0.00000 0.07609 0.07618 -2.49126 D13 -2.57173 0.00062 0.00000 0.05394 0.05381 -2.51791 D14 -0.41656 -0.00030 0.00000 0.05056 0.05039 -0.36618 D15 1.57578 0.00000 0.00000 0.05696 0.05695 1.63273 D16 1.70998 0.00073 0.00000 0.06404 0.06386 1.77384 D17 -2.41804 -0.00020 0.00000 0.06066 0.06043 -2.35761 D18 -0.42570 0.00011 0.00000 0.06706 0.06700 -0.35870 D19 3.03594 -0.00044 0.00000 -0.04478 -0.04479 2.99115 D20 -0.61560 0.00095 0.00000 -0.00285 -0.00298 -0.61858 D21 -1.08985 -0.00058 0.00000 -0.07442 -0.07441 -1.16426 D22 1.54179 0.00081 0.00000 -0.03249 -0.03260 1.50919 D23 0.92213 -0.00091 0.00000 -0.07367 -0.07368 0.84845 D24 -2.72941 0.00048 0.00000 -0.03175 -0.03188 -2.76129 D25 0.34977 0.00024 0.00000 -0.04351 -0.04347 0.30629 D26 -2.63119 0.00139 0.00000 0.00692 0.00694 -2.62425 D27 -2.26754 -0.00118 0.00000 -0.08223 -0.08253 -2.35007 D28 1.03469 -0.00002 0.00000 -0.03180 -0.03212 1.00257 D29 -2.89230 -0.00186 0.00000 -0.06661 -0.06603 -2.95833 D30 1.27216 -0.00099 0.00000 -0.06469 -0.06434 1.20782 D31 -0.75564 -0.00113 0.00000 -0.06738 -0.06708 -0.82271 D32 0.72840 -0.00095 0.00000 -0.02035 -0.02034 0.70806 D33 -1.39033 -0.00007 0.00000 -0.01843 -0.01864 -1.40897 D34 2.86506 -0.00021 0.00000 -0.02112 -0.02138 2.84368 D35 2.77088 0.00128 0.00000 0.03116 0.03093 2.80181 D36 -0.25090 0.00088 0.00000 0.06005 0.06008 -0.19081 D37 -0.85536 0.00000 0.00000 -0.01986 -0.02011 -0.87547 D38 2.40605 -0.00039 0.00000 0.00902 0.00905 2.41510 D39 1.25643 -0.00033 0.00000 -0.05858 -0.05888 1.19755 D40 -0.89793 0.00032 0.00000 -0.05891 -0.05908 -0.95701 D41 -2.89247 0.00016 0.00000 -0.06262 -0.06292 -2.95539 D42 -2.90152 -0.00075 0.00000 -0.06471 -0.06479 -2.96630 D43 1.22731 -0.00010 0.00000 -0.06504 -0.06499 1.16233 D44 -0.76723 -0.00026 0.00000 -0.06874 -0.06883 -0.83606 D45 -0.88595 -0.00053 0.00000 -0.05924 -0.05927 -0.94522 D46 -3.04030 0.00012 0.00000 -0.05957 -0.05947 -3.09977 D47 1.24834 -0.00004 0.00000 -0.06328 -0.06332 1.18502 D48 0.69676 -0.00172 0.00000 -0.01604 -0.01602 0.68074 D49 -2.70362 -0.00096 0.00000 0.01307 0.01319 -2.69043 D50 -2.28842 -0.00064 0.00000 0.03232 0.03212 -2.25630 D51 0.59439 0.00013 0.00000 0.06144 0.06133 0.65572 D52 -0.70902 0.00041 0.00000 0.00499 0.00528 -0.70374 D53 2.66950 -0.00089 0.00000 -0.04072 -0.04065 2.62885 D54 2.31588 0.00083 0.00000 -0.02272 -0.02258 2.29330 D55 -0.58878 -0.00047 0.00000 -0.06843 -0.06851 -0.65729 D56 -0.05555 -0.00087 0.00000 0.02126 0.02151 -0.03404 D57 -2.93760 -0.00157 0.00000 -0.00727 -0.00720 -2.94480 D58 2.84757 0.00054 0.00000 0.06933 0.06942 2.91699 D59 -0.03448 -0.00016 0.00000 0.04080 0.04072 0.00623 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.155632 0.001800 NO RMS Displacement 0.047451 0.001200 NO Predicted change in Energy=-7.627007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247922 1.447060 0.227858 2 6 0 -2.583714 0.833502 -0.219890 3 6 0 -3.761704 1.270429 0.605577 4 6 0 -3.728633 3.347468 0.673673 5 6 0 -2.426658 3.749537 0.037297 6 6 0 -1.252268 2.940214 0.604646 7 1 0 -5.218804 0.145502 -0.505876 8 1 0 -0.858199 0.866291 1.087371 9 1 0 -2.494923 -0.273692 -0.185857 10 6 0 -5.061945 0.946289 0.220168 11 6 0 -4.938598 3.797542 0.155518 12 1 0 -2.246092 4.831484 0.207815 13 1 0 -1.239701 3.042439 1.707721 14 6 0 -6.141082 3.126862 0.465086 15 6 0 -6.191985 1.739448 0.514825 16 1 0 -4.969380 4.580102 -0.599550 17 1 0 -7.072628 3.690212 0.489995 18 1 0 -7.164917 1.250864 0.571614 19 1 0 -3.681659 3.163141 1.754523 20 1 0 -3.550525 1.417488 1.668780 21 1 0 -2.763519 1.084153 -1.286423 22 1 0 -0.513475 1.293880 -0.589416 23 1 0 -0.303436 3.394960 0.256856 24 1 0 -2.475446 3.620059 -1.062158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536644 0.000000 3 C 2.548130 1.503316 0.000000 4 C 3.156616 2.903328 2.078419 0.000000 5 C 2.593671 2.931564 2.872502 1.503919 0.000000 6 C 1.539966 2.625041 3.014208 2.510578 1.534953 7 H 4.242679 2.738399 2.150332 3.723511 4.591317 8 H 1.108125 2.165043 2.970823 3.816644 3.446132 9 H 2.164986 1.111271 2.148350 3.920923 4.029992 10 C 3.846766 2.519524 1.394358 2.783711 3.851802 11 C 4.376195 3.804200 2.823816 1.391067 2.515179 12 H 3.528607 4.034944 3.890554 2.148780 1.110085 13 H 2.176074 3.225130 3.273415 2.712394 2.167758 14 C 5.178902 4.287605 3.021179 2.431479 3.790472 15 C 4.961008 3.792118 2.476789 2.946026 4.294902 16 H 4.934552 4.457864 3.723540 2.163316 2.749699 17 H 6.247211 5.367967 4.102552 3.366528 4.668350 18 H 5.930219 4.667771 3.403439 4.026688 5.383304 19 H 3.346448 3.245151 2.215591 1.097461 2.206299 20 H 2.716452 2.200645 1.093903 2.178711 3.059946 21 H 2.172967 1.110246 2.147261 3.145793 2.994993 22 H 1.109421 2.152763 3.461148 4.018689 3.175420 23 H 2.164996 3.462372 4.073678 3.450792 2.163793 24 H 2.809426 2.913080 3.155401 2.158215 1.108127 6 7 8 9 10 6 C 0.000000 7 H 4.977658 0.000000 8 H 2.165518 4.698174 0.000000 9 H 3.535291 2.774466 2.366334 0.000000 10 C 4.317082 1.092248 4.293008 2.871030 0.000000 11 C 3.811267 3.722009 5.109817 4.760570 2.854651 12 H 2.173031 5.595069 4.292158 5.126375 4.798325 13 H 1.107873 5.396806 2.294777 4.019696 4.606106 14 C 4.894366 3.268313 5.779816 5.028118 2.445285 15 C 5.084359 2.128280 5.435024 4.267547 1.411706 16 H 4.237480 4.442597 5.791364 5.463826 3.726271 17 H 5.869602 4.122304 6.852044 6.093003 3.412442 18 H 6.149342 2.483982 6.339447 4.970601 2.153781 19 H 2.697008 4.071654 3.700343 4.121315 3.028839 20 H 2.955175 3.021627 2.808998 2.722878 2.145903 21 H 3.050407 2.742032 3.051656 1.768370 2.751651 22 H 2.163797 4.844158 1.764450 2.558570 4.633015 23 H 1.108167 5.941513 2.718766 4.296234 5.351705 24 H 2.176370 4.461839 3.849571 3.991188 3.934893 11 12 13 14 15 11 C 0.000000 12 H 2.884677 0.000000 13 H 4.081832 2.542287 0.000000 14 C 1.411245 4.259446 5.057155 0.000000 15 C 2.436356 5.022452 5.257938 1.389238 0.000000 16 H 1.087876 2.851548 4.647409 2.149010 3.287235 17 H 2.162748 4.967653 5.993789 1.088926 2.140474 18 H 3.408108 6.094919 6.293542 2.139849 1.090200 19 H 2.130535 2.690079 2.445387 2.777180 3.140938 20 H 3.143464 3.935903 2.825224 3.328937 2.900445 21 H 3.764657 4.067305 3.888677 4.318376 3.927885 22 H 5.138576 4.018978 2.976862 6.011802 5.802013 23 H 4.653715 2.416592 1.762349 5.847508 6.122277 24 H 2.753426 1.770024 3.087546 4.001576 4.453789 16 17 18 19 20 16 H 0.000000 17 H 2.530348 0.000000 18 H 4.156421 2.442457 0.000000 19 H 3.034413 3.657254 4.145982 0.000000 20 H 4.142535 4.354310 3.780922 1.752670 0.000000 21 H 4.190379 5.340002 4.780418 3.796383 3.076315 22 H 5.536646 7.066118 6.752150 4.361832 3.786609 23 H 4.889685 6.779637 7.195564 3.702585 4.055553 24 H 2.712083 4.852647 5.502130 3.097969 3.669487 21 22 23 24 21 H 0.000000 22 H 2.364848 0.000000 23 H 3.711273 2.274826 0.000000 24 H 2.562050 3.079598 2.551096 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423905 -0.744974 0.022890 2 6 0 1.134387 -1.450972 -0.424307 3 6 0 -0.087299 -1.032710 0.345432 4 6 0 -0.162157 1.043855 0.299660 5 6 0 1.135146 1.478892 -0.324458 6 6 0 2.332717 0.763991 0.316495 7 1 0 -1.453005 -2.290685 -0.739129 8 1 0 2.818200 -1.257434 0.922810 9 1 0 1.278534 -2.548547 -0.326986 10 6 0 -1.357857 -1.444889 -0.054600 11 6 0 -1.378315 1.401300 -0.273279 12 1 0 1.255381 2.576425 -0.209332 13 1 0 2.308754 0.925901 1.412211 14 6 0 -2.553324 0.686060 0.041996 15 6 0 -2.534785 -0.697429 0.166885 16 1 0 -1.427537 2.139432 -1.070909 17 1 0 -3.512722 1.200274 0.011980 18 1 0 -3.482750 -1.232634 0.225667 19 1 0 -0.136526 0.920634 1.389880 20 1 0 0.085855 -0.817814 1.403951 21 1 0 0.972362 -1.267815 -1.507289 22 1 0 3.188100 -0.903127 -0.765658 23 1 0 3.266604 1.248542 -0.031499 24 1 0 1.124237 1.288100 -1.415982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183797 1.1038718 0.8115532 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7658908390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001162 -0.000130 -0.000098 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877000344515E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0025 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 0.001259410 -0.000158364 -0.000380488 2 6 -0.000790367 -0.000765124 0.000122348 3 6 -0.002551808 0.002023747 0.000128327 4 6 0.000621391 0.004869325 -0.002014787 5 6 0.001013682 -0.001059299 0.000677465 6 6 -0.000661752 -0.000566725 -0.000525960 7 1 0.000073261 -0.001259444 0.000913500 8 1 -0.000025536 0.000469062 0.000365068 9 1 -0.000154414 -0.000010202 -0.000563433 10 6 0.001849035 0.001529073 -0.002489379 11 6 -0.000433194 -0.003197517 0.002514894 12 1 0.000087858 0.000032102 -0.000306534 13 1 -0.000235721 -0.000309489 0.000018805 14 6 -0.000438711 -0.002918915 0.000245673 15 6 0.001394951 0.001383287 0.000865775 16 1 -0.000084348 0.000810772 0.000626150 17 1 0.000035453 0.000077648 -0.001225978 18 1 -0.000090258 0.000129986 -0.000017272 19 1 -0.000084933 0.000046833 -0.000338125 20 1 -0.000287876 -0.001073834 0.000969605 21 1 -0.000268121 0.000490919 0.000324853 22 1 -0.000127953 -0.000451243 0.000052487 23 1 0.000036752 0.000019869 0.000181121 24 1 -0.000136800 -0.000112466 -0.000144115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004869325 RMS 0.001157541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003454404 RMS 0.000748237 Search for a saddle point. Step number 9 out of a maximum of 135 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 --- -0.05353 -0.00083 0.00348 0.00577 0.01027 Eigenvalues --- 0.01501 0.01642 0.01983 0.02074 0.02508 Eigenvalues --- 0.02594 0.02695 0.02825 0.02891 0.03028 Eigenvalues --- 0.03317 0.03380 0.03685 0.04205 0.04900 Eigenvalues --- 0.05666 0.06990 0.07424 0.07519 0.07790 Eigenvalues --- 0.08198 0.08885 0.09052 0.09486 0.10370 Eigenvalues --- 0.10842 0.11014 0.11058 0.11240 0.11533 Eigenvalues --- 0.11731 0.12420 0.14542 0.14908 0.16079 Eigenvalues --- 0.19220 0.21276 0.25068 0.25218 0.25331 Eigenvalues --- 0.25337 0.25404 0.25478 0.26446 0.26721 Eigenvalues --- 0.27112 0.27200 0.27386 0.27499 0.27750 Eigenvalues --- 0.29658 0.33522 0.35608 0.38961 0.40243 Eigenvalues --- 0.41157 0.44291 0.46934 0.48015 0.73597 Eigenvalues --- 0.74423 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D21 D23 1 -0.36112 -0.31568 -0.22973 -0.20893 -0.20534 D38 D50 A16 D54 A13 1 0.18304 0.17894 0.17713 -0.17415 0.17051 RFO step: Lambda0=2.810415761D-06 Lambda=-1.02366079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11083739 RMS(Int)= 0.00515950 Iteration 2 RMS(Cart)= 0.00735053 RMS(Int)= 0.00113127 Iteration 3 RMS(Cart)= 0.00001855 RMS(Int)= 0.00113120 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90384 0.00055 0.00000 -0.00302 -0.00335 2.90049 R2 2.91011 -0.00005 0.00000 0.00238 0.00190 2.91201 R3 2.09405 0.00003 0.00000 0.00021 0.00021 2.09426 R4 2.09650 -0.00006 0.00000 -0.00062 -0.00062 2.09589 R5 2.84085 0.00012 0.00000 0.00213 0.00218 2.84303 R6 2.10000 -0.00002 0.00000 0.00121 0.00121 2.10121 R7 2.09806 -0.00016 0.00000 -0.00282 -0.00282 2.09525 R8 2.63496 -0.00273 0.00000 0.00284 0.00258 2.63754 R9 2.06718 0.00074 0.00000 0.00577 0.00577 2.07295 R10 2.84200 -0.00039 0.00000 -0.00714 -0.00693 2.83507 R11 2.62873 -0.00084 0.00000 0.00139 0.00139 2.63013 R12 2.07390 -0.00034 0.00000 0.00368 0.00368 2.07758 R13 2.90064 0.00012 0.00000 -0.00218 -0.00228 2.89836 R14 2.09776 0.00000 0.00000 -0.00080 -0.00080 2.09696 R15 2.09406 0.00016 0.00000 0.00432 0.00432 2.09837 R16 2.09358 -0.00001 0.00000 -0.00041 -0.00041 2.09317 R17 2.09413 -0.00002 0.00000 0.00214 0.00214 2.09627 R18 2.06405 0.00031 0.00000 -0.00097 -0.00097 2.06308 R19 2.66774 -0.00132 0.00000 -0.00481 -0.00467 2.66307 R20 2.66687 0.00030 0.00000 0.00035 0.00070 2.66756 R21 2.05579 0.00015 0.00000 0.00509 0.00509 2.06088 R22 2.62528 -0.00239 0.00000 -0.00579 -0.00531 2.61997 R23 2.05777 -0.00002 0.00000 0.00380 0.00380 2.06157 R24 2.06018 0.00002 0.00000 0.00139 0.00139 2.06156 A1 2.04428 -0.00037 0.00000 -0.00613 -0.01146 2.03282 A2 1.89913 0.00001 0.00000 0.00113 0.00282 1.90196 A3 1.88147 0.00025 0.00000 0.00170 0.00325 1.88472 A4 1.89587 0.00012 0.00000 -0.00076 0.00067 1.89655 A5 1.89229 0.00004 0.00000 0.00486 0.00665 1.89894 A6 1.84025 -0.00002 0.00000 -0.00023 -0.00100 1.83925 A7 1.98791 0.00071 0.00000 -0.01005 -0.01325 1.97466 A8 1.89593 0.00005 0.00000 -0.00056 0.00090 1.89683 A9 1.90768 -0.00020 0.00000 0.00805 0.00834 1.91602 A10 1.91279 -0.00056 0.00000 -0.00726 -0.00618 1.90661 A11 1.91236 -0.00011 0.00000 0.00856 0.00942 1.92178 A12 1.84138 0.00007 0.00000 0.00212 0.00172 1.84310 A13 2.10757 -0.00184 0.00000 -0.01257 -0.01065 2.09692 A14 2.00588 0.00103 0.00000 0.00937 0.00782 2.01370 A15 2.07136 0.00025 0.00000 -0.01835 -0.01933 2.05203 A16 2.10470 0.00345 0.00000 0.05033 0.05197 2.15668 A17 2.00930 -0.00096 0.00000 -0.00822 -0.00934 1.99996 A18 2.04701 -0.00158 0.00000 -0.02175 -0.02276 2.02425 A19 1.94443 -0.00027 0.00000 0.00092 -0.00155 1.94287 A20 1.91388 0.00027 0.00000 0.00456 0.00554 1.91942 A21 1.92888 -0.00010 0.00000 -0.00929 -0.00886 1.92002 A22 1.90993 0.00039 0.00000 0.01196 0.01322 1.92315 A23 1.91644 -0.00018 0.00000 -0.00597 -0.00592 1.91052 A24 1.84777 -0.00010 0.00000 -0.00207 -0.00236 1.84542 A25 2.00750 0.00035 0.00000 0.02041 0.01561 2.02312 A26 1.91033 -0.00038 0.00000 -0.00489 -0.00377 1.90656 A27 1.89513 0.00003 0.00000 -0.00708 -0.00531 1.88982 A28 1.90503 0.00030 0.00000 0.00045 0.00185 1.90688 A29 1.89940 -0.00041 0.00000 -0.01272 -0.01120 1.88820 A30 1.83890 0.00010 0.00000 0.00226 0.00153 1.84043 A31 2.08069 0.00029 0.00000 0.01334 0.01445 2.09514 A32 2.16295 -0.00109 0.00000 -0.02826 -0.03102 2.13193 A33 2.02162 0.00100 0.00000 0.02029 0.02147 2.04309 A34 2.10096 0.00210 0.00000 0.02535 0.02319 2.12415 A35 2.11284 -0.00108 0.00000 -0.00718 -0.00616 2.10667 A36 2.06009 -0.00108 0.00000 -0.01797 -0.01691 2.04318 A37 2.11028 0.00048 0.00000 0.01254 0.01085 2.12113 A38 2.08068 -0.00061 0.00000 -0.01231 -0.01152 2.06917 A39 2.07659 0.00003 0.00000 -0.00230 -0.00143 2.07516 A40 2.12269 0.00006 0.00000 -0.00551 -0.00741 2.11528 A41 2.06400 0.00012 0.00000 0.00573 0.00664 2.07064 A42 2.07389 -0.00018 0.00000 0.00002 0.00105 2.07494 D1 -0.73594 -0.00058 0.00000 -0.14079 -0.13999 -0.87592 D2 -2.87299 -0.00038 0.00000 -0.12417 -0.12385 -2.99684 D3 1.40933 -0.00037 0.00000 -0.13066 -0.13085 1.27847 D4 1.42161 -0.00068 0.00000 -0.14545 -0.14526 1.27635 D5 -0.71545 -0.00048 0.00000 -0.12883 -0.12912 -0.84456 D6 -2.71632 -0.00047 0.00000 -0.13532 -0.13612 -2.85244 D7 -2.87408 -0.00057 0.00000 -0.14429 -0.14332 -3.01740 D8 1.27205 -0.00037 0.00000 -0.12766 -0.12718 1.14487 D9 -0.72882 -0.00036 0.00000 -0.13416 -0.13419 -0.86301 D10 -0.35871 -0.00062 0.00000 0.16925 0.16945 -0.18926 D11 1.79302 -0.00028 0.00000 0.18085 0.18041 1.97343 D12 -2.49126 -0.00035 0.00000 0.17710 0.17738 -2.31387 D13 -2.51791 -0.00046 0.00000 0.17293 0.17359 -2.34433 D14 -0.36618 -0.00012 0.00000 0.18454 0.18454 -0.18164 D15 1.63273 -0.00019 0.00000 0.18079 0.18151 1.81424 D16 1.77384 -0.00052 0.00000 0.17108 0.17095 1.94480 D17 -2.35761 -0.00018 0.00000 0.18269 0.18190 -2.17570 D18 -0.35870 -0.00025 0.00000 0.17894 0.17888 -0.17982 D19 2.99115 0.00063 0.00000 0.00138 -0.00039 2.99076 D20 -0.61858 -0.00051 0.00000 -0.05119 -0.05212 -0.67070 D21 -1.16426 0.00077 0.00000 -0.01175 -0.01276 -1.17702 D22 1.50919 -0.00037 0.00000 -0.06431 -0.06449 1.44470 D23 0.84845 0.00048 0.00000 -0.00847 -0.00890 0.83954 D24 -2.76129 -0.00066 0.00000 -0.06103 -0.06063 -2.82192 D25 0.30629 0.00016 0.00000 -0.07354 -0.07301 0.23328 D26 -2.62425 -0.00115 0.00000 -0.10741 -0.10616 -2.73041 D27 -2.35007 0.00117 0.00000 -0.02632 -0.02731 -2.37737 D28 1.00257 -0.00015 0.00000 -0.06019 -0.06046 0.94211 D29 -2.95833 0.00122 0.00000 -0.06482 -0.06302 -3.02135 D30 1.20782 0.00072 0.00000 -0.08356 -0.08250 1.12532 D31 -0.82271 0.00073 0.00000 -0.07833 -0.07772 -0.90044 D32 0.70806 -0.00005 0.00000 -0.09746 -0.09682 0.61124 D33 -1.40897 -0.00055 0.00000 -0.11620 -0.11630 -1.52527 D34 2.84368 -0.00053 0.00000 -0.11097 -0.11153 2.73216 D35 2.80181 -0.00201 0.00000 -0.08968 -0.09043 2.71138 D36 -0.19081 -0.00152 0.00000 -0.08978 -0.08994 -0.28075 D37 -0.87547 -0.00049 0.00000 -0.05185 -0.05193 -0.92740 D38 2.41510 0.00000 0.00000 -0.05195 -0.05144 2.36366 D39 1.19755 -0.00029 0.00000 -0.04850 -0.04951 1.14804 D40 -0.95701 -0.00027 0.00000 -0.05719 -0.05748 -1.01448 D41 -2.95539 -0.00032 0.00000 -0.05328 -0.05427 -3.00967 D42 -2.96630 0.00014 0.00000 -0.03409 -0.03449 -3.00080 D43 1.16233 0.00016 0.00000 -0.04278 -0.04246 1.11987 D44 -0.83606 0.00011 0.00000 -0.03887 -0.03926 -0.87532 D45 -0.94522 0.00014 0.00000 -0.03314 -0.03318 -0.97840 D46 -3.09977 0.00016 0.00000 -0.04183 -0.04115 -3.14092 D47 1.18502 0.00011 0.00000 -0.03791 -0.03794 1.14708 D48 0.68074 0.00057 0.00000 0.02920 0.02824 0.70898 D49 -2.69043 0.00056 0.00000 0.03043 0.02983 -2.66060 D50 -2.25630 -0.00064 0.00000 -0.00311 -0.00344 -2.25974 D51 0.65572 -0.00065 0.00000 -0.00188 -0.00186 0.65386 D52 -0.70374 0.00041 0.00000 -0.02209 -0.02119 -0.72493 D53 2.62885 0.00098 0.00000 -0.00922 -0.00871 2.62014 D54 2.29330 -0.00008 0.00000 -0.02123 -0.02092 2.27238 D55 -0.65729 0.00049 0.00000 -0.00837 -0.00845 -0.66574 D56 -0.03404 0.00032 0.00000 0.05555 0.05553 0.02149 D57 -2.94480 0.00030 0.00000 0.05359 0.05323 -2.89157 D58 2.91699 -0.00031 0.00000 0.04163 0.04194 2.95893 D59 0.00623 -0.00034 0.00000 0.03967 0.03964 0.04588 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.398032 0.001800 NO RMS Displacement 0.111002 0.001200 NO Predicted change in Energy=-8.143027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257913 1.434060 0.326055 2 6 0 -2.566241 0.837613 -0.210938 3 6 0 -3.777917 1.273716 0.566929 4 6 0 -3.707447 3.369602 0.665691 5 6 0 -2.428433 3.735713 -0.027741 6 6 0 -1.238878 2.958598 0.549699 7 1 0 -5.187483 0.234219 -0.697280 8 1 0 -0.997830 0.932473 1.279443 9 1 0 -2.490937 -0.271332 -0.180605 10 6 0 -5.057471 0.967297 0.101205 11 6 0 -4.960268 3.816181 0.255667 12 1 0 -2.250193 4.827651 0.057417 13 1 0 -1.158097 3.167352 1.634502 14 6 0 -6.138790 3.101042 0.559508 15 6 0 -6.190557 1.718301 0.472761 16 1 0 -5.054012 4.658616 -0.430521 17 1 0 -7.069730 3.656955 0.679720 18 1 0 -7.163877 1.225685 0.483395 19 1 0 -3.600586 3.153155 1.738272 20 1 0 -3.637395 1.350283 1.652150 21 1 0 -2.686174 1.099178 -1.281704 22 1 0 -0.444626 1.166003 -0.378787 23 1 0 -0.309308 3.364542 0.100640 24 1 0 -2.513052 3.528332 -1.115328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534873 0.000000 3 C 2.536563 1.504467 0.000000 4 C 3.140365 2.912353 2.099395 0.000000 5 C 2.606318 2.907153 2.869873 1.500254 0.000000 6 C 1.540972 2.615156 3.047268 2.505236 1.533748 7 H 4.234189 2.733409 2.160013 3.725430 4.507893 8 H 1.108233 2.165674 2.890156 3.695715 3.407860 9 H 2.164583 1.111912 2.145296 3.930968 4.010447 10 C 3.834719 2.514056 1.395726 2.812878 3.820026 11 C 4.403055 3.849799 2.821164 1.391802 2.548919 12 H 3.545877 4.011521 3.901794 2.149301 1.109662 13 H 2.174005 3.288800 3.404266 2.734718 2.167911 14 C 5.162973 4.298814 2.985447 2.448433 3.809779 15 C 4.943004 3.791928 2.455067 2.988286 4.298142 16 H 5.037910 4.564787 3.752449 2.162516 2.812054 17 H 6.232460 5.387335 4.065537 3.374569 4.695566 18 H 5.911733 4.665935 3.387331 4.071427 5.383858 19 H 3.230753 3.198597 2.221662 1.099408 2.198208 20 H 2.725341 2.209366 1.096957 2.248478 3.158148 21 H 2.176457 1.108756 2.154022 3.160723 2.930899 22 H 1.109095 2.153431 3.466527 4.073424 3.265292 23 H 2.162735 3.402381 4.076791 3.444801 2.155212 24 H 2.835301 2.839141 3.084342 2.150304 1.110411 6 7 8 9 10 6 C 0.000000 7 H 4.956680 0.000000 8 H 2.166983 4.684889 0.000000 9 H 3.540261 2.791754 2.410447 0.000000 10 C 4.329905 1.091735 4.227309 2.863689 0.000000 11 C 3.830228 3.713514 5.006476 4.795382 2.854724 12 H 2.181388 5.504258 4.270148 5.110209 4.773370 13 H 1.107656 5.502403 2.268576 4.110429 4.732480 14 C 4.901991 3.271571 5.625874 5.022698 2.435602 15 C 5.105230 2.139545 5.313442 4.251201 1.409235 16 H 4.290237 4.434441 5.767211 5.562031 3.729421 17 H 5.873963 4.141752 6.682098 6.094009 3.408538 18 H 6.173572 2.506617 6.224130 4.951598 2.156334 19 H 2.651080 4.119508 3.451998 4.079279 3.095235 20 H 3.091109 3.027903 2.698292 2.702405 2.137458 21 H 2.984316 2.710397 3.072095 1.768851 2.748251 22 H 2.169405 4.844002 1.763603 2.508506 4.642006 23 H 1.109299 5.850828 2.789014 4.249492 5.319007 24 H 2.172655 4.263628 3.843086 3.913009 3.809583 11 12 13 14 15 11 C 0.000000 12 H 2.899463 0.000000 13 H 4.096178 2.537018 0.000000 14 C 1.411614 4.284210 5.095813 0.000000 15 C 2.441687 5.036570 5.364238 1.386426 0.000000 16 H 1.090568 2.850975 4.654712 2.140780 3.279192 17 H 2.157545 4.998573 6.008222 1.090936 2.138728 18 H 3.408580 6.107364 6.415957 2.138588 1.090933 19 H 2.118125 2.729977 2.444734 2.799049 3.219980 20 H 3.127428 4.069347 3.073918 3.242838 2.836377 21 H 3.862269 3.985578 3.888010 4.395233 3.967639 22 H 5.274182 4.105850 2.927075 6.086729 5.834885 23 H 4.675408 2.430964 1.764103 5.853447 6.118633 24 H 2.819815 1.769931 3.086710 4.016669 4.395711 16 17 18 19 20 16 H 0.000000 17 H 2.509797 0.000000 18 H 4.131801 2.441000 0.000000 19 H 3.013722 3.661872 4.241096 0.000000 20 H 4.158051 4.248209 3.717202 1.805302 0.000000 21 H 4.358987 5.441045 4.814707 3.765000 3.094411 22 H 5.783378 7.156625 6.774604 4.288449 3.788461 23 H 4.946612 6.791476 7.190711 3.682260 4.188148 24 H 2.864085 4.899190 5.430310 3.076772 3.696888 21 22 23 24 21 H 0.000000 22 H 2.417491 0.000000 23 H 3.562617 2.254270 0.000000 24 H 2.440991 3.225132 2.522279 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.410695 -0.752435 0.139690 2 6 0 1.151297 -1.452563 -0.389056 3 6 0 -0.104107 -1.028461 0.323348 4 6 0 -0.143079 1.070047 0.276399 5 6 0 1.136280 1.454500 -0.406388 6 6 0 2.345547 0.782756 0.256046 7 1 0 -1.419906 -2.225345 -0.902132 8 1 0 2.666674 -1.172824 1.132629 9 1 0 1.281790 -2.551276 -0.278831 10 6 0 -1.351667 -1.433231 -0.153944 11 6 0 -1.403845 1.420682 -0.197562 12 1 0 1.256226 2.557584 -0.393431 13 1 0 2.382500 1.069624 1.325272 14 6 0 -2.553298 0.667007 0.123977 15 6 0 -2.532194 -0.719227 0.133280 16 1 0 -1.519216 2.207790 -0.943544 17 1 0 -3.514470 1.180019 0.179723 18 1 0 -3.479146 -1.260572 0.152323 19 1 0 -0.058153 0.933848 1.364028 20 1 0 -0.000826 -0.870104 1.403890 21 1 0 1.050978 -1.271979 -1.478398 22 1 0 3.257658 -1.025102 -0.522428 23 1 0 3.266599 1.205283 -0.195263 24 1 0 1.095511 1.168606 -1.478589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4150880 1.1017711 0.8094030 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5938936987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003452 0.000442 -0.000438 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878462758472E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0025 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 0.000227112 0.000309367 -0.000224666 2 6 -0.000742845 -0.000222315 0.001794948 3 6 -0.005569460 -0.004987484 -0.001727360 4 6 -0.004399792 -0.000006837 0.003478147 5 6 -0.002677835 0.000049728 -0.001869032 6 6 0.002555726 0.000800847 -0.001258576 7 1 0.000058053 -0.000272269 0.001148520 8 1 -0.000209129 0.000237258 0.000114051 9 1 -0.000014717 0.000104597 -0.000766346 10 6 0.007753107 0.001024735 0.000604666 11 6 0.005570339 -0.000152986 -0.000633372 12 1 0.000851521 -0.000327528 0.000116852 13 1 -0.000319091 -0.000143868 0.000045052 14 6 -0.002748111 -0.001054657 0.001270258 15 6 -0.002055854 0.002826528 -0.000209215 16 1 0.000625581 -0.000373728 0.000200368 17 1 0.000182905 -0.000160953 -0.001264030 18 1 0.000378066 0.000169755 0.000489950 19 1 0.000336647 -0.001827631 -0.000743882 20 1 0.000536478 0.002485720 -0.001640348 21 1 -0.000160190 0.000684975 0.000151196 22 1 -0.000103915 0.000026275 0.000169660 23 1 0.000173409 0.000200440 0.000635354 24 1 -0.000248007 0.000610030 0.000117806 ------------------------------------------------------------------- Cartesian Forces: Max 0.007753107 RMS 0.001862113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005981641 RMS 0.001121460 Search for a saddle point. Step number 10 out of a maximum of 135 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 --- -0.05336 -0.00132 0.00404 0.00627 0.01036 Eigenvalues --- 0.01491 0.01664 0.01979 0.02074 0.02512 Eigenvalues --- 0.02584 0.02718 0.02822 0.02894 0.03027 Eigenvalues --- 0.03317 0.03380 0.03682 0.04238 0.04911 Eigenvalues --- 0.05665 0.06994 0.07428 0.07556 0.07790 Eigenvalues --- 0.08216 0.08839 0.09069 0.09487 0.10386 Eigenvalues --- 0.10872 0.11026 0.11064 0.11264 0.11517 Eigenvalues --- 0.11691 0.12363 0.14461 0.14857 0.16065 Eigenvalues --- 0.19061 0.21179 0.25028 0.25210 0.25330 Eigenvalues --- 0.25335 0.25398 0.25471 0.26434 0.26711 Eigenvalues --- 0.27104 0.27171 0.27372 0.27494 0.27748 Eigenvalues --- 0.29527 0.33474 0.35564 0.38873 0.40041 Eigenvalues --- 0.41183 0.44203 0.46865 0.48067 0.73436 Eigenvalues --- 0.74289 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D21 D23 1 0.35372 0.30901 0.23181 0.20734 0.20396 D38 D50 A16 A13 D54 1 -0.18827 -0.18371 -0.17690 -0.17653 0.16806 RFO step: Lambda0=1.421727929D-05 Lambda=-2.32924492D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06335039 RMS(Int)= 0.00250707 Iteration 2 RMS(Cart)= 0.00303608 RMS(Int)= 0.00075441 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00075441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90049 0.00058 0.00000 -0.00144 -0.00165 2.89884 R2 2.91201 -0.00060 0.00000 0.00446 0.00400 2.91602 R3 2.09426 -0.00006 0.00000 0.00209 0.00209 2.09635 R4 2.09589 -0.00019 0.00000 -0.00324 -0.00324 2.09265 R5 2.84303 -0.00081 0.00000 0.00135 0.00157 2.84461 R6 2.10121 -0.00013 0.00000 -0.00394 -0.00394 2.09727 R7 2.09525 0.00003 0.00000 0.00488 0.00488 2.10013 R8 2.63754 -0.00598 0.00000 -0.03716 -0.03729 2.60025 R9 2.07295 -0.00138 0.00000 -0.00004 -0.00004 2.07291 R10 2.83507 0.00091 0.00000 0.01533 0.01535 2.85042 R11 2.63013 -0.00387 0.00000 -0.01039 -0.01052 2.61961 R12 2.07758 -0.00033 0.00000 -0.00318 -0.00318 2.07440 R13 2.89836 0.00036 0.00000 0.00486 0.00467 2.90304 R14 2.09696 -0.00018 0.00000 -0.00084 -0.00084 2.09612 R15 2.09837 -0.00021 0.00000 -0.00152 -0.00152 2.09685 R16 2.09317 -0.00001 0.00000 0.00269 0.00269 2.09585 R17 2.09627 -0.00004 0.00000 -0.00357 -0.00357 2.09270 R18 2.06308 -0.00066 0.00000 -0.00117 -0.00117 2.06191 R19 2.66307 0.00290 0.00000 0.01565 0.01595 2.67902 R20 2.66756 0.00099 0.00000 0.01364 0.01380 2.68137 R21 2.06088 -0.00047 0.00000 -0.00145 -0.00145 2.05943 R22 2.61997 -0.00181 0.00000 -0.01206 -0.01160 2.60836 R23 2.06157 -0.00038 0.00000 -0.00341 -0.00341 2.05816 R24 2.06156 -0.00041 0.00000 -0.00147 -0.00147 2.06009 A1 2.03282 -0.00018 0.00000 -0.00101 -0.00417 2.02865 A2 1.90196 0.00031 0.00000 -0.00406 -0.00338 1.89858 A3 1.88472 -0.00014 0.00000 0.00460 0.00573 1.89046 A4 1.89655 -0.00047 0.00000 -0.00992 -0.00895 1.88760 A5 1.89894 0.00046 0.00000 0.00922 0.01011 1.90905 A6 1.83925 0.00004 0.00000 0.00160 0.00119 1.84044 A7 1.97466 0.00101 0.00000 0.00315 0.00108 1.97574 A8 1.89683 -0.00037 0.00000 0.01557 0.01632 1.91315 A9 1.91602 -0.00014 0.00000 -0.00962 -0.00953 1.90649 A10 1.90661 0.00046 0.00000 0.01370 0.01404 1.92066 A11 1.92178 -0.00111 0.00000 -0.01872 -0.01813 1.90365 A12 1.84310 0.00011 0.00000 -0.00390 -0.00401 1.83909 A13 2.09692 -0.00049 0.00000 0.02381 0.02240 2.11933 A14 2.01370 0.00026 0.00000 0.00887 0.00522 2.01893 A15 2.05203 0.00086 0.00000 0.02869 0.02568 2.07770 A16 2.15668 -0.00544 0.00000 -0.04487 -0.04499 2.11169 A17 1.99996 0.00205 0.00000 0.02015 0.01940 2.01936 A18 2.02425 0.00310 0.00000 0.05296 0.05264 2.07689 A19 1.94287 -0.00001 0.00000 0.01802 0.01722 1.96009 A20 1.91942 0.00077 0.00000 0.00632 0.00682 1.92624 A21 1.92002 -0.00038 0.00000 -0.00696 -0.00691 1.91311 A22 1.92315 -0.00119 0.00000 -0.01530 -0.01473 1.90843 A23 1.91052 0.00090 0.00000 -0.00084 -0.00104 1.90948 A24 1.84542 -0.00009 0.00000 -0.00249 -0.00264 1.84278 A25 2.02312 -0.00113 0.00000 0.00179 -0.00141 2.02171 A26 1.90656 0.00001 0.00000 -0.01058 -0.00988 1.89669 A27 1.88982 0.00075 0.00000 0.01604 0.01708 1.90690 A28 1.90688 -0.00009 0.00000 -0.00998 -0.00890 1.89798 A29 1.88820 0.00082 0.00000 0.00809 0.00870 1.89690 A30 1.84043 -0.00026 0.00000 -0.00556 -0.00592 1.83451 A31 2.09514 -0.00075 0.00000 0.00634 0.00660 2.10173 A32 2.13193 0.00107 0.00000 0.00513 0.00414 2.13606 A33 2.04309 -0.00033 0.00000 -0.00694 -0.00662 2.03647 A34 2.12415 -0.00003 0.00000 0.00457 0.00402 2.12817 A35 2.10667 -0.00067 0.00000 -0.00593 -0.00575 2.10092 A36 2.04318 0.00070 0.00000 -0.00064 -0.00042 2.04276 A37 2.12113 -0.00189 0.00000 -0.01839 -0.01857 2.10256 A38 2.06917 0.00095 0.00000 -0.00046 -0.00086 2.06831 A39 2.07516 0.00098 0.00000 0.01084 0.01050 2.08566 A40 2.11528 -0.00045 0.00000 0.00083 0.00107 2.11635 A41 2.07064 0.00009 0.00000 -0.00613 -0.00632 2.06432 A42 2.07494 0.00043 0.00000 0.00142 0.00128 2.07622 D1 -0.87592 0.00117 0.00000 -0.12103 -0.12086 -0.99678 D2 -2.99684 0.00019 0.00000 -0.15155 -0.15150 3.13485 D3 1.27847 0.00035 0.00000 -0.15034 -0.15051 1.12797 D4 1.27635 0.00067 0.00000 -0.13840 -0.13854 1.13781 D5 -0.84456 -0.00031 0.00000 -0.16892 -0.16918 -1.01375 D6 -2.85244 -0.00016 0.00000 -0.16771 -0.16819 -3.02063 D7 -3.01740 0.00080 0.00000 -0.13619 -0.13589 3.12990 D8 1.14487 -0.00018 0.00000 -0.16671 -0.16653 0.97834 D9 -0.86301 -0.00002 0.00000 -0.16550 -0.16553 -1.02854 D10 -0.18926 0.00076 0.00000 0.15397 0.15362 -0.03563 D11 1.97343 -0.00020 0.00000 0.13325 0.13280 2.10623 D12 -2.31387 -0.00011 0.00000 0.12972 0.12964 -2.18423 D13 -2.34433 0.00087 0.00000 0.16828 0.16834 -2.17599 D14 -0.18164 -0.00010 0.00000 0.14756 0.14752 -0.03412 D15 1.81424 0.00000 0.00000 0.14403 0.14436 1.95860 D16 1.94480 0.00082 0.00000 0.16677 0.16641 2.11121 D17 -2.17570 -0.00014 0.00000 0.14606 0.14559 -2.03012 D18 -0.17982 -0.00005 0.00000 0.14252 0.14243 -0.03739 D19 2.99076 -0.00054 0.00000 -0.00381 -0.00453 2.98623 D20 -0.67070 0.00098 0.00000 0.12632 0.12573 -0.54497 D21 -1.17702 -0.00002 0.00000 0.02789 0.02748 -1.14954 D22 1.44470 0.00150 0.00000 0.15802 0.15774 1.60245 D23 0.83954 -0.00025 0.00000 0.02052 0.02035 0.85989 D24 -2.82192 0.00127 0.00000 0.15065 0.15061 -2.67131 D25 0.23328 0.00077 0.00000 0.04499 0.04549 0.27877 D26 -2.73041 0.00094 0.00000 0.01508 0.01548 -2.71494 D27 -2.37737 -0.00060 0.00000 -0.08217 -0.08312 -2.46049 D28 0.94211 -0.00043 0.00000 -0.11208 -0.11313 0.82898 D29 -3.02135 -0.00065 0.00000 0.00428 0.00525 -3.01611 D30 1.12532 0.00034 0.00000 0.00709 0.00740 1.13272 D31 -0.90044 0.00022 0.00000 0.01048 0.01068 -0.88976 D32 0.61124 -0.00106 0.00000 -0.07536 -0.07459 0.53665 D33 -1.52527 -0.00007 0.00000 -0.07254 -0.07244 -1.59771 D34 2.73216 -0.00019 0.00000 -0.06915 -0.06916 2.66300 D35 2.71138 0.00053 0.00000 0.01252 0.01192 2.72329 D36 -0.28075 0.00056 0.00000 0.02875 0.02840 -0.25235 D37 -0.92740 0.00063 0.00000 0.08434 0.08472 -0.84268 D38 2.36366 0.00066 0.00000 0.10056 0.10120 2.46486 D39 1.14804 -0.00072 0.00000 -0.10683 -0.10736 1.04068 D40 -1.01448 0.00019 0.00000 -0.08580 -0.08602 -1.10050 D41 -3.00967 0.00011 0.00000 -0.07837 -0.07900 -3.08867 D42 -3.00080 -0.00058 0.00000 -0.09712 -0.09729 -3.09809 D43 1.11987 0.00033 0.00000 -0.07609 -0.07595 1.04392 D44 -0.87532 0.00025 0.00000 -0.06866 -0.06893 -0.94425 D45 -0.97840 -0.00085 0.00000 -0.10936 -0.10934 -1.08774 D46 -3.14092 0.00006 0.00000 -0.08833 -0.08800 3.05426 D47 1.14708 -0.00002 0.00000 -0.08090 -0.08098 1.06610 D48 0.70898 -0.00125 0.00000 0.03585 0.03531 0.74429 D49 -2.66060 -0.00087 0.00000 0.01649 0.01636 -2.64425 D50 -2.25974 -0.00104 0.00000 0.00554 0.00512 -2.25462 D51 0.65386 -0.00065 0.00000 -0.01382 -0.01383 0.64003 D52 -0.72493 0.00083 0.00000 0.00904 0.00968 -0.71525 D53 2.62014 0.00045 0.00000 0.05315 0.05338 2.67351 D54 2.27238 0.00069 0.00000 -0.00708 -0.00674 2.26564 D55 -0.66574 0.00031 0.00000 0.03703 0.03696 -0.62878 D56 0.02149 -0.00102 0.00000 -0.03270 -0.03252 -0.01103 D57 -2.89157 -0.00136 0.00000 -0.01234 -0.01247 -2.90404 D58 2.95893 -0.00065 0.00000 -0.07826 -0.07798 2.88095 D59 0.04588 -0.00099 0.00000 -0.05789 -0.05793 -0.01206 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.253596 0.001800 NO RMS Displacement 0.063337 0.001200 NO Predicted change in Energy=-1.886293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269694 1.435090 0.367608 2 6 0 -2.563529 0.851475 -0.214237 3 6 0 -3.792583 1.244710 0.560825 4 6 0 -3.707399 3.331842 0.701005 5 6 0 -2.443267 3.733292 -0.017338 6 6 0 -1.212773 2.971599 0.498105 7 1 0 -5.201132 0.242772 -0.710555 8 1 0 -1.100202 0.996408 1.372330 9 1 0 -2.483552 -0.254291 -0.265211 10 6 0 -5.056036 0.969159 0.090594 11 6 0 -4.944599 3.795927 0.281941 12 1 0 -2.270198 4.824019 0.086226 13 1 0 -1.053417 3.231728 1.564403 14 6 0 -6.145392 3.097240 0.570496 15 6 0 -6.192640 1.720597 0.482105 16 1 0 -5.012760 4.631916 -0.413863 17 1 0 -7.074095 3.662931 0.631440 18 1 0 -7.163314 1.224401 0.486540 19 1 0 -3.582392 3.018957 1.745744 20 1 0 -3.646740 1.398650 1.637070 21 1 0 -2.675511 1.187614 -1.267588 22 1 0 -0.421114 1.087325 -0.253091 23 1 0 -0.315078 3.349879 -0.028583 24 1 0 -2.559794 3.551992 -1.105813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534001 0.000000 3 C 2.537429 1.505300 0.000000 4 C 3.106642 2.880682 2.093567 0.000000 5 C 2.609058 2.891038 2.889284 1.508380 0.000000 6 C 1.543090 2.612833 3.105076 2.528656 1.536220 7 H 4.247383 2.752054 2.145763 3.710269 4.502233 8 H 1.109341 2.163221 2.822961 3.564043 3.350453 9 H 2.174378 1.109825 2.154740 3.910463 3.995482 10 C 3.824946 2.513834 1.375994 2.788134 3.805081 11 C 4.368731 3.819095 2.813116 1.386237 2.519951 12 H 3.544718 3.994676 3.918463 2.161040 1.109218 13 H 2.169563 3.333107 3.529651 2.792686 2.164522 14 C 5.155224 4.299884 2.994606 2.452729 3.802084 15 C 4.932547 3.796144 2.448048 2.969924 4.284645 16 H 4.984068 4.508916 3.729881 2.153391 2.750828 17 H 6.222857 5.381882 4.076898 3.383652 4.676583 18 H 5.898583 4.667781 3.371610 4.053474 5.369103 19 H 3.123534 3.094768 2.143867 1.097726 2.217282 20 H 2.695034 2.213613 1.096937 2.148751 3.104186 21 H 2.170583 1.111341 2.143410 3.088343 2.845617 22 H 1.107383 2.155709 3.471892 4.092411 3.338536 23 H 2.175931 3.366307 4.107576 3.469937 2.162479 24 H 2.883852 2.843891 3.101774 2.151756 1.109606 6 7 8 9 10 6 C 0.000000 7 H 4.981402 0.000000 8 H 2.162943 4.660902 0.000000 9 H 3.550196 2.798329 2.481823 0.000000 10 C 4.352758 1.091114 4.158391 2.870732 0.000000 11 C 3.827893 3.698076 4.879103 4.770785 2.835427 12 H 2.172385 5.496641 4.203994 5.094925 4.756139 13 H 1.109078 5.595787 2.244045 4.188687 4.828280 14 C 4.934749 3.268135 5.523620 5.033908 2.438387 15 C 5.134621 2.142310 5.220142 4.268021 1.417677 16 H 4.245968 4.403192 5.631654 5.504000 3.697586 17 H 5.903457 4.123885 6.583818 6.100958 3.409030 18 H 6.201755 2.499358 6.131715 4.965061 2.159292 19 H 2.678420 4.044865 3.223571 3.995691 3.018745 20 H 3.113777 3.043606 2.591668 2.775589 2.135923 21 H 2.905146 2.753503 3.080151 1.766550 2.749415 22 H 2.177500 4.875564 1.763922 2.460434 4.649149 23 H 1.107408 5.830328 2.849176 4.212875 5.306478 24 H 2.173448 4.252509 3.847417 3.898745 3.785979 11 12 13 14 15 11 C 0.000000 12 H 2.871880 0.000000 13 H 4.135737 2.490172 0.000000 14 C 1.418919 4.270060 5.189811 0.000000 15 C 2.429951 5.017320 5.465025 1.380286 0.000000 16 H 1.089802 2.794394 4.642247 2.146403 3.266596 17 H 2.162080 4.972203 6.107775 1.089133 2.138206 18 H 3.402543 6.087699 6.520888 2.133246 1.090155 19 H 2.145229 2.781025 2.544379 2.820693 3.177408 20 H 3.044298 4.004141 3.176598 3.204068 2.814108 21 H 3.788548 3.901350 3.850943 4.366382 3.964303 22 H 5.299500 4.182958 2.881242 6.122533 5.852527 23 H 4.661313 2.451278 1.759747 5.866453 6.120547 24 H 2.769956 1.767166 3.082498 3.984134 4.367271 16 17 18 19 20 16 H 0.000000 17 H 2.506131 0.000000 18 H 4.128773 2.444460 0.000000 19 H 3.051474 3.721339 4.198694 0.000000 20 H 4.065261 4.229068 3.704102 1.625222 0.000000 21 H 4.249094 5.392684 4.818578 3.640937 3.069994 22 H 5.802861 7.188762 6.784033 4.209540 3.751573 23 H 4.884698 6.798377 7.188973 3.732704 4.204957 24 H 2.768045 4.838312 5.398672 3.075908 3.652635 21 22 23 24 21 H 0.000000 22 H 2.474181 0.000000 23 H 3.432516 2.276137 0.000000 24 H 2.372729 3.372785 2.498004 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391680 -0.763895 0.179911 2 6 0 1.143079 -1.443805 -0.396177 3 6 0 -0.125560 -1.053828 0.314035 4 6 0 -0.134453 1.039716 0.309768 5 6 0 1.133334 1.447215 -0.398659 6 6 0 2.378489 0.778954 0.203826 7 1 0 -1.449005 -2.203284 -0.923521 8 1 0 2.548041 -1.124284 1.217364 9 1 0 1.271986 -2.545736 -0.367125 10 6 0 -1.360559 -1.417666 -0.171515 11 6 0 -1.376580 1.417712 -0.175920 12 1 0 1.256099 2.549165 -0.367006 13 1 0 2.492808 1.118792 1.253347 14 6 0 -2.554804 0.687239 0.126618 15 6 0 -2.540141 -0.692951 0.133745 16 1 0 -1.458548 2.199893 -0.930336 17 1 0 -3.508379 1.213428 0.121221 18 1 0 -3.488291 -1.230830 0.145327 19 1 0 -0.029173 0.805453 1.377026 20 1 0 -0.020493 -0.819743 1.380541 21 1 0 1.050080 -1.186373 -1.473284 22 1 0 3.273564 -1.115044 -0.390415 23 1 0 3.275305 1.160073 -0.322313 24 1 0 1.059101 1.186339 -1.474604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4380285 1.1010949 0.8114247 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.0173087397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001433 -0.000117 0.003586 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877261023901E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0025 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 -0.000458527 0.000390150 0.002371662 2 6 -0.001925477 -0.000029538 -0.001273055 3 6 0.005065845 -0.011233799 -0.001025393 4 6 -0.001442390 0.017501512 -0.002920365 5 6 -0.001477712 -0.001664925 0.001680116 6 6 -0.001054811 -0.000256428 0.000518413 7 1 -0.000198145 0.000658932 -0.000709474 8 1 0.000171256 -0.000469709 -0.000368411 9 1 0.000353882 0.000101013 0.000541441 10 6 -0.000344030 -0.004904007 0.000063312 11 6 0.007817214 -0.000484206 0.003318510 12 1 -0.000421434 -0.000062556 0.000404367 13 1 -0.000066108 -0.000073524 -0.000193084 14 6 -0.000777058 -0.002938523 -0.002888920 15 6 -0.005378102 0.003786878 -0.001623050 16 1 -0.000158302 -0.000338825 -0.000285124 17 1 0.000092777 0.000061551 0.001995378 18 1 0.000102276 -0.000567513 0.001377296 19 1 0.000044048 0.004116531 -0.000188821 20 1 0.000244279 -0.003695428 0.000190682 21 1 0.000217138 -0.000367379 -0.000077049 22 1 0.000110062 0.000636980 -0.000223247 23 1 -0.000259780 -0.000408178 -0.000595633 24 1 -0.000256900 0.000240993 -0.000089553 ------------------------------------------------------------------- Cartesian Forces: Max 0.017501512 RMS 0.003098201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012581944 RMS 0.003520779 Search for a saddle point. Step number 11 out of a maximum of 135 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 --- -0.06215 -0.00255 0.00389 0.00642 0.01066 Eigenvalues --- 0.01477 0.01684 0.01979 0.02130 0.02513 Eigenvalues --- 0.02579 0.02721 0.02823 0.02894 0.03027 Eigenvalues --- 0.03313 0.03395 0.03686 0.04239 0.05099 Eigenvalues --- 0.05830 0.07014 0.07427 0.07568 0.07787 Eigenvalues --- 0.08210 0.08789 0.08994 0.09438 0.10352 Eigenvalues --- 0.10908 0.11031 0.11075 0.11469 0.11657 Eigenvalues --- 0.11840 0.12458 0.14378 0.15170 0.16097 Eigenvalues --- 0.19065 0.21179 0.25022 0.25218 0.25329 Eigenvalues --- 0.25336 0.25401 0.25474 0.26458 0.26697 Eigenvalues --- 0.27098 0.27171 0.27376 0.27495 0.27745 Eigenvalues --- 0.29529 0.33426 0.35556 0.38932 0.40013 Eigenvalues --- 0.41160 0.44251 0.46907 0.48071 0.73455 Eigenvalues --- 0.74343 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D38 D21 1 0.34994 0.31581 0.21790 -0.20702 0.18038 D23 D37 D50 D34 A13 1 0.17780 -0.17765 -0.17376 0.17355 -0.17241 RFO step: Lambda0=5.257676228D-03 Lambda=-7.65084740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07457175 RMS(Int)= 0.00394201 Iteration 2 RMS(Cart)= 0.00577999 RMS(Int)= 0.00111746 Iteration 3 RMS(Cart)= 0.00003095 RMS(Int)= 0.00111723 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00111723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89884 0.00371 0.00000 0.00745 0.00709 2.90594 R2 2.91602 0.00803 0.00000 -0.00253 -0.00269 2.91333 R3 2.09635 -0.00012 0.00000 -0.00383 -0.00383 2.09253 R4 2.09265 0.00001 0.00000 -0.00106 -0.00106 2.09159 R5 2.84461 -0.00420 0.00000 -0.01001 -0.01040 2.83421 R6 2.09727 -0.00010 0.00000 -0.00098 -0.00098 2.09628 R7 2.10013 -0.00006 0.00000 -0.00248 -0.00248 2.09765 R8 2.60025 0.00208 0.00000 0.05673 0.05633 2.65658 R9 2.07291 -0.00030 0.00000 -0.00357 -0.00357 2.06934 R10 2.85042 -0.00625 0.00000 -0.02366 -0.02320 2.82722 R11 2.61961 -0.00850 0.00000 0.01617 0.01648 2.63609 R12 2.07440 -0.00135 0.00000 -0.00717 -0.00717 2.06723 R13 2.90304 0.00326 0.00000 -0.01508 -0.01484 2.88819 R14 2.09612 -0.00009 0.00000 0.00327 0.00327 2.09939 R15 2.09685 0.00008 0.00000 0.00233 0.00233 2.09918 R16 2.09585 -0.00021 0.00000 -0.00110 -0.00110 2.09475 R17 2.09270 -0.00007 0.00000 0.00443 0.00443 2.09712 R18 2.06191 0.00011 0.00000 -0.00119 -0.00119 2.06072 R19 2.67902 0.00827 0.00000 -0.03285 -0.03314 2.64588 R20 2.68137 0.00736 0.00000 -0.04065 -0.04020 2.64117 R21 2.05943 -0.00007 0.00000 0.00508 0.00508 2.06450 R22 2.60836 0.00773 0.00000 0.04165 0.04180 2.65016 R23 2.05816 0.00006 0.00000 0.00300 0.00300 2.06116 R24 2.06009 0.00017 0.00000 0.00005 0.00005 2.06014 A1 2.02865 0.00659 0.00000 -0.02937 -0.03375 1.99489 A2 1.89858 -0.00207 0.00000 0.00437 0.00573 1.90431 A3 1.89046 -0.00185 0.00000 0.00688 0.00813 1.89859 A4 1.88760 -0.00015 0.00000 0.01387 0.01500 1.90260 A5 1.90905 -0.00391 0.00000 0.00193 0.00332 1.91237 A6 1.84044 0.00094 0.00000 0.00545 0.00472 1.84515 A7 1.97574 -0.00376 0.00000 -0.04168 -0.04459 1.93115 A8 1.91315 0.00329 0.00000 0.00206 0.00351 1.91666 A9 1.90649 -0.00155 0.00000 0.01613 0.01634 1.92283 A10 1.92066 -0.00021 0.00000 0.01059 0.01136 1.93202 A11 1.90365 0.00286 0.00000 0.01496 0.01583 1.91947 A12 1.83909 -0.00041 0.00000 0.00125 0.00069 1.83978 A13 2.11933 0.01113 0.00000 0.01120 0.01251 2.13183 A14 2.01893 -0.00524 0.00000 -0.00681 -0.00945 2.00947 A15 2.07770 -0.00421 0.00000 -0.03706 -0.03891 2.03880 A16 2.11169 0.01258 0.00000 0.00655 0.00691 2.11860 A17 2.01936 -0.00543 0.00000 -0.00725 -0.00901 2.01034 A18 2.07689 -0.00524 0.00000 -0.02906 -0.03009 2.04680 A19 1.96009 -0.00188 0.00000 -0.00317 -0.00434 1.95575 A20 1.92624 -0.00150 0.00000 -0.00117 -0.00081 1.92544 A21 1.91311 0.00218 0.00000 0.00647 0.00681 1.91992 A22 1.90843 0.00347 0.00000 0.00062 0.00162 1.91005 A23 1.90948 -0.00194 0.00000 0.00332 0.00298 1.91246 A24 1.84278 -0.00024 0.00000 -0.00618 -0.00633 1.83645 A25 2.02171 0.00760 0.00000 0.02582 0.02204 2.04375 A26 1.89669 -0.00068 0.00000 -0.00207 -0.00114 1.89555 A27 1.90690 -0.00412 0.00000 -0.01328 -0.01201 1.89489 A28 1.89798 -0.00239 0.00000 0.00117 0.00221 1.90020 A29 1.89690 -0.00225 0.00000 -0.01546 -0.01425 1.88265 A30 1.83451 0.00132 0.00000 0.00183 0.00126 1.83577 A31 2.10173 0.00223 0.00000 -0.02876 -0.02699 2.07475 A32 2.13606 -0.00335 0.00000 0.01261 0.00855 2.14461 A33 2.03647 0.00084 0.00000 0.01233 0.01411 2.05058 A34 2.12817 -0.00213 0.00000 0.02518 0.02333 2.15150 A35 2.10092 0.00164 0.00000 -0.02251 -0.02174 2.07919 A36 2.04276 0.00032 0.00000 -0.00400 -0.00307 2.03969 A37 2.10256 0.00918 0.00000 0.05110 0.04831 2.15087 A38 2.06831 -0.00412 0.00000 -0.00077 -0.00032 2.06799 A39 2.08566 -0.00488 0.00000 -0.03682 -0.03629 2.04937 A40 2.11635 0.00608 0.00000 0.02811 0.02474 2.14108 A41 2.06432 -0.00307 0.00000 0.00031 0.00137 2.06569 A42 2.07622 -0.00292 0.00000 -0.01674 -0.01573 2.06049 D1 -0.99678 -0.00282 0.00000 -0.14351 -0.14267 -1.13945 D2 3.13485 -0.00234 0.00000 -0.12930 -0.12905 3.00580 D3 1.12797 -0.00281 0.00000 -0.14089 -0.14112 0.98685 D4 1.13781 0.00004 0.00000 -0.14263 -0.14234 0.99547 D5 -1.01375 0.00051 0.00000 -0.12842 -0.12872 -1.14247 D6 -3.02063 0.00005 0.00000 -0.14001 -0.14079 3.12177 D7 3.12990 -0.00089 0.00000 -0.13039 -0.12945 3.00045 D8 0.97834 -0.00041 0.00000 -0.11618 -0.11583 0.86251 D9 -1.02854 -0.00088 0.00000 -0.12777 -0.12790 -1.15644 D10 -0.03563 0.00015 0.00000 0.12183 0.12158 0.08595 D11 2.10623 0.00187 0.00000 0.14014 0.13969 2.24592 D12 -2.18423 0.00089 0.00000 0.13419 0.13430 -2.04993 D13 -2.17599 -0.00165 0.00000 0.12574 0.12609 -2.04990 D14 -0.03412 0.00007 0.00000 0.14405 0.14419 0.11007 D15 1.95860 -0.00091 0.00000 0.13810 0.13881 2.09741 D16 2.11121 -0.00065 0.00000 0.11089 0.11054 2.22174 D17 -2.03012 0.00107 0.00000 0.12920 0.12864 -1.90147 D18 -0.03739 0.00009 0.00000 0.12325 0.12326 0.08587 D19 2.98623 -0.00590 0.00000 0.09339 0.09163 3.07786 D20 -0.54497 -0.00241 0.00000 -0.00562 -0.00668 -0.55165 D21 -1.14954 -0.00446 0.00000 0.07424 0.07316 -1.07638 D22 1.60245 -0.00097 0.00000 -0.02477 -0.02514 1.57731 D23 0.85989 -0.00345 0.00000 0.09004 0.08970 0.94959 D24 -2.67131 0.00004 0.00000 -0.00897 -0.00861 -2.67991 D25 0.27877 0.00340 0.00000 0.11147 0.11240 0.39118 D26 -2.71494 0.00565 0.00000 0.14210 0.14323 -2.57171 D27 -2.46049 -0.00014 0.00000 0.20673 0.20564 -2.25485 D28 0.82898 0.00210 0.00000 0.23736 0.23646 1.06544 D29 -3.01611 0.00606 0.00000 0.00133 0.00288 -3.01323 D30 1.13272 0.00398 0.00000 0.00359 0.00439 1.13711 D31 -0.88976 0.00386 0.00000 0.00798 0.00855 -0.88121 D32 0.53665 0.00259 0.00000 0.08565 0.08657 0.62322 D33 -1.59771 0.00051 0.00000 0.08791 0.08808 -1.50962 D34 2.66300 0.00039 0.00000 0.09229 0.09224 2.75524 D35 2.72329 -0.00528 0.00000 -0.10215 -0.10303 2.62026 D36 -0.25235 -0.00409 0.00000 -0.09195 -0.09220 -0.34455 D37 -0.84268 -0.00155 0.00000 -0.18382 -0.18332 -1.02600 D38 2.46486 -0.00036 0.00000 -0.17362 -0.17249 2.29238 D39 1.04068 0.00300 0.00000 -0.05201 -0.05232 0.98835 D40 -1.10050 0.00037 0.00000 -0.06864 -0.06875 -1.16925 D41 -3.08867 0.00123 0.00000 -0.06334 -0.06397 3.13054 D42 -3.09809 0.00228 0.00000 -0.05524 -0.05515 3.12995 D43 1.04392 -0.00035 0.00000 -0.07186 -0.07158 0.97234 D44 -0.94425 0.00051 0.00000 -0.06656 -0.06680 -1.01105 D45 -1.08774 0.00285 0.00000 -0.06044 -0.06017 -1.14792 D46 3.05426 0.00022 0.00000 -0.07707 -0.07660 2.97766 D47 1.06610 0.00108 0.00000 -0.07177 -0.07182 0.99427 D48 0.74429 0.00062 0.00000 -0.13866 -0.13989 0.60440 D49 -2.64425 0.00058 0.00000 -0.08725 -0.08759 -2.73184 D50 -2.25462 0.00266 0.00000 -0.10580 -0.10620 -2.36081 D51 0.64003 0.00261 0.00000 -0.05440 -0.05389 0.58614 D52 -0.71525 -0.00170 0.00000 0.11656 0.11818 -0.59707 D53 2.67351 -0.00177 0.00000 0.06043 0.06097 2.73449 D54 2.26564 -0.00271 0.00000 0.10488 0.10581 2.37145 D55 -0.62878 -0.00279 0.00000 0.04875 0.04860 -0.58018 D56 -0.01103 -0.00022 0.00000 -0.00940 -0.00871 -0.01974 D57 -2.90404 -0.00016 0.00000 -0.06356 -0.06320 -2.96724 D58 2.88095 -0.00001 0.00000 0.05251 0.05283 2.93378 D59 -0.01206 0.00005 0.00000 -0.00165 -0.00166 -0.01372 Item Value Threshold Converged? Maximum Force 0.012582 0.000450 NO RMS Force 0.003521 0.000300 NO Maximum Displacement 0.271817 0.001800 NO RMS Displacement 0.075526 0.001200 NO Predicted change in Energy=-2.843705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291764 1.428207 0.407100 2 6 0 -2.566194 0.880052 -0.256260 3 6 0 -3.776725 1.223002 0.560071 4 6 0 -3.686276 3.347071 0.714778 5 6 0 -2.443947 3.741091 -0.019858 6 6 0 -1.219352 2.967007 0.467030 7 1 0 -5.215493 0.098933 -0.585532 8 1 0 -1.215121 1.023197 1.434837 9 1 0 -2.479641 -0.218137 -0.386834 10 6 0 -5.078931 0.903938 0.137295 11 6 0 -4.940327 3.818945 0.326713 12 1 0 -2.260042 4.831176 0.090155 13 1 0 -0.994586 3.270189 1.509296 14 6 0 -6.122834 3.098169 0.515333 15 6 0 -6.191492 1.699676 0.436297 16 1 0 -5.002268 4.715228 -0.294873 17 1 0 -7.065223 3.645885 0.555098 18 1 0 -7.177253 1.234110 0.431957 19 1 0 -3.545596 3.109609 1.773319 20 1 0 -3.608199 1.279954 1.640572 21 1 0 -2.671272 1.291683 -1.281778 22 1 0 -0.410553 1.036454 -0.136087 23 1 0 -0.345218 3.303121 -0.128336 24 1 0 -2.578907 3.576672 -1.110140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537755 0.000000 3 C 2.498107 1.499799 0.000000 4 C 3.083893 2.878139 2.131615 0.000000 5 C 2.619018 2.873391 2.907471 1.496103 0.000000 6 C 1.541668 2.586989 3.096831 2.508295 1.528365 7 H 4.260039 2.781610 2.155456 3.818339 4.611591 8 H 1.107317 2.169262 2.714213 3.467778 3.318599 9 H 2.179869 1.109306 2.157762 3.921763 3.976359 10 C 3.832791 2.543483 1.405803 2.870867 3.875213 11 C 4.362809 3.822755 2.854355 1.394956 2.521525 12 H 3.552213 3.978079 3.942089 2.151014 1.110949 13 H 2.167037 3.361531 3.582220 2.807555 2.158867 14 C 5.112702 4.262052 3.003744 2.457345 3.772796 15 C 4.907330 3.780768 2.464476 3.011241 4.291801 16 H 5.006507 4.543624 3.798490 2.150136 2.751288 17 H 6.186504 5.343164 4.084680 3.395891 4.657879 18 H 5.888741 4.675561 3.402959 4.090417 5.375247 19 H 3.126247 3.170069 2.254922 1.093932 2.197244 20 H 2.628556 2.200833 1.095046 2.266311 3.188998 21 H 2.184946 1.110031 2.149221 3.039916 2.764728 22 H 1.106823 2.164646 3.442463 4.097962 3.385744 23 H 2.167474 3.289432 4.071368 3.446077 2.146683 24 H 2.928252 2.828609 3.124761 2.146930 1.110839 6 7 8 9 10 6 C 0.000000 7 H 5.030196 0.000000 8 H 2.171420 4.575929 0.000000 9 H 3.530234 2.761321 2.541339 0.000000 10 C 4.388773 1.090487 4.077605 2.879248 0.000000 11 C 3.819835 3.840104 4.787620 4.781438 2.924441 12 H 2.167994 5.620086 4.171419 5.076544 4.834413 13 H 1.108494 5.679896 2.259016 4.238999 4.915629 14 C 4.905473 3.321233 5.407091 5.008457 2.459125 15 C 5.131204 2.135202 5.120447 4.258331 1.400140 16 H 4.236417 4.630348 5.564663 5.541677 3.836479 17 H 5.885817 4.159737 6.471177 6.070046 3.411479 18 H 6.204897 2.484435 6.049568 4.984676 2.144480 19 H 2.671729 4.173356 3.146235 4.108090 3.145262 20 H 3.151181 2.988936 2.415590 2.761936 2.136418 21 H 2.823670 2.894904 3.093938 1.765560 2.821513 22 H 2.178289 4.916136 1.765024 2.432694 4.678254 23 H 1.109750 5.847686 2.897982 4.125753 5.313632 24 H 2.169688 4.395618 3.854485 3.864401 3.866486 11 12 13 14 15 11 C 0.000000 12 H 2.874803 0.000000 13 H 4.155539 2.460086 0.000000 14 C 1.397647 4.255026 5.226517 0.000000 15 C 2.463478 5.038095 5.534047 1.402407 0.000000 16 H 1.092487 2.771551 4.626520 2.127670 3.323013 17 H 2.144131 4.971001 6.156645 1.090721 2.136644 18 H 3.419984 6.102022 6.597852 2.143238 1.090181 19 H 2.130986 2.729374 2.569658 2.867894 3.282729 20 H 3.153929 4.102743 3.287742 3.300826 2.880946 21 H 3.758046 3.818288 3.809968 4.290254 3.938298 22 H 5.336225 4.227495 2.835129 6.107796 5.846944 23 H 4.646307 2.459521 1.761989 5.816972 6.088413 24 H 2.774805 1.765266 3.076598 3.928173 4.354922 16 17 18 19 20 16 H 0.000000 17 H 2.474213 0.000000 18 H 4.168575 2.417514 0.000000 19 H 2.996219 3.762902 4.301823 0.000000 20 H 4.182163 4.327459 3.768421 1.835532 0.000000 21 H 4.257721 5.312550 4.821210 3.660999 3.068892 22 H 5.885783 7.181331 6.793377 4.215720 3.666163 23 H 4.869282 6.763361 7.160408 3.727755 4.227209 24 H 2.798865 4.785900 5.386134 3.076844 3.728374 21 22 23 24 21 H 0.000000 22 H 2.547273 0.000000 23 H 3.284332 2.267622 0.000000 24 H 2.293287 3.478972 2.455227 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360028 -0.792085 0.212130 2 6 0 1.123088 -1.426142 -0.445624 3 6 0 -0.120305 -1.071437 0.314348 4 6 0 -0.102981 1.060061 0.328480 5 6 0 1.146053 1.446773 -0.398632 6 6 0 2.380919 0.748881 0.170532 7 1 0 -1.489290 -2.317343 -0.790003 8 1 0 2.420900 -1.125321 1.266360 9 1 0 1.248742 -2.526968 -0.499946 10 6 0 -1.399149 -1.462063 -0.119532 11 6 0 -1.360271 1.462118 -0.122601 12 1 0 1.291445 2.547391 -0.357295 13 1 0 2.566464 1.127888 1.195561 14 6 0 -2.523666 0.715456 0.083375 15 6 0 -2.544810 -0.686729 0.096599 16 1 0 -1.433728 2.312650 -0.804311 17 1 0 -3.484023 1.232106 0.061970 18 1 0 -3.514486 -1.184946 0.098068 19 1 0 0.015587 0.898132 1.403845 20 1 0 0.015943 -0.937366 1.392581 21 1 0 1.033530 -1.087127 -1.498817 22 1 0 3.268327 -1.188619 -0.280628 23 1 0 3.260066 1.074496 -0.423287 24 1 0 1.047088 1.206030 -1.478545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3841786 1.1091243 0.8093410 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5115602209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001770 -0.000726 0.004993 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888459028703E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002953867 0.000840787 -0.002747994 2 6 0.000322225 -0.002798683 0.001151237 3 6 -0.006265662 0.011749371 0.001163761 4 6 -0.001526958 -0.014192318 0.003837010 5 6 -0.000980645 0.002028344 -0.003014364 6 6 0.008243653 -0.000207949 0.001045505 7 1 -0.000378181 -0.000947316 0.000513840 8 1 0.000430946 -0.000436580 -0.000050352 9 1 0.000155008 -0.000004995 0.000254594 10 6 0.005536711 0.006849161 -0.002415485 11 6 -0.002552236 -0.002154182 -0.006386558 12 1 0.000089316 0.000007421 0.000130420 13 1 0.000071450 -0.000129790 0.000359961 14 6 -0.001625446 -0.006431297 0.004361430 15 6 0.003227768 0.003452226 0.003441206 16 1 0.000050213 0.001075690 0.000784554 17 1 -0.000361510 0.000267726 -0.001453240 18 1 -0.000554537 0.000551469 -0.001680953 19 1 -0.000321101 -0.001860673 0.000409286 20 1 -0.000881532 0.002071813 -0.000164103 21 1 0.000275028 -0.000226701 0.000292286 22 1 0.000107144 0.000639776 0.000073495 23 1 0.000326720 -0.000210562 0.000192772 24 1 -0.000434506 0.000067262 -0.000098308 ------------------------------------------------------------------- Cartesian Forces: Max 0.014192318 RMS 0.003245767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014523270 RMS 0.003393359 Search for a saddle point. Step number 12 out of a maximum of 135 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 --- -0.07963 -0.00043 0.00445 0.00647 0.01067 Eigenvalues --- 0.01525 0.01688 0.02007 0.02211 0.02571 Eigenvalues --- 0.02639 0.02735 0.02835 0.02904 0.03033 Eigenvalues --- 0.03310 0.03406 0.03694 0.04239 0.05182 Eigenvalues --- 0.06031 0.07028 0.07428 0.07583 0.07787 Eigenvalues --- 0.08223 0.08875 0.09049 0.09460 0.10388 Eigenvalues --- 0.10875 0.11043 0.11138 0.11549 0.11853 Eigenvalues --- 0.12071 0.12919 0.14185 0.15595 0.16772 Eigenvalues --- 0.19228 0.21401 0.25073 0.25228 0.25328 Eigenvalues --- 0.25336 0.25411 0.25481 0.26546 0.26698 Eigenvalues --- 0.27080 0.27213 0.27405 0.27506 0.27760 Eigenvalues --- 0.29871 0.33384 0.35608 0.39047 0.40341 Eigenvalues --- 0.41258 0.44551 0.47191 0.48119 0.73570 Eigenvalues --- 0.74513 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D38 D37 1 -0.35388 -0.32155 -0.23015 0.22693 0.19747 D23 D21 A16 D50 A13 1 -0.19181 -0.18993 0.18505 0.18255 0.17726 RFO step: Lambda0=3.243026325D-03 Lambda=-5.77490663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09640053 RMS(Int)= 0.00457335 Iteration 2 RMS(Cart)= 0.00644098 RMS(Int)= 0.00114821 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00114809 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90594 -0.00289 0.00000 -0.00654 -0.00705 2.89889 R2 2.91333 -0.00712 0.00000 0.00117 0.00103 2.91436 R3 2.09253 0.00014 0.00000 0.00312 0.00312 2.09565 R4 2.09159 -0.00018 0.00000 0.00222 0.00222 2.09382 R5 2.83421 0.00348 0.00000 0.00363 0.00372 2.83792 R6 2.09628 -0.00001 0.00000 -0.00082 -0.00082 2.09547 R7 2.09765 -0.00038 0.00000 -0.00127 -0.00127 2.09639 R8 2.65658 -0.00438 0.00000 -0.04093 -0.04138 2.61520 R9 2.06934 -0.00019 0.00000 0.00157 0.00157 2.07090 R10 2.82722 0.00686 0.00000 0.01124 0.01123 2.83846 R11 2.63609 0.00549 0.00000 -0.01854 -0.01823 2.61786 R12 2.06723 0.00076 0.00000 0.00064 0.00064 2.06787 R13 2.88819 0.00163 0.00000 0.02308 0.02338 2.91157 R14 2.09939 0.00003 0.00000 -0.00065 -0.00065 2.09874 R15 2.09918 0.00014 0.00000 -0.00066 -0.00066 2.09852 R16 2.09475 0.00032 0.00000 -0.00254 -0.00254 2.09221 R17 2.09712 0.00009 0.00000 -0.00501 -0.00501 2.09211 R18 2.06072 0.00041 0.00000 0.00273 0.00273 2.06345 R19 2.64588 -0.00622 0.00000 0.02004 0.02006 2.66594 R20 2.64117 -0.00378 0.00000 0.02424 0.02444 2.66562 R21 2.06450 0.00043 0.00000 0.00302 0.00302 2.06752 R22 2.65016 -0.01452 0.00000 -0.04013 -0.03989 2.61027 R23 2.06116 0.00039 0.00000 0.00275 0.00275 2.06391 R24 2.06014 0.00027 0.00000 0.00103 0.00103 2.06118 A1 1.99489 -0.00340 0.00000 0.02384 0.01863 2.01352 A2 1.90431 0.00090 0.00000 -0.00785 -0.00689 1.89742 A3 1.89859 0.00150 0.00000 0.00583 0.00794 1.90653 A4 1.90260 -0.00017 0.00000 0.00714 0.00901 1.91161 A5 1.91237 0.00198 0.00000 -0.01851 -0.01739 1.89498 A6 1.84515 -0.00061 0.00000 -0.01335 -0.01412 1.83104 A7 1.93115 0.00337 0.00000 -0.00609 -0.00869 1.92246 A8 1.91666 -0.00323 0.00000 0.00040 0.00240 1.91905 A9 1.92283 0.00103 0.00000 -0.00310 -0.00360 1.91922 A10 1.93202 0.00065 0.00000 0.00424 0.00461 1.93663 A11 1.91947 -0.00252 0.00000 0.00275 0.00395 1.92342 A12 1.83978 0.00053 0.00000 0.00221 0.00185 1.84163 A13 2.13183 -0.01099 0.00000 0.00471 0.00592 2.13775 A14 2.00947 0.00505 0.00000 0.00308 0.00155 2.01102 A15 2.03880 0.00356 0.00000 0.01292 0.01256 2.05136 A16 2.11860 -0.01112 0.00000 0.00236 0.00358 2.12218 A17 2.01034 0.00497 0.00000 -0.00135 -0.00266 2.00769 A18 2.04680 0.00402 0.00000 0.01735 0.01697 2.06377 A19 1.95575 0.00274 0.00000 0.02319 0.02242 1.97817 A20 1.92544 0.00088 0.00000 -0.00496 -0.00483 1.92060 A21 1.91992 -0.00281 0.00000 -0.01078 -0.01043 1.90950 A22 1.91005 -0.00287 0.00000 -0.00716 -0.00610 1.90395 A23 1.91246 0.00152 0.00000 -0.00457 -0.00516 1.90730 A24 1.83645 0.00038 0.00000 0.00282 0.00266 1.83911 A25 2.04375 -0.01049 0.00000 -0.04343 -0.04741 1.99634 A26 1.89555 0.00156 0.00000 0.00893 0.00995 1.90550 A27 1.89489 0.00447 0.00000 0.01470 0.01575 1.91064 A28 1.90020 0.00353 0.00000 0.00588 0.00737 1.90757 A29 1.88265 0.00328 0.00000 0.00947 0.01029 1.89294 A30 1.83577 -0.00154 0.00000 0.00977 0.00900 1.84476 A31 2.07475 -0.00186 0.00000 0.02433 0.02517 2.09991 A32 2.14461 0.00378 0.00000 -0.01299 -0.01592 2.12869 A33 2.05058 -0.00147 0.00000 -0.00465 -0.00349 2.04709 A34 2.15150 0.00285 0.00000 0.00697 0.00417 2.15568 A35 2.07919 -0.00174 0.00000 0.01337 0.01437 2.09356 A36 2.03969 -0.00080 0.00000 -0.01480 -0.01365 2.02605 A37 2.15087 -0.00839 0.00000 -0.02212 -0.02384 2.12703 A38 2.06799 0.00383 0.00000 -0.00931 -0.00905 2.05894 A39 2.04937 0.00432 0.00000 0.02196 0.02209 2.07146 A40 2.14108 -0.00643 0.00000 -0.02572 -0.02741 2.11368 A41 2.06569 0.00354 0.00000 0.00450 0.00494 2.07064 A42 2.06049 0.00274 0.00000 0.01623 0.01721 2.07770 D1 -1.13945 0.00276 0.00000 -0.10679 -0.10694 -1.24639 D2 3.00580 0.00188 0.00000 -0.10833 -0.10856 2.89724 D3 0.98685 0.00252 0.00000 -0.10946 -0.11011 0.87674 D4 0.99547 0.00085 0.00000 -0.08684 -0.08729 0.90818 D5 -1.14247 -0.00003 0.00000 -0.08839 -0.08892 -1.23139 D6 3.12177 0.00061 0.00000 -0.08951 -0.09046 3.03131 D7 3.00045 0.00142 0.00000 -0.10374 -0.10346 2.89698 D8 0.86251 0.00054 0.00000 -0.10528 -0.10509 0.75742 D9 -1.15644 0.00118 0.00000 -0.10641 -0.10663 -1.26307 D10 0.08595 -0.00021 0.00000 0.18538 0.18446 0.27041 D11 2.24592 -0.00197 0.00000 0.16838 0.16780 2.41372 D12 -2.04993 -0.00066 0.00000 0.19207 0.19219 -1.85773 D13 -2.04990 0.00112 0.00000 0.17365 0.17326 -1.87664 D14 0.11007 -0.00065 0.00000 0.15665 0.15660 0.26667 D15 2.09741 0.00066 0.00000 0.18033 0.18099 2.27840 D16 2.22174 0.00085 0.00000 0.19579 0.19463 2.41637 D17 -1.90147 -0.00092 0.00000 0.17879 0.17797 -1.72350 D18 0.08587 0.00039 0.00000 0.20248 0.20236 0.28823 D19 3.07786 0.00517 0.00000 -0.05681 -0.05934 3.01852 D20 -0.55165 0.00123 0.00000 -0.00759 -0.00922 -0.56086 D21 -1.07638 0.00381 0.00000 -0.05757 -0.05910 -1.13548 D22 1.57731 -0.00013 0.00000 -0.00835 -0.00898 1.56832 D23 0.94959 0.00332 0.00000 -0.05072 -0.05170 0.89789 D24 -2.67991 -0.00061 0.00000 -0.00150 -0.00158 -2.68150 D25 0.39118 -0.00314 0.00000 -0.08159 -0.08224 0.30894 D26 -2.57171 -0.00592 0.00000 -0.12598 -0.12616 -2.69787 D27 -2.25485 0.00056 0.00000 -0.12897 -0.13053 -2.38538 D28 1.06544 -0.00222 0.00000 -0.17336 -0.17445 0.89100 D29 -3.01323 -0.00457 0.00000 -0.02463 -0.02278 -3.03601 D30 1.13711 -0.00341 0.00000 -0.02798 -0.02708 1.11003 D31 -0.88121 -0.00274 0.00000 -0.02222 -0.02152 -0.90273 D32 0.62322 -0.00142 0.00000 -0.06876 -0.06748 0.55574 D33 -1.50962 -0.00027 0.00000 -0.07211 -0.07179 -1.58141 D34 2.75524 0.00040 0.00000 -0.06634 -0.06622 2.68902 D35 2.62026 0.00410 0.00000 0.02660 0.02687 2.64713 D36 -0.34455 0.00215 0.00000 -0.00986 -0.00973 -0.35428 D37 -1.02600 0.00104 0.00000 0.06647 0.06755 -0.95846 D38 2.29238 -0.00092 0.00000 0.03001 0.03094 2.32331 D39 0.98835 -0.00313 0.00000 -0.12055 -0.12050 0.86786 D40 -1.16925 -0.00033 0.00000 -0.10496 -0.10508 -1.27433 D41 3.13054 -0.00199 0.00000 -0.12421 -0.12489 3.00566 D42 3.12995 -0.00218 0.00000 -0.11618 -0.11573 3.01422 D43 0.97234 0.00062 0.00000 -0.10059 -0.10031 0.87204 D44 -1.01105 -0.00104 0.00000 -0.11985 -0.12012 -1.13117 D45 -1.14792 -0.00247 0.00000 -0.11932 -0.11873 -1.26664 D46 2.97766 0.00033 0.00000 -0.10373 -0.10331 2.87436 D47 0.99427 -0.00133 0.00000 -0.12298 -0.12312 0.87115 D48 0.60440 0.00057 0.00000 0.08078 0.07800 0.68240 D49 -2.73184 0.00002 0.00000 0.05258 0.05089 -2.68095 D50 -2.36081 -0.00213 0.00000 0.03415 0.03253 -2.32829 D51 0.58614 -0.00268 0.00000 0.00595 0.00541 0.59155 D52 -0.59707 -0.00046 0.00000 -0.10342 -0.10160 -0.69867 D53 2.73449 0.00054 0.00000 -0.04636 -0.04638 2.68811 D54 2.37145 0.00136 0.00000 -0.06513 -0.06373 2.30773 D55 -0.58018 0.00236 0.00000 -0.00807 -0.00850 -0.58868 D56 -0.01974 0.00059 0.00000 0.05608 0.05544 0.03570 D57 -2.96724 0.00105 0.00000 0.08543 0.08399 -2.88326 D58 2.93378 -0.00043 0.00000 -0.00353 -0.00337 2.93041 D59 -0.01372 0.00003 0.00000 0.02582 0.02517 0.01145 Item Value Threshold Converged? Maximum Force 0.014523 0.000450 NO RMS Force 0.003393 0.000300 NO Maximum Displacement 0.395145 0.001800 NO RMS Displacement 0.096915 0.001200 NO Predicted change in Energy=-1.633598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325702 1.451472 0.485275 2 6 0 -2.552639 0.874470 -0.232309 3 6 0 -3.803872 1.221363 0.522262 4 6 0 -3.676448 3.316127 0.718105 5 6 0 -2.447982 3.726558 -0.042526 6 6 0 -1.175002 2.984329 0.407453 7 1 0 -5.202072 0.229745 -0.779573 8 1 0 -1.353559 1.135220 1.547830 9 1 0 -2.446111 -0.223996 -0.340143 10 6 0 -5.068337 0.951514 0.028804 11 6 0 -4.934013 3.782842 0.371994 12 1 0 -2.285467 4.820544 0.058623 13 1 0 -0.857155 3.369156 1.395717 14 6 0 -6.124059 3.063518 0.608869 15 6 0 -6.199084 1.696673 0.424245 16 1 0 -5.033089 4.692675 -0.227512 17 1 0 -7.051771 3.629587 0.717321 18 1 0 -7.179785 1.221250 0.380849 19 1 0 -3.500939 3.022813 1.757618 20 1 0 -3.688922 1.292078 1.609795 21 1 0 -2.607126 1.270380 -1.267184 22 1 0 -0.408962 0.985326 0.073015 23 1 0 -0.355000 3.239533 -0.291211 24 1 0 -2.610119 3.552055 -1.127167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534025 0.000000 3 C 2.489106 1.501765 0.000000 4 C 3.009511 2.850951 2.107754 0.000000 5 C 2.591159 2.860311 2.904036 1.502046 0.000000 6 C 1.542211 2.599747 3.167363 2.542406 1.540735 7 H 4.256608 2.781127 2.152451 3.754507 4.511757 8 H 1.108970 2.162100 2.657676 3.292508 3.231413 9 H 2.178032 1.108875 2.162480 3.894366 3.961749 10 C 3.803372 2.530386 1.383904 2.829114 3.817357 11 C 4.297445 3.807198 2.803743 1.385311 2.520981 12 H 3.528998 3.965794 3.933779 2.152444 1.110607 13 H 2.173925 3.427621 3.749543 2.900065 2.174169 14 C 5.063418 4.272535 2.963832 2.463035 3.791764 15 C 4.879928 3.795213 2.443883 3.012088 4.290579 16 H 4.975760 4.553169 3.758077 2.151640 2.765932 17 H 6.130734 5.360472 4.048017 3.389847 4.667081 18 H 5.859539 4.680459 3.378873 4.095805 5.370826 19 H 2.969786 3.078061 2.205243 1.094269 2.201022 20 H 2.621977 2.204287 1.095875 2.211796 3.193242 21 H 2.178521 1.109360 2.153305 3.044651 2.749168 22 H 1.107999 2.168147 3.432630 4.065125 3.418378 23 H 2.177694 3.229026 4.077924 3.472262 2.163242 24 H 2.943152 2.823745 3.094801 2.144237 1.110489 6 7 8 9 10 6 C 0.000000 7 H 5.021360 0.000000 8 H 2.179804 4.587782 0.000000 9 H 3.531000 2.827420 2.570132 0.000000 10 C 4.408375 1.091929 4.017556 2.897242 0.000000 11 C 3.843052 3.744657 4.605664 4.769858 2.855212 12 H 2.174052 5.503144 4.082622 5.062825 4.765988 13 H 1.107150 5.784988 2.293474 4.295198 5.044550 14 C 4.953787 3.287567 5.230453 5.023511 2.431375 15 C 5.186495 2.143616 5.005675 4.284631 1.410753 16 H 4.266904 4.500119 5.417219 5.556869 3.750097 17 H 5.920202 4.149820 6.275447 6.097576 3.402961 18 H 6.258320 2.498201 5.942571 5.001623 2.157523 19 H 2.689686 4.139133 2.866750 4.006873 3.120226 20 H 3.260235 3.021135 2.341444 2.765016 2.125630 21 H 2.791596 2.838033 3.084478 1.765925 2.799789 22 H 2.166721 4.926633 1.757787 2.404815 4.659707 23 H 1.107097 5.726380 2.967714 4.046130 5.249093 24 H 2.176450 4.228095 3.817806 3.860682 3.760574 11 12 13 14 15 11 C 0.000000 12 H 2.861787 0.000000 13 H 4.223732 2.436067 0.000000 14 C 1.410583 4.257311 5.334118 0.000000 15 C 2.440334 5.020821 5.681298 1.381296 0.000000 16 H 1.094084 2.765439 4.671723 2.131643 3.280298 17 H 2.151194 4.956805 6.237092 1.092175 2.132868 18 H 3.406658 6.083839 6.754191 2.135533 1.090727 19 H 2.133378 2.756047 2.690821 2.863920 3.288847 20 H 3.047345 4.101938 3.518378 3.173286 2.805377 21 H 3.796547 3.803273 3.815533 4.370781 3.993096 22 H 5.328374 4.269704 2.762799 6.104781 5.844218 23 H 4.658583 2.519659 1.764848 5.841504 6.086510 24 H 2.775109 1.766511 3.077543 3.949717 4.327816 16 17 18 19 20 16 H 0.000000 17 H 2.469401 0.000000 18 H 4.126645 2.435096 0.000000 19 H 3.012751 3.749507 4.321461 0.000000 20 H 4.092255 4.191565 3.701547 1.747179 0.000000 21 H 4.321842 5.409158 4.860826 3.608234 3.073721 22 H 5.934417 7.178730 6.781922 4.068116 3.635097 23 H 4.899000 6.783511 7.148624 3.760532 4.303654 24 H 2.825098 4.810033 5.346832 3.065232 3.709754 21 22 23 24 21 H 0.000000 22 H 2.590234 0.000000 23 H 3.146769 2.284080 0.000000 24 H 2.285969 3.587984 2.425295 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313548 -0.781975 0.305125 2 6 0 1.122007 -1.444186 -0.398395 3 6 0 -0.158954 -1.068577 0.289611 4 6 0 -0.083542 1.037617 0.319400 5 6 0 1.158240 1.415643 -0.436389 6 6 0 2.432888 0.742955 0.108248 7 1 0 -1.494733 -2.194847 -0.967471 8 1 0 2.260257 -1.012809 1.388496 9 1 0 1.255843 -2.544841 -0.414172 10 6 0 -1.401566 -1.407695 -0.216458 11 6 0 -1.339908 1.444437 -0.099084 12 1 0 1.293560 2.517841 -0.419211 13 1 0 2.711944 1.213209 1.070938 14 6 0 -2.520555 0.717642 0.160888 15 6 0 -2.559915 -0.661010 0.085057 16 1 0 -1.440598 2.300725 -0.772621 17 1 0 -3.463336 1.267847 0.196725 18 1 0 -3.528172 -1.162086 0.052104 19 1 0 0.066591 0.832742 1.383782 20 1 0 -0.078787 -0.908329 1.370738 21 1 0 1.090419 -1.133760 -1.462969 22 1 0 3.252433 -1.257174 -0.041780 23 1 0 3.268010 0.961322 -0.584970 24 1 0 1.033108 1.151054 -1.507613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4345085 1.1046863 0.8147653 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.1453898871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003186 0.001009 0.004569 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.877535936045E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0025 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 0.005123130 -0.000413112 0.000324419 2 6 0.000243716 -0.001051251 0.000254549 3 6 0.000592217 -0.002683127 -0.000237938 4 6 0.001830186 0.001827968 0.002028783 5 6 0.002092761 0.003215772 0.000389095 6 6 -0.005274111 -0.000932428 -0.000879264 7 1 0.000239617 0.001133248 -0.000247195 8 1 0.000407560 0.000806142 0.000072356 9 1 -0.000313232 0.000071564 0.000578101 10 6 0.000040145 -0.003848253 -0.002082943 11 6 0.000195101 0.004904983 -0.000708535 12 1 0.000042336 -0.000154286 -0.000034222 13 1 -0.000114262 -0.000384362 -0.000125571 14 6 -0.003509110 0.002689195 0.000043860 15 6 -0.001841813 -0.001805094 -0.000135405 16 1 0.000844876 -0.001354733 -0.000851817 17 1 0.000252366 -0.000175887 0.000625327 18 1 0.000282131 -0.000110594 0.000630007 19 1 -0.000053722 -0.001079757 0.000489063 20 1 -0.000331338 0.000175308 0.000592593 21 1 -0.000211550 -0.000597957 -0.000253408 22 1 -0.000258333 -0.000146653 -0.000492270 23 1 -0.000267175 -0.000134245 -0.000054343 24 1 -0.000011497 0.000047559 0.000074757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274111 RMS 0.001538271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006537732 RMS 0.001303030 Search for a saddle point. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08341 -0.00073 0.00447 0.00650 0.01069 Eigenvalues --- 0.01521 0.01690 0.02010 0.02214 0.02561 Eigenvalues --- 0.02683 0.02791 0.02873 0.02916 0.03037 Eigenvalues --- 0.03302 0.03408 0.03672 0.04248 0.05141 Eigenvalues --- 0.06082 0.07039 0.07426 0.07575 0.07783 Eigenvalues --- 0.08214 0.08801 0.09014 0.09443 0.10348 Eigenvalues --- 0.10918 0.11067 0.11119 0.11489 0.11710 Eigenvalues --- 0.12028 0.12948 0.13878 0.15552 0.16670 Eigenvalues --- 0.18995 0.21222 0.25016 0.25222 0.25326 Eigenvalues --- 0.25334 0.25404 0.25471 0.26555 0.26676 Eigenvalues --- 0.27051 0.27182 0.27391 0.27487 0.27748 Eigenvalues --- 0.29608 0.33296 0.35565 0.38957 0.39971 Eigenvalues --- 0.41219 0.44503 0.46988 0.48107 0.73384 Eigenvalues --- 0.74483 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D38 D37 1 0.35300 0.32391 0.23547 -0.22954 -0.19759 D23 D21 D50 A16 A13 1 0.19292 0.19071 -0.18760 -0.18280 -0.17416 RFO step: Lambda0=2.760651369D-04 Lambda=-1.86830829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10880132 RMS(Int)= 0.00551944 Iteration 2 RMS(Cart)= 0.00745898 RMS(Int)= 0.00125537 Iteration 3 RMS(Cart)= 0.00002290 RMS(Int)= 0.00125521 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00125521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89889 0.00241 0.00000 0.00061 0.00030 2.89919 R2 2.91436 0.00158 0.00000 -0.00505 -0.00577 2.90859 R3 2.09565 -0.00017 0.00000 0.00241 0.00241 2.09806 R4 2.09382 0.00003 0.00000 -0.00488 -0.00488 2.08894 R5 2.83792 0.00084 0.00000 0.00151 0.00185 2.83978 R6 2.09547 -0.00016 0.00000 0.00052 0.00052 2.09599 R7 2.09639 0.00003 0.00000 0.00044 0.00044 2.09682 R8 2.61520 0.00173 0.00000 0.00954 0.00942 2.62462 R9 2.07090 0.00056 0.00000 0.00158 0.00158 2.07248 R10 2.83846 0.00025 0.00000 0.00409 0.00417 2.84262 R11 2.61786 0.00172 0.00000 0.01396 0.01363 2.63148 R12 2.06787 0.00075 0.00000 -0.00306 -0.00306 2.06480 R13 2.91157 -0.00064 0.00000 -0.01879 -0.01921 2.89235 R14 2.09874 -0.00015 0.00000 0.00171 0.00171 2.10045 R15 2.09852 -0.00008 0.00000 0.00221 0.00221 2.10073 R16 2.09221 -0.00028 0.00000 0.00072 0.00072 2.09293 R17 2.09211 -0.00019 0.00000 0.00738 0.00738 2.09950 R18 2.06345 -0.00060 0.00000 -0.00439 -0.00439 2.05905 R19 2.66594 0.00452 0.00000 -0.00154 -0.00103 2.66491 R20 2.66562 0.00429 0.00000 -0.00601 -0.00570 2.65991 R21 2.06752 -0.00074 0.00000 -0.00322 -0.00322 2.06430 R22 2.61027 0.00654 0.00000 0.02246 0.02323 2.63350 R23 2.06391 -0.00024 0.00000 -0.00543 -0.00543 2.05849 R24 2.06118 -0.00023 0.00000 -0.00106 -0.00106 2.06011 A1 2.01352 -0.00044 0.00000 -0.01884 -0.02236 1.99116 A2 1.89742 0.00104 0.00000 0.00957 0.00961 1.90702 A3 1.90653 -0.00051 0.00000 0.00742 0.00869 1.91522 A4 1.91161 -0.00116 0.00000 -0.03087 -0.03083 1.88077 A5 1.89498 0.00104 0.00000 0.03070 0.03280 1.92778 A6 1.83104 0.00007 0.00000 0.00416 0.00389 1.83493 A7 1.92246 0.00082 0.00000 0.02157 0.01833 1.94080 A8 1.91905 0.00069 0.00000 0.00178 0.00266 1.92172 A9 1.91922 -0.00076 0.00000 -0.00514 -0.00409 1.91513 A10 1.93663 -0.00014 0.00000 -0.01314 -0.01131 1.92532 A11 1.92342 -0.00072 0.00000 -0.00894 -0.00886 1.91456 A12 1.84163 0.00006 0.00000 0.00277 0.00227 1.84390 A13 2.13775 0.00225 0.00000 -0.01906 -0.01761 2.12014 A14 2.01102 -0.00060 0.00000 0.00907 0.00855 2.01957 A15 2.05136 -0.00095 0.00000 -0.00608 -0.00735 2.04401 A16 2.12218 0.00012 0.00000 -0.04149 -0.03856 2.08362 A17 2.00769 0.00017 0.00000 0.01968 0.01893 2.02662 A18 2.06377 0.00031 0.00000 0.02126 0.01980 2.08357 A19 1.97817 -0.00106 0.00000 0.00990 0.00580 1.98397 A20 1.92060 0.00039 0.00000 -0.00431 -0.00220 1.91840 A21 1.90950 0.00029 0.00000 -0.00077 -0.00034 1.90915 A22 1.90395 0.00097 0.00000 -0.00199 -0.00077 1.90319 A23 1.90730 -0.00038 0.00000 -0.00362 -0.00249 1.90481 A24 1.83911 -0.00015 0.00000 0.00006 -0.00048 1.83864 A25 1.99634 0.00531 0.00000 0.06264 0.05720 2.05354 A26 1.90550 -0.00186 0.00000 -0.01396 -0.01365 1.89185 A27 1.91064 -0.00154 0.00000 -0.02104 -0.01839 1.89225 A28 1.90757 -0.00154 0.00000 -0.00493 -0.00332 1.90425 A29 1.89294 -0.00160 0.00000 -0.02472 -0.02309 1.86985 A30 1.84476 0.00091 0.00000 -0.00294 -0.00408 1.84068 A31 2.09991 0.00076 0.00000 -0.00201 -0.00151 2.09840 A32 2.12869 -0.00153 0.00000 -0.00496 -0.00579 2.12290 A33 2.04709 0.00067 0.00000 0.00555 0.00572 2.05281 A34 2.15568 -0.00194 0.00000 0.01002 0.00653 2.16220 A35 2.09356 0.00025 0.00000 -0.03136 -0.03135 2.06221 A36 2.02605 0.00155 0.00000 0.00980 0.00901 2.03506 A37 2.12703 0.00111 0.00000 -0.00313 -0.00517 2.12186 A38 2.05894 -0.00041 0.00000 0.01215 0.01282 2.07175 A39 2.07146 -0.00058 0.00000 0.00030 0.00068 2.07215 A40 2.11368 0.00272 0.00000 0.02735 0.02563 2.13930 A41 2.07064 -0.00135 0.00000 -0.00731 -0.00684 2.06379 A42 2.07770 -0.00128 0.00000 -0.01243 -0.01207 2.06563 D1 -1.24639 0.00161 0.00000 0.01360 0.01595 -1.23044 D2 2.89724 0.00078 0.00000 0.01457 0.01607 2.91330 D3 0.87674 0.00075 0.00000 0.01315 0.01415 0.89089 D4 0.90818 0.00060 0.00000 -0.03311 -0.03243 0.87574 D5 -1.23139 -0.00023 0.00000 -0.03215 -0.03232 -1.26370 D6 3.03131 -0.00027 0.00000 -0.03356 -0.03424 2.99707 D7 2.89698 0.00096 0.00000 -0.01920 -0.01790 2.87909 D8 0.75742 0.00013 0.00000 -0.01824 -0.01778 0.73964 D9 -1.26307 0.00010 0.00000 -0.01965 -0.01970 -1.28277 D10 0.27041 0.00024 0.00000 0.14107 0.14064 0.41106 D11 2.41372 0.00056 0.00000 0.16819 0.16703 2.58075 D12 -1.85773 -0.00023 0.00000 0.14533 0.14514 -1.71259 D13 -1.87664 0.00010 0.00000 0.16672 0.16695 -1.70970 D14 0.26667 0.00042 0.00000 0.19385 0.19333 0.46000 D15 2.27840 -0.00037 0.00000 0.17098 0.17144 2.44984 D16 2.41637 0.00007 0.00000 0.16151 0.16163 2.57800 D17 -1.72350 0.00039 0.00000 0.18864 0.18801 -1.53549 D18 0.28823 -0.00040 0.00000 0.16577 0.16612 0.45435 D19 3.01852 -0.00246 0.00000 -0.09077 -0.09131 2.92721 D20 -0.56086 -0.00100 0.00000 -0.13178 -0.13153 -0.69239 D21 -1.13548 -0.00112 0.00000 -0.08267 -0.08313 -1.21861 D22 1.56832 0.00034 0.00000 -0.12367 -0.12335 1.44497 D23 0.89789 -0.00157 0.00000 -0.09264 -0.09234 0.80555 D24 -2.68150 -0.00011 0.00000 -0.13365 -0.13256 -2.81406 D25 0.30894 0.00057 0.00000 -0.05939 -0.05772 0.25121 D26 -2.69787 0.00133 0.00000 -0.04707 -0.04472 -2.74259 D27 -2.38538 -0.00102 0.00000 -0.02094 -0.02065 -2.40603 D28 0.89100 -0.00027 0.00000 -0.00862 -0.00764 0.88336 D29 -3.03601 0.00208 0.00000 0.00238 0.00328 -3.03273 D30 1.11003 0.00128 0.00000 0.00116 0.00181 1.11184 D31 -0.90273 0.00107 0.00000 0.00396 0.00382 -0.89891 D32 0.55574 0.00057 0.00000 -0.00289 -0.00300 0.55274 D33 -1.58141 -0.00022 0.00000 -0.00411 -0.00447 -1.58588 D34 2.68902 -0.00043 0.00000 -0.00131 -0.00247 2.68655 D35 2.64713 -0.00130 0.00000 -0.09058 -0.09204 2.55510 D36 -0.35428 -0.00018 0.00000 0.01058 0.00837 -0.34592 D37 -0.95846 0.00021 0.00000 -0.08624 -0.08644 -1.04489 D38 2.32331 0.00133 0.00000 0.01492 0.01397 2.33728 D39 0.86786 -0.00050 0.00000 -0.15965 -0.16149 0.70637 D40 -1.27433 -0.00065 0.00000 -0.18197 -0.18279 -1.45712 D41 3.00566 -0.00005 0.00000 -0.16254 -0.16415 2.84151 D42 3.01422 -0.00001 0.00000 -0.15982 -0.16088 2.85334 D43 0.87204 -0.00017 0.00000 -0.18214 -0.18218 0.68986 D44 -1.13117 0.00044 0.00000 -0.16271 -0.16353 -1.29470 D45 -1.26664 0.00013 0.00000 -0.16280 -0.16320 -1.42985 D46 2.87436 -0.00002 0.00000 -0.18512 -0.18451 2.68985 D47 0.87115 0.00058 0.00000 -0.16569 -0.16586 0.70529 D48 0.68240 -0.00009 0.00000 -0.02463 -0.02386 0.65854 D49 -2.68095 0.00015 0.00000 0.01295 0.01284 -2.66811 D50 -2.32829 0.00063 0.00000 -0.01214 -0.01067 -2.33896 D51 0.59155 0.00087 0.00000 0.02544 0.02603 0.61757 D52 -0.69867 0.00051 0.00000 0.10942 0.10888 -0.58979 D53 2.68811 0.00007 0.00000 0.06570 0.06576 2.75387 D54 2.30773 -0.00065 0.00000 0.00878 0.00692 2.31465 D55 -0.58868 -0.00109 0.00000 -0.03493 -0.03620 -0.62488 D56 0.03570 -0.00021 0.00000 -0.00507 -0.00538 0.03032 D57 -2.88326 -0.00045 0.00000 -0.04346 -0.04277 -2.92603 D58 2.93041 0.00026 0.00000 0.04054 0.03939 2.96980 D59 0.01145 0.00002 0.00000 0.00215 0.00200 0.01346 Item Value Threshold Converged? Maximum Force 0.006538 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.450523 0.001800 NO RMS Displacement 0.107502 0.001200 NO Predicted change in Energy=-1.394485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310235 1.458651 0.512527 2 6 0 -2.531124 0.819497 -0.161738 3 6 0 -3.804087 1.214354 0.532447 4 6 0 -3.678950 3.285546 0.772757 5 6 0 -2.486079 3.746277 -0.019430 6 6 0 -1.201146 2.979508 0.302520 7 1 0 -5.138738 0.285071 -0.880075 8 1 0 -1.354961 1.270072 1.605725 9 1 0 -2.425613 -0.284557 -0.173775 10 6 0 -5.046825 0.969740 -0.037449 11 6 0 -4.935770 3.810399 0.482846 12 1 0 -2.313781 4.830911 0.151860 13 1 0 -0.729533 3.423442 1.200925 14 6 0 -6.135152 3.082251 0.594758 15 6 0 -6.186980 1.715800 0.326044 16 1 0 -4.986391 4.755458 -0.062682 17 1 0 -7.070237 3.628939 0.710216 18 1 0 -7.164954 1.244165 0.228125 19 1 0 -3.473119 2.911829 1.778664 20 1 0 -3.755782 1.256149 1.627295 21 1 0 -2.574893 1.127587 -1.226801 22 1 0 -0.388087 0.954296 0.170159 23 1 0 -0.489781 3.168822 -0.529618 24 1 0 -2.704996 3.651024 -1.105150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534184 0.000000 3 C 2.505868 1.502744 0.000000 4 C 3.002678 2.876141 2.088838 0.000000 5 C 2.626560 2.930584 2.907292 1.504252 0.000000 6 C 1.539159 2.578764 3.153401 2.540531 1.530568 7 H 4.239583 2.757041 2.154084 3.723666 4.444914 8 H 1.110246 2.170324 2.674556 3.186989 3.170512 9 H 2.180332 1.109149 2.155382 3.900309 4.034241 10 C 3.808360 2.523247 1.388890 2.808999 3.777155 11 C 4.321586 3.891440 2.832422 1.392521 2.501476 12 H 3.536852 4.029519 3.930056 2.153451 1.111511 13 H 2.161368 3.447189 3.844452 2.983522 2.163086 14 C 5.091430 4.322194 2.987773 2.471020 3.759507 15 C 4.887079 3.795600 2.443815 2.992302 4.235429 16 H 4.971310 4.640037 3.780402 2.137288 2.696642 17 H 6.158478 5.408957 4.065656 3.409202 4.643345 18 H 5.865545 4.669552 3.374748 4.076283 5.311658 19 H 2.897049 3.005057 2.131670 1.092648 2.214428 20 H 2.695258 2.211581 1.096709 2.203313 3.244162 21 H 2.175827 1.109592 2.147883 3.142287 2.884991 22 H 1.105417 2.172771 3.444987 4.077699 3.497523 23 H 2.164231 3.133966 3.991560 3.446826 2.139849 24 H 3.060839 2.989615 3.134818 2.146788 1.111659 6 7 8 9 10 6 C 0.000000 7 H 4.915603 0.000000 8 H 2.155035 4.633185 0.000000 9 H 3.518564 2.860836 2.594183 0.000000 10 C 4.352470 1.089604 4.052170 2.909054 0.000000 11 C 3.830185 3.785061 4.531701 4.847752 2.890049 12 H 2.165259 5.450682 3.963916 5.127041 4.734343 13 H 1.107532 5.798364 2.278602 4.302992 5.117933 14 C 4.943721 3.315447 5.211168 5.068207 2.459034 15 C 5.143545 2.144882 5.018433 4.289420 1.410208 16 H 4.197077 4.547054 5.302715 5.654350 3.786284 17 H 5.918970 4.176262 6.247445 6.137542 3.424111 18 H 6.211598 2.500703 5.971136 4.995985 2.152280 19 H 2.710248 4.091826 2.685492 3.889237 3.089746 20 H 3.354275 3.023650 2.400959 2.717899 2.126075 21 H 2.766878 2.720911 3.087352 1.767851 2.747712 22 H 2.186337 4.911165 1.759378 2.409265 4.663387 23 H 1.111005 5.481938 2.985544 3.974908 5.083782 24 H 2.166571 4.159736 3.852320 4.053925 3.716643 11 12 13 14 15 11 C 0.000000 12 H 2.832989 0.000000 13 H 4.284601 2.364602 0.000000 14 C 1.407565 4.225736 5.450189 0.000000 15 C 2.444884 4.973523 5.784910 1.393587 0.000000 16 H 1.092382 2.682270 4.635926 2.133424 3.291207 17 H 2.154199 4.937649 6.362983 1.089304 2.141923 18 H 3.408768 6.033609 6.863689 2.138568 1.090165 19 H 2.150796 2.770095 2.850051 2.918406 3.302368 20 H 3.037487 4.127371 3.746616 3.172094 2.795578 21 H 3.961580 3.960239 3.817088 4.451319 3.975487 22 H 5.379268 4.328599 2.697359 6.143064 5.850756 23 H 4.604729 2.560064 1.765528 5.756903 5.941507 24 H 2.742898 1.767840 3.045033 3.870292 4.232922 16 17 18 19 20 16 H 0.000000 17 H 2.491752 0.000000 18 H 4.142448 2.434857 0.000000 19 H 3.013223 3.820352 4.337616 0.000000 20 H 4.076221 4.178131 3.685141 1.686442 0.000000 21 H 4.509096 5.496992 4.816540 3.608760 3.091422 22 H 5.970548 7.217791 6.783311 3.992073 3.681811 23 H 4.791133 6.712027 6.988305 3.780809 4.356300 24 H 2.740672 4.727724 5.240402 3.074541 3.782305 21 22 23 24 21 H 0.000000 22 H 2.600701 0.000000 23 H 3.000066 2.324683 0.000000 24 H 2.529715 3.777144 2.339003 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344564 -0.725232 0.327821 2 6 0 1.169966 -1.475036 -0.313922 3 6 0 -0.136676 -1.075311 0.311495 4 6 0 -0.103844 1.012575 0.365334 5 6 0 1.090116 1.451860 -0.437328 6 6 0 2.396388 0.773909 -0.017000 7 1 0 -1.392784 -2.185092 -1.041524 8 1 0 2.277890 -0.816591 1.432291 9 1 0 1.321305 -2.570047 -0.223041 10 6 0 -1.352247 -1.424124 -0.262729 11 6 0 -1.372912 1.453924 -0.000441 12 1 0 1.212707 2.553977 -0.361390 13 1 0 2.824587 1.316922 0.848107 14 6 0 -2.543780 0.687151 0.149115 15 6 0 -2.531746 -0.698873 0.004630 16 1 0 -1.447660 2.343031 -0.630681 17 1 0 -3.503459 1.200686 0.192463 18 1 0 -3.486359 -1.219612 -0.072861 19 1 0 0.089763 0.740091 1.405597 20 1 0 -0.120000 -0.933242 1.398835 21 1 0 1.142548 -1.266096 -1.403319 22 1 0 3.295758 -1.217598 0.054413 23 1 0 3.121738 0.918538 -0.846025 24 1 0 0.904998 1.249977 -1.514713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4026348 1.1106968 0.8136582 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9462139360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.001803 -0.001064 -0.009503 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.883150005782E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0025 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 -0.004368154 0.001796660 0.004061252 2 6 0.000202401 -0.000315867 -0.001098507 3 6 -0.000416504 -0.000084569 -0.000701824 4 6 0.002131158 -0.002147017 -0.000314802 5 6 -0.002746697 0.000689116 0.001657370 6 6 0.007944258 -0.000140004 -0.003235023 7 1 -0.000493677 -0.000574953 0.000135399 8 1 0.000081726 -0.001964873 -0.000237004 9 1 0.000109059 0.000149127 0.000523592 10 6 -0.003430320 0.003922581 -0.000671198 11 6 -0.002004230 -0.002803359 -0.006352507 12 1 -0.000052440 -0.000268050 -0.000256625 13 1 0.000113219 -0.000109754 0.000613529 14 6 0.003251406 -0.005047744 0.002645226 15 6 -0.000220348 0.002021237 0.001955607 16 1 -0.001478905 0.001450145 0.001226514 17 1 -0.000214673 0.000135825 -0.000677312 18 1 -0.000211321 0.000408278 -0.001251346 19 1 0.000480205 0.004043247 0.002119776 20 1 0.000492786 -0.001980916 0.000340430 21 1 0.000664619 -0.000411913 -0.000338294 22 1 0.000106575 0.001564683 -0.001358116 23 1 0.000772100 -0.000069840 0.000612275 24 1 -0.000712243 -0.000262039 0.000601588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944258 RMS 0.002078450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005050675 RMS 0.001399701 Search for a saddle point. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08337 -0.00225 0.00478 0.00642 0.01071 Eigenvalues --- 0.01524 0.01710 0.02027 0.02232 0.02546 Eigenvalues --- 0.02694 0.02825 0.02894 0.03002 0.03184 Eigenvalues --- 0.03332 0.03416 0.03712 0.04287 0.05128 Eigenvalues --- 0.06090 0.07032 0.07424 0.07573 0.07786 Eigenvalues --- 0.08229 0.08816 0.09019 0.09475 0.10322 Eigenvalues --- 0.10904 0.10966 0.11127 0.11548 0.11795 Eigenvalues --- 0.12109 0.12950 0.13733 0.15499 0.16370 Eigenvalues --- 0.18958 0.21378 0.25037 0.25227 0.25325 Eigenvalues --- 0.25335 0.25403 0.25466 0.26525 0.26652 Eigenvalues --- 0.27032 0.27160 0.27382 0.27484 0.27758 Eigenvalues --- 0.29845 0.33246 0.35614 0.38819 0.40132 Eigenvalues --- 0.41227 0.44470 0.47212 0.48190 0.73664 Eigenvalues --- 0.74440 Eigenvectors required to have negative eigenvalues: D27 D28 D19 D38 D37 1 0.34730 0.31889 0.23492 -0.23384 -0.19978 D50 D23 D21 A16 A13 1 -0.19179 0.19103 0.18742 -0.18450 -0.17202 RFO step: Lambda0=2.088405068D-06 Lambda=-3.39340451D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08599898 RMS(Int)= 0.00408994 Iteration 2 RMS(Cart)= 0.00591685 RMS(Int)= 0.00115326 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00115314 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00115314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89919 0.00214 0.00000 0.00811 0.00747 2.90666 R2 2.90859 0.00119 0.00000 -0.00481 -0.00520 2.90339 R3 2.09806 0.00010 0.00000 -0.00481 -0.00481 2.09325 R4 2.08894 -0.00020 0.00000 0.00554 0.00554 2.09448 R5 2.83978 0.00102 0.00000 -0.00220 -0.00193 2.83784 R6 2.09599 -0.00014 0.00000 0.00260 0.00260 2.09859 R7 2.09682 0.00018 0.00000 -0.00508 -0.00508 2.09175 R8 2.62462 0.00165 0.00000 -0.00162 -0.00209 2.62253 R9 2.07248 0.00029 0.00000 0.00568 0.00568 2.07816 R10 2.84262 -0.00068 0.00000 -0.00449 -0.00454 2.83809 R11 2.63148 0.00280 0.00000 0.00795 0.00800 2.63948 R12 2.06480 0.00066 0.00000 0.00447 0.00447 2.06927 R13 2.89235 0.00348 0.00000 0.01677 0.01675 2.90910 R14 2.10045 -0.00031 0.00000 -0.00188 -0.00188 2.09858 R15 2.10073 -0.00042 0.00000 -0.00138 -0.00138 2.09935 R16 2.09293 0.00050 0.00000 -0.00010 -0.00010 2.09283 R17 2.09950 0.00002 0.00000 -0.00359 -0.00359 2.09590 R18 2.05905 0.00030 0.00000 0.00114 0.00114 2.06020 R19 2.66491 -0.00294 0.00000 -0.00379 -0.00345 2.66146 R20 2.65991 -0.00051 0.00000 -0.00025 0.00006 2.65997 R21 2.06430 0.00071 0.00000 0.00367 0.00367 2.06798 R22 2.63350 -0.00505 0.00000 -0.01526 -0.01459 2.61891 R23 2.05849 0.00018 0.00000 0.00541 0.00541 2.06390 R24 2.06011 0.00013 0.00000 -0.00036 -0.00036 2.05975 A1 1.99116 0.00275 0.00000 -0.00133 -0.00701 1.98415 A2 1.90702 -0.00155 0.00000 -0.00148 -0.00104 1.90599 A3 1.91522 -0.00045 0.00000 -0.00622 -0.00475 1.91047 A4 1.88077 0.00160 0.00000 0.04964 0.05146 1.93223 A5 1.92778 -0.00303 0.00000 -0.04134 -0.04000 1.88778 A6 1.83493 0.00055 0.00000 0.00256 0.00239 1.83732 A7 1.94080 0.00110 0.00000 -0.02160 -0.02500 1.91580 A8 1.92172 -0.00027 0.00000 -0.00896 -0.00746 1.91426 A9 1.91513 -0.00085 0.00000 0.00952 0.00953 1.92466 A10 1.92532 -0.00103 0.00000 -0.01316 -0.01278 1.91254 A11 1.91456 0.00082 0.00000 0.03670 0.03796 1.95253 A12 1.84390 0.00018 0.00000 -0.00089 -0.00121 1.84269 A13 2.12014 0.00340 0.00000 0.04524 0.04681 2.16695 A14 2.01957 -0.00237 0.00000 -0.03501 -0.03590 1.98367 A15 2.04401 -0.00103 0.00000 -0.01644 -0.01644 2.02757 A16 2.08362 0.00239 0.00000 0.01523 0.01651 2.10013 A17 2.02662 -0.00154 0.00000 -0.02614 -0.02801 1.99861 A18 2.08357 -0.00119 0.00000 -0.01888 -0.02014 2.06344 A19 1.98397 0.00045 0.00000 0.01449 0.01252 1.99649 A20 1.91840 -0.00068 0.00000 -0.00135 -0.00074 1.91766 A21 1.90915 -0.00011 0.00000 -0.00831 -0.00777 1.90139 A22 1.90319 0.00099 0.00000 0.00235 0.00358 1.90677 A23 1.90481 -0.00077 0.00000 -0.00782 -0.00794 1.89687 A24 1.83864 0.00008 0.00000 -0.00053 -0.00079 1.83785 A25 2.05354 -0.00443 0.00000 -0.05273 -0.05698 1.99656 A26 1.89185 0.00176 0.00000 0.01398 0.01520 1.90705 A27 1.89225 0.00046 0.00000 0.01318 0.01466 1.90691 A28 1.90425 0.00124 0.00000 0.01543 0.01733 1.92158 A29 1.86985 0.00205 0.00000 0.01779 0.01843 1.88828 A30 1.84068 -0.00078 0.00000 -0.00323 -0.00418 1.83650 A31 2.09840 0.00046 0.00000 0.01189 0.01228 2.11068 A32 2.12290 -0.00005 0.00000 -0.01493 -0.01648 2.10642 A33 2.05281 -0.00034 0.00000 0.00723 0.00785 2.06066 A34 2.16220 0.00170 0.00000 -0.00054 -0.00412 2.15809 A35 2.06221 0.00094 0.00000 0.03517 0.03519 2.09739 A36 2.03506 -0.00215 0.00000 -0.01607 -0.01615 2.01891 A37 2.12186 0.00251 0.00000 0.00267 0.00164 2.12350 A38 2.07175 -0.00122 0.00000 -0.01451 -0.01508 2.05667 A39 2.07215 -0.00158 0.00000 -0.00187 -0.00270 2.06944 A40 2.13930 -0.00160 0.00000 -0.03124 -0.03193 2.10737 A41 2.06379 0.00083 0.00000 0.01291 0.01255 2.07634 A42 2.06563 0.00052 0.00000 0.01127 0.01147 2.07710 D1 -1.23044 -0.00269 0.00000 -0.14612 -0.14556 -1.37600 D2 2.91330 -0.00194 0.00000 -0.10844 -0.10829 2.80501 D3 0.89089 -0.00151 0.00000 -0.10773 -0.10802 0.78287 D4 0.87574 0.00009 0.00000 -0.08431 -0.08453 0.79121 D5 -1.26370 0.00083 0.00000 -0.04663 -0.04726 -1.31097 D6 2.99707 0.00127 0.00000 -0.04592 -0.04699 2.95008 D7 2.87909 -0.00036 0.00000 -0.08550 -0.08485 2.79423 D8 0.73964 0.00038 0.00000 -0.04782 -0.04759 0.69205 D9 -1.28277 0.00082 0.00000 -0.04711 -0.04732 -1.33009 D10 0.41106 0.00072 0.00000 0.20278 0.20124 0.61230 D11 2.58075 0.00055 0.00000 0.19574 0.19459 2.77534 D12 -1.71259 0.00077 0.00000 0.20587 0.20544 -1.50716 D13 -1.70970 -0.00024 0.00000 0.16975 0.16904 -1.54066 D14 0.46000 -0.00041 0.00000 0.16271 0.16239 0.62239 D15 2.44984 -0.00019 0.00000 0.17284 0.17324 2.62307 D16 2.57800 -0.00021 0.00000 0.16071 0.15991 2.73791 D17 -1.53549 -0.00038 0.00000 0.15367 0.15326 -1.38224 D18 0.45435 -0.00016 0.00000 0.16380 0.16410 0.61845 D19 2.92721 -0.00003 0.00000 -0.02228 -0.02476 2.90245 D20 -0.69239 -0.00041 0.00000 -0.04201 -0.04355 -0.73594 D21 -1.21861 -0.00034 0.00000 -0.05763 -0.05890 -1.27751 D22 1.44497 -0.00072 0.00000 -0.07736 -0.07769 1.36728 D23 0.80555 -0.00024 0.00000 -0.04482 -0.04557 0.75998 D24 -2.81406 -0.00062 0.00000 -0.06454 -0.06436 -2.87842 D25 0.25121 0.00019 0.00000 -0.03884 -0.03934 0.21187 D26 -2.74259 -0.00031 0.00000 -0.07347 -0.07316 -2.81575 D27 -2.40603 0.00090 0.00000 -0.01436 -0.01568 -2.42171 D28 0.88336 0.00040 0.00000 -0.04899 -0.04950 0.83385 D29 -3.03273 0.00123 0.00000 0.00734 0.00919 -3.02354 D30 1.11184 0.00012 0.00000 -0.00499 -0.00394 1.10789 D31 -0.89891 0.00047 0.00000 0.00111 0.00177 -0.89714 D32 0.55274 0.00237 0.00000 0.08209 0.08300 0.63573 D33 -1.58588 0.00126 0.00000 0.06977 0.06986 -1.51602 D34 2.68655 0.00161 0.00000 0.07587 0.07558 2.76213 D35 2.55510 0.00094 0.00000 0.05311 0.05384 2.60893 D36 -0.34592 -0.00125 0.00000 -0.03768 -0.03832 -0.38424 D37 -1.04489 -0.00028 0.00000 -0.02555 -0.02416 -1.06905 D38 2.33728 -0.00247 0.00000 -0.11634 -0.11632 2.22096 D39 0.70637 0.00071 0.00000 -0.13065 -0.13097 0.57540 D40 -1.45712 0.00065 0.00000 -0.12248 -0.12273 -1.57985 D41 2.84151 -0.00010 0.00000 -0.13539 -0.13644 2.70507 D42 2.85334 0.00089 0.00000 -0.12055 -0.12033 2.73301 D43 0.68986 0.00083 0.00000 -0.11238 -0.11209 0.57776 D44 -1.29470 0.00008 0.00000 -0.12529 -0.12580 -1.42050 D45 -1.42985 0.00110 0.00000 -0.12413 -0.12362 -1.55347 D46 2.68985 0.00105 0.00000 -0.11596 -0.11539 2.57446 D47 0.70529 0.00030 0.00000 -0.12887 -0.12910 0.57620 D48 0.65854 0.00132 0.00000 0.04945 0.04737 0.70591 D49 -2.66811 -0.00022 0.00000 0.00610 0.00457 -2.66354 D50 -2.33896 0.00077 0.00000 0.01525 0.01406 -2.32490 D51 0.61757 -0.00077 0.00000 -0.02811 -0.02875 0.58883 D52 -0.58979 -0.00350 0.00000 -0.11760 -0.11611 -0.70590 D53 2.75387 -0.00165 0.00000 -0.03876 -0.03866 2.71521 D54 2.31465 -0.00096 0.00000 -0.02165 -0.02128 2.29337 D55 -0.62488 0.00089 0.00000 0.05719 0.05617 -0.56871 D56 0.03032 0.00015 0.00000 0.05717 0.05616 0.08648 D57 -2.92603 0.00166 0.00000 0.10041 0.09887 -2.82715 D58 2.96980 -0.00165 0.00000 -0.02311 -0.02322 2.94658 D59 0.01346 -0.00014 0.00000 0.02013 0.01950 0.03295 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.389612 0.001800 NO RMS Displacement 0.086770 0.001200 NO Predicted change in Energy=-2.719084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359450 1.496409 0.599242 2 6 0 -2.516264 0.830810 -0.165364 3 6 0 -3.825020 1.199397 0.472183 4 6 0 -3.654409 3.266512 0.756744 5 6 0 -2.470263 3.743333 -0.034452 6 6 0 -1.164420 2.980673 0.253595 7 1 0 -5.165640 0.374798 -1.008600 8 1 0 -1.518869 1.365333 1.687544 9 1 0 -2.390930 -0.272465 -0.146874 10 6 0 -5.064143 0.996714 -0.118952 11 6 0 -4.928995 3.773506 0.493472 12 1 0 -2.308298 4.827290 0.144593 13 1 0 -0.606872 3.476287 1.072142 14 6 0 -6.114503 3.037108 0.676822 15 6 0 -6.199317 1.697288 0.332847 16 1 0 -5.043948 4.740591 -0.005610 17 1 0 -7.039632 3.593102 0.843673 18 1 0 -7.183072 1.244811 0.208214 19 1 0 -3.421592 2.956886 1.780941 20 1 0 -3.802394 1.176159 1.571421 21 1 0 -2.483641 1.115822 -1.234448 22 1 0 -0.414008 0.962658 0.376333 23 1 0 -0.509933 3.065755 -0.637764 24 1 0 -2.701600 3.656456 -1.117549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538136 0.000000 3 C 2.486643 1.501721 0.000000 4 C 2.902569 2.842235 2.093573 0.000000 5 C 2.585371 2.915827 2.926373 1.501850 0.000000 6 C 1.536407 2.573891 3.209286 2.556347 1.539431 7 H 4.281384 2.817479 2.161005 3.709753 4.422788 8 H 1.107698 2.171123 2.612081 3.006892 3.086310 9 H 2.179347 1.110525 2.146211 3.864875 4.018155 10 C 3.806606 2.553697 1.387785 2.811793 3.778793 11 C 4.235328 3.861968 2.800938 1.396755 2.514951 12 H 3.493106 4.013873 3.945805 2.150064 1.110519 13 H 2.170236 3.489376 3.987563 3.070988 2.183596 14 C 4.999029 4.303992 2.942922 2.472059 3.779570 15 C 4.851353 3.816265 2.429937 3.019719 4.269315 16 H 4.946320 4.658443 3.775464 2.164466 2.760292 17 H 6.059730 5.395301 4.025116 3.402051 4.655406 18 H 5.842155 4.700006 3.368717 4.103611 5.339670 19 H 2.789594 3.021245 2.228086 1.095011 2.195263 20 H 2.648710 2.188565 1.099716 2.248370 3.308139 21 H 2.184279 1.106904 2.172297 3.156107 2.888596 22 H 1.108350 2.174925 3.420561 3.994077 3.482683 23 H 2.171339 3.040314 3.962964 3.445677 2.160091 24 H 3.068312 2.987520 3.134718 2.138428 1.110929 6 7 8 9 10 6 C 0.000000 7 H 4.938975 0.000000 8 H 2.188873 4.642120 0.000000 9 H 3.499658 2.976665 2.609206 0.000000 10 C 4.391210 1.090209 3.996032 2.959335 0.000000 11 C 3.854627 3.723364 4.342126 4.818890 2.846736 12 H 2.174933 5.414697 3.871569 5.108746 4.726252 13 H 1.107480 5.893308 2.380459 4.326893 5.237772 14 C 4.968463 3.290727 4.993620 5.049430 2.428934 15 C 5.196493 2.148709 4.883849 4.314379 1.408384 16 H 4.267931 4.481177 5.165783 5.673552 3.745647 17 H 5.936444 4.159356 6.012811 6.126518 3.401534 18 H 6.264140 2.511492 5.855436 5.039131 2.158344 19 H 2.725468 4.182155 2.482362 3.899672 3.185881 20 H 3.457143 3.026074 2.294287 2.653917 2.116972 21 H 2.726221 2.791637 3.087244 1.766000 2.813807 22 H 2.156517 4.984137 1.761289 2.389036 4.676561 23 H 1.109105 5.390212 3.052285 3.863009 5.029010 24 H 2.167865 4.105197 3.810071 4.058959 3.695001 11 12 13 14 15 11 C 0.000000 12 H 2.846091 0.000000 13 H 4.370806 2.362289 0.000000 14 C 1.407596 4.239719 5.539238 0.000000 15 C 2.439303 4.997237 5.914967 1.385868 0.000000 16 H 1.094327 2.741142 4.737896 2.124537 3.272785 17 H 2.147085 4.939378 6.437876 1.092169 2.135693 18 H 3.399490 6.049928 6.998018 2.138635 1.089974 19 H 2.143993 2.723136 2.948699 2.911577 3.376287 20 H 3.029424 4.195106 3.968781 3.099885 2.747886 21 H 4.003592 3.963268 3.796632 4.530723 4.074403 22 H 5.319746 4.310153 2.615277 6.073654 5.831927 23 H 4.616137 2.636134 1.761167 5.756749 5.931600 24 H 2.751432 1.765939 3.035637 3.905286 4.263333 16 17 18 19 20 16 H 0.000000 17 H 2.453725 0.000000 18 H 4.103907 2.436976 0.000000 19 H 3.000901 3.791233 4.421922 0.000000 20 H 4.090679 4.104990 3.645824 1.833002 0.000000 21 H 4.604798 5.586819 4.917577 3.655385 3.100911 22 H 5.987905 7.143986 6.777028 3.872393 3.599302 23 H 4.874627 6.716377 6.968666 3.786786 4.392194 24 H 2.810400 4.761189 5.259018 3.067414 3.820232 21 22 23 24 21 H 0.000000 22 H 2.627062 0.000000 23 H 2.837921 2.336795 0.000000 24 H 2.552644 3.836835 2.320027 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273487 -0.721547 0.428195 2 6 0 1.153229 -1.486767 -0.296595 3 6 0 -0.180832 -1.086185 0.264637 4 6 0 -0.060129 1.002407 0.343778 5 6 0 1.136973 1.424492 -0.458933 6 6 0 2.448806 0.724658 -0.059967 7 1 0 -1.460536 -2.085575 -1.161378 8 1 0 2.084798 -0.746466 1.519419 9 1 0 1.300053 -2.579468 -0.163505 10 6 0 -1.397727 -1.375436 -0.336567 11 6 0 -1.336329 1.451129 -0.003910 12 1 0 1.271845 2.524361 -0.385796 13 1 0 2.972001 1.312480 0.719293 14 6 0 -2.511716 0.709870 0.220428 15 6 0 -2.559508 -0.659274 0.011173 16 1 0 -1.455919 2.360416 -0.600942 17 1 0 -3.452309 1.258460 0.305085 18 1 0 -3.529906 -1.144376 -0.093930 19 1 0 0.148633 0.802440 1.399941 20 1 0 -0.190074 -0.998571 1.360818 21 1 0 1.211551 -1.309706 -1.387689 22 1 0 3.235583 -1.253166 0.286095 23 1 0 3.127382 0.734910 -0.937203 24 1 0 0.939369 1.224185 -1.533639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4270506 1.1056132 0.8186293 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.1066935446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.002097 0.001512 0.009788 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.885048348987E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0025 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 0.003912708 -0.001842455 -0.002804278 2 6 0.000257425 -0.002806858 0.000700157 3 6 0.002318455 0.005542221 0.002532469 4 6 -0.001609341 -0.001697766 0.001547076 5 6 0.001309780 0.002836531 -0.001448723 6 6 -0.002456302 0.000177197 0.000355849 7 1 0.000177952 -0.000041044 0.000713805 8 1 0.000658731 0.001411882 -0.000070461 9 1 0.000213088 0.000172555 -0.000341683 10 6 -0.000703225 -0.003516143 -0.001328612 11 6 0.000129735 0.001097287 0.002229376 12 1 0.000147286 -0.000154788 -0.000028105 13 1 -0.001224232 -0.000419763 0.000361882 14 6 -0.001466024 0.004777351 -0.001620410 15 6 -0.000010068 -0.002248114 -0.002555902 16 1 0.001951631 -0.001203526 -0.000112337 17 1 -0.000014635 -0.000498678 0.000815933 18 1 0.000233565 -0.000083423 0.000644758 19 1 -0.001307884 -0.002235619 -0.000462428 20 1 -0.000601553 0.001109213 0.000242055 21 1 -0.000991161 0.000523012 0.000305878 22 1 -0.000344352 -0.000818381 0.000139692 23 1 -0.000291636 -0.000109314 0.000291913 24 1 -0.000289945 0.000028626 -0.000107904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005542221 RMS 0.001607770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005499893 RMS 0.001359543 Search for a saddle point. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08284 -0.00066 0.00480 0.00644 0.01072 Eigenvalues --- 0.01529 0.01714 0.02021 0.02242 0.02532 Eigenvalues --- 0.02709 0.02827 0.02890 0.03004 0.03239 Eigenvalues --- 0.03380 0.03497 0.03784 0.04361 0.05252 Eigenvalues --- 0.06104 0.07040 0.07423 0.07574 0.07786 Eigenvalues --- 0.08211 0.08842 0.09009 0.09479 0.10288 Eigenvalues --- 0.10930 0.11060 0.11108 0.11465 0.11645 Eigenvalues --- 0.12206 0.12832 0.13438 0.15259 0.16442 Eigenvalues --- 0.18706 0.21180 0.24982 0.25225 0.25323 Eigenvalues --- 0.25335 0.25398 0.25458 0.26492 0.26628 Eigenvalues --- 0.26975 0.27160 0.27381 0.27459 0.27747 Eigenvalues --- 0.29586 0.33145 0.35592 0.38727 0.39785 Eigenvalues --- 0.41182 0.44423 0.47055 0.48179 0.73447 Eigenvalues --- 0.74327 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 0.34157 0.31026 -0.24252 0.22972 -0.20175 D50 A16 D23 D21 D34 1 -0.19503 -0.19296 0.18317 0.17820 0.17469 RFO step: Lambda0=2.861484878D-04 Lambda=-2.04856911D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08616000 RMS(Int)= 0.00392066 Iteration 2 RMS(Cart)= 0.00535981 RMS(Int)= 0.00098968 Iteration 3 RMS(Cart)= 0.00001399 RMS(Int)= 0.00098961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90666 -0.00128 0.00000 -0.00209 -0.00250 2.90416 R2 2.90339 -0.00125 0.00000 0.00608 0.00531 2.90869 R3 2.09325 -0.00033 0.00000 0.00163 0.00163 2.09487 R4 2.09448 0.00007 0.00000 -0.00166 -0.00166 2.09282 R5 2.83784 0.00129 0.00000 0.00095 0.00102 2.83886 R6 2.09859 -0.00015 0.00000 -0.00150 -0.00150 2.09709 R7 2.09175 -0.00019 0.00000 0.00291 0.00291 2.09466 R8 2.62253 0.00260 0.00000 0.00246 0.00222 2.62476 R9 2.07816 0.00021 0.00000 -0.00362 -0.00362 2.07454 R10 2.83809 0.00258 0.00000 0.00080 0.00115 2.83923 R11 2.63948 -0.00148 0.00000 -0.00616 -0.00632 2.63316 R12 2.06927 -0.00008 0.00000 -0.00097 -0.00097 2.06830 R13 2.90910 -0.00025 0.00000 -0.00375 -0.00403 2.90508 R14 2.09858 -0.00013 0.00000 -0.00003 -0.00003 2.09855 R15 2.09935 0.00016 0.00000 0.00011 0.00011 2.09946 R16 2.09283 -0.00054 0.00000 0.00021 0.00021 2.09305 R17 2.09590 -0.00042 0.00000 -0.00015 -0.00015 2.09576 R18 2.06020 -0.00058 0.00000 0.00016 0.00016 2.06035 R19 2.66146 0.00091 0.00000 0.00062 0.00090 2.66236 R20 2.65997 -0.00066 0.00000 -0.00013 0.00038 2.66036 R21 2.06798 -0.00122 0.00000 -0.00222 -0.00222 2.06575 R22 2.61891 0.00314 0.00000 0.00143 0.00218 2.62109 R23 2.06390 -0.00012 0.00000 -0.00192 -0.00192 2.06198 R24 2.05975 -0.00025 0.00000 0.00025 0.00025 2.06001 A1 1.98415 -0.00183 0.00000 0.02536 0.02035 2.00450 A2 1.90599 0.00118 0.00000 -0.00659 -0.00503 1.90095 A3 1.91047 0.00041 0.00000 -0.00529 -0.00397 1.90650 A4 1.93223 -0.00171 0.00000 -0.02526 -0.02393 1.90830 A5 1.88778 0.00243 0.00000 0.00888 0.01056 1.89833 A6 1.83732 -0.00033 0.00000 0.00135 0.00063 1.83795 A7 1.91580 -0.00038 0.00000 0.02107 0.01863 1.93442 A8 1.91426 -0.00030 0.00000 -0.00182 -0.00070 1.91356 A9 1.92466 0.00093 0.00000 -0.00518 -0.00498 1.91968 A10 1.91254 0.00160 0.00000 0.00626 0.00717 1.91971 A11 1.95253 -0.00182 0.00000 -0.02223 -0.02170 1.93082 A12 1.84269 0.00001 0.00000 0.00121 0.00089 1.84358 A13 2.16695 -0.00550 0.00000 -0.02840 -0.02705 2.13990 A14 1.98367 0.00327 0.00000 0.02019 0.01960 2.00327 A15 2.02757 0.00173 0.00000 0.01316 0.01288 2.04045 A16 2.10013 -0.00519 0.00000 -0.00243 -0.00091 2.09921 A17 1.99861 0.00362 0.00000 0.01335 0.01228 2.01089 A18 2.06344 0.00140 0.00000 0.00450 0.00393 2.06737 A19 1.99649 0.00112 0.00000 -0.00333 -0.00587 1.99063 A20 1.91766 0.00050 0.00000 -0.00083 -0.00004 1.91762 A21 1.90139 -0.00126 0.00000 0.00224 0.00299 1.90438 A22 1.90677 -0.00081 0.00000 -0.00395 -0.00263 1.90414 A23 1.89687 0.00023 0.00000 0.00437 0.00449 1.90136 A24 1.83785 0.00014 0.00000 0.00206 0.00174 1.83959 A25 1.99656 0.00105 0.00000 0.03136 0.02620 2.02277 A26 1.90705 -0.00130 0.00000 -0.00961 -0.00798 1.89908 A27 1.90691 0.00053 0.00000 -0.00831 -0.00675 1.90016 A28 1.92158 -0.00007 0.00000 -0.01296 -0.01120 1.91038 A29 1.88828 -0.00075 0.00000 -0.00768 -0.00627 1.88202 A30 1.83650 0.00052 0.00000 0.00516 0.00430 1.84080 A31 2.11068 -0.00059 0.00000 -0.00940 -0.00885 2.10182 A32 2.10642 0.00053 0.00000 0.01581 0.01448 2.12090 A33 2.06066 0.00000 0.00000 -0.00824 -0.00764 2.05301 A34 2.15809 -0.00072 0.00000 0.00091 -0.00041 2.15767 A35 2.09739 -0.00168 0.00000 -0.01130 -0.01080 2.08659 A36 2.01891 0.00225 0.00000 0.00781 0.00842 2.02733 A37 2.12350 -0.00252 0.00000 0.00058 0.00061 2.12411 A38 2.05667 0.00172 0.00000 0.00615 0.00589 2.06256 A39 2.06944 0.00120 0.00000 0.00122 0.00106 2.07051 A40 2.10737 -0.00014 0.00000 0.01144 0.01130 2.11868 A41 2.07634 0.00009 0.00000 -0.00510 -0.00508 2.07126 A42 2.07710 0.00033 0.00000 -0.00389 -0.00379 2.07331 D1 -1.37600 0.00352 0.00000 0.11011 0.11118 -1.26482 D2 2.80501 0.00197 0.00000 0.09033 0.09081 2.89581 D3 0.78287 0.00159 0.00000 0.09291 0.09300 0.87587 D4 0.79121 0.00086 0.00000 0.09027 0.09051 0.88172 D5 -1.31097 -0.00068 0.00000 0.07049 0.07013 -1.24083 D6 2.95008 -0.00106 0.00000 0.07307 0.07233 3.02241 D7 2.79423 0.00135 0.00000 0.08536 0.08637 2.88060 D8 0.69205 -0.00020 0.00000 0.06559 0.06599 0.75804 D9 -1.33009 -0.00058 0.00000 0.06817 0.06819 -1.26190 D10 0.61230 -0.00107 0.00000 -0.19421 -0.19480 0.41750 D11 2.77534 -0.00142 0.00000 -0.19601 -0.19684 2.57850 D12 -1.50716 -0.00122 0.00000 -0.19961 -0.19965 -1.70681 D13 -1.54066 0.00006 0.00000 -0.18477 -0.18444 -1.72509 D14 0.62239 -0.00029 0.00000 -0.18656 -0.18648 0.43590 D15 2.62307 -0.00009 0.00000 -0.19017 -0.18929 2.43378 D16 2.73791 -0.00001 0.00000 -0.17788 -0.17824 2.55967 D17 -1.38224 -0.00036 0.00000 -0.17967 -0.18028 -1.56252 D18 0.61845 -0.00016 0.00000 -0.18328 -0.18309 0.43536 D19 2.90245 0.00037 0.00000 0.04122 0.03953 2.94198 D20 -0.73594 0.00002 0.00000 0.05733 0.05641 -0.67953 D21 -1.27751 0.00077 0.00000 0.05607 0.05524 -1.22227 D22 1.36728 0.00042 0.00000 0.07217 0.07213 1.43941 D23 0.75998 0.00069 0.00000 0.04815 0.04780 0.80777 D24 -2.87842 0.00034 0.00000 0.06425 0.06468 -2.81373 D25 0.21187 -0.00043 0.00000 0.03724 0.03744 0.24932 D26 -2.81575 0.00010 0.00000 0.05685 0.05744 -2.75831 D27 -2.42171 -0.00040 0.00000 0.01938 0.01884 -2.40288 D28 0.83385 0.00013 0.00000 0.03899 0.03883 0.87269 D29 -3.02354 -0.00023 0.00000 -0.00147 0.00002 -3.02352 D30 1.10789 -0.00037 0.00000 0.00682 0.00776 1.11566 D31 -0.89714 -0.00011 0.00000 0.00357 0.00403 -0.89311 D32 0.63573 -0.00047 0.00000 -0.03341 -0.03263 0.60310 D33 -1.51602 -0.00060 0.00000 -0.02512 -0.02489 -1.54091 D34 2.76213 -0.00034 0.00000 -0.02837 -0.02862 2.73351 D35 2.60893 -0.00031 0.00000 0.00623 0.00626 2.61519 D36 -0.38424 0.00072 0.00000 0.02721 0.02729 -0.35695 D37 -1.06905 0.00047 0.00000 0.04176 0.04228 -1.02678 D38 2.22096 0.00150 0.00000 0.06274 0.06331 2.28427 D39 0.57540 -0.00169 0.00000 0.14150 0.14113 0.71653 D40 -1.57985 -0.00069 0.00000 0.14123 0.14128 -1.43857 D41 2.70507 -0.00085 0.00000 0.14618 0.14541 2.85048 D42 2.73301 -0.00086 0.00000 0.13493 0.13486 2.86788 D43 0.57776 0.00014 0.00000 0.13467 0.13501 0.71278 D44 -1.42050 -0.00002 0.00000 0.13961 0.13914 -1.28136 D45 -1.55347 -0.00099 0.00000 0.13762 0.13794 -1.41553 D46 2.57446 0.00001 0.00000 0.13736 0.13809 2.71255 D47 0.57620 -0.00016 0.00000 0.14230 0.14222 0.71842 D48 0.70591 -0.00209 0.00000 -0.01915 -0.01987 0.68605 D49 -2.66354 -0.00064 0.00000 -0.00742 -0.00779 -2.67134 D50 -2.32490 -0.00154 0.00000 0.00004 -0.00028 -2.32518 D51 0.58883 -0.00009 0.00000 0.01177 0.01180 0.60063 D52 -0.70590 0.00261 0.00000 0.03105 0.03185 -0.67405 D53 2.71521 0.00077 0.00000 -0.00153 -0.00122 2.71399 D54 2.29337 0.00133 0.00000 0.00946 0.01000 2.30336 D55 -0.56871 -0.00051 0.00000 -0.02312 -0.02307 -0.59179 D56 0.08648 -0.00047 0.00000 -0.03325 -0.03327 0.05321 D57 -2.82715 -0.00189 0.00000 -0.04483 -0.04519 -2.87235 D58 2.94658 0.00146 0.00000 0.00032 0.00069 2.94727 D59 0.03295 0.00004 0.00000 -0.01126 -0.01124 0.02172 Item Value Threshold Converged? Maximum Force 0.005500 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.382093 0.001800 NO RMS Displacement 0.085738 0.001200 NO Predicted change in Energy=-1.316261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323958 1.465590 0.524123 2 6 0 -2.534931 0.834501 -0.180910 3 6 0 -3.813156 1.211435 0.512521 4 6 0 -3.672478 3.290663 0.750887 5 6 0 -2.468168 3.743430 -0.025014 6 6 0 -1.177227 2.984465 0.322454 7 1 0 -5.171689 0.298828 -0.892222 8 1 0 -1.383391 1.243320 1.608543 9 1 0 -2.423433 -0.269493 -0.197198 10 6 0 -5.064034 0.973043 -0.042174 11 6 0 -4.935944 3.790322 0.441721 12 1 0 -2.304277 4.830390 0.132705 13 1 0 -0.724844 3.423561 1.233116 14 6 0 -6.127726 3.063394 0.623738 15 6 0 -6.199525 1.703521 0.360258 16 1 0 -5.023980 4.729681 -0.110394 17 1 0 -7.056905 3.620973 0.751573 18 1 0 -7.180763 1.237573 0.268601 19 1 0 -3.473144 2.977703 1.780570 20 1 0 -3.752122 1.236198 1.608344 21 1 0 -2.560235 1.147810 -1.243853 22 1 0 -0.398197 0.968626 0.174138 23 1 0 -0.445394 3.169392 -0.490051 24 1 0 -2.671694 3.630308 -1.111326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536815 0.000000 3 C 2.502166 1.502260 0.000000 4 C 2.982928 2.862689 2.097570 0.000000 5 C 2.607551 2.913868 2.917008 1.502458 0.000000 6 C 1.539215 2.592119 3.182434 2.550214 1.537300 7 H 4.262909 2.783056 2.156795 3.728071 4.463894 8 H 1.108558 2.166868 2.665716 3.188590 3.177389 9 H 2.177077 1.109730 2.151320 3.890205 4.016864 10 C 3.814638 2.536692 1.388961 2.817221 3.796558 11 C 4.296232 3.858680 2.813597 1.393409 2.511962 12 H 3.526487 4.014808 3.939265 2.150553 1.110503 13 H 2.166855 3.461086 3.866579 2.989775 2.173566 14 C 5.063505 4.303905 2.966371 2.469020 3.778318 15 C 4.884119 3.804906 2.441330 3.009581 4.269975 16 H 4.974643 4.623069 3.772556 2.153865 2.740831 17 H 6.128954 5.392791 4.047830 3.400507 4.655597 18 H 5.866808 4.684899 3.376530 4.093390 5.345472 19 H 2.912755 3.053025 2.200741 1.094498 2.203734 20 H 2.669107 2.200987 1.097801 2.227645 3.256164 21 H 2.180621 1.108445 2.158404 3.131755 2.869022 22 H 1.107473 2.170180 3.440263 4.055294 3.467561 23 H 2.168725 3.148563 4.022507 3.459581 2.153461 24 H 3.029372 2.949731 3.129020 2.141206 1.110988 6 7 8 9 10 6 C 0.000000 7 H 4.964253 0.000000 8 H 2.174422 4.636495 0.000000 9 H 3.522969 2.891186 2.575072 0.000000 10 C 4.391588 1.090292 4.042901 2.922448 0.000000 11 C 3.845983 3.745065 4.524304 4.816952 2.861403 12 H 2.171103 5.459631 3.986627 5.111931 4.746152 13 H 1.107592 5.835704 2.308264 4.309252 5.143926 14 C 4.960286 3.294687 5.176024 5.050134 2.438123 15 C 5.183216 2.144368 4.996514 4.296791 1.408861 16 H 4.246251 4.501725 5.325725 5.635790 3.757471 17 H 5.929578 4.158454 6.210989 6.124128 3.407800 18 H 6.252757 2.503024 5.950210 5.012025 2.155712 19 H 2.719813 4.147920 2.721166 3.944331 3.141972 20 H 3.367496 3.024345 2.368742 2.700463 2.124752 21 H 2.781966 2.768412 3.087110 1.767187 2.782730 22 H 2.166216 4.936799 1.761699 2.402585 4.670851 23 H 1.109027 5.544343 2.998948 3.977981 5.133846 24 H 2.169395 4.170940 3.841240 4.013193 3.731948 11 12 13 14 15 11 C 0.000000 12 H 2.846559 0.000000 13 H 4.300486 2.384257 0.000000 14 C 1.407800 4.240536 5.449055 0.000000 15 C 2.440905 5.000205 5.804529 1.387023 0.000000 16 H 1.093150 2.732402 4.689727 2.129253 3.280407 17 H 2.150154 4.942990 6.353413 1.091151 2.136551 18 H 3.403780 6.058623 6.883874 2.137436 1.090108 19 H 2.143047 2.741195 2.837543 2.896966 3.327760 20 H 3.047293 4.146321 3.753634 3.154614 2.786735 21 H 3.932941 3.939774 3.831851 4.459187 4.015771 22 H 5.350207 4.306748 2.693480 6.117000 5.850652 23 H 4.628043 2.569472 1.764085 5.791429 5.998485 24 H 2.750343 1.767146 3.054403 3.908451 4.280615 16 17 18 19 20 16 H 0.000000 17 H 2.470831 0.000000 18 H 4.121914 2.434995 0.000000 19 H 3.008366 3.783646 4.365838 0.000000 20 H 4.095865 4.164468 3.681099 1.772098 0.000000 21 H 4.492724 5.506205 4.862597 3.650897 3.092480 22 H 5.968615 7.190742 6.788553 4.009029 3.657507 23 H 4.852019 6.742227 7.047884 3.789423 4.367487 24 H 2.782757 4.764509 5.287824 3.071038 3.780964 21 22 23 24 21 H 0.000000 22 H 2.591759 0.000000 23 H 3.021186 2.299292 0.000000 24 H 2.488531 3.729042 2.356870 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320084 -0.746451 0.343916 2 6 0 1.147915 -1.474996 -0.332131 3 6 0 -0.159581 -1.077129 0.291520 4 6 0 -0.084719 1.018423 0.344969 5 6 0 1.127724 1.436896 -0.437490 6 6 0 2.429328 0.752119 0.009946 7 1 0 -1.451425 -2.153004 -1.059553 8 1 0 2.236340 -0.872646 1.442080 9 1 0 1.291091 -2.572072 -0.245952 10 6 0 -1.387012 -1.402529 -0.271279 11 6 0 -1.352599 1.449324 -0.040249 12 1 0 1.256199 2.538130 -0.374272 13 1 0 2.843147 1.284557 0.888595 14 6 0 -2.527957 0.705229 0.175981 15 6 0 -2.553686 -0.674312 0.034434 16 1 0 -1.451592 2.332428 -0.676885 17 1 0 -3.475817 1.243133 0.229179 18 1 0 -3.518331 -1.176570 -0.039942 19 1 0 0.094215 0.805018 1.403443 20 1 0 -0.130283 -0.952670 1.381849 21 1 0 1.143801 -1.258859 -1.419292 22 1 0 3.269092 -1.243968 0.063992 23 1 0 3.178303 0.886137 -0.796910 24 1 0 0.958285 1.220938 -1.514034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4171228 1.1045094 0.8127216 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8312184714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002194 -0.000880 -0.003559 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873731846073E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0025 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 0.000018662 -0.000184172 0.000115907 2 6 0.000503447 -0.000744167 -0.000155957 3 6 0.000337287 0.002308942 0.000780710 4 6 -0.000048452 -0.001256708 0.001276443 5 6 0.000284858 0.001013694 -0.000254785 6 6 -0.000375083 -0.000177168 -0.000939770 7 1 0.000009174 -0.000112240 0.000266521 8 1 0.000272152 0.000166576 0.000004309 9 1 0.000074955 0.000028648 0.000024068 10 6 0.000332843 -0.001034896 -0.000761497 11 6 0.000453021 0.000586199 -0.000444116 12 1 0.000169914 -0.000022397 -0.000110961 13 1 -0.000494342 -0.000281345 0.000196213 14 6 -0.000751622 0.001089977 -0.000034859 15 6 -0.000463624 -0.000715349 -0.000372762 16 1 0.000632262 -0.000318130 0.000050112 17 1 -0.000083508 -0.000141275 0.000249389 18 1 0.000022715 -0.000007064 0.000101175 19 1 -0.000314744 -0.000492299 -0.000037961 20 1 -0.000160359 0.000222688 -0.000015484 21 1 -0.000112321 0.000081923 0.000080438 22 1 -0.000143809 -0.000069559 -0.000258097 23 1 0.000070000 0.000116141 0.000197262 24 1 -0.000233424 -0.000058019 0.000043702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308942 RMS 0.000518468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313270 RMS 0.000439014 Search for a saddle point. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08252 0.00062 0.00473 0.00621 0.01048 Eigenvalues --- 0.01522 0.01668 0.02012 0.02228 0.02554 Eigenvalues --- 0.02712 0.02833 0.02891 0.03000 0.03212 Eigenvalues --- 0.03321 0.03450 0.03701 0.04338 0.05429 Eigenvalues --- 0.06085 0.07036 0.07428 0.07581 0.07795 Eigenvalues --- 0.08225 0.08909 0.09020 0.09539 0.10336 Eigenvalues --- 0.10922 0.11094 0.11102 0.11523 0.11716 Eigenvalues --- 0.12430 0.12979 0.13838 0.15574 0.17465 Eigenvalues --- 0.18952 0.21260 0.25012 0.25248 0.25327 Eigenvalues --- 0.25340 0.25404 0.25483 0.26530 0.26652 Eigenvalues --- 0.27041 0.27185 0.27390 0.27477 0.27755 Eigenvalues --- 0.29679 0.33269 0.35607 0.38913 0.39977 Eigenvalues --- 0.41223 0.44510 0.47144 0.48236 0.73548 Eigenvalues --- 0.74457 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D34 1 0.34576 0.31009 -0.25751 0.23791 0.19268 D37 D23 D50 D21 A16 1 -0.19184 0.18792 -0.18576 0.18214 -0.18066 RFO step: Lambda0=4.219220688D-05 Lambda=-2.47100329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03529073 RMS(Int)= 0.00077005 Iteration 2 RMS(Cart)= 0.00094944 RMS(Int)= 0.00013404 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90416 -0.00075 0.00000 -0.00222 -0.00223 2.90193 R2 2.90869 -0.00067 0.00000 0.00034 0.00024 2.90893 R3 2.09487 -0.00004 0.00000 -0.00056 -0.00056 2.09431 R4 2.09282 -0.00001 0.00000 0.00092 0.00092 2.09374 R5 2.83886 0.00058 0.00000 0.00205 0.00206 2.84092 R6 2.09709 -0.00002 0.00000 0.00009 0.00009 2.09718 R7 2.09466 -0.00005 0.00000 0.00028 0.00028 2.09494 R8 2.62476 0.00059 0.00000 -0.00079 -0.00078 2.62398 R9 2.07454 -0.00002 0.00000 -0.00150 -0.00150 2.07304 R10 2.83923 0.00070 0.00000 0.00150 0.00154 2.84077 R11 2.63316 -0.00007 0.00000 -0.00302 -0.00308 2.63008 R12 2.06830 0.00005 0.00000 -0.00085 -0.00085 2.06745 R13 2.90508 -0.00046 0.00000 -0.00306 -0.00314 2.90194 R14 2.09855 -0.00001 0.00000 -0.00052 -0.00052 2.09803 R15 2.09946 0.00001 0.00000 0.00011 0.00011 2.09957 R16 2.09305 -0.00015 0.00000 0.00168 0.00168 2.09473 R17 2.09576 -0.00008 0.00000 -0.00114 -0.00114 2.09462 R18 2.06035 -0.00014 0.00000 -0.00061 -0.00061 2.05975 R19 2.66236 0.00050 0.00000 0.00372 0.00377 2.66613 R20 2.66036 0.00043 0.00000 0.00420 0.00425 2.66460 R21 2.06575 -0.00035 0.00000 -0.00184 -0.00184 2.06391 R22 2.62109 0.00076 0.00000 0.00134 0.00144 2.62253 R23 2.06198 0.00003 0.00000 -0.00089 -0.00089 2.06109 R24 2.06001 -0.00003 0.00000 -0.00017 -0.00017 2.05983 A1 2.00450 -0.00058 0.00000 0.00189 0.00126 2.00575 A2 1.90095 0.00040 0.00000 0.00348 0.00368 1.90464 A3 1.90650 0.00000 0.00000 -0.00554 -0.00536 1.90114 A4 1.90830 -0.00025 0.00000 -0.00107 -0.00094 1.90736 A5 1.89833 0.00053 0.00000 0.00065 0.00089 1.89923 A6 1.83795 -0.00006 0.00000 0.00047 0.00038 1.83832 A7 1.93442 0.00001 0.00000 0.00287 0.00265 1.93707 A8 1.91356 -0.00023 0.00000 -0.00113 -0.00101 1.91254 A9 1.91968 0.00022 0.00000 -0.00086 -0.00086 1.91882 A10 1.91971 0.00037 0.00000 0.00185 0.00197 1.92168 A11 1.93082 -0.00040 0.00000 -0.00336 -0.00334 1.92748 A12 1.84358 0.00004 0.00000 0.00049 0.00047 1.84405 A13 2.13990 -0.00171 0.00000 -0.00771 -0.00755 2.13235 A14 2.00327 0.00090 0.00000 0.00436 0.00428 2.00755 A15 2.04045 0.00056 0.00000 0.00308 0.00303 2.04349 A16 2.09921 -0.00231 0.00000 -0.00468 -0.00448 2.09474 A17 2.01089 0.00135 0.00000 0.00640 0.00626 2.01715 A18 2.06737 0.00080 0.00000 0.00307 0.00301 2.07038 A19 1.99063 0.00001 0.00000 -0.00918 -0.00958 1.98105 A20 1.91762 0.00033 0.00000 0.00641 0.00652 1.92414 A21 1.90438 -0.00036 0.00000 -0.00182 -0.00169 1.90269 A22 1.90414 -0.00022 0.00000 0.00011 0.00033 1.90447 A23 1.90136 0.00024 0.00000 0.00476 0.00476 1.90612 A24 1.83959 0.00000 0.00000 0.00046 0.00040 1.83999 A25 2.02277 -0.00011 0.00000 0.00554 0.00476 2.02752 A26 1.89908 -0.00033 0.00000 -0.00825 -0.00800 1.89107 A27 1.90016 0.00034 0.00000 0.00547 0.00564 1.90580 A28 1.91038 0.00001 0.00000 -0.00639 -0.00617 1.90421 A29 1.88202 0.00004 0.00000 0.00380 0.00399 1.88600 A30 1.84080 0.00008 0.00000 -0.00045 -0.00054 1.84027 A31 2.10182 -0.00008 0.00000 0.00053 0.00061 2.10243 A32 2.12090 -0.00003 0.00000 0.00023 0.00008 2.12098 A33 2.05301 0.00010 0.00000 -0.00087 -0.00080 2.05222 A34 2.15767 -0.00004 0.00000 -0.00401 -0.00420 2.15348 A35 2.08659 -0.00062 0.00000 -0.00255 -0.00248 2.08411 A36 2.02733 0.00065 0.00000 0.00589 0.00599 2.03332 A37 2.12411 -0.00095 0.00000 -0.00280 -0.00281 2.12130 A38 2.06256 0.00068 0.00000 0.00361 0.00358 2.06614 A39 2.07051 0.00035 0.00000 0.00108 0.00109 2.07160 A40 2.11868 -0.00047 0.00000 0.00072 0.00072 2.11940 A41 2.07126 0.00020 0.00000 -0.00113 -0.00112 2.07014 A42 2.07331 0.00032 0.00000 0.00077 0.00077 2.07409 D1 -1.26482 0.00068 0.00000 0.03563 0.03578 -1.22904 D2 2.89581 0.00037 0.00000 0.03219 0.03225 2.92806 D3 0.87587 0.00033 0.00000 0.03273 0.03276 0.90863 D4 0.88172 0.00025 0.00000 0.03825 0.03830 0.92003 D5 -1.24083 -0.00006 0.00000 0.03481 0.03477 -1.20606 D6 3.02241 -0.00010 0.00000 0.03536 0.03528 3.05769 D7 2.88060 0.00039 0.00000 0.03771 0.03785 2.91845 D8 0.75804 0.00008 0.00000 0.03427 0.03432 0.79236 D9 -1.26190 0.00004 0.00000 0.03482 0.03483 -1.22707 D10 0.41750 0.00007 0.00000 -0.07299 -0.07299 0.34452 D11 2.57850 -0.00027 0.00000 -0.08414 -0.08420 2.49430 D12 -1.70681 -0.00017 0.00000 -0.08615 -0.08612 -1.79293 D13 -1.72509 0.00016 0.00000 -0.07808 -0.07800 -1.80309 D14 0.43590 -0.00018 0.00000 -0.08922 -0.08921 0.34669 D15 2.43378 -0.00008 0.00000 -0.09124 -0.09113 2.34265 D16 2.55967 0.00008 0.00000 -0.07841 -0.07843 2.48124 D17 -1.56252 -0.00026 0.00000 -0.08955 -0.08964 -1.65216 D18 0.43536 -0.00016 0.00000 -0.09157 -0.09156 0.34380 D19 2.94198 0.00037 0.00000 0.01997 0.01979 2.96176 D20 -0.67953 0.00002 0.00000 0.02044 0.02035 -0.65918 D21 -1.22227 0.00033 0.00000 0.02167 0.02159 -1.20068 D22 1.43941 -0.00002 0.00000 0.02214 0.02215 1.46156 D23 0.80777 0.00036 0.00000 0.02140 0.02136 0.82913 D24 -2.81373 0.00002 0.00000 0.02187 0.02192 -2.79182 D25 0.24932 -0.00032 0.00000 0.00991 0.00995 0.25927 D26 -2.75831 -0.00033 0.00000 0.01091 0.01097 -2.74734 D27 -2.40288 -0.00004 0.00000 0.00919 0.00915 -2.39373 D28 0.87269 -0.00005 0.00000 0.01018 0.01016 0.88285 D29 -3.02352 -0.00015 0.00000 -0.00600 -0.00579 -3.02931 D30 1.11566 -0.00012 0.00000 -0.00445 -0.00430 1.11136 D31 -0.89311 -0.00010 0.00000 -0.00752 -0.00744 -0.90055 D32 0.60310 -0.00007 0.00000 -0.01722 -0.01711 0.58599 D33 -1.54091 -0.00004 0.00000 -0.01567 -0.01562 -1.55653 D34 2.73351 -0.00002 0.00000 -0.01874 -0.01876 2.71475 D35 2.61519 0.00014 0.00000 0.00955 0.00955 2.62473 D36 -0.35695 0.00017 0.00000 0.01380 0.01383 -0.34312 D37 -1.02678 0.00017 0.00000 0.02193 0.02200 -1.00478 D38 2.28427 0.00019 0.00000 0.02618 0.02628 2.31055 D39 0.71653 -0.00058 0.00000 0.06250 0.06245 0.77898 D40 -1.43857 -0.00007 0.00000 0.07462 0.07463 -1.36394 D41 2.85048 -0.00019 0.00000 0.07640 0.07632 2.92680 D42 2.86788 -0.00032 0.00000 0.06445 0.06443 2.93231 D43 0.71278 0.00020 0.00000 0.07657 0.07662 0.78939 D44 -1.28136 0.00008 0.00000 0.07835 0.07830 -1.20306 D45 -1.41553 -0.00030 0.00000 0.06761 0.06766 -1.34787 D46 2.71255 0.00021 0.00000 0.07973 0.07985 2.79240 D47 0.71842 0.00009 0.00000 0.08151 0.08153 0.79995 D48 0.68605 -0.00059 0.00000 0.00212 0.00208 0.68812 D49 -2.67134 -0.00027 0.00000 0.00415 0.00417 -2.66717 D50 -2.32518 -0.00057 0.00000 0.00299 0.00296 -2.32221 D51 0.60063 -0.00026 0.00000 0.00502 0.00505 0.60568 D52 -0.67405 0.00037 0.00000 -0.00299 -0.00284 -0.67689 D53 2.71399 -0.00005 0.00000 -0.01196 -0.01186 2.70212 D54 2.30336 0.00024 0.00000 -0.00782 -0.00773 2.29563 D55 -0.59179 -0.00018 0.00000 -0.01679 -0.01675 -0.60854 D56 0.05321 -0.00025 0.00000 -0.01223 -0.01217 0.04104 D57 -2.87235 -0.00056 0.00000 -0.01404 -0.01403 -2.88638 D58 2.94727 0.00021 0.00000 -0.00288 -0.00279 2.94449 D59 0.02172 -0.00009 0.00000 -0.00469 -0.00465 0.01707 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.150373 0.001800 NO RMS Displacement 0.035278 0.001200 NO Predicted change in Energy=-1.193924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315688 1.457634 0.501318 2 6 0 -2.539992 0.841657 -0.191380 3 6 0 -3.808774 1.220943 0.520240 4 6 0 -3.676716 3.296894 0.746435 5 6 0 -2.467380 3.739023 -0.029360 6 6 0 -1.185552 2.984158 0.351802 7 1 0 -5.176191 0.280152 -0.856597 8 1 0 -1.337685 1.195894 1.578005 9 1 0 -2.434430 -0.262708 -0.220423 10 6 0 -5.062999 0.969473 -0.019900 11 6 0 -4.934503 3.794360 0.418492 12 1 0 -2.301548 4.828472 0.105586 13 1 0 -0.791384 3.395599 1.302635 14 6 0 -6.129605 3.071855 0.613296 15 6 0 -6.198699 1.705900 0.378065 16 1 0 -5.012043 4.717920 -0.159322 17 1 0 -7.058747 3.629875 0.735338 18 1 0 -7.178501 1.233725 0.306114 19 1 0 -3.488373 2.987282 1.778716 20 1 0 -3.734209 1.257319 1.614105 21 1 0 -2.578331 1.166483 -1.250625 22 1 0 -0.398957 0.980036 0.102469 23 1 0 -0.413535 3.211160 -0.410477 24 1 0 -2.663370 3.602126 -1.114382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535636 0.000000 3 C 2.504368 1.503352 0.000000 4 C 3.002901 2.863533 2.092409 0.000000 5 C 2.610124 2.902800 2.905533 1.503273 0.000000 6 C 1.539340 2.592270 3.165216 2.541542 1.535639 7 H 4.258389 2.776210 2.156524 3.730799 4.470544 8 H 1.108263 2.168352 2.688080 3.252196 3.213617 9 H 2.175332 1.109779 2.153746 3.892153 4.006425 10 C 3.814749 2.532056 1.388549 2.815304 3.795752 11 C 4.308477 3.850205 2.810710 1.391778 2.508053 12 H 3.534271 4.004963 3.931658 2.155808 1.110229 13 H 2.161645 3.436907 3.800778 2.940109 2.168204 14 C 5.078587 4.301930 2.969981 2.466785 3.777566 15 C 4.890872 3.802278 2.442773 3.004556 4.268762 16 H 4.972822 4.597551 3.760121 2.150072 2.729549 17 H 6.144601 5.390000 4.051116 3.398401 4.655891 18 H 5.870333 4.681557 3.376547 4.088159 5.346374 19 H 2.948242 3.063398 2.192344 1.094046 2.208321 20 H 2.669769 2.204247 1.097007 2.217211 3.234917 21 H 2.179069 1.108595 2.157063 3.119831 2.849870 22 H 1.107960 2.165532 3.443751 4.065246 3.450762 23 H 2.172580 3.191296 4.044113 3.463257 2.154570 24 H 3.004260 2.913304 3.107084 2.140718 1.111047 6 7 8 9 10 6 C 0.000000 7 H 4.969615 0.000000 8 H 2.173616 4.636809 0.000000 9 H 3.525518 2.866473 2.562170 0.000000 10 C 4.385398 1.089971 4.059869 2.909958 0.000000 11 C 3.836079 3.746187 4.586240 4.808157 2.861588 12 H 2.169691 5.465947 4.036418 5.103337 4.746918 13 H 1.108483 5.796104 2.283194 4.289815 5.087424 14 C 4.951739 3.295935 5.235684 5.046654 2.441023 15 C 5.173613 2.145383 5.032835 4.289910 1.410856 16 H 4.231928 4.495211 5.378093 5.608429 3.751385 17 H 5.921019 4.159196 6.274145 6.119639 3.410444 18 H 6.243519 2.504085 5.977815 5.002276 2.156724 19 H 2.709074 4.137892 2.806210 3.958508 3.128261 20 H 3.327317 3.023001 2.397583 2.713927 2.125679 21 H 2.794914 2.773034 3.088886 1.767657 2.779762 22 H 2.167349 4.922561 1.762104 2.406620 4.665659 23 H 1.108427 5.610056 2.978155 4.023418 5.176411 24 H 2.171526 4.173276 3.846601 3.973476 3.726523 11 12 13 14 15 11 C 0.000000 12 H 2.846006 0.000000 13 H 4.255132 2.401383 0.000000 14 C 1.410046 4.242345 5.392272 0.000000 15 C 2.441616 5.001249 5.740119 1.387783 0.000000 16 H 1.092175 2.725653 4.658306 2.134342 3.281646 17 H 2.154033 4.946126 6.297344 1.090681 2.137523 18 H 3.406612 6.061937 6.816305 2.138519 1.090017 19 H 2.143099 2.756429 2.768958 2.888158 3.309022 20 H 3.050700 4.132951 3.650955 3.167346 2.793337 21 H 3.904258 3.914853 3.831615 4.440291 4.006328 22 H 5.347098 4.293054 2.725681 6.121843 5.851482 23 H 4.633192 2.539018 1.763955 5.808698 6.029572 24 H 2.746762 1.767247 3.064140 3.909071 4.280376 16 17 18 19 20 16 H 0.000000 17 H 2.484604 0.000000 18 H 4.129138 2.437233 0.000000 19 H 3.012088 3.774802 4.342874 0.000000 20 H 4.093125 4.177775 3.684365 1.755079 0.000000 21 H 4.441464 5.485114 4.856904 3.649711 3.090467 22 H 5.943137 7.195482 6.787344 4.047632 3.672306 23 H 4.845584 6.756261 7.084385 3.781180 4.352391 24 H 2.770090 4.768812 5.292781 3.070615 3.753592 21 22 23 24 21 H 0.000000 22 H 2.572022 0.000000 23 H 3.094010 2.289375 0.000000 24 H 2.440932 3.672008 2.389581 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331388 -0.752403 0.320344 2 6 0 1.147192 -1.466248 -0.347702 3 6 0 -0.152676 -1.069651 0.295043 4 6 0 -0.091591 1.021312 0.343156 5 6 0 1.125268 1.435112 -0.436493 6 6 0 2.418387 0.759067 0.042039 7 1 0 -1.450114 -2.170604 -1.029779 8 1 0 2.286561 -0.921054 1.414781 9 1 0 1.287728 -2.564872 -0.277822 10 6 0 -1.382452 -1.408409 -0.253559 11 6 0 -1.354243 1.446442 -0.059363 12 1 0 1.253301 2.537059 -0.392565 13 1 0 2.772106 1.263773 0.963391 14 6 0 -2.531482 0.703915 0.166453 15 6 0 -2.551408 -0.678763 0.049216 16 1 0 -1.443726 2.313717 -0.717141 17 1 0 -3.480600 1.239052 0.215326 18 1 0 -3.513628 -1.187813 -0.006806 19 1 0 0.076495 0.808190 1.402997 20 1 0 -0.110762 -0.936758 1.383164 21 1 0 1.129279 -1.235292 -1.431825 22 1 0 3.273572 -1.231710 -0.011511 23 1 0 3.204599 0.945229 -0.716792 24 1 0 0.964898 1.198836 -1.510216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4211710 1.1053512 0.8131746 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9178224420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000578 -0.000037 -0.001096 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872630232596E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0025 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 0.000412285 -0.000337665 -0.000976969 2 6 -0.000219721 -0.000821086 0.000478554 3 6 0.000701662 0.000491627 -0.000212865 4 6 0.000383826 -0.000022459 0.000376230 5 6 -0.000021811 0.000191524 -0.000145921 6 6 0.000756591 0.000502119 0.000740933 7 1 -0.000022143 0.000021947 0.000080496 8 1 -0.000025474 0.000047957 -0.000063081 9 1 -0.000107525 0.000070553 0.000046402 10 6 -0.001085024 -0.000018429 0.000013848 11 6 -0.001143236 -0.000362752 -0.000287277 12 1 -0.000120304 -0.000087410 0.000091517 13 1 -0.000081381 0.000152271 -0.000044374 14 6 0.000380090 -0.000027718 -0.000273724 15 6 0.000294411 0.000089239 -0.000339973 16 1 -0.000090754 0.000041966 0.000113933 17 1 0.000062529 -0.000019125 0.000056451 18 1 0.000045996 0.000086113 -0.000007426 19 1 -0.000005833 0.000237605 0.000239942 20 1 0.000017107 -0.000120947 0.000185228 21 1 -0.000087345 -0.000025153 -0.000001538 22 1 -0.000033251 0.000091412 -0.000003469 23 1 -0.000094146 -0.000218814 -0.000065743 24 1 0.000083452 0.000037227 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143236 RMS 0.000337593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795604 RMS 0.000202543 Search for a saddle point. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08354 0.00033 0.00398 0.00650 0.01044 Eigenvalues --- 0.01490 0.01680 0.02009 0.02237 0.02561 Eigenvalues --- 0.02713 0.02835 0.02892 0.02998 0.03220 Eigenvalues --- 0.03324 0.03457 0.03712 0.04340 0.05450 Eigenvalues --- 0.06078 0.07032 0.07428 0.07583 0.07796 Eigenvalues --- 0.08228 0.08914 0.09028 0.09553 0.10348 Eigenvalues --- 0.10923 0.11093 0.11100 0.11533 0.11724 Eigenvalues --- 0.12445 0.13000 0.13957 0.15656 0.17546 Eigenvalues --- 0.18974 0.21232 0.25016 0.25248 0.25328 Eigenvalues --- 0.25340 0.25404 0.25486 0.26545 0.26661 Eigenvalues --- 0.27059 0.27184 0.27391 0.27479 0.27754 Eigenvalues --- 0.29655 0.33304 0.35602 0.38949 0.40014 Eigenvalues --- 0.41226 0.44520 0.47134 0.48204 0.73524 Eigenvalues --- 0.74482 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D34 1 0.34530 0.30843 -0.25773 0.23484 0.19552 D37 D23 D50 A16 D33 1 -0.19134 0.18323 -0.18166 -0.18115 0.17906 RFO step: Lambda0=4.300920201D-07 Lambda=-1.52364845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04896714 RMS(Int)= 0.00127316 Iteration 2 RMS(Cart)= 0.00176332 RMS(Int)= 0.00033798 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00033798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90193 0.00045 0.00000 -0.00053 -0.00067 2.90126 R2 2.90893 0.00064 0.00000 0.00545 0.00516 2.91409 R3 2.09431 -0.00007 0.00000 0.00066 0.00066 2.09497 R4 2.09374 -0.00007 0.00000 -0.00105 -0.00105 2.09269 R5 2.84092 0.00000 0.00000 -0.00078 -0.00074 2.84018 R6 2.09718 -0.00008 0.00000 -0.00039 -0.00039 2.09679 R7 2.09494 0.00000 0.00000 0.00108 0.00108 2.09602 R8 2.62398 0.00080 0.00000 0.00228 0.00218 2.62616 R9 2.07304 0.00018 0.00000 -0.00066 -0.00066 2.07238 R10 2.84077 0.00038 0.00000 -0.00126 -0.00114 2.83963 R11 2.63008 0.00079 0.00000 0.00039 0.00032 2.63040 R12 2.06745 0.00016 0.00000 0.00092 0.00092 2.06837 R13 2.90194 0.00050 0.00000 0.00092 0.00081 2.90275 R14 2.09803 -0.00009 0.00000 0.00014 0.00014 2.09817 R15 2.09957 -0.00002 0.00000 -0.00050 -0.00050 2.09908 R16 2.09473 -0.00001 0.00000 -0.00162 -0.00162 2.09311 R17 2.09462 -0.00007 0.00000 -0.00036 -0.00036 2.09426 R18 2.05975 -0.00007 0.00000 0.00046 0.00046 2.06021 R19 2.66613 -0.00042 0.00000 -0.00158 -0.00146 2.66467 R20 2.66460 -0.00054 0.00000 -0.00128 -0.00110 2.66350 R21 2.06391 -0.00002 0.00000 -0.00003 -0.00003 2.06388 R22 2.62253 -0.00028 0.00000 -0.00261 -0.00232 2.62021 R23 2.06109 -0.00006 0.00000 -0.00019 -0.00019 2.06090 R24 2.05983 -0.00008 0.00000 0.00006 0.00006 2.05989 A1 2.00575 0.00040 0.00000 0.01727 0.01562 2.02137 A2 1.90464 -0.00018 0.00000 -0.00805 -0.00751 1.89712 A3 1.90114 -0.00003 0.00000 -0.00138 -0.00091 1.90023 A4 1.90736 -0.00028 0.00000 -0.00769 -0.00732 1.90004 A5 1.89923 -0.00001 0.00000 -0.00310 -0.00248 1.89675 A6 1.83832 0.00008 0.00000 0.00175 0.00148 1.83980 A7 1.93707 0.00002 0.00000 0.00993 0.00905 1.94612 A8 1.91254 0.00012 0.00000 -0.00068 -0.00030 1.91224 A9 1.91882 0.00000 0.00000 -0.00211 -0.00197 1.91685 A10 1.92168 0.00008 0.00000 -0.00183 -0.00141 1.92027 A11 1.92748 -0.00021 0.00000 -0.00598 -0.00587 1.92162 A12 1.84405 0.00000 0.00000 0.00012 0.00000 1.84404 A13 2.13235 -0.00002 0.00000 -0.01032 -0.00984 2.12251 A14 2.00755 0.00000 0.00000 0.00423 0.00407 2.01162 A15 2.04349 0.00003 0.00000 0.00781 0.00764 2.05112 A16 2.09474 0.00013 0.00000 0.00773 0.00831 2.10305 A17 2.01715 -0.00001 0.00000 -0.00203 -0.00231 2.01484 A18 2.07038 -0.00006 0.00000 -0.00086 -0.00109 2.06929 A19 1.98105 0.00035 0.00000 0.00082 -0.00014 1.98090 A20 1.92414 -0.00023 0.00000 -0.00492 -0.00452 1.91963 A21 1.90269 -0.00002 0.00000 0.00530 0.00549 1.90818 A22 1.90447 0.00016 0.00000 -0.00021 0.00020 1.90466 A23 1.90612 -0.00034 0.00000 -0.00147 -0.00134 1.90478 A24 1.83999 0.00006 0.00000 0.00048 0.00036 1.84036 A25 2.02752 -0.00038 0.00000 -0.00101 -0.00281 2.02471 A26 1.89107 0.00028 0.00000 0.00662 0.00707 1.89814 A27 1.90580 -0.00005 0.00000 -0.00681 -0.00619 1.89961 A28 1.90421 0.00005 0.00000 -0.00193 -0.00137 1.90284 A29 1.88600 0.00013 0.00000 -0.00133 -0.00083 1.88518 A30 1.84027 0.00000 0.00000 0.00506 0.00482 1.84508 A31 2.10243 -0.00006 0.00000 -0.00439 -0.00422 2.09821 A32 2.12098 0.00015 0.00000 0.00710 0.00673 2.12771 A33 2.05222 -0.00010 0.00000 -0.00369 -0.00354 2.04868 A34 2.15348 0.00010 0.00000 -0.00061 -0.00098 2.15250 A35 2.08411 0.00005 0.00000 0.00231 0.00247 2.08658 A36 2.03332 -0.00014 0.00000 -0.00027 -0.00012 2.03320 A37 2.12130 0.00016 0.00000 0.00074 0.00076 2.12207 A38 2.06614 -0.00008 0.00000 0.00001 -0.00001 2.06613 A39 2.07160 -0.00007 0.00000 0.00075 0.00073 2.07233 A40 2.11940 0.00014 0.00000 0.00140 0.00136 2.12076 A41 2.07014 -0.00003 0.00000 -0.00042 -0.00040 2.06974 A42 2.07409 -0.00010 0.00000 -0.00081 -0.00079 2.07330 D1 -1.22904 0.00043 0.00000 0.06804 0.06853 -1.16051 D2 2.92806 0.00025 0.00000 0.06428 0.06454 2.99260 D3 0.90863 0.00018 0.00000 0.06572 0.06584 0.97447 D4 0.92003 0.00021 0.00000 0.06402 0.06415 0.98418 D5 -1.20606 0.00002 0.00000 0.06026 0.06016 -1.14590 D6 3.05769 -0.00005 0.00000 0.06170 0.06146 3.11915 D7 2.91845 0.00019 0.00000 0.06105 0.06143 2.97988 D8 0.79236 0.00000 0.00000 0.05729 0.05743 0.84980 D9 -1.22707 -0.00006 0.00000 0.05873 0.05874 -1.16834 D10 0.34452 -0.00024 0.00000 -0.11447 -0.11453 0.22999 D11 2.49430 -0.00022 0.00000 -0.11243 -0.11269 2.38161 D12 -1.79293 -0.00010 0.00000 -0.10649 -0.10649 -1.89942 D13 -1.80309 -0.00006 0.00000 -0.11028 -0.11007 -1.91316 D14 0.34669 -0.00005 0.00000 -0.10824 -0.10822 0.23847 D15 2.34265 0.00007 0.00000 -0.10230 -0.10203 2.24062 D16 2.48124 0.00000 0.00000 -0.10657 -0.10662 2.37463 D17 -1.65216 0.00001 0.00000 -0.10454 -0.10477 -1.75693 D18 0.34380 0.00013 0.00000 -0.09860 -0.09858 0.24522 D19 2.96176 -0.00019 0.00000 0.01873 0.01828 2.98005 D20 -0.65918 -0.00016 0.00000 0.02502 0.02483 -0.63435 D21 -1.20068 0.00002 0.00000 0.02324 0.02298 -1.17770 D22 1.46156 0.00005 0.00000 0.02952 0.02953 1.49109 D23 0.82913 -0.00005 0.00000 0.01875 0.01869 0.84782 D24 -2.79182 -0.00003 0.00000 0.02503 0.02524 -2.76658 D25 0.25927 0.00002 0.00000 0.01563 0.01582 0.27509 D26 -2.74734 0.00013 0.00000 0.02463 0.02496 -2.72238 D27 -2.39373 0.00000 0.00000 0.01027 0.01019 -2.38354 D28 0.88285 0.00011 0.00000 0.01927 0.01932 0.90217 D29 -3.02931 0.00041 0.00000 0.00952 0.00994 -3.01937 D30 1.11136 0.00012 0.00000 0.01292 0.01317 1.12453 D31 -0.90055 0.00020 0.00000 0.01205 0.01213 -0.88842 D32 0.58599 0.00031 0.00000 -0.00073 -0.00055 0.58544 D33 -1.55653 0.00002 0.00000 0.00267 0.00269 -1.55384 D34 2.71475 0.00009 0.00000 0.00180 0.00164 2.71639 D35 2.62473 -0.00016 0.00000 0.01633 0.01612 2.64086 D36 -0.34312 -0.00020 0.00000 0.00636 0.00622 -0.33690 D37 -1.00478 -0.00004 0.00000 0.02668 0.02672 -0.97806 D38 2.31055 -0.00008 0.00000 0.01671 0.01682 2.32737 D39 0.77898 0.00006 0.00000 0.08300 0.08268 0.86166 D40 -1.36394 -0.00007 0.00000 0.07649 0.07643 -1.28751 D41 2.92680 -0.00016 0.00000 0.07223 0.07190 2.99870 D42 2.93231 0.00013 0.00000 0.07705 0.07688 3.00919 D43 0.78939 0.00000 0.00000 0.07053 0.07062 0.86002 D44 -1.20306 -0.00009 0.00000 0.06627 0.06610 -1.13696 D45 -1.34787 0.00010 0.00000 0.07671 0.07669 -1.27118 D46 2.79240 -0.00003 0.00000 0.07019 0.07044 2.86283 D47 0.79995 -0.00012 0.00000 0.06593 0.06591 0.86586 D48 0.68812 -0.00015 0.00000 -0.00743 -0.00749 0.68064 D49 -2.66717 -0.00012 0.00000 -0.00658 -0.00664 -2.67381 D50 -2.32221 -0.00005 0.00000 0.00140 0.00147 -2.32074 D51 0.60568 -0.00002 0.00000 0.00226 0.00232 0.60800 D52 -0.67689 -0.00004 0.00000 -0.00543 -0.00536 -0.68226 D53 2.70212 -0.00010 0.00000 -0.01279 -0.01274 2.68938 D54 2.29563 0.00001 0.00000 0.00451 0.00450 2.30013 D55 -0.60854 -0.00005 0.00000 -0.00285 -0.00288 -0.61142 D56 0.04104 -0.00004 0.00000 -0.01031 -0.01032 0.03071 D57 -2.88638 -0.00008 0.00000 -0.01122 -0.01122 -2.89761 D58 2.94449 0.00002 0.00000 -0.00303 -0.00302 2.94147 D59 0.01707 -0.00003 0.00000 -0.00393 -0.00392 0.01315 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.218002 0.001800 NO RMS Displacement 0.048899 0.001200 NO Predicted change in Energy=-8.765901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302274 1.447908 0.456623 2 6 0 -2.551431 0.844629 -0.201211 3 6 0 -3.803010 1.229689 0.536464 4 6 0 -3.684294 3.314216 0.737955 5 6 0 -2.458756 3.739088 -0.020694 6 6 0 -1.187656 2.984556 0.397030 7 1 0 -5.183134 0.245248 -0.794346 8 1 0 -1.268960 1.126844 1.517203 9 1 0 -2.455906 -0.260263 -0.236450 10 6 0 -5.064852 0.959768 0.020541 11 6 0 -4.939747 3.796483 0.379093 12 1 0 -2.292873 4.829561 0.106299 13 1 0 -0.856285 3.355612 1.386650 14 6 0 -6.134220 3.078280 0.588871 15 6 0 -6.199830 1.706469 0.398166 16 1 0 -5.016009 4.702918 -0.225369 17 1 0 -7.064249 3.638216 0.693197 18 1 0 -7.178800 1.229955 0.345706 19 1 0 -3.514650 3.019646 1.778367 20 1 0 -3.703669 1.289883 1.626951 21 1 0 -2.615752 1.173377 -1.258585 22 1 0 -0.401605 1.006666 -0.012893 23 1 0 -0.379657 3.255952 -0.311255 24 1 0 -2.629593 3.590531 -1.108162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535280 0.000000 3 C 2.511508 1.502958 0.000000 4 C 3.039124 2.874765 2.097605 0.000000 5 C 2.610515 2.901563 2.900780 1.502667 0.000000 6 C 1.542068 2.607118 3.152630 2.541281 1.536069 7 H 4.251163 2.763499 2.155208 3.743398 4.497521 8 H 1.108613 2.162712 2.719160 3.350472 3.256464 9 H 2.174641 1.109573 2.152218 3.903243 4.005167 10 C 3.819089 2.525810 1.389705 2.822065 3.810257 11 C 4.330476 3.841126 2.811649 1.391950 2.513650 12 H 3.541129 4.005135 3.927421 2.152049 1.110305 13 H 2.168684 3.420506 3.731696 2.901750 2.166930 14 C 5.101304 4.295323 2.975664 2.465771 3.783817 15 C 4.904725 3.796424 2.447691 3.004701 4.278156 16 H 4.985181 4.578332 3.757004 2.151732 2.740512 17 H 6.168774 5.382343 4.057247 3.395744 4.661586 18 H 5.881613 4.675483 3.381176 4.087735 5.358061 19 H 3.018604 3.094708 2.197594 1.094535 2.206611 20 H 2.676067 2.206372 1.096656 2.211021 3.203615 21 H 2.177736 1.109168 2.152894 3.116272 2.853050 22 H 1.107405 2.164134 3.452693 4.082231 3.420243 23 H 2.170227 3.247029 4.067397 3.467689 2.154182 24 H 2.966675 2.892862 3.107294 2.144037 1.110784 6 7 8 9 10 6 C 0.000000 7 H 4.988690 0.000000 8 H 2.170827 4.630468 0.000000 9 H 3.540989 2.829234 2.531444 0.000000 10 C 4.390235 1.090215 4.083713 2.891560 0.000000 11 C 3.838975 3.747995 4.679416 4.796410 2.862021 12 H 2.170271 5.493697 4.092574 5.103956 4.760938 13 H 1.107627 5.757841 2.270408 4.274084 5.031736 14 C 4.951170 3.293011 5.323594 5.035575 2.440213 15 C 5.172562 2.142644 5.089370 4.276417 1.410084 16 H 4.242221 4.496942 5.464910 5.584570 3.751538 17 H 5.920248 4.154950 6.369564 6.107308 3.409419 18 H 6.243002 2.500410 6.025715 4.986521 2.155808 19 H 2.706331 4.135211 2.948563 3.992271 3.120285 20 H 3.273369 3.023700 2.442628 2.726193 2.131279 21 H 2.839171 2.769186 3.085614 1.767946 2.771260 22 H 2.167478 4.904432 1.762936 2.423890 4.663603 23 H 1.108235 5.689562 2.944014 4.084137 5.228155 24 H 2.170712 4.220186 3.848846 3.952045 3.758374 11 12 13 14 15 11 C 0.000000 12 H 2.854402 0.000000 13 H 4.228971 2.423965 0.000000 14 C 1.409464 4.249213 5.345088 0.000000 15 C 2.440560 5.010310 5.678930 1.386556 0.000000 16 H 1.092161 2.746182 4.660166 2.133736 3.281605 17 H 2.153421 4.952756 6.252964 1.090581 2.136799 18 H 3.406104 6.073448 6.751013 2.136956 1.090046 19 H 2.142975 2.750336 2.707992 2.877583 3.292351 20 H 3.060733 4.102688 3.525986 3.191169 2.813233 21 H 3.868285 3.915973 3.854237 4.406968 3.984298 22 H 5.341485 4.266806 2.771823 6.125078 5.854751 23 H 4.643616 2.512169 1.766349 5.827246 6.064536 24 H 2.755205 1.767341 3.069836 3.927433 4.308747 16 17 18 19 20 16 H 0.000000 17 H 2.484480 0.000000 18 H 4.131013 2.435897 0.000000 19 H 3.017025 3.762961 4.322211 0.000000 20 H 4.099041 4.204767 3.704284 1.746635 0.000000 21 H 4.391633 5.447386 4.837185 3.666034 3.086010 22 H 5.916093 7.198226 6.790348 4.117250 3.697692 23 H 4.857659 6.770438 7.124929 3.774989 4.321010 24 H 2.776997 4.786789 5.327414 3.072668 3.731952 21 22 23 24 21 H 0.000000 22 H 2.545976 0.000000 23 H 3.199168 2.269095 0.000000 24 H 2.421870 3.583281 2.410232 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347842 -0.765445 0.272066 2 6 0 1.137756 -1.463037 -0.365227 3 6 0 -0.145849 -1.062137 0.305981 4 6 0 -0.099887 1.034729 0.337396 5 6 0 1.132275 1.437959 -0.422334 6 6 0 2.414673 0.764207 0.088568 7 1 0 -1.455562 -2.198923 -0.973586 8 1 0 2.361533 -0.997362 1.356063 9 1 0 1.269681 -2.563176 -0.306553 10 6 0 -1.383320 -1.416514 -0.217818 11 6 0 -1.359565 1.442640 -0.091956 12 1 0 1.259395 2.540216 -0.381751 13 1 0 2.705916 1.226114 1.052237 14 6 0 -2.535791 0.703412 0.146003 15 6 0 -2.551895 -0.680841 0.067760 16 1 0 -1.447832 2.293449 -0.771035 17 1 0 -3.485899 1.237741 0.179966 18 1 0 -3.513184 -1.193380 0.029970 19 1 0 0.049727 0.832233 1.402581 20 1 0 -0.079282 -0.909585 1.389933 21 1 0 1.092749 -1.224269 -1.447456 22 1 0 3.275102 -1.212423 -0.136278 23 1 0 3.233187 1.004350 -0.618928 24 1 0 0.997031 1.195184 -1.497793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187374 1.1034800 0.8104909 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7642754805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000502 -0.000235 -0.000378 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872036500205E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0025 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 0.000358454 0.000364821 0.000918834 2 6 0.000039697 0.000331006 -0.000160797 3 6 -0.000493178 -0.000439402 -0.000327259 4 6 -0.000727338 -0.000132868 -0.000099115 5 6 0.000130594 0.000808927 -0.000341749 6 6 -0.001145650 -0.000809463 -0.000605771 7 1 -0.000012552 -0.000010096 -0.000048580 8 1 0.000249146 -0.000052526 0.000035122 9 1 0.000200503 -0.000069052 0.000038772 10 6 0.000841790 0.000131502 0.000130338 11 6 0.001363730 0.000450237 0.000046391 12 1 0.000116832 0.000042262 -0.000018562 13 1 0.000082876 -0.000228875 0.000043318 14 6 -0.000325943 -0.000063840 0.000340752 15 6 -0.000395375 -0.000189735 0.000352880 16 1 0.000174803 -0.000095838 -0.000051863 17 1 -0.000047383 0.000035717 -0.000094044 18 1 -0.000053055 -0.000050815 -0.000061925 19 1 -0.000197617 0.000215802 0.000069221 20 1 -0.000119908 -0.000193746 -0.000138951 21 1 0.000054852 -0.000076236 -0.000044426 22 1 -0.000030529 -0.000164539 -0.000200166 23 1 0.000135511 0.000173018 0.000189123 24 1 -0.000200258 0.000023739 0.000028457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363730 RMS 0.000362065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200150 RMS 0.000239698 Search for a saddle point. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08389 0.00001 0.00402 0.00659 0.01045 Eigenvalues --- 0.01481 0.01681 0.02010 0.02230 0.02576 Eigenvalues --- 0.02717 0.02838 0.02891 0.02996 0.03230 Eigenvalues --- 0.03329 0.03462 0.03726 0.04358 0.05434 Eigenvalues --- 0.06048 0.07028 0.07427 0.07584 0.07797 Eigenvalues --- 0.08234 0.08918 0.09036 0.09567 0.10368 Eigenvalues --- 0.10916 0.11092 0.11110 0.11541 0.11737 Eigenvalues --- 0.12456 0.13004 0.14174 0.15765 0.17659 Eigenvalues --- 0.19012 0.21249 0.25027 0.25249 0.25329 Eigenvalues --- 0.25340 0.25405 0.25492 0.26562 0.26665 Eigenvalues --- 0.27087 0.27190 0.27396 0.27486 0.27754 Eigenvalues --- 0.29661 0.33355 0.35606 0.39025 0.40068 Eigenvalues --- 0.41242 0.44567 0.47134 0.48192 0.73536 Eigenvalues --- 0.74522 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D34 1 0.34662 0.30916 -0.25728 0.23171 0.19737 D37 D33 D23 A16 D50 1 -0.19158 0.18165 0.18112 -0.17973 -0.17860 RFO step: Lambda0=4.784197329D-06 Lambda=-1.68994600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07798824 RMS(Int)= 0.00388230 Iteration 2 RMS(Cart)= 0.00489129 RMS(Int)= 0.00076439 Iteration 3 RMS(Cart)= 0.00001418 RMS(Int)= 0.00076426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90126 0.00003 0.00000 0.00043 0.00040 2.90166 R2 2.91409 -0.00023 0.00000 -0.00267 -0.00320 2.91088 R3 2.09497 0.00006 0.00000 -0.00146 -0.00146 2.09351 R4 2.09269 0.00013 0.00000 0.00233 0.00233 2.09503 R5 2.84018 0.00010 0.00000 0.00000 0.00016 2.84034 R6 2.09679 0.00008 0.00000 0.00247 0.00247 2.09926 R7 2.09602 0.00002 0.00000 0.00012 0.00012 2.09614 R8 2.62616 -0.00060 0.00000 -0.00244 -0.00238 2.62378 R9 2.07238 -0.00016 0.00000 -0.00185 -0.00185 2.07053 R10 2.83963 -0.00001 0.00000 0.00297 0.00310 2.84273 R11 2.63040 -0.00120 0.00000 -0.00518 -0.00553 2.62487 R12 2.06837 -0.00002 0.00000 0.00034 0.00034 2.06871 R13 2.90275 0.00013 0.00000 -0.00552 -0.00596 2.89679 R14 2.09817 0.00006 0.00000 -0.00045 -0.00045 2.09772 R15 2.09908 0.00000 0.00000 -0.00174 -0.00174 2.09733 R16 2.09311 -0.00001 0.00000 0.00276 0.00276 2.09587 R17 2.09426 0.00002 0.00000 0.00090 0.00090 2.09516 R18 2.06021 0.00004 0.00000 0.00222 0.00222 2.06242 R19 2.66467 0.00062 0.00000 0.00145 0.00180 2.66647 R20 2.66350 0.00070 0.00000 0.00305 0.00325 2.66675 R21 2.06388 -0.00006 0.00000 -0.00215 -0.00215 2.06174 R22 2.62021 0.00061 0.00000 0.00133 0.00186 2.62207 R23 2.06090 0.00005 0.00000 -0.00083 -0.00083 2.06007 R24 2.05989 0.00007 0.00000 0.00044 0.00044 2.06033 A1 2.02137 -0.00042 0.00000 -0.00439 -0.00811 2.01325 A2 1.89712 0.00032 0.00000 0.00834 0.00962 1.90674 A3 1.90023 -0.00011 0.00000 -0.01265 -0.01162 1.88861 A4 1.90004 0.00012 0.00000 0.00239 0.00339 1.90343 A5 1.89675 0.00021 0.00000 0.00668 0.00785 1.90460 A6 1.83980 -0.00009 0.00000 -0.00002 -0.00055 1.83925 A7 1.94612 0.00002 0.00000 0.00963 0.00846 1.95458 A8 1.91224 -0.00007 0.00000 -0.00797 -0.00718 1.90506 A9 1.91685 -0.00010 0.00000 -0.00122 -0.00138 1.91547 A10 1.92027 0.00008 0.00000 0.00014 0.00063 1.92090 A11 1.92162 0.00006 0.00000 0.00071 0.00095 1.92257 A12 1.84404 0.00000 0.00000 -0.00202 -0.00219 1.84185 A13 2.12251 0.00065 0.00000 0.00081 0.00177 2.12429 A14 2.01162 -0.00022 0.00000 -0.00354 -0.00414 2.00748 A15 2.05112 -0.00035 0.00000 -0.00283 -0.00304 2.04809 A16 2.10305 -0.00015 0.00000 -0.00462 -0.00362 2.09942 A17 2.01484 0.00022 0.00000 0.00374 0.00301 2.01784 A18 2.06929 -0.00010 0.00000 -0.00566 -0.00576 2.06352 A19 1.98090 -0.00046 0.00000 -0.02918 -0.03119 1.94971 A20 1.91963 0.00016 0.00000 0.00940 0.00984 1.92947 A21 1.90818 0.00007 0.00000 0.00471 0.00547 1.91365 A22 1.90466 0.00012 0.00000 0.00142 0.00260 1.90727 A23 1.90478 0.00021 0.00000 0.01346 0.01338 1.91816 A24 1.84036 -0.00007 0.00000 0.00258 0.00224 1.84259 A25 2.02471 0.00106 0.00000 0.01221 0.00800 2.03271 A26 1.89814 -0.00048 0.00000 -0.00770 -0.00635 1.89179 A27 1.89961 -0.00025 0.00000 0.00424 0.00534 1.90495 A28 1.90284 -0.00019 0.00000 -0.00441 -0.00322 1.89963 A29 1.88518 -0.00030 0.00000 0.00371 0.00499 1.89017 A30 1.84508 0.00008 0.00000 -0.01001 -0.01060 1.83448 A31 2.09821 0.00001 0.00000 -0.00399 -0.00357 2.09464 A32 2.12771 0.00002 0.00000 0.01037 0.00945 2.13716 A33 2.04868 -0.00003 0.00000 -0.00582 -0.00534 2.04334 A34 2.15250 -0.00039 0.00000 -0.01288 -0.01402 2.13848 A35 2.08658 0.00002 0.00000 0.00280 0.00325 2.08983 A36 2.03320 0.00036 0.00000 0.00966 0.01029 2.04349 A37 2.12207 0.00013 0.00000 -0.00525 -0.00520 2.11687 A38 2.06613 -0.00008 0.00000 0.00134 0.00123 2.06736 A39 2.07233 -0.00007 0.00000 0.00282 0.00295 2.07528 A40 2.12076 0.00013 0.00000 -0.00217 -0.00198 2.11878 A41 2.06974 -0.00011 0.00000 -0.00091 -0.00100 2.06875 A42 2.07330 -0.00005 0.00000 0.00055 0.00046 2.07376 D1 -1.16051 -0.00008 0.00000 0.09758 0.09807 -1.06244 D2 2.99260 -0.00015 0.00000 0.09648 0.09661 3.08921 D3 0.97447 -0.00005 0.00000 0.10415 0.10407 1.07853 D4 0.98418 0.00004 0.00000 0.10423 0.10434 1.08852 D5 -1.14590 -0.00003 0.00000 0.10312 0.10289 -1.04302 D6 3.11915 0.00006 0.00000 0.11079 0.11035 -3.05369 D7 2.97988 0.00004 0.00000 0.10196 0.10258 3.08246 D8 0.84980 -0.00003 0.00000 0.10085 0.10112 0.95092 D9 -1.16834 0.00006 0.00000 0.10852 0.10858 -1.05975 D10 0.22999 0.00018 0.00000 -0.17724 -0.17702 0.05297 D11 2.38161 0.00031 0.00000 -0.18043 -0.18063 2.20098 D12 -1.89942 0.00003 0.00000 -0.19411 -0.19371 -2.09313 D13 -1.91316 -0.00004 0.00000 -0.18702 -0.18658 -2.09974 D14 0.23847 0.00010 0.00000 -0.19021 -0.19020 0.04827 D15 2.24062 -0.00019 0.00000 -0.20389 -0.20328 2.03734 D16 2.37463 -0.00010 0.00000 -0.19178 -0.19192 2.18270 D17 -1.75693 0.00003 0.00000 -0.19497 -0.19554 -1.95247 D18 0.24522 -0.00026 0.00000 -0.20865 -0.20862 0.03660 D19 2.98005 -0.00018 0.00000 0.02866 0.02752 3.00757 D20 -0.63435 -0.00012 0.00000 0.01525 0.01459 -0.61976 D21 -1.17770 -0.00019 0.00000 0.02512 0.02455 -1.15315 D22 1.49109 -0.00013 0.00000 0.01172 0.01161 1.50270 D23 0.84782 -0.00011 0.00000 0.02317 0.02281 0.87064 D24 -2.76658 -0.00005 0.00000 0.00976 0.00988 -2.75670 D25 0.27509 0.00009 0.00000 0.02012 0.02006 0.29516 D26 -2.72238 0.00007 0.00000 0.01593 0.01593 -2.70645 D27 -2.38354 -0.00001 0.00000 0.03396 0.03353 -2.35002 D28 0.90217 -0.00003 0.00000 0.02978 0.02939 0.93157 D29 -3.01937 0.00005 0.00000 -0.01756 -0.01617 -3.03554 D30 1.12453 0.00010 0.00000 -0.00575 -0.00485 1.11968 D31 -0.88842 0.00005 0.00000 -0.01680 -0.01633 -0.90475 D32 0.58544 0.00014 0.00000 -0.00137 -0.00054 0.58490 D33 -1.55384 0.00019 0.00000 0.01044 0.01078 -1.54306 D34 2.71639 0.00015 0.00000 -0.00061 -0.00070 2.71569 D35 2.64086 0.00001 0.00000 0.02702 0.02698 2.66784 D36 -0.33690 0.00007 0.00000 0.02920 0.02948 -0.30742 D37 -0.97806 -0.00001 0.00000 0.01277 0.01323 -0.96483 D38 2.32737 0.00005 0.00000 0.01495 0.01572 2.34309 D39 0.86166 0.00000 0.00000 0.14426 0.14397 1.00563 D40 -1.28751 0.00002 0.00000 0.14914 0.14920 -1.13831 D41 2.99870 0.00017 0.00000 0.16122 0.16070 -3.12379 D42 3.00919 -0.00003 0.00000 0.13715 0.13713 -3.13687 D43 0.86002 -0.00001 0.00000 0.14204 0.14237 1.00238 D44 -1.13696 0.00015 0.00000 0.15412 0.15386 -0.98310 D45 -1.27118 0.00007 0.00000 0.14829 0.14862 -1.12256 D46 2.86283 0.00009 0.00000 0.15318 0.15385 3.01668 D47 0.86586 0.00025 0.00000 0.16525 0.16534 1.03120 D48 0.68064 0.00014 0.00000 0.01735 0.01680 0.69744 D49 -2.67381 0.00002 0.00000 0.00368 0.00367 -2.67014 D50 -2.32074 0.00012 0.00000 0.01318 0.01269 -2.30805 D51 0.60800 0.00000 0.00000 -0.00048 -0.00044 0.60756 D52 -0.68226 -0.00001 0.00000 -0.00207 -0.00101 -0.68327 D53 2.68938 0.00007 0.00000 0.00297 0.00361 2.69299 D54 2.30013 -0.00010 0.00000 -0.00470 -0.00398 2.29615 D55 -0.61142 -0.00001 0.00000 0.00035 0.00064 -0.61078 D56 0.03071 -0.00004 0.00000 -0.03132 -0.03099 -0.00028 D57 -2.89761 0.00009 0.00000 -0.01746 -0.01765 -2.91525 D58 2.94147 -0.00012 0.00000 -0.03657 -0.03585 2.90561 D59 0.01315 0.00001 0.00000 -0.02271 -0.02251 -0.00937 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.379488 0.001800 NO RMS Displacement 0.078158 0.001200 NO Predicted change in Energy=-1.406211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280453 1.437190 0.404752 2 6 0 -2.555561 0.854765 -0.221836 3 6 0 -3.788270 1.245867 0.544064 4 6 0 -3.695473 3.325323 0.718775 5 6 0 -2.456745 3.728841 -0.033338 6 6 0 -1.219077 2.975099 0.466549 7 1 0 -5.199396 0.219742 -0.717152 8 1 0 -1.156526 1.028833 1.427097 9 1 0 -2.468259 -0.251880 -0.263963 10 6 0 -5.062332 0.962941 0.070246 11 6 0 -4.939436 3.804148 0.328048 12 1 0 -2.282939 4.821266 0.059642 13 1 0 -1.015955 3.275365 1.514719 14 6 0 -6.135731 3.096528 0.572149 15 6 0 -6.194689 1.715915 0.446843 16 1 0 -5.003196 4.678538 -0.321345 17 1 0 -7.066592 3.659323 0.644070 18 1 0 -7.170954 1.230719 0.432648 19 1 0 -3.546864 3.069219 1.772687 20 1 0 -3.658010 1.310654 1.630040 21 1 0 -2.639888 1.186410 -1.276962 22 1 0 -0.409600 1.061697 -0.169445 23 1 0 -0.340333 3.327418 -0.110439 24 1 0 -2.600935 3.541309 -1.117697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535491 0.000000 3 C 2.518960 1.503042 0.000000 4 C 3.081554 2.878855 2.088844 0.000000 5 C 2.612900 2.881946 2.876023 1.504310 0.000000 6 C 1.540373 2.599208 3.097903 2.513724 1.532917 7 H 4.254288 2.763776 2.152876 3.737420 4.505942 8 H 1.107837 2.169465 2.784408 3.495974 3.333689 9 H 2.170488 1.110882 2.153737 3.907455 3.987412 10 C 3.826148 2.526047 1.388446 2.805306 3.801317 11 C 4.358501 3.831983 2.813654 1.389023 2.509985 12 H 3.546272 3.985810 3.909496 2.160452 1.110066 13 H 2.163533 3.353404 3.570261 2.795682 2.162868 14 C 5.133726 4.298084 2.989365 2.455343 3.781716 15 C 4.922313 3.798942 2.453823 2.984999 4.272548 16 H 4.989224 4.541151 3.742753 2.150158 2.732999 17 H 6.202785 5.381890 4.072120 3.388448 4.659872 18 H 5.894184 4.676702 3.384552 4.067948 5.355513 19 H 3.109885 3.140798 2.211878 1.094717 2.210246 20 H 2.677708 2.202879 1.095678 2.211493 3.171356 21 H 2.176951 1.109229 2.153707 3.110012 2.836212 22 H 1.108640 2.156552 3.458096 4.087774 3.364965 23 H 2.173065 3.321696 4.080380 3.456091 2.155524 24 H 2.913561 2.832339 3.072502 2.148788 1.109861 6 7 8 9 10 6 C 0.000000 7 H 4.983581 0.000000 8 H 2.171293 4.647282 0.000000 9 H 3.536594 2.808366 2.494104 0.000000 10 C 4.356195 1.091388 4.135300 2.883869 0.000000 11 C 3.814128 3.742725 4.818785 4.786288 2.855525 12 H 2.169264 5.503013 4.185843 5.086833 4.755187 13 H 1.109089 5.640857 2.252630 4.208842 4.879239 14 C 4.919287 3.288604 5.458826 5.035997 2.440550 15 C 5.132508 2.141034 5.178423 4.273610 1.411038 16 H 4.223983 4.480627 5.583391 5.544205 3.736643 17 H 5.890085 4.143678 6.516248 6.104646 3.408344 18 H 6.202325 2.496227 6.099428 4.979830 2.156230 19 H 2.670851 4.129126 3.161696 4.042404 3.103442 20 H 3.173717 3.012519 2.525476 2.728418 2.127435 21 H 2.873664 2.792655 3.088224 1.767569 2.780853 22 H 2.172752 4.893979 1.762931 2.443869 4.659949 23 H 1.108709 5.799677 2.883346 4.166895 5.284002 24 H 2.177145 4.236183 3.856790 3.890340 3.757348 11 12 13 14 15 11 C 0.000000 12 H 2.857192 0.000000 13 H 4.132978 2.472308 0.000000 14 C 1.411182 4.252222 5.208890 0.000000 15 C 2.439362 5.009482 5.512851 1.387541 0.000000 16 H 1.091024 2.750512 4.608483 2.140963 3.284342 17 H 2.155374 4.957318 6.125003 1.090144 2.139147 18 H 3.407807 6.076499 6.575368 2.138314 1.090279 19 H 2.136904 2.757117 2.552361 2.853817 3.255806 20 H 3.091076 4.084283 3.294518 3.232272 2.828239 21 H 3.836214 3.889229 3.846346 4.391888 3.986037 22 H 5.318643 4.206690 2.846823 6.122016 5.854491 23 H 4.644491 2.456467 1.760770 5.840024 6.097622 24 H 2.761856 1.767919 3.084234 3.943119 4.323761 16 17 18 19 20 16 H 0.000000 17 H 2.495682 0.000000 18 H 4.141875 2.440022 0.000000 19 H 3.015921 3.743058 4.278997 0.000000 20 H 4.118261 4.255211 3.712265 1.767839 0.000000 21 H 4.323585 5.422304 4.843066 3.697018 3.082640 22 H 5.848567 7.192011 6.790213 4.200530 3.721867 23 H 4.859249 6.776578 7.165785 3.727556 4.254831 24 H 2.774585 4.802066 5.350464 3.077657 3.693682 21 22 23 24 21 H 0.000000 22 H 2.493258 0.000000 23 H 3.351514 2.267548 0.000000 24 H 2.360601 3.442326 2.484078 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379334 -0.759547 0.220244 2 6 0 1.149786 -1.443283 -0.394939 3 6 0 -0.121217 -1.051424 0.305157 4 6 0 -0.121947 1.037333 0.324119 5 6 0 1.120995 1.438389 -0.422337 6 6 0 2.373610 0.779891 0.166875 7 1 0 -1.448407 -2.230573 -0.912649 8 1 0 2.489131 -1.084591 1.273616 9 1 0 1.285120 -2.544999 -0.350614 10 6 0 -1.367074 -1.425352 -0.180439 11 6 0 -1.372544 1.429816 -0.135608 12 1 0 1.245460 2.541359 -0.407768 13 1 0 2.531697 1.166244 1.194405 14 6 0 -2.544703 0.689807 0.128711 15 6 0 -2.541284 -0.697558 0.106914 16 1 0 -1.453392 2.249627 -0.850946 17 1 0 -3.500325 1.214390 0.132304 18 1 0 -3.495236 -1.225450 0.102915 19 1 0 0.005085 0.867420 1.398083 20 1 0 -0.027077 -0.900086 1.386242 21 1 0 1.083786 -1.195342 -1.474086 22 1 0 3.282454 -1.137669 -0.299834 23 1 0 3.253875 1.126973 -0.410970 24 1 0 1.018093 1.164270 -1.492880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4277367 1.1053815 0.8128363 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9675293074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001115 0.000172 -0.004634 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873055356159E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0025 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 -0.000380778 -0.000072281 -0.001952548 2 6 -0.000213947 -0.001727602 0.000473515 3 6 0.001432182 0.001373577 0.001152799 4 6 0.001878269 0.000106228 -0.000794758 5 6 -0.000366767 -0.000506604 0.001079738 6 6 0.003527687 0.000819340 0.001056776 7 1 -0.000037193 0.000300596 -0.000004114 8 1 -0.000319363 0.000033940 -0.000075812 9 1 -0.000271746 0.000248476 -0.000081565 10 6 -0.002549352 -0.001271738 -0.000547035 11 6 -0.003519281 -0.000536610 -0.000242611 12 1 -0.000398445 -0.000187444 0.000130293 13 1 -0.000034408 0.000322150 0.000001186 14 6 0.001074072 0.000648217 -0.000926172 15 6 0.000418805 -0.000026300 -0.000559316 16 1 -0.000454532 0.000233837 0.000238293 17 1 -0.000037764 -0.000178205 0.000404952 18 1 0.000093531 0.000069054 -0.000101611 19 1 -0.000049362 -0.000237884 0.000031179 20 1 0.000256886 0.000479738 0.000553220 21 1 -0.000195744 0.000129924 0.000085619 22 1 0.000084149 0.000447069 0.000293783 23 1 -0.000122033 -0.000539564 -0.000243377 24 1 0.000185134 0.000072087 0.000027566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527687 RMS 0.000906261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003114586 RMS 0.000606202 Search for a saddle point. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08647 -0.00022 0.00532 0.00662 0.01044 Eigenvalues --- 0.01494 0.01671 0.02012 0.02253 0.02593 Eigenvalues --- 0.02722 0.02848 0.02892 0.02997 0.03247 Eigenvalues --- 0.03335 0.03469 0.03738 0.04322 0.05461 Eigenvalues --- 0.06036 0.07026 0.07427 0.07583 0.07799 Eigenvalues --- 0.08242 0.08947 0.09062 0.09596 0.10398 Eigenvalues --- 0.10922 0.11082 0.11101 0.11532 0.11737 Eigenvalues --- 0.12487 0.13029 0.14495 0.15877 0.17975 Eigenvalues --- 0.19055 0.21264 0.25034 0.25255 0.25331 Eigenvalues --- 0.25341 0.25406 0.25501 0.26593 0.26685 Eigenvalues --- 0.27115 0.27209 0.27408 0.27493 0.27755 Eigenvalues --- 0.29617 0.33437 0.35600 0.39090 0.40144 Eigenvalues --- 0.41277 0.44629 0.47084 0.48196 0.73489 Eigenvalues --- 0.74580 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D34 1 0.35147 0.31384 -0.25576 0.23631 0.19828 D37 D23 D33 D21 A16 1 -0.18908 0.18777 0.18444 0.18262 -0.18109 RFO step: Lambda0=1.012404131D-05 Lambda=-5.35370835D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09169863 RMS(Int)= 0.00462841 Iteration 2 RMS(Cart)= 0.00637319 RMS(Int)= 0.00119084 Iteration 3 RMS(Cart)= 0.00002090 RMS(Int)= 0.00119070 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00119070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90166 0.00064 0.00000 -0.00350 -0.00407 2.89759 R2 2.91088 0.00042 0.00000 0.00547 0.00438 2.91526 R3 2.09351 -0.00012 0.00000 0.00139 0.00139 2.09490 R4 2.09503 -0.00024 0.00000 0.00000 0.00000 2.09503 R5 2.84034 0.00042 0.00000 0.00146 0.00178 2.84212 R6 2.09926 -0.00027 0.00000 -0.00155 -0.00155 2.09772 R7 2.09614 -0.00003 0.00000 0.00198 0.00198 2.09812 R8 2.62378 0.00240 0.00000 0.00937 0.00895 2.63273 R9 2.07053 0.00061 0.00000 -0.00100 -0.00100 2.06953 R10 2.84273 0.00048 0.00000 -0.00473 -0.00446 2.83827 R11 2.62487 0.00311 0.00000 0.00371 0.00353 2.62841 R12 2.06871 0.00008 0.00000 0.00302 0.00302 2.07174 R13 2.89679 0.00138 0.00000 0.00638 0.00599 2.90278 R14 2.09772 -0.00024 0.00000 0.00025 0.00025 2.09797 R15 2.09733 -0.00006 0.00000 -0.00009 -0.00009 2.09724 R16 2.09587 0.00008 0.00000 -0.00210 -0.00210 2.09378 R17 2.09516 -0.00014 0.00000 -0.00326 -0.00326 2.09190 R18 2.06242 -0.00020 0.00000 -0.00155 -0.00155 2.06087 R19 2.66647 -0.00099 0.00000 -0.00137 -0.00082 2.66566 R20 2.66675 -0.00111 0.00000 -0.00116 -0.00058 2.66617 R21 2.06174 0.00007 0.00000 -0.00009 -0.00009 2.06164 R22 2.62207 -0.00031 0.00000 -0.00012 0.00097 2.62304 R23 2.06007 -0.00003 0.00000 0.00035 0.00035 2.06042 R24 2.06033 -0.00011 0.00000 -0.00035 -0.00035 2.05998 A1 2.01325 0.00123 0.00000 0.03369 0.02769 2.04095 A2 1.90674 -0.00078 0.00000 -0.01338 -0.01150 1.89524 A3 1.88861 0.00021 0.00000 -0.00159 0.00021 1.88882 A4 1.90343 -0.00045 0.00000 -0.00641 -0.00517 1.89827 A5 1.90460 -0.00051 0.00000 -0.01376 -0.01145 1.89314 A6 1.83925 0.00024 0.00000 -0.00148 -0.00246 1.83680 A7 1.95458 0.00024 0.00000 0.01742 0.01370 1.96828 A8 1.90506 0.00001 0.00000 -0.00045 0.00086 1.90592 A9 1.91547 0.00014 0.00000 -0.00390 -0.00306 1.91241 A10 1.92090 0.00003 0.00000 -0.00259 -0.00087 1.92002 A11 1.92257 -0.00046 0.00000 -0.01225 -0.01172 1.91086 A12 1.84185 0.00003 0.00000 0.00076 0.00025 1.84210 A13 2.12429 -0.00150 0.00000 -0.03418 -0.03204 2.09225 A14 2.00748 0.00061 0.00000 0.01267 0.01206 2.01954 A15 2.04809 0.00080 0.00000 0.02567 0.02478 2.07287 A16 2.09942 0.00137 0.00000 0.03420 0.03586 2.13528 A17 2.01784 -0.00051 0.00000 -0.00721 -0.00784 2.01000 A18 2.06352 -0.00064 0.00000 -0.01326 -0.01437 2.04916 A19 1.94971 0.00161 0.00000 0.01473 0.01157 1.96128 A20 1.92947 -0.00042 0.00000 -0.01379 -0.01201 1.91745 A21 1.91365 -0.00071 0.00000 0.00590 0.00609 1.91974 A22 1.90727 -0.00016 0.00000 0.00163 0.00271 1.90998 A23 1.91816 -0.00062 0.00000 -0.00860 -0.00789 1.91027 A24 1.84259 0.00021 0.00000 -0.00092 -0.00133 1.84126 A25 2.03271 -0.00207 0.00000 -0.02249 -0.02776 2.00496 A26 1.89179 0.00059 0.00000 0.01486 0.01563 1.90742 A27 1.90495 0.00057 0.00000 -0.00530 -0.00299 1.90196 A28 1.89963 0.00058 0.00000 -0.00181 -0.00013 1.89950 A29 1.89017 0.00069 0.00000 0.00869 0.01011 1.90028 A30 1.83448 -0.00020 0.00000 0.00913 0.00834 1.84282 A31 2.09464 0.00025 0.00000 -0.00286 -0.00247 2.09217 A32 2.13716 -0.00034 0.00000 0.00157 0.00034 2.13750 A33 2.04334 0.00005 0.00000 -0.00296 -0.00275 2.04059 A34 2.13848 0.00047 0.00000 -0.00246 -0.00345 2.13504 A35 2.08983 0.00019 0.00000 0.00913 0.00951 2.09934 A36 2.04349 -0.00064 0.00000 -0.00235 -0.00219 2.04131 A37 2.11687 0.00032 0.00000 0.00635 0.00609 2.12296 A38 2.06736 -0.00001 0.00000 0.00226 0.00225 2.06961 A39 2.07528 -0.00026 0.00000 -0.00280 -0.00298 2.07230 A40 2.11878 -0.00004 0.00000 0.00146 0.00128 2.12007 A41 2.06875 0.00008 0.00000 -0.00001 0.00005 2.06880 A42 2.07376 0.00001 0.00000 -0.00033 -0.00031 2.07344 D1 -1.06244 0.00056 0.00000 0.14310 0.14491 -0.91753 D2 3.08921 0.00036 0.00000 0.13514 0.13620 -3.05778 D3 1.07853 0.00024 0.00000 0.13663 0.13711 1.21565 D4 1.08852 0.00023 0.00000 0.14849 0.14898 1.23750 D5 -1.04302 0.00003 0.00000 0.14053 0.14027 -0.90275 D6 -3.05369 -0.00009 0.00000 0.14202 0.14118 -2.91251 D7 3.08246 0.00022 0.00000 0.13897 0.14031 -3.06042 D8 0.95092 0.00001 0.00000 0.13100 0.13160 1.08252 D9 -1.05975 -0.00010 0.00000 0.13249 0.13251 -0.92724 D10 0.05297 -0.00049 0.00000 -0.20321 -0.20299 -0.15002 D11 2.20098 -0.00073 0.00000 -0.20979 -0.21066 1.99032 D12 -2.09313 -0.00036 0.00000 -0.19393 -0.19402 -2.28716 D13 -2.09974 0.00001 0.00000 -0.20485 -0.20376 -2.30350 D14 0.04827 -0.00023 0.00000 -0.21142 -0.21143 -0.16316 D15 2.03734 0.00014 0.00000 -0.19556 -0.19479 1.84255 D16 2.18270 0.00025 0.00000 -0.19221 -0.19206 1.99064 D17 -1.95247 0.00002 0.00000 -0.19878 -0.19974 -2.15221 D18 0.03660 0.00038 0.00000 -0.18292 -0.18310 -0.14650 D19 3.00757 0.00010 0.00000 0.02518 0.02395 3.03152 D20 -0.61976 0.00015 0.00000 0.04234 0.04200 -0.57776 D21 -1.15315 0.00029 0.00000 0.03460 0.03382 -1.11933 D22 1.50270 0.00035 0.00000 0.05175 0.05187 1.55457 D23 0.87064 0.00008 0.00000 0.02684 0.02684 0.89747 D24 -2.75670 0.00013 0.00000 0.04400 0.04489 -2.71181 D25 0.29516 -0.00011 0.00000 0.00702 0.00799 0.30315 D26 -2.70645 0.00016 0.00000 0.04404 0.04543 -2.66102 D27 -2.35002 -0.00010 0.00000 -0.00659 -0.00663 -2.35665 D28 0.93157 0.00017 0.00000 0.03042 0.03081 0.96238 D29 -3.03554 0.00039 0.00000 0.04538 0.04636 -2.98918 D30 1.11968 -0.00022 0.00000 0.04282 0.04344 1.16313 D31 -0.90475 0.00019 0.00000 0.04845 0.04846 -0.85630 D32 0.58490 0.00013 0.00000 0.01967 0.01974 0.60464 D33 -1.54306 -0.00047 0.00000 0.01711 0.01682 -1.52624 D34 2.71569 -0.00007 0.00000 0.02274 0.02183 2.73752 D35 2.66784 -0.00014 0.00000 0.04085 0.03945 2.70729 D36 -0.30742 -0.00023 0.00000 0.00970 0.00853 -0.29889 D37 -0.96483 0.00018 0.00000 0.06930 0.06879 -0.89604 D38 2.34309 0.00008 0.00000 0.03814 0.03787 2.38096 D39 1.00563 -0.00059 0.00000 0.11374 0.11169 1.11732 D40 -1.13831 -0.00035 0.00000 0.11176 0.11104 -1.02727 D41 -3.12379 -0.00077 0.00000 0.09746 0.09597 -3.02781 D42 -3.13687 -0.00016 0.00000 0.10727 0.10612 -3.03075 D43 1.00238 0.00008 0.00000 0.10529 0.10547 1.10785 D44 -0.98310 -0.00034 0.00000 0.09099 0.09040 -0.89270 D45 -1.12256 -0.00034 0.00000 0.10228 0.10165 -1.02092 D46 3.01668 -0.00011 0.00000 0.10030 0.10100 3.11768 D47 1.03120 -0.00052 0.00000 0.08600 0.08593 1.11713 D48 0.69744 -0.00027 0.00000 -0.03025 -0.02992 0.66752 D49 -2.67014 -0.00002 0.00000 -0.02460 -0.02472 -2.69487 D50 -2.30805 -0.00003 0.00000 0.00574 0.00647 -2.30157 D51 0.60756 0.00022 0.00000 0.01139 0.01167 0.61923 D52 -0.68327 0.00024 0.00000 -0.01797 -0.01851 -0.70178 D53 2.69299 0.00000 0.00000 -0.04588 -0.04606 2.64693 D54 2.29615 0.00040 0.00000 0.01345 0.01250 2.30865 D55 -0.61078 0.00017 0.00000 -0.01447 -0.01505 -0.62582 D56 -0.00028 0.00032 0.00000 0.00035 0.00019 -0.00008 D57 -2.91525 0.00006 0.00000 -0.00535 -0.00506 -2.92031 D58 2.90561 0.00059 0.00000 0.02906 0.02847 2.93408 D59 -0.00937 0.00033 0.00000 0.02336 0.02322 0.01385 Item Value Threshold Converged? Maximum Force 0.003115 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.393138 0.001800 NO RMS Displacement 0.091873 0.001200 NO Predicted change in Energy=-4.123017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269541 1.435943 0.317971 2 6 0 -2.581569 0.857786 -0.225578 3 6 0 -3.779715 1.271933 0.583679 4 6 0 -3.706111 3.361937 0.689157 5 6 0 -2.426837 3.736074 -0.003178 6 6 0 -1.218167 2.961261 0.543030 7 1 0 -5.193580 0.158310 -0.601491 8 1 0 -1.027315 0.926355 1.272214 9 1 0 -2.507850 -0.249416 -0.255717 10 6 0 -5.060439 0.940119 0.147098 11 6 0 -4.948768 3.800818 0.244443 12 1 0 -2.245398 4.826199 0.102891 13 1 0 -1.120907 3.168161 1.627167 14 6 0 -6.140397 3.097700 0.520517 15 6 0 -6.195391 1.711528 0.473626 16 1 0 -5.020358 4.644408 -0.443639 17 1 0 -7.073988 3.657532 0.582226 18 1 0 -7.170252 1.223902 0.486634 19 1 0 -3.606952 3.122809 1.754471 20 1 0 -3.606066 1.402185 1.657100 21 1 0 -2.719319 1.175639 -1.280428 22 1 0 -0.452858 1.155840 -0.377485 23 1 0 -0.296351 3.362592 0.079772 24 1 0 -2.519084 3.555617 -1.094328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533338 0.000000 3 C 2.529520 1.503984 0.000000 4 C 3.127955 2.893459 2.093958 0.000000 5 C 2.594817 2.891011 2.871702 1.501948 0.000000 6 C 1.542688 2.621875 3.068715 2.524234 1.536087 7 H 4.227982 2.730051 2.154947 3.760527 4.562153 8 H 1.108572 2.159581 2.858183 3.667146 3.388187 9 H 2.168631 1.110063 2.153306 3.920521 3.994305 10 C 3.827002 2.508080 1.393182 2.827230 3.843931 11 C 4.374329 3.806046 2.806604 1.390893 2.534885 12 H 3.534458 3.996148 3.901037 2.149757 1.110199 13 H 2.176388 3.302124 3.428383 2.756935 2.164718 14 C 5.150505 4.270730 2.985002 2.454386 3.804248 15 C 4.936008 3.778555 2.457814 2.994465 4.304431 16 H 4.994290 4.509296 3.737401 2.157592 2.783061 17 H 6.220683 5.354713 4.067348 3.382515 4.684536 18 H 5.906928 4.658036 3.392266 4.075841 5.389889 19 H 3.220642 3.178416 2.196894 1.096316 2.204109 20 H 2.693279 2.211434 1.095150 2.188047 3.097441 21 H 2.173590 1.110276 2.146766 3.103695 2.876238 22 H 1.108642 2.154836 3.464865 4.072867 3.270215 23 H 2.171593 3.404337 4.093727 3.463786 2.164565 24 H 2.837070 2.834946 3.101630 2.151131 1.109812 6 7 8 9 10 6 C 0.000000 7 H 4.997036 0.000000 8 H 2.170017 4.632325 0.000000 9 H 3.551017 2.738421 2.430842 0.000000 10 C 4.359453 1.090568 4.187143 2.844814 0.000000 11 C 3.835543 3.747452 4.969572 4.755275 2.864532 12 H 2.174147 5.565709 4.249685 5.095031 4.798752 13 H 1.107980 5.532882 2.271661 4.141098 4.761794 14 C 4.924172 3.285632 5.605658 5.000113 2.441497 15 C 5.132193 2.138221 5.288030 4.239718 1.410606 16 H 4.273541 4.492215 5.719481 5.504319 3.751310 17 H 5.897200 4.145078 6.670657 6.067620 3.409992 18 H 6.200718 2.495343 6.200109 4.945679 2.155720 19 H 2.683277 4.105630 3.422208 4.076859 3.075777 20 H 3.061687 3.027980 2.650379 2.755491 2.146815 21 H 2.960896 2.760050 3.072622 1.767918 2.752116 22 H 2.166239 4.849710 1.761866 2.492501 4.642362 23 H 1.106987 5.891892 2.809177 4.248515 5.345039 24 H 2.174071 4.351725 3.839129 3.896366 3.852330 11 12 13 14 15 11 C 0.000000 12 H 2.894763 0.000000 13 H 4.118822 2.517336 0.000000 14 C 1.410876 4.281721 5.140517 0.000000 15 C 2.443712 5.043914 5.403964 1.388054 0.000000 16 H 1.090974 2.834105 4.655455 2.139249 3.289963 17 H 2.156662 4.991075 6.063873 1.090327 2.137909 18 H 3.410886 6.113754 6.455659 2.138427 1.090093 19 H 2.130811 2.735522 2.489715 2.818088 3.214389 20 H 3.090613 3.998856 3.048865 3.254140 2.863724 21 H 3.766595 3.932526 3.870293 4.317580 3.930262 22 H 5.253181 4.112845 2.917936 6.076621 5.831798 23 H 4.675911 2.437511 1.764122 5.866626 6.138388 24 H 2.784923 1.767093 3.084081 3.991406 4.401633 16 17 18 19 20 16 H 0.000000 17 H 2.498743 0.000000 18 H 4.145758 2.437408 0.000000 19 H 3.024015 3.698707 4.232064 0.000000 20 H 4.114041 4.274159 3.755689 1.723377 0.000000 21 H 4.245864 5.347188 4.789117 3.713486 3.076802 22 H 5.747742 7.142749 6.773087 4.285149 3.760710 23 H 4.922728 6.802633 7.210412 3.717820 4.157567 24 H 2.804503 4.854727 5.437803 3.080006 3.659119 21 22 23 24 21 H 0.000000 22 H 2.439784 0.000000 23 H 3.536055 2.259056 0.000000 24 H 2.395626 3.246857 2.521173 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390562 -0.778010 0.122911 2 6 0 1.118146 -1.443587 -0.414760 3 6 0 -0.117827 -1.026802 0.333992 4 6 0 -0.129015 1.066886 0.302330 5 6 0 1.153847 1.446995 -0.380043 6 6 0 2.375841 0.759573 0.247445 7 1 0 -1.452764 -2.272322 -0.810745 8 1 0 2.625260 -1.213857 1.114822 9 1 0 1.235919 -2.546453 -0.369400 10 6 0 -1.371653 -1.438503 -0.112530 11 6 0 -1.374714 1.424614 -0.202495 12 1 0 1.289439 2.548223 -0.341940 13 1 0 2.434035 1.040640 1.317601 14 6 0 -2.545322 0.692900 0.088783 15 6 0 -2.544729 -0.694461 0.132630 16 1 0 -1.459609 2.217830 -0.946691 17 1 0 -3.501463 1.216930 0.089046 18 1 0 -3.499757 -1.219644 0.152801 19 1 0 -0.050952 0.902100 1.383376 20 1 0 0.019968 -0.819731 1.400522 21 1 0 0.998162 -1.201206 -1.491592 22 1 0 3.237039 -1.069313 -0.531083 23 1 0 3.294079 1.167141 -0.217471 24 1 0 1.099826 1.192038 -1.458821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221079 1.1022925 0.8099112 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7537742443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000796 -0.000218 0.001824 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873842461996E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0025 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 0.003389354 -0.000186777 0.000934096 2 6 -0.000686321 0.000851452 0.000577412 3 6 -0.001644415 -0.003427558 -0.001986087 4 6 -0.002267503 -0.000849848 -0.000579166 5 6 -0.000018901 0.002506775 -0.001097641 6 6 -0.003541686 -0.001351203 -0.000129853 7 1 0.000001876 -0.000383952 0.000252984 8 1 0.000145912 0.000520725 0.000315569 9 1 0.000129462 -0.000095864 -0.000109774 10 6 0.001878366 0.002967618 0.000973171 11 6 0.002504480 0.000889965 0.000593944 12 1 0.000206678 0.000029669 0.000038682 13 1 0.000278608 -0.000394664 -0.000056102 14 6 -0.000614757 -0.001918654 0.000796094 15 6 0.000500831 0.001431130 0.000494304 16 1 0.000472303 -0.000306877 -0.000090126 17 1 0.000099847 0.000021385 -0.000811478 18 1 -0.000024595 0.000005291 0.000096293 19 1 0.000096866 0.000946531 0.000490228 20 1 -0.000448601 -0.001169993 -0.000377147 21 1 -0.000019479 0.000020933 0.000027013 22 1 -0.000113056 -0.000315181 -0.000243752 23 1 -0.000076900 0.000064167 -0.000084165 24 1 -0.000248370 0.000144932 -0.000024499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003541686 RMS 0.001138896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003367652 RMS 0.000782007 Search for a saddle point. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07767 -0.00082 0.00398 0.00684 0.01062 Eigenvalues --- 0.01519 0.01680 0.02034 0.02279 0.02607 Eigenvalues --- 0.02743 0.02867 0.02895 0.03001 0.03268 Eigenvalues --- 0.03342 0.03481 0.03769 0.04329 0.05446 Eigenvalues --- 0.06020 0.07028 0.07428 0.07593 0.07800 Eigenvalues --- 0.08247 0.08912 0.09092 0.09650 0.10446 Eigenvalues --- 0.10881 0.11099 0.11144 0.11560 0.11754 Eigenvalues --- 0.12499 0.13003 0.14820 0.15951 0.18027 Eigenvalues --- 0.19153 0.21290 0.25057 0.25255 0.25334 Eigenvalues --- 0.25341 0.25409 0.25507 0.26593 0.26713 Eigenvalues --- 0.27144 0.27238 0.27416 0.27496 0.27754 Eigenvalues --- 0.29647 0.33502 0.35615 0.39210 0.40246 Eigenvalues --- 0.41319 0.44684 0.47113 0.48220 0.73539 Eigenvalues --- 0.74676 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 0.34830 0.30160 -0.26315 0.21236 -0.20556 D34 D33 D22 A16 D24 1 0.19602 0.18799 -0.18142 -0.17913 -0.17779 RFO step: Lambda0=5.038026357D-05 Lambda=-1.10914022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08619582 RMS(Int)= 0.00399815 Iteration 2 RMS(Cart)= 0.00546646 RMS(Int)= 0.00090438 Iteration 3 RMS(Cart)= 0.00001567 RMS(Int)= 0.00090426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89759 0.00121 0.00000 0.00608 0.00594 2.90353 R2 2.91526 0.00044 0.00000 -0.00243 -0.00286 2.91240 R3 2.09490 0.00006 0.00000 -0.00100 -0.00100 2.09390 R4 2.09503 0.00015 0.00000 -0.00190 -0.00190 2.09313 R5 2.84212 -0.00046 0.00000 -0.00619 -0.00596 2.83615 R6 2.09772 0.00011 0.00000 -0.00006 -0.00006 2.09766 R7 2.09812 -0.00002 0.00000 0.00341 0.00341 2.10152 R8 2.63273 -0.00278 0.00000 -0.00960 -0.00966 2.62307 R9 2.06953 -0.00058 0.00000 -0.00219 -0.00219 2.06734 R10 2.83827 -0.00047 0.00000 0.00648 0.00647 2.84474 R11 2.62841 -0.00320 0.00000 -0.00607 -0.00621 2.62220 R12 2.07174 0.00028 0.00000 0.00184 0.00184 2.07358 R13 2.90278 0.00060 0.00000 -0.00428 -0.00448 2.89830 R14 2.09797 0.00007 0.00000 -0.00134 -0.00134 2.09664 R15 2.09724 0.00002 0.00000 -0.00344 -0.00344 2.09380 R16 2.09378 -0.00010 0.00000 0.00083 0.00083 2.09461 R17 2.09190 -0.00001 0.00000 0.00329 0.00329 2.09519 R18 2.06087 0.00010 0.00000 0.00621 0.00621 2.06708 R19 2.66566 0.00059 0.00000 -0.00356 -0.00325 2.66241 R20 2.66617 0.00041 0.00000 -0.00179 -0.00168 2.66449 R21 2.06164 -0.00021 0.00000 -0.00283 -0.00283 2.05882 R22 2.62304 -0.00088 0.00000 -0.00317 -0.00277 2.62027 R23 2.06042 -0.00012 0.00000 -0.00076 -0.00076 2.05966 R24 2.05998 0.00002 0.00000 0.00265 0.00265 2.06262 A1 2.04095 -0.00148 0.00000 -0.03139 -0.03547 2.00547 A2 1.89524 0.00094 0.00000 0.01715 0.01815 1.91339 A3 1.88882 0.00006 0.00000 -0.00444 -0.00309 1.88573 A4 1.89827 0.00018 0.00000 -0.00980 -0.00827 1.88999 A5 1.89314 0.00055 0.00000 0.02473 0.02560 1.91874 A6 1.83680 -0.00014 0.00000 0.00761 0.00700 1.84379 A7 1.96828 0.00011 0.00000 0.01126 0.00981 1.97808 A8 1.90592 0.00058 0.00000 0.00685 0.00790 1.91382 A9 1.91241 -0.00071 0.00000 -0.01251 -0.01293 1.89948 A10 1.92002 -0.00022 0.00000 0.00916 0.00910 1.92912 A11 1.91086 0.00023 0.00000 -0.01116 -0.01038 1.90047 A12 1.84210 0.00000 0.00000 -0.00474 -0.00486 1.83724 A13 2.09225 0.00316 0.00000 0.02872 0.02961 2.12186 A14 2.01954 -0.00116 0.00000 -0.00744 -0.00837 2.01117 A15 2.07287 -0.00158 0.00000 -0.01187 -0.01189 2.06098 A16 2.13528 -0.00060 0.00000 -0.01371 -0.01282 2.12246 A17 2.01000 0.00005 0.00000 -0.00074 -0.00178 2.00822 A18 2.04916 0.00038 0.00000 -0.00049 -0.00072 2.04844 A19 1.96128 -0.00143 0.00000 -0.04489 -0.04637 1.91491 A20 1.91745 0.00026 0.00000 0.01072 0.01083 1.92829 A21 1.91974 0.00058 0.00000 0.01255 0.01322 1.93296 A22 1.90998 0.00054 0.00000 0.00462 0.00575 1.91573 A23 1.91027 0.00034 0.00000 0.01685 0.01648 1.92675 A24 1.84126 -0.00021 0.00000 0.00340 0.00300 1.84426 A25 2.00496 0.00337 0.00000 0.01760 0.01310 2.01806 A26 1.90742 -0.00104 0.00000 -0.00464 -0.00326 1.90416 A27 1.90196 -0.00122 0.00000 -0.00682 -0.00557 1.89638 A28 1.89950 -0.00066 0.00000 0.00090 0.00218 1.90167 A29 1.90028 -0.00116 0.00000 -0.00252 -0.00107 1.89921 A30 1.84282 0.00050 0.00000 -0.00648 -0.00718 1.83564 A31 2.09217 -0.00048 0.00000 -0.01163 -0.01118 2.08099 A32 2.13750 0.00095 0.00000 0.02672 0.02523 2.16273 A33 2.04059 -0.00042 0.00000 -0.01154 -0.01079 2.02980 A34 2.13504 -0.00106 0.00000 -0.01993 -0.02163 2.11341 A35 2.09934 0.00007 0.00000 0.00138 0.00207 2.10141 A36 2.04131 0.00095 0.00000 0.01743 0.01833 2.05964 A37 2.12296 0.00029 0.00000 -0.00573 -0.00606 2.11690 A38 2.06961 -0.00029 0.00000 -0.00081 -0.00075 2.06886 A39 2.07230 -0.00006 0.00000 0.00296 0.00321 2.07551 A40 2.12007 0.00116 0.00000 0.00634 0.00630 2.12637 A41 2.06880 -0.00059 0.00000 -0.00661 -0.00683 2.06196 A42 2.07344 -0.00062 0.00000 -0.00556 -0.00549 2.06795 D1 -0.91753 -0.00019 0.00000 0.10103 0.10080 -0.81673 D2 -3.05778 -0.00041 0.00000 0.07667 0.07628 -2.98149 D3 1.21565 -0.00033 0.00000 0.08543 0.08487 1.30052 D4 1.23750 -0.00027 0.00000 0.07893 0.07862 1.31612 D5 -0.90275 -0.00048 0.00000 0.05457 0.05410 -0.84865 D6 -2.91251 -0.00041 0.00000 0.06332 0.06269 -2.84982 D7 -3.06042 0.00008 0.00000 0.09427 0.09457 -2.96585 D8 1.08252 -0.00013 0.00000 0.06991 0.07005 1.15257 D9 -0.92724 -0.00006 0.00000 0.07867 0.07864 -0.84861 D10 -0.15002 0.00004 0.00000 -0.18874 -0.18826 -0.33827 D11 1.99032 0.00076 0.00000 -0.17862 -0.17851 1.81180 D12 -2.28716 0.00013 0.00000 -0.19257 -0.19176 -2.47892 D13 -2.30350 -0.00028 0.00000 -0.18037 -0.18021 -2.48370 D14 -0.16316 0.00044 0.00000 -0.17025 -0.17047 -0.33363 D15 1.84255 -0.00019 0.00000 -0.18420 -0.18372 1.65883 D16 1.99064 -0.00049 0.00000 -0.19712 -0.19754 1.79311 D17 -2.15221 0.00023 0.00000 -0.18700 -0.18780 -2.34000 D18 -0.14650 -0.00040 0.00000 -0.20095 -0.20104 -0.34754 D19 3.03152 -0.00139 0.00000 0.00690 0.00519 3.03671 D20 -0.57776 -0.00093 0.00000 0.02414 0.02296 -0.55480 D21 -1.11933 -0.00073 0.00000 0.03019 0.02927 -1.09007 D22 1.55457 -0.00026 0.00000 0.04743 0.04703 1.60160 D23 0.89747 -0.00072 0.00000 0.02327 0.02256 0.92003 D24 -2.71181 -0.00025 0.00000 0.04051 0.04032 -2.67149 D25 0.30315 0.00083 0.00000 0.07374 0.07294 0.37608 D26 -2.66102 0.00057 0.00000 0.05080 0.05015 -2.61086 D27 -2.35665 0.00018 0.00000 0.05436 0.05333 -2.30332 D28 0.96238 -0.00007 0.00000 0.03142 0.03054 0.99292 D29 -2.98918 0.00026 0.00000 0.00406 0.00589 -2.98329 D30 1.16313 0.00036 0.00000 0.02124 0.02228 1.18541 D31 -0.85630 0.00013 0.00000 0.00370 0.00435 -0.85195 D32 0.60464 0.00056 0.00000 0.03976 0.04089 0.64553 D33 -1.52624 0.00066 0.00000 0.05694 0.05728 -1.46896 D34 2.73752 0.00043 0.00000 0.03940 0.03934 2.77686 D35 2.70729 0.00001 0.00000 0.03899 0.03918 2.74647 D36 -0.29889 0.00036 0.00000 0.04772 0.04817 -0.25073 D37 -0.89604 -0.00038 0.00000 0.00237 0.00307 -0.89297 D38 2.38096 -0.00004 0.00000 0.01110 0.01206 2.39302 D39 1.11732 0.00055 0.00000 0.13508 0.13483 1.25215 D40 -1.02727 0.00005 0.00000 0.12803 0.12803 -0.89923 D41 -3.02781 0.00043 0.00000 0.13657 0.13593 -2.89188 D42 -3.03075 0.00030 0.00000 0.12161 0.12175 -2.90899 D43 1.10785 -0.00020 0.00000 0.11456 0.11496 1.22281 D44 -0.89270 0.00018 0.00000 0.12310 0.12286 -0.76984 D45 -1.02092 0.00054 0.00000 0.13760 0.13804 -0.88288 D46 3.11768 0.00004 0.00000 0.13056 0.13124 -3.03426 D47 1.11713 0.00042 0.00000 0.13909 0.13914 1.25627 D48 0.66752 0.00051 0.00000 0.03052 0.02899 0.69651 D49 -2.69487 0.00012 0.00000 -0.00062 -0.00120 -2.69607 D50 -2.30157 0.00028 0.00000 0.00837 0.00700 -2.29458 D51 0.61923 -0.00012 0.00000 -0.02277 -0.02320 0.59603 D52 -0.70178 0.00007 0.00000 0.02338 0.02488 -0.67690 D53 2.64693 0.00039 0.00000 0.04301 0.04358 2.69051 D54 2.30865 -0.00032 0.00000 0.01387 0.01500 2.32365 D55 -0.62582 0.00000 0.00000 0.03350 0.03370 -0.59212 D56 -0.00008 -0.00036 0.00000 -0.05843 -0.05848 -0.05856 D57 -2.92031 0.00003 0.00000 -0.02709 -0.02803 -2.94834 D58 2.93408 -0.00070 0.00000 -0.07853 -0.07771 2.85637 D59 0.01385 -0.00031 0.00000 -0.04718 -0.04726 -0.03341 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.409003 0.001800 NO RMS Displacement 0.086319 0.001200 NO Predicted change in Energy=-8.021090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243850 1.432576 0.257944 2 6 0 -2.576900 0.860566 -0.248574 3 6 0 -3.753924 1.263145 0.591088 4 6 0 -3.719153 3.367505 0.668071 5 6 0 -2.425222 3.736088 -0.007234 6 6 0 -1.272950 2.932987 0.608865 7 1 0 -5.223849 0.117173 -0.472995 8 1 0 -0.915235 0.871895 1.155389 9 1 0 -2.507014 -0.245194 -0.316288 10 6 0 -5.053436 0.945457 0.220848 11 6 0 -4.943158 3.805930 0.183254 12 1 0 -2.225974 4.822081 0.101818 13 1 0 -1.303325 3.047195 1.710966 14 6 0 -6.135858 3.119054 0.489418 15 6 0 -6.176671 1.733972 0.539502 16 1 0 -4.989534 4.609366 -0.551118 17 1 0 -7.073920 3.673891 0.477798 18 1 0 -7.150083 1.243635 0.597781 19 1 0 -3.642860 3.175820 1.745791 20 1 0 -3.541383 1.404273 1.654914 21 1 0 -2.743284 1.207881 -1.291842 22 1 0 -0.472665 1.240024 -0.513456 23 1 0 -0.311936 3.389029 0.296208 24 1 0 -2.485029 3.550883 -1.097997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536482 0.000000 3 C 2.537747 1.500828 0.000000 4 C 3.168482 2.903398 2.106055 0.000000 5 C 2.602331 2.889616 2.870346 1.505373 0.000000 6 C 1.541177 2.594305 2.990639 2.485200 1.533714 7 H 4.254990 2.758502 2.146206 3.759095 4.598455 8 H 1.108043 2.175402 2.920559 3.785169 3.440255 9 H 2.177209 1.110034 2.157128 3.935713 3.994097 10 C 3.840781 2.522061 1.388068 2.801185 3.840202 11 C 4.395824 3.802738 2.836611 1.387607 2.526097 12 H 3.532377 3.992433 3.903849 2.160096 1.109492 13 H 2.172972 3.200490 3.231470 2.650745 2.164587 14 C 5.179723 4.279203 3.021315 2.436003 3.794235 15 C 4.950034 3.787117 2.468612 2.953702 4.287279 16 H 4.977622 4.468315 3.745472 2.154649 2.762992 17 H 6.249924 5.354027 4.104498 3.374099 4.674347 18 H 5.919018 4.666590 3.396222 4.035721 5.376121 19 H 3.317806 3.236381 2.236962 1.097289 2.206726 20 H 2.689049 2.202069 1.093991 2.204482 3.073420 21 H 2.168093 1.112078 2.137725 3.075313 2.853631 22 H 1.107638 2.154520 3.462255 4.057322 3.209217 23 H 2.167404 3.438019 4.056306 3.427517 2.162985 24 H 2.804697 2.822723 3.113976 2.162333 1.107991 6 7 8 9 10 6 C 0.000000 7 H 4.970798 0.000000 8 H 2.162117 4.667483 0.000000 9 H 3.532656 2.745370 2.438746 0.000000 10 C 4.288695 1.093852 4.243051 2.861892 0.000000 11 C 3.796524 3.757177 5.077182 4.753519 2.862845 12 H 2.175781 5.608370 4.293252 5.092256 4.799679 13 H 1.108420 5.359591 2.278423 4.049501 4.549844 14 C 4.867932 3.281659 5.722600 5.013565 2.443009 15 C 5.048656 2.132384 5.367048 4.256273 1.408884 16 H 4.238962 4.498978 5.786257 5.457546 3.744896 17 H 5.849562 4.120317 6.799979 6.070126 3.404810 18 H 6.115123 2.475047 6.270762 4.960870 2.151028 19 H 2.639705 4.096078 3.618920 4.152788 3.047899 20 H 2.928648 3.002551 2.725730 2.770613 2.133860 21 H 2.958134 2.830787 3.073043 1.766057 2.773787 22 H 2.183159 4.882231 1.765342 2.526525 4.648595 23 H 1.108728 5.951773 2.727293 4.289650 5.334655 24 H 2.182729 4.436454 3.836532 3.875791 3.888999 11 12 13 14 15 11 C 0.000000 12 H 2.902116 0.000000 13 H 4.019697 2.567266 0.000000 14 C 1.409989 4.282257 4.985050 0.000000 15 C 2.437514 5.033486 5.181349 1.386587 0.000000 16 H 1.089478 2.847602 4.598428 2.148908 3.296458 17 H 2.155073 4.996226 5.934073 1.089926 2.138258 18 H 3.407008 6.107217 6.219051 2.134851 1.091494 19 H 2.128223 2.724038 2.343327 2.792263 3.155036 20 H 3.146222 3.977916 2.776912 3.321168 2.880553 21 H 3.710150 3.907984 3.804394 4.281942 3.926670 22 H 5.201402 4.035317 2.983944 6.050477 5.821374 23 H 4.651321 2.398951 1.761035 5.833377 6.098649 24 H 2.783712 1.767091 3.088754 4.004362 4.428407 16 17 18 19 20 16 H 0.000000 17 H 2.505683 0.000000 18 H 4.161260 2.434407 0.000000 19 H 3.023967 3.691619 4.165558 0.000000 20 H 4.151668 4.360687 3.763782 1.776777 0.000000 21 H 4.142995 5.288406 4.794980 3.729508 3.059232 22 H 5.635245 7.105129 6.769252 4.347602 3.761095 23 H 4.907862 6.770418 7.173139 3.638929 4.026745 24 H 2.773447 4.853471 5.473736 3.093279 3.647237 21 22 23 24 21 H 0.000000 22 H 2.400548 0.000000 23 H 3.631909 2.302089 0.000000 24 H 2.365149 3.119514 2.586955 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.428071 -0.749159 0.061655 2 6 0 1.145486 -1.420256 -0.453500 3 6 0 -0.078708 -1.041431 0.327734 4 6 0 -0.160862 1.062741 0.293429 5 6 0 1.132692 1.467862 -0.361354 6 6 0 2.305953 0.763368 0.331051 7 1 0 -1.448331 -2.321241 -0.717456 8 1 0 2.756896 -1.243535 0.997190 9 1 0 1.277533 -2.522388 -0.460034 10 6 0 -1.346130 -1.450038 -0.063948 11 6 0 -1.390229 1.406372 -0.250656 12 1 0 1.268946 2.567482 -0.304413 13 1 0 2.233104 0.932382 1.424084 14 6 0 -2.553298 0.670510 0.055692 15 6 0 -2.520436 -0.710255 0.178298 16 1 0 -1.455949 2.167008 -1.027880 17 1 0 -3.519222 1.170626 -0.013693 18 1 0 -3.467165 -1.250655 0.233340 19 1 0 -0.109838 0.931462 1.381641 20 1 0 0.090667 -0.833952 1.388432 21 1 0 0.994962 -1.137066 -1.518331 22 1 0 3.233587 -0.937764 -0.674846 23 1 0 3.250558 1.255760 0.023563 24 1 0 1.119024 1.223593 -1.441997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191017 1.1079525 0.8155005 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.0608296300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.003429 0.000837 -0.007071 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876791684382E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0025 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 -0.002260485 0.000653643 0.000623422 2 6 -0.000268248 -0.001940120 -0.001887290 3 6 0.000683062 0.002246679 0.003075223 4 6 0.001128898 0.004011221 -0.001233859 5 6 -0.001220581 -0.001100699 0.002399459 6 6 0.005673693 0.000382553 -0.001263367 7 1 0.000025210 0.000789705 -0.000411876 8 1 -0.000273038 -0.000520639 -0.000452545 9 1 0.000226527 0.000278485 0.000572375 10 6 -0.000094324 -0.003890572 -0.001810017 11 6 0.000599724 -0.000906712 0.000222077 12 1 -0.000362318 -0.000244391 0.000139682 13 1 0.000216875 -0.000103174 0.000117691 14 6 -0.000860834 -0.000167175 -0.001129683 15 6 -0.002416655 0.000679591 -0.000475264 16 1 -0.000460222 -0.000059325 -0.000033273 17 1 -0.000134910 -0.000094421 0.000908914 18 1 0.000113783 -0.000041807 0.000333366 19 1 -0.000379729 -0.001064858 -0.000688022 20 1 0.000240562 0.000911828 0.000679835 21 1 -0.000142402 -0.000488876 -0.000074203 22 1 0.000147835 0.000957223 0.000246385 23 1 -0.000010805 -0.000275271 -0.000001425 24 1 -0.000171618 -0.000012888 0.000142395 ------------------------------------------------------------------- Cartesian Forces: Max 0.005673693 RMS 0.001320616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072950 RMS 0.000855002 Search for a saddle point. Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07458 -0.00029 0.00447 0.00610 0.01092 Eigenvalues --- 0.01514 0.01680 0.02046 0.02276 0.02613 Eigenvalues --- 0.02746 0.02882 0.02900 0.03009 0.03255 Eigenvalues --- 0.03367 0.03470 0.03842 0.04389 0.05465 Eigenvalues --- 0.06026 0.07022 0.07438 0.07608 0.07800 Eigenvalues --- 0.08261 0.08959 0.09090 0.09683 0.10560 Eigenvalues --- 0.10914 0.11072 0.11143 0.11528 0.11757 Eigenvalues --- 0.12509 0.12992 0.15040 0.15997 0.18035 Eigenvalues --- 0.19303 0.21343 0.25074 0.25257 0.25335 Eigenvalues --- 0.25342 0.25413 0.25510 0.26589 0.26738 Eigenvalues --- 0.27153 0.27284 0.27432 0.27499 0.27757 Eigenvalues --- 0.29645 0.33559 0.35625 0.39256 0.40344 Eigenvalues --- 0.41325 0.44716 0.47087 0.48222 0.73509 Eigenvalues --- 0.74681 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.35609 -0.30499 0.26780 0.21703 -0.21459 A16 D34 D33 D23 D21 1 0.18499 -0.18297 -0.17891 -0.17048 -0.16744 RFO step: Lambda0=1.069038513D-05 Lambda=-9.49483569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08864974 RMS(Int)= 0.00420324 Iteration 2 RMS(Cart)= 0.00563165 RMS(Int)= 0.00094213 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00094208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90353 0.00081 0.00000 -0.00139 -0.00158 2.90195 R2 2.91240 -0.00036 0.00000 0.00158 0.00094 2.91334 R3 2.09390 -0.00018 0.00000 0.00025 0.00025 2.09414 R4 2.09313 -0.00024 0.00000 0.00116 0.00116 2.09429 R5 2.83615 0.00140 0.00000 0.00241 0.00265 2.83880 R6 2.09766 -0.00030 0.00000 0.00061 0.00061 2.09827 R7 2.10152 -0.00006 0.00000 -0.00284 -0.00284 2.09869 R8 2.62307 0.00228 0.00000 0.00245 0.00237 2.62544 R9 2.06734 0.00083 0.00000 0.00211 0.00211 2.06945 R10 2.84474 -0.00012 0.00000 -0.00300 -0.00291 2.84183 R11 2.62220 0.00114 0.00000 0.00340 0.00313 2.62533 R12 2.07358 -0.00052 0.00000 -0.00148 -0.00148 2.07209 R13 2.89830 0.00179 0.00000 0.00296 0.00259 2.90089 R14 2.09664 -0.00029 0.00000 0.00086 0.00086 2.09750 R15 2.09380 -0.00013 0.00000 0.00202 0.00202 2.09582 R16 2.09461 0.00010 0.00000 -0.00015 -0.00015 2.09446 R17 2.09519 -0.00012 0.00000 -0.00080 -0.00080 2.09439 R18 2.06708 -0.00034 0.00000 -0.00337 -0.00337 2.06371 R19 2.66241 0.00162 0.00000 0.00105 0.00146 2.66387 R20 2.66449 0.00213 0.00000 0.00011 0.00037 2.66486 R21 2.05882 0.00000 0.00000 0.00182 0.00182 2.06064 R22 2.62027 0.00062 0.00000 -0.00153 -0.00089 2.61938 R23 2.05966 0.00006 0.00000 0.00026 0.00026 2.05992 R24 2.06262 -0.00006 0.00000 -0.00161 -0.00161 2.06101 A1 2.00547 0.00200 0.00000 0.02639 0.02162 2.02709 A2 1.91339 -0.00103 0.00000 -0.01205 -0.01063 1.90276 A3 1.88573 -0.00007 0.00000 -0.00108 0.00037 1.88610 A4 1.88999 -0.00033 0.00000 0.00286 0.00427 1.89426 A5 1.91874 -0.00104 0.00000 -0.01732 -0.01586 1.90287 A6 1.84379 0.00034 0.00000 -0.00107 -0.00181 1.84199 A7 1.97808 0.00039 0.00000 -0.00321 -0.00517 1.97292 A8 1.91382 -0.00060 0.00000 -0.00845 -0.00733 1.90649 A9 1.89948 0.00036 0.00000 0.00878 0.00865 1.90813 A10 1.92912 0.00027 0.00000 -0.00891 -0.00839 1.92073 A11 1.90047 -0.00052 0.00000 0.00886 0.00940 1.90988 A12 1.83724 0.00008 0.00000 0.00396 0.00377 1.84101 A13 2.12186 -0.00307 0.00000 -0.01142 -0.01019 2.11168 A14 2.01117 0.00139 0.00000 0.00322 0.00238 2.01356 A15 2.06098 0.00158 0.00000 0.00056 0.00030 2.06127 A16 2.12246 0.00210 0.00000 -0.00548 -0.00406 2.11840 A17 2.00822 -0.00036 0.00000 0.00380 0.00299 2.01121 A18 2.04844 -0.00104 0.00000 0.00501 0.00476 2.05319 A19 1.91491 0.00233 0.00000 0.03465 0.03237 1.94727 A20 1.92829 -0.00026 0.00000 -0.00731 -0.00659 1.92170 A21 1.93296 -0.00149 0.00000 -0.01134 -0.01067 1.92229 A22 1.91573 -0.00030 0.00000 -0.00835 -0.00705 1.90869 A23 1.92675 -0.00074 0.00000 -0.00919 -0.00921 1.91754 A24 1.84426 0.00036 0.00000 -0.00030 -0.00073 1.84353 A25 2.01806 -0.00247 0.00000 0.01283 0.00792 2.02598 A26 1.90416 0.00003 0.00000 -0.00514 -0.00370 1.90047 A27 1.89638 0.00121 0.00000 -0.00167 -0.00009 1.89629 A28 1.90167 0.00083 0.00000 -0.00333 -0.00190 1.89977 A29 1.89921 0.00097 0.00000 -0.00769 -0.00612 1.89309 A30 1.83564 -0.00039 0.00000 0.00433 0.00360 1.83924 A31 2.08099 0.00090 0.00000 0.00689 0.00742 2.08841 A32 2.16273 -0.00159 0.00000 -0.01327 -0.01453 2.14821 A33 2.02980 0.00062 0.00000 0.00581 0.00649 2.03629 A34 2.11341 0.00132 0.00000 0.01805 0.01654 2.12995 A35 2.10141 -0.00016 0.00000 -0.00537 -0.00471 2.09670 A36 2.05964 -0.00116 0.00000 -0.01301 -0.01221 2.04743 A37 2.11690 0.00076 0.00000 0.00112 0.00100 2.11790 A38 2.06886 -0.00009 0.00000 -0.00013 -0.00009 2.06877 A39 2.07551 -0.00059 0.00000 -0.00064 -0.00045 2.07506 A40 2.12637 -0.00074 0.00000 -0.00507 -0.00502 2.12135 A41 2.06196 0.00044 0.00000 0.00432 0.00425 2.06621 A42 2.06795 0.00040 0.00000 0.00388 0.00394 2.07189 D1 -0.81673 0.00042 0.00000 -0.10562 -0.10518 -0.92191 D2 -2.98149 0.00025 0.00000 -0.08522 -0.08517 -3.06667 D3 1.30052 0.00028 0.00000 -0.09020 -0.09042 1.21010 D4 1.31612 0.00062 0.00000 -0.09235 -0.09235 1.22377 D5 -0.84865 0.00045 0.00000 -0.07195 -0.07234 -0.92099 D6 -2.84982 0.00048 0.00000 -0.07693 -0.07759 -2.92741 D7 -2.96585 0.00044 0.00000 -0.10050 -0.09979 -3.06564 D8 1.15257 0.00027 0.00000 -0.08009 -0.07978 1.07279 D9 -0.84861 0.00030 0.00000 -0.08508 -0.08502 -0.93363 D10 -0.33827 0.00024 0.00000 0.19213 0.19247 -0.14580 D11 1.81180 -0.00044 0.00000 0.19293 0.19274 2.00454 D12 -2.47892 -0.00024 0.00000 0.19447 0.19499 -2.28393 D13 -2.48370 0.00044 0.00000 0.18732 0.18779 -2.29591 D14 -0.33363 -0.00023 0.00000 0.18812 0.18805 -0.14558 D15 1.65883 -0.00003 0.00000 0.18966 0.19031 1.84914 D16 1.79311 0.00078 0.00000 0.19625 0.19601 1.98912 D17 -2.34000 0.00010 0.00000 0.19705 0.19628 -2.14373 D18 -0.34754 0.00030 0.00000 0.19859 0.19853 -0.14901 D19 3.03671 0.00014 0.00000 -0.02119 -0.02274 3.01397 D20 -0.55480 0.00037 0.00000 -0.03892 -0.03984 -0.59464 D21 -1.09007 -0.00016 0.00000 -0.04148 -0.04232 -1.13238 D22 1.60160 0.00007 0.00000 -0.05921 -0.05941 1.54219 D23 0.92003 -0.00021 0.00000 -0.03657 -0.03708 0.88294 D24 -2.67149 0.00002 0.00000 -0.05430 -0.05418 -2.72567 D25 0.37608 -0.00036 0.00000 -0.05874 -0.05892 0.31716 D26 -2.61086 0.00016 0.00000 -0.05484 -0.05480 -2.66566 D27 -2.30332 -0.00050 0.00000 -0.04107 -0.04178 -2.34510 D28 0.99292 0.00001 0.00000 -0.03716 -0.03766 0.95526 D29 -2.98329 0.00116 0.00000 -0.01518 -0.01350 -2.99678 D30 1.18541 0.00018 0.00000 -0.02269 -0.02170 1.16371 D31 -0.85195 0.00080 0.00000 -0.01094 -0.01047 -0.86242 D32 0.64553 -0.00004 0.00000 -0.02401 -0.02304 0.62249 D33 -1.46896 -0.00101 0.00000 -0.03151 -0.03125 -1.50021 D34 2.77686 -0.00039 0.00000 -0.01976 -0.02002 2.75684 D35 2.74647 -0.00091 0.00000 -0.03230 -0.03250 2.71397 D36 -0.25073 -0.00083 0.00000 -0.02851 -0.02838 -0.27911 D37 -0.89297 0.00052 0.00000 -0.02370 -0.02328 -0.91625 D38 2.39302 0.00060 0.00000 -0.01991 -0.01916 2.37386 D39 1.25215 -0.00170 0.00000 -0.13762 -0.13816 1.11399 D40 -0.89923 -0.00062 0.00000 -0.13746 -0.13748 -1.03671 D41 -2.89188 -0.00111 0.00000 -0.13675 -0.13750 -3.02938 D42 -2.90899 -0.00073 0.00000 -0.12980 -0.12999 -3.03898 D43 1.22281 0.00036 0.00000 -0.12964 -0.12930 1.09350 D44 -0.76984 -0.00013 0.00000 -0.12893 -0.12933 -0.89917 D45 -0.88288 -0.00089 0.00000 -0.14045 -0.14022 -1.02310 D46 -3.03426 0.00019 0.00000 -0.14029 -0.13953 3.10939 D47 1.25627 -0.00030 0.00000 -0.13957 -0.13956 1.11672 D48 0.69651 -0.00038 0.00000 -0.00400 -0.00492 0.69159 D49 -2.69607 0.00016 0.00000 0.01099 0.01064 -2.68543 D50 -2.29458 0.00009 0.00000 -0.00035 -0.00106 -2.29564 D51 0.59603 0.00063 0.00000 0.01464 0.01450 0.61053 D52 -0.67690 0.00008 0.00000 -0.01476 -0.01375 -0.69065 D53 2.69051 -0.00024 0.00000 -0.01646 -0.01599 2.67452 D54 2.32365 0.00007 0.00000 -0.01792 -0.01724 2.30641 D55 -0.59212 -0.00024 0.00000 -0.01962 -0.01948 -0.61160 D56 -0.05856 0.00048 0.00000 0.04092 0.04096 -0.01761 D57 -2.94834 -0.00007 0.00000 0.02582 0.02531 -2.92303 D58 2.85637 0.00086 0.00000 0.04269 0.04326 2.89963 D59 -0.03341 0.00032 0.00000 0.02759 0.02761 -0.00580 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.429477 0.001800 NO RMS Displacement 0.088186 0.001200 NO Predicted change in Energy=-5.982091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261248 1.432590 0.323132 2 6 0 -2.572411 0.850336 -0.224624 3 6 0 -3.776380 1.257518 0.576224 4 6 0 -3.709466 3.351746 0.693492 5 6 0 -2.437342 3.739270 -0.008678 6 6 0 -1.232287 2.959312 0.535368 7 1 0 -5.205957 0.170180 -0.606282 8 1 0 -1.020929 0.938555 1.285538 9 1 0 -2.494784 -0.256770 -0.259087 10 6 0 -5.060474 0.950573 0.143675 11 6 0 -4.946427 3.803542 0.250930 12 1 0 -2.253882 4.827790 0.107299 13 1 0 -1.129532 3.169064 1.618816 14 6 0 -6.140134 3.104908 0.525870 15 6 0 -6.191449 1.720395 0.483395 16 1 0 -5.006571 4.643502 -0.441831 17 1 0 -7.074086 3.665576 0.566138 18 1 0 -7.166315 1.231575 0.497063 19 1 0 -3.603420 3.123304 1.760681 20 1 0 -3.607766 1.370500 1.652357 21 1 0 -2.704696 1.171221 -1.279572 22 1 0 -0.443490 1.148426 -0.368780 23 1 0 -0.312211 3.364582 0.068938 24 1 0 -2.535955 3.567536 -1.099913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535645 0.000000 3 C 2.533889 1.502230 0.000000 4 C 3.132746 2.897047 2.098576 0.000000 5 C 2.610377 2.900141 2.879970 1.503834 0.000000 6 C 1.541675 2.611762 3.061075 2.513050 1.535083 7 H 4.244788 2.746605 2.150423 3.748502 4.556399 8 H 1.108173 2.166903 2.863105 3.660907 3.394883 9 H 2.171297 1.110359 2.152510 3.924825 4.004291 10 C 3.833884 2.517171 1.389321 2.809476 3.831562 11 C 4.382599 3.818839 2.820828 1.389264 2.523299 12 H 3.543908 4.003970 3.909569 2.154310 1.109947 13 H 2.170596 3.294946 3.427362 2.746935 2.164310 14 C 5.161519 4.286605 3.000453 2.448913 3.794578 15 C 4.941194 3.788896 2.460779 2.977531 4.290841 16 H 4.992251 4.512253 3.743621 2.154083 2.757933 17 H 6.231723 5.368050 4.083346 3.381624 4.672820 18 H 5.911048 4.665847 3.390959 4.059990 5.376569 19 H 3.226582 3.189169 2.216757 1.096505 2.206759 20 H 2.697562 2.205808 1.095106 2.203429 3.120897 21 H 2.172675 1.110577 2.144745 3.107609 2.877764 22 H 1.108251 2.154517 3.465990 4.080397 3.289011 23 H 2.167459 3.393541 4.086261 3.454211 2.159305 24 H 2.864949 2.854932 3.111957 2.154065 1.109059 6 7 8 9 10 6 C 0.000000 7 H 4.987252 0.000000 8 H 2.165845 4.656591 0.000000 9 H 3.545171 2.766458 2.446818 0.000000 10 C 4.340906 1.092069 4.197847 2.864029 0.000000 11 C 3.819485 3.742124 4.968712 4.770410 2.857261 12 H 2.172121 5.560331 4.246712 5.103432 4.786553 13 H 1.108338 5.528256 2.257884 4.138451 4.748689 14 C 4.910015 3.281324 5.610386 5.020519 2.439855 15 C 5.111840 2.135827 5.290462 4.257440 1.409659 16 H 4.246956 4.480783 5.709271 5.509550 3.739445 17 H 5.884418 4.133071 6.677941 6.085705 3.406516 18 H 6.180553 2.487355 6.202687 4.960861 2.153697 19 H 2.674052 4.109937 3.415867 4.090652 3.075463 20 H 3.068368 3.016030 2.648180 2.745971 2.136076 21 H 2.942663 2.776997 3.077173 1.767657 2.761161 22 H 2.172324 4.867696 1.764724 2.488858 4.649548 23 H 1.108306 5.882932 2.804997 4.240922 5.327197 24 H 2.177989 4.349094 3.859692 3.915865 3.842942 11 12 13 14 15 11 C 0.000000 12 H 2.884357 0.000000 13 H 4.103945 2.510023 0.000000 14 C 1.410183 4.271589 5.128818 0.000000 15 C 2.437955 5.030088 5.386170 1.386115 0.000000 16 H 1.090444 2.812971 4.631594 2.142121 3.287025 17 H 2.155301 4.979523 6.057424 1.090064 2.137668 18 H 3.406391 6.100547 6.438551 2.136177 1.090640 19 H 2.132074 2.731336 2.478375 2.821349 3.208973 20 H 3.110580 4.021574 3.062287 3.269561 2.857327 21 H 3.781125 3.936640 3.856575 4.336012 3.945515 22 H 5.264041 4.128182 2.916192 6.089333 5.838869 23 H 4.658516 2.431570 1.763055 5.851573 6.118870 24 H 2.773239 1.767814 3.086794 3.980867 4.391063 16 17 18 19 20 16 H 0.000000 17 H 2.499392 0.000000 18 H 4.145752 2.436727 0.000000 19 H 3.021737 3.710326 4.227244 0.000000 20 H 4.129748 4.296816 3.743965 1.756153 0.000000 21 H 4.249373 5.359107 4.802720 3.723099 3.074322 22 H 5.748270 7.153665 6.778863 4.291842 3.761244 23 H 4.892192 6.786808 7.191089 3.708405 4.164644 24 H 2.773936 4.835284 5.426535 3.085421 3.681133 21 22 23 24 21 H 0.000000 22 H 2.437850 0.000000 23 H 3.514726 2.262782 0.000000 24 H 2.408957 3.281015 2.520405 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403731 -0.764981 0.129840 2 6 0 1.137467 -1.442437 -0.414068 3 6 0 -0.107311 -1.042344 0.325628 4 6 0 -0.139252 1.055913 0.307818 5 6 0 1.134475 1.457541 -0.383435 6 6 0 2.356843 0.771839 0.242750 7 1 0 -1.449756 -2.269447 -0.821707 8 1 0 2.637215 -1.184586 1.128573 9 1 0 1.266358 -2.544566 -0.374132 10 6 0 -1.362529 -1.436719 -0.120585 11 6 0 -1.381609 1.419467 -0.196595 12 1 0 1.264677 2.558706 -0.333779 13 1 0 2.417324 1.055018 1.312593 14 6 0 -2.550040 0.684126 0.090910 15 6 0 -2.537045 -0.701146 0.137457 16 1 0 -1.459025 2.209656 -0.944041 17 1 0 -3.509310 1.201397 0.069223 18 1 0 -3.488644 -1.233676 0.156581 19 1 0 -0.055071 0.901402 1.390114 20 1 0 0.023552 -0.852979 1.396269 21 1 0 1.022514 -1.196235 -1.490893 22 1 0 3.254003 -1.053760 -0.519671 23 1 0 3.271149 1.189561 -0.224041 24 1 0 1.076635 1.211958 -1.463414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191924 1.1037740 0.8104915 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7728091414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002649 -0.000655 0.004012 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871865788537E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0025 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 -0.000657338 0.000211592 0.000069013 2 6 -0.000096047 -0.000313364 -0.000598590 3 6 0.000042978 -0.000189264 0.001185778 4 6 0.000129291 0.001966272 -0.000371174 5 6 -0.000371098 -0.000545161 0.000742770 6 6 0.001102530 0.000088248 -0.000397275 7 1 -0.000003239 0.000161546 -0.000081749 8 1 -0.000060843 -0.000127648 -0.000081907 9 1 0.000123505 0.000065706 0.000042647 10 6 0.000884306 -0.001627813 -0.000772776 11 6 0.001481851 0.000257667 0.000276562 12 1 -0.000067185 -0.000030297 -0.000011560 13 1 -0.000021833 -0.000015912 0.000013951 14 6 -0.000930562 -0.000321403 -0.000266715 15 6 -0.001431414 0.000636660 -0.000092581 16 1 -0.000103536 -0.000038367 -0.000079277 17 1 -0.000087866 -0.000026698 0.000228773 18 1 0.000005835 -0.000077692 0.000283125 19 1 -0.000084473 -0.000414291 -0.000379687 20 1 0.000152823 0.000294056 0.000082557 21 1 -0.000009044 -0.000045769 -0.000004318 22 1 0.000051397 0.000152707 0.000093952 23 1 0.000021592 0.000013668 0.000077589 24 1 -0.000071630 -0.000074444 0.000040891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966272 RMS 0.000519067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660463 RMS 0.000310735 Search for a saddle point. Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07068 0.00034 0.00399 0.00581 0.00903 Eigenvalues --- 0.01496 0.01670 0.02049 0.02199 0.02603 Eigenvalues --- 0.02749 0.02852 0.02898 0.03030 0.03268 Eigenvalues --- 0.03377 0.03496 0.03929 0.04366 0.05508 Eigenvalues --- 0.06063 0.07027 0.07442 0.07632 0.07802 Eigenvalues --- 0.08260 0.08943 0.09136 0.09777 0.10767 Eigenvalues --- 0.10903 0.11089 0.11248 0.11542 0.11745 Eigenvalues --- 0.12505 0.13029 0.15299 0.16035 0.18113 Eigenvalues --- 0.19463 0.21340 0.25057 0.25255 0.25334 Eigenvalues --- 0.25342 0.25410 0.25505 0.26591 0.26759 Eigenvalues --- 0.27170 0.27296 0.27417 0.27497 0.27757 Eigenvalues --- 0.29640 0.33524 0.35624 0.39202 0.40290 Eigenvalues --- 0.41301 0.44687 0.47120 0.48224 0.73574 Eigenvalues --- 0.75093 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.34327 -0.30624 0.27315 0.21751 -0.21672 D22 D24 A16 D29 D34 1 0.19738 0.19110 0.17513 0.16491 -0.16488 RFO step: Lambda0=1.510383970D-05 Lambda=-5.25512609D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00656038 RMS(Int)= 0.00002582 Iteration 2 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90195 0.00015 0.00000 -0.00043 -0.00043 2.90152 R2 2.91334 0.00019 0.00000 -0.00044 -0.00044 2.91290 R3 2.09414 -0.00003 0.00000 0.00015 0.00015 2.09429 R4 2.09429 -0.00006 0.00000 0.00004 0.00004 2.09434 R5 2.83880 0.00026 0.00000 0.00142 0.00143 2.84023 R6 2.09827 -0.00006 0.00000 -0.00030 -0.00030 2.09798 R7 2.09869 -0.00001 0.00000 -0.00061 -0.00061 2.09807 R8 2.62544 0.00046 0.00000 0.00303 0.00304 2.62847 R9 2.06945 0.00013 0.00000 -0.00023 -0.00023 2.06922 R10 2.84183 -0.00050 0.00000 -0.00127 -0.00127 2.84056 R11 2.62533 -0.00034 0.00000 0.00063 0.00063 2.62596 R12 2.07209 -0.00029 0.00000 -0.00093 -0.00093 2.07116 R13 2.90089 0.00033 0.00000 0.00060 0.00060 2.90149 R14 2.09750 -0.00004 0.00000 0.00002 0.00002 2.09751 R15 2.09582 -0.00002 0.00000 0.00063 0.00063 2.09645 R16 2.09446 0.00001 0.00000 0.00018 0.00018 2.09464 R17 2.09439 -0.00001 0.00000 -0.00061 -0.00061 2.09379 R18 2.06371 -0.00006 0.00000 -0.00093 -0.00093 2.06279 R19 2.66387 0.00157 0.00000 0.00050 0.00050 2.66437 R20 2.66486 0.00166 0.00000 0.00056 0.00056 2.66542 R21 2.06064 0.00003 0.00000 0.00052 0.00052 2.06116 R22 2.61938 0.00068 0.00000 0.00146 0.00146 2.62084 R23 2.05992 0.00007 0.00000 0.00024 0.00024 2.06016 R24 2.06101 0.00003 0.00000 -0.00031 -0.00031 2.06070 A1 2.02709 0.00082 0.00000 0.00263 0.00260 2.02969 A2 1.90276 -0.00040 0.00000 -0.00233 -0.00233 1.90044 A3 1.88610 -0.00008 0.00000 0.00112 0.00113 1.88723 A4 1.89426 -0.00009 0.00000 0.00138 0.00139 1.89565 A5 1.90287 -0.00042 0.00000 -0.00247 -0.00247 1.90041 A6 1.84199 0.00011 0.00000 -0.00062 -0.00063 1.84136 A7 1.97292 -0.00017 0.00000 -0.00337 -0.00338 1.96954 A8 1.90649 -0.00006 0.00000 -0.00196 -0.00195 1.90454 A9 1.90813 0.00008 0.00000 0.00231 0.00231 1.91045 A10 1.92073 0.00012 0.00000 0.00143 0.00143 1.92216 A11 1.90988 0.00006 0.00000 0.00118 0.00118 1.91106 A12 1.84101 -0.00001 0.00000 0.00070 0.00070 1.84170 A13 2.11168 -0.00051 0.00000 -0.00655 -0.00654 2.10514 A14 2.01356 0.00020 0.00000 0.00167 0.00165 2.01520 A15 2.06127 0.00039 0.00000 0.00196 0.00194 2.06322 A16 2.11840 0.00086 0.00000 0.00069 0.00069 2.11909 A17 2.01121 -0.00025 0.00000 0.00056 0.00055 2.01176 A18 2.05319 -0.00034 0.00000 0.00014 0.00014 2.05333 A19 1.94727 0.00049 0.00000 0.00578 0.00577 1.95304 A20 1.92170 -0.00012 0.00000 -0.00083 -0.00084 1.92086 A21 1.92229 -0.00027 0.00000 -0.00300 -0.00299 1.91930 A22 1.90869 -0.00002 0.00000 -0.00027 -0.00027 1.90842 A23 1.91754 -0.00020 0.00000 -0.00216 -0.00216 1.91538 A24 1.84353 0.00008 0.00000 0.00014 0.00013 1.84366 A25 2.02598 -0.00028 0.00000 -0.00324 -0.00328 2.02270 A26 1.90047 0.00001 0.00000 -0.00014 -0.00013 1.90033 A27 1.89629 0.00016 0.00000 0.00260 0.00261 1.89891 A28 1.89977 0.00009 0.00000 -0.00016 -0.00016 1.89961 A29 1.89309 0.00010 0.00000 0.00161 0.00162 1.89471 A30 1.83924 -0.00006 0.00000 -0.00041 -0.00042 1.83882 A31 2.08841 0.00035 0.00000 0.00108 0.00108 2.08950 A32 2.14821 -0.00063 0.00000 -0.00286 -0.00288 2.14533 A33 2.03629 0.00025 0.00000 0.00161 0.00162 2.03791 A34 2.12995 0.00013 0.00000 0.00348 0.00346 2.13341 A35 2.09670 0.00005 0.00000 -0.00095 -0.00094 2.09575 A36 2.04743 -0.00019 0.00000 -0.00249 -0.00248 2.04495 A37 2.11790 0.00050 0.00000 0.00212 0.00212 2.12001 A38 2.06877 -0.00014 0.00000 -0.00013 -0.00013 2.06864 A39 2.07506 -0.00032 0.00000 -0.00153 -0.00152 2.07354 A40 2.12135 0.00000 0.00000 -0.00069 -0.00070 2.12065 A41 2.06621 0.00001 0.00000 0.00118 0.00117 2.06738 A42 2.07189 0.00004 0.00000 0.00094 0.00093 2.07282 D1 -0.92191 -0.00008 0.00000 -0.01075 -0.01075 -0.93265 D2 -3.06667 -0.00007 0.00000 -0.00884 -0.00884 -3.07551 D3 1.21010 -0.00006 0.00000 -0.00986 -0.00987 1.20023 D4 1.22377 0.00008 0.00000 -0.00889 -0.00889 1.21488 D5 -0.92099 0.00009 0.00000 -0.00698 -0.00698 -0.92797 D6 -2.92741 0.00009 0.00000 -0.00800 -0.00800 -2.93541 D7 -3.06564 -0.00005 0.00000 -0.01023 -0.01022 -3.07586 D8 1.07279 -0.00004 0.00000 -0.00832 -0.00832 1.06447 D9 -0.93363 -0.00003 0.00000 -0.00934 -0.00934 -0.94297 D10 -0.14580 -0.00002 0.00000 0.01661 0.01661 -0.12919 D11 2.00454 -0.00010 0.00000 0.01391 0.01391 2.01845 D12 -2.28393 -0.00008 0.00000 0.01472 0.01473 -2.26920 D13 -2.29591 -0.00001 0.00000 0.01670 0.01670 -2.27922 D14 -0.14558 -0.00009 0.00000 0.01400 0.01400 -0.13158 D15 1.84914 -0.00006 0.00000 0.01481 0.01481 1.86396 D16 1.98912 0.00013 0.00000 0.01800 0.01800 2.00712 D17 -2.14373 0.00005 0.00000 0.01531 0.01530 -2.12843 D18 -0.14901 0.00007 0.00000 0.01612 0.01612 -0.13289 D19 3.01397 -0.00014 0.00000 0.00741 0.00740 3.02137 D20 -0.59464 0.00017 0.00000 0.00145 0.00145 -0.59319 D21 -1.13238 -0.00024 0.00000 0.00357 0.00356 -1.12882 D22 1.54219 0.00006 0.00000 -0.00239 -0.00239 1.53980 D23 0.88294 -0.00016 0.00000 0.00589 0.00589 0.88883 D24 -2.72567 0.00014 0.00000 -0.00007 -0.00007 -2.72574 D25 0.31716 0.00012 0.00000 0.00223 0.00223 0.31938 D26 -2.66566 0.00033 0.00000 0.00343 0.00343 -2.66223 D27 -2.34510 -0.00013 0.00000 0.00850 0.00850 -2.33661 D28 0.95526 0.00008 0.00000 0.00971 0.00970 0.96496 D29 -2.99678 0.00042 0.00000 0.00300 0.00302 -2.99376 D30 1.16371 0.00019 0.00000 0.00002 0.00004 1.16374 D31 -0.86242 0.00031 0.00000 0.00211 0.00211 -0.86031 D32 0.62249 -0.00008 0.00000 -0.00011 -0.00009 0.62239 D33 -1.50021 -0.00031 0.00000 -0.00308 -0.00308 -1.50329 D34 2.75684 -0.00019 0.00000 -0.00100 -0.00100 2.75585 D35 2.71397 -0.00037 0.00000 -0.00600 -0.00600 2.70797 D36 -0.27911 -0.00026 0.00000 -0.00613 -0.00612 -0.28523 D37 -0.91625 0.00018 0.00000 -0.00271 -0.00270 -0.91895 D38 2.37386 0.00029 0.00000 -0.00284 -0.00283 2.37103 D39 1.11399 -0.00022 0.00000 -0.01270 -0.01270 1.10129 D40 -1.03671 -0.00010 0.00000 -0.01002 -0.01002 -1.04673 D41 -3.02938 -0.00013 0.00000 -0.01029 -0.01029 -3.03968 D42 -3.03898 -0.00005 0.00000 -0.01011 -0.01011 -3.04909 D43 1.09350 0.00007 0.00000 -0.00743 -0.00742 1.08608 D44 -0.89917 0.00004 0.00000 -0.00770 -0.00770 -0.90687 D45 -1.02310 -0.00007 0.00000 -0.01131 -0.01130 -1.03440 D46 3.10939 0.00005 0.00000 -0.00863 -0.00862 3.10077 D47 1.11672 0.00002 0.00000 -0.00890 -0.00890 1.10782 D48 0.69159 -0.00014 0.00000 -0.00724 -0.00725 0.68434 D49 -2.68543 0.00009 0.00000 -0.00014 -0.00014 -2.68557 D50 -2.29564 0.00006 0.00000 -0.00604 -0.00605 -2.30169 D51 0.61053 0.00028 0.00000 0.00106 0.00106 0.61159 D52 -0.69065 0.00012 0.00000 0.00656 0.00658 -0.68407 D53 2.67452 -0.00005 0.00000 0.00437 0.00439 2.67891 D54 2.30641 0.00003 0.00000 0.00679 0.00680 2.31322 D55 -0.61160 -0.00013 0.00000 0.00461 0.00461 -0.60699 D56 -0.01761 0.00005 0.00000 -0.00140 -0.00139 -0.01899 D57 -2.92303 -0.00018 0.00000 -0.00855 -0.00855 -2.93158 D58 2.89963 0.00024 0.00000 0.00097 0.00099 2.90061 D59 -0.00580 0.00002 0.00000 -0.00618 -0.00618 -0.01197 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.031630 0.001800 NO RMS Displacement 0.006561 0.001200 NO Predicted change in Energy=-1.884093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264656 1.433267 0.325179 2 6 0 -2.575351 0.853784 -0.225992 3 6 0 -3.777589 1.261673 0.578503 4 6 0 -3.707862 3.351416 0.696566 5 6 0 -2.436320 3.739505 -0.004905 6 6 0 -1.226277 2.960520 0.530286 7 1 0 -5.202396 0.163399 -0.602749 8 1 0 -1.032602 0.940786 1.290494 9 1 0 -2.497039 -0.253078 -0.261633 10 6 0 -5.060829 0.947249 0.143631 11 6 0 -4.945607 3.802815 0.254743 12 1 0 -2.253897 4.828077 0.112291 13 1 0 -1.112795 3.174430 1.611949 14 6 0 -6.140725 3.102748 0.521306 15 6 0 -6.193403 1.717537 0.478028 16 1 0 -5.005857 4.647129 -0.433129 17 1 0 -7.075189 3.663062 0.557929 18 1 0 -7.168075 1.228750 0.493333 19 1 0 -3.602003 3.119373 1.762489 20 1 0 -3.608358 1.372650 1.654623 21 1 0 -2.708022 1.176342 -1.280039 22 1 0 -0.443853 1.142669 -0.360465 23 1 0 -0.309852 3.361812 0.054095 24 1 0 -2.538657 3.569318 -1.096379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535419 0.000000 3 C 2.531492 1.502985 0.000000 4 C 3.128335 2.893417 2.094237 0.000000 5 C 2.607774 2.897515 2.877329 1.503161 0.000000 6 C 1.541442 2.613483 3.065551 2.517680 1.535400 7 H 4.240213 2.742252 2.152123 3.753040 4.560387 8 H 1.108251 2.165034 2.853919 3.649781 3.388408 9 H 2.169534 1.110201 2.154090 3.921303 4.001289 10 C 3.831462 2.514550 1.390928 2.813588 3.834945 11 C 4.378255 3.813923 2.815402 1.389597 2.523479 12 H 3.542408 4.001597 3.906179 2.153119 1.109956 13 H 2.170366 3.301893 3.439154 2.757467 2.164544 14 C 5.157681 4.281143 2.996204 2.451810 3.795388 15 C 4.939303 3.785765 2.460501 2.982488 4.293862 16 H 4.990042 4.509960 3.740770 2.154036 2.758564 17 H 6.228037 5.362380 4.079370 3.384558 4.673513 18 H 5.909354 4.663813 3.391715 4.064492 5.379743 19 H 3.220560 3.184489 2.209911 1.096012 2.206142 20 H 2.695187 2.207496 1.094984 2.200748 3.119248 21 H 2.173946 1.110252 2.146028 3.104448 2.875690 22 H 1.108275 2.155184 3.465490 4.080396 3.292401 23 H 2.168968 3.391333 4.087883 3.458229 2.160555 24 H 2.864720 2.851850 3.108924 2.151552 1.109393 6 7 8 9 10 6 C 0.000000 7 H 4.991711 0.000000 8 H 2.166737 4.644984 0.000000 9 H 3.545305 2.758399 2.445196 0.000000 10 C 4.348167 1.091579 4.188311 2.859727 0.000000 11 C 3.823454 3.747877 4.957378 4.765752 2.860049 12 H 2.172209 5.564545 4.241551 5.100694 4.789643 13 H 1.108436 5.540400 2.258081 4.144183 4.764795 14 C 4.916514 3.283860 5.599879 5.015078 2.440285 15 C 5.120555 2.136708 5.281790 4.253648 1.409925 16 H 4.249476 4.491240 5.700404 5.507777 3.744969 17 H 5.891018 4.135477 6.667855 6.080073 3.406601 18 H 6.189132 2.490033 6.193740 4.958262 2.154535 19 H 2.680976 4.110158 3.401594 4.085516 3.076850 20 H 3.075674 3.016450 2.636970 2.747736 2.138629 21 H 2.942132 2.776090 3.077362 1.767740 2.759533 22 H 2.170301 4.864298 1.764383 2.484643 4.648523 23 H 1.107984 5.882030 2.812902 4.236850 5.330095 24 H 2.176928 4.351949 3.856753 3.912703 3.843725 11 12 13 14 15 11 C 0.000000 12 H 2.883880 0.000000 13 H 4.114283 2.507117 0.000000 14 C 1.410481 4.272176 5.145359 0.000000 15 C 2.440335 5.032786 5.405636 1.386888 0.000000 16 H 1.090718 2.811318 4.637577 2.141024 3.289831 17 H 2.155590 4.980031 6.074526 1.090191 2.137522 18 H 3.409120 6.103237 6.457817 2.137312 1.090474 19 H 2.132056 2.731339 2.494364 2.825937 3.214085 20 H 3.107024 4.019121 3.078322 3.269637 2.861080 21 H 3.776335 3.934462 3.860143 4.328896 3.941012 22 H 5.265040 4.133036 2.909631 6.088824 5.838739 23 H 4.661005 2.435699 1.762594 5.855294 6.123686 24 H 2.770102 1.768177 3.086108 3.976114 4.389194 16 17 18 19 20 16 H 0.000000 17 H 2.496541 0.000000 18 H 4.149559 2.436940 0.000000 19 H 3.020858 3.716125 4.231086 0.000000 20 H 4.127218 4.297399 3.747117 1.750063 0.000000 21 H 4.247785 5.351079 4.799966 3.719080 3.075936 22 H 5.753121 7.153351 6.778757 4.288147 3.758665 23 H 4.893044 6.790756 7.195701 3.716940 4.171162 24 H 2.772842 4.829663 5.425584 3.083226 3.679351 21 22 23 24 21 H 0.000000 22 H 2.444015 0.000000 23 H 3.508192 2.261507 0.000000 24 H 2.405982 3.289133 2.516788 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398498 -0.770112 0.131125 2 6 0 1.130786 -1.442209 -0.415411 3 6 0 -0.111079 -1.037687 0.328293 4 6 0 -0.134950 1.056339 0.310559 5 6 0 1.138798 1.455089 -0.380856 6 6 0 2.364990 0.767369 0.236354 7 1 0 -1.451842 -2.272731 -0.815672 8 1 0 2.623023 -1.188393 1.132548 9 1 0 1.257724 -2.544430 -0.376129 10 6 0 -1.366218 -1.436812 -0.118928 11 6 0 -1.377443 1.422263 -0.192721 12 1 0 1.270627 2.556045 -0.330654 13 1 0 2.437247 1.055473 1.304252 14 6 0 -2.548624 0.687883 0.087417 15 6 0 -2.540281 -0.698201 0.133894 16 1 0 -1.453726 2.216898 -0.935958 17 1 0 -3.507032 1.206861 0.062280 18 1 0 -3.493019 -1.228259 0.155379 19 1 0 -0.050631 0.898512 1.391866 20 1 0 0.021448 -0.850052 1.398909 21 1 0 1.015442 -1.194585 -1.491533 22 1 0 3.250894 -1.067170 -0.511876 23 1 0 3.276903 1.177864 -0.240655 24 1 0 1.076077 1.210441 -1.461117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206650 1.1034594 0.8102881 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7705616033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000073 -0.000123 0.001151 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871689615194E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0025 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 0.000114022 0.000015945 -0.000028045 2 6 0.000072053 0.000023463 0.000033953 3 6 0.000048275 -0.000074485 0.000058224 4 6 0.000229901 -0.000212211 -0.000074828 5 6 0.000012246 0.000037772 0.000063239 6 6 -0.000031522 0.000051057 0.000067080 7 1 0.000008857 0.000015728 0.000008678 8 1 0.000024412 0.000003605 -0.000006155 9 1 -0.000068029 -0.000006871 -0.000012378 10 6 -0.000070177 -0.000134121 0.000017210 11 6 -0.000351590 0.000109726 -0.000146520 12 1 0.000004969 0.000006015 -0.000019667 13 1 -0.000018266 -0.000008536 -0.000015249 14 6 0.000172004 0.000233439 -0.000091994 15 6 -0.000144894 -0.000078662 0.000042283 16 1 -0.000008731 0.000019841 0.000025260 17 1 0.000004040 -0.000011368 0.000115750 18 1 0.000001970 0.000003954 -0.000084744 19 1 -0.000007597 0.000074204 0.000085935 20 1 -0.000007100 -0.000089363 0.000027995 21 1 -0.000001045 0.000016943 -0.000001860 22 1 0.000025328 -0.000009854 0.000018694 23 1 -0.000045140 -0.000016299 -0.000072553 24 1 0.000036015 0.000030079 -0.000010309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351590 RMS 0.000084414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265496 RMS 0.000056578 Search for a saddle point. Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07215 -0.00077 0.00449 0.00576 0.01000 Eigenvalues --- 0.01490 0.01697 0.02047 0.02203 0.02603 Eigenvalues --- 0.02751 0.02861 0.02898 0.03031 0.03276 Eigenvalues --- 0.03376 0.03517 0.03934 0.04359 0.05530 Eigenvalues --- 0.06074 0.07031 0.07445 0.07635 0.07803 Eigenvalues --- 0.08261 0.08945 0.09143 0.09780 0.10770 Eigenvalues --- 0.10902 0.11097 0.11259 0.11549 0.11755 Eigenvalues --- 0.12503 0.13039 0.15313 0.16036 0.18165 Eigenvalues --- 0.19482 0.21356 0.25060 0.25256 0.25333 Eigenvalues --- 0.25342 0.25411 0.25508 0.26591 0.26759 Eigenvalues --- 0.27171 0.27299 0.27418 0.27498 0.27757 Eigenvalues --- 0.29664 0.33521 0.35627 0.39212 0.40319 Eigenvalues --- 0.41333 0.44688 0.47156 0.48258 0.73590 Eigenvalues --- 0.75081 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.34233 -0.30614 0.27582 0.21743 -0.21552 D22 D24 A16 D34 D29 1 0.19520 0.19003 0.17509 -0.16633 0.16510 RFO step: Lambda0=4.708153589D-10 Lambda=-7.78925014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07139276 RMS(Int)= 0.00307011 Iteration 2 RMS(Cart)= 0.00403717 RMS(Int)= 0.00067307 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00067305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90152 0.00011 0.00000 0.00037 0.00007 2.90159 R2 2.91290 0.00007 0.00000 0.00384 0.00326 2.91616 R3 2.09429 0.00000 0.00000 0.00005 0.00005 2.09434 R4 2.09434 0.00001 0.00000 -0.00080 -0.00080 2.09353 R5 2.84023 0.00008 0.00000 0.00061 0.00075 2.84098 R6 2.09798 0.00000 0.00000 -0.00186 -0.00186 2.09612 R7 2.09807 0.00001 0.00000 0.00148 0.00148 2.09955 R8 2.62847 0.00015 0.00000 0.00551 0.00531 2.63378 R9 2.06922 0.00002 0.00000 0.00025 0.00025 2.06947 R10 2.84056 -0.00001 0.00000 -0.00281 -0.00263 2.83793 R11 2.62596 0.00027 0.00000 0.00876 0.00864 2.63460 R12 2.07116 0.00007 0.00000 -0.00091 -0.00091 2.07025 R13 2.90149 0.00000 0.00000 -0.00245 -0.00266 2.89882 R14 2.09751 0.00000 0.00000 0.00118 0.00118 2.09870 R15 2.09645 0.00000 0.00000 0.00136 0.00136 2.09781 R16 2.09464 -0.00002 0.00000 -0.00139 -0.00139 2.09325 R17 2.09379 -0.00001 0.00000 0.00034 0.00034 2.09413 R18 2.06279 -0.00002 0.00000 -0.00214 -0.00214 2.06065 R19 2.66437 0.00015 0.00000 0.00076 0.00105 2.66542 R20 2.66542 -0.00009 0.00000 -0.00578 -0.00545 2.65997 R21 2.06116 0.00000 0.00000 -0.00024 -0.00024 2.06092 R22 2.62084 0.00023 0.00000 0.00729 0.00788 2.62871 R23 2.06016 -0.00001 0.00000 0.00101 0.00101 2.06117 R24 2.06070 0.00000 0.00000 -0.00081 -0.00081 2.05988 A1 2.02969 -0.00006 0.00000 -0.00632 -0.00985 2.01984 A2 1.90044 0.00002 0.00000 0.00182 0.00284 1.90328 A3 1.88723 0.00004 0.00000 0.00601 0.00713 1.89436 A4 1.89565 0.00003 0.00000 0.00032 0.00120 1.89685 A5 1.90041 -0.00001 0.00000 0.00256 0.00384 1.90425 A6 1.84136 -0.00002 0.00000 -0.00432 -0.00484 1.83652 A7 1.96954 0.00009 0.00000 -0.00887 -0.01076 1.95878 A8 1.90454 0.00008 0.00000 0.01419 0.01508 1.91962 A9 1.91045 -0.00009 0.00000 -0.00345 -0.00333 1.90712 A10 1.92216 -0.00010 0.00000 0.00153 0.00235 1.92450 A11 1.91106 0.00000 0.00000 -0.00244 -0.00213 1.90893 A12 1.84170 0.00001 0.00000 -0.00036 -0.00060 1.84110 A13 2.10514 0.00010 0.00000 0.01259 0.01367 2.11881 A14 2.01520 -0.00003 0.00000 -0.00097 -0.00147 2.01374 A15 2.06322 -0.00005 0.00000 -0.00787 -0.00823 2.05499 A16 2.11909 0.00007 0.00000 -0.01263 -0.01168 2.10741 A17 2.01176 -0.00002 0.00000 0.00688 0.00644 2.01820 A18 2.05333 -0.00006 0.00000 0.00115 0.00085 2.05418 A19 1.95304 0.00001 0.00000 0.01034 0.00871 1.96175 A20 1.92086 0.00001 0.00000 0.00199 0.00271 1.92358 A21 1.91930 0.00001 0.00000 -0.00124 -0.00096 1.91833 A22 1.90842 0.00000 0.00000 -0.00281 -0.00206 1.90636 A23 1.91538 -0.00002 0.00000 -0.00303 -0.00289 1.91250 A24 1.84366 -0.00001 0.00000 -0.00626 -0.00648 1.83718 A25 2.02270 0.00011 0.00000 0.01225 0.00877 2.03146 A26 1.90033 -0.00004 0.00000 -0.00542 -0.00458 1.89575 A27 1.89891 -0.00003 0.00000 -0.00277 -0.00146 1.89744 A28 1.89961 -0.00001 0.00000 -0.00261 -0.00148 1.89814 A29 1.89471 -0.00008 0.00000 -0.01127 -0.01025 1.88446 A30 1.83882 0.00004 0.00000 0.00981 0.00929 1.84811 A31 2.08950 0.00002 0.00000 0.00102 0.00139 2.09089 A32 2.14533 -0.00004 0.00000 -0.00550 -0.00629 2.13904 A33 2.03791 0.00001 0.00000 0.00401 0.00440 2.04230 A34 2.13341 -0.00005 0.00000 0.00306 0.00242 2.13584 A35 2.09575 0.00004 0.00000 -0.00315 -0.00286 2.09290 A36 2.04495 0.00002 0.00000 0.00118 0.00148 2.04643 A37 2.12001 0.00009 0.00000 0.00823 0.00834 2.12835 A38 2.06864 -0.00003 0.00000 0.00147 0.00137 2.07001 A39 2.07354 -0.00005 0.00000 -0.00706 -0.00715 2.06639 A40 2.12065 0.00003 0.00000 0.00207 0.00217 2.12282 A41 2.06738 -0.00002 0.00000 0.00017 0.00012 2.06750 A42 2.07282 -0.00002 0.00000 -0.00247 -0.00249 2.07033 D1 -0.93265 -0.00003 0.00000 -0.13118 -0.13050 -1.06315 D2 -3.07551 -0.00003 0.00000 -0.13735 -0.13699 3.07069 D3 1.20023 -0.00003 0.00000 -0.14286 -0.14279 1.05744 D4 1.21488 -0.00002 0.00000 -0.13388 -0.13377 1.08112 D5 -0.92797 -0.00001 0.00000 -0.14006 -0.14026 -1.06823 D6 -2.93541 -0.00002 0.00000 -0.14556 -0.14606 -3.08147 D7 -3.07586 -0.00001 0.00000 -0.13489 -0.13425 3.07308 D8 1.06447 -0.00001 0.00000 -0.14107 -0.14074 0.92373 D9 -0.94297 -0.00001 0.00000 -0.14657 -0.14654 -1.08951 D10 -0.12919 -0.00003 0.00000 0.16656 0.16646 0.03727 D11 2.01845 0.00000 0.00000 0.16763 0.16716 2.18561 D12 -2.26920 0.00001 0.00000 0.17489 0.17493 -2.09427 D13 -2.27922 -0.00004 0.00000 0.16847 0.16884 -2.11038 D14 -0.13158 -0.00001 0.00000 0.16954 0.16953 0.03795 D15 1.86396 0.00001 0.00000 0.17680 0.17731 2.04126 D16 2.00712 -0.00003 0.00000 0.17205 0.17189 2.17901 D17 -2.12843 0.00000 0.00000 0.17312 0.17259 -1.95584 D18 -0.13289 0.00002 0.00000 0.18038 0.18037 0.04747 D19 3.02137 -0.00010 0.00000 0.00287 0.00191 3.02329 D20 -0.59319 -0.00007 0.00000 0.00883 0.00840 -0.58480 D21 -1.12882 -0.00001 0.00000 0.01609 0.01553 -1.11329 D22 1.53980 0.00002 0.00000 0.02206 0.02201 1.56180 D23 0.88883 -0.00006 0.00000 0.01512 0.01490 0.90373 D24 -2.72574 -0.00002 0.00000 0.02108 0.02138 -2.70436 D25 0.31938 0.00006 0.00000 0.00472 0.00490 0.32428 D26 -2.66223 0.00010 0.00000 0.00784 0.00821 -2.65402 D27 -2.33661 0.00002 0.00000 -0.00342 -0.00369 -2.34029 D28 0.96496 0.00006 0.00000 -0.00029 -0.00038 0.96459 D29 -2.99376 -0.00002 0.00000 -0.01260 -0.01169 -3.00545 D30 1.16374 -0.00003 0.00000 -0.01743 -0.01694 1.14680 D31 -0.86031 -0.00002 0.00000 -0.01028 -0.01009 -0.87040 D32 0.62239 0.00003 0.00000 -0.00296 -0.00252 0.61988 D33 -1.50329 0.00002 0.00000 -0.00779 -0.00777 -1.51106 D34 2.75585 0.00002 0.00000 -0.00063 -0.00092 2.75493 D35 2.70797 0.00001 0.00000 -0.01885 -0.01927 2.68870 D36 -0.28523 -0.00001 0.00000 -0.02788 -0.02812 -0.31334 D37 -0.91895 -0.00003 0.00000 -0.02735 -0.02728 -0.94623 D38 2.37103 -0.00005 0.00000 -0.03638 -0.03612 2.33491 D39 1.10129 0.00000 0.00000 -0.10685 -0.10755 0.99373 D40 -1.04673 -0.00002 0.00000 -0.10644 -0.10663 -1.15336 D41 -3.03968 -0.00002 0.00000 -0.11072 -0.11143 3.13207 D42 -3.04909 0.00002 0.00000 -0.09938 -0.09970 3.13440 D43 1.08608 0.00000 0.00000 -0.09896 -0.09877 0.98731 D44 -0.90687 0.00000 0.00000 -0.10325 -0.10358 -1.01044 D45 -1.03440 -0.00001 0.00000 -0.11017 -0.11022 -1.14462 D46 3.10077 -0.00003 0.00000 -0.10975 -0.10929 2.99147 D47 1.10782 -0.00003 0.00000 -0.11404 -0.11410 0.99372 D48 0.68434 0.00002 0.00000 -0.02358 -0.02384 0.66050 D49 -2.68557 0.00000 0.00000 -0.02506 -0.02522 -2.71079 D50 -2.30169 0.00006 0.00000 -0.02032 -0.02039 -2.32207 D51 0.61159 0.00004 0.00000 -0.02180 -0.02177 0.58982 D52 -0.68407 -0.00002 0.00000 -0.00896 -0.00874 -0.69281 D53 2.67891 -0.00003 0.00000 -0.02173 -0.02164 2.65726 D54 2.31322 0.00000 0.00000 -0.00054 -0.00048 2.31274 D55 -0.60699 -0.00001 0.00000 -0.01331 -0.01338 -0.62037 D56 -0.01899 0.00006 0.00000 0.03756 0.03756 0.01857 D57 -2.93158 0.00008 0.00000 0.03871 0.03861 -2.89296 D58 2.90061 0.00008 0.00000 0.05142 0.05149 2.95210 D59 -0.01197 0.00010 0.00000 0.05257 0.05254 0.04056 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.318393 0.001800 NO RMS Displacement 0.071365 0.001200 NO Predicted change in Energy=-2.656370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280077 1.433991 0.390356 2 6 0 -2.565120 0.858096 -0.221713 3 6 0 -3.788976 1.236045 0.565359 4 6 0 -3.694362 3.334200 0.709156 5 6 0 -2.443829 3.740359 -0.016453 6 6 0 -1.208787 2.973300 0.472851 7 1 0 -5.204521 0.169434 -0.659677 8 1 0 -1.146102 1.017338 1.408555 9 1 0 -2.485450 -0.245352 -0.301832 10 6 0 -5.069688 0.934249 0.105800 11 6 0 -4.941526 3.800685 0.296010 12 1 0 -2.268107 4.830488 0.102427 13 1 0 -1.002829 3.262061 1.522233 14 6 0 -6.131986 3.092769 0.546976 15 6 0 -6.199682 1.707083 0.445345 16 1 0 -5.007640 4.674827 -0.352754 17 1 0 -7.064018 3.652640 0.633834 18 1 0 -7.180781 1.232896 0.417334 19 1 0 -3.568457 3.087858 1.769179 20 1 0 -3.642924 1.323076 1.647198 21 1 0 -2.670372 1.224491 -1.265301 22 1 0 -0.414685 1.061634 -0.192551 23 1 0 -0.335621 3.320799 -0.114392 24 1 0 -2.571674 3.582266 -1.107787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535455 0.000000 3 C 2.522773 1.503380 0.000000 4 C 3.088883 2.876248 2.105204 0.000000 5 C 2.615176 2.892107 2.901640 1.501767 0.000000 6 C 1.543166 2.606943 3.111911 2.522731 1.533990 7 H 4.254754 2.762698 2.154562 3.764310 4.559239 8 H 1.108277 2.167198 2.782732 3.514348 3.336104 9 H 2.179964 1.109218 2.155398 3.911108 3.996131 10 C 3.832997 2.527038 1.393735 2.831135 3.845040 11 C 4.360774 3.817613 2.824588 1.394172 2.517888 12 H 3.548986 3.996647 3.930314 2.154344 1.110582 13 H 2.167914 3.355764 3.575327 2.812587 2.161667 14 C 5.130019 4.278689 2.989558 2.454914 3.786730 15 C 4.927485 3.791541 2.459224 2.998955 4.295799 16 H 4.994993 4.533267 3.762086 2.156300 2.749446 17 H 6.199650 5.364841 4.070690 3.385508 4.666553 18 H 5.904191 4.674738 3.395035 4.081147 5.377197 19 H 3.142151 3.153122 2.219690 1.095530 2.208852 20 H 2.678619 2.206966 1.095117 2.219727 3.169987 21 H 2.172098 1.111035 2.145396 3.065601 2.817895 22 H 1.107851 2.160243 3.462757 4.090711 3.365116 23 H 2.169519 3.323716 4.090711 3.458258 2.151781 24 H 2.920230 2.864659 3.128257 2.150174 1.110112 6 7 8 9 10 6 C 0.000000 7 H 5.011005 0.000000 8 H 2.169161 4.633280 0.000000 9 H 3.548200 2.773706 2.512700 0.000000 10 C 4.381668 1.090448 4.135046 2.869828 0.000000 11 C 3.827424 3.764105 4.836323 4.770759 2.875597 12 H 2.169912 5.561362 4.183896 5.096549 4.798910 13 H 1.107702 5.655023 2.252162 4.222242 4.895338 14 C 4.925206 3.295769 5.468891 5.016050 2.445879 15 C 5.149086 2.139108 5.190587 4.262135 1.410479 16 H 4.243595 4.520125 5.602759 5.529213 3.769091 17 H 5.896707 4.154952 6.524320 6.085483 3.412597 18 H 6.220675 2.489279 6.119341 4.974792 2.154752 19 H 2.694741 4.134398 3.207009 4.070907 3.107822 20 H 3.166599 3.015153 2.526766 2.756526 2.136059 21 H 2.866311 2.811020 3.084772 1.767175 2.778646 22 H 2.174357 4.894563 1.760815 2.451167 4.666293 23 H 1.108164 5.825343 2.877877 4.168253 5.306175 24 H 2.174102 4.333602 3.865630 3.912500 3.837298 11 12 13 14 15 11 C 0.000000 12 H 2.871434 0.000000 13 H 4.160177 2.465105 0.000000 14 C 1.407595 4.259911 5.223795 0.000000 15 C 2.447126 5.032944 5.530364 1.391056 0.000000 16 H 1.090592 2.781449 4.642197 2.139293 3.296275 17 H 2.154302 4.966939 6.138389 1.090727 2.137240 18 H 3.409182 6.097228 6.595862 2.139137 1.090043 19 H 2.136274 2.739659 2.583365 2.839980 3.253063 20 H 3.106544 4.071655 3.278015 3.246187 2.851126 21 H 3.772612 3.877590 3.834415 4.331002 3.951611 22 H 5.313509 4.210279 2.851013 6.112277 5.855741 23 H 4.648986 2.461844 1.768377 5.838428 6.107748 24 H 2.763068 1.764888 3.079093 3.956471 4.369321 16 17 18 19 20 16 H 0.000000 17 H 2.499383 0.000000 18 H 4.142761 2.432214 0.000000 19 H 3.015347 3.718459 4.279866 0.000000 20 H 4.134790 4.261180 3.746615 1.770559 0.000000 21 H 4.266190 5.367191 4.814054 3.672433 3.072169 22 H 5.846030 7.184000 6.795685 4.230868 3.724856 23 H 4.870109 6.778000 7.176230 3.748777 4.246451 24 H 2.774471 4.818646 5.393459 3.084631 3.720411 21 22 23 24 21 H 0.000000 22 H 2.503086 0.000000 23 H 3.342179 2.261899 0.000000 24 H 2.365090 3.441489 2.460718 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374088 -0.781777 0.196878 2 6 0 1.127694 -1.443974 -0.407787 3 6 0 -0.130452 -1.058651 0.319363 4 6 0 -0.112491 1.046475 0.321875 5 6 0 1.143475 1.448070 -0.396858 6 6 0 2.389796 0.761166 0.175830 7 1 0 -1.472772 -2.256163 -0.866505 8 1 0 2.493250 -1.123745 1.244320 9 1 0 1.247676 -2.546681 -0.410208 10 6 0 -1.386338 -1.437123 -0.151817 11 6 0 -1.362716 1.438376 -0.154637 12 1 0 1.277983 2.549401 -0.348195 13 1 0 2.555620 1.127261 1.208051 14 6 0 -2.534700 0.706123 0.112915 15 6 0 -2.551577 -0.684804 0.104474 16 1 0 -1.440429 2.263845 -0.863123 17 1 0 -3.487609 1.236285 0.136923 18 1 0 -3.514517 -1.195189 0.083298 19 1 0 -0.008466 0.876842 1.399182 20 1 0 -0.018435 -0.893687 1.396172 21 1 0 1.039687 -1.152781 -1.476365 22 1 0 3.268109 -1.160815 -0.336404 23 1 0 3.266850 1.099861 -0.410762 24 1 0 1.052372 1.212275 -1.477806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4102570 1.1033542 0.8089820 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6019529026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000185 -0.000032 0.003845 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873751752011E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0025 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 -0.000742971 -0.000016634 0.000468421 2 6 -0.000982345 0.000405651 -0.000741885 3 6 -0.001055436 0.002318585 0.000065636 4 6 -0.003164452 -0.000610914 -0.000897926 5 6 -0.000324715 -0.000082746 -0.000407859 6 6 0.001079181 -0.000979798 -0.000468299 7 1 0.000075123 -0.000233781 -0.000053436 8 1 -0.000213698 -0.000187201 -0.000041502 9 1 0.000634124 0.000094080 0.000538177 10 6 0.000508256 0.002882857 -0.000144861 11 6 0.002649417 -0.001499910 0.001801984 12 1 -0.000147793 -0.000107317 0.000260691 13 1 0.000461070 0.000094263 0.000110585 14 6 -0.001793682 -0.003040456 0.000863944 15 6 0.002916393 0.001396019 -0.000191421 16 1 -0.000033978 -0.000073535 -0.000122354 17 1 0.000059025 0.000144750 -0.001251999 18 1 0.000007648 0.000002509 0.000597398 19 1 0.000202465 -0.000572740 -0.000595956 20 1 -0.000188178 0.000469896 -0.000017782 21 1 0.000021616 -0.000549384 -0.000070121 22 1 -0.000170000 0.000390089 -0.000237518 23 1 0.000480346 -0.000017482 0.000472480 24 1 -0.000277417 -0.000226801 0.000063601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164452 RMS 0.001005752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741790 RMS 0.000913797 Search for a saddle point. Step number 24 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08454 0.00006 0.00432 0.00593 0.01102 Eigenvalues --- 0.01502 0.01705 0.02059 0.02178 0.02620 Eigenvalues --- 0.02765 0.02890 0.02913 0.03031 0.03285 Eigenvalues --- 0.03373 0.03520 0.03942 0.04295 0.05603 Eigenvalues --- 0.06100 0.07033 0.07445 0.07635 0.07802 Eigenvalues --- 0.08266 0.08954 0.09131 0.09776 0.10775 Eigenvalues --- 0.10893 0.11108 0.11288 0.11564 0.11762 Eigenvalues --- 0.12516 0.13197 0.15150 0.15935 0.18527 Eigenvalues --- 0.19406 0.21324 0.25054 0.25259 0.25332 Eigenvalues --- 0.25342 0.25415 0.25513 0.26638 0.26741 Eigenvalues --- 0.27163 0.27289 0.27427 0.27494 0.27756 Eigenvalues --- 0.29672 0.33454 0.35625 0.39259 0.40259 Eigenvalues --- 0.41412 0.44774 0.47165 0.48464 0.73550 Eigenvalues --- 0.75071 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 0.34491 0.31719 -0.27668 0.22587 -0.21808 A16 D34 D23 D22 D50 1 -0.17594 0.17346 0.17289 -0.17073 -0.16847 RFO step: Lambda0=9.493794187D-05 Lambda=-5.11730839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01573510 RMS(Int)= 0.00016868 Iteration 2 RMS(Cart)= 0.00023847 RMS(Int)= 0.00002903 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90159 -0.00134 0.00000 -0.00126 -0.00128 2.90031 R2 2.91616 -0.00226 0.00000 -0.00219 -0.00219 2.91397 R3 2.09434 0.00001 0.00000 0.00030 0.00030 2.09464 R4 2.09353 -0.00014 0.00000 0.00036 0.00036 2.09390 R5 2.84098 -0.00023 0.00000 -0.00148 -0.00149 2.83949 R6 2.09612 -0.00009 0.00000 0.00135 0.00135 2.09747 R7 2.09955 -0.00012 0.00000 -0.00205 -0.00205 2.09750 R8 2.63378 -0.00200 0.00000 -0.00654 -0.00656 2.62722 R9 2.06947 -0.00001 0.00000 0.00121 0.00121 2.07068 R10 2.83793 0.00093 0.00000 0.00307 0.00308 2.84101 R11 2.63460 -0.00221 0.00000 -0.00637 -0.00635 2.62825 R12 2.07025 -0.00042 0.00000 -0.00010 -0.00010 2.07015 R13 2.89882 0.00067 0.00000 0.00321 0.00323 2.90205 R14 2.09870 -0.00010 0.00000 -0.00053 -0.00053 2.09817 R15 2.09781 0.00000 0.00000 -0.00055 -0.00055 2.09725 R16 2.09325 0.00022 0.00000 0.00069 0.00069 2.09395 R17 2.09413 0.00012 0.00000 0.00010 0.00010 2.09422 R18 2.06065 0.00019 0.00000 0.00081 0.00081 2.06146 R19 2.66542 -0.00310 0.00000 -0.00056 -0.00057 2.66485 R20 2.65997 -0.00052 0.00000 0.00516 0.00518 2.66515 R21 2.06092 0.00002 0.00000 0.00121 0.00121 2.06213 R22 2.62871 -0.00474 0.00000 -0.00805 -0.00805 2.62066 R23 2.06117 -0.00008 0.00000 -0.00088 -0.00088 2.06029 R24 2.05988 -0.00002 0.00000 0.00062 0.00062 2.06051 A1 2.01984 -0.00078 0.00000 0.00796 0.00788 2.02772 A2 1.90328 0.00012 0.00000 -0.00413 -0.00413 1.89915 A3 1.89436 0.00022 0.00000 -0.00272 -0.00268 1.89168 A4 1.89685 0.00012 0.00000 0.00083 0.00086 1.89771 A5 1.90425 0.00036 0.00000 -0.00560 -0.00557 1.89868 A6 1.83652 0.00003 0.00000 0.00332 0.00330 1.83982 A7 1.95878 -0.00020 0.00000 0.00040 0.00026 1.95904 A8 1.91962 -0.00118 0.00000 -0.01105 -0.01102 1.90860 A9 1.90712 0.00089 0.00000 0.00586 0.00586 1.91298 A10 1.92450 0.00070 0.00000 -0.00242 -0.00242 1.92208 A11 1.90893 -0.00020 0.00000 0.00643 0.00644 1.91537 A12 1.84110 0.00001 0.00000 0.00103 0.00104 1.84214 A13 2.11881 -0.00282 0.00000 -0.00510 -0.00503 2.11378 A14 2.01374 0.00122 0.00000 0.00066 0.00062 2.01436 A15 2.05499 0.00102 0.00000 0.00241 0.00237 2.05736 A16 2.10741 -0.00136 0.00000 0.00406 0.00404 2.11145 A17 2.01820 0.00032 0.00000 -0.00570 -0.00572 2.01248 A18 2.05418 0.00079 0.00000 0.00544 0.00544 2.05963 A19 1.96175 0.00084 0.00000 0.00357 0.00359 1.96534 A20 1.92358 -0.00012 0.00000 -0.00453 -0.00453 1.91904 A21 1.91833 -0.00071 0.00000 -0.00239 -0.00240 1.91593 A22 1.90636 -0.00062 0.00000 -0.00116 -0.00115 1.90521 A23 1.91250 0.00031 0.00000 -0.00047 -0.00049 1.91201 A24 1.83718 0.00026 0.00000 0.00506 0.00506 1.84224 A25 2.03146 -0.00222 0.00000 -0.00463 -0.00468 2.02678 A26 1.89575 0.00041 0.00000 0.00383 0.00384 1.89960 A27 1.89744 0.00076 0.00000 0.00039 0.00042 1.89786 A28 1.89814 0.00071 0.00000 0.00134 0.00137 1.89951 A29 1.88446 0.00104 0.00000 0.00530 0.00530 1.88977 A30 1.84811 -0.00059 0.00000 -0.00661 -0.00661 1.84150 A31 2.09089 -0.00068 0.00000 0.00361 0.00364 2.09453 A32 2.13904 0.00108 0.00000 -0.00307 -0.00320 2.13584 A33 2.04230 -0.00027 0.00000 0.00120 0.00123 2.04354 A34 2.13584 0.00096 0.00000 0.00557 0.00551 2.14134 A35 2.09290 -0.00050 0.00000 -0.00163 -0.00167 2.09123 A36 2.04643 -0.00048 0.00000 -0.00605 -0.00608 2.04035 A37 2.12835 -0.00237 0.00000 -0.00832 -0.00841 2.11995 A38 2.07001 0.00091 0.00000 -0.00168 -0.00170 2.06832 A39 2.06639 0.00138 0.00000 0.00703 0.00701 2.07340 A40 2.12282 -0.00092 0.00000 -0.00185 -0.00193 2.12088 A41 2.06750 0.00050 0.00000 0.00041 0.00045 2.06794 A42 2.07033 0.00043 0.00000 0.00238 0.00241 2.07275 D1 -1.06315 0.00036 0.00000 0.01671 0.01672 -1.04643 D2 3.07069 0.00045 0.00000 0.02756 0.02756 3.09824 D3 1.05744 0.00059 0.00000 0.02918 0.02918 1.08663 D4 1.08112 0.00005 0.00000 0.02027 0.02026 1.10138 D5 -1.06823 0.00014 0.00000 0.03112 0.03110 -1.03714 D6 -3.08147 0.00028 0.00000 0.03274 0.03272 -3.04875 D7 3.07308 0.00026 0.00000 0.02058 0.02060 3.09368 D8 0.92373 0.00035 0.00000 0.03144 0.03143 0.95516 D9 -1.08951 0.00049 0.00000 0.03305 0.03306 -1.05646 D10 0.03727 0.00019 0.00000 0.00166 0.00164 0.03892 D11 2.18561 -0.00014 0.00000 0.00319 0.00318 2.18879 D12 -2.09427 -0.00022 0.00000 -0.00237 -0.00237 -2.09664 D13 -2.11038 0.00050 0.00000 0.00075 0.00074 -2.10964 D14 0.03795 0.00016 0.00000 0.00229 0.00228 0.04023 D15 2.04126 0.00009 0.00000 -0.00328 -0.00327 2.03799 D16 2.17901 0.00021 0.00000 -0.00066 -0.00068 2.17833 D17 -1.95584 -0.00012 0.00000 0.00088 0.00086 -1.95498 D18 0.04747 -0.00020 0.00000 -0.00469 -0.00470 0.04278 D19 3.02329 0.00159 0.00000 -0.01715 -0.01718 3.00611 D20 -0.58480 0.00060 0.00000 -0.02105 -0.02105 -0.60585 D21 -1.11329 0.00044 0.00000 -0.03289 -0.03292 -1.14621 D22 1.56180 -0.00055 0.00000 -0.03679 -0.03679 1.52501 D23 0.90373 0.00074 0.00000 -0.02930 -0.02931 0.87442 D24 -2.70436 -0.00025 0.00000 -0.03320 -0.03319 -2.73755 D25 0.32428 -0.00088 0.00000 -0.02536 -0.02535 0.29893 D26 -2.65402 -0.00173 0.00000 -0.03839 -0.03837 -2.69240 D27 -2.34029 0.00011 0.00000 -0.02087 -0.02088 -2.36117 D28 0.96459 -0.00074 0.00000 -0.03389 -0.03390 0.93069 D29 -3.00545 -0.00085 0.00000 -0.00632 -0.00630 -3.01175 D30 1.14680 -0.00056 0.00000 -0.00405 -0.00405 1.14275 D31 -0.87040 -0.00038 0.00000 -0.00618 -0.00618 -0.87658 D32 0.61988 -0.00054 0.00000 -0.01598 -0.01595 0.60392 D33 -1.51106 -0.00024 0.00000 -0.01371 -0.01370 -1.52476 D34 2.75493 -0.00006 0.00000 -0.01584 -0.01583 2.73910 D35 2.68870 0.00046 0.00000 -0.00877 -0.00882 2.67988 D36 -0.31334 0.00069 0.00000 0.00993 0.00992 -0.30342 D37 -0.94623 0.00000 0.00000 -0.00189 -0.00189 -0.94812 D38 2.33491 0.00022 0.00000 0.01681 0.01685 2.35176 D39 0.99373 -0.00047 0.00000 -0.00016 -0.00017 0.99356 D40 -1.15336 0.00002 0.00000 -0.00298 -0.00299 -1.15636 D41 3.13207 -0.00019 0.00000 0.00132 0.00130 3.13338 D42 3.13440 -0.00050 0.00000 -0.00435 -0.00435 3.13005 D43 0.98731 -0.00001 0.00000 -0.00718 -0.00717 0.98014 D44 -1.01044 -0.00022 0.00000 -0.00287 -0.00288 -1.01332 D45 -1.14462 -0.00037 0.00000 0.00080 0.00080 -1.14382 D46 2.99147 0.00013 0.00000 -0.00203 -0.00203 2.98945 D47 0.99372 -0.00009 0.00000 0.00228 0.00227 0.99599 D48 0.66050 0.00017 0.00000 0.03024 0.03022 0.69072 D49 -2.71079 0.00034 0.00000 0.03526 0.03525 -2.67554 D50 -2.32207 -0.00062 0.00000 0.01733 0.01733 -2.30475 D51 0.58982 -0.00044 0.00000 0.02235 0.02236 0.61218 D52 -0.69281 0.00045 0.00000 0.00819 0.00822 -0.68459 D53 2.65726 0.00073 0.00000 0.02387 0.02385 2.68112 D54 2.31274 0.00023 0.00000 -0.00974 -0.00970 2.30304 D55 -0.62037 0.00050 0.00000 0.00594 0.00593 -0.61444 D56 0.01857 -0.00020 0.00000 -0.01788 -0.01785 0.00073 D57 -2.89296 -0.00038 0.00000 -0.02266 -0.02264 -2.91560 D58 2.95210 -0.00052 0.00000 -0.03453 -0.03453 2.91757 D59 0.04056 -0.00070 0.00000 -0.03930 -0.03932 0.00124 Item Value Threshold Converged? Maximum Force 0.004742 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.076807 0.001800 NO RMS Displacement 0.015746 0.001200 NO Predicted change in Energy=-2.145526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281391 1.436223 0.389308 2 6 0 -2.564510 0.851453 -0.216662 3 6 0 -3.790230 1.245043 0.558245 4 6 0 -3.697803 3.333667 0.713552 5 6 0 -2.447169 3.737996 -0.016267 6 6 0 -1.206798 2.974300 0.470163 7 1 0 -5.196883 0.202499 -0.696448 8 1 0 -1.144468 1.019221 1.407146 9 1 0 -2.479527 -0.254325 -0.261188 10 6 0 -5.064176 0.952190 0.084813 11 6 0 -4.944369 3.800851 0.310855 12 1 0 -2.274165 4.828161 0.103659 13 1 0 -0.993946 3.267648 1.517281 14 6 0 -6.138904 3.092206 0.555708 15 6 0 -6.196713 1.711000 0.445598 16 1 0 -5.012113 4.671762 -0.343146 17 1 0 -7.071242 3.652868 0.626884 18 1 0 -7.173291 1.226198 0.432252 19 1 0 -3.561331 3.076706 1.769684 20 1 0 -3.653740 1.331626 1.642014 21 1 0 -2.664168 1.184846 -1.270655 22 1 0 -0.417635 1.067496 -0.198673 23 1 0 -0.333244 3.319782 -0.117789 24 1 0 -2.579400 3.575814 -1.106180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534780 0.000000 3 C 2.521777 1.502592 0.000000 4 C 3.089413 2.882887 2.096429 0.000000 5 C 2.611836 2.895869 2.889410 1.503397 0.000000 6 C 1.542006 2.611817 3.110017 2.528535 1.535697 7 H 4.246412 2.753311 2.154025 3.746939 4.530266 8 H 1.108437 2.163659 2.787774 3.515289 3.333898 9 H 2.171780 1.109933 2.153489 3.912544 3.999958 10 C 3.825764 2.519795 1.390266 2.816687 3.823567 11 C 4.360622 3.826350 2.815207 1.390810 2.519319 12 H 3.545763 4.000139 3.917121 2.152260 1.110303 13 H 2.170038 3.363217 3.581883 2.821557 2.164453 14 C 5.134725 4.288802 2.988024 2.458087 3.791188 15 C 4.923318 3.790819 2.453766 2.991555 4.287320 16 H 4.992342 4.538889 3.748053 2.152793 2.749128 17 H 6.204219 5.373094 4.070304 3.389616 4.669363 18 H 5.895798 4.669303 3.385459 4.074257 5.370896 19 H 3.129656 3.144992 2.207933 1.095476 2.206418 20 H 2.684819 2.207185 1.095756 2.207295 3.161697 21 H 2.175026 1.109948 2.148607 3.102081 2.852920 22 H 1.108042 2.157793 3.461047 4.089889 3.359145 23 H 2.168853 3.328809 4.088070 3.465772 2.157287 24 H 2.915332 2.865939 3.109487 2.149624 1.109819 6 7 8 9 10 6 C 0.000000 7 H 4.996462 0.000000 8 H 2.168907 4.638341 0.000000 9 H 3.546651 2.789652 2.487497 0.000000 10 C 4.372276 1.090878 4.137291 2.873291 0.000000 11 C 3.831189 3.745204 4.835139 4.779867 2.860126 12 H 2.170346 5.529846 4.181306 5.099701 4.775738 13 H 1.108069 5.653354 2.256150 4.215946 4.896947 14 C 4.934257 3.287203 5.474176 5.025696 2.440584 15 C 5.147406 2.139977 5.189250 4.263745 1.410177 16 H 4.245383 4.487011 5.600291 5.539588 3.744473 17 H 5.905652 4.143607 6.532348 6.094151 3.408199 18 H 6.217422 2.495619 6.110644 4.970335 2.155031 19 H 2.691295 4.125276 3.194668 4.048519 3.100146 20 H 3.171614 3.020699 2.539529 2.741568 2.134989 21 H 2.890764 2.776574 3.083430 1.767578 2.766128 22 H 2.169337 4.882336 1.763313 2.450004 4.656609 23 H 1.108215 5.805797 2.876820 4.171491 5.294172 24 H 2.175020 4.289329 3.861607 3.923512 3.804731 11 12 13 14 15 11 C 0.000000 12 H 2.868499 0.000000 13 H 4.164807 2.464242 0.000000 14 C 1.410334 4.260762 5.236983 0.000000 15 C 2.440082 5.021952 5.535381 1.386794 0.000000 16 H 1.091234 2.778571 4.645255 2.138362 3.285043 17 H 2.155310 4.966591 6.154245 1.090259 2.137410 18 H 3.407589 6.089626 6.597660 2.137097 1.090373 19 H 2.136671 2.738618 2.586818 2.849186 3.250169 20 H 3.087843 4.061468 3.292149 3.233534 2.835850 21 H 3.813656 3.913385 3.860090 4.364334 3.962479 22 H 5.312454 4.204844 2.849089 6.115673 5.850379 23 H 4.655925 2.468081 1.764285 5.849024 6.106215 24 H 2.766172 1.767839 3.080776 3.958006 4.355514 16 17 18 19 20 16 H 0.000000 17 H 2.493815 0.000000 18 H 4.140512 2.436601 0.000000 19 H 3.018778 3.735965 4.273097 0.000000 20 H 4.116132 4.254171 3.723154 1.752182 0.000000 21 H 4.304846 5.395748 4.820144 3.691571 3.079681 22 H 5.841304 7.185833 6.786910 4.218315 3.732328 23 H 4.875495 6.787202 7.174391 3.747290 4.251513 24 H 2.775142 4.815194 5.384357 3.079592 3.707176 21 22 23 24 21 H 0.000000 22 H 2.491952 0.000000 23 H 3.364559 2.255318 0.000000 24 H 2.398117 3.433432 2.467324 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375945 -0.772179 0.200009 2 6 0 1.134105 -1.449822 -0.395122 3 6 0 -0.127683 -1.050792 0.316529 4 6 0 -0.119128 1.045615 0.321285 5 6 0 1.135959 1.446035 -0.403024 6 6 0 2.389743 0.769478 0.170269 7 1 0 -1.456682 -2.236261 -0.895185 8 1 0 2.498934 -1.109074 1.248822 9 1 0 1.262242 -2.551658 -0.356539 10 6 0 -1.375293 -1.427608 -0.167537 11 6 0 -1.370285 1.432440 -0.147039 12 1 0 1.263913 2.548042 -0.358520 13 1 0 2.560768 1.145665 1.198399 14 6 0 -2.543686 0.696089 0.117460 15 6 0 -2.545819 -0.690664 0.107019 16 1 0 -1.451977 2.250642 -0.864439 17 1 0 -3.498302 1.222721 0.123005 18 1 0 -3.502497 -1.213798 0.103474 19 1 0 -0.003777 0.870955 1.396578 20 1 0 -0.026153 -0.881083 1.394292 21 1 0 1.052563 -1.197365 -1.472897 22 1 0 3.269805 -1.147446 -0.336599 23 1 0 3.266288 1.106392 -0.418203 24 1 0 1.041729 1.200712 -1.481279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4200184 1.1029750 0.8097581 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7312109548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001211 0.000032 -0.001631 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871677100833E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0025 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 0.000364798 0.000033955 0.000513305 2 6 -0.000056544 0.000170392 -0.000349372 3 6 -0.000524568 -0.000288241 -0.000144086 4 6 -0.000270629 0.000515926 -0.000080168 5 6 -0.000080343 0.000226227 0.000215899 6 6 -0.000442860 -0.000187080 -0.000419800 7 1 0.000005243 0.000064650 -0.000024472 8 1 0.000031553 -0.000027981 -0.000001905 9 1 0.000062922 -0.000034311 0.000086240 10 6 0.000816657 -0.000139685 0.000432365 11 6 0.000886099 -0.000043899 -0.000082595 12 1 0.000047390 0.000019432 -0.000101095 13 1 0.000036281 -0.000169097 0.000025623 14 6 0.000031304 -0.000313177 0.000188726 15 6 -0.000697174 0.000331105 -0.000128741 16 1 -0.000018350 0.000003608 0.000006410 17 1 0.000000565 0.000024301 0.000024750 18 1 -0.000003218 -0.000009444 0.000003815 19 1 -0.000078515 -0.000174311 -0.000110326 20 1 -0.000018541 -0.000005343 -0.000096051 21 1 0.000027989 -0.000065456 -0.000037647 22 1 0.000021302 -0.000010229 -0.000039139 23 1 -0.000028594 0.000155992 0.000072725 24 1 -0.000112770 -0.000077335 0.000045540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886099 RMS 0.000246787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738537 RMS 0.000133363 Search for a saddle point. Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08392 -0.00084 0.00414 0.00507 0.01166 Eigenvalues --- 0.01506 0.01700 0.02072 0.02176 0.02608 Eigenvalues --- 0.02760 0.02896 0.02912 0.03037 0.03288 Eigenvalues --- 0.03374 0.03528 0.03994 0.04256 0.05585 Eigenvalues --- 0.06131 0.07032 0.07444 0.07640 0.07801 Eigenvalues --- 0.08266 0.08950 0.09146 0.09829 0.10808 Eigenvalues --- 0.10905 0.11103 0.11256 0.11553 0.11829 Eigenvalues --- 0.12515 0.13158 0.15331 0.15947 0.18527 Eigenvalues --- 0.19337 0.21320 0.25063 0.25258 0.25332 Eigenvalues --- 0.25342 0.25415 0.25509 0.26635 0.26746 Eigenvalues --- 0.27164 0.27298 0.27424 0.27491 0.27758 Eigenvalues --- 0.29633 0.33450 0.35624 0.39240 0.40283 Eigenvalues --- 0.41419 0.44821 0.47143 0.48549 0.73548 Eigenvalues --- 0.75030 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 -0.34748 -0.31968 0.27735 -0.23090 0.22091 D23 D21 A16 D50 D34 1 -0.18119 -0.17707 0.17422 0.17038 -0.16924 RFO step: Lambda0=1.909980140D-06 Lambda=-8.35454761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08882052 RMS(Int)= 0.00393412 Iteration 2 RMS(Cart)= 0.00532518 RMS(Int)= 0.00084444 Iteration 3 RMS(Cart)= 0.00001358 RMS(Int)= 0.00084437 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90031 0.00023 0.00000 0.00296 0.00269 2.90300 R2 2.91397 -0.00001 0.00000 -0.00169 -0.00230 2.91167 R3 2.09464 0.00001 0.00000 -0.00077 -0.00077 2.09387 R4 2.09390 0.00004 0.00000 0.00020 0.00020 2.09410 R5 2.83949 0.00019 0.00000 0.00170 0.00181 2.84130 R6 2.09747 0.00004 0.00000 -0.00023 -0.00023 2.09724 R7 2.09750 0.00001 0.00000 0.00087 0.00087 2.09837 R8 2.62722 -0.00047 0.00000 -0.00007 -0.00027 2.62695 R9 2.07068 -0.00010 0.00000 -0.00240 -0.00240 2.06828 R10 2.84101 -0.00033 0.00000 -0.00160 -0.00138 2.83963 R11 2.62825 -0.00074 0.00000 -0.00757 -0.00772 2.62053 R12 2.07015 -0.00008 0.00000 0.00100 0.00100 2.07115 R13 2.90205 -0.00007 0.00000 0.00004 -0.00023 2.90182 R14 2.09817 0.00002 0.00000 -0.00058 -0.00058 2.09759 R15 2.09725 -0.00002 0.00000 -0.00076 -0.00076 2.09649 R16 2.09395 -0.00001 0.00000 0.00104 0.00104 2.09499 R17 2.09422 -0.00001 0.00000 -0.00041 -0.00041 2.09381 R18 2.06146 -0.00003 0.00000 0.00208 0.00208 2.06354 R19 2.66485 0.00052 0.00000 -0.00039 -0.00010 2.66475 R20 2.66515 0.00032 0.00000 0.00003 0.00039 2.66554 R21 2.06213 0.00000 0.00000 -0.00026 -0.00026 2.06187 R22 2.62066 -0.00002 0.00000 -0.00151 -0.00089 2.61977 R23 2.06029 0.00001 0.00000 0.00018 0.00018 2.06047 R24 2.06051 0.00001 0.00000 0.00016 0.00016 2.06067 A1 2.02772 -0.00018 0.00000 -0.00112 -0.00551 2.02220 A2 1.89915 0.00011 0.00000 0.00143 0.00290 1.90205 A3 1.89168 -0.00001 0.00000 -0.00491 -0.00369 1.88799 A4 1.89771 0.00005 0.00000 -0.00166 -0.00055 1.89716 A5 1.89868 0.00007 0.00000 0.00331 0.00485 1.90353 A6 1.83982 -0.00003 0.00000 0.00342 0.00278 1.84260 A7 1.95904 -0.00002 0.00000 0.00827 0.00624 1.96528 A8 1.90860 -0.00004 0.00000 -0.00428 -0.00324 1.90536 A9 1.91298 -0.00001 0.00000 -0.00252 -0.00244 1.91054 A10 1.92208 0.00002 0.00000 0.00552 0.00637 1.92845 A11 1.91537 0.00004 0.00000 -0.00704 -0.00662 1.90875 A12 1.84214 0.00001 0.00000 -0.00056 -0.00082 1.84132 A13 2.11378 0.00025 0.00000 -0.00911 -0.00777 2.10601 A14 2.01436 -0.00010 0.00000 0.00399 0.00335 2.01771 A15 2.05736 -0.00010 0.00000 0.00822 0.00785 2.06521 A16 2.11145 -0.00006 0.00000 0.00902 0.01041 2.12186 A17 2.01248 0.00009 0.00000 -0.00006 -0.00071 2.01177 A18 2.05963 0.00000 0.00000 -0.00609 -0.00651 2.05312 A19 1.96534 -0.00014 0.00000 -0.01068 -0.01291 1.95243 A20 1.91904 0.00008 0.00000 0.00185 0.00271 1.92176 A21 1.91593 -0.00003 0.00000 0.00242 0.00294 1.91887 A22 1.90521 0.00004 0.00000 0.00191 0.00301 1.90821 A23 1.91201 0.00008 0.00000 0.00414 0.00431 1.91632 A24 1.84224 -0.00002 0.00000 0.00116 0.00085 1.84309 A25 2.02678 0.00046 0.00000 -0.00009 -0.00432 2.02247 A26 1.89960 -0.00026 0.00000 -0.00200 -0.00090 1.89870 A27 1.89786 -0.00003 0.00000 0.00219 0.00364 1.90150 A28 1.89951 -0.00006 0.00000 0.00039 0.00156 1.90107 A29 1.88977 -0.00019 0.00000 0.00351 0.00490 1.89467 A30 1.84150 0.00005 0.00000 -0.00444 -0.00506 1.83644 A31 2.09453 -0.00002 0.00000 -0.00949 -0.00890 2.08563 A32 2.13584 0.00004 0.00000 0.01591 0.01455 2.15038 A33 2.04354 -0.00004 0.00000 -0.00837 -0.00774 2.03579 A34 2.14134 -0.00008 0.00000 -0.00540 -0.00656 2.13479 A35 2.09123 0.00005 0.00000 0.00418 0.00468 2.09591 A36 2.04035 0.00003 0.00000 0.00290 0.00345 2.04380 A37 2.11995 0.00023 0.00000 0.00297 0.00271 2.12266 A38 2.06832 -0.00014 0.00000 -0.00143 -0.00132 2.06700 A39 2.07340 -0.00009 0.00000 -0.00104 -0.00086 2.07255 A40 2.12088 -0.00013 0.00000 -0.00053 -0.00083 2.12006 A41 2.06794 0.00006 0.00000 -0.00060 -0.00045 2.06750 A42 2.07275 0.00008 0.00000 0.00122 0.00142 2.07416 D1 -1.04643 -0.00002 0.00000 0.10272 0.10347 -0.94295 D2 3.09824 -0.00001 0.00000 0.09310 0.09339 -3.09155 D3 1.08663 0.00001 0.00000 0.09757 0.09752 1.18415 D4 1.10138 0.00001 0.00000 0.10086 0.10107 1.20245 D5 -1.03714 0.00002 0.00000 0.09124 0.09099 -0.94614 D6 -3.04875 0.00004 0.00000 0.09570 0.09512 -2.95363 D7 3.09368 0.00002 0.00000 0.10305 0.10391 -3.08560 D8 0.95516 0.00003 0.00000 0.09344 0.09383 1.04899 D9 -1.05646 0.00005 0.00000 0.09790 0.09796 -0.95850 D10 0.03892 0.00009 0.00000 -0.18164 -0.18135 -0.14243 D11 2.18879 0.00013 0.00000 -0.18281 -0.18312 2.00566 D12 -2.09664 0.00003 0.00000 -0.18796 -0.18765 -2.28429 D13 -2.10964 0.00003 0.00000 -0.18140 -0.18077 -2.29041 D14 0.04023 0.00007 0.00000 -0.18257 -0.18255 -0.14231 D15 2.03799 -0.00002 0.00000 -0.18771 -0.18707 1.85092 D16 2.17833 0.00000 0.00000 -0.18629 -0.18633 1.99201 D17 -1.95498 0.00005 0.00000 -0.18746 -0.18810 -2.14308 D18 0.04278 -0.00005 0.00000 -0.19261 -0.19262 -0.14985 D19 3.00611 -0.00008 0.00000 0.04171 0.04036 3.04647 D20 -0.60585 0.00001 0.00000 0.05111 0.05043 -0.55543 D21 -1.14621 -0.00012 0.00000 0.04586 0.04514 -1.10107 D22 1.52501 -0.00003 0.00000 0.05527 0.05521 1.58022 D23 0.87442 -0.00008 0.00000 0.04428 0.04393 0.91835 D24 -2.73755 0.00001 0.00000 0.05369 0.05400 -2.68354 D25 0.29893 0.00001 0.00000 0.04768 0.04788 0.34681 D26 -2.69240 0.00013 0.00000 0.06420 0.06467 -2.62773 D27 -2.36117 -0.00008 0.00000 0.03930 0.03885 -2.32232 D28 0.93069 0.00004 0.00000 0.05582 0.05565 0.98634 D29 -3.01175 0.00005 0.00000 0.02829 0.02955 -2.98220 D30 1.14275 0.00004 0.00000 0.03185 0.03261 1.17536 D31 -0.87658 0.00004 0.00000 0.02800 0.02831 -0.84827 D32 0.60392 -0.00003 0.00000 0.02373 0.02433 0.62825 D33 -1.52476 -0.00004 0.00000 0.02728 0.02739 -1.49737 D34 2.73910 -0.00005 0.00000 0.02343 0.02309 2.76218 D35 2.67988 0.00004 0.00000 0.03841 0.03796 2.71784 D36 -0.30342 -0.00001 0.00000 0.02524 0.02509 -0.27833 D37 -0.94812 0.00015 0.00000 0.04481 0.04495 -0.90317 D38 2.35176 0.00009 0.00000 0.03165 0.03209 2.38384 D39 0.99356 -0.00006 0.00000 0.11669 0.11593 1.10949 D40 -1.15636 0.00001 0.00000 0.11911 0.11899 -1.03736 D41 3.13338 0.00008 0.00000 0.12230 0.12157 -3.02824 D42 3.13005 -0.00002 0.00000 0.11321 0.11282 -3.04031 D43 0.98014 0.00004 0.00000 0.11562 0.11589 1.09603 D44 -1.01332 0.00012 0.00000 0.11881 0.11846 -0.89485 D45 -1.14382 0.00002 0.00000 0.11793 0.11792 -1.02590 D46 2.98945 0.00008 0.00000 0.12035 0.12099 3.11043 D47 0.99599 0.00015 0.00000 0.12353 0.12356 1.11955 D48 0.69072 -0.00014 0.00000 -0.01844 -0.01892 0.67180 D49 -2.67554 -0.00006 0.00000 -0.01779 -0.01803 -2.69357 D50 -2.30475 -0.00002 0.00000 -0.00220 -0.00241 -2.30716 D51 0.61218 0.00006 0.00000 -0.00156 -0.00151 0.61066 D52 -0.68459 0.00000 0.00000 0.00772 0.00825 -0.67634 D53 2.68112 -0.00002 0.00000 0.00529 0.00561 2.68672 D54 2.30304 0.00006 0.00000 0.02067 0.02089 2.32393 D55 -0.61444 0.00004 0.00000 0.01823 0.01824 -0.59619 D56 0.00073 0.00007 0.00000 -0.02847 -0.02840 -0.02768 D57 -2.91560 0.00000 0.00000 -0.02888 -0.02906 -2.94467 D58 2.91757 0.00008 0.00000 -0.02607 -0.02580 2.89177 D59 0.00124 0.00001 0.00000 -0.02649 -0.02646 -0.02522 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.378790 0.001800 NO RMS Displacement 0.088818 0.001200 NO Predicted change in Energy=-2.546568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265226 1.430950 0.317981 2 6 0 -2.581199 0.866932 -0.238809 3 6 0 -3.774305 1.262190 0.586376 4 6 0 -3.708788 3.353550 0.690074 5 6 0 -2.431396 3.741002 0.000034 6 6 0 -1.228122 2.955086 0.540824 7 1 0 -5.206456 0.136558 -0.554518 8 1 0 -1.033792 0.926020 1.276735 9 1 0 -2.504394 -0.238159 -0.306340 10 6 0 -5.061271 0.938140 0.172669 11 6 0 -4.942126 3.797124 0.237162 12 1 0 -2.245614 4.828356 0.123465 13 1 0 -1.126832 3.154810 1.626590 14 6 0 -6.139096 3.101107 0.506334 15 6 0 -6.193614 1.715941 0.490902 16 1 0 -4.999949 4.634141 -0.460365 17 1 0 -7.073641 3.662564 0.522610 18 1 0 -7.168155 1.227527 0.519559 19 1 0 -3.612411 3.121504 1.756887 20 1 0 -3.588652 1.384656 1.658029 21 1 0 -2.722449 1.218895 -1.282447 22 1 0 -0.447243 1.146196 -0.373259 23 1 0 -0.305579 3.363325 0.082658 24 1 0 -2.526903 3.576818 -1.093001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536202 0.000000 3 C 2.529030 1.503549 0.000000 4 C 3.131428 2.884016 2.094954 0.000000 5 C 2.607180 2.887866 2.879533 1.502666 0.000000 6 C 1.540788 2.607495 3.057943 2.516894 1.535575 7 H 4.239103 2.743190 2.149359 3.760460 4.582630 8 H 1.108028 2.166756 2.846052 3.659600 3.392255 9 H 2.170539 1.109813 2.158857 3.917114 3.991607 10 C 3.830657 2.514983 1.390124 2.816225 3.847347 11 C 4.373203 3.792961 2.812765 1.386727 2.522527 12 H 3.541379 3.992085 3.907521 2.153364 1.109994 13 H 2.168711 3.290788 3.416602 2.753735 2.165917 14 C 5.155532 4.266779 2.996708 2.450282 3.796425 15 C 4.939649 3.781909 2.463344 2.982582 4.300710 16 H 4.981407 4.482333 3.737369 2.151865 2.758102 17 H 6.225725 5.345779 4.080622 3.383160 4.672223 18 H 5.909872 4.663187 3.394685 4.064022 5.387425 19 H 3.230744 3.182656 2.203033 1.096003 2.205699 20 H 2.682570 2.209297 1.094488 2.197251 3.104925 21 H 2.174819 1.110410 2.144942 3.069276 2.844379 22 H 1.108149 2.156348 3.464635 4.079310 3.287740 23 H 2.170339 3.393194 4.086631 3.457004 2.160687 24 H 2.861372 2.841844 3.119908 2.150828 1.109416 6 7 8 9 10 6 C 0.000000 7 H 4.997101 0.000000 8 H 2.167126 4.624701 0.000000 9 H 3.541662 2.739187 2.454406 0.000000 10 C 4.347027 1.091977 4.176086 2.854952 0.000000 11 C 3.820349 3.754513 4.959740 4.745676 2.862192 12 H 2.172238 5.589205 4.245794 5.091294 4.802512 13 H 1.108620 5.523623 2.257999 4.140789 4.744189 14 C 4.913265 3.283866 5.602557 5.002219 2.439562 15 C 5.118016 2.135845 5.278757 4.250229 1.410123 16 H 4.248328 4.503306 5.700709 5.476389 3.750323 17 H 5.888204 4.132711 6.673616 6.064719 3.405081 18 H 6.186187 2.488397 6.188266 4.957925 2.154771 19 H 2.681668 4.097985 3.420522 4.095357 3.062029 20 H 3.047376 3.011711 2.623555 2.769096 2.138756 21 H 2.927745 2.805641 3.080057 1.767298 2.768803 22 H 2.171959 4.868504 1.764936 2.480482 4.650869 23 H 1.107998 5.902255 2.810084 4.237546 5.339123 24 H 2.177790 4.393786 3.856392 3.895305 3.871378 11 12 13 14 15 11 C 0.000000 12 H 2.889211 0.000000 13 H 4.110906 2.512333 0.000000 14 C 1.410542 4.276584 5.136209 0.000000 15 C 2.441706 5.040718 5.388174 1.386325 0.000000 16 H 1.091094 2.822222 4.641643 2.140644 3.293272 17 H 2.154749 4.982793 6.069689 1.090355 2.136538 18 H 3.411420 6.111814 6.437199 2.137625 1.090459 19 H 2.129359 2.729385 2.489215 2.819297 3.200146 20 H 3.109784 4.002212 3.032324 3.282890 2.873632 21 H 3.726049 3.902841 3.841388 4.291378 3.929479 22 H 5.253952 4.127854 2.914751 6.082150 5.838850 23 H 4.659358 2.431402 1.761153 5.854757 6.127764 24 H 2.766075 1.767840 3.087794 3.978958 4.406403 16 17 18 19 20 16 H 0.000000 17 H 2.492067 0.000000 18 H 4.155285 2.436872 0.000000 19 H 3.021513 3.714337 4.214433 0.000000 20 H 4.127773 4.315459 3.759474 1.739821 0.000000 21 H 4.186494 5.306846 4.797041 3.694524 3.069883 22 H 5.735895 7.144498 6.780443 4.296238 3.748527 23 H 4.893563 6.788944 7.200519 3.714385 4.144333 24 H 2.762991 4.826010 5.446168 3.083424 3.674378 21 22 23 24 21 H 0.000000 22 H 2.451219 0.000000 23 H 3.507614 2.267949 0.000000 24 H 2.373590 3.278863 2.522307 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395775 -0.779745 0.120338 2 6 0 1.120619 -1.430579 -0.436713 3 6 0 -0.111315 -1.037390 0.330361 4 6 0 -0.133140 1.057340 0.308871 5 6 0 1.147467 1.456356 -0.368504 6 6 0 2.364884 0.755153 0.251334 7 1 0 -1.462619 -2.287940 -0.778622 8 1 0 2.618892 -1.216644 1.113849 9 1 0 1.243814 -2.533533 -0.435045 10 6 0 -1.371393 -1.439172 -0.097679 11 6 0 -1.369401 1.421068 -0.203352 12 1 0 1.285592 2.555959 -0.306202 13 1 0 2.425895 1.023128 1.325348 14 6 0 -2.544817 0.692667 0.074961 15 6 0 -2.543047 -0.692034 0.142026 16 1 0 -1.440219 2.211985 -0.951630 17 1 0 -3.501280 1.214388 0.031846 18 1 0 -3.497556 -1.218343 0.173803 19 1 0 -0.059094 0.893357 1.390005 20 1 0 0.037481 -0.843767 1.397260 21 1 0 0.996242 -1.147502 -1.503206 22 1 0 3.244645 -1.070503 -0.529950 23 1 0 3.283391 1.173792 -0.205555 24 1 0 1.091016 1.223638 -1.451767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4241082 1.1041147 0.8115063 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8820659615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002526 0.000028 -0.000844 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872417978879E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0025 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 -0.000507915 -0.000130926 -0.000754659 2 6 0.000368226 -0.000570726 0.000768151 3 6 0.001110717 -0.000064139 -0.000302572 4 6 0.001612756 -0.000625581 0.001192169 5 6 0.000308237 0.000138378 -0.000111105 6 6 0.000497956 0.000492979 0.000454153 7 1 -0.000092191 0.000115029 -0.000132383 8 1 0.000068514 -0.000066000 -0.000066991 9 1 -0.000280305 0.000019349 0.000177538 10 6 -0.001108649 -0.000417481 -0.000974273 11 6 -0.002345682 0.001093554 -0.001314234 12 1 -0.000068218 -0.000018417 0.000047187 13 1 -0.000174473 0.000172420 -0.000039346 14 6 -0.000145671 0.000653510 -0.000085792 15 6 0.000465626 -0.000774117 0.000695707 16 1 -0.000023020 -0.000019598 -0.000053960 17 1 0.000005321 0.000001435 0.000313644 18 1 -0.000004765 0.000028870 -0.000281055 19 1 0.000149567 0.000459358 0.000432386 20 1 0.000000021 -0.000302373 0.000220563 21 1 -0.000007992 -0.000133850 -0.000009929 22 1 0.000026427 0.000093303 0.000078966 23 1 -0.000048395 -0.000190456 -0.000209723 24 1 0.000193908 0.000045478 -0.000044443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345682 RMS 0.000554389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563022 RMS 0.000382590 Search for a saddle point. Step number 26 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 20 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07653 0.00007 0.00356 0.00492 0.01147 Eigenvalues --- 0.01476 0.01691 0.02072 0.02183 0.02609 Eigenvalues --- 0.02751 0.02896 0.02901 0.03037 0.03292 Eigenvalues --- 0.03375 0.03540 0.03995 0.04248 0.05550 Eigenvalues --- 0.06132 0.07032 0.07449 0.07642 0.07804 Eigenvalues --- 0.08270 0.08943 0.09141 0.09833 0.10799 Eigenvalues --- 0.10888 0.11103 0.11276 0.11558 0.11852 Eigenvalues --- 0.12542 0.13135 0.15469 0.16046 0.18464 Eigenvalues --- 0.19425 0.21379 0.25088 0.25259 0.25334 Eigenvalues --- 0.25343 0.25420 0.25514 0.26634 0.26767 Eigenvalues --- 0.27171 0.27330 0.27440 0.27496 0.27759 Eigenvalues --- 0.29677 0.33514 0.35634 0.39339 0.40438 Eigenvalues --- 0.41412 0.44854 0.47170 0.48543 0.73576 Eigenvalues --- 0.75109 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33850 -0.31038 0.28358 0.22740 -0.21521 D22 D24 D29 A16 D23 1 0.18926 0.18713 0.16840 0.16791 -0.16351 RFO step: Lambda0=5.058868013D-06 Lambda=-1.62783198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03691051 RMS(Int)= 0.00053493 Iteration 2 RMS(Cart)= 0.00079440 RMS(Int)= 0.00011575 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90300 0.00005 0.00000 -0.00121 -0.00124 2.90176 R2 2.91167 0.00101 0.00000 0.00148 0.00142 2.91309 R3 2.09387 -0.00001 0.00000 0.00037 0.00037 2.09424 R4 2.09410 -0.00005 0.00000 0.00022 0.00022 2.09432 R5 2.84130 -0.00048 0.00000 -0.00087 -0.00088 2.84041 R6 2.09724 -0.00005 0.00000 0.00071 0.00071 2.09796 R7 2.09837 -0.00003 0.00000 -0.00044 -0.00044 2.09793 R8 2.62695 0.00105 0.00000 0.00105 0.00102 2.62798 R9 2.06828 0.00018 0.00000 0.00128 0.00128 2.06956 R10 2.83963 0.00049 0.00000 0.00066 0.00071 2.84033 R11 2.62053 0.00256 0.00000 0.00579 0.00578 2.62632 R12 2.07115 0.00034 0.00000 -0.00011 -0.00011 2.07104 R13 2.90182 0.00019 0.00000 -0.00046 -0.00048 2.90133 R14 2.09759 -0.00002 0.00000 0.00018 0.00018 2.09776 R15 2.09649 0.00002 0.00000 0.00016 0.00016 2.09665 R16 2.09499 -0.00002 0.00000 -0.00053 -0.00053 2.09446 R17 2.09381 -0.00002 0.00000 0.00020 0.00020 2.09401 R18 2.06354 0.00002 0.00000 -0.00106 -0.00106 2.06248 R19 2.66475 0.00024 0.00000 0.00011 0.00012 2.66487 R20 2.66554 0.00021 0.00000 -0.00038 -0.00033 2.66521 R21 2.06187 0.00002 0.00000 -0.00054 -0.00054 2.06133 R22 2.61977 0.00124 0.00000 0.00077 0.00083 2.62060 R23 2.06047 0.00000 0.00000 -0.00026 -0.00026 2.06021 R24 2.06067 -0.00002 0.00000 -0.00019 -0.00019 2.06048 A1 2.02220 0.00068 0.00000 0.00769 0.00715 2.02936 A2 1.90205 -0.00021 0.00000 -0.00180 -0.00162 1.90044 A3 1.88799 -0.00014 0.00000 -0.00032 -0.00018 1.88781 A4 1.89716 -0.00017 0.00000 -0.00104 -0.00093 1.89623 A5 1.90353 -0.00027 0.00000 -0.00381 -0.00360 1.89993 A6 1.84260 0.00006 0.00000 -0.00152 -0.00160 1.84099 A7 1.96528 0.00004 0.00000 0.00349 0.00319 1.96847 A8 1.90536 0.00045 0.00000 -0.00025 -0.00011 1.90525 A9 1.91054 -0.00026 0.00000 0.00000 0.00001 1.91055 A10 1.92845 -0.00027 0.00000 -0.00738 -0.00724 1.92121 A11 1.90875 0.00005 0.00000 0.00336 0.00339 1.91214 A12 1.84132 -0.00001 0.00000 0.00063 0.00060 1.84191 A13 2.10601 0.00075 0.00000 0.00100 0.00120 2.10721 A14 2.01771 -0.00045 0.00000 -0.00279 -0.00289 2.01482 A15 2.06521 -0.00024 0.00000 -0.00336 -0.00346 2.06175 A16 2.12186 0.00056 0.00000 -0.00570 -0.00549 2.11638 A17 2.01177 -0.00030 0.00000 0.00098 0.00088 2.01265 A18 2.05312 -0.00017 0.00000 0.00160 0.00152 2.05464 A19 1.95243 -0.00011 0.00000 0.00437 0.00406 1.95649 A20 1.92176 -0.00008 0.00000 -0.00140 -0.00129 1.92047 A21 1.91887 0.00023 0.00000 -0.00052 -0.00044 1.91843 A22 1.90821 0.00027 0.00000 -0.00110 -0.00096 1.90726 A23 1.91632 -0.00028 0.00000 -0.00165 -0.00162 1.91470 A24 1.84309 -0.00002 0.00000 0.00002 -0.00002 1.84307 A25 2.02247 0.00015 0.00000 0.00369 0.00319 2.02566 A26 1.89870 0.00018 0.00000 0.00039 0.00053 1.89922 A27 1.90150 -0.00024 0.00000 -0.00340 -0.00322 1.89828 A28 1.90107 -0.00024 0.00000 -0.00158 -0.00145 1.89962 A29 1.89467 0.00004 0.00000 -0.00259 -0.00241 1.89226 A30 1.83644 0.00011 0.00000 0.00354 0.00347 1.83991 A31 2.08563 0.00032 0.00000 0.00447 0.00459 2.09022 A32 2.15038 -0.00038 0.00000 -0.00617 -0.00644 2.14394 A33 2.03579 0.00008 0.00000 0.00270 0.00282 2.03861 A34 2.13479 -0.00050 0.00000 0.00058 0.00039 2.13518 A35 2.09591 0.00033 0.00000 -0.00099 -0.00090 2.09501 A36 2.04380 0.00016 0.00000 0.00001 0.00010 2.04390 A37 2.12266 0.00027 0.00000 -0.00256 -0.00271 2.11995 A38 2.06700 -0.00008 0.00000 0.00137 0.00144 2.06843 A39 2.07255 -0.00021 0.00000 0.00107 0.00115 2.07370 A40 2.12006 0.00089 0.00000 0.00017 -0.00002 2.12004 A41 2.06750 -0.00045 0.00000 0.00014 0.00024 2.06774 A42 2.07416 -0.00049 0.00000 -0.00098 -0.00089 2.07327 D1 -0.94295 0.00004 0.00000 -0.01675 -0.01661 -0.95957 D2 -3.09155 0.00004 0.00000 -0.00950 -0.00944 -3.10099 D3 1.18415 -0.00006 0.00000 -0.01012 -0.01010 1.17405 D4 1.20245 0.00013 0.00000 -0.01401 -0.01396 1.18849 D5 -0.94614 0.00013 0.00000 -0.00676 -0.00679 -0.95293 D6 -2.95363 0.00003 0.00000 -0.00738 -0.00745 -2.96108 D7 -3.08560 0.00002 0.00000 -0.01690 -0.01677 -3.10237 D8 1.04899 0.00002 0.00000 -0.00965 -0.00960 1.03939 D9 -0.95850 -0.00007 0.00000 -0.01026 -0.01026 -0.96876 D10 -0.14243 0.00001 0.00000 0.05466 0.05471 -0.08772 D11 2.00566 -0.00005 0.00000 0.05554 0.05551 2.06118 D12 -2.28429 0.00005 0.00000 0.05814 0.05818 -2.22611 D13 -2.29041 -0.00006 0.00000 0.05234 0.05244 -2.23797 D14 -0.14231 -0.00012 0.00000 0.05323 0.05324 -0.08907 D15 1.85092 -0.00002 0.00000 0.05583 0.05591 1.90683 D16 1.99201 0.00010 0.00000 0.05672 0.05673 2.04874 D17 -2.14308 0.00004 0.00000 0.05761 0.05753 -2.08555 D18 -0.14985 0.00014 0.00000 0.06021 0.06021 -0.08964 D19 3.04647 -0.00054 0.00000 -0.02992 -0.03009 3.01638 D20 -0.55543 -0.00049 0.00000 -0.04265 -0.04271 -0.59813 D21 -1.10107 -0.00014 0.00000 -0.03316 -0.03326 -1.13434 D22 1.58022 -0.00008 0.00000 -0.04589 -0.04588 1.53434 D23 0.91835 -0.00027 0.00000 -0.03465 -0.03469 0.88366 D24 -2.68354 -0.00022 0.00000 -0.04737 -0.04731 -2.73086 D25 0.34681 -0.00007 0.00000 -0.03444 -0.03436 0.31245 D26 -2.62773 -0.00021 0.00000 -0.04199 -0.04185 -2.66958 D27 -2.32232 -0.00008 0.00000 -0.02156 -0.02160 -2.34392 D28 0.98634 -0.00022 0.00000 -0.02911 -0.02909 0.95724 D29 -2.98220 0.00042 0.00000 -0.01556 -0.01540 -2.99760 D30 1.17536 0.00021 0.00000 -0.01614 -0.01604 1.15932 D31 -0.84827 0.00015 0.00000 -0.01505 -0.01501 -0.86328 D32 0.62825 0.00028 0.00000 -0.00904 -0.00897 0.61928 D33 -1.49737 0.00007 0.00000 -0.00962 -0.00961 -1.50699 D34 2.76218 0.00001 0.00000 -0.00853 -0.00858 2.75360 D35 2.71784 -0.00044 0.00000 -0.01455 -0.01464 2.70320 D36 -0.27833 -0.00037 0.00000 -0.01126 -0.01129 -0.28962 D37 -0.90317 -0.00033 0.00000 -0.02144 -0.02144 -0.92461 D38 2.38384 -0.00026 0.00000 -0.01815 -0.01809 2.36575 D39 1.10949 0.00012 0.00000 -0.03644 -0.03654 1.07295 D40 -1.03736 -0.00003 0.00000 -0.03837 -0.03838 -1.07574 D41 -3.02824 -0.00006 0.00000 -0.04036 -0.04044 -3.06869 D42 -3.04031 0.00013 0.00000 -0.03607 -0.03613 -3.07643 D43 1.09603 -0.00002 0.00000 -0.03800 -0.03797 1.05806 D44 -0.89485 -0.00005 0.00000 -0.03999 -0.04003 -0.93488 D45 -1.02590 0.00010 0.00000 -0.03759 -0.03760 -1.06350 D46 3.11043 -0.00005 0.00000 -0.03952 -0.03944 3.07100 D47 1.11955 -0.00008 0.00000 -0.04150 -0.04150 1.07805 D48 0.67180 0.00039 0.00000 0.01144 0.01140 0.68320 D49 -2.69357 0.00010 0.00000 0.00788 0.00786 -2.68571 D50 -2.30716 0.00023 0.00000 0.00391 0.00392 -2.30323 D51 0.61066 -0.00006 0.00000 0.00034 0.00038 0.61104 D52 -0.67634 -0.00040 0.00000 -0.01149 -0.01141 -0.68775 D53 2.68672 -0.00025 0.00000 -0.01104 -0.01097 2.67575 D54 2.32393 -0.00046 0.00000 -0.01476 -0.01475 2.30918 D55 -0.59619 -0.00031 0.00000 -0.01431 -0.01431 -0.61050 D56 -0.02768 0.00000 0.00000 0.01814 0.01817 -0.00951 D57 -2.94467 0.00029 0.00000 0.02157 0.02158 -2.92308 D58 2.89177 -0.00013 0.00000 0.01772 0.01776 2.90953 D59 -0.02522 0.00016 0.00000 0.02115 0.02117 -0.00405 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.141698 0.001800 NO RMS Displacement 0.036889 0.001200 NO Predicted change in Energy=-8.390075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267582 1.433497 0.340950 2 6 0 -2.572719 0.852377 -0.221913 3 6 0 -3.781391 1.257356 0.574554 4 6 0 -3.705570 3.346427 0.700793 5 6 0 -2.439503 3.739659 -0.007426 6 6 0 -1.221219 2.964556 0.514306 7 1 0 -5.200622 0.173841 -0.627004 8 1 0 -1.056806 0.959488 1.320259 9 1 0 -2.493227 -0.254385 -0.257765 10 6 0 -5.062123 0.948450 0.129296 11 6 0 -4.945263 3.801813 0.268019 12 1 0 -2.259589 4.828575 0.111693 13 1 0 -1.081295 3.198631 1.588574 14 6 0 -6.140298 3.100241 0.530373 15 6 0 -6.195499 1.715964 0.468425 16 1 0 -5.007539 4.653065 -0.411214 17 1 0 -7.073585 3.661708 0.578314 18 1 0 -7.170856 1.228588 0.473311 19 1 0 -3.592884 3.108266 1.764596 20 1 0 -3.620845 1.361999 1.652821 21 1 0 -2.697181 1.175839 -1.276605 22 1 0 -0.436417 1.122844 -0.323067 23 1 0 -0.315662 3.353374 0.007675 24 1 0 -2.549540 3.573060 -1.098814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535545 0.000000 3 C 2.530776 1.503082 0.000000 4 C 3.119706 2.890505 2.094255 0.000000 5 C 2.610200 2.898301 2.881179 1.503041 0.000000 6 C 1.541539 2.613402 3.077765 2.520437 1.535319 7 H 4.241753 2.744155 2.152200 3.750137 4.552221 8 H 1.108223 2.165124 2.840452 3.619001 3.376973 9 H 2.170163 1.110192 2.153481 3.918476 4.002242 10 C 3.831267 2.515891 1.390666 2.813741 3.832451 11 C 4.374880 3.816827 2.814751 1.389788 2.521620 12 H 3.544459 4.002436 3.909441 2.152827 1.110089 13 H 2.169554 3.317697 3.476680 2.774314 2.164406 14 C 5.153375 4.283275 2.993764 2.453070 3.793938 15 C 4.937651 3.787728 2.459574 2.985322 4.292934 16 H 4.991857 4.517677 3.742462 2.153830 2.755388 17 H 6.223418 5.365678 4.076698 3.384957 4.671605 18 H 5.908312 4.665590 3.391099 4.067579 5.377945 19 H 3.199788 3.174270 2.208529 1.095945 2.206582 20 H 2.695174 2.207467 1.095164 2.202610 3.131334 21 H 2.174080 1.110177 2.146846 3.104577 2.872348 22 H 1.108268 2.155730 3.465929 4.084111 3.310544 23 H 2.168676 3.376686 4.089734 3.460049 2.158737 24 H 2.879942 2.858603 3.111287 2.150896 1.109501 6 7 8 9 10 6 C 0.000000 7 H 4.992627 0.000000 8 H 2.167231 4.645459 0.000000 9 H 3.546220 2.765810 2.454985 0.000000 10 C 4.354935 1.091417 4.178646 2.862840 0.000000 11 C 3.824939 3.745458 4.930124 4.768823 2.859122 12 H 2.171377 5.555349 4.228139 5.101722 4.786427 13 H 1.108342 5.570188 2.255294 4.162431 4.799979 14 C 4.920976 3.284254 5.572131 5.017549 2.439985 15 C 5.128795 2.137262 5.263463 4.256341 1.410187 16 H 4.247807 4.488574 5.678803 5.516192 3.744236 17 H 5.894091 4.138357 6.637328 6.083954 3.407252 18 H 6.197858 2.490985 6.178297 4.961239 2.154896 19 H 2.684897 4.112836 3.353562 4.075121 3.081830 20 H 3.102033 3.017452 2.616660 2.744915 2.137623 21 H 2.930073 2.773662 3.079178 1.767816 2.760655 22 H 2.170025 4.867303 1.764111 2.476185 4.651043 23 H 1.108102 5.863027 2.828933 4.222342 5.322344 24 H 2.176435 4.336535 3.861467 3.919167 3.835350 11 12 13 14 15 11 C 0.000000 12 H 2.879501 0.000000 13 H 4.127705 2.495250 0.000000 14 C 1.410369 4.268763 5.169428 0.000000 15 C 2.440086 5.030605 5.441334 1.386761 0.000000 16 H 1.090809 2.802760 4.640034 2.140325 3.288096 17 H 2.155381 4.975327 6.094474 1.090215 2.137529 18 H 3.408357 6.100100 6.496740 2.137379 1.090358 19 H 2.132998 2.732989 2.519371 2.830670 3.223688 20 H 3.102330 4.030539 3.134750 3.260218 2.856033 21 H 3.786222 3.932090 3.861608 4.338611 3.946529 22 H 5.277873 4.152760 2.894672 6.096943 5.843395 23 H 4.658550 2.442517 1.763344 5.853518 6.120938 24 H 2.767680 1.767970 3.085125 3.971316 4.381559 16 17 18 19 20 16 H 0.000000 17 H 2.496098 0.000000 18 H 4.146006 2.437327 0.000000 19 H 3.020232 3.718716 4.242934 0.000000 20 H 4.124836 4.285399 3.743210 1.750064 0.000000 21 H 4.263537 5.364064 4.804036 3.712877 3.077230 22 H 5.776277 7.163122 6.782187 4.273583 3.755251 23 H 4.886550 6.788979 7.192025 3.726531 4.194797 24 H 2.771455 4.825724 5.415228 3.082810 3.688900 21 22 23 24 21 H 0.000000 22 H 2.454199 0.000000 23 H 3.473135 2.258149 0.000000 24 H 2.408334 3.327255 2.502557 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394264 -0.771165 0.147692 2 6 0 1.131590 -1.444649 -0.409057 3 6 0 -0.115743 -1.041061 0.326152 4 6 0 -0.131036 1.053100 0.313472 5 6 0 1.137671 1.453553 -0.385921 6 6 0 2.371497 0.768565 0.218782 7 1 0 -1.452674 -2.262563 -0.836825 8 1 0 2.595921 -1.169744 1.161905 9 1 0 1.258289 -2.546832 -0.368233 10 6 0 -1.368865 -1.434345 -0.130975 11 6 0 -1.375484 1.424322 -0.181556 12 1 0 1.268349 2.554776 -0.335645 13 1 0 2.470018 1.079029 1.278181 14 6 0 -2.547315 0.690124 0.095766 15 6 0 -2.542770 -0.696307 0.125683 16 1 0 -1.453383 2.225278 -0.917943 17 1 0 -3.504259 1.212250 0.081149 18 1 0 -3.496628 -1.224411 0.137597 19 1 0 -0.039673 0.890932 1.393495 20 1 0 0.008665 -0.858456 1.398795 21 1 0 1.024635 -1.197359 -1.486045 22 1 0 3.256764 -1.088450 -0.471730 23 1 0 3.274449 1.162206 -0.288775 24 1 0 1.066679 1.210526 -1.466148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206522 1.1030619 0.8098439 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7435573137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001715 -0.000049 -0.000813 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871657281492E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0025 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 -0.000159091 -0.000033459 -0.000034489 2 6 0.000060429 0.000054347 -0.000015507 3 6 0.000140515 -0.000084836 0.000091073 4 6 0.000086969 0.000006175 -0.000045335 5 6 0.000013238 -0.000040909 0.000039850 6 6 0.000029552 0.000041191 -0.000001379 7 1 0.000000565 -0.000024980 -0.000000418 8 1 -0.000017783 -0.000017009 0.000001046 9 1 0.000000870 -0.000003419 -0.000008795 10 6 -0.000084393 -0.000118876 -0.000124484 11 6 -0.000043670 0.000228351 0.000071273 12 1 0.000002660 0.000010267 -0.000028936 13 1 -0.000017577 0.000021329 0.000000560 14 6 -0.000127965 0.000103536 -0.000070676 15 6 0.000068164 -0.000079834 0.000057293 16 1 -0.000007258 0.000005012 -0.000008150 17 1 -0.000017839 -0.000009928 -0.000003208 18 1 -0.000001215 -0.000011962 0.000029794 19 1 0.000036916 0.000034623 0.000003222 20 1 0.000014745 -0.000057787 0.000005346 21 1 -0.000008212 0.000011838 0.000005960 22 1 0.000006976 -0.000015933 0.000023157 23 1 0.000012936 0.000012339 0.000018381 24 1 0.000010466 -0.000030076 -0.000005578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228351 RMS 0.000057882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255961 RMS 0.000054768 Search for a saddle point. Step number 27 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07508 0.00005 0.00411 0.00487 0.01139 Eigenvalues --- 0.01485 0.01687 0.02061 0.02188 0.02606 Eigenvalues --- 0.02749 0.02897 0.02900 0.03035 0.03297 Eigenvalues --- 0.03376 0.03549 0.04001 0.04253 0.05525 Eigenvalues --- 0.06129 0.07031 0.07449 0.07642 0.07803 Eigenvalues --- 0.08270 0.08949 0.09148 0.09837 0.10804 Eigenvalues --- 0.10894 0.11102 0.11275 0.11555 0.11831 Eigenvalues --- 0.12532 0.13139 0.15426 0.16032 0.18529 Eigenvalues --- 0.19336 0.21350 0.25076 0.25259 0.25333 Eigenvalues --- 0.25342 0.25416 0.25510 0.26632 0.26762 Eigenvalues --- 0.27172 0.27315 0.27431 0.27491 0.27758 Eigenvalues --- 0.29646 0.33499 0.35628 0.39293 0.40364 Eigenvalues --- 0.41425 0.44826 0.47152 0.48548 0.73578 Eigenvalues --- 0.75093 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 0.33571 0.30799 -0.28459 -0.22503 0.21708 D22 D24 A16 D23 D29 1 -0.18763 -0.18533 -0.17324 0.16699 -0.16578 RFO step: Lambda0=2.589123485D-07 Lambda=-1.30923409D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03988615 RMS(Int)= 0.00090305 Iteration 2 RMS(Cart)= 0.00119048 RMS(Int)= 0.00020105 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00020105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90176 -0.00009 0.00000 -0.00071 -0.00081 2.90095 R2 2.91309 0.00012 0.00000 0.00150 0.00134 2.91442 R3 2.09424 0.00000 0.00000 0.00039 0.00039 2.09463 R4 2.09432 0.00000 0.00000 -0.00068 -0.00068 2.09364 R5 2.84041 -0.00009 0.00000 -0.00063 -0.00058 2.83984 R6 2.09796 0.00000 0.00000 -0.00056 -0.00056 2.09739 R7 2.09793 0.00000 0.00000 -0.00043 -0.00043 2.09750 R8 2.62798 0.00009 0.00000 0.00116 0.00109 2.62906 R9 2.06956 0.00000 0.00000 0.00082 0.00082 2.07038 R10 2.84033 -0.00002 0.00000 0.00045 0.00048 2.84082 R11 2.62632 0.00014 0.00000 0.00299 0.00297 2.62928 R12 2.07104 0.00000 0.00000 -0.00105 -0.00105 2.06998 R13 2.90133 0.00002 0.00000 0.00034 0.00029 2.90162 R14 2.09776 0.00001 0.00000 -0.00048 -0.00048 2.09729 R15 2.09665 0.00001 0.00000 0.00104 0.00104 2.09770 R16 2.09446 0.00000 0.00000 -0.00010 -0.00010 2.09436 R17 2.09401 0.00001 0.00000 -0.00032 -0.00032 2.09369 R18 2.06248 0.00002 0.00000 -0.00086 -0.00086 2.06162 R19 2.66487 0.00010 0.00000 -0.00098 -0.00090 2.66397 R20 2.66521 0.00015 0.00000 -0.00100 -0.00091 2.66430 R21 2.06133 0.00001 0.00000 0.00044 0.00044 2.06177 R22 2.62060 0.00026 0.00000 0.00136 0.00152 2.62212 R23 2.06021 0.00001 0.00000 0.00024 0.00024 2.06044 R24 2.06048 0.00001 0.00000 0.00012 0.00012 2.06060 A1 2.02936 0.00012 0.00000 -0.00151 -0.00259 2.02677 A2 1.90044 -0.00007 0.00000 -0.00194 -0.00164 1.89880 A3 1.88781 -0.00002 0.00000 0.00363 0.00399 1.89180 A4 1.89623 0.00001 0.00000 0.00035 0.00065 1.89688 A5 1.89993 -0.00007 0.00000 0.00003 0.00038 1.90031 A6 1.84099 0.00001 0.00000 -0.00049 -0.00064 1.84035 A7 1.96847 -0.00009 0.00000 -0.00908 -0.00965 1.95881 A8 1.90525 0.00004 0.00000 0.00249 0.00277 1.90802 A9 1.91055 0.00001 0.00000 0.00282 0.00286 1.91341 A10 1.92121 0.00000 0.00000 0.00188 0.00208 1.92329 A11 1.91214 0.00006 0.00000 0.00224 0.00239 1.91453 A12 1.84191 -0.00001 0.00000 0.00031 0.00023 1.84214 A13 2.10721 0.00009 0.00000 0.00590 0.00622 2.11343 A14 2.01482 -0.00005 0.00000 -0.00094 -0.00110 2.01372 A15 2.06175 -0.00003 0.00000 -0.00537 -0.00544 2.05631 A16 2.11638 0.00017 0.00000 -0.00455 -0.00426 2.11211 A17 2.01265 -0.00010 0.00000 0.00106 0.00093 2.01358 A18 2.05464 -0.00005 0.00000 0.00389 0.00381 2.05845 A19 1.95649 -0.00002 0.00000 0.00451 0.00408 1.96056 A20 1.92047 -0.00001 0.00000 0.00211 0.00229 1.92276 A21 1.91843 0.00004 0.00000 -0.00432 -0.00425 1.91418 A22 1.90726 0.00002 0.00000 0.00114 0.00135 1.90861 A23 1.91470 -0.00002 0.00000 -0.00308 -0.00306 1.91164 A24 1.84307 0.00000 0.00000 -0.00066 -0.00072 1.84235 A25 2.02566 0.00005 0.00000 -0.00062 -0.00164 2.02401 A26 1.89922 0.00003 0.00000 -0.00076 -0.00051 1.89871 A27 1.89828 -0.00004 0.00000 0.00185 0.00222 1.90051 A28 1.89962 -0.00004 0.00000 -0.00032 0.00003 1.89965 A29 1.89226 -0.00001 0.00000 -0.00032 -0.00004 1.89222 A30 1.83991 0.00000 0.00000 0.00025 0.00010 1.84001 A31 2.09022 0.00004 0.00000 0.00302 0.00311 2.09334 A32 2.14394 -0.00008 0.00000 -0.00616 -0.00642 2.13753 A33 2.03861 0.00004 0.00000 0.00418 0.00430 2.04291 A34 2.13518 -0.00010 0.00000 0.00402 0.00378 2.13896 A35 2.09501 0.00005 0.00000 -0.00325 -0.00314 2.09187 A36 2.04390 0.00003 0.00000 -0.00182 -0.00172 2.04218 A37 2.11995 0.00005 0.00000 0.00131 0.00134 2.12129 A38 2.06843 -0.00001 0.00000 -0.00011 -0.00011 2.06832 A39 2.07370 -0.00004 0.00000 -0.00156 -0.00157 2.07213 A40 2.12004 0.00016 0.00000 0.00194 0.00196 2.12200 A41 2.06774 -0.00008 0.00000 0.00012 0.00009 2.06783 A42 2.07327 -0.00008 0.00000 -0.00138 -0.00137 2.07189 D1 -0.95957 -0.00007 0.00000 -0.06741 -0.06726 -1.02683 D2 -3.10099 -0.00004 0.00000 -0.06541 -0.06534 3.11686 D3 1.17405 -0.00005 0.00000 -0.06871 -0.06873 1.10532 D4 1.18849 -0.00002 0.00000 -0.06961 -0.06960 1.11890 D5 -0.95293 0.00001 0.00000 -0.06761 -0.06768 -1.02061 D6 -2.96108 0.00000 0.00000 -0.07091 -0.07107 -3.03214 D7 -3.10237 -0.00005 0.00000 -0.06928 -0.06912 3.11170 D8 1.03939 -0.00002 0.00000 -0.06728 -0.06719 0.97219 D9 -0.96876 -0.00004 0.00000 -0.07058 -0.07059 -1.03934 D10 -0.08772 0.00000 0.00000 0.09108 0.09102 0.00330 D11 2.06118 0.00000 0.00000 0.08960 0.08945 2.15063 D12 -2.22611 0.00000 0.00000 0.09047 0.09048 -2.13563 D13 -2.23797 -0.00001 0.00000 0.09446 0.09454 -2.14343 D14 -0.08907 -0.00001 0.00000 0.09298 0.09298 0.00390 D15 1.90683 -0.00001 0.00000 0.09385 0.09400 2.00083 D16 2.04874 0.00000 0.00000 0.09484 0.09476 2.14350 D17 -2.08555 0.00001 0.00000 0.09335 0.09319 -1.99235 D18 -0.08964 0.00000 0.00000 0.09423 0.09421 0.00457 D19 3.01638 -0.00003 0.00000 -0.00108 -0.00140 3.01498 D20 -0.59813 -0.00001 0.00000 -0.00355 -0.00372 -0.60185 D21 -1.13434 -0.00004 0.00000 -0.00284 -0.00303 -1.13736 D22 1.53434 -0.00002 0.00000 -0.00530 -0.00535 1.52899 D23 0.88366 -0.00002 0.00000 -0.00010 -0.00018 0.88348 D24 -2.73086 0.00000 0.00000 -0.00257 -0.00250 -2.73335 D25 0.31245 0.00005 0.00000 -0.00608 -0.00607 0.30637 D26 -2.66958 0.00004 0.00000 -0.01435 -0.01428 -2.68386 D27 -2.34392 0.00004 0.00000 -0.00481 -0.00494 -2.34886 D28 0.95724 0.00003 0.00000 -0.01309 -0.01314 0.94410 D29 -2.99760 0.00002 0.00000 -0.01821 -0.01792 -3.01552 D30 1.15932 0.00001 0.00000 -0.02422 -0.02408 1.13524 D31 -0.86328 0.00000 0.00000 -0.02213 -0.02206 -0.88535 D32 0.61928 0.00000 0.00000 -0.02026 -0.02011 0.59917 D33 -1.50699 -0.00001 0.00000 -0.02627 -0.02627 -1.53325 D34 2.75360 -0.00002 0.00000 -0.02418 -0.02425 2.72935 D35 2.70320 -0.00007 0.00000 -0.02398 -0.02407 2.67912 D36 -0.28962 -0.00002 0.00000 -0.01529 -0.01535 -0.30497 D37 -0.92461 -0.00006 0.00000 -0.02270 -0.02265 -0.94727 D38 2.36575 -0.00001 0.00000 -0.01401 -0.01393 2.35182 D39 1.07295 0.00005 0.00000 -0.04809 -0.04829 1.02465 D40 -1.07574 0.00001 0.00000 -0.04638 -0.04644 -1.12219 D41 -3.06869 0.00003 0.00000 -0.04634 -0.04656 -3.11524 D42 -3.07643 0.00004 0.00000 -0.04159 -0.04167 -3.11810 D43 1.05806 0.00000 0.00000 -0.03988 -0.03981 1.01825 D44 -0.93488 0.00002 0.00000 -0.03984 -0.03993 -0.97481 D45 -1.06350 0.00004 0.00000 -0.04346 -0.04347 -1.10697 D46 3.07100 0.00000 0.00000 -0.04175 -0.04162 3.02938 D47 1.07805 0.00002 0.00000 -0.04171 -0.04173 1.03632 D48 0.68320 0.00005 0.00000 0.00440 0.00425 0.68745 D49 -2.68571 0.00004 0.00000 0.00765 0.00755 -2.67816 D50 -2.30323 0.00004 0.00000 -0.00358 -0.00367 -2.30690 D51 0.61104 0.00003 0.00000 -0.00034 -0.00037 0.61067 D52 -0.68775 0.00004 0.00000 0.00910 0.00918 -0.67857 D53 2.67575 0.00003 0.00000 0.01112 0.01113 2.68689 D54 2.30918 -0.00001 0.00000 0.00052 0.00055 2.30974 D55 -0.61050 -0.00002 0.00000 0.00254 0.00251 -0.60799 D56 -0.00951 -0.00002 0.00000 0.00288 0.00283 -0.00668 D57 -2.92308 -0.00001 0.00000 -0.00057 -0.00067 -2.92375 D58 2.90953 -0.00001 0.00000 0.00103 0.00105 2.91057 D59 -0.00405 0.00001 0.00000 -0.00242 -0.00245 -0.00650 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.180476 0.001800 NO RMS Displacement 0.039932 0.001200 NO Predicted change in Energy=-6.803582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277572 1.435370 0.377162 2 6 0 -2.565578 0.854485 -0.222999 3 6 0 -3.786076 1.249288 0.559851 4 6 0 -3.699091 3.337346 0.710929 5 6 0 -2.445789 3.735232 -0.017647 6 6 0 -1.211616 2.972428 0.484973 7 1 0 -5.200056 0.191388 -0.673951 8 1 0 -1.126578 1.001860 1.386068 9 1 0 -2.482231 -0.251234 -0.270990 10 6 0 -5.063814 0.950632 0.097528 11 6 0 -4.944574 3.804176 0.302620 12 1 0 -2.271979 4.826297 0.087734 13 1 0 -1.026260 3.248466 1.542208 14 6 0 -6.138432 3.095961 0.549441 15 6 0 -6.194932 1.712853 0.453729 16 1 0 -5.010346 4.672159 -0.355141 17 1 0 -7.072195 3.655550 0.610984 18 1 0 -7.171390 1.227540 0.449195 19 1 0 -3.567048 3.085041 1.768653 20 1 0 -3.641549 1.336947 1.642332 21 1 0 -2.671279 1.190817 -1.275470 22 1 0 -0.419454 1.081253 -0.227563 23 1 0 -0.325518 3.333505 -0.073563 24 1 0 -2.573858 3.557873 -1.105931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535116 0.000000 3 C 2.522022 1.502777 0.000000 4 C 3.097203 2.884731 2.095322 0.000000 5 C 2.609592 2.890541 2.882671 1.503297 0.000000 6 C 1.542245 2.611536 3.098816 2.524232 1.535474 7 H 4.247141 2.753820 2.154242 3.750712 4.536029 8 H 1.108431 2.163686 2.795852 3.539510 3.343958 9 H 2.171621 1.109894 2.154501 3.914437 3.994675 10 C 3.827375 2.520549 1.391241 2.816937 3.823784 11 C 4.366200 3.825778 2.817044 1.391357 2.520169 12 H 3.545561 3.994753 3.912847 2.154528 1.109836 13 H 2.169748 3.349120 3.546593 2.800527 2.164521 14 C 5.139572 4.287909 2.990633 2.456569 3.790233 15 C 4.925778 3.790378 2.455349 2.989038 4.285824 16 H 4.994664 4.535305 3.748612 2.153513 2.751125 17 H 6.209793 5.371321 4.073241 3.389554 4.669600 18 H 5.897921 4.669531 3.387192 4.071443 5.370081 19 H 3.146325 3.153570 2.208883 1.095387 2.206997 20 H 2.683044 2.206795 1.095599 2.207355 3.152323 21 H 2.175643 1.109949 2.148161 3.099962 2.847282 22 H 1.107907 2.158076 3.461560 4.089834 3.345699 23 H 2.170824 3.344510 4.089088 3.463587 2.158717 24 H 2.895677 2.843932 3.094167 2.148432 1.110054 6 7 8 9 10 6 C 0.000000 7 H 4.998494 0.000000 8 H 2.168488 4.636137 0.000000 9 H 3.546539 2.782959 2.480702 0.000000 10 C 4.367746 1.090960 4.143041 2.871386 0.000000 11 C 3.828842 3.751160 4.858387 4.778965 2.863389 12 H 2.172326 5.534996 4.198086 5.094527 4.776528 13 H 1.108287 5.628291 2.254258 4.201838 4.865078 14 C 4.928785 3.288432 5.495806 5.024403 2.441611 15 C 5.140130 2.139228 5.202209 4.262277 1.409712 16 H 4.245612 4.496103 5.620191 5.535182 3.749338 17 H 5.901603 4.142027 6.556919 6.091684 3.407905 18 H 6.210058 2.494239 6.121145 4.969271 2.154582 19 H 2.684878 4.123864 3.231394 4.058042 3.096558 20 H 3.149420 3.017684 2.550105 2.743563 2.135063 21 H 2.898951 2.784851 3.083114 1.767549 2.768942 22 H 2.170662 4.883162 1.763556 2.456106 4.657556 23 H 1.107931 5.830479 2.865098 4.188167 5.306488 24 H 2.174724 4.291474 3.851997 3.900618 3.800777 11 12 13 14 15 11 C 0.000000 12 H 2.869437 0.000000 13 H 4.147117 2.481302 0.000000 14 C 1.409888 4.261067 5.209908 0.000000 15 C 2.441282 5.021657 5.500733 1.387566 0.000000 16 H 1.091041 2.778227 4.636785 2.138982 3.288617 17 H 2.154983 4.968552 6.130761 1.090340 2.137379 18 H 3.408701 6.089822 6.560598 2.137299 1.090422 19 H 2.136348 2.744933 2.556088 2.845806 3.243100 20 H 3.095144 4.058085 3.240935 3.243912 2.841451 21 H 3.806295 3.903138 3.857372 4.356722 3.959644 22 H 5.307741 4.190062 2.863061 6.113059 5.849719 23 H 4.658189 2.458283 1.763233 5.851028 6.111839 24 H 2.768569 1.767729 3.082764 3.957247 4.353023 16 17 18 19 20 16 H 0.000000 17 H 2.493615 0.000000 18 H 4.145174 2.435415 0.000000 19 H 3.018700 3.735202 4.264101 0.000000 20 H 4.121545 4.267192 3.727643 1.754235 0.000000 21 H 4.293947 5.385321 4.819421 3.695561 3.078367 22 H 5.829852 7.182558 6.787344 4.231713 3.734137 23 H 4.880461 6.788960 7.181527 3.736711 4.233982 24 H 2.782408 4.815847 5.383881 3.077861 3.691263 21 22 23 24 21 H 0.000000 22 H 2.486127 0.000000 23 H 3.396806 2.259465 0.000000 24 H 2.375119 3.398034 2.484181 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381181 -0.770598 0.188063 2 6 0 1.135501 -1.445804 -0.402665 3 6 0 -0.122259 -1.047668 0.316965 4 6 0 -0.122695 1.047653 0.319336 5 6 0 1.134772 1.444736 -0.402470 6 6 0 2.382881 0.771645 0.186469 7 1 0 -1.456142 -2.248491 -0.874479 8 1 0 2.519439 -1.124742 1.229258 9 1 0 1.264039 -2.547702 -0.368564 10 6 0 -1.372948 -1.431393 -0.156410 11 6 0 -1.373139 1.431995 -0.154528 12 1 0 1.261964 2.546824 -0.371459 13 1 0 2.525877 1.129505 1.225598 14 6 0 -2.544712 0.693926 0.110906 15 6 0 -2.543435 -0.693637 0.113712 16 1 0 -1.453876 2.247611 -0.874682 17 1 0 -3.501355 1.217053 0.107099 18 1 0 -3.499307 -1.218336 0.118239 19 1 0 -0.011996 0.876774 1.395635 20 1 0 -0.013311 -0.877459 1.393764 21 1 0 1.047621 -1.189713 -1.479086 22 1 0 3.270136 -1.130654 -0.366534 23 1 0 3.270040 1.128802 -0.372905 24 1 0 1.045993 1.185406 -1.478149 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4205229 1.1033323 0.8101605 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7615073303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000749 0.000053 0.000879 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871727423568E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0025 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 0.000308404 0.000136614 0.000318565 2 6 -0.000068382 0.000183451 -0.000160579 3 6 -0.000514348 0.000513612 0.000000557 4 6 -0.000222744 -0.000531481 -0.000287294 5 6 -0.000049710 -0.000035311 -0.000060728 6 6 -0.000260113 -0.000156559 -0.000040530 7 1 0.000017166 0.000001890 0.000028330 8 1 0.000100544 -0.000049639 -0.000031920 9 1 -0.000006713 -0.000019355 0.000089645 10 6 0.000397236 0.000277988 0.000371671 11 6 0.000158642 -0.000557697 -0.000153498 12 1 0.000047725 -0.000007030 0.000102518 13 1 0.000044852 -0.000055597 -0.000020128 14 6 0.000427547 0.000049169 0.000147999 15 6 -0.000248537 0.000010246 -0.000061587 16 1 -0.000016929 0.000083780 0.000104753 17 1 0.000020109 0.000006647 0.000060013 18 1 -0.000013021 0.000023695 -0.000194924 19 1 -0.000102654 0.000026138 0.000011316 20 1 -0.000015791 0.000004774 -0.000012400 21 1 0.000061130 -0.000080619 -0.000041942 22 1 0.000002617 0.000047085 -0.000076257 23 1 -0.000058832 -0.000013843 -0.000086155 24 1 -0.000008196 0.000142043 -0.000007425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557697 RMS 0.000186155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569645 RMS 0.000178409 Search for a saddle point. Step number 28 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08098 -0.00015 0.00418 0.00549 0.01179 Eigenvalues --- 0.01486 0.01691 0.02075 0.02186 0.02607 Eigenvalues --- 0.02750 0.02898 0.02902 0.03036 0.03294 Eigenvalues --- 0.03375 0.03549 0.03994 0.04202 0.05549 Eigenvalues --- 0.06131 0.07032 0.07448 0.07646 0.07802 Eigenvalues --- 0.08271 0.08951 0.09149 0.09852 0.10811 Eigenvalues --- 0.10899 0.11105 0.11265 0.11557 0.11864 Eigenvalues --- 0.12532 0.13177 0.15420 0.15981 0.18660 Eigenvalues --- 0.19298 0.21315 0.25073 0.25262 0.25332 Eigenvalues --- 0.25343 0.25415 0.25513 0.26649 0.26752 Eigenvalues --- 0.27169 0.27301 0.27432 0.27488 0.27758 Eigenvalues --- 0.29638 0.33460 0.35623 0.39299 0.40325 Eigenvalues --- 0.41423 0.44829 0.47154 0.48581 0.73550 Eigenvalues --- 0.75059 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 0.33560 0.31484 -0.28680 -0.22659 0.22125 D22 D24 A16 D23 D21 1 -0.17463 -0.17219 -0.17168 0.17143 0.16900 RFO step: Lambda0=8.172910845D-06 Lambda=-1.63285014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08152606 RMS(Int)= 0.00363644 Iteration 2 RMS(Cart)= 0.00484107 RMS(Int)= 0.00079575 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00079571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90095 0.00002 0.00000 0.00118 0.00091 2.90186 R2 2.91442 -0.00057 0.00000 -0.00334 -0.00399 2.91043 R3 2.09463 0.00000 0.00000 -0.00080 -0.00080 2.09384 R4 2.09364 0.00003 0.00000 0.00119 0.00119 2.09483 R5 2.83984 0.00033 0.00000 0.00188 0.00199 2.84183 R6 2.09739 0.00001 0.00000 0.00095 0.00095 2.09834 R7 2.09750 0.00001 0.00000 -0.00125 -0.00125 2.09625 R8 2.62906 -0.00030 0.00000 -0.00759 -0.00774 2.62132 R9 2.07038 -0.00001 0.00000 0.00149 0.00149 2.07188 R10 2.84082 -0.00003 0.00000 -0.00132 -0.00109 2.83973 R11 2.62928 -0.00040 0.00000 -0.00739 -0.00758 2.62170 R12 2.06998 -0.00001 0.00000 -0.00090 -0.00090 2.06909 R13 2.90162 -0.00020 0.00000 -0.00255 -0.00285 2.89878 R14 2.09729 0.00001 0.00000 0.00263 0.00263 2.09992 R15 2.09770 -0.00001 0.00000 -0.00041 -0.00041 2.09728 R16 2.09436 -0.00003 0.00000 -0.00070 -0.00070 2.09366 R17 2.09369 -0.00001 0.00000 0.00244 0.00244 2.09612 R18 2.06162 -0.00002 0.00000 -0.00065 -0.00065 2.06096 R19 2.66397 -0.00024 0.00000 0.00467 0.00496 2.66893 R20 2.66430 -0.00048 0.00000 0.00161 0.00198 2.66629 R21 2.06177 0.00000 0.00000 0.00208 0.00208 2.06385 R22 2.62212 -0.00049 0.00000 -0.00322 -0.00258 2.61954 R23 2.06044 -0.00001 0.00000 0.00028 0.00028 2.06072 R24 2.06060 0.00000 0.00000 -0.00166 -0.00166 2.05893 A1 2.02677 -0.00055 0.00000 -0.00601 -0.00992 2.01685 A2 1.89880 0.00019 0.00000 0.00383 0.00507 1.90387 A3 1.89180 0.00016 0.00000 -0.00081 0.00032 1.89212 A4 1.89688 0.00012 0.00000 0.00728 0.00814 1.90502 A5 1.90031 0.00020 0.00000 -0.00236 -0.00087 1.89944 A6 1.84035 -0.00009 0.00000 -0.00161 -0.00218 1.83817 A7 1.95881 0.00025 0.00000 -0.00306 -0.00501 1.95380 A8 1.90802 -0.00016 0.00000 -0.00164 -0.00077 1.90725 A9 1.91341 -0.00002 0.00000 -0.00008 0.00014 1.91355 A10 1.92329 -0.00004 0.00000 -0.00498 -0.00405 1.91924 A11 1.91453 -0.00009 0.00000 0.00862 0.00888 1.92341 A12 1.84214 0.00003 0.00000 0.00141 0.00116 1.84330 A13 2.11343 -0.00048 0.00000 0.00736 0.00848 2.12191 A14 2.01372 0.00020 0.00000 -0.00226 -0.00269 2.01102 A15 2.05631 0.00018 0.00000 -0.00179 -0.00218 2.05413 A16 2.11211 -0.00048 0.00000 -0.00995 -0.00850 2.10362 A17 2.01358 0.00027 0.00000 0.00490 0.00425 2.01783 A18 2.05845 0.00009 0.00000 0.00801 0.00752 2.06598 A19 1.96056 0.00008 0.00000 0.01311 0.01077 1.97133 A20 1.92276 0.00008 0.00000 -0.00507 -0.00412 1.91864 A21 1.91418 -0.00012 0.00000 -0.00004 0.00043 1.91461 A22 1.90861 -0.00019 0.00000 -0.00939 -0.00832 1.90029 A23 1.91164 0.00014 0.00000 0.00192 0.00217 1.91380 A24 1.84235 0.00000 0.00000 -0.00148 -0.00179 1.84056 A25 2.02401 -0.00009 0.00000 0.01449 0.01027 2.03428 A26 1.89871 -0.00013 0.00000 -0.00356 -0.00253 1.89618 A27 1.90051 0.00015 0.00000 -0.00369 -0.00220 1.89831 A28 1.89965 0.00013 0.00000 0.00229 0.00355 1.90320 A29 1.89222 -0.00006 0.00000 -0.01260 -0.01130 1.88092 A30 1.84001 0.00001 0.00000 0.00205 0.00144 1.84145 A31 2.09334 -0.00014 0.00000 0.00330 0.00375 2.09709 A32 2.13753 0.00022 0.00000 -0.00462 -0.00553 2.13200 A33 2.04291 -0.00008 0.00000 0.00107 0.00149 2.04440 A34 2.13896 0.00024 0.00000 0.01237 0.01136 2.15031 A35 2.09187 -0.00013 0.00000 -0.00416 -0.00368 2.08819 A36 2.04218 -0.00010 0.00000 -0.00786 -0.00737 2.03481 A37 2.12129 -0.00026 0.00000 -0.00192 -0.00204 2.11925 A38 2.06832 0.00009 0.00000 -0.00315 -0.00312 2.06520 A39 2.07213 0.00017 0.00000 0.00279 0.00285 2.07498 A40 2.12200 -0.00054 0.00000 -0.00918 -0.00938 2.11262 A41 2.06783 0.00027 0.00000 0.00413 0.00422 2.07204 A42 2.07189 0.00027 0.00000 0.00684 0.00693 2.07883 D1 -1.02683 0.00009 0.00000 -0.10477 -0.10371 -1.13054 D2 3.11686 0.00008 0.00000 -0.09518 -0.09466 3.02219 D3 1.10532 0.00014 0.00000 -0.09590 -0.09570 1.00962 D4 1.11890 0.00001 0.00000 -0.09636 -0.09605 1.02285 D5 -1.02061 0.00000 0.00000 -0.08678 -0.08700 -1.10760 D6 -3.03214 0.00006 0.00000 -0.08750 -0.08803 -3.12018 D7 3.11170 0.00009 0.00000 -0.09670 -0.09582 3.01588 D8 0.97219 0.00008 0.00000 -0.08712 -0.08677 0.88543 D9 -1.03934 0.00014 0.00000 -0.08784 -0.08780 -1.12715 D10 0.00330 -0.00004 0.00000 0.17727 0.17721 0.18051 D11 2.15063 -0.00003 0.00000 0.18792 0.18739 2.33802 D12 -2.13563 -0.00001 0.00000 0.18650 0.18660 -1.94903 D13 -2.14343 0.00001 0.00000 0.17067 0.17116 -1.97227 D14 0.00390 0.00001 0.00000 0.18132 0.18133 0.18524 D15 2.00083 0.00003 0.00000 0.17990 0.18054 2.18137 D16 2.14350 -0.00006 0.00000 0.16997 0.16988 2.31338 D17 -1.99235 -0.00005 0.00000 0.18061 0.18005 -1.81230 D18 0.00457 -0.00003 0.00000 0.17920 0.17926 0.18384 D19 3.01498 0.00019 0.00000 -0.03018 -0.03127 2.98372 D20 -0.60185 0.00003 0.00000 -0.02348 -0.02394 -0.62578 D21 -1.13736 0.00013 0.00000 -0.03795 -0.03853 -1.17590 D22 1.52899 -0.00003 0.00000 -0.03124 -0.03120 1.49779 D23 0.88348 0.00010 0.00000 -0.03410 -0.03431 0.84917 D24 -2.73335 -0.00006 0.00000 -0.02740 -0.02698 -2.76033 D25 0.30637 -0.00015 0.00000 -0.04252 -0.04212 0.26426 D26 -2.68386 -0.00015 0.00000 -0.04064 -0.03992 -2.72378 D27 -2.34886 0.00001 0.00000 -0.04935 -0.04958 -2.39844 D28 0.94410 0.00001 0.00000 -0.04747 -0.04739 0.89671 D29 -3.01552 -0.00028 0.00000 -0.00219 -0.00114 -3.01666 D30 1.13524 -0.00015 0.00000 0.00442 0.00509 1.14033 D31 -0.88535 -0.00013 0.00000 0.00914 0.00936 -0.87598 D32 0.59917 -0.00005 0.00000 -0.01120 -0.01072 0.58845 D33 -1.53325 0.00008 0.00000 -0.00459 -0.00449 -1.53775 D34 2.72935 0.00010 0.00000 0.00013 -0.00022 2.72912 D35 2.67912 0.00029 0.00000 -0.01658 -0.01704 2.66208 D36 -0.30497 0.00013 0.00000 -0.01849 -0.01873 -0.32370 D37 -0.94727 0.00009 0.00000 -0.00832 -0.00821 -0.95548 D38 2.35182 -0.00007 0.00000 -0.01023 -0.00990 2.34192 D39 1.02465 -0.00017 0.00000 -0.13083 -0.13148 0.89317 D40 -1.12219 -0.00005 0.00000 -0.13842 -0.13853 -1.26072 D41 -3.11524 -0.00009 0.00000 -0.13542 -0.13614 3.03180 D42 -3.11810 -0.00015 0.00000 -0.13507 -0.13542 3.02966 D43 1.01825 -0.00003 0.00000 -0.14266 -0.14247 0.87577 D44 -0.97481 -0.00007 0.00000 -0.13967 -0.14008 -1.11489 D45 -1.10697 -0.00018 0.00000 -0.14101 -0.14099 -1.24796 D46 3.02938 -0.00005 0.00000 -0.14860 -0.14804 2.88134 D47 1.03632 -0.00010 0.00000 -0.14561 -0.14565 0.89068 D48 0.68745 -0.00012 0.00000 -0.00587 -0.00607 0.68138 D49 -2.67816 -0.00008 0.00000 0.00431 0.00415 -2.67401 D50 -2.30690 -0.00011 0.00000 -0.00424 -0.00415 -2.31105 D51 0.61067 -0.00007 0.00000 0.00593 0.00607 0.61675 D52 -0.67857 0.00000 0.00000 -0.02700 -0.02671 -0.70528 D53 2.68689 0.00001 0.00000 -0.01566 -0.01548 2.67141 D54 2.30974 0.00015 0.00000 -0.02489 -0.02482 2.28492 D55 -0.60799 0.00017 0.00000 -0.01355 -0.01359 -0.62158 D56 -0.00668 0.00018 0.00000 0.04783 0.04785 0.04117 D57 -2.92375 0.00014 0.00000 0.03798 0.03794 -2.88581 D58 2.91057 0.00015 0.00000 0.03572 0.03581 2.94639 D59 -0.00650 0.00012 0.00000 0.02587 0.02590 0.01940 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.367771 0.001800 NO RMS Displacement 0.081281 0.001200 NO Predicted change in Energy=-9.609187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295152 1.444061 0.445304 2 6 0 -2.554274 0.846284 -0.199158 3 6 0 -3.803625 1.234938 0.542176 4 6 0 -3.687567 3.316503 0.728236 5 6 0 -2.457721 3.738536 -0.025119 6 6 0 -1.198170 2.980809 0.413554 7 1 0 -5.183360 0.250504 -0.784744 8 1 0 -1.226081 1.097130 1.495330 9 1 0 -2.460394 -0.259700 -0.230209 10 6 0 -5.064835 0.962143 0.033156 11 6 0 -4.937766 3.791216 0.358944 12 1 0 -2.286716 4.828310 0.108975 13 1 0 -0.893002 3.337239 1.417204 14 6 0 -6.133801 3.079340 0.590201 15 6 0 -6.204428 1.706809 0.409320 16 1 0 -5.013839 4.685750 -0.262987 17 1 0 -7.059947 3.644835 0.698047 18 1 0 -7.182022 1.228206 0.360844 19 1 0 -3.527651 3.029642 1.772732 20 1 0 -3.697950 1.305227 1.631195 21 1 0 -2.620721 1.170118 -1.258040 22 1 0 -0.406318 1.018891 -0.062686 23 1 0 -0.373147 3.272264 -0.268179 24 1 0 -2.618730 3.596177 -1.113945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535596 0.000000 3 C 2.519038 1.503830 0.000000 4 C 3.051187 2.871653 2.093084 0.000000 5 C 2.614858 2.899091 2.898497 1.502723 0.000000 6 C 1.540133 2.602043 3.138950 2.531564 1.533967 7 H 4.249207 2.758615 2.152555 3.731870 4.491381 8 H 1.108010 2.167558 2.751586 3.401906 3.287206 9 H 2.171844 1.110396 2.152856 3.900487 4.003493 10 C 3.822646 2.523947 1.387144 2.814785 3.809041 11 C 4.334194 3.829508 2.802572 1.387345 2.510159 12 H 3.542521 4.002881 3.924410 2.152075 1.111229 13 H 2.165742 3.402544 3.695548 2.878316 2.165567 14 C 5.109565 4.292160 2.972179 2.461577 3.785065 15 C 4.916434 3.799259 2.450340 3.004565 4.284210 16 H 4.983860 4.560157 3.744464 2.148571 2.736336 17 H 6.175772 5.379401 4.054077 3.388460 4.659639 18 H 5.891432 4.677127 3.383267 4.087441 5.363743 19 H 3.043055 3.098849 2.193489 1.094913 2.208969 20 H 2.683104 2.206539 1.096389 2.204693 3.194140 21 H 2.175674 1.109285 2.155050 3.112944 2.853670 22 H 1.108535 2.159197 3.457489 4.083035 3.406778 23 H 2.168290 3.263044 4.071308 3.461240 2.149869 24 H 2.968960 2.898775 3.118038 2.148083 1.109835 6 7 8 9 10 6 C 0.000000 7 H 4.977170 0.000000 8 H 2.172386 4.644951 0.000000 9 H 3.536741 2.825307 2.518333 0.000000 10 C 4.378449 1.090614 4.110013 2.888836 0.000000 11 C 3.826790 3.728938 4.725048 4.784809 2.850604 12 H 2.165863 5.490499 4.119299 5.102259 4.761401 13 H 1.107919 5.725704 2.266083 4.255427 4.996085 14 C 4.939774 3.285745 5.369742 5.031518 2.436290 15 C 5.165821 2.142240 5.131770 4.277142 1.412338 16 H 4.233658 4.469046 5.506086 5.565845 3.735713 17 H 5.906124 4.152317 6.415641 6.104338 3.408723 18 H 6.235453 2.502584 6.064443 4.985678 2.158854 19 H 2.697449 4.123793 3.018075 3.996321 3.108635 20 H 3.246401 3.025829 2.484330 2.728620 2.130683 21 H 2.845431 2.763479 3.087295 1.768197 2.772027 22 H 2.168630 4.892026 1.762257 2.425301 4.659848 23 H 1.109220 5.704035 2.927229 4.102781 5.238263 24 H 2.174839 4.228384 3.872082 3.959021 3.773249 11 12 13 14 15 11 C 0.000000 12 H 2.857641 0.000000 13 H 4.205488 2.424292 0.000000 14 C 1.410939 4.253297 5.311913 0.000000 15 C 2.439615 5.018211 5.646714 1.386199 0.000000 16 H 1.092143 2.756062 4.650035 2.136071 3.277741 17 H 2.154083 4.952914 6.216351 1.090488 2.138042 18 H 3.406715 6.081792 6.716821 2.139641 1.089541 19 H 2.137105 2.746491 2.676265 2.862319 3.282364 20 H 3.055471 4.089113 3.470245 3.188184 2.817211 21 H 3.854022 3.919522 3.852058 4.404867 3.988869 22 H 5.328938 4.251710 2.793148 6.121746 5.857824 23 H 4.636630 2.495049 1.764932 5.827449 6.075647 24 H 2.754155 1.767461 3.074395 3.940426 4.329813 16 17 18 19 20 16 H 0.000000 17 H 2.488704 0.000000 18 H 4.128533 2.443093 0.000000 19 H 3.015891 3.743064 4.311963 0.000000 20 H 4.092361 4.200900 3.709243 1.738575 0.000000 21 H 4.367701 5.445845 4.840416 3.669595 3.086479 22 H 5.891963 7.193406 6.792154 4.141811 3.712959 23 H 4.851184 6.766513 7.136849 3.764980 4.304784 24 H 2.765474 4.796884 5.348450 3.078962 3.734830 21 22 23 24 21 H 0.000000 22 H 2.520976 0.000000 23 H 3.232712 2.262967 0.000000 24 H 2.430335 3.555603 2.421339 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357067 -0.767844 0.259056 2 6 0 1.137576 -1.458481 -0.368574 3 6 0 -0.144774 -1.057745 0.307069 4 6 0 -0.103635 1.034799 0.330955 5 6 0 1.132514 1.440127 -0.421254 6 6 0 2.403572 0.764203 0.108457 7 1 0 -1.452305 -2.191201 -0.973217 8 1 0 2.407571 -1.029030 1.334656 9 1 0 1.269170 -2.559477 -0.309660 10 6 0 -1.381077 -1.414096 -0.211330 11 6 0 -1.357890 1.434504 -0.107003 12 1 0 1.263140 2.542430 -0.369333 13 1 0 2.667798 1.208549 1.088368 14 6 0 -2.535632 0.700825 0.148706 15 6 0 -2.555197 -0.683281 0.075113 16 1 0 -1.445931 2.274461 -0.799459 17 1 0 -3.482846 1.239756 0.187460 18 1 0 -3.514482 -1.198634 0.039285 19 1 0 0.035781 0.836256 1.398653 20 1 0 -0.072743 -0.898904 1.389497 21 1 0 1.090718 -1.220905 -1.451106 22 1 0 3.273783 -1.199544 -0.190516 23 1 0 3.237597 1.030647 -0.572556 24 1 0 1.007604 1.207532 -1.499229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255566 1.1035600 0.8112693 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8595792539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000976 0.000069 0.002755 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872368260888E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0025 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 -0.000468920 -0.000472602 -0.000543204 2 6 -0.000092769 -0.000764635 0.000373946 3 6 0.001051406 -0.002343354 -0.000222907 4 6 0.000886255 0.001555667 0.000313812 5 6 -0.000303416 0.001100986 0.001034241 6 6 0.001783207 0.000065993 -0.000698471 7 1 -0.000071186 -0.000041861 -0.000025804 8 1 -0.000272389 0.000118564 0.000031508 9 1 -0.000125649 0.000126844 -0.000039077 10 6 -0.000497021 -0.000777309 -0.000999269 11 6 -0.000588971 0.002305594 0.000109410 12 1 -0.000201758 -0.000065700 -0.000283377 13 1 -0.000106874 -0.000014052 0.000157008 14 6 -0.001954478 -0.001288795 -0.000655912 15 6 0.000879285 0.001258010 0.000602539 16 1 -0.000149048 -0.000236907 -0.000299873 17 1 -0.000066335 -0.000084866 -0.000036533 18 1 0.000062068 -0.000011761 0.000343322 19 1 0.000362567 0.000118044 0.000080377 20 1 0.000015204 -0.000331626 0.000064053 21 1 -0.000277584 0.000022915 0.000104872 22 1 0.000027029 0.000201876 0.000195622 23 1 0.000246268 -0.000060438 0.000329877 24 1 -0.000136891 -0.000380587 0.000063838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343354 RMS 0.000697140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456674 RMS 0.000716458 Search for a saddle point. Step number 29 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 18 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08240 -0.00005 0.00477 0.00663 0.01172 Eigenvalues --- 0.01479 0.01698 0.02083 0.02188 0.02607 Eigenvalues --- 0.02750 0.02896 0.02904 0.03034 0.03294 Eigenvalues --- 0.03374 0.03545 0.03987 0.04207 0.05545 Eigenvalues --- 0.06131 0.07031 0.07449 0.07644 0.07802 Eigenvalues --- 0.08267 0.08942 0.09137 0.09868 0.10812 Eigenvalues --- 0.10893 0.11103 0.11271 0.11551 0.11833 Eigenvalues --- 0.12534 0.13197 0.15231 0.15846 0.18683 Eigenvalues --- 0.19195 0.21252 0.25056 0.25261 0.25331 Eigenvalues --- 0.25342 0.25412 0.25507 0.26648 0.26727 Eigenvalues --- 0.27159 0.27261 0.27419 0.27481 0.27755 Eigenvalues --- 0.29608 0.33388 0.35621 0.39252 0.40198 Eigenvalues --- 0.41416 0.44795 0.47136 0.48619 0.73543 Eigenvalues --- 0.75040 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33464 -0.31521 0.28762 0.22728 -0.22230 A16 D23 D22 D50 D21 1 0.17483 -0.17226 0.17223 0.17010 -0.17008 RFO step: Lambda0=1.339339804D-04 Lambda=-3.04977657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01278552 RMS(Int)= 0.00011342 Iteration 2 RMS(Cart)= 0.00014708 RMS(Int)= 0.00003059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90186 0.00075 0.00000 -0.00077 -0.00079 2.90107 R2 2.91043 0.00211 0.00000 0.00263 0.00263 2.91306 R3 2.09384 -0.00002 0.00000 0.00105 0.00105 2.09488 R4 2.09483 -0.00015 0.00000 -0.00148 -0.00148 2.09334 R5 2.84183 -0.00111 0.00000 -0.00213 -0.00212 2.83971 R6 2.09834 -0.00014 0.00000 -0.00104 -0.00104 2.09730 R7 2.09625 -0.00008 0.00000 -0.00065 -0.00065 2.09560 R8 2.62132 0.00033 0.00000 0.00521 0.00520 2.62652 R9 2.07188 0.00004 0.00000 0.00027 0.00027 2.07214 R10 2.83973 0.00006 0.00000 0.00125 0.00123 2.84097 R11 2.62170 0.00177 0.00000 0.01139 0.01140 2.63311 R12 2.06909 0.00010 0.00000 -0.00093 -0.00093 2.06815 R13 2.89878 0.00190 0.00000 0.00357 0.00358 2.90236 R14 2.09992 -0.00013 0.00000 -0.00225 -0.00225 2.09767 R15 2.09728 0.00001 0.00000 0.00181 0.00181 2.09910 R16 2.09366 0.00011 0.00000 0.00080 0.00080 2.09446 R17 2.09612 -0.00004 0.00000 -0.00197 -0.00197 2.09415 R18 2.06096 0.00005 0.00000 -0.00064 -0.00064 2.06032 R19 2.66893 0.00124 0.00000 -0.00438 -0.00437 2.66456 R20 2.66629 0.00209 0.00000 -0.00215 -0.00215 2.66414 R21 2.06385 -0.00001 0.00000 -0.00118 -0.00118 2.06267 R22 2.61954 0.00083 0.00000 0.00226 0.00226 2.62179 R23 2.06072 0.00001 0.00000 0.00010 0.00010 2.06083 R24 2.05893 -0.00007 0.00000 0.00146 0.00146 2.06039 A1 2.01685 0.00192 0.00000 0.00396 0.00385 2.02070 A2 1.90387 -0.00062 0.00000 -0.00546 -0.00544 1.89843 A3 1.89212 -0.00046 0.00000 0.00589 0.00593 1.89805 A4 1.90502 -0.00050 0.00000 -0.00418 -0.00414 1.90088 A5 1.89944 -0.00081 0.00000 -0.00149 -0.00150 1.89794 A6 1.83817 0.00034 0.00000 0.00115 0.00114 1.83931 A7 1.95380 -0.00068 0.00000 -0.00878 -0.00882 1.94498 A8 1.90725 0.00066 0.00000 0.00230 0.00233 1.90958 A9 1.91355 0.00000 0.00000 0.00524 0.00521 1.91876 A10 1.91924 0.00004 0.00000 0.00214 0.00214 1.92139 A11 1.92341 0.00013 0.00000 -0.00098 -0.00094 1.92247 A12 1.84330 -0.00010 0.00000 0.00072 0.00070 1.84400 A13 2.12191 0.00184 0.00000 0.00165 0.00162 2.12353 A14 2.01102 -0.00073 0.00000 -0.00064 -0.00068 2.01035 A15 2.05413 -0.00071 0.00000 -0.00627 -0.00627 2.04786 A16 2.10362 0.00224 0.00000 -0.00395 -0.00389 2.09972 A17 2.01783 -0.00129 0.00000 -0.00257 -0.00263 2.01520 A18 2.06598 -0.00048 0.00000 0.00127 0.00121 2.06718 A19 1.97133 0.00007 0.00000 0.00604 0.00597 1.97730 A20 1.91864 -0.00033 0.00000 0.00279 0.00276 1.92140 A21 1.91461 0.00012 0.00000 -0.00799 -0.00798 1.90663 A22 1.90029 0.00075 0.00000 0.00561 0.00559 1.90587 A23 1.91380 -0.00064 0.00000 -0.00774 -0.00772 1.90608 A24 1.84056 0.00003 0.00000 0.00101 0.00102 1.84159 A25 2.03428 0.00071 0.00000 -0.00518 -0.00526 2.02903 A26 1.89618 0.00005 0.00000 -0.00157 -0.00158 1.89460 A27 1.89831 -0.00059 0.00000 0.00372 0.00376 1.90206 A28 1.90320 -0.00049 0.00000 -0.00196 -0.00194 1.90125 A29 1.88092 0.00022 0.00000 0.00656 0.00657 1.88749 A30 1.84145 0.00005 0.00000 -0.00116 -0.00117 1.84028 A31 2.09709 0.00044 0.00000 0.00212 0.00210 2.09919 A32 2.13200 -0.00061 0.00000 -0.00496 -0.00500 2.12700 A33 2.04440 0.00016 0.00000 0.00435 0.00434 2.04874 A34 2.15031 -0.00127 0.00000 -0.00348 -0.00360 2.14672 A35 2.08819 0.00082 0.00000 -0.00038 -0.00035 2.08784 A36 2.03481 0.00038 0.00000 0.00236 0.00238 2.03719 A37 2.11925 0.00110 0.00000 0.00255 0.00250 2.12175 A38 2.06520 -0.00039 0.00000 0.00200 0.00203 2.06723 A39 2.07498 -0.00067 0.00000 -0.00333 -0.00332 2.07166 A40 2.11262 0.00246 0.00000 0.01035 0.01031 2.12293 A41 2.07204 -0.00115 0.00000 -0.00395 -0.00395 2.06810 A42 2.07883 -0.00131 0.00000 -0.00744 -0.00741 2.07142 D1 -1.13054 -0.00009 0.00000 -0.01842 -0.01841 -1.14895 D2 3.02219 -0.00015 0.00000 -0.01688 -0.01688 3.00531 D3 1.00962 -0.00039 0.00000 -0.02194 -0.02196 0.98766 D4 1.02285 0.00015 0.00000 -0.02544 -0.02545 0.99740 D5 -1.10760 0.00009 0.00000 -0.02391 -0.02392 -1.13152 D6 -3.12018 -0.00015 0.00000 -0.02897 -0.02899 3.13402 D7 3.01588 -0.00002 0.00000 -0.02381 -0.02382 2.99206 D8 0.88543 -0.00007 0.00000 -0.02228 -0.02229 0.86314 D9 -1.12715 -0.00032 0.00000 -0.02734 -0.02736 -1.15451 D10 0.18051 0.00027 0.00000 0.03075 0.03073 0.21124 D11 2.33802 0.00018 0.00000 0.02302 0.02301 2.36102 D12 -1.94903 -0.00005 0.00000 0.02277 0.02276 -1.92627 D13 -1.97227 0.00009 0.00000 0.03846 0.03845 -1.93382 D14 0.18524 0.00000 0.00000 0.03072 0.03073 0.21596 D15 2.18137 -0.00023 0.00000 0.03048 0.03049 2.21186 D16 2.31338 0.00039 0.00000 0.04012 0.04009 2.35347 D17 -1.81230 0.00029 0.00000 0.03238 0.03237 -1.77993 D18 0.18384 0.00007 0.00000 0.03214 0.03213 0.21596 D19 2.98372 -0.00099 0.00000 0.00346 0.00341 2.98713 D20 -0.62578 -0.00030 0.00000 -0.01025 -0.01028 -0.63607 D21 -1.17590 -0.00058 0.00000 0.00195 0.00192 -1.17398 D22 1.49779 0.00010 0.00000 -0.01176 -0.01178 1.48601 D23 0.84917 -0.00061 0.00000 0.00350 0.00347 0.85264 D24 -2.76033 0.00008 0.00000 -0.01021 -0.01022 -2.77055 D25 0.26426 0.00081 0.00000 0.01531 0.01530 0.27956 D26 -2.72378 0.00086 0.00000 0.00312 0.00315 -2.72063 D27 -2.39844 0.00009 0.00000 0.02785 0.02779 -2.37065 D28 0.89671 0.00013 0.00000 0.01565 0.01564 0.91235 D29 -3.01666 0.00142 0.00000 -0.00242 -0.00239 -3.01905 D30 1.14033 0.00065 0.00000 -0.01581 -0.01581 1.12453 D31 -0.87598 0.00073 0.00000 -0.01405 -0.01403 -0.89002 D32 0.58845 0.00053 0.00000 0.00911 0.00911 0.59756 D33 -1.53775 -0.00024 0.00000 -0.00429 -0.00431 -1.54206 D34 2.72912 -0.00016 0.00000 -0.00252 -0.00254 2.72659 D35 2.66208 -0.00095 0.00000 -0.01272 -0.01271 2.64936 D36 -0.32370 -0.00034 0.00000 -0.00115 -0.00117 -0.32487 D37 -0.95548 -0.00021 0.00000 -0.02560 -0.02559 -0.98107 D38 2.34192 0.00040 0.00000 -0.01403 -0.01404 2.32788 D39 0.89317 0.00023 0.00000 -0.01963 -0.01965 0.87352 D40 -1.26072 0.00004 0.00000 -0.01205 -0.01208 -1.27280 D41 3.03180 0.00012 0.00000 -0.01312 -0.01315 3.01865 D42 3.02966 0.00039 0.00000 -0.00796 -0.00795 3.02172 D43 0.87577 0.00021 0.00000 -0.00038 -0.00037 0.87540 D44 -1.11489 0.00028 0.00000 -0.00145 -0.00144 -1.11633 D45 -1.24796 0.00049 0.00000 -0.00786 -0.00786 -1.25582 D46 2.88134 0.00031 0.00000 -0.00029 -0.00029 2.88105 D47 0.89068 0.00038 0.00000 -0.00135 -0.00136 0.88932 D48 0.68138 0.00053 0.00000 0.00806 0.00799 0.68937 D49 -2.67401 0.00035 0.00000 0.00152 0.00145 -2.67256 D50 -2.31105 0.00055 0.00000 -0.00363 -0.00366 -2.31472 D51 0.61675 0.00036 0.00000 -0.01017 -0.01021 0.60654 D52 -0.70528 0.00024 0.00000 0.02977 0.02977 -0.67551 D53 2.67141 0.00016 0.00000 0.02427 0.02423 2.69563 D54 2.28492 -0.00031 0.00000 0.01832 0.01833 2.30324 D55 -0.62158 -0.00038 0.00000 0.01282 0.01278 -0.60879 D56 0.04117 -0.00029 0.00000 -0.02533 -0.02540 0.01577 D57 -2.88581 -0.00012 0.00000 -0.01920 -0.01927 -2.90508 D58 2.94639 -0.00018 0.00000 -0.01910 -0.01914 2.92724 D59 0.01940 -0.00001 0.00000 -0.01297 -0.01301 0.00639 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.055722 0.001800 NO RMS Displacement 0.012784 0.001200 NO Predicted change in Energy=-8.849340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300016 1.445341 0.448246 2 6 0 -2.551928 0.845188 -0.206971 3 6 0 -3.799615 1.231703 0.536005 4 6 0 -3.686980 3.314849 0.734984 5 6 0 -2.458414 3.740794 -0.019557 6 6 0 -1.191938 2.982451 0.404506 7 1 0 -5.189298 0.237541 -0.778852 8 1 0 -1.255568 1.111931 1.504550 9 1 0 -2.456082 -0.259953 -0.242053 10 6 0 -5.064757 0.958554 0.029433 11 6 0 -4.940579 3.800703 0.369001 12 1 0 -2.291258 4.830709 0.108248 13 1 0 -0.874951 3.342259 1.403746 14 6 0 -6.134835 3.082921 0.583658 15 6 0 -6.196889 1.707797 0.410328 16 1 0 -5.012409 4.700888 -0.244127 17 1 0 -7.066756 3.641433 0.677830 18 1 0 -7.175694 1.229360 0.367632 19 1 0 -3.522842 3.029847 1.778817 20 1 0 -3.695072 1.287851 1.626096 21 1 0 -2.619682 1.173352 -1.264077 22 1 0 -0.402532 1.011498 -0.034882 23 1 0 -0.372335 3.266661 -0.285084 24 1 0 -2.626785 3.591554 -1.107327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535179 0.000000 3 C 2.510247 1.502708 0.000000 4 C 3.045469 2.876604 2.095657 0.000000 5 C 2.613394 2.903171 2.898794 1.503375 0.000000 6 C 1.541526 2.606025 3.143627 2.538688 1.535863 7 H 4.253360 2.766226 2.156021 3.744127 4.506333 8 H 1.108565 2.163563 2.724812 3.369992 3.268128 9 H 2.172793 1.109844 2.153019 3.904986 4.006929 10 C 3.819116 2.526470 1.389896 2.819255 3.812648 11 C 4.336786 3.843497 2.815928 1.393380 2.513107 12 H 3.543851 4.006456 3.925681 2.153758 1.110041 13 H 2.166093 3.412041 3.709594 2.890589 2.166097 14 C 5.106415 4.297646 2.980357 2.463470 3.783217 15 C 4.904048 3.796168 2.447321 2.997943 4.277157 16 H 4.985963 4.574032 3.756956 2.153259 2.737718 17 H 6.175016 5.383821 4.062158 3.395999 4.661870 18 H 5.880199 4.675144 3.380275 4.081095 5.358166 19 H 3.036781 3.107855 2.203295 1.094419 2.207397 20 H 2.673655 2.205191 1.096531 2.214242 3.202253 21 H 2.178886 1.108942 2.153124 3.117913 2.857726 22 H 1.107750 2.162678 3.451750 4.084816 3.417008 23 H 2.171536 3.258873 4.069581 3.468390 2.155697 24 H 2.964178 2.891153 3.105635 2.143523 1.110795 6 7 8 9 10 6 C 0.000000 7 H 4.991368 0.000000 8 H 2.170943 4.631707 0.000000 9 H 3.539673 2.829509 2.524662 0.000000 10 C 4.385837 1.090273 4.087715 2.891997 0.000000 11 C 3.837070 3.751740 4.700880 4.799483 2.865055 12 H 2.170790 5.502979 4.105073 5.105362 4.763622 13 H 1.108342 5.746008 2.264817 4.264336 5.012511 14 C 4.947162 3.293427 5.342292 5.038831 2.442369 15 C 5.164718 2.142671 5.095981 4.276829 1.410024 16 H 4.239074 4.498742 5.482001 5.580748 3.752684 17 H 5.917976 4.151296 6.391537 6.109444 3.409730 18 H 6.235384 2.498780 6.029449 4.986432 2.154940 19 H 2.706306 4.137115 2.982307 4.005580 3.118990 20 H 3.260312 3.019874 2.448857 2.724110 2.129274 21 H 2.845253 2.777429 3.087049 1.767953 2.774472 22 H 2.168151 4.905674 1.762841 2.424165 4.662970 23 H 1.108178 5.711611 2.936963 4.096444 5.238807 24 H 2.171504 4.233648 3.853656 3.951195 3.764123 11 12 13 14 15 11 C 0.000000 12 H 2.854436 0.000000 13 H 4.220213 2.428935 0.000000 14 C 1.409800 4.248984 5.329745 0.000000 15 C 2.441369 5.009769 5.655207 1.387394 0.000000 16 H 1.091521 2.746941 4.656170 2.136091 3.284798 17 H 2.154384 4.954208 6.241387 1.090542 2.137096 18 H 3.406985 6.074102 6.725863 2.136760 1.090313 19 H 2.142843 2.747855 2.692510 2.872930 3.281936 20 H 3.073435 4.102000 3.496158 3.203341 2.813100 21 H 3.867361 3.920128 3.855584 4.406458 3.985683 22 H 5.341971 4.263114 2.779438 6.126392 5.853001 23 H 4.645630 2.506636 1.763657 5.830512 6.069520 24 H 2.752623 1.767967 3.071898 3.927410 4.312477 16 17 18 19 20 16 H 0.000000 17 H 2.488531 0.000000 18 H 4.135886 2.434376 0.000000 19 H 3.017198 3.761055 4.310049 0.000000 20 H 4.108762 4.219811 3.701605 1.757139 0.000000 21 H 4.382802 5.444161 4.839716 3.677156 3.085883 22 H 5.908159 7.199750 6.788608 4.135163 3.698114 23 H 4.856848 6.773693 7.131782 3.773786 4.313801 24 H 2.768924 4.785668 5.333670 3.073802 3.730937 21 22 23 24 21 H 0.000000 22 H 2.540250 0.000000 23 H 3.223498 2.269200 0.000000 24 H 2.423287 3.571292 2.421607 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351876 -0.764795 0.264151 2 6 0 1.140630 -1.460575 -0.372677 3 6 0 -0.140463 -1.061470 0.303821 4 6 0 -0.104815 1.033632 0.336300 5 6 0 1.129767 1.442222 -0.418018 6 6 0 2.408624 0.766796 0.098895 7 1 0 -1.456840 -2.207527 -0.961932 8 1 0 2.377160 -1.010775 1.344786 9 1 0 1.275127 -2.560761 -0.315632 10 6 0 -1.380384 -1.420098 -0.211729 11 6 0 -1.363181 1.442740 -0.100340 12 1 0 1.255850 2.544224 -0.374596 13 1 0 2.684153 1.216695 1.073625 14 6 0 -2.537932 0.701489 0.140580 15 6 0 -2.547965 -0.684440 0.077632 16 1 0 -1.447970 2.287767 -0.786021 17 1 0 -3.490711 1.231490 0.164916 18 1 0 -3.508222 -1.200031 0.048357 19 1 0 0.038746 0.839227 1.403704 20 1 0 -0.069421 -0.914510 1.388135 21 1 0 1.092264 -1.220733 -1.454291 22 1 0 3.277227 -1.202986 -0.158724 23 1 0 3.237616 1.024526 -0.589876 24 1 0 0.998073 1.200395 -1.494142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4162036 1.1040941 0.8104003 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7380513242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000027 -0.000391 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871926614230E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0025 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 0.000397447 0.000269011 0.000113561 2 6 0.000062192 0.000066520 0.000076534 3 6 -0.000094194 0.000660281 0.000076055 4 6 -0.000846598 -0.000030343 -0.000439329 5 6 -0.000084585 -0.000301480 -0.000399006 6 6 -0.000320140 -0.000086883 0.000319221 7 1 0.000014737 0.000012368 0.000024363 8 1 0.000140550 -0.000001674 -0.000003311 9 1 -0.000021367 -0.000026730 -0.000042187 10 6 -0.000187730 0.000463454 0.000364351 11 6 0.000785653 -0.001281792 0.000283608 12 1 0.000085605 -0.000008429 0.000044423 13 1 -0.000040714 -0.000085851 -0.000015552 14 6 0.000758086 0.000308782 0.000151345 15 6 -0.000506569 -0.000318733 -0.000425201 16 1 0.000046914 0.000077800 0.000158704 17 1 0.000036251 0.000015027 0.000036465 18 1 -0.000033999 -0.000006202 -0.000092157 19 1 -0.000195402 0.000020699 0.000000255 20 1 0.000022603 0.000132666 0.000018256 21 1 0.000092795 0.000043422 -0.000030990 22 1 -0.000019383 -0.000007248 -0.000105852 23 1 -0.000092139 -0.000023292 -0.000116572 24 1 -0.000000013 0.000108629 0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281792 RMS 0.000294537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325889 RMS 0.000275519 Search for a saddle point. Step number 30 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08746 -0.00090 0.00448 0.00578 0.01200 Eigenvalues --- 0.01486 0.01711 0.02134 0.02329 0.02616 Eigenvalues --- 0.02760 0.02898 0.02908 0.03039 0.03298 Eigenvalues --- 0.03374 0.03549 0.04005 0.04226 0.05557 Eigenvalues --- 0.06135 0.07033 0.07450 0.07645 0.07802 Eigenvalues --- 0.08268 0.08965 0.09154 0.09894 0.10811 Eigenvalues --- 0.10908 0.11106 0.11265 0.11557 0.11879 Eigenvalues --- 0.12665 0.13304 0.15257 0.15827 0.18813 Eigenvalues --- 0.19297 0.21332 0.25087 0.25268 0.25330 Eigenvalues --- 0.25342 0.25414 0.25516 0.26679 0.26724 Eigenvalues --- 0.27158 0.27262 0.27451 0.27481 0.27760 Eigenvalues --- 0.29663 0.33376 0.35654 0.39316 0.40330 Eigenvalues --- 0.41419 0.44809 0.47175 0.48713 0.73573 Eigenvalues --- 0.75139 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 0.33491 0.30940 -0.28700 -0.23466 0.21814 A16 D22 D24 D23 D50 1 -0.17862 -0.17428 -0.17194 0.16901 -0.16758 RFO step: Lambda0=1.232653824D-05 Lambda=-8.96176867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08029476 RMS(Int)= 0.00357150 Iteration 2 RMS(Cart)= 0.00479895 RMS(Int)= 0.00083971 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00083967 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90107 -0.00007 0.00000 -0.00064 -0.00092 2.90015 R2 2.91306 -0.00078 0.00000 0.00415 0.00345 2.91651 R3 2.09488 0.00000 0.00000 0.00005 0.00005 2.09493 R4 2.09334 0.00003 0.00000 0.00000 0.00000 2.09334 R5 2.83971 0.00047 0.00000 -0.00123 -0.00111 2.83860 R6 2.09730 0.00003 0.00000 0.00105 0.00105 2.09835 R7 2.09560 0.00004 0.00000 0.00051 0.00051 2.09611 R8 2.62652 0.00032 0.00000 0.00302 0.00285 2.62937 R9 2.07214 0.00003 0.00000 -0.00116 -0.00116 2.07098 R10 2.84097 -0.00001 0.00000 -0.00141 -0.00115 2.83982 R11 2.63311 -0.00133 0.00000 0.00435 0.00412 2.63723 R12 2.06815 -0.00003 0.00000 0.00167 0.00167 2.06982 R13 2.90236 -0.00032 0.00000 0.00047 0.00012 2.90248 R14 2.09767 0.00001 0.00000 0.00028 0.00028 2.09796 R15 2.09910 -0.00002 0.00000 -0.00131 -0.00131 2.09779 R16 2.09446 -0.00005 0.00000 -0.00036 -0.00036 2.09410 R17 2.09415 0.00000 0.00000 -0.00016 -0.00016 2.09400 R18 2.06032 -0.00003 0.00000 0.00129 0.00129 2.06161 R19 2.66456 -0.00045 0.00000 -0.00129 -0.00096 2.66360 R20 2.66414 -0.00073 0.00000 -0.00012 0.00029 2.66442 R21 2.06267 -0.00003 0.00000 -0.00181 -0.00181 2.06086 R22 2.62179 -0.00047 0.00000 -0.00260 -0.00190 2.61989 R23 2.06083 -0.00002 0.00000 -0.00049 -0.00049 2.06034 R24 2.06039 0.00004 0.00000 0.00077 0.00077 2.06117 A1 2.02070 -0.00075 0.00000 0.01441 0.01012 2.03082 A2 1.89843 0.00026 0.00000 -0.00450 -0.00309 1.89534 A3 1.89805 0.00022 0.00000 -0.00556 -0.00436 1.89369 A4 1.90088 0.00016 0.00000 -0.00423 -0.00325 1.89763 A5 1.89794 0.00028 0.00000 -0.00305 -0.00142 1.89653 A6 1.83931 -0.00012 0.00000 0.00191 0.00127 1.84058 A7 1.94498 0.00034 0.00000 0.01226 0.01026 1.95524 A8 1.90958 -0.00013 0.00000 -0.00465 -0.00369 1.90590 A9 1.91876 -0.00012 0.00000 -0.00065 -0.00048 1.91829 A10 1.92139 -0.00006 0.00000 -0.00373 -0.00278 1.91861 A11 1.92247 -0.00010 0.00000 -0.00262 -0.00234 1.92013 A12 1.84400 0.00004 0.00000 -0.00144 -0.00172 1.84227 A13 2.12353 -0.00051 0.00000 -0.00977 -0.00853 2.11500 A14 2.01035 0.00018 0.00000 0.00008 -0.00045 2.00990 A15 2.04786 0.00023 0.00000 0.00444 0.00401 2.05187 A16 2.09972 -0.00063 0.00000 0.00868 0.01008 2.10980 A17 2.01520 0.00047 0.00000 -0.00490 -0.00555 2.00965 A18 2.06718 0.00002 0.00000 -0.00663 -0.00705 2.06014 A19 1.97730 0.00011 0.00000 -0.00822 -0.01061 1.96668 A20 1.92140 0.00010 0.00000 -0.00470 -0.00380 1.91760 A21 1.90663 -0.00012 0.00000 0.00837 0.00893 1.91557 A22 1.90587 -0.00029 0.00000 0.00136 0.00243 1.90830 A23 1.90608 0.00019 0.00000 0.00270 0.00296 1.90904 A24 1.84159 0.00000 0.00000 0.00123 0.00092 1.84251 A25 2.02903 -0.00020 0.00000 -0.00202 -0.00643 2.02260 A26 1.89460 -0.00007 0.00000 0.00672 0.00789 1.90249 A27 1.90206 0.00017 0.00000 -0.00465 -0.00314 1.89893 A28 1.90125 0.00020 0.00000 -0.00133 -0.00006 1.90119 A29 1.88749 -0.00009 0.00000 0.00281 0.00422 1.89171 A30 1.84028 0.00003 0.00000 -0.00159 -0.00222 1.83806 A31 2.09919 -0.00021 0.00000 -0.00435 -0.00388 2.09530 A32 2.12700 0.00034 0.00000 0.00834 0.00732 2.13432 A33 2.04874 -0.00013 0.00000 -0.00556 -0.00511 2.04362 A34 2.14672 0.00067 0.00000 -0.01214 -0.01305 2.13366 A35 2.08784 -0.00039 0.00000 0.00656 0.00697 2.09481 A36 2.03719 -0.00025 0.00000 0.00665 0.00709 2.04429 A37 2.12175 -0.00032 0.00000 -0.00234 -0.00227 2.11948 A38 2.06723 0.00011 0.00000 0.00221 0.00213 2.06936 A39 2.07166 0.00019 0.00000 0.00221 0.00221 2.07386 A40 2.12293 -0.00099 0.00000 0.00352 0.00353 2.12646 A41 2.06810 0.00047 0.00000 -0.00283 -0.00281 2.06528 A42 2.07142 0.00052 0.00000 -0.00141 -0.00140 2.07001 D1 -1.14895 0.00010 0.00000 0.11307 0.11404 -1.03491 D2 3.00531 0.00003 0.00000 0.11286 0.11330 3.11862 D3 0.98766 0.00012 0.00000 0.11762 0.11774 1.10540 D4 0.99740 -0.00001 0.00000 0.11426 0.11455 1.11195 D5 -1.13152 -0.00008 0.00000 0.11404 0.11381 -1.01770 D6 3.13402 0.00000 0.00000 0.11880 0.11825 -3.03092 D7 2.99206 0.00010 0.00000 0.11122 0.11216 3.10421 D8 0.86314 0.00003 0.00000 0.11101 0.11142 0.97456 D9 -1.15451 0.00012 0.00000 0.11577 0.11585 -1.03866 D10 0.21124 -0.00013 0.00000 -0.18478 -0.18462 0.02662 D11 2.36102 -0.00008 0.00000 -0.18258 -0.18300 2.17802 D12 -1.92627 0.00000 0.00000 -0.18333 -0.18311 -2.10938 D13 -1.93382 -0.00007 0.00000 -0.18584 -0.18523 -2.11905 D14 0.21596 -0.00002 0.00000 -0.18364 -0.18361 0.03235 D15 2.21186 0.00006 0.00000 -0.18439 -0.18371 2.02814 D16 2.35347 -0.00017 0.00000 -0.18425 -0.18427 2.16920 D17 -1.77993 -0.00011 0.00000 -0.18205 -0.18265 -1.96258 D18 0.21596 -0.00004 0.00000 -0.18280 -0.18276 0.03320 D19 2.98713 0.00015 0.00000 0.03270 0.03153 3.01866 D20 -0.63607 0.00001 0.00000 0.02250 0.02198 -0.61409 D21 -1.17398 0.00018 0.00000 0.03248 0.03183 -1.14215 D22 1.48601 0.00004 0.00000 0.02227 0.02227 1.50829 D23 0.85264 0.00014 0.00000 0.02699 0.02675 0.87939 D24 -2.77055 0.00000 0.00000 0.01678 0.01719 -2.75336 D25 0.27956 -0.00023 0.00000 0.01801 0.01835 0.29791 D26 -2.72063 -0.00022 0.00000 0.03181 0.03239 -2.68825 D27 -2.37065 -0.00007 0.00000 0.02967 0.02940 -2.34125 D28 0.91235 -0.00006 0.00000 0.04347 0.04343 0.95578 D29 -3.01905 -0.00046 0.00000 0.00297 0.00416 -3.01489 D30 1.12453 -0.00023 0.00000 0.01053 0.01123 1.13576 D31 -0.89002 -0.00022 0.00000 0.00691 0.00716 -0.88286 D32 0.59756 -0.00016 0.00000 0.01124 0.01182 0.60938 D33 -1.54206 0.00006 0.00000 0.01880 0.01890 -1.52316 D34 2.72659 0.00007 0.00000 0.01518 0.01483 2.74141 D35 2.64936 0.00023 0.00000 0.04017 0.03974 2.68910 D36 -0.32487 0.00002 0.00000 0.03173 0.03155 -0.29332 D37 -0.98107 0.00004 0.00000 0.03229 0.03244 -0.94863 D38 2.32788 -0.00017 0.00000 0.02385 0.02425 2.35213 D39 0.87352 -0.00008 0.00000 0.12793 0.12719 1.00071 D40 -1.27280 0.00001 0.00000 0.12152 0.12143 -1.15137 D41 3.01865 -0.00008 0.00000 0.12260 0.12186 3.14051 D42 3.02172 -0.00010 0.00000 0.11714 0.11676 3.13848 D43 0.87540 -0.00001 0.00000 0.11074 0.11100 0.98640 D44 -1.11633 -0.00009 0.00000 0.11182 0.11143 -1.00490 D45 -1.25582 -0.00015 0.00000 0.12082 0.12082 -1.13500 D46 2.88105 -0.00006 0.00000 0.11442 0.11506 2.99611 D47 0.88932 -0.00014 0.00000 0.11549 0.11549 1.00481 D48 0.68937 -0.00025 0.00000 -0.00534 -0.00557 0.68380 D49 -2.67256 -0.00013 0.00000 -0.00929 -0.00937 -2.68193 D50 -2.31472 -0.00023 0.00000 0.00802 0.00801 -2.30671 D51 0.60654 -0.00011 0.00000 0.00408 0.00421 0.61075 D52 -0.67551 -0.00010 0.00000 -0.00513 -0.00472 -0.68024 D53 2.69563 -0.00007 0.00000 -0.01588 -0.01560 2.68003 D54 2.30324 0.00008 0.00000 0.00314 0.00330 2.30654 D55 -0.60879 0.00012 0.00000 -0.00761 -0.00758 -0.61637 D56 0.01577 0.00015 0.00000 -0.01968 -0.01956 -0.00379 D57 -2.90508 0.00003 0.00000 -0.01555 -0.01558 -2.92066 D58 2.92724 0.00010 0.00000 -0.00890 -0.00867 2.91857 D59 0.00639 -0.00001 0.00000 -0.00478 -0.00469 0.00170 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.351987 0.001800 NO RMS Displacement 0.080195 0.001200 NO Predicted change in Energy=-2.658315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281249 1.436148 0.381445 2 6 0 -2.565127 0.852920 -0.224188 3 6 0 -3.786625 1.251353 0.553990 4 6 0 -3.699921 3.331966 0.710208 5 6 0 -2.446103 3.738180 -0.011762 6 6 0 -1.206722 2.974660 0.478181 7 1 0 -5.201956 0.192266 -0.679591 8 1 0 -1.142549 1.008679 1.394857 9 1 0 -2.482634 -0.253879 -0.258571 10 6 0 -5.064428 0.950107 0.093037 11 6 0 -4.947372 3.805439 0.301208 12 1 0 -2.277578 4.828826 0.109119 13 1 0 -1.000334 3.260603 1.528725 14 6 0 -6.140045 3.095896 0.550296 15 6 0 -6.193543 1.714101 0.451019 16 1 0 -5.012962 4.673071 -0.356239 17 1 0 -7.073762 3.654338 0.621255 18 1 0 -7.170141 1.228407 0.445405 19 1 0 -3.566817 3.078406 1.767410 20 1 0 -3.643733 1.329205 1.637757 21 1 0 -2.665504 1.176658 -1.280346 22 1 0 -0.417721 1.076011 -0.211619 23 1 0 -0.328625 3.326637 -0.098821 24 1 0 -2.571761 3.575236 -1.102626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534695 0.000000 3 C 2.518100 1.502121 0.000000 4 C 3.090661 2.882104 2.088271 0.000000 5 C 2.609760 2.895517 2.881212 1.502767 0.000000 6 C 1.543350 2.615409 3.103455 2.529337 1.535928 7 H 4.247939 2.756216 2.155585 3.747715 4.540289 8 H 1.108590 2.160855 2.785155 3.522295 3.335867 9 H 2.170055 1.110401 2.150900 3.908786 3.999848 10 C 3.825162 2.521227 1.391405 2.813545 3.826220 11 C 4.365825 3.829948 2.816840 1.395561 2.521670 12 H 3.546420 4.000201 3.908126 2.150572 1.110191 13 H 2.173430 3.364256 3.570800 2.821849 2.165970 14 C 5.137234 4.290781 2.990140 2.456727 3.791259 15 C 4.920643 3.789847 2.453160 2.983759 4.284199 16 H 4.994750 4.539040 3.747075 2.158691 2.753443 17 H 6.207341 5.374989 4.072362 3.390374 4.671505 18 H 5.892902 4.668565 3.385336 4.066634 5.368845 19 H 3.137153 3.150021 2.204274 1.095301 2.203804 20 H 2.677889 2.203878 1.095916 2.207840 3.155692 21 H 2.178312 1.109212 2.151111 3.110897 2.866851 22 H 1.107748 2.159000 3.459251 4.088024 3.352823 23 H 2.170736 3.337204 4.085429 3.467015 2.158857 24 H 2.905785 2.860542 3.101726 2.149022 1.110102 6 7 8 9 10 6 C 0.000000 7 H 5.004403 0.000000 8 H 2.170137 4.631269 0.000000 9 H 3.548833 2.787655 2.474611 0.000000 10 C 4.373677 1.090958 4.132711 2.870344 0.000000 11 C 3.835880 3.752572 4.847124 4.781877 2.865303 12 H 2.172757 5.538208 4.187474 5.100112 4.776114 13 H 1.108152 5.651989 2.260378 4.212270 4.890445 14 C 4.935339 3.289939 5.481307 5.025128 2.443450 15 C 5.143747 2.139510 5.186617 4.259966 1.409517 16 H 4.250685 4.496430 5.610187 5.539579 3.750328 17 H 5.908011 4.145093 6.540433 6.093169 3.410177 18 H 6.213923 2.492580 6.105867 4.966435 2.153054 19 H 2.691268 4.122049 3.209306 4.047737 3.094514 20 H 3.160880 3.015094 2.533310 2.729536 2.132663 21 H 2.907451 2.786310 3.082907 1.767456 2.773508 22 H 2.168690 4.887629 1.763711 2.456558 4.658386 23 H 1.108094 5.823309 2.875148 4.181551 5.302126 24 H 2.173241 4.305969 3.855812 3.922052 3.812388 11 12 13 14 15 11 C 0.000000 12 H 2.865662 0.000000 13 H 4.169262 2.471023 0.000000 14 C 1.409953 4.256329 5.234604 0.000000 15 C 2.439073 5.015296 5.524721 1.386389 0.000000 16 H 1.090561 2.779054 4.652885 2.140001 3.286478 17 H 2.155643 4.964381 6.153459 1.090284 2.137355 18 H 3.406258 6.083854 6.585585 2.135326 1.090722 19 H 2.141087 2.734234 2.583990 2.846607 3.239429 20 H 3.101221 4.055917 3.275629 3.245819 2.838666 21 H 3.823444 3.926759 3.873822 4.371174 3.966552 22 H 5.313239 4.200663 2.853188 6.115999 5.848622 23 H 4.660697 2.469460 1.761947 5.852111 6.107361 24 H 2.768984 1.768152 3.080971 3.961637 4.358318 16 17 18 19 20 16 H 0.000000 17 H 2.498040 0.000000 18 H 4.142676 2.434206 0.000000 19 H 3.023934 3.734170 4.260767 0.000000 20 H 4.127014 4.266687 3.723899 1.755685 0.000000 21 H 4.311547 5.402567 4.824174 3.703758 3.081481 22 H 5.837465 7.186399 6.786022 4.224092 3.727124 23 H 4.880795 6.791374 7.176705 3.745707 4.242096 24 H 2.778812 4.821414 5.389722 3.078000 3.701821 21 22 23 24 21 H 0.000000 22 H 2.490951 0.000000 23 H 3.388128 2.255211 0.000000 24 H 2.406979 3.417589 2.470038 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377281 -0.770777 0.192844 2 6 0 1.135490 -1.448362 -0.402237 3 6 0 -0.122879 -1.045914 0.312542 4 6 0 -0.122482 1.042346 0.319153 5 6 0 1.134953 1.447150 -0.397297 6 6 0 2.388524 0.772473 0.179283 7 1 0 -1.458978 -2.248148 -0.877425 8 1 0 2.503032 -1.118443 1.237969 9 1 0 1.262320 -2.550433 -0.353803 10 6 0 -1.373888 -1.431865 -0.158654 11 6 0 -1.375092 1.433436 -0.155829 12 1 0 1.256952 2.549675 -0.351725 13 1 0 2.552803 1.141229 1.211286 14 6 0 -2.545760 0.694977 0.112835 15 6 0 -2.542074 -0.691406 0.113011 16 1 0 -1.455475 2.248281 -0.876170 17 1 0 -3.502344 1.218080 0.118426 18 1 0 -3.498281 -1.216122 0.117120 19 1 0 -0.010423 0.870900 1.395133 20 1 0 -0.014823 -0.884775 1.391148 21 1 0 1.053334 -1.205555 -1.481424 22 1 0 3.271207 -1.136561 -0.349562 23 1 0 3.268587 1.118116 -0.398551 24 1 0 1.047656 1.201412 -1.476333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198328 1.1030045 0.8096228 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7166800419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001180 -0.000056 -0.002180 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872053483283E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0025 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 0.000952012 0.000849052 0.000679765 2 6 0.000212452 -0.000189197 -0.000130426 3 6 0.000118043 0.001989146 0.000632139 4 6 -0.002232668 -0.001118254 -0.001292209 5 6 0.000309817 0.000230104 -0.000523028 6 6 -0.000949792 -0.000656955 -0.000393611 7 1 0.000062066 -0.000138189 0.000289015 8 1 0.000265635 0.000156856 0.000030507 9 1 0.000126675 -0.000038477 -0.000220866 10 6 -0.001300691 0.001219518 -0.000281615 11 6 0.001787714 -0.002458722 0.001211275 12 1 0.000299382 -0.000025794 -0.000058100 13 1 -0.000208290 -0.000431475 -0.000030228 14 6 0.001800524 0.002486654 0.000207176 15 6 -0.000468569 -0.002839019 -0.000357597 16 1 0.000178652 0.000205752 0.000548198 17 1 -0.000005182 -0.000005200 -0.000329522 18 1 -0.000097605 -0.000010370 -0.000189484 19 1 -0.000528231 0.000489968 0.000183089 20 1 -0.000036735 0.000065223 0.000216976 21 1 0.000041000 0.000262546 0.000030447 22 1 -0.000016842 -0.000169160 -0.000152964 23 1 -0.000157094 0.000055114 -0.000105896 24 1 -0.000152274 0.000070878 0.000036959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839019 RMS 0.000834464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158793 RMS 0.000635625 Search for a saddle point. Step number 31 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08202 0.00007 0.00355 0.00517 0.01241 Eigenvalues --- 0.01487 0.01808 0.02134 0.02321 0.02597 Eigenvalues --- 0.02762 0.02892 0.02906 0.03035 0.03310 Eigenvalues --- 0.03376 0.03567 0.04018 0.04265 0.05577 Eigenvalues --- 0.06098 0.07031 0.07451 0.07650 0.07807 Eigenvalues --- 0.08282 0.08985 0.09147 0.09925 0.10814 Eigenvalues --- 0.10906 0.11130 0.11263 0.11563 0.11887 Eigenvalues --- 0.12739 0.13318 0.15638 0.15982 0.18693 Eigenvalues --- 0.19270 0.21371 0.25115 0.25274 0.25332 Eigenvalues --- 0.25343 0.25419 0.25530 0.26681 0.26760 Eigenvalues --- 0.27164 0.27289 0.27455 0.27490 0.27763 Eigenvalues --- 0.29668 0.33453 0.35713 0.39362 0.40459 Eigenvalues --- 0.41480 0.45011 0.47370 0.48734 0.73569 Eigenvalues --- 0.75247 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 0.33922 0.31629 -0.28179 0.23094 -0.22785 D23 D21 A16 D30 D34 1 0.18448 0.18399 -0.16534 -0.16153 0.16132 RFO step: Lambda0=8.417291414D-05 Lambda=-1.75583961D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00575749 RMS(Int)= 0.00002659 Iteration 2 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90015 -0.00013 0.00000 0.00098 0.00098 2.90113 R2 2.91651 -0.00201 0.00000 -0.00333 -0.00333 2.91318 R3 2.09493 0.00000 0.00000 -0.00044 -0.00044 2.09449 R4 2.09334 0.00012 0.00000 0.00077 0.00077 2.09411 R5 2.83860 0.00121 0.00000 0.00168 0.00169 2.84028 R6 2.09835 0.00005 0.00000 -0.00043 -0.00043 2.09792 R7 2.09611 0.00004 0.00000 0.00113 0.00113 2.09724 R8 2.62937 0.00115 0.00000 -0.00134 -0.00134 2.62803 R9 2.07098 0.00021 0.00000 -0.00038 -0.00038 2.07060 R10 2.83982 0.00040 0.00000 0.00045 0.00044 2.84026 R11 2.63723 -0.00316 0.00000 -0.01093 -0.01094 2.62629 R12 2.06982 0.00000 0.00000 0.00061 0.00061 2.07043 R13 2.90248 -0.00082 0.00000 -0.00132 -0.00132 2.90116 R14 2.09796 0.00001 0.00000 0.00015 0.00015 2.09811 R15 2.09779 -0.00003 0.00000 -0.00044 -0.00044 2.09734 R16 2.09410 -0.00018 0.00000 0.00017 0.00017 2.09427 R17 2.09400 -0.00005 0.00000 0.00043 0.00043 2.09442 R18 2.06161 -0.00012 0.00000 0.00002 0.00002 2.06163 R19 2.66360 -0.00149 0.00000 0.00174 0.00174 2.66534 R20 2.66442 -0.00167 0.00000 0.00098 0.00098 2.66540 R21 2.06086 -0.00018 0.00000 0.00118 0.00118 2.06204 R22 2.61989 0.00082 0.00000 0.00204 0.00204 2.62194 R23 2.06034 -0.00002 0.00000 -0.00007 -0.00007 2.06027 R24 2.06117 0.00009 0.00000 -0.00102 -0.00102 2.06014 A1 2.03082 -0.00174 0.00000 -0.00441 -0.00441 2.02641 A2 1.89534 0.00073 0.00000 0.00437 0.00437 1.89970 A3 1.89369 0.00040 0.00000 -0.00243 -0.00242 1.89126 A4 1.89763 0.00034 0.00000 0.00078 0.00079 1.89842 A5 1.89653 0.00067 0.00000 0.00285 0.00283 1.89936 A6 1.84058 -0.00028 0.00000 -0.00088 -0.00088 1.83970 A7 1.95524 0.00077 0.00000 0.00569 0.00568 1.96092 A8 1.90590 -0.00034 0.00000 0.00108 0.00106 1.90696 A9 1.91829 -0.00025 0.00000 -0.00540 -0.00539 1.91290 A10 1.91861 -0.00003 0.00000 0.00195 0.00193 1.92054 A11 1.92013 -0.00032 0.00000 -0.00389 -0.00387 1.91626 A12 1.84227 0.00013 0.00000 0.00025 0.00025 1.84253 A13 2.11500 -0.00140 0.00000 -0.00144 -0.00147 2.11353 A14 2.00990 0.00060 0.00000 0.00356 0.00352 2.01341 A15 2.05187 0.00052 0.00000 0.00501 0.00497 2.05685 A16 2.10980 -0.00158 0.00000 0.00190 0.00189 2.11169 A17 2.00965 0.00119 0.00000 0.00387 0.00387 2.01352 A18 2.06014 -0.00002 0.00000 -0.00219 -0.00221 2.05793 A19 1.96668 0.00012 0.00000 -0.00298 -0.00298 1.96371 A20 1.91760 0.00032 0.00000 0.00259 0.00258 1.92018 A21 1.91557 -0.00029 0.00000 -0.00013 -0.00013 1.91543 A22 1.90830 -0.00052 0.00000 -0.00264 -0.00264 1.90566 A23 1.90904 0.00037 0.00000 0.00349 0.00349 1.91253 A24 1.84251 0.00000 0.00000 -0.00013 -0.00013 1.84238 A25 2.02260 0.00001 0.00000 0.00698 0.00698 2.02958 A26 1.90249 -0.00041 0.00000 -0.00492 -0.00492 1.89757 A27 1.89893 0.00025 0.00000 -0.00041 -0.00041 1.89852 A28 1.90119 0.00025 0.00000 -0.00119 -0.00118 1.90001 A29 1.89171 -0.00022 0.00000 -0.00314 -0.00314 1.88857 A30 1.83806 0.00013 0.00000 0.00236 0.00235 1.84041 A31 2.09530 -0.00034 0.00000 -0.00203 -0.00203 2.09327 A32 2.13432 0.00041 0.00000 0.00364 0.00364 2.13796 A33 2.04362 -0.00004 0.00000 -0.00154 -0.00154 2.04208 A34 2.13366 0.00127 0.00000 0.00641 0.00640 2.14006 A35 2.09481 -0.00086 0.00000 -0.00204 -0.00204 2.09277 A36 2.04429 -0.00036 0.00000 -0.00377 -0.00378 2.04051 A37 2.11948 -0.00067 0.00000 0.00058 0.00056 2.12004 A38 2.06936 0.00028 0.00000 -0.00143 -0.00144 2.06792 A39 2.07386 0.00036 0.00000 -0.00053 -0.00054 2.07333 A40 2.12646 -0.00210 0.00000 -0.00726 -0.00726 2.11920 A41 2.06528 0.00100 0.00000 0.00356 0.00356 2.06884 A42 2.07001 0.00110 0.00000 0.00378 0.00378 2.07380 D1 -1.03491 0.00015 0.00000 0.00342 0.00342 -1.03149 D2 3.11862 -0.00008 0.00000 -0.00358 -0.00358 3.11504 D3 1.10540 0.00009 0.00000 -0.00148 -0.00148 1.10392 D4 1.11195 -0.00006 0.00000 0.00480 0.00480 1.11675 D5 -1.01770 -0.00030 0.00000 -0.00220 -0.00220 -1.01991 D6 -3.03092 -0.00012 0.00000 -0.00010 -0.00011 -3.03103 D7 3.10421 0.00019 0.00000 0.00476 0.00476 3.10897 D8 0.97456 -0.00004 0.00000 -0.00223 -0.00224 0.97232 D9 -1.03866 0.00013 0.00000 -0.00013 -0.00014 -1.03880 D10 0.02662 -0.00006 0.00000 -0.00601 -0.00602 0.02060 D11 2.17802 -0.00004 0.00000 -0.00647 -0.00648 2.17154 D12 -2.10938 0.00003 0.00000 -0.00651 -0.00651 -2.11589 D13 -2.11905 -0.00004 0.00000 -0.00926 -0.00926 -2.12830 D14 0.03235 -0.00002 0.00000 -0.00972 -0.00972 0.02263 D15 2.02814 0.00005 0.00000 -0.00975 -0.00975 2.01839 D16 2.16920 -0.00024 0.00000 -0.01012 -0.01013 2.15907 D17 -1.96258 -0.00022 0.00000 -0.01058 -0.01059 -1.97317 D18 0.03320 -0.00015 0.00000 -0.01062 -0.01062 0.02258 D19 3.01866 0.00033 0.00000 -0.01026 -0.01027 3.00839 D20 -0.61409 -0.00010 0.00000 0.00655 0.00654 -0.60755 D21 -1.14215 0.00040 0.00000 -0.00369 -0.00369 -1.14584 D22 1.50829 -0.00003 0.00000 0.01312 0.01312 1.52141 D23 0.87939 0.00034 0.00000 -0.00451 -0.00451 0.87488 D24 -2.75336 -0.00008 0.00000 0.01230 0.01230 -2.74106 D25 0.29791 -0.00038 0.00000 -0.00299 -0.00299 0.29492 D26 -2.68825 -0.00054 0.00000 -0.00333 -0.00333 -2.69158 D27 -2.34125 0.00005 0.00000 -0.01974 -0.01975 -2.36100 D28 0.95578 -0.00010 0.00000 -0.02008 -0.02009 0.93569 D29 -3.01489 -0.00088 0.00000 0.00502 0.00503 -3.00986 D30 1.13576 -0.00051 0.00000 0.00860 0.00861 1.14437 D31 -0.88286 -0.00053 0.00000 0.00735 0.00736 -0.87550 D32 0.60938 -0.00004 0.00000 -0.00217 -0.00218 0.60720 D33 -1.52316 0.00032 0.00000 0.00141 0.00141 -1.52175 D34 2.74141 0.00031 0.00000 0.00016 0.00015 2.74157 D35 2.68910 0.00042 0.00000 -0.00396 -0.00396 2.68515 D36 -0.29332 0.00011 0.00000 -0.00812 -0.00811 -0.30144 D37 -0.94863 -0.00014 0.00000 0.00508 0.00508 -0.94355 D38 2.35213 -0.00045 0.00000 0.00092 0.00092 2.35305 D39 1.00071 -0.00028 0.00000 0.00330 0.00330 1.00400 D40 -1.15137 0.00005 0.00000 0.00571 0.00571 -1.14566 D41 3.14051 -0.00012 0.00000 0.00520 0.00519 -3.13748 D42 3.13848 -0.00017 0.00000 0.00268 0.00269 3.14117 D43 0.98640 0.00016 0.00000 0.00510 0.00510 0.99150 D44 -1.00490 -0.00001 0.00000 0.00459 0.00459 -1.00031 D45 -1.13500 -0.00025 0.00000 0.00300 0.00300 -1.13200 D46 2.99611 0.00007 0.00000 0.00541 0.00541 3.00152 D47 1.00481 -0.00010 0.00000 0.00490 0.00490 1.00970 D48 0.68380 -0.00038 0.00000 0.00294 0.00294 0.68673 D49 -2.68193 -0.00027 0.00000 0.00391 0.00391 -2.67801 D50 -2.30671 -0.00050 0.00000 0.00266 0.00266 -2.30405 D51 0.61075 -0.00039 0.00000 0.00364 0.00364 0.61439 D52 -0.68024 0.00008 0.00000 -0.00732 -0.00731 -0.68755 D53 2.68003 0.00015 0.00000 0.00005 0.00005 2.68009 D54 2.30654 0.00033 0.00000 -0.00316 -0.00316 2.30338 D55 -0.61637 0.00040 0.00000 0.00421 0.00421 -0.61216 D56 -0.00379 0.00008 0.00000 0.00650 0.00650 0.00271 D57 -2.92066 -0.00001 0.00000 0.00556 0.00556 -2.91511 D58 2.91857 0.00000 0.00000 -0.00099 -0.00099 2.91758 D59 0.00170 -0.00010 0.00000 -0.00194 -0.00194 -0.00024 Item Value Threshold Converged? Maximum Force 0.003159 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.025564 0.001800 NO RMS Displacement 0.005763 0.001200 NO Predicted change in Energy=-4.587279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277879 1.435286 0.382350 2 6 0 -2.564807 0.850826 -0.216904 3 6 0 -3.788774 1.248299 0.559606 4 6 0 -3.699381 3.334914 0.711323 5 6 0 -2.446997 3.738511 -0.015078 6 6 0 -1.210210 2.972572 0.475458 7 1 0 -5.197009 0.201081 -0.688871 8 1 0 -1.129021 1.009750 1.394879 9 1 0 -2.481327 -0.255537 -0.255314 10 6 0 -5.064236 0.952467 0.090874 11 6 0 -4.944035 3.800993 0.305024 12 1 0 -2.272530 4.828408 0.104874 13 1 0 -1.006657 3.256642 1.527155 14 6 0 -6.138878 3.093913 0.553645 15 6 0 -6.197884 1.711711 0.448265 16 1 0 -5.011819 4.669911 -0.351535 17 1 0 -7.070798 3.655591 0.622076 18 1 0 -7.174173 1.226704 0.437118 19 1 0 -3.567285 3.080169 1.768701 20 1 0 -3.649216 1.336501 1.642810 21 1 0 -2.666401 1.178699 -1.272297 22 1 0 -0.418562 1.075208 -0.217588 23 1 0 -0.332399 3.326608 -0.101154 24 1 0 -2.576939 3.576002 -1.105266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535214 0.000000 3 C 2.524079 1.503012 0.000000 4 C 3.095235 2.884363 2.094032 0.000000 5 C 2.613356 2.897126 2.886483 1.503002 0.000000 6 C 1.541589 2.610767 3.103094 2.526440 1.535230 7 H 4.246217 2.751983 2.153714 3.744908 4.531001 8 H 1.108357 2.164389 2.798011 3.532759 3.342331 9 H 2.171126 1.110173 2.152913 3.912720 4.001414 10 C 3.828129 2.520358 1.390694 2.814932 3.824031 11 C 4.363857 3.825783 2.813483 1.389774 2.518247 12 H 3.546773 4.001265 3.914455 2.152721 1.110271 13 H 2.168289 3.355223 3.565076 2.814688 2.164546 14 C 5.139036 4.289425 2.988196 2.456438 3.790638 15 C 4.928205 3.792469 2.455801 2.991071 4.288562 16 H 4.994366 4.537775 3.746124 2.152760 2.749367 17 H 6.208473 5.373504 4.070706 3.387809 4.668231 18 H 5.900236 4.670683 3.387683 4.073563 5.372136 19 H 3.141495 3.149216 2.206064 1.095625 2.206882 20 H 2.687333 2.206889 1.095713 2.205411 3.156513 21 H 2.175244 1.109809 2.149519 3.106615 2.860310 22 H 1.108155 2.157942 3.462993 4.090589 3.353914 23 H 2.169057 3.335647 4.086869 3.463633 2.156061 24 H 2.912596 2.866342 3.107820 2.148952 1.109866 6 7 8 9 10 6 C 0.000000 7 H 4.993135 0.000000 8 H 2.169009 4.641603 0.000000 9 H 3.545484 2.787723 2.480488 0.000000 10 C 4.368323 1.090968 4.146037 2.872375 0.000000 11 C 3.828417 3.743152 4.851098 4.778530 2.859093 12 H 2.170250 5.531253 4.189735 5.100964 4.776687 13 H 1.108239 5.639705 2.254106 4.205621 4.882220 14 C 4.930782 3.286250 5.490908 5.025028 2.440247 15 C 5.144648 2.139353 5.204056 4.263553 1.410439 16 H 4.244657 4.485368 5.614522 5.538293 3.744044 17 H 5.902077 4.142862 6.549993 6.093438 3.408130 18 H 6.214369 2.495782 6.124396 4.969839 2.155673 19 H 2.690699 4.121263 3.220483 4.050047 3.095656 20 H 3.160410 3.020195 2.553354 2.738873 2.135010 21 H 2.897089 2.774905 3.083165 1.767920 2.767494 22 H 2.169564 4.880549 1.763260 2.455057 4.657521 23 H 1.108321 5.811950 2.870637 4.180123 5.297519 24 H 2.175032 4.292813 3.864303 3.925844 3.807930 11 12 13 14 15 11 C 0.000000 12 H 2.869247 0.000000 13 H 4.158469 2.468960 0.000000 14 C 1.410470 4.261281 5.226270 0.000000 15 C 2.440851 5.023955 5.522649 1.387468 0.000000 16 H 1.091184 2.781571 4.644150 2.138547 3.285936 17 H 2.155177 4.966525 6.144277 1.090248 2.137957 18 H 3.408508 6.091696 6.583850 2.138196 1.090181 19 H 2.134802 2.738805 2.578042 2.844229 3.245964 20 H 3.088680 4.056344 3.268552 3.236231 2.839617 21 H 3.814706 3.920728 3.861285 4.365799 3.964317 22 H 5.308760 4.198534 2.854582 6.114898 5.852270 23 H 4.653731 2.462105 1.763777 5.847915 6.108492 24 H 2.764540 1.767943 3.081787 3.958763 4.358931 16 17 18 19 20 16 H 0.000000 17 H 2.493222 0.000000 18 H 4.141668 2.438112 0.000000 19 H 3.018171 3.731014 4.268265 0.000000 20 H 4.116517 4.257617 3.727072 1.750125 0.000000 21 H 4.305502 5.396513 4.821245 3.697952 3.080369 22 H 5.834195 7.184404 6.788952 4.228436 3.737176 23 H 4.874846 6.785080 7.176991 3.744540 4.243019 24 H 2.773696 4.815061 5.388201 3.079987 3.703655 21 22 23 24 21 H 0.000000 22 H 2.485136 0.000000 23 H 3.381221 2.256055 0.000000 24 H 2.404779 3.420604 2.471517 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380633 -0.771204 0.192957 2 6 0 1.135608 -1.449189 -0.396222 3 6 0 -0.125149 -1.048072 0.316969 4 6 0 -0.121831 1.045956 0.319772 5 6 0 1.134544 1.447933 -0.400611 6 6 0 2.385432 0.770289 0.176459 7 1 0 -1.454260 -2.238432 -0.889261 8 1 0 2.516315 -1.117133 1.237169 9 1 0 1.263341 -2.551116 -0.352349 10 6 0 -1.373817 -1.428645 -0.162636 11 6 0 -1.371324 1.430426 -0.151842 12 1 0 1.262708 2.549847 -0.355190 13 1 0 2.546872 1.136601 1.209874 14 6 0 -2.544390 0.694355 0.115631 15 6 0 -2.546236 -0.693095 0.108914 16 1 0 -1.453769 2.246899 -0.871049 17 1 0 -3.499148 1.220729 0.118678 18 1 0 -3.502085 -1.217353 0.107103 19 1 0 -0.010876 0.872745 1.395914 20 1 0 -0.020896 -0.877350 1.394268 21 1 0 1.052203 -1.201703 -1.474866 22 1 0 3.270548 -1.137465 -0.356508 23 1 0 3.265234 1.118147 -0.400879 24 1 0 1.043003 1.203055 -1.479248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4207666 1.1028446 0.8096687 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7326050460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000018 0.000079 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871658192329E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0025 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 -0.000137780 -0.000030927 0.000089969 2 6 -0.000069253 -0.000028755 -0.000084873 3 6 -0.000503697 -0.000248423 -0.000105302 4 6 0.000453165 0.000028603 0.000260860 5 6 -0.000061827 0.000004798 0.000021166 6 6 0.000244937 0.000084160 -0.000082118 7 1 -0.000013806 -0.000065866 0.000070030 8 1 -0.000021144 0.000016744 -0.000001405 9 1 0.000028879 0.000014476 -0.000016055 10 6 0.000542574 0.000095863 0.000107424 11 6 -0.000519729 0.000222164 -0.000154600 12 1 0.000016496 -0.000000917 -0.000058654 13 1 -0.000035816 -0.000004390 0.000024641 14 6 -0.000092426 -0.000655974 -0.000154163 15 6 0.000132145 0.000718600 0.000062881 16 1 0.000003875 0.000011036 -0.000008322 17 1 -0.000008351 -0.000026514 0.000037316 18 1 0.000013882 0.000026484 -0.000019235 19 1 0.000072893 -0.000061239 -0.000027931 20 1 0.000016148 -0.000093136 -0.000026536 21 1 -0.000028770 0.000006176 0.000011905 22 1 -0.000034693 0.000009001 -0.000019247 23 1 0.000039617 0.000026031 0.000055882 24 1 -0.000037317 -0.000047998 0.000016368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718600 RMS 0.000183743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607165 RMS 0.000105478 Search for a saddle point. Step number 32 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08679 -0.00027 0.00476 0.00526 0.01245 Eigenvalues --- 0.01434 0.01801 0.02134 0.02320 0.02597 Eigenvalues --- 0.02758 0.02894 0.02910 0.03023 0.03314 Eigenvalues --- 0.03375 0.03584 0.04039 0.04274 0.05559 Eigenvalues --- 0.06070 0.07029 0.07455 0.07652 0.07807 Eigenvalues --- 0.08287 0.08989 0.09128 0.09963 0.10817 Eigenvalues --- 0.10916 0.11142 0.11277 0.11558 0.11896 Eigenvalues --- 0.12786 0.13396 0.15748 0.16000 0.18860 Eigenvalues --- 0.19310 0.21424 0.25145 0.25287 0.25333 Eigenvalues --- 0.25344 0.25421 0.25551 0.26683 0.26774 Eigenvalues --- 0.27171 0.27287 0.27464 0.27491 0.27766 Eigenvalues --- 0.29694 0.33463 0.35784 0.39431 0.40519 Eigenvalues --- 0.41503 0.45134 0.47737 0.48823 0.73595 Eigenvalues --- 0.75247 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 -0.34359 -0.32015 0.26941 -0.23770 0.22119 D23 D21 D30 A16 D29 1 -0.18882 -0.18862 0.16980 0.16610 0.16233 RFO step: Lambda0=5.006510208D-07 Lambda=-2.71395411D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07839489 RMS(Int)= 0.00354163 Iteration 2 RMS(Cart)= 0.00459816 RMS(Int)= 0.00074084 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00074080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90113 0.00008 0.00000 0.00082 0.00056 2.90170 R2 2.91318 0.00016 0.00000 -0.00065 -0.00128 2.91190 R3 2.09449 -0.00001 0.00000 -0.00141 -0.00141 2.09308 R4 2.09411 -0.00002 0.00000 0.00154 0.00154 2.09565 R5 2.84028 -0.00008 0.00000 0.00070 0.00087 2.84115 R6 2.09792 -0.00001 0.00000 -0.00011 -0.00011 2.09781 R7 2.09724 -0.00001 0.00000 0.00109 0.00109 2.09833 R8 2.62803 -0.00061 0.00000 -0.00686 -0.00702 2.62101 R9 2.07060 -0.00003 0.00000 -0.00252 -0.00252 2.06807 R10 2.84026 -0.00004 0.00000 0.00084 0.00100 2.84126 R11 2.62629 0.00055 0.00000 0.00698 0.00680 2.63309 R12 2.07043 0.00000 0.00000 -0.00021 -0.00021 2.07022 R13 2.90116 0.00007 0.00000 -0.00032 -0.00062 2.90055 R14 2.09811 0.00000 0.00000 -0.00003 -0.00003 2.09807 R15 2.09734 0.00000 0.00000 -0.00173 -0.00173 2.09562 R16 2.09427 0.00002 0.00000 0.00094 0.00094 2.09521 R17 2.09442 0.00001 0.00000 -0.00107 -0.00107 2.09336 R18 2.06163 0.00000 0.00000 0.00181 0.00181 2.06344 R19 2.66534 0.00006 0.00000 -0.00082 -0.00048 2.66487 R20 2.66540 0.00003 0.00000 -0.00181 -0.00149 2.66391 R21 2.06204 0.00001 0.00000 -0.00169 -0.00169 2.06035 R22 2.62194 -0.00058 0.00000 -0.00639 -0.00576 2.61618 R23 2.06027 0.00000 0.00000 0.00052 0.00052 2.06079 R24 2.06014 -0.00002 0.00000 0.00100 0.00100 2.06114 A1 2.02641 0.00022 0.00000 0.00668 0.00272 2.02913 A2 1.89970 -0.00007 0.00000 0.00421 0.00548 1.90519 A3 1.89126 -0.00008 0.00000 -0.01159 -0.01047 1.88080 A4 1.89842 -0.00004 0.00000 -0.00088 0.00009 1.89851 A5 1.89936 -0.00009 0.00000 -0.00079 0.00059 1.89996 A6 1.83970 0.00005 0.00000 0.00199 0.00143 1.84113 A7 1.96092 -0.00005 0.00000 0.01215 0.01025 1.97117 A8 1.90696 0.00001 0.00000 -0.00515 -0.00427 1.90269 A9 1.91290 0.00002 0.00000 -0.00393 -0.00375 1.90914 A10 1.92054 0.00001 0.00000 0.00425 0.00504 1.92557 A11 1.91626 0.00002 0.00000 -0.00768 -0.00728 1.90898 A12 1.84253 -0.00001 0.00000 -0.00050 -0.00076 1.84177 A13 2.11353 0.00006 0.00000 -0.01543 -0.01426 2.09928 A14 2.01341 -0.00003 0.00000 0.00337 0.00285 2.01626 A15 2.05685 -0.00002 0.00000 0.01316 0.01283 2.06967 A16 2.11169 0.00008 0.00000 0.00333 0.00445 2.11614 A17 2.01352 -0.00008 0.00000 0.00057 0.00008 2.01360 A18 2.05793 0.00005 0.00000 -0.00272 -0.00306 2.05488 A19 1.96371 -0.00009 0.00000 -0.01350 -0.01546 1.94824 A20 1.92018 0.00005 0.00000 0.00142 0.00220 1.92238 A21 1.91543 0.00000 0.00000 0.00543 0.00584 1.92127 A22 1.90566 0.00005 0.00000 -0.00041 0.00049 1.90615 A23 1.91253 0.00001 0.00000 0.00739 0.00760 1.92013 A24 1.84238 -0.00001 0.00000 0.00063 0.00036 1.84274 A25 2.02958 -0.00012 0.00000 -0.00583 -0.00963 2.01995 A26 1.89757 0.00005 0.00000 0.00105 0.00194 1.89951 A27 1.89852 0.00003 0.00000 0.00111 0.00250 1.90102 A28 1.90001 0.00001 0.00000 -0.00390 -0.00282 1.89719 A29 1.88857 0.00006 0.00000 0.00786 0.00909 1.89766 A30 1.84041 -0.00003 0.00000 0.00027 -0.00028 1.84014 A31 2.09327 0.00002 0.00000 -0.00368 -0.00327 2.09000 A32 2.13796 -0.00003 0.00000 0.00946 0.00860 2.14656 A33 2.04208 0.00001 0.00000 -0.00598 -0.00556 2.03652 A34 2.14006 -0.00008 0.00000 -0.00870 -0.00955 2.13051 A35 2.09277 0.00003 0.00000 0.00180 0.00214 2.09491 A36 2.04051 0.00004 0.00000 0.00918 0.00953 2.05004 A37 2.12004 0.00006 0.00000 -0.00014 -0.00008 2.11996 A38 2.06792 0.00000 0.00000 0.00117 0.00112 2.06904 A39 2.07333 -0.00006 0.00000 0.00026 0.00025 2.07358 A40 2.11920 0.00022 0.00000 0.00311 0.00318 2.12237 A41 2.06884 -0.00009 0.00000 -0.00359 -0.00366 2.06518 A42 2.07380 -0.00013 0.00000 -0.00219 -0.00224 2.07156 D1 -1.03149 -0.00007 0.00000 0.11127 0.11194 -0.91955 D2 3.11504 -0.00005 0.00000 0.10129 0.10159 -3.06655 D3 1.10392 -0.00006 0.00000 0.10694 0.10692 1.21084 D4 1.11675 -0.00001 0.00000 0.11835 0.11853 1.23528 D5 -1.01991 0.00000 0.00000 0.10837 0.10818 -0.91172 D6 -3.03103 -0.00001 0.00000 0.11402 0.11351 -2.91752 D7 3.10897 -0.00003 0.00000 0.11681 0.11754 -3.05667 D8 0.97232 -0.00002 0.00000 0.10683 0.10719 1.07951 D9 -1.03880 -0.00003 0.00000 0.11248 0.11252 -0.92628 D10 0.02060 0.00003 0.00000 -0.17573 -0.17554 -0.15493 D11 2.17154 0.00000 0.00000 -0.18433 -0.18467 1.98687 D12 -2.11589 0.00001 0.00000 -0.18287 -0.18266 -2.29855 D13 -2.12830 0.00000 0.00000 -0.18546 -0.18492 -2.31322 D14 0.02263 -0.00004 0.00000 -0.19405 -0.19405 -0.17142 D15 2.01839 -0.00002 0.00000 -0.19259 -0.19203 1.82635 D16 2.15907 0.00001 0.00000 -0.18693 -0.18697 1.97211 D17 -1.97317 -0.00002 0.00000 -0.19552 -0.19611 -2.16928 D18 0.02258 -0.00001 0.00000 -0.19406 -0.19409 -0.17151 D19 3.00839 -0.00003 0.00000 0.01647 0.01539 3.02378 D20 -0.60755 0.00000 0.00000 0.02282 0.02229 -0.58526 D21 -1.14584 -0.00004 0.00000 0.02125 0.02067 -1.12517 D22 1.52141 -0.00002 0.00000 0.02761 0.02756 1.54897 D23 0.87488 -0.00004 0.00000 0.01865 0.01842 0.89330 D24 -2.74106 -0.00001 0.00000 0.02501 0.02531 -2.71574 D25 0.29492 0.00010 0.00000 0.03951 0.03970 0.33462 D26 -2.69158 0.00008 0.00000 0.04161 0.04198 -2.64959 D27 -2.36100 0.00008 0.00000 0.03580 0.03549 -2.32551 D28 0.93569 0.00006 0.00000 0.03790 0.03777 0.97346 D29 -3.00986 0.00010 0.00000 0.01906 0.02012 -2.98974 D30 1.14437 0.00007 0.00000 0.02787 0.02848 1.17285 D31 -0.87550 0.00005 0.00000 0.02315 0.02337 -0.85213 D32 0.60720 -0.00002 0.00000 0.01723 0.01773 0.62494 D33 -1.52175 -0.00005 0.00000 0.02604 0.02609 -1.49566 D34 2.74157 -0.00006 0.00000 0.02132 0.02098 2.76255 D35 2.68515 -0.00011 0.00000 0.02714 0.02667 2.71182 D36 -0.30144 -0.00006 0.00000 0.00854 0.00834 -0.29310 D37 -0.94355 -0.00003 0.00000 0.02993 0.02999 -0.91356 D38 2.35305 0.00002 0.00000 0.01133 0.01166 2.36471 D39 1.00400 -0.00001 0.00000 0.11406 0.11325 1.11726 D40 -1.14566 0.00000 0.00000 0.12009 0.11990 -1.02577 D41 -3.13748 -0.00001 0.00000 0.11768 0.11693 -3.02054 D42 3.14117 0.00002 0.00000 0.10645 0.10606 -3.03595 D43 0.99150 0.00003 0.00000 0.11248 0.11271 1.10421 D44 -1.00031 0.00003 0.00000 0.11006 0.10974 -0.89057 D45 -1.13200 0.00004 0.00000 0.11105 0.11099 -1.02101 D46 3.00152 0.00005 0.00000 0.11709 0.11763 3.11915 D47 1.00970 0.00004 0.00000 0.11467 0.11467 1.12437 D48 0.68673 0.00003 0.00000 -0.00906 -0.00936 0.67737 D49 -2.67801 0.00002 0.00000 -0.02313 -0.02326 -2.70128 D50 -2.30405 0.00001 0.00000 -0.00717 -0.00728 -2.31133 D51 0.61439 0.00000 0.00000 -0.02123 -0.02119 0.59320 D52 -0.68755 0.00004 0.00000 -0.00032 -0.00002 -0.68758 D53 2.68009 0.00002 0.00000 -0.00692 -0.00675 2.67334 D54 2.30338 -0.00001 0.00000 0.01719 0.01730 2.32068 D55 -0.61216 -0.00003 0.00000 0.01060 0.01057 -0.60159 D56 0.00271 0.00000 0.00000 -0.01685 -0.01682 -0.01410 D57 -2.91511 0.00001 0.00000 -0.00258 -0.00269 -2.91780 D58 2.91758 0.00003 0.00000 -0.01012 -0.00997 2.90762 D59 -0.00024 0.00003 0.00000 0.00416 0.00416 0.00392 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.345920 0.001800 NO RMS Displacement 0.078332 0.001200 NO Predicted change in Energy=-9.637147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264638 1.433560 0.316258 2 6 0 -2.580553 0.856055 -0.224715 3 6 0 -3.777655 1.264275 0.588142 4 6 0 -3.706730 3.351825 0.695367 5 6 0 -2.433950 3.738671 -0.005337 6 6 0 -1.229283 2.958016 0.538059 7 1 0 -5.198985 0.150247 -0.577060 8 1 0 -1.010496 0.928707 1.268801 9 1 0 -2.500628 -0.250462 -0.264582 10 6 0 -5.057005 0.945422 0.157677 11 6 0 -4.945843 3.801240 0.243578 12 1 0 -2.247792 4.826781 0.113089 13 1 0 -1.135682 3.159593 1.624291 14 6 0 -6.139712 3.102255 0.514310 15 6 0 -6.190886 1.719193 0.480506 16 1 0 -5.002524 4.645790 -0.443634 17 1 0 -7.074974 3.662019 0.548797 18 1 0 -7.166221 1.230991 0.485653 19 1 0 -3.604825 3.124517 1.762180 20 1 0 -3.600662 1.382443 1.661628 21 1 0 -2.721137 1.181992 -1.276838 22 1 0 -0.457045 1.155392 -0.391010 23 1 0 -0.305941 3.366041 0.081899 24 1 0 -2.534046 3.570668 -1.096909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535511 0.000000 3 C 2.533344 1.503474 0.000000 4 C 3.128463 2.888545 2.091505 0.000000 5 C 2.604660 2.894667 2.877568 1.503531 0.000000 6 C 1.540913 2.612660 3.060305 2.513479 1.534902 7 H 4.233674 2.734685 2.149171 3.754464 4.566079 8 H 1.107611 2.168167 2.869333 3.670151 3.397874 9 H 2.168173 1.110116 2.156934 3.918247 3.998104 10 C 3.826940 2.507394 1.386977 2.811251 3.835262 11 C 4.377495 3.806312 2.814175 1.393373 2.524971 12 H 3.538619 3.998938 3.906098 2.154772 1.110253 13 H 2.169509 3.288276 3.412602 2.740464 2.162526 14 C 5.156561 4.273077 2.993817 2.452442 3.795752 15 C 4.937255 3.778472 2.458093 2.980383 4.292890 16 H 4.986748 4.502884 3.741592 2.156560 2.759083 17 H 6.227368 5.354585 4.077137 3.385672 4.674617 18 H 5.907487 4.655486 3.390279 4.063249 5.378095 19 H 3.229009 3.184777 2.206522 1.095511 2.207317 20 H 2.696227 2.208166 1.094377 2.196219 3.113166 21 H 2.173162 1.110388 2.145029 3.093406 2.869808 22 H 1.108969 2.150939 3.463674 4.070010 3.275703 23 H 2.169910 3.401161 4.089804 3.455707 2.162148 24 H 2.859313 2.851668 3.115351 2.152982 1.108952 6 7 8 9 10 6 C 0.000000 7 H 4.988546 0.000000 8 H 2.167936 4.642914 0.000000 9 H 3.543287 2.745786 2.441761 0.000000 10 C 4.341277 1.091925 4.196321 2.853683 0.000000 11 C 3.822377 3.750638 4.978904 4.759579 2.859272 12 H 2.170310 5.572775 4.249889 5.097544 4.791515 13 H 1.108735 5.514757 2.262497 4.130302 4.736062 14 C 4.912605 3.284876 5.621604 5.009024 2.439544 15 C 5.114245 2.136330 5.299313 4.248847 1.410187 16 H 4.248488 4.501811 5.717117 5.501348 3.749302 17 H 5.887941 4.137564 6.690837 6.074022 3.406623 18 H 6.183251 2.483422 6.212700 4.952304 2.153581 19 H 2.677573 4.106054 3.434464 4.088704 3.071110 20 H 3.060764 3.014078 2.658787 2.754404 2.138643 21 H 2.945122 2.773791 3.077454 1.767826 2.751377 22 H 2.170017 4.850868 1.764275 2.483674 4.637324 23 H 1.107757 5.892150 2.801023 4.244501 5.332705 24 H 2.179650 4.367084 3.859760 3.910872 3.851133 11 12 13 14 15 11 C 0.000000 12 H 2.889332 0.000000 13 H 4.103097 2.509988 0.000000 14 C 1.409681 4.275747 5.125980 0.000000 15 C 2.437456 5.033894 5.379413 1.384422 0.000000 16 H 1.090292 2.816247 4.630072 2.143211 3.291080 17 H 2.155398 4.984797 6.056758 1.090523 2.135615 18 H 3.405122 6.104052 6.432993 2.134518 1.090708 19 H 2.135987 2.731070 2.473239 2.825479 3.210193 20 H 3.109817 4.011446 3.039043 3.274274 2.866655 21 H 3.757850 3.929432 3.852418 4.310716 3.926321 22 H 5.249049 4.115822 2.922124 6.074750 5.827035 23 H 4.663070 2.430128 1.763537 5.855719 6.124016 24 H 2.768904 1.767443 3.086962 3.976967 4.391888 16 17 18 19 20 16 H 0.000000 17 H 2.499554 0.000000 18 H 4.148012 2.433559 0.000000 19 H 3.022160 3.715259 4.230662 0.000000 20 H 4.128775 4.301826 3.757534 1.744979 0.000000 21 H 4.230467 5.332858 4.782002 3.713481 3.073813 22 H 5.731232 7.138865 6.766630 4.292109 3.761277 23 H 4.896104 6.791569 7.196172 3.710028 4.157570 24 H 2.770567 4.830809 5.425461 3.085451 3.679066 21 22 23 24 21 H 0.000000 22 H 2.431360 0.000000 23 H 3.528372 2.265710 0.000000 24 H 2.402738 3.262788 2.529014 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398515 -0.771148 0.119251 2 6 0 1.124990 -1.439207 -0.418918 3 6 0 -0.111794 -1.035386 0.334558 4 6 0 -0.133714 1.055880 0.311764 5 6 0 1.141235 1.455124 -0.377955 6 6 0 2.361895 0.764161 0.245332 7 1 0 -1.449303 -2.281717 -0.795338 8 1 0 2.646127 -1.204271 1.108137 9 1 0 1.253474 -2.541395 -0.386793 10 6 0 -1.363139 -1.437081 -0.108705 11 6 0 -1.377233 1.420694 -0.200155 12 1 0 1.276968 2.555702 -0.323492 13 1 0 2.414946 1.036505 1.318788 14 6 0 -2.547403 0.687156 0.082376 15 6 0 -2.538148 -0.696253 0.134515 16 1 0 -1.449992 2.217753 -0.940519 17 1 0 -3.506440 1.205642 0.056689 18 1 0 -3.491359 -1.226283 0.144583 19 1 0 -0.053391 0.899759 1.393114 20 1 0 0.028490 -0.843272 1.402769 21 1 0 1.001377 -1.185564 -1.492858 22 1 0 3.237645 -1.056166 -0.547411 23 1 0 3.279816 1.184035 -0.211015 24 1 0 1.080412 1.215636 -1.459029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233518 1.1049129 0.8115748 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8792392601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001422 -0.000076 -0.001559 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872407266524E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0025 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 0.000682372 -0.000130017 -0.001327747 2 6 0.000499535 -0.000213132 0.000589842 3 6 0.004722715 0.001256729 0.000561992 4 6 -0.002578042 0.000483725 -0.002214118 5 6 -0.000150824 0.000484233 0.000549027 6 6 -0.000090983 -0.000259540 0.000554105 7 1 0.000000066 0.000110167 -0.000176743 8 1 -0.000238828 0.000048489 0.000141340 9 1 -0.000321342 0.000002481 0.000071413 10 6 -0.005135039 -0.000882793 -0.000833267 11 6 0.002552163 -0.000326635 0.002023523 12 1 -0.000287996 -0.000026364 -0.000050789 13 1 0.000258698 0.000050646 -0.000038110 14 6 0.000200799 0.003214150 -0.000177566 15 6 -0.000140192 -0.003497621 -0.000579863 16 1 -0.000081649 -0.000187699 -0.000039490 17 1 0.000040925 0.000064452 -0.000174251 18 1 -0.000046938 -0.000143319 0.000396801 19 1 -0.000154479 0.000554971 0.000177344 20 1 -0.000052762 -0.000382918 0.000362524 21 1 -0.000007235 -0.000037350 -0.000027530 22 1 0.000270263 0.000096554 0.000320589 23 1 -0.000077069 -0.000106397 -0.000102899 24 1 0.000135843 -0.000172812 -0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.005135039 RMS 0.001195572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005078381 RMS 0.000653037 Search for a saddle point. Step number 33 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 20 22 23 26 27 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08311 0.00002 0.00384 0.00539 0.01162 Eigenvalues --- 0.01411 0.01827 0.02154 0.02228 0.02545 Eigenvalues --- 0.02747 0.02865 0.02910 0.03023 0.03325 Eigenvalues --- 0.03374 0.03585 0.04042 0.04273 0.05495 Eigenvalues --- 0.06025 0.07029 0.07460 0.07664 0.07808 Eigenvalues --- 0.08295 0.08958 0.09178 0.09959 0.10806 Eigenvalues --- 0.10922 0.11147 0.11259 0.11555 0.11930 Eigenvalues --- 0.12816 0.13347 0.15830 0.16132 0.18899 Eigenvalues --- 0.19434 0.21509 0.25177 0.25289 0.25334 Eigenvalues --- 0.25345 0.25431 0.25558 0.26695 0.26798 Eigenvalues --- 0.27179 0.27331 0.27480 0.27495 0.27768 Eigenvalues --- 0.29750 0.33542 0.35836 0.39549 0.40670 Eigenvalues --- 0.41667 0.45282 0.48428 0.48871 0.73642 Eigenvalues --- 0.75352 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33839 -0.31800 0.27137 0.22971 -0.21903 D24 D22 D30 D29 D21 1 0.18783 0.18555 0.18395 0.17219 -0.17147 RFO step: Lambda0=5.163162378D-06 Lambda=-1.62400479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00893627 RMS(Int)= 0.00004922 Iteration 2 RMS(Cart)= 0.00005812 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90170 0.00001 0.00000 -0.00001 -0.00001 2.90169 R2 2.91190 0.00034 0.00000 0.00108 0.00108 2.91298 R3 2.09308 0.00004 0.00000 0.00101 0.00101 2.09409 R4 2.09565 -0.00003 0.00000 -0.00105 -0.00105 2.09460 R5 2.84115 0.00003 0.00000 -0.00147 -0.00147 2.83968 R6 2.09781 -0.00003 0.00000 0.00014 0.00014 2.09796 R7 2.09833 0.00002 0.00000 0.00010 0.00010 2.09843 R8 2.62101 0.00508 0.00000 0.00924 0.00924 2.63025 R9 2.06807 0.00031 0.00000 0.00083 0.00083 2.06890 R10 2.84126 0.00010 0.00000 -0.00126 -0.00125 2.84001 R11 2.63309 -0.00277 0.00000 -0.00786 -0.00787 2.62523 R12 2.07022 0.00004 0.00000 0.00113 0.00113 2.07134 R13 2.90055 0.00089 0.00000 0.00117 0.00116 2.90171 R14 2.09807 -0.00008 0.00000 -0.00028 -0.00028 2.09780 R15 2.09562 0.00002 0.00000 0.00065 0.00065 2.09627 R16 2.09521 -0.00001 0.00000 -0.00049 -0.00049 2.09472 R17 2.09336 -0.00006 0.00000 0.00032 0.00032 2.09368 R18 2.06344 0.00004 0.00000 -0.00068 -0.00068 2.06276 R19 2.66487 -0.00032 0.00000 -0.00097 -0.00097 2.66390 R20 2.66391 0.00019 0.00000 0.00064 0.00064 2.66456 R21 2.06035 -0.00012 0.00000 0.00077 0.00077 2.06112 R22 2.61618 0.00349 0.00000 0.00669 0.00670 2.62287 R23 2.06079 -0.00001 0.00000 -0.00061 -0.00061 2.06017 R24 2.06114 0.00011 0.00000 -0.00039 -0.00039 2.06075 A1 2.02913 -0.00033 0.00000 0.00134 0.00130 2.03044 A2 1.90519 0.00002 0.00000 -0.00393 -0.00391 1.90128 A3 1.88080 0.00035 0.00000 0.00559 0.00559 1.88639 A4 1.89851 0.00000 0.00000 -0.00258 -0.00258 1.89593 A5 1.89996 0.00003 0.00000 -0.00044 -0.00044 1.89951 A6 1.84113 -0.00005 0.00000 -0.00001 -0.00001 1.84113 A7 1.97117 -0.00015 0.00000 0.00052 0.00051 1.97168 A8 1.90269 0.00047 0.00000 0.00276 0.00276 1.90545 A9 1.90914 -0.00015 0.00000 -0.00020 -0.00020 1.90895 A10 1.92557 -0.00017 0.00000 -0.00381 -0.00380 1.92178 A11 1.90898 0.00005 0.00000 0.00110 0.00109 1.91007 A12 1.84177 -0.00004 0.00000 -0.00042 -0.00042 1.84135 A13 2.09928 0.00071 0.00000 0.00666 0.00667 2.10594 A14 2.01626 -0.00027 0.00000 -0.00024 -0.00024 2.01602 A15 2.06967 -0.00039 0.00000 -0.00590 -0.00591 2.06377 A16 2.11614 0.00078 0.00000 0.00367 0.00368 2.11982 A17 2.01360 -0.00026 0.00000 -0.00237 -0.00238 2.01122 A18 2.05488 -0.00062 0.00000 -0.00173 -0.00174 2.05314 A19 1.94824 0.00083 0.00000 0.00511 0.00508 1.95332 A20 1.92238 -0.00054 0.00000 -0.00255 -0.00255 1.91984 A21 1.92127 -0.00005 0.00000 -0.00046 -0.00044 1.92083 A22 1.90615 0.00003 0.00000 0.00161 0.00162 1.90777 A23 1.92013 -0.00044 0.00000 -0.00459 -0.00458 1.91554 A24 1.84274 0.00013 0.00000 0.00058 0.00058 1.84332 A25 2.01995 0.00063 0.00000 0.00420 0.00416 2.02411 A26 1.89951 -0.00004 0.00000 0.00051 0.00050 1.90001 A27 1.90102 -0.00040 0.00000 -0.00270 -0.00269 1.89833 A28 1.89719 -0.00017 0.00000 0.00152 0.00151 1.89871 A29 1.89766 -0.00012 0.00000 -0.00302 -0.00299 1.89466 A30 1.84014 0.00006 0.00000 -0.00095 -0.00095 1.83918 A31 2.09000 -0.00001 0.00000 -0.00124 -0.00124 2.08876 A32 2.14656 0.00007 0.00000 0.00006 0.00005 2.14661 A33 2.03652 -0.00009 0.00000 0.00104 0.00104 2.03757 A34 2.13051 0.00018 0.00000 0.00277 0.00275 2.13326 A35 2.09491 0.00002 0.00000 0.00083 0.00082 2.09572 A36 2.05004 -0.00021 0.00000 -0.00460 -0.00461 2.04543 A37 2.11996 0.00032 0.00000 0.00132 0.00131 2.12128 A38 2.06904 -0.00021 0.00000 -0.00005 -0.00005 2.06899 A39 2.07358 -0.00010 0.00000 -0.00145 -0.00144 2.07214 A40 2.12237 -0.00030 0.00000 -0.00117 -0.00118 2.12119 A41 2.06518 0.00007 0.00000 0.00175 0.00175 2.06693 A42 2.07156 0.00024 0.00000 0.00042 0.00042 2.07198 D1 -0.91955 0.00021 0.00000 -0.00679 -0.00677 -0.92632 D2 -3.06655 0.00019 0.00000 -0.00427 -0.00426 -3.07081 D3 1.21084 0.00006 0.00000 -0.00518 -0.00517 1.20567 D4 1.23528 -0.00001 0.00000 -0.01248 -0.01246 1.22281 D5 -0.91172 -0.00003 0.00000 -0.00995 -0.00995 -0.92167 D6 -2.91752 -0.00016 0.00000 -0.01086 -0.01086 -2.92837 D7 -3.05667 0.00012 0.00000 -0.01155 -0.01154 -3.06821 D8 1.07951 0.00010 0.00000 -0.00902 -0.00902 1.07049 D9 -0.92628 -0.00003 0.00000 -0.00993 -0.00993 -0.93621 D10 -0.15493 -0.00013 0.00000 0.01542 0.01543 -0.13950 D11 1.98687 0.00006 0.00000 0.02083 0.02083 2.00770 D12 -2.29855 -0.00010 0.00000 0.01854 0.01855 -2.28000 D13 -2.31322 0.00008 0.00000 0.02179 0.02180 -2.29142 D14 -0.17142 0.00027 0.00000 0.02720 0.02720 -0.14422 D15 1.82635 0.00011 0.00000 0.02491 0.02492 1.85127 D16 1.97211 0.00013 0.00000 0.02341 0.02341 1.99552 D17 -2.16928 0.00032 0.00000 0.02881 0.02881 -2.14047 D18 -0.17151 0.00016 0.00000 0.02652 0.02653 -0.14498 D19 3.02378 -0.00038 0.00000 -0.00508 -0.00509 3.01869 D20 -0.58526 -0.00038 0.00000 -0.00562 -0.00561 -0.59088 D21 -1.12517 0.00000 0.00000 -0.00394 -0.00395 -1.12912 D22 1.54897 -0.00001 0.00000 -0.00448 -0.00447 1.54450 D23 0.89330 -0.00012 0.00000 -0.00597 -0.00597 0.88732 D24 -2.71574 -0.00012 0.00000 -0.00651 -0.00650 -2.72224 D25 0.33462 -0.00001 0.00000 -0.00657 -0.00656 0.32806 D26 -2.64959 0.00024 0.00000 -0.00554 -0.00553 -2.65513 D27 -2.32551 -0.00005 0.00000 -0.00763 -0.00763 -2.33313 D28 0.97346 0.00020 0.00000 -0.00660 -0.00660 0.96686 D29 -2.98974 -0.00017 0.00000 0.00101 0.00102 -2.98872 D30 1.17285 -0.00039 0.00000 -0.00271 -0.00270 1.17014 D31 -0.85213 -0.00020 0.00000 -0.00166 -0.00166 -0.85379 D32 0.62494 0.00027 0.00000 0.00256 0.00256 0.62750 D33 -1.49566 0.00004 0.00000 -0.00117 -0.00116 -1.49682 D34 2.76255 0.00023 0.00000 -0.00011 -0.00012 2.76243 D35 2.71182 0.00013 0.00000 -0.00090 -0.00091 2.71091 D36 -0.29310 0.00019 0.00000 0.00835 0.00835 -0.28475 D37 -0.91356 -0.00021 0.00000 -0.00260 -0.00260 -0.91616 D38 2.36471 -0.00015 0.00000 0.00665 0.00666 2.37136 D39 1.11726 0.00032 0.00000 -0.01310 -0.01311 1.10415 D40 -1.02577 0.00007 0.00000 -0.01796 -0.01797 -1.04373 D41 -3.02054 0.00015 0.00000 -0.01606 -0.01606 -3.03661 D42 -3.03595 0.00021 0.00000 -0.01184 -0.01184 -3.04779 D43 1.10421 -0.00005 0.00000 -0.01670 -0.01670 1.08751 D44 -0.89057 0.00004 0.00000 -0.01480 -0.01480 -0.90537 D45 -1.02101 0.00013 0.00000 -0.01279 -0.01278 -1.03380 D46 3.11915 -0.00012 0.00000 -0.01765 -0.01765 3.10150 D47 1.12437 -0.00004 0.00000 -0.01575 -0.01574 1.10863 D48 0.67737 -0.00013 0.00000 0.00723 0.00723 0.68461 D49 -2.70128 -0.00006 0.00000 0.01213 0.01214 -2.68914 D50 -2.31133 0.00012 0.00000 0.00842 0.00843 -2.30291 D51 0.59320 0.00018 0.00000 0.01332 0.01333 0.60653 D52 -0.68758 -0.00002 0.00000 0.00490 0.00490 -0.68268 D53 2.67334 -0.00009 0.00000 0.00602 0.00602 2.67936 D54 2.32068 -0.00006 0.00000 -0.00373 -0.00372 2.31696 D55 -0.60159 -0.00014 0.00000 -0.00261 -0.00260 -0.60419 D56 -0.01410 -0.00029 0.00000 -0.00760 -0.00759 -0.02169 D57 -2.91780 -0.00033 0.00000 -0.01269 -0.01268 -2.93048 D58 2.90762 -0.00023 0.00000 -0.00855 -0.00854 2.89907 D59 0.00392 -0.00027 0.00000 -0.01364 -0.01364 -0.00971 Item Value Threshold Converged? Maximum Force 0.005078 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.038416 0.001800 NO RMS Displacement 0.008933 0.001200 NO Predicted change in Energy=-7.941461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263542 1.433236 0.320166 2 6 0 -2.576285 0.852407 -0.224930 3 6 0 -3.776987 1.258345 0.582302 4 6 0 -3.708548 3.353884 0.695052 5 6 0 -2.435232 3.741958 -0.002569 6 6 0 -1.227158 2.959595 0.532483 7 1 0 -5.205470 0.155941 -0.591332 8 1 0 -1.021963 0.936368 1.280766 9 1 0 -2.497692 -0.254378 -0.262008 10 6 0 -5.062181 0.944307 0.149925 11 6 0 -4.945277 3.803143 0.249439 12 1 0 -2.251521 4.829869 0.120058 13 1 0 -1.118005 3.168244 1.615660 14 6 0 -6.140192 3.103880 0.516593 15 6 0 -6.193631 1.717412 0.480555 16 1 0 -5.004600 4.646249 -0.439967 17 1 0 -7.075179 3.663586 0.549135 18 1 0 -7.169089 1.230114 0.495178 19 1 0 -3.605464 3.123438 1.761691 20 1 0 -3.605537 1.372630 1.657553 21 1 0 -2.712759 1.175709 -1.278460 22 1 0 -0.447237 1.148914 -0.373654 23 1 0 -0.309084 3.363176 0.061570 24 1 0 -2.534578 3.577206 -1.095055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535508 0.000000 3 C 2.533122 1.502696 0.000000 4 C 3.131690 2.895819 2.099685 0.000000 5 C 2.609065 2.901525 2.882831 1.502867 0.000000 6 C 1.541484 2.614202 3.065674 2.517774 1.535518 7 H 4.242772 2.744437 2.152505 3.757978 4.569505 8 H 1.108147 2.165660 2.860363 3.661309 3.393467 9 H 2.170275 1.110192 2.153552 3.924499 4.005236 10 C 3.833757 2.515679 1.391867 2.817011 3.840699 11 C 4.379113 3.813658 2.819874 1.389209 2.523405 12 H 3.543058 4.005582 3.911073 2.152225 1.110106 13 H 2.170193 3.298097 3.433034 2.755520 2.164001 14 C 5.158620 4.280236 2.999176 2.450968 3.795181 15 C 4.940876 3.785648 2.461963 2.983234 4.296249 16 H 4.989667 4.509566 3.745658 2.153654 2.758751 17 H 6.229127 5.361152 4.082200 3.383994 4.673289 18 H 5.911631 4.664233 3.393338 4.065181 5.382055 19 H 3.227906 3.188017 2.213357 1.096107 2.205589 20 H 2.697632 2.207653 1.094816 2.205082 3.120791 21 H 2.173052 1.110439 2.145191 3.103351 2.879332 22 H 1.108412 2.154734 3.465986 4.079236 3.288421 23 H 2.168532 3.395032 4.089966 3.457996 2.160578 24 H 2.866181 2.860662 3.119972 2.152339 1.109297 6 7 8 9 10 6 C 0.000000 7 H 4.995037 0.000000 8 H 2.166905 4.649252 0.000000 9 H 3.546138 2.758419 2.444546 0.000000 10 C 4.349153 1.091565 4.195501 2.860618 0.000000 11 C 3.823099 3.751890 4.967335 4.766101 2.862955 12 H 2.171944 5.574719 4.244809 5.104522 4.795654 13 H 1.108476 5.536438 2.258904 4.140473 4.759285 14 C 4.915178 3.285049 5.610556 5.015170 2.441375 15 C 5.119723 2.136257 5.291173 4.254329 1.409676 16 H 4.249650 4.497346 5.708374 5.507486 3.749088 17 H 5.890266 4.135221 6.679404 6.079621 3.406760 18 H 6.188622 2.488001 6.204079 4.959737 2.154054 19 H 2.682188 4.111299 3.418924 4.090496 3.077081 20 H 3.072609 3.016223 2.647101 2.749398 2.139676 21 H 2.944278 2.779510 3.076640 1.767647 2.759278 22 H 2.169776 4.865610 1.764254 2.487179 4.649054 23 H 1.107925 5.889587 2.807852 4.240449 5.333917 24 H 2.177078 4.369492 3.860901 3.921271 3.856282 11 12 13 14 15 11 C 0.000000 12 H 2.885693 0.000000 13 H 4.113109 2.506528 0.000000 14 C 1.410022 4.272942 5.141445 0.000000 15 C 2.441736 5.035630 5.399569 1.387965 0.000000 16 H 1.090700 2.815455 4.638504 2.140905 3.292299 17 H 2.155407 4.981164 6.072130 1.090198 2.137621 18 H 3.409723 6.105852 6.451934 2.137777 1.090501 19 H 2.131666 2.727640 2.492144 2.824092 3.211982 20 H 3.112086 4.018675 3.068191 3.274675 2.863989 21 H 3.771209 3.939731 3.858674 4.322887 3.937517 22 H 5.259804 4.128998 2.912901 6.084749 5.837285 23 H 4.660810 2.434681 1.762824 5.854580 6.124702 24 H 2.769509 1.767989 3.085758 3.977676 4.396595 16 17 18 19 20 16 H 0.000000 17 H 2.496246 0.000000 18 H 4.150842 2.435882 0.000000 19 H 3.020568 3.714967 4.229440 0.000000 20 H 4.132015 4.302963 3.751044 1.753903 0.000000 21 H 4.242670 5.344188 4.796627 3.719286 3.075061 22 H 5.745025 7.148758 6.778256 4.293348 3.761743 23 H 4.893433 6.790288 7.197058 3.716720 4.168458 24 H 2.770019 4.829895 5.432898 3.084429 3.685643 21 22 23 24 21 H 0.000000 22 H 2.439668 0.000000 23 H 3.515444 2.260854 0.000000 24 H 2.415072 3.282379 2.517223 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399576 -0.771121 0.124760 2 6 0 1.129486 -1.443088 -0.416643 3 6 0 -0.110696 -1.041051 0.330625 4 6 0 -0.135364 1.058391 0.310354 5 6 0 1.140123 1.458141 -0.376625 6 6 0 2.364333 0.765682 0.239514 7 1 0 -1.455572 -2.277792 -0.807381 8 1 0 2.633868 -1.195225 1.121370 9 1 0 1.256439 -2.545404 -0.380467 10 6 0 -1.368007 -1.438696 -0.114730 11 6 0 -1.376561 1.423095 -0.195932 12 1 0 1.273413 2.558723 -0.319268 13 1 0 2.432576 1.046807 1.309575 14 6 0 -2.547783 0.689466 0.083691 15 6 0 -2.540741 -0.697520 0.135352 16 1 0 -1.451634 2.217615 -0.939390 17 1 0 -3.506424 1.207861 0.055337 18 1 0 -3.494454 -1.225940 0.155282 19 1 0 -0.053902 0.900419 1.391955 20 1 0 0.024031 -0.851731 1.400498 21 1 0 1.010317 -1.193199 -1.492017 22 1 0 3.247340 -1.061900 -0.527407 23 1 0 3.277733 1.179333 -0.231753 24 1 0 1.080070 1.220633 -1.458532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4159707 1.1033664 0.8096506 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6942560999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 0.000052 0.000022 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871743491967E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0025 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 0.000032391 0.000036193 -0.000166442 2 6 -0.000051501 0.000012932 -0.000084667 3 6 -0.000931766 0.000000676 -0.000177228 4 6 0.000248628 -0.000137180 0.000217014 5 6 0.000155183 -0.000025492 -0.000028984 6 6 -0.000155267 0.000004873 0.000228823 7 1 0.000069830 0.000098213 -0.000100547 8 1 -0.000043497 0.000024747 0.000027322 9 1 0.000032280 -0.000005194 0.000020557 10 6 0.001202826 -0.000012203 0.000424915 11 6 0.000001011 0.000136600 -0.000164953 12 1 0.000020567 0.000004970 -0.000054001 13 1 0.000020536 -0.000016908 -0.000002295 14 6 -0.000354314 -0.001155271 0.000067194 15 6 -0.000139501 0.001169994 -0.000117643 16 1 -0.000018294 -0.000026856 -0.000095299 17 1 0.000022035 0.000011629 0.000113992 18 1 0.000012915 0.000023965 0.000050117 19 1 -0.000029699 -0.000192279 -0.000050312 20 1 -0.000031047 0.000149067 -0.000082659 21 1 -0.000033660 -0.000008998 -0.000004417 22 1 0.000013818 -0.000050485 0.000038343 23 1 -0.000018678 0.000008993 -0.000067361 24 1 -0.000024797 -0.000051987 0.000008531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202826 RMS 0.000285150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209555 RMS 0.000167855 Search for a saddle point. Step number 34 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 20 22 23 26 27 28 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07946 -0.00296 0.00381 0.00556 0.01208 Eigenvalues --- 0.01481 0.01844 0.02146 0.02303 0.02546 Eigenvalues --- 0.02744 0.02869 0.02908 0.03025 0.03321 Eigenvalues --- 0.03374 0.03578 0.04034 0.04211 0.05445 Eigenvalues --- 0.06016 0.07027 0.07461 0.07670 0.07811 Eigenvalues --- 0.08296 0.08959 0.09185 0.09956 0.10835 Eigenvalues --- 0.10920 0.11169 0.11281 0.11556 0.11934 Eigenvalues --- 0.12837 0.13343 0.15804 0.16136 0.18789 Eigenvalues --- 0.19577 0.21493 0.25185 0.25288 0.25334 Eigenvalues --- 0.25346 0.25439 0.25555 0.26726 0.26796 Eigenvalues --- 0.27176 0.27330 0.27487 0.27519 0.27768 Eigenvalues --- 0.29743 0.33546 0.35854 0.39614 0.40667 Eigenvalues --- 0.41774 0.45457 0.48760 0.49731 0.73645 Eigenvalues --- 0.75336 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33435 -0.30975 0.27562 0.23359 -0.20814 D24 D22 D30 D29 D31 1 0.19749 0.19265 0.18455 0.17449 0.17107 RFO step: Lambda0=2.768665579D-08 Lambda=-2.96389172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07293222 RMS(Int)= 0.00328973 Iteration 2 RMS(Cart)= 0.00411033 RMS(Int)= 0.00064486 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00064485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90169 -0.00007 0.00000 -0.00124 -0.00131 2.90038 R2 2.91298 -0.00021 0.00000 -0.00290 -0.00342 2.90956 R3 2.09409 0.00000 0.00000 0.00162 0.00162 2.09572 R4 2.09460 0.00000 0.00000 -0.00006 -0.00006 2.09453 R5 2.83968 0.00004 0.00000 0.00334 0.00342 2.84310 R6 2.09796 0.00001 0.00000 0.00177 0.00177 2.09973 R7 2.09843 0.00001 0.00000 -0.00213 -0.00213 2.09630 R8 2.63025 -0.00105 0.00000 -0.02598 -0.02596 2.60429 R9 2.06890 -0.00007 0.00000 -0.00001 -0.00001 2.06889 R10 2.84001 0.00006 0.00000 -0.00065 -0.00044 2.83957 R11 2.62523 0.00029 0.00000 0.00260 0.00229 2.62752 R12 2.07134 -0.00001 0.00000 -0.00107 -0.00107 2.07027 R13 2.90171 -0.00022 0.00000 -0.00400 -0.00440 2.89731 R14 2.09780 0.00000 0.00000 0.00315 0.00315 2.10094 R15 2.09627 0.00000 0.00000 -0.00063 -0.00063 2.09563 R16 2.09472 0.00000 0.00000 -0.00138 -0.00138 2.09333 R17 2.09368 0.00002 0.00000 0.00467 0.00467 2.09835 R18 2.06276 -0.00001 0.00000 0.00041 0.00041 2.06317 R19 2.66390 0.00019 0.00000 0.00916 0.00945 2.67335 R20 2.66456 0.00017 0.00000 0.00634 0.00660 2.67116 R21 2.06112 0.00004 0.00000 0.00191 0.00191 2.06304 R22 2.62287 -0.00121 0.00000 -0.02698 -0.02646 2.59642 R23 2.06017 -0.00001 0.00000 0.00108 0.00108 2.06125 R24 2.06075 -0.00002 0.00000 -0.00055 -0.00055 2.06020 A1 2.03044 -0.00009 0.00000 0.01022 0.00715 2.03759 A2 1.90128 0.00003 0.00000 -0.00649 -0.00532 1.89595 A3 1.88639 0.00002 0.00000 0.00225 0.00295 1.88934 A4 1.89593 -0.00003 0.00000 -0.00298 -0.00233 1.89360 A5 1.89951 0.00010 0.00000 -0.00275 -0.00155 1.89796 A6 1.84113 -0.00001 0.00000 -0.00125 -0.00170 1.83943 A7 1.97168 0.00002 0.00000 -0.00235 -0.00346 1.96822 A8 1.90545 -0.00012 0.00000 -0.00961 -0.00912 1.89633 A9 1.90895 0.00011 0.00000 0.01020 0.01024 1.91919 A10 1.92178 0.00004 0.00000 -0.00705 -0.00650 1.91528 A11 1.91007 -0.00006 0.00000 0.00631 0.00632 1.91639 A12 1.84135 0.00001 0.00000 0.00297 0.00288 1.84423 A13 2.10594 -0.00034 0.00000 -0.00421 -0.00350 2.10245 A14 2.01602 0.00016 0.00000 0.00195 0.00169 2.01771 A15 2.06377 0.00012 0.00000 0.00298 0.00276 2.06653 A16 2.11982 -0.00019 0.00000 -0.01175 -0.01057 2.10926 A17 2.01122 0.00011 0.00000 0.00263 0.00198 2.01320 A18 2.05314 0.00007 0.00000 0.00292 0.00254 2.05568 A19 1.95332 -0.00006 0.00000 0.02053 0.01824 1.97156 A20 1.91984 0.00007 0.00000 -0.00903 -0.00825 1.91159 A21 1.92083 -0.00003 0.00000 -0.00191 -0.00135 1.91948 A22 1.90777 -0.00003 0.00000 -0.01571 -0.01464 1.89313 A23 1.91554 0.00006 0.00000 0.00335 0.00355 1.91909 A24 1.84332 -0.00001 0.00000 0.00145 0.00114 1.84446 A25 2.02411 -0.00020 0.00000 0.02448 0.02097 2.04509 A26 1.90001 0.00005 0.00000 -0.00089 -0.00006 1.89995 A27 1.89833 0.00007 0.00000 -0.01277 -0.01160 1.88673 A28 1.89871 0.00008 0.00000 0.00344 0.00413 1.90283 A29 1.89466 0.00003 0.00000 -0.01939 -0.01804 1.87663 A30 1.83918 -0.00002 0.00000 0.00335 0.00285 1.84203 A31 2.08876 -0.00011 0.00000 0.00235 0.00265 2.09141 A32 2.14661 0.00010 0.00000 -0.00106 -0.00164 2.14497 A33 2.03757 0.00000 0.00000 -0.00156 -0.00130 2.03627 A34 2.13326 0.00003 0.00000 0.00992 0.00912 2.14239 A35 2.09572 0.00001 0.00000 -0.00093 -0.00060 2.09512 A36 2.04543 -0.00004 0.00000 -0.01007 -0.00967 2.03576 A37 2.12128 -0.00023 0.00000 -0.00492 -0.00488 2.11640 A38 2.06899 0.00009 0.00000 -0.00559 -0.00571 2.06328 A39 2.07214 0.00013 0.00000 0.00780 0.00780 2.07994 A40 2.12119 -0.00006 0.00000 -0.00560 -0.00560 2.11559 A41 2.06693 0.00008 0.00000 0.00077 0.00066 2.06759 A42 2.07198 0.00000 0.00000 0.01016 0.01000 2.08198 D1 -0.92632 0.00006 0.00000 -0.07514 -0.07433 -1.00065 D2 -3.07081 0.00008 0.00000 -0.05745 -0.05717 -3.12798 D3 1.20567 0.00008 0.00000 -0.06129 -0.06113 1.14454 D4 1.22281 -0.00003 0.00000 -0.07691 -0.07657 1.14624 D5 -0.92167 0.00000 0.00000 -0.05923 -0.05941 -0.98108 D6 -2.92837 0.00000 0.00000 -0.06306 -0.06337 -2.99175 D7 -3.06821 -0.00002 0.00000 -0.08053 -0.07975 3.13523 D8 1.07049 0.00001 0.00000 -0.06284 -0.06259 1.00790 D9 -0.93621 0.00000 0.00000 -0.06668 -0.06655 -1.00276 D10 -0.13950 -0.00003 0.00000 0.15257 0.15296 0.01345 D11 2.00770 -0.00003 0.00000 0.17415 0.17403 2.18173 D12 -2.28000 0.00001 0.00000 0.17088 0.17126 -2.10874 D13 -2.29142 0.00002 0.00000 0.15620 0.15676 -2.13466 D14 -0.14422 0.00002 0.00000 0.17778 0.17783 0.03362 D15 1.85127 0.00007 0.00000 0.17451 0.17506 2.02634 D16 1.99552 0.00000 0.00000 0.16069 0.16079 2.15631 D17 -2.14047 0.00000 0.00000 0.18226 0.18187 -1.95860 D18 -0.14498 0.00005 0.00000 0.17899 0.17910 0.03411 D19 3.01869 0.00021 0.00000 -0.03465 -0.03547 2.98322 D20 -0.59088 0.00011 0.00000 -0.03213 -0.03251 -0.62339 D21 -1.12912 0.00009 0.00000 -0.05390 -0.05425 -1.18338 D22 1.54450 -0.00001 0.00000 -0.05139 -0.05130 1.49320 D23 0.88732 0.00009 0.00000 -0.05069 -0.05086 0.83646 D24 -2.72224 -0.00001 0.00000 -0.04817 -0.04790 -2.77015 D25 0.32806 -0.00016 0.00000 -0.04341 -0.04308 0.28498 D26 -2.65513 -0.00017 0.00000 -0.04127 -0.04082 -2.69594 D27 -2.33313 -0.00006 0.00000 -0.04565 -0.04578 -2.37891 D28 0.96686 -0.00008 0.00000 -0.04351 -0.04352 0.92335 D29 -2.98872 -0.00006 0.00000 0.01715 0.01805 -2.97067 D30 1.17014 -0.00004 0.00000 0.02955 0.03023 1.20037 D31 -0.85379 -0.00005 0.00000 0.03418 0.03440 -0.81939 D32 0.62750 -0.00007 0.00000 0.02997 0.03041 0.65791 D33 -1.49682 -0.00005 0.00000 0.04238 0.04259 -1.45424 D34 2.76243 -0.00006 0.00000 0.04700 0.04676 2.80919 D35 2.71091 0.00006 0.00000 0.00107 0.00083 2.71174 D36 -0.28475 0.00006 0.00000 0.01085 0.01086 -0.27389 D37 -0.91616 0.00008 0.00000 -0.01226 -0.01208 -0.92824 D38 2.37136 0.00008 0.00000 -0.00248 -0.00205 2.36932 D39 1.10415 -0.00003 0.00000 -0.13824 -0.13847 0.96568 D40 -1.04373 -0.00001 0.00000 -0.15752 -0.15740 -1.20114 D41 -3.03661 -0.00005 0.00000 -0.15310 -0.15346 3.09312 D42 -3.04779 0.00000 0.00000 -0.14693 -0.14712 3.08827 D43 1.08751 0.00002 0.00000 -0.16620 -0.16606 0.92145 D44 -0.90537 -0.00002 0.00000 -0.16178 -0.16211 -1.06748 D45 -1.03380 0.00001 0.00000 -0.15218 -0.15202 -1.18582 D46 3.10150 0.00003 0.00000 -0.17145 -0.17096 2.93055 D47 1.10863 -0.00001 0.00000 -0.16703 -0.16701 0.94162 D48 0.68461 -0.00002 0.00000 0.01603 0.01600 0.70061 D49 -2.68914 0.00007 0.00000 0.04380 0.04387 -2.64527 D50 -2.30291 -0.00002 0.00000 0.01778 0.01786 -2.28505 D51 0.60653 0.00007 0.00000 0.04555 0.04572 0.65225 D52 -0.68268 0.00000 0.00000 -0.00797 -0.00748 -0.69016 D53 2.67936 -0.00001 0.00000 0.00523 0.00557 2.68493 D54 2.31696 0.00000 0.00000 -0.01682 -0.01654 2.30042 D55 -0.60419 -0.00001 0.00000 -0.00361 -0.00349 -0.60768 D56 -0.02169 0.00013 0.00000 0.01892 0.01924 -0.00245 D57 -2.93048 0.00003 0.00000 -0.00771 -0.00762 -2.93810 D58 2.89907 0.00013 0.00000 0.00405 0.00440 2.90347 D59 -0.00971 0.00003 0.00000 -0.02258 -0.02247 -0.03218 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.380260 0.001800 NO RMS Displacement 0.072500 0.001200 NO Predicted change in Energy=-9.064706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279133 1.434010 0.364336 2 6 0 -2.573983 0.837336 -0.203992 3 6 0 -3.794751 1.248091 0.573527 4 6 0 -3.702758 3.332967 0.712601 5 6 0 -2.443447 3.757171 0.011107 6 6 0 -1.210137 2.968701 0.467095 7 1 0 -5.181726 0.213334 -0.688879 8 1 0 -1.104216 1.005714 1.372236 9 1 0 -2.484570 -0.270190 -0.204598 10 6 0 -5.055683 0.959461 0.098142 11 6 0 -4.944708 3.791585 0.287748 12 1 0 -2.259749 4.837574 0.198252 13 1 0 -0.969527 3.247158 1.511924 14 6 0 -6.145167 3.087093 0.533956 15 6 0 -6.199236 1.717155 0.443819 16 1 0 -5.009994 4.650709 -0.382687 17 1 0 -7.075890 3.654083 0.579230 18 1 0 -7.169550 1.220154 0.449727 19 1 0 -3.586945 3.080083 1.772248 20 1 0 -3.655884 1.346749 1.655003 21 1 0 -2.690325 1.129060 -1.267918 22 1 0 -0.432032 1.080167 -0.256727 23 1 0 -0.347727 3.316676 -0.139655 24 1 0 -2.570076 3.660391 -1.086342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534814 0.000000 3 C 2.531138 1.504503 0.000000 4 C 3.098594 2.888330 2.091533 0.000000 5 C 2.622494 2.930656 2.904793 1.502634 0.000000 6 C 1.539674 2.617853 3.106776 2.531033 1.533188 7 H 4.222504 2.724852 2.141983 3.726070 4.532872 8 H 1.109007 2.161727 2.817031 3.550162 3.349139 9 H 2.163576 1.111130 2.151100 3.912541 4.033344 10 C 3.815545 2.503005 1.378132 2.800267 3.828647 11 C 4.358952 3.819651 2.805963 1.390421 2.516748 12 H 3.545905 4.032672 3.921919 2.147248 1.111772 13 H 2.168022 3.365395 3.585909 2.849005 2.164487 14 C 5.141959 4.284779 2.984619 2.461245 3.798039 15 C 4.928884 3.786318 2.453241 2.985882 4.295911 16 H 4.982421 4.528564 3.737508 2.155218 2.746023 17 H 6.211062 5.367929 4.068747 3.391005 4.668288 18 H 5.894917 4.657589 3.377185 4.068381 5.381904 19 H 3.165086 3.156190 2.199161 1.095542 2.206275 20 H 2.705990 2.210402 1.094810 2.198949 3.159515 21 H 2.179154 1.109314 2.150546 3.131244 2.933228 22 H 1.108379 2.156317 3.467766 4.088075 3.359148 23 H 2.160083 3.332789 4.082848 3.461625 2.146814 24 H 2.954280 2.957735 3.173986 2.150901 1.108962 6 7 8 9 10 6 C 0.000000 7 H 4.970095 0.000000 8 H 2.164213 4.637041 0.000000 9 H 3.544823 2.782620 2.453510 0.000000 10 C 4.354469 1.091785 4.152054 2.866063 0.000000 11 C 3.828358 3.716699 4.866885 4.774170 2.840632 12 H 2.160243 5.541529 4.170929 5.128556 4.781948 13 H 1.107744 5.638283 2.249828 4.196849 4.891728 14 C 4.936903 3.268338 5.517793 5.021632 2.429759 15 C 5.143736 2.140049 5.227555 4.262480 1.414676 16 H 4.241485 4.451240 5.623241 5.533962 3.722713 17 H 5.906723 4.127313 6.580548 6.090528 3.402010 18 H 6.210663 2.502310 6.138835 4.959669 2.158705 19 H 2.713862 4.101064 3.259902 4.043202 3.075201 20 H 3.165997 3.017716 2.589841 2.728478 2.129142 21 H 2.930104 2.716785 3.082429 1.769431 2.736751 22 H 2.167008 4.847448 1.763773 2.457457 4.638820 23 H 1.110398 5.770609 2.863327 4.175635 5.270471 24 H 2.177392 4.342913 3.903929 4.029176 3.856977 11 12 13 14 15 11 C 0.000000 12 H 2.882899 0.000000 13 H 4.194886 2.433070 0.000000 14 C 1.413516 4.274734 5.269657 0.000000 15 C 2.429291 5.031587 5.552622 1.373965 0.000000 16 H 1.091714 2.817135 4.678127 2.138632 3.271567 17 H 2.155412 4.974033 6.190571 1.090767 2.130387 18 H 3.404176 6.103697 6.608880 2.131178 1.090209 19 H 2.133892 2.706969 2.635632 2.842167 3.232083 20 H 3.083452 4.032019 3.293712 3.237603 2.841268 21 H 3.819867 4.011001 3.895511 4.360801 3.948210 22 H 5.292682 4.203054 2.848311 6.106787 5.844413 23 H 4.641169 2.466403 1.766121 5.840957 6.094184 24 H 2.746674 1.769814 3.079530 3.966776 4.391852 16 17 18 19 20 16 H 0.000000 17 H 2.487262 0.000000 18 H 4.138273 2.439171 0.000000 19 H 3.022528 3.731689 4.247760 0.000000 20 H 4.111197 4.263510 3.716795 1.738662 0.000000 21 H 4.308888 5.387103 4.798132 3.721966 3.085963 22 H 5.807096 7.173891 6.775901 4.250868 3.757526 23 H 4.855455 6.774867 7.161010 3.768804 4.247978 24 H 2.725630 4.803804 5.428576 3.089064 3.747919 21 22 23 24 21 H 0.000000 22 H 2.474830 0.000000 23 H 3.398001 2.241157 0.000000 24 H 2.540683 3.452108 2.439916 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380639 -0.775828 0.169315 2 6 0 1.125805 -1.461400 -0.388390 3 6 0 -0.130808 -1.047939 0.328200 4 6 0 -0.122732 1.043576 0.324842 5 6 0 1.138256 1.469188 -0.372778 6 6 0 2.387853 0.763829 0.167259 7 1 0 -1.441709 -2.221258 -0.893663 8 1 0 2.543981 -1.127013 1.208490 9 1 0 1.257620 -2.561902 -0.310089 10 6 0 -1.366144 -1.418733 -0.157296 11 6 0 -1.369164 1.421894 -0.161523 12 1 0 1.275141 2.566343 -0.256371 13 1 0 2.588683 1.122336 1.195965 14 6 0 -2.548051 0.688188 0.102915 15 6 0 -2.547022 -0.685772 0.106525 16 1 0 -1.448835 2.229976 -0.891247 17 1 0 -3.500733 1.219103 0.085646 18 1 0 -3.497351 -1.219785 0.122676 19 1 0 -0.026584 0.868409 1.402007 20 1 0 -0.025721 -0.870253 1.403372 21 1 0 1.027759 -1.247828 -1.472526 22 1 0 3.257504 -1.136893 -0.404483 23 1 0 3.252693 1.103970 -0.440475 24 1 0 1.045762 1.292776 -1.463705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4205040 1.1038907 0.8090024 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7435558027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000380 -0.000249 0.001958 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876520336501E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0025 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 -0.000989796 -0.000582122 0.001081318 2 6 0.000653945 -0.000376423 0.000826744 3 6 0.007887822 -0.003121578 0.001319069 4 6 -0.003778893 0.007026114 0.000332174 5 6 -0.001228742 0.000295215 0.000796405 6 6 0.002110765 0.000243165 -0.002054145 7 1 -0.000626443 0.000200835 -0.000547695 8 1 -0.000028685 -0.000122326 -0.000038562 9 1 -0.000304128 -0.000002087 -0.000525880 10 6 -0.006800678 -0.003872549 -0.003257691 11 6 0.004392199 0.001327378 0.000421863 12 1 -0.000425977 0.000212577 -0.000750560 13 1 -0.000410147 -0.000195751 0.000213044 14 6 -0.000632122 0.008398768 -0.000281480 15 6 -0.001879153 -0.008592229 0.000954993 16 1 0.000387475 -0.000647828 -0.000274690 17 1 -0.000059622 0.000236676 0.001028526 18 1 -0.000149654 -0.000345945 -0.000512946 19 1 0.000471199 -0.000612648 -0.000119674 20 1 0.000667649 0.000383061 0.000379976 21 1 0.000355847 0.000551147 0.000240678 22 1 -0.000048861 -0.000034262 -0.000054106 23 1 0.000333649 0.000338959 0.000826375 24 1 0.000102352 -0.000708149 -0.000003737 ------------------------------------------------------------------- Cartesian Forces: Max 0.008592229 RMS 0.002363305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012532740 RMS 0.001808642 Search for a saddle point. Step number 35 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 24 25 27 28 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07551 -0.00004 0.00320 0.00523 0.01229 Eigenvalues --- 0.01482 0.01841 0.02152 0.02326 0.02544 Eigenvalues --- 0.02747 0.02873 0.02912 0.03028 0.03316 Eigenvalues --- 0.03376 0.03562 0.04051 0.04213 0.05437 Eigenvalues --- 0.06016 0.07024 0.07458 0.07664 0.07808 Eigenvalues --- 0.08294 0.08976 0.09183 0.09959 0.10837 Eigenvalues --- 0.10915 0.11171 0.11278 0.11561 0.11911 Eigenvalues --- 0.12826 0.13358 0.15721 0.16032 0.18774 Eigenvalues --- 0.19416 0.21428 0.25180 0.25285 0.25333 Eigenvalues --- 0.25345 0.25437 0.25544 0.26726 0.26781 Eigenvalues --- 0.27173 0.27308 0.27475 0.27500 0.27764 Eigenvalues --- 0.29727 0.33490 0.35861 0.39577 0.40577 Eigenvalues --- 0.41786 0.45452 0.48833 0.50028 0.73701 Eigenvalues --- 0.75511 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 0.33307 0.30437 -0.27400 -0.23402 0.22359 D30 D31 D29 D21 D23 1 -0.21441 -0.20062 -0.19274 0.18369 0.17924 RFO step: Lambda0=3.128682390D-04 Lambda=-1.20605783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02959810 RMS(Int)= 0.00045226 Iteration 2 RMS(Cart)= 0.00059261 RMS(Int)= 0.00006995 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90038 0.00049 0.00000 0.00056 0.00053 2.90091 R2 2.90956 0.00339 0.00000 0.00350 0.00344 2.91301 R3 2.09572 0.00001 0.00000 -0.00129 -0.00129 2.09443 R4 2.09453 0.00000 0.00000 -0.00016 -0.00016 2.09437 R5 2.84310 -0.00143 0.00000 -0.00308 -0.00304 2.84006 R6 2.09973 -0.00002 0.00000 -0.00146 -0.00146 2.09827 R7 2.09630 -0.00012 0.00000 0.00046 0.00046 2.09676 R8 2.60429 0.00864 0.00000 0.02281 0.02280 2.62710 R9 2.06889 0.00049 0.00000 0.00170 0.00170 2.07059 R10 2.83957 -0.00048 0.00000 0.00075 0.00074 2.84030 R11 2.62752 -0.00382 0.00000 0.00004 0.00002 2.62753 R12 2.07027 0.00008 0.00000 -0.00027 -0.00027 2.07001 R13 2.89731 0.00289 0.00000 0.00404 0.00401 2.90132 R14 2.10094 0.00001 0.00000 -0.00235 -0.00235 2.09859 R15 2.09563 0.00005 0.00000 0.00154 0.00154 2.09717 R16 2.09333 0.00006 0.00000 0.00094 0.00094 2.09427 R17 2.09835 -0.00009 0.00000 -0.00365 -0.00365 2.09469 R18 2.06317 0.00033 0.00000 -0.00153 -0.00153 2.06165 R19 2.67335 0.00295 0.00000 -0.00758 -0.00753 2.66582 R20 2.67116 0.00342 0.00000 -0.00555 -0.00554 2.66562 R21 2.06304 -0.00036 0.00000 -0.00097 -0.00097 2.06207 R22 2.59642 0.01253 0.00000 0.02453 0.02459 2.62101 R23 2.06125 0.00022 0.00000 -0.00089 -0.00089 2.06036 R24 2.06020 0.00029 0.00000 -0.00002 -0.00002 2.06017 A1 2.03759 0.00220 0.00000 -0.00910 -0.00941 2.02818 A2 1.89595 -0.00059 0.00000 0.00336 0.00346 1.89941 A3 1.88934 -0.00087 0.00000 0.00097 0.00105 1.89039 A4 1.89360 -0.00007 0.00000 0.00541 0.00548 1.89908 A5 1.89796 -0.00114 0.00000 -0.00029 -0.00019 1.89777 A6 1.83943 0.00032 0.00000 0.00051 0.00046 1.83989 A7 1.96822 -0.00087 0.00000 -0.00790 -0.00809 1.96013 A8 1.89633 0.00136 0.00000 0.00917 0.00925 1.90558 A9 1.91919 -0.00094 0.00000 -0.00500 -0.00498 1.91420 A10 1.91528 -0.00026 0.00000 0.00396 0.00406 1.91933 A11 1.91639 0.00088 0.00000 0.00164 0.00162 1.91801 A12 1.84423 -0.00011 0.00000 -0.00132 -0.00133 1.84290 A13 2.10245 0.00431 0.00000 0.01072 0.01081 2.11326 A14 2.01771 -0.00227 0.00000 -0.00508 -0.00512 2.01259 A15 2.06653 -0.00111 0.00000 -0.00977 -0.00981 2.05672 A16 2.10926 0.00305 0.00000 -0.00023 -0.00010 2.10915 A17 2.01320 -0.00148 0.00000 0.00010 0.00005 2.01326 A18 2.05568 -0.00079 0.00000 0.00375 0.00367 2.05936 A19 1.97156 0.00037 0.00000 -0.00470 -0.00494 1.96662 A20 1.91159 -0.00089 0.00000 0.00671 0.00681 1.91840 A21 1.91948 0.00056 0.00000 -0.00372 -0.00376 1.91573 A22 1.89313 0.00082 0.00000 0.01052 0.01059 1.90372 A23 1.91909 -0.00089 0.00000 -0.00631 -0.00630 1.91279 A24 1.84446 -0.00001 0.00000 -0.00202 -0.00202 1.84244 A25 2.04509 0.00261 0.00000 -0.01365 -0.01400 2.03108 A26 1.89995 -0.00035 0.00000 -0.00207 -0.00212 1.89783 A27 1.88673 -0.00116 0.00000 0.01082 0.01101 1.89774 A28 1.90283 -0.00126 0.00000 -0.00297 -0.00295 1.89988 A29 1.87663 -0.00029 0.00000 0.01100 0.01113 1.88775 A30 1.84203 0.00025 0.00000 -0.00178 -0.00181 1.84022 A31 2.09141 0.00156 0.00000 0.00259 0.00259 2.09400 A32 2.14497 -0.00174 0.00000 -0.00756 -0.00758 2.13740 A33 2.03627 0.00006 0.00000 0.00584 0.00584 2.04211 A34 2.14239 -0.00133 0.00000 -0.00154 -0.00165 2.14074 A35 2.09512 0.00049 0.00000 -0.00304 -0.00298 2.09214 A36 2.03576 0.00081 0.00000 0.00451 0.00456 2.04032 A37 2.11640 0.00260 0.00000 0.00374 0.00369 2.12009 A38 2.06328 -0.00120 0.00000 0.00461 0.00462 2.06791 A39 2.07994 -0.00132 0.00000 -0.00641 -0.00642 2.07352 A40 2.11559 0.00177 0.00000 0.00403 0.00399 2.11959 A41 2.06759 -0.00129 0.00000 0.00098 0.00093 2.06852 A42 2.08198 -0.00060 0.00000 -0.00803 -0.00807 2.07391 D1 -1.00065 -0.00090 0.00000 -0.03886 -0.03879 -1.03944 D2 -3.12798 -0.00095 0.00000 -0.04514 -0.04509 3.11012 D3 1.14454 -0.00106 0.00000 -0.04598 -0.04594 1.09861 D4 1.14624 0.00012 0.00000 -0.03551 -0.03551 1.11073 D5 -0.98108 0.00007 0.00000 -0.04179 -0.04181 -1.02289 D6 -2.99175 -0.00005 0.00000 -0.04263 -0.04266 -3.03441 D7 3.13523 -0.00026 0.00000 -0.03270 -0.03266 3.10257 D8 1.00790 -0.00031 0.00000 -0.03898 -0.03896 0.96895 D9 -1.00276 -0.00043 0.00000 -0.03982 -0.03981 -1.04257 D10 0.01345 0.00073 0.00000 0.02521 0.02515 0.03860 D11 2.18173 0.00071 0.00000 0.00900 0.00894 2.19068 D12 -2.10874 0.00021 0.00000 0.01150 0.01147 -2.09726 D13 -2.13466 -0.00002 0.00000 0.02290 0.02292 -2.11174 D14 0.03362 -0.00004 0.00000 0.00670 0.00671 0.04033 D15 2.02634 -0.00053 0.00000 0.00919 0.00924 2.03558 D16 2.15631 0.00024 0.00000 0.01963 0.01960 2.17591 D17 -1.95860 0.00022 0.00000 0.00343 0.00340 -1.95520 D18 0.03411 -0.00028 0.00000 0.00592 0.00593 0.04004 D19 2.98322 -0.00212 0.00000 0.02182 0.02175 3.00497 D20 -0.62339 -0.00041 0.00000 0.00968 0.00966 -0.61373 D21 -1.18338 -0.00116 0.00000 0.03101 0.03097 -1.15241 D22 1.49320 0.00055 0.00000 0.01887 0.01887 1.51207 D23 0.83646 -0.00093 0.00000 0.03262 0.03262 0.86908 D24 -2.77015 0.00077 0.00000 0.02048 0.02052 -2.74963 D25 0.28498 0.00084 0.00000 0.00972 0.00976 0.29474 D26 -2.69594 0.00170 0.00000 0.00256 0.00263 -2.69331 D27 -2.37891 -0.00067 0.00000 0.02077 0.02075 -2.35816 D28 0.92335 0.00020 0.00000 0.01361 0.01362 0.93697 D29 -2.97067 0.00127 0.00000 -0.03538 -0.03532 -3.00599 D30 1.20037 0.00060 0.00000 -0.05040 -0.05037 1.15000 D31 -0.81939 0.00080 0.00000 -0.04970 -0.04969 -0.86908 D32 0.65791 -0.00012 0.00000 -0.04425 -0.04424 0.61367 D33 -1.45424 -0.00079 0.00000 -0.05927 -0.05929 -1.51352 D34 2.80919 -0.00059 0.00000 -0.05857 -0.05861 2.75058 D35 2.71174 -0.00128 0.00000 -0.02670 -0.02679 2.68494 D36 -0.27389 -0.00114 0.00000 -0.02656 -0.02664 -0.30053 D37 -0.92824 0.00000 0.00000 -0.01863 -0.01866 -0.94690 D38 2.36932 0.00014 0.00000 -0.01850 -0.01851 2.35081 D39 0.96568 0.00099 0.00000 0.02101 0.02092 0.98661 D40 -1.20114 0.00054 0.00000 0.03679 0.03674 -1.16440 D41 3.09312 0.00103 0.00000 0.03466 0.03457 3.12769 D42 3.08827 0.00069 0.00000 0.03383 0.03380 3.12207 D43 0.92145 0.00024 0.00000 0.04962 0.04962 0.97106 D44 -1.06748 0.00073 0.00000 0.04749 0.04745 -1.02003 D45 -1.18582 0.00066 0.00000 0.03389 0.03386 -1.15196 D46 2.93055 0.00021 0.00000 0.04967 0.04967 2.98022 D47 0.94162 0.00070 0.00000 0.04754 0.04751 0.98913 D48 0.70061 0.00017 0.00000 -0.01350 -0.01348 0.68713 D49 -2.64527 -0.00054 0.00000 -0.03136 -0.03141 -2.67668 D50 -2.28505 0.00088 0.00000 -0.02022 -0.02018 -2.30522 D51 0.65225 0.00016 0.00000 -0.03807 -0.03810 0.61416 D52 -0.69016 -0.00090 0.00000 0.00456 0.00454 -0.68562 D53 2.68493 -0.00112 0.00000 -0.00402 -0.00407 2.68086 D54 2.30042 -0.00105 0.00000 0.00382 0.00378 2.30420 D55 -0.60768 -0.00127 0.00000 -0.00477 -0.00483 -0.61251 D56 -0.00245 -0.00078 0.00000 0.00468 0.00467 0.00222 D57 -2.93810 0.00002 0.00000 0.02163 0.02161 -2.91649 D58 2.90347 -0.00053 0.00000 0.01480 0.01475 2.91822 D59 -0.03218 0.00027 0.00000 0.03175 0.03169 -0.00049 Item Value Threshold Converged? Maximum Force 0.012533 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.151007 0.001800 NO RMS Displacement 0.029670 0.001200 NO Predicted change in Energy=-4.798482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280308 1.435794 0.386305 2 6 0 -2.565089 0.848748 -0.214720 3 6 0 -3.790497 1.246744 0.559015 4 6 0 -3.698830 3.332811 0.714310 5 6 0 -2.447749 3.741138 -0.011736 6 6 0 -1.207680 2.973418 0.467861 7 1 0 -5.196536 0.202228 -0.694204 8 1 0 -1.136815 1.016879 1.402329 9 1 0 -2.480062 -0.257867 -0.247416 10 6 0 -5.064473 0.952562 0.086685 11 6 0 -4.943634 3.800708 0.308311 12 1 0 -2.273212 4.830123 0.118342 13 1 0 -0.988879 3.264467 1.514578 14 6 0 -6.139340 3.093304 0.552475 15 6 0 -6.198490 1.711860 0.443776 16 1 0 -5.009991 4.671616 -0.345776 17 1 0 -7.071153 3.655222 0.621115 18 1 0 -7.174819 1.226955 0.430506 19 1 0 -3.565474 3.076626 1.770951 20 1 0 -3.653371 1.330971 1.642840 21 1 0 -2.664531 1.171543 -1.271618 22 1 0 -0.419166 1.069767 -0.207643 23 1 0 -0.336501 3.320492 -0.123139 24 1 0 -2.580613 3.589123 -1.102993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535095 0.000000 3 C 2.523216 1.502893 0.000000 4 C 3.091199 2.884273 2.093847 0.000000 5 C 2.614568 2.901877 2.889763 1.503023 0.000000 6 C 1.541497 2.612029 3.108159 2.528978 1.535311 7 H 4.245707 2.751801 2.153722 3.745341 4.532712 8 H 1.108325 2.164043 2.793930 3.521481 3.337621 9 H 2.170138 1.110358 2.152074 3.911940 4.006074 10 C 3.826642 2.519631 1.390199 2.815045 3.825322 11 C 4.361062 3.826892 2.813416 1.390431 2.517026 12 H 3.546707 4.005929 3.916242 2.151630 1.110528 13 H 2.168404 3.363124 3.582369 2.826470 2.164521 14 C 5.136647 4.289742 2.987791 2.457568 3.790233 15 C 4.926260 3.792120 2.455208 2.991483 4.288767 16 H 4.991695 4.539718 3.746407 2.152980 2.746353 17 H 6.206037 5.373967 4.070299 3.388982 4.667306 18 H 5.898375 4.670006 3.386819 4.074024 5.372326 19 H 3.135532 3.147554 2.206330 1.095401 2.206549 20 H 2.687247 2.206224 1.095707 2.207169 3.162286 21 H 2.175916 1.109558 2.150505 3.112035 2.870038 22 H 1.108293 2.157287 3.461929 4.089934 3.360022 23 H 2.168500 3.329341 4.086056 3.465072 2.155625 24 H 2.923290 2.880785 3.116541 2.149115 1.109777 6 7 8 9 10 6 C 0.000000 7 H 4.994082 0.000000 8 H 2.169400 4.641169 0.000000 9 H 3.545670 2.791154 2.480110 0.000000 10 C 4.370813 1.090976 4.142650 2.873315 0.000000 11 C 3.829780 3.744069 4.841327 4.780172 2.859311 12 H 2.169073 5.533848 4.181010 5.105312 4.777826 13 H 1.108242 5.653353 2.255246 4.211304 4.898392 14 C 4.933842 3.286550 5.482613 5.025981 2.440303 15 C 5.147843 2.139602 5.198305 4.264302 1.410689 16 H 4.243047 4.486829 5.604861 5.541662 3.744510 17 H 5.904969 4.143359 6.541217 6.094648 3.408336 18 H 6.217578 2.495724 6.119319 4.970414 2.155705 19 H 2.695902 4.123047 3.205749 4.046080 3.097644 20 H 3.171689 3.019469 2.547460 2.733885 2.134483 21 H 2.897405 2.772008 3.083477 1.768115 2.766344 22 H 2.168397 4.879818 1.763470 2.451833 4.656097 23 H 1.108465 5.802554 2.876489 4.173123 5.291960 24 H 2.175229 4.298979 3.870094 3.942265 3.812657 11 12 13 14 15 11 C 0.000000 12 H 2.868264 0.000000 13 H 4.169259 2.459728 0.000000 14 C 1.410585 4.260511 5.242345 0.000000 15 C 2.440554 5.023673 5.540510 1.386976 0.000000 16 H 1.091198 2.780376 4.648690 2.138540 3.285739 17 H 2.155308 4.965221 6.159953 1.090293 2.137673 18 H 3.408419 6.091471 6.602463 2.137839 1.090196 19 H 2.136103 2.734193 2.596122 2.847761 3.249116 20 H 3.089554 4.058694 3.294597 3.236472 2.839095 21 H 3.821386 3.933234 3.866656 4.369757 3.965272 22 H 5.309901 4.205238 2.847336 6.114971 5.851257 23 H 4.652142 2.467416 1.763761 5.846452 6.105080 24 H 2.760510 1.768117 3.080697 3.956128 4.359547 16 17 18 19 20 16 H 0.000000 17 H 2.493256 0.000000 18 H 4.141834 2.437942 0.000000 19 H 3.018469 3.734526 4.271468 0.000000 20 H 4.117635 4.257617 3.725743 1.752555 0.000000 21 H 4.313801 5.400872 4.821099 3.701117 3.081767 22 H 5.836786 7.184730 6.787546 4.223928 3.735317 23 H 4.869970 6.783915 7.173005 3.751441 4.251882 24 H 2.765330 4.810600 5.388709 3.080935 3.713443 21 22 23 24 21 H 0.000000 22 H 2.486778 0.000000 23 H 3.369972 2.253827 0.000000 24 H 2.424906 3.438118 2.463395 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377793 -0.771944 0.196331 2 6 0 1.134359 -1.451885 -0.393643 3 6 0 -0.127222 -1.049344 0.317035 4 6 0 -0.120232 1.044483 0.322720 5 6 0 1.134659 1.449988 -0.398315 6 6 0 2.388949 0.769249 0.167841 7 1 0 -1.455407 -2.236774 -0.893112 8 1 0 2.507914 -1.110945 1.243485 9 1 0 1.262719 -2.553666 -0.343649 10 6 0 -1.374817 -1.427767 -0.165621 11 6 0 -1.369861 1.431488 -0.148402 12 1 0 1.263434 2.551646 -0.343192 13 1 0 2.566147 1.143048 1.195982 14 6 0 -2.544066 0.695672 0.115351 15 6 0 -2.546974 -0.691269 0.105785 16 1 0 -1.450723 2.249968 -0.865524 17 1 0 -3.498358 1.222979 0.118757 18 1 0 -3.503176 -1.214903 0.102409 19 1 0 -0.007655 0.870159 1.398286 20 1 0 -0.024733 -0.882310 1.395074 21 1 0 1.053107 -1.209826 -1.473423 22 1 0 3.269117 -1.144466 -0.346883 23 1 0 3.262834 1.108034 -0.423972 24 1 0 1.039245 1.215035 -1.478730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189645 1.1029192 0.8093174 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6974455444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000937 0.000203 -0.000077 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871725999807E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0025 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 0.000050983 -0.000004980 -0.000025726 2 6 0.000038154 -0.000120418 0.000043372 3 6 -0.000037097 -0.000000836 -0.000031091 4 6 0.000102885 0.000067265 0.000064848 5 6 0.000029229 0.000073877 0.000090720 6 6 0.000077784 0.000039649 -0.000138426 7 1 0.000007152 -0.000015417 0.000041480 8 1 -0.000032655 0.000064991 0.000027339 9 1 0.000005034 0.000011998 -0.000124550 10 6 -0.000210199 0.000136825 0.000070831 11 6 -0.000299366 -0.000088454 0.000023019 12 1 -0.000000693 0.000009149 -0.000164909 13 1 -0.000080618 -0.000081870 0.000033357 14 6 0.000197775 -0.000102548 -0.000040023 15 6 0.000192346 0.000076425 -0.000008704 16 1 -0.000002802 0.000010338 0.000020909 17 1 0.000008482 -0.000015706 0.000008936 18 1 -0.000001109 0.000021166 -0.000064898 19 1 0.000018113 -0.000118164 -0.000021724 20 1 -0.000012149 0.000062960 0.000007411 21 1 -0.000038772 0.000115270 0.000032802 22 1 0.000008730 -0.000044148 0.000046989 23 1 0.000012550 0.000065842 0.000077102 24 1 -0.000033756 -0.000163213 0.000030938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299366 RMS 0.000082772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267258 RMS 0.000053781 Search for a saddle point. Step number 36 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 27 28 29 31 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08037 -0.00008 0.00357 0.00546 0.01201 Eigenvalues --- 0.01499 0.01862 0.02152 0.02309 0.02547 Eigenvalues --- 0.02754 0.02867 0.02914 0.03029 0.03315 Eigenvalues --- 0.03376 0.03558 0.04032 0.04184 0.05449 Eigenvalues --- 0.05993 0.07024 0.07461 0.07665 0.07807 Eigenvalues --- 0.08297 0.08983 0.09175 0.09965 0.10834 Eigenvalues --- 0.10924 0.11181 0.11276 0.11558 0.11940 Eigenvalues --- 0.12832 0.13418 0.15785 0.16036 0.18894 Eigenvalues --- 0.19447 0.21399 0.25176 0.25288 0.25333 Eigenvalues --- 0.25345 0.25436 0.25551 0.26765 0.26783 Eigenvalues --- 0.27170 0.27297 0.27481 0.27517 0.27767 Eigenvalues --- 0.29712 0.33479 0.35846 0.39592 0.40555 Eigenvalues --- 0.41764 0.45567 0.48872 0.50258 0.73625 Eigenvalues --- 0.75781 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 -0.33489 -0.31131 0.27618 -0.23191 0.23122 D30 D21 D23 D31 D29 1 0.20297 -0.19706 -0.19195 0.18712 0.18317 RFO step: Lambda0=1.733172336D-07 Lambda=-8.65130755D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16068451 RMS(Int)= 0.14776886 Iteration 2 RMS(Cart)= 0.09705922 RMS(Int)= 0.06632905 Iteration 3 RMS(Cart)= 0.06944337 RMS(Int)= 0.01375949 Iteration 4 RMS(Cart)= 0.00928105 RMS(Int)= 0.01038151 Iteration 5 RMS(Cart)= 0.00016713 RMS(Int)= 0.01038090 Iteration 6 RMS(Cart)= 0.00000291 RMS(Int)= 0.01038090 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01038090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90091 0.00004 0.00000 0.00455 -0.00098 2.89993 R2 2.91301 -0.00004 0.00000 0.00248 -0.00597 2.90703 R3 2.09443 0.00000 0.00000 0.00180 0.00180 2.09623 R4 2.09437 0.00000 0.00000 -0.00571 -0.00571 2.08866 R5 2.84006 0.00006 0.00000 0.00694 0.00783 2.84788 R6 2.09827 -0.00001 0.00000 -0.00463 -0.00463 2.09364 R7 2.09676 0.00001 0.00000 -0.00184 -0.00184 2.09492 R8 2.62710 0.00000 0.00000 -0.01114 -0.01438 2.61271 R9 2.07059 0.00001 0.00000 0.00527 0.00527 2.07586 R10 2.84030 0.00000 0.00000 0.00087 0.00441 2.84472 R11 2.62753 0.00012 0.00000 0.00082 -0.00070 2.62683 R12 2.07001 0.00001 0.00000 -0.00655 -0.00655 2.06345 R13 2.90132 -0.00004 0.00000 -0.00259 -0.00519 2.89612 R14 2.09859 -0.00001 0.00000 -0.00323 -0.00323 2.09536 R15 2.09717 0.00000 0.00000 0.00660 0.00660 2.10377 R16 2.09427 -0.00001 0.00000 -0.00153 -0.00153 2.09274 R17 2.09469 -0.00001 0.00000 -0.00072 -0.00072 2.09398 R18 2.06165 -0.00002 0.00000 -0.00555 -0.00555 2.05610 R19 2.66582 -0.00027 0.00000 0.00470 0.00801 2.67383 R20 2.66562 -0.00025 0.00000 -0.00080 0.00522 2.67084 R21 2.06207 0.00000 0.00000 0.00489 0.00489 2.06695 R22 2.62101 -0.00027 0.00000 -0.01659 -0.00776 2.61325 R23 2.06036 -0.00001 0.00000 0.00239 0.00239 2.06275 R24 2.06017 -0.00001 0.00000 -0.00171 -0.00171 2.05847 A1 2.02818 -0.00006 0.00000 -0.03331 -0.08032 1.94786 A2 1.89941 0.00002 0.00000 -0.00322 0.00629 1.90570 A3 1.89039 0.00003 0.00000 0.03159 0.05017 1.94056 A4 1.89908 0.00001 0.00000 0.00052 0.00986 1.90894 A5 1.89777 0.00001 0.00000 0.00954 0.02874 1.92650 A6 1.83989 -0.00001 0.00000 -0.00237 -0.00952 1.83036 A7 1.96013 0.00002 0.00000 -0.04149 -0.07126 1.88887 A8 1.90558 0.00001 0.00000 0.01621 0.03059 1.93617 A9 1.91420 -0.00001 0.00000 0.00689 0.00923 1.92343 A10 1.91933 0.00001 0.00000 0.00768 0.02122 1.94055 A11 1.91801 -0.00003 0.00000 0.01030 0.01513 1.93314 A12 1.84290 0.00000 0.00000 0.00340 -0.00085 1.84204 A13 2.11326 -0.00001 0.00000 0.03586 0.05096 2.16421 A14 2.01259 0.00003 0.00000 -0.00269 -0.00911 2.00348 A15 2.05672 -0.00002 0.00000 -0.02581 -0.03031 2.02641 A16 2.10915 -0.00004 0.00000 -0.03984 -0.02275 2.08640 A17 2.01326 0.00003 0.00000 0.02112 0.01185 2.02511 A18 2.05936 0.00001 0.00000 0.03411 0.02947 2.08882 A19 1.96662 -0.00003 0.00000 0.03321 0.00739 1.97401 A20 1.91840 0.00003 0.00000 0.01466 0.02365 1.94204 A21 1.91573 -0.00001 0.00000 -0.03381 -0.02761 1.88812 A22 1.90372 0.00002 0.00000 0.00819 0.02131 1.92503 A23 1.91279 0.00000 0.00000 -0.02026 -0.01953 1.89326 A24 1.84244 0.00000 0.00000 -0.00434 -0.00738 1.83505 A25 2.03108 -0.00007 0.00000 0.00155 -0.05316 1.97793 A26 1.89783 0.00000 0.00000 -0.01557 -0.00071 1.89712 A27 1.89774 0.00003 0.00000 0.01311 0.03117 1.92891 A28 1.89988 0.00001 0.00000 0.00791 0.02850 1.92838 A29 1.88775 0.00003 0.00000 -0.01398 -0.00127 1.88649 A30 1.84022 0.00000 0.00000 0.00783 -0.00006 1.84015 A31 2.09400 -0.00002 0.00000 0.01339 0.01924 2.11324 A32 2.13740 0.00002 0.00000 -0.02888 -0.04169 2.09571 A33 2.04211 0.00001 0.00000 0.01899 0.02508 2.06720 A34 2.14074 0.00007 0.00000 0.03379 0.02080 2.16154 A35 2.09214 -0.00003 0.00000 -0.01247 -0.00665 2.08549 A36 2.04032 -0.00004 0.00000 -0.02359 -0.01681 2.02351 A37 2.12009 -0.00001 0.00000 0.00345 0.00643 2.12652 A38 2.06791 0.00001 0.00000 -0.01580 -0.01751 2.05040 A39 2.07352 -0.00001 0.00000 0.00437 0.00328 2.07680 A40 2.11959 -0.00002 0.00000 -0.00706 -0.00797 2.11162 A41 2.06852 0.00001 0.00000 0.00622 0.00623 2.07475 A42 2.07391 0.00000 0.00000 0.00741 0.00819 2.08210 D1 -1.03944 -0.00003 0.00000 -0.42927 -0.41476 -1.45420 D2 3.11012 -0.00006 0.00000 -0.42265 -0.41445 2.69567 D3 1.09861 -0.00006 0.00000 -0.43961 -0.43654 0.66207 D4 1.11073 -0.00004 0.00000 -0.45548 -0.45241 0.65832 D5 -1.02289 -0.00006 0.00000 -0.44886 -0.45210 -1.47499 D6 -3.03441 -0.00007 0.00000 -0.46582 -0.47419 2.77459 D7 3.10257 -0.00002 0.00000 -0.44345 -0.43300 2.66957 D8 0.96895 -0.00005 0.00000 -0.43682 -0.43269 0.53625 D9 -1.04257 -0.00005 0.00000 -0.45378 -0.45478 -1.49735 D10 0.03860 0.00001 0.00000 0.64324 0.63179 0.67039 D11 2.19068 -0.00002 0.00000 0.64221 0.63089 2.82156 D12 -2.09726 0.00000 0.00000 0.65016 0.64719 -1.45007 D13 -2.11174 0.00002 0.00000 0.67139 0.67150 -1.44024 D14 0.04033 -0.00001 0.00000 0.67036 0.67060 0.71093 D15 2.03558 0.00000 0.00000 0.67831 0.68690 2.72248 D16 2.17591 0.00001 0.00000 0.66889 0.66182 2.83773 D17 -1.95520 -0.00002 0.00000 0.66786 0.66092 -1.29428 D18 0.04004 0.00000 0.00000 0.67580 0.67723 0.71727 D19 3.00497 0.00003 0.00000 -0.06697 -0.08355 2.92143 D20 -0.61373 0.00002 0.00000 -0.05842 -0.06616 -0.67989 D21 -1.15241 0.00006 0.00000 -0.06911 -0.07872 -1.23113 D22 1.51207 0.00005 0.00000 -0.06056 -0.06134 1.45073 D23 0.86908 0.00004 0.00000 -0.05460 -0.05791 0.81117 D24 -2.74963 0.00003 0.00000 -0.04604 -0.04052 -2.79015 D25 0.29474 0.00000 0.00000 -0.08278 -0.07966 0.21508 D26 -2.69331 -0.00002 0.00000 -0.11213 -0.10400 -2.79731 D27 -2.35816 0.00000 0.00000 -0.09815 -0.10318 -2.46135 D28 0.93697 -0.00002 0.00000 -0.12749 -0.12752 0.80945 D29 -3.00599 -0.00005 0.00000 -0.07139 -0.05545 -3.06144 D30 1.15000 -0.00007 0.00000 -0.11521 -0.10648 1.04352 D31 -0.86908 -0.00008 0.00000 -0.09893 -0.09480 -0.96388 D32 0.61367 -0.00006 0.00000 -0.11555 -0.10648 0.50719 D33 -1.51352 -0.00008 0.00000 -0.15938 -0.15751 -1.67103 D34 2.75058 -0.00009 0.00000 -0.14310 -0.14583 2.60475 D35 2.68494 -0.00003 0.00000 -0.13824 -0.14005 2.54489 D36 -0.30053 -0.00004 0.00000 -0.11842 -0.11886 -0.41939 D37 -0.94690 -0.00001 0.00000 -0.09709 -0.09249 -1.03939 D38 2.35081 -0.00001 0.00000 -0.07726 -0.07130 2.27952 D39 0.98661 0.00002 0.00000 -0.39040 -0.39630 0.59030 D40 -1.16440 0.00005 0.00000 -0.37719 -0.37917 -1.54358 D41 3.12769 0.00004 0.00000 -0.38315 -0.39331 2.73439 D42 3.12207 0.00005 0.00000 -0.34346 -0.34435 2.77772 D43 0.97106 0.00008 0.00000 -0.33025 -0.32722 0.64384 D44 -1.02003 0.00006 0.00000 -0.33621 -0.34135 -1.36138 D45 -1.15196 0.00005 0.00000 -0.35522 -0.35236 -1.50432 D46 2.98022 0.00009 0.00000 -0.34201 -0.33523 2.64499 D47 0.98913 0.00007 0.00000 -0.34797 -0.34937 0.63976 D48 0.68713 -0.00002 0.00000 -0.01469 -0.02132 0.66580 D49 -2.67668 -0.00003 0.00000 0.02034 0.01608 -2.66060 D50 -2.30522 -0.00003 0.00000 -0.04291 -0.04474 -2.34997 D51 0.61416 -0.00004 0.00000 -0.00788 -0.00734 0.60681 D52 -0.68562 -0.00002 0.00000 -0.02629 -0.02060 -0.70622 D53 2.68086 0.00000 0.00000 0.01406 0.01568 2.69654 D54 2.30420 -0.00001 0.00000 -0.04482 -0.04040 2.26380 D55 -0.61251 0.00001 0.00000 -0.00447 -0.00412 -0.61663 D56 0.00222 0.00002 0.00000 0.11628 0.11497 0.11718 D57 -2.91649 0.00003 0.00000 0.08130 0.07767 -2.83883 D58 2.91822 0.00000 0.00000 0.07328 0.07557 2.99379 D59 -0.00049 0.00002 0.00000 0.03830 0.03827 0.03778 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 1.418982 0.001800 NO RMS Displacement 0.291656 0.001200 NO Predicted change in Energy=-2.454011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384723 1.506639 0.636853 2 6 0 -2.504326 0.854193 -0.185172 3 6 0 -3.823177 1.199746 0.456997 4 6 0 -3.632520 3.254646 0.780146 5 6 0 -2.478366 3.717820 -0.068090 6 6 0 -1.172060 2.976959 0.237591 7 1 0 -5.144958 0.391455 -1.042364 8 1 0 -1.643809 1.451606 1.714045 9 1 0 -2.363479 -0.243092 -0.245069 10 6 0 -5.052024 0.997373 -0.143445 11 6 0 -4.903033 3.768876 0.548560 12 1 0 -2.328931 4.813035 0.019399 13 1 0 -0.617030 3.488204 1.048130 14 6 0 -6.094430 3.025811 0.709734 15 6 0 -6.189379 1.704414 0.313213 16 1 0 -5.009235 4.744327 0.065259 17 1 0 -7.009595 3.581329 0.922744 18 1 0 -7.173677 1.255196 0.187035 19 1 0 -3.376307 2.871972 1.770214 20 1 0 -3.815535 1.196382 1.555462 21 1 0 -2.470641 1.215596 -1.232652 22 1 0 -0.439324 0.941761 0.543250 23 1 0 -0.520009 3.046457 -0.655633 24 1 0 -2.740645 3.544528 -1.136054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534576 0.000000 3 C 2.464263 1.507035 0.000000 4 C 2.851080 2.822558 2.088873 0.000000 5 C 2.565604 2.866138 2.902573 1.505359 0.000000 6 C 1.538336 2.541613 3.199226 2.534825 1.532563 7 H 4.266471 2.814577 2.156043 3.715760 4.373172 8 H 1.109277 2.168967 2.528488 2.842198 3.001368 9 H 2.190276 1.107908 2.169193 3.859495 3.966528 10 C 3.783823 2.552059 1.382588 2.821931 3.745695 11 C 4.183780 3.845456 2.788350 1.390060 2.502374 12 H 3.493570 3.968002 3.934478 2.169483 1.108819 13 H 2.164510 3.467122 3.983197 3.036370 2.182484 14 C 4.949196 4.290178 2.925231 2.473525 3.762952 15 C 4.819604 3.814561 2.423690 3.026347 4.239200 16 H 4.893510 4.633620 3.758224 2.150712 2.734374 17 H 6.002105 5.381654 4.005261 3.395835 4.640304 18 H 5.811846 4.701295 3.361815 4.109668 5.308065 19 H 2.667406 2.941993 2.172688 1.091933 2.213847 20 H 2.617050 2.205939 1.098497 2.207048 3.283533 21 H 2.181507 1.108585 2.164374 3.091770 2.759962 22 H 1.105273 2.191461 3.394770 3.949944 3.498276 23 H 2.188444 2.994139 3.944516 3.434025 2.151998 24 H 3.022369 2.863202 3.034417 2.133376 1.113269 6 7 8 9 10 6 C 0.000000 7 H 4.909892 0.000000 8 H 2.174664 4.580366 0.000000 9 H 3.467156 2.962256 2.688504 0.000000 10 C 4.372421 1.088039 3.908008 2.962661 0.000000 11 C 3.826746 3.741194 4.165409 4.814049 2.860471 12 H 2.181085 5.348618 3.826280 5.063157 4.690525 13 H 1.107431 5.870447 2.376015 4.317988 5.224295 14 C 4.945202 3.303206 4.826467 5.051472 2.434971 15 C 5.176734 2.156911 4.763239 4.329200 1.414927 16 H 4.228144 4.493634 4.988647 5.654262 3.753006 17 H 5.908596 4.184951 5.826966 6.129957 3.412575 18 H 6.243911 2.524513 5.740189 5.056638 2.162660 19 H 2.686756 4.146286 2.241014 3.845883 3.159785 20 H 3.448941 3.027205 2.192414 2.724420 2.110638 21 H 2.636348 2.804887 3.069589 1.764816 2.810255 22 H 2.184573 4.995999 1.755417 2.393261 4.663866 23 H 1.108084 5.346845 3.069503 3.793161 5.000024 24 H 2.160901 3.966279 3.702220 3.909242 3.579908 11 12 13 14 15 11 C 0.000000 12 H 2.827770 0.000000 13 H 4.324137 2.396678 0.000000 14 C 1.413347 4.224893 5.507289 0.000000 15 C 2.443783 4.965170 5.896871 1.382871 0.000000 16 H 1.093785 2.681577 4.672831 2.132204 3.270366 17 H 2.147741 4.923591 6.394473 1.091559 2.137075 18 H 3.406627 6.013142 6.979787 2.138472 1.089293 19 H 2.151224 2.816039 2.918006 2.921725 3.376302 20 H 2.968876 4.201150 3.967400 3.042274 2.726979 21 H 3.950757 3.811729 3.715183 4.492392 4.056803 22 H 5.283683 4.339562 2.602087 6.029196 5.804972 23 H 4.602485 2.616995 1.762771 5.739235 5.906056 24 H 2.750305 1.764565 3.046895 3.863143 4.168952 16 17 18 19 20 16 H 0.000000 17 H 2.467648 0.000000 18 H 4.107758 2.445216 0.000000 19 H 3.013144 3.797653 4.420456 0.000000 20 H 4.029087 4.036127 3.626730 1.745463 0.000000 21 H 4.536626 5.553785 4.912802 3.546973 3.095591 22 H 5.964233 7.090825 6.751047 3.722503 3.533866 23 H 4.853411 6.700156 6.941901 3.751482 4.378608 24 H 2.833579 4.739614 5.161722 3.050047 3.730071 21 22 23 24 21 H 0.000000 22 H 2.712022 0.000000 23 H 2.736780 2.423546 0.000000 24 H 2.346521 3.858826 2.325963 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.239163 -0.707355 0.479201 2 6 0 1.158437 -1.471176 -0.297672 3 6 0 -0.186477 -1.082940 0.260571 4 6 0 -0.041700 0.998773 0.354907 5 6 0 1.131550 1.387363 -0.504505 6 6 0 2.439615 0.712795 -0.077101 7 1 0 -1.444370 -2.081974 -1.177539 8 1 0 1.945880 -0.646196 1.547255 9 1 0 1.319924 -2.565081 -0.228727 10 6 0 -1.391336 -1.376974 -0.350501 11 6 0 -1.312549 1.457274 0.027818 12 1 0 1.259277 2.488323 -0.536919 13 1 0 2.958946 1.323364 0.687035 14 6 0 -2.495703 0.712560 0.235420 15 6 0 -2.554981 -0.646739 -0.011816 16 1 0 -1.419522 2.369749 -0.565741 17 1 0 -3.426729 1.269454 0.356083 18 1 0 -3.526783 -1.127577 -0.116477 19 1 0 0.188425 0.735306 1.389289 20 1 0 -0.214795 -0.962538 1.352082 21 1 0 1.220257 -1.229298 -1.377781 22 1 0 3.196648 -1.259487 0.479107 23 1 0 3.119315 0.694838 -0.952050 24 1 0 0.907427 1.089625 -1.553547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4459091 1.1156183 0.8311320 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.1182166543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.007364 0.002160 0.009093 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.901636779286E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004582489 0.000473208 -0.001621615 2 6 -0.003174246 -0.003288084 0.001499315 3 6 0.002237190 -0.005175783 -0.001067419 4 6 -0.001320561 0.005314469 -0.002484526 5 6 -0.001951169 0.003148889 0.000165404 6 6 0.004050036 -0.000303224 0.002065148 7 1 -0.000454336 0.000122229 -0.000170013 8 1 0.002040843 -0.000394947 0.000704226 9 1 -0.000638199 0.000461010 0.001014024 10 6 -0.002753950 0.000105057 -0.002024720 11 6 -0.001108112 0.000306422 0.001381475 12 1 0.000009995 -0.000599111 0.001134013 13 1 -0.000681702 0.000544769 0.000009716 14 6 -0.001316053 0.004618989 -0.001091610 15 6 0.001305261 -0.002908713 -0.000268590 16 1 0.000301373 -0.000873851 -0.000273146 17 1 -0.000439984 -0.000573022 0.000131727 18 1 0.000139917 -0.000008766 0.000262015 19 1 -0.000587965 0.001562283 0.001336822 20 1 0.000275957 -0.001460863 0.000906448 21 1 -0.000430963 -0.001209659 -0.000162901 22 1 -0.000286488 0.000642757 -0.002087160 23 1 0.000615248 -0.001654320 0.000619342 24 1 -0.000414579 0.001150260 0.000022026 ------------------------------------------------------------------- Cartesian Forces: Max 0.005314469 RMS 0.001786588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007911299 RMS 0.001984867 Search for a saddle point. Step number 37 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08052 0.00026 0.00468 0.00555 0.01197 Eigenvalues --- 0.01495 0.01874 0.02142 0.02306 0.02529 Eigenvalues --- 0.02756 0.02872 0.02917 0.03032 0.03301 Eigenvalues --- 0.03364 0.03546 0.03934 0.04176 0.05474 Eigenvalues --- 0.05949 0.07024 0.07447 0.07654 0.07791 Eigenvalues --- 0.08269 0.08934 0.09106 0.09962 0.10820 Eigenvalues --- 0.10932 0.11144 0.11265 0.11548 0.11915 Eigenvalues --- 0.12765 0.13275 0.14752 0.15289 0.18584 Eigenvalues --- 0.18939 0.21075 0.25127 0.25282 0.25321 Eigenvalues --- 0.25344 0.25420 0.25517 0.26622 0.26752 Eigenvalues --- 0.27025 0.27199 0.27437 0.27446 0.27765 Eigenvalues --- 0.29614 0.33161 0.35778 0.39214 0.40190 Eigenvalues --- 0.41763 0.45503 0.48978 0.50073 0.73411 Eigenvalues --- 0.75407 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 0.32357 0.30445 -0.28142 -0.23814 0.23244 D30 D21 D23 D31 D29 1 -0.20452 0.18962 0.18779 -0.18396 -0.17498 RFO step: Lambda0=6.833465864D-04 Lambda=-5.68156055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10185880 RMS(Int)= 0.00408632 Iteration 2 RMS(Cart)= 0.00581318 RMS(Int)= 0.00115782 Iteration 3 RMS(Cart)= 0.00001387 RMS(Int)= 0.00115779 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89993 0.00610 0.00000 0.01051 0.00973 2.90966 R2 2.90703 0.00390 0.00000 0.00247 0.00198 2.90901 R3 2.09623 0.00023 0.00000 0.00262 0.00262 2.09885 R4 2.08866 -0.00040 0.00000 -0.00175 -0.00175 2.08691 R5 2.84788 -0.00122 0.00000 -0.00521 -0.00471 2.84318 R6 2.09364 -0.00059 0.00000 -0.00074 -0.00074 2.09290 R7 2.09492 -0.00025 0.00000 -0.00087 -0.00087 2.09406 R8 2.61271 0.00300 0.00000 0.01983 0.01926 2.63197 R9 2.07586 0.00091 0.00000 -0.00139 -0.00139 2.07447 R10 2.84472 0.00125 0.00000 -0.00221 -0.00239 2.84233 R11 2.62683 -0.00025 0.00000 -0.00010 -0.00005 2.62678 R12 2.06345 0.00053 0.00000 0.00253 0.00253 2.06599 R13 2.89612 0.00791 0.00000 0.01325 0.01315 2.90927 R14 2.09536 -0.00050 0.00000 0.00097 0.00097 2.09633 R15 2.10377 -0.00010 0.00000 -0.00040 -0.00040 2.10338 R16 2.09274 -0.00008 0.00000 -0.00237 -0.00237 2.09037 R17 2.09398 -0.00024 0.00000 0.00214 0.00214 2.09612 R18 2.05610 0.00011 0.00000 0.00276 0.00276 2.05885 R19 2.67383 0.00192 0.00000 -0.00587 -0.00535 2.66847 R20 2.67084 0.00220 0.00000 -0.00724 -0.00692 2.66392 R21 2.06695 -0.00069 0.00000 -0.00202 -0.00202 2.06494 R22 2.61325 0.00692 0.00000 0.01771 0.01855 2.63180 R23 2.06275 0.00010 0.00000 -0.00213 -0.00213 2.06062 R24 2.05847 -0.00015 0.00000 0.00020 0.00020 2.05866 A1 1.94786 0.00326 0.00000 0.05168 0.04766 1.99553 A2 1.90570 -0.00016 0.00000 -0.01475 -0.01426 1.89144 A3 1.94056 -0.00131 0.00000 -0.01679 -0.01476 1.92580 A4 1.90894 -0.00211 0.00000 -0.02267 -0.02144 1.88750 A5 1.92650 -0.00044 0.00000 -0.00953 -0.00818 1.91832 A6 1.83036 0.00054 0.00000 0.00847 0.00758 1.83794 A7 1.88887 0.00094 0.00000 0.03492 0.03058 1.91946 A8 1.93617 0.00096 0.00000 -0.01891 -0.01698 1.91919 A9 1.92343 -0.00076 0.00000 0.00014 0.00077 1.92420 A10 1.94055 0.00038 0.00000 -0.00811 -0.00655 1.93400 A11 1.93314 -0.00162 0.00000 -0.01561 -0.01449 1.91865 A12 1.84204 0.00005 0.00000 0.00596 0.00526 1.84730 A13 2.16421 0.00328 0.00000 -0.03086 -0.02892 2.13529 A14 2.00348 -0.00136 0.00000 0.00502 0.00380 2.00729 A15 2.02641 -0.00084 0.00000 0.01013 0.00915 2.03555 A16 2.08640 0.00586 0.00000 -0.00676 -0.00521 2.08119 A17 2.02511 -0.00227 0.00000 -0.00742 -0.00865 2.01646 A18 2.08882 -0.00258 0.00000 -0.00957 -0.01107 2.07775 A19 1.97401 0.00303 0.00000 0.04371 0.04127 2.01528 A20 1.94204 -0.00174 0.00000 -0.02638 -0.02468 1.91736 A21 1.88812 -0.00064 0.00000 0.00241 0.00223 1.89035 A22 1.92503 0.00090 0.00000 -0.01550 -0.01425 1.91078 A23 1.89326 -0.00221 0.00000 -0.01059 -0.01059 1.88267 A24 1.83505 0.00038 0.00000 0.00411 0.00368 1.83873 A25 1.97793 0.00331 0.00000 0.04512 0.04039 2.01832 A26 1.89712 -0.00024 0.00000 0.00287 0.00330 1.90042 A27 1.92891 -0.00251 0.00000 -0.03215 -0.02975 1.89916 A28 1.92838 -0.00116 0.00000 -0.00926 -0.00739 1.92099 A29 1.88649 -0.00026 0.00000 -0.01708 -0.01621 1.87028 A30 1.84015 0.00064 0.00000 0.00740 0.00660 1.84676 A31 2.11324 0.00065 0.00000 -0.01259 -0.01201 2.10123 A32 2.09571 0.00007 0.00000 0.02757 0.02622 2.12192 A33 2.06720 -0.00080 0.00000 -0.01529 -0.01461 2.05259 A34 2.16154 -0.00241 0.00000 0.00182 -0.00034 2.16119 A35 2.08549 0.00085 0.00000 -0.00437 -0.00320 2.08230 A36 2.02351 0.00138 0.00000 0.00343 0.00436 2.02787 A37 2.12652 0.00242 0.00000 0.00102 -0.00016 2.12636 A38 2.05040 -0.00055 0.00000 0.01485 0.01536 2.06577 A39 2.07680 -0.00172 0.00000 -0.00737 -0.00730 2.06950 A40 2.11162 0.00464 0.00000 0.01365 0.01278 2.12439 A41 2.07475 -0.00214 0.00000 -0.00531 -0.00519 2.06956 A42 2.08210 -0.00254 0.00000 -0.01199 -0.01149 2.07061 D1 -1.45420 0.00286 0.00000 0.12307 0.12389 -1.33031 D2 2.69567 0.00117 0.00000 0.12202 0.12283 2.81850 D3 0.66207 0.00100 0.00000 0.12601 0.12607 0.78814 D4 0.65832 0.00220 0.00000 0.11804 0.11777 0.77609 D5 -1.47499 0.00051 0.00000 0.11699 0.11671 -1.35828 D6 2.77459 0.00034 0.00000 0.12097 0.11995 2.89454 D7 2.66957 0.00202 0.00000 0.11005 0.11051 2.78007 D8 0.53625 0.00033 0.00000 0.10900 0.10945 0.64570 D9 -1.49735 0.00016 0.00000 0.11299 0.11269 -1.38466 D10 0.67039 -0.00075 0.00000 -0.10958 -0.11184 0.55855 D11 2.82156 -0.00014 0.00000 -0.08837 -0.09006 2.73150 D12 -1.45007 -0.00089 0.00000 -0.09553 -0.09651 -1.54658 D13 -1.44024 -0.00124 0.00000 -0.10926 -0.10980 -1.55004 D14 0.71093 -0.00063 0.00000 -0.08805 -0.08801 0.62292 D15 2.72248 -0.00138 0.00000 -0.09522 -0.09446 2.62802 D16 2.83773 -0.00043 0.00000 -0.10115 -0.10241 2.73532 D17 -1.29428 0.00018 0.00000 -0.07994 -0.08063 -1.37491 D18 0.71727 -0.00057 0.00000 -0.08711 -0.08708 0.63019 D19 2.92143 -0.00367 0.00000 0.00585 0.00409 2.92552 D20 -0.67989 -0.00138 0.00000 -0.02875 -0.02943 -0.70933 D21 -1.23113 -0.00162 0.00000 0.00037 -0.00096 -1.23209 D22 1.45073 0.00067 0.00000 -0.03423 -0.03449 1.41624 D23 0.81117 -0.00234 0.00000 -0.00710 -0.00742 0.80375 D24 -2.79015 -0.00005 0.00000 -0.04170 -0.04095 -2.83110 D25 0.21508 0.00262 0.00000 0.05378 0.05392 0.26900 D26 -2.79731 0.00337 0.00000 0.05767 0.05865 -2.73866 D27 -2.46135 0.00041 0.00000 0.09018 0.08943 -2.37192 D28 0.80945 0.00116 0.00000 0.09407 0.09416 0.90361 D29 -3.06144 0.00450 0.00000 0.08510 0.08634 -2.97511 D30 1.04352 0.00234 0.00000 0.09291 0.09367 1.13719 D31 -0.96388 0.00320 0.00000 0.10091 0.10125 -0.86263 D32 0.50719 0.00277 0.00000 0.14527 0.14546 0.65265 D33 -1.67103 0.00060 0.00000 0.15308 0.15280 -1.51823 D34 2.60475 0.00146 0.00000 0.16108 0.16038 2.76513 D35 2.54489 -0.00142 0.00000 0.06588 0.06443 2.60932 D36 -0.41939 -0.00033 0.00000 0.05949 0.05822 -0.36117 D37 -1.03939 0.00056 0.00000 0.00406 0.00388 -1.03550 D38 2.27952 0.00166 0.00000 -0.00233 -0.00233 2.27719 D39 0.59030 0.00049 0.00000 -0.00680 -0.00840 0.58190 D40 -1.54358 -0.00070 0.00000 -0.03585 -0.03677 -1.58035 D41 2.73439 -0.00070 0.00000 -0.03012 -0.03179 2.70259 D42 2.77772 0.00119 0.00000 -0.02086 -0.02151 2.75621 D43 0.64384 0.00000 0.00000 -0.04991 -0.04988 0.59396 D44 -1.36138 0.00000 0.00000 -0.04418 -0.04490 -1.40628 D45 -1.50432 0.00089 0.00000 -0.03021 -0.03041 -1.53473 D46 2.64499 -0.00030 0.00000 -0.05926 -0.05878 2.58621 D47 0.63976 -0.00030 0.00000 -0.05354 -0.05380 0.58596 D48 0.66580 0.00129 0.00000 -0.00031 -0.00129 0.66451 D49 -2.66060 0.00074 0.00000 -0.02428 -0.02552 -2.68613 D50 -2.34997 0.00192 0.00000 0.00339 0.00324 -2.34673 D51 0.60681 0.00137 0.00000 -0.02058 -0.02100 0.58582 D52 -0.70622 0.00127 0.00000 0.05179 0.05138 -0.65484 D53 2.69654 0.00092 0.00000 0.01589 0.01506 2.71160 D54 2.26380 0.00018 0.00000 0.05725 0.05672 2.32052 D55 -0.61663 -0.00018 0.00000 0.02134 0.02041 -0.59622 D56 0.11718 -0.00014 0.00000 -0.06119 -0.06223 0.05496 D57 -2.83883 0.00037 0.00000 -0.03783 -0.03864 -2.87747 D58 2.99379 0.00041 0.00000 -0.02153 -0.02256 2.97124 D59 0.03778 0.00091 0.00000 0.00183 0.00103 0.03882 Item Value Threshold Converged? Maximum Force 0.007911 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.458217 0.001800 NO RMS Displacement 0.101683 0.001200 NO Predicted change in Energy=-3.535775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333845 1.477220 0.545092 2 6 0 -2.527003 0.825738 -0.177884 3 6 0 -3.811027 1.194599 0.514123 4 6 0 -3.670923 3.277325 0.779935 5 6 0 -2.470315 3.761372 0.014073 6 6 0 -1.166756 2.981596 0.264681 7 1 0 -5.159339 0.283380 -0.905013 8 1 0 -1.471313 1.342428 1.638943 9 1 0 -2.397232 -0.273775 -0.206489 10 6 0 -5.059378 0.960650 -0.057476 11 6 0 -4.925776 3.788248 0.469299 12 1 0 -2.302121 4.838636 0.218586 13 1 0 -0.604128 3.441000 1.098960 14 6 0 -6.125802 3.062305 0.611301 15 6 0 -6.198891 1.701032 0.326395 16 1 0 -4.999237 4.743268 -0.056603 17 1 0 -7.054587 3.617880 0.744482 18 1 0 -7.180886 1.244023 0.209709 19 1 0 -3.473635 2.938160 1.800372 20 1 0 -3.764056 1.193494 1.610879 21 1 0 -2.560189 1.154057 -1.235737 22 1 0 -0.398723 0.942956 0.300772 23 1 0 -0.530894 3.109283 -0.635175 24 1 0 -2.701159 3.700360 -1.073074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539724 0.000000 3 C 2.493445 1.504544 0.000000 4 C 2.959301 2.869887 2.104289 0.000000 5 C 2.605935 2.942450 2.938687 1.504097 0.000000 6 C 1.539382 2.587250 3.201211 2.573674 1.539520 7 H 4.261744 2.784252 2.159215 3.744080 4.491325 8 H 1.110665 2.163865 2.600258 3.052869 3.080503 9 H 2.182120 1.107514 2.161995 3.899440 4.041831 10 C 3.809138 2.538824 1.392780 2.827728 3.814762 11 C 4.271834 3.866449 2.823417 1.390033 2.497447 12 H 3.513301 4.038702 3.955141 2.150913 1.109330 13 H 2.166953 3.488176 3.958857 3.087685 2.182263 14 C 5.047745 4.310035 2.975895 2.470040 3.769345 15 C 4.875100 3.808307 2.448185 3.013473 4.271397 16 H 4.946130 4.633971 3.785580 2.147836 2.713772 17 H 6.111389 5.398689 4.055371 3.400944 4.644313 18 H 5.861293 4.688691 3.383941 4.096256 5.344605 19 H 2.879023 3.044986 2.192777 1.093274 2.207984 20 H 2.668769 2.205725 1.097762 2.245327 3.289005 21 H 2.186254 1.108127 2.151336 3.131282 2.892783 22 H 1.104347 2.184588 3.428215 4.047983 3.509580 23 H 2.168269 3.067270 3.968145 3.448269 2.146648 24 H 3.070890 3.015817 3.166992 2.133786 1.113059 6 7 8 9 10 6 C 0.000000 7 H 4.958757 0.000000 8 H 2.160607 4.603784 0.000000 9 H 3.511910 2.903031 2.622033 0.000000 10 C 4.397786 1.089498 3.987205 2.938203 0.000000 11 C 3.850038 3.771921 4.391289 4.832210 2.879349 12 H 2.177103 5.493317 3.864082 5.130934 4.766283 13 H 1.106175 5.893760 2.334008 4.326542 5.228645 14 C 4.971800 3.309937 5.067376 5.069561 2.449791 15 C 5.192884 2.146339 4.919490 4.316995 1.412095 16 H 4.230204 4.542690 5.185252 5.653637 3.783096 17 H 5.941517 4.175128 6.095137 6.143313 3.418314 18 H 6.260347 2.500419 5.886563 5.035899 2.156962 19 H 2.771629 4.148320 2.565485 3.937342 3.142726 20 H 3.428634 3.017421 2.297748 2.706273 2.124967 21 H 2.744596 2.760984 3.079760 1.767657 2.769775 22 H 2.178813 4.955039 1.760888 2.394114 4.674437 23 H 1.109218 5.429645 3.029485 3.887425 5.045546 24 H 2.158843 4.212677 3.798342 4.078860 3.754817 11 12 13 14 15 11 C 0.000000 12 H 2.837206 0.000000 13 H 4.381061 2.368887 0.000000 14 C 1.409687 4.234396 5.556087 0.000000 15 C 2.449023 5.004099 5.909799 1.392688 0.000000 16 H 1.092718 2.712795 4.727389 2.130934 3.292576 17 H 2.153274 4.934850 6.462613 1.090433 2.140402 18 H 3.409690 6.060006 6.990795 2.140240 1.089397 19 H 2.145488 2.736111 2.996480 2.909174 3.336183 20 H 3.063584 4.166869 3.911328 3.173240 2.799270 21 H 3.929645 3.969607 3.808817 4.445959 3.997448 22 H 5.349606 4.336588 2.630497 6.114531 5.849554 23 H 4.582123 2.618552 1.767094 5.732269 5.918952 24 H 2.708424 1.767283 3.030270 3.869420 4.264969 16 17 18 19 20 16 H 0.000000 17 H 2.476429 0.000000 18 H 4.132218 2.436623 0.000000 19 H 3.005700 3.794752 4.375388 0.000000 20 H 4.111820 4.178024 3.693312 1.778795 0.000000 21 H 4.496860 5.494662 4.842339 3.638044 3.090967 22 H 5.977860 7.186976 6.789452 3.960393 3.620030 23 H 4.792780 6.687354 6.958119 3.823728 4.378167 24 H 2.720667 4.718331 5.267550 3.071541 3.823315 21 22 23 24 21 H 0.000000 22 H 2.660330 0.000000 23 H 2.881254 2.363565 0.000000 24 H 2.555386 3.846029 2.291545 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304648 -0.739036 0.364859 2 6 0 1.147518 -1.487872 -0.321467 3 6 0 -0.163220 -1.089396 0.300495 4 6 0 -0.080886 1.012155 0.369285 5 6 0 1.127782 1.453186 -0.409765 6 6 0 2.442667 0.735837 -0.053945 7 1 0 -1.450382 -2.166957 -1.057550 8 1 0 2.141131 -0.772966 1.462897 9 1 0 1.304650 -2.581271 -0.241624 10 6 0 -1.389707 -1.409835 -0.276467 11 6 0 -1.338960 1.457564 -0.019371 12 1 0 1.264230 2.549111 -0.305146 13 1 0 2.971349 1.287257 0.746089 14 6 0 -2.524403 0.716589 0.162009 15 6 0 -2.556757 -0.667053 0.006872 16 1 0 -1.421404 2.356021 -0.635821 17 1 0 -3.469640 1.257289 0.218706 18 1 0 -3.523882 -1.159147 -0.089557 19 1 0 0.097066 0.776820 1.421995 20 1 0 -0.145741 -0.985089 1.393150 21 1 0 1.134830 -1.262498 -1.406360 22 1 0 3.258688 -1.268913 0.195683 23 1 0 3.099208 0.794435 -0.946069 24 1 0 0.927799 1.283066 -1.491415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3982540 1.1062995 0.8117035 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6550860145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004740 -0.001888 -0.003276 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880150307784E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0025 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 -0.003342585 0.001442132 0.003208341 2 6 0.000871713 0.002030200 0.000714544 3 6 -0.002520822 0.000607365 -0.001010469 4 6 0.005003603 -0.003373341 0.001911606 5 6 0.000346340 -0.000420682 -0.001815942 6 6 -0.001422969 -0.001593900 -0.002676723 7 1 0.000121672 0.000078532 -0.000039638 8 1 0.001384924 -0.001170324 0.000119708 9 1 -0.000356019 -0.000149946 0.000463471 10 6 -0.000973326 0.003449688 0.001320667 11 6 -0.005955541 -0.001050727 -0.000893698 12 1 0.000607092 -0.000080421 0.000464415 13 1 -0.000750020 -0.000062008 0.000433034 14 6 0.001823801 -0.003528146 0.000106435 15 6 0.003761535 0.001996115 0.000121035 16 1 0.000037627 0.000060573 -0.000196863 17 1 -0.000012038 -0.000035399 -0.000618112 18 1 -0.000055129 0.000036448 0.000013999 19 1 -0.000242144 -0.000204446 0.000107722 20 1 0.000025913 0.001137325 -0.000415531 21 1 0.000872017 -0.000310003 -0.000293014 22 1 -0.000048887 0.000514530 -0.001746449 23 1 0.001085155 0.000014155 0.000595126 24 1 -0.000261914 0.000612279 0.000126336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955541 RMS 0.001629881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006248036 RMS 0.001176395 Search for a saddle point. Step number 38 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08176 -0.00084 0.00544 0.00674 0.01205 Eigenvalues --- 0.01497 0.01788 0.02150 0.02297 0.02622 Eigenvalues --- 0.02737 0.02902 0.02915 0.03018 0.03236 Eigenvalues --- 0.03384 0.03479 0.04115 0.04392 0.05414 Eigenvalues --- 0.05992 0.07030 0.07452 0.07648 0.07793 Eigenvalues --- 0.08276 0.08998 0.09180 0.09986 0.10846 Eigenvalues --- 0.10939 0.11188 0.11265 0.11570 0.11931 Eigenvalues --- 0.12721 0.13326 0.15001 0.15388 0.18757 Eigenvalues --- 0.19359 0.21299 0.25161 0.25290 0.25326 Eigenvalues --- 0.25345 0.25435 0.25547 0.26658 0.26779 Eigenvalues --- 0.27095 0.27211 0.27456 0.27476 0.27768 Eigenvalues --- 0.29783 0.33233 0.35852 0.39434 0.40386 Eigenvalues --- 0.41753 0.45591 0.48966 0.50429 0.73699 Eigenvalues --- 0.75577 Eigenvectors required to have negative eigenvalues: D27 D38 D28 D37 D19 1 0.30415 -0.30199 0.27537 -0.25130 0.21595 D30 D24 D22 D31 D29 1 -0.20522 -0.19332 -0.19088 -0.18802 -0.18735 RFO step: Lambda0=8.452290725D-05 Lambda=-1.77126805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08616366 RMS(Int)= 0.01503718 Iteration 2 RMS(Cart)= 0.01421045 RMS(Int)= 0.00096563 Iteration 3 RMS(Cart)= 0.00021836 RMS(Int)= 0.00094140 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00094140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90966 -0.00246 0.00000 -0.01689 -0.01682 2.89284 R2 2.90901 -0.00283 0.00000 -0.00457 -0.00537 2.90364 R3 2.09885 0.00009 0.00000 -0.00408 -0.00408 2.09477 R4 2.08691 0.00010 0.00000 0.00822 0.00822 2.09514 R5 2.84318 0.00004 0.00000 -0.00403 -0.00369 2.83948 R6 2.09290 0.00010 0.00000 0.00230 0.00230 2.09520 R7 2.09406 0.00016 0.00000 0.00565 0.00565 2.09971 R8 2.63197 -0.00260 0.00000 -0.01519 -0.01494 2.61703 R9 2.07447 -0.00042 0.00000 -0.00386 -0.00386 2.07061 R10 2.84233 0.00020 0.00000 0.00351 0.00363 2.84596 R11 2.62678 0.00436 0.00000 0.01773 0.01709 2.64387 R12 2.06599 0.00012 0.00000 -0.00117 -0.00117 2.06481 R13 2.90927 -0.00219 0.00000 -0.00494 -0.00568 2.90359 R14 2.09633 0.00010 0.00000 0.00208 0.00208 2.09841 R15 2.10338 -0.00010 0.00000 -0.00578 -0.00578 2.09760 R16 2.09037 -0.00008 0.00000 0.00617 0.00617 2.09654 R17 2.09612 0.00014 0.00000 -0.00248 -0.00248 2.09364 R18 2.05885 -0.00003 0.00000 0.00086 0.00086 2.05971 R19 2.66847 -0.00504 0.00000 -0.00766 -0.00704 2.66143 R20 2.66392 -0.00323 0.00000 -0.00185 -0.00167 2.66225 R21 2.06494 0.00015 0.00000 -0.00051 -0.00051 2.06443 R22 2.63180 -0.00625 0.00000 -0.02773 -0.02700 2.60480 R23 2.06062 -0.00008 0.00000 0.00201 0.00201 2.06263 R24 2.05866 0.00003 0.00000 0.00403 0.00403 2.06269 A1 1.99553 -0.00121 0.00000 0.00689 0.00243 1.99796 A2 1.89144 0.00034 0.00000 0.01975 0.02060 1.91204 A3 1.92580 0.00034 0.00000 -0.02443 -0.02334 1.90246 A4 1.88750 0.00111 0.00000 0.02163 0.02210 1.90960 A5 1.91832 -0.00027 0.00000 -0.01873 -0.01727 1.90105 A6 1.83794 -0.00020 0.00000 -0.00418 -0.00445 1.83349 A7 1.91946 0.00104 0.00000 0.01969 0.01822 1.93767 A8 1.91919 -0.00063 0.00000 0.00654 0.00714 1.92633 A9 1.92420 -0.00026 0.00000 -0.01655 -0.01642 1.90778 A10 1.93400 -0.00065 0.00000 -0.00234 -0.00168 1.93232 A11 1.91865 0.00029 0.00000 -0.00187 -0.00174 1.91691 A12 1.84730 0.00016 0.00000 -0.00681 -0.00700 1.84030 A13 2.13529 -0.00105 0.00000 -0.01188 -0.01075 2.12454 A14 2.00729 0.00016 0.00000 0.00753 0.00689 2.01418 A15 2.03555 0.00049 0.00000 0.01682 0.01628 2.05184 A16 2.08119 -0.00214 0.00000 0.01095 0.01216 2.09335 A17 2.01646 0.00127 0.00000 0.01275 0.01189 2.02835 A18 2.07775 0.00066 0.00000 -0.00876 -0.00931 2.06845 A19 2.01528 -0.00196 0.00000 -0.03258 -0.03585 1.97943 A20 1.91736 0.00127 0.00000 0.00861 0.00897 1.92633 A21 1.89035 0.00007 0.00000 0.01016 0.01135 1.90170 A22 1.91078 -0.00032 0.00000 -0.01547 -0.01417 1.89661 A23 1.88267 0.00134 0.00000 0.03215 0.03263 1.91530 A24 1.83873 -0.00025 0.00000 0.00088 0.00054 1.83927 A25 2.01832 -0.00149 0.00000 0.01431 0.00858 2.02690 A26 1.90042 -0.00014 0.00000 -0.01702 -0.01545 1.88498 A27 1.89916 0.00084 0.00000 0.00942 0.01062 1.90978 A28 1.92099 0.00048 0.00000 -0.02295 -0.02125 1.89975 A29 1.87028 0.00071 0.00000 0.02170 0.02303 1.89331 A30 1.84676 -0.00029 0.00000 -0.00605 -0.00661 1.84014 A31 2.10123 -0.00021 0.00000 -0.00057 -0.00026 2.10098 A32 2.12192 0.00008 0.00000 -0.00207 -0.00270 2.11923 A33 2.05259 0.00022 0.00000 0.00365 0.00393 2.05651 A34 2.16119 0.00134 0.00000 0.00162 0.00023 2.16142 A35 2.08230 -0.00069 0.00000 -0.01001 -0.00943 2.07287 A36 2.02787 -0.00064 0.00000 0.00729 0.00799 2.03587 A37 2.12636 -0.00126 0.00000 -0.00042 -0.00052 2.12583 A38 2.06577 0.00066 0.00000 -0.00281 -0.00289 2.06288 A39 2.06950 0.00047 0.00000 0.00196 0.00214 2.07165 A40 2.12439 -0.00091 0.00000 0.00048 0.00081 2.12520 A41 2.06956 0.00048 0.00000 -0.00204 -0.00211 2.06744 A42 2.07061 0.00045 0.00000 0.00283 0.00262 2.07323 D1 -1.33031 -0.00090 0.00000 0.06736 0.06852 -1.26180 D2 2.81850 -0.00035 0.00000 0.05299 0.05345 2.87196 D3 0.78814 -0.00002 0.00000 0.06713 0.06738 0.85552 D4 0.77609 -0.00002 0.00000 0.11379 0.11428 0.89037 D5 -1.35828 0.00052 0.00000 0.09941 0.09922 -1.25906 D6 2.89454 0.00085 0.00000 0.11356 0.11315 3.00769 D7 2.78007 0.00011 0.00000 0.10677 0.10767 2.88775 D8 0.64570 0.00066 0.00000 0.09240 0.09261 0.73831 D9 -1.38466 0.00099 0.00000 0.10654 0.10654 -1.27812 D10 0.55855 0.00024 0.00000 -0.19321 -0.19328 0.36527 D11 2.73150 -0.00035 0.00000 -0.22712 -0.22765 2.50386 D12 -1.54658 -0.00031 0.00000 -0.23833 -0.23812 -1.78470 D13 -1.55004 -0.00021 0.00000 -0.23851 -0.23818 -1.78822 D14 0.62292 -0.00080 0.00000 -0.27242 -0.27254 0.35037 D15 2.62802 -0.00076 0.00000 -0.28363 -0.28302 2.34500 D16 2.73532 -0.00044 0.00000 -0.23556 -0.23564 2.49968 D17 -1.37491 -0.00103 0.00000 -0.26947 -0.27001 -1.64492 D18 0.63019 -0.00099 0.00000 -0.28068 -0.28048 0.34971 D19 2.92552 0.00119 0.00000 0.05713 0.05623 2.98175 D20 -0.70933 0.00048 0.00000 0.08949 0.08905 -0.62028 D21 -1.23209 0.00066 0.00000 0.07705 0.07664 -1.15545 D22 1.41624 -0.00004 0.00000 0.10941 0.10946 1.52570 D23 0.80375 0.00065 0.00000 0.06619 0.06605 0.86980 D24 -2.83110 -0.00006 0.00000 0.09855 0.09886 -2.73223 D25 0.26900 -0.00121 0.00000 0.03240 0.03282 0.30182 D26 -2.73866 -0.00208 0.00000 0.02311 0.02351 -2.71515 D27 -2.37192 -0.00039 0.00000 0.00215 0.00200 -2.36992 D28 0.90361 -0.00126 0.00000 -0.00714 -0.00731 0.89630 D29 -2.97511 -0.00071 0.00000 -0.02849 -0.02682 -3.00192 D30 1.13719 0.00018 0.00000 0.01010 0.01131 1.14850 D31 -0.86263 -0.00024 0.00000 -0.00107 -0.00056 -0.86319 D32 0.65265 -0.00048 0.00000 -0.05729 -0.05659 0.59607 D33 -1.51823 0.00040 0.00000 -0.01869 -0.01846 -1.53670 D34 2.76513 -0.00001 0.00000 -0.02987 -0.03033 2.73480 D35 2.60932 -0.00002 0.00000 0.00312 0.00277 2.61209 D36 -0.36117 0.00005 0.00000 0.01038 0.01048 -0.35069 D37 -1.03550 -0.00012 0.00000 0.03914 0.03928 -0.99622 D38 2.27719 -0.00005 0.00000 0.04640 0.04699 2.32418 D39 0.58190 -0.00093 0.00000 0.18154 0.18070 0.76261 D40 -1.58035 0.00000 0.00000 0.21243 0.21215 -1.36820 D41 2.70259 -0.00029 0.00000 0.21941 0.21855 2.92114 D42 2.75621 -0.00098 0.00000 0.15568 0.15559 2.91180 D43 0.59396 -0.00005 0.00000 0.18657 0.18703 0.78099 D44 -1.40628 -0.00034 0.00000 0.19354 0.19343 -1.21285 D45 -1.53473 -0.00072 0.00000 0.16591 0.16615 -1.36858 D46 2.58621 0.00021 0.00000 0.19680 0.19759 2.78380 D47 0.58596 -0.00008 0.00000 0.20378 0.20399 0.78996 D48 0.66451 0.00002 0.00000 0.00072 0.00079 0.66530 D49 -2.68613 0.00017 0.00000 0.00814 0.00848 -2.67764 D50 -2.34673 -0.00080 0.00000 -0.00802 -0.00800 -2.35473 D51 0.58582 -0.00065 0.00000 -0.00060 -0.00031 0.58551 D52 -0.65484 -0.00028 0.00000 -0.02314 -0.02226 -0.67710 D53 2.71160 0.00027 0.00000 -0.01686 -0.01610 2.69550 D54 2.32052 -0.00036 0.00000 -0.03173 -0.03136 2.28916 D55 -0.59622 0.00018 0.00000 -0.02545 -0.02521 -0.62143 D56 0.05496 0.00022 0.00000 -0.00808 -0.00751 0.04745 D57 -2.87747 0.00007 0.00000 -0.01494 -0.01468 -2.89214 D58 2.97124 -0.00031 0.00000 -0.01497 -0.01432 2.95692 D59 0.03882 -0.00046 0.00000 -0.02183 -0.02149 0.01733 Item Value Threshold Converged? Maximum Force 0.006248 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.405344 0.001800 NO RMS Displacement 0.094338 0.001200 NO Predicted change in Energy=-1.768757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324181 1.455871 0.502342 2 6 0 -2.548558 0.858493 -0.195841 3 6 0 -3.813235 1.220932 0.530110 4 6 0 -3.668236 3.300344 0.757480 5 6 0 -2.459842 3.743763 -0.024346 6 6 0 -1.179868 2.977319 0.343217 7 1 0 -5.172123 0.241765 -0.821609 8 1 0 -1.349738 1.198969 1.580363 9 1 0 -2.446209 -0.242317 -0.279654 10 6 0 -5.062270 0.957362 -0.006839 11 6 0 -4.935917 3.785563 0.418416 12 1 0 -2.279551 4.829186 0.125353 13 1 0 -0.778532 3.384931 1.293819 14 6 0 -6.128987 3.059323 0.602503 15 6 0 -6.196176 1.702076 0.371523 16 1 0 -5.007602 4.705522 -0.166376 17 1 0 -7.059459 3.617526 0.720809 18 1 0 -7.177271 1.229408 0.297557 19 1 0 -3.487917 2.988293 1.788984 20 1 0 -3.730870 1.270909 1.621584 21 1 0 -2.593861 1.231856 -1.241371 22 1 0 -0.410244 0.965156 0.111021 23 1 0 -0.407869 3.196267 -0.420676 24 1 0 -2.668696 3.626716 -1.108220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530823 0.000000 3 C 2.500272 1.502590 0.000000 4 C 2.993622 2.850462 2.096825 0.000000 5 C 2.607984 2.891724 2.916123 1.506018 0.000000 6 C 1.536539 2.579403 3.170875 2.543214 1.536513 7 H 4.246593 2.766773 2.152321 3.756341 4.500676 8 H 1.108504 2.169792 2.678121 3.235483 3.206774 9 H 2.180438 1.108730 2.159995 3.888373 3.994271 10 C 3.805402 2.522745 1.384872 2.831445 3.812738 11 C 4.298738 3.826818 2.801825 1.399077 2.515697 12 H 3.526203 3.992735 3.941512 2.159952 1.110431 13 H 2.155329 3.425634 3.804677 2.940273 2.166362 14 C 5.066286 4.277906 2.957639 2.477378 3.784709 15 C 4.879966 3.786641 2.436197 3.015610 4.276142 16 H 4.957319 4.565895 3.748863 2.149869 2.726946 17 H 6.133017 5.366632 4.039555 3.406221 4.661294 18 H 5.861048 4.669690 3.372075 4.100442 5.355347 19 H 2.947120 3.059080 2.194119 1.092653 2.217169 20 H 2.660651 2.207031 1.095717 2.206627 3.231038 21 H 2.168596 1.111118 2.150614 3.070559 2.794422 22 H 1.108699 2.162852 3.438227 4.060237 3.455407 23 H 2.172688 3.177781 4.049996 3.468268 2.160422 24 H 3.018974 2.917178 3.127603 2.141597 1.110002 6 7 8 9 10 6 C 0.000000 7 H 4.977768 0.000000 8 H 2.172997 4.614795 0.000000 9 H 3.515344 2.821109 2.596001 0.000000 10 C 4.390423 1.089952 4.044809 2.890922 0.000000 11 C 3.842762 3.761909 4.571791 4.786415 2.862784 12 H 2.164758 5.505283 4.019961 5.090378 4.769908 13 H 1.109442 5.801566 2.277458 4.291141 5.092663 14 C 4.956585 3.298836 5.220953 5.024130 2.434630 15 C 5.175944 2.145870 5.020197 4.273985 1.408368 16 H 4.230593 4.514590 5.359756 5.572672 3.751952 17 H 5.926384 4.163755 6.260126 6.097655 3.405101 18 H 6.247089 2.499719 5.967132 4.988196 2.154042 19 H 2.723499 4.146704 2.795892 3.975079 3.135004 20 H 3.324706 3.017538 2.382576 2.748620 2.126664 21 H 2.748989 2.793549 3.084009 1.766320 2.773528 22 H 2.166804 4.905974 1.759626 2.399119 4.653525 23 H 1.107905 5.620316 2.980013 3.999823 5.181449 24 H 2.178302 4.219856 3.855138 3.963009 3.750692 11 12 13 14 15 11 C 0.000000 12 H 2.869027 0.000000 13 H 4.267398 2.388356 0.000000 14 C 1.408804 4.263596 5.404749 0.000000 15 C 2.435440 5.017905 5.747478 1.378399 0.000000 16 H 1.092449 2.746391 4.664887 2.135099 3.274558 17 H 2.151536 4.966911 6.311298 1.091497 2.129837 18 H 3.401794 6.080766 6.825151 2.130840 1.091528 19 H 2.147278 2.759837 2.782674 2.896210 3.316356 20 H 3.036978 4.123878 3.645932 3.160366 2.797551 21 H 3.842075 3.861025 3.789240 4.385958 3.974822 22 H 5.341433 4.292463 2.718448 6.109919 5.838486 23 H 4.642690 2.543180 1.764222 5.813506 6.030314 24 H 2.737908 1.766089 3.066101 3.901554 4.282172 16 17 18 19 20 16 H 0.000000 17 H 2.486151 0.000000 18 H 4.123840 2.428195 0.000000 19 H 3.013595 3.780588 4.350789 0.000000 20 H 4.077182 4.171033 3.692215 1.742543 0.000000 21 H 4.364415 5.429838 4.834869 3.614894 3.080719 22 H 5.933211 7.184634 6.774753 4.047309 3.660853 23 H 4.847687 6.761960 7.085845 3.796386 4.349732 24 H 2.742512 4.756493 5.296277 3.077742 3.758973 21 22 23 24 21 H 0.000000 22 H 2.582300 0.000000 23 H 3.051396 2.293593 0.000000 24 H 2.399726 3.697440 2.401946 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317393 -0.769492 0.319973 2 6 0 1.127971 -1.456317 -0.356021 3 6 0 -0.165078 -1.066820 0.302837 4 6 0 -0.076638 1.027505 0.354388 5 6 0 1.142356 1.434403 -0.430835 6 6 0 2.429498 0.736131 0.034519 7 1 0 -1.461255 -2.193170 -0.994755 8 1 0 2.267559 -0.934150 1.415046 9 1 0 1.259106 -2.557179 -0.342229 10 6 0 -1.391730 -1.408076 -0.241902 11 6 0 -1.345535 1.448428 -0.058096 12 1 0 1.292175 2.533015 -0.370306 13 1 0 2.793876 1.233742 0.956730 14 6 0 -2.525513 0.709289 0.156507 15 6 0 -2.553469 -0.664006 0.041335 16 1 0 -1.422773 2.312975 -0.721449 17 1 0 -3.472118 1.250793 0.202075 18 1 0 -3.520424 -1.166987 -0.017328 19 1 0 0.081904 0.809387 1.413245 20 1 0 -0.114828 -0.921827 1.387755 21 1 0 1.103274 -1.174764 -1.430591 22 1 0 3.253570 -1.267486 -0.003740 23 1 0 3.217293 0.909464 -0.724948 24 1 0 0.967104 1.219917 -1.505725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4282126 1.1064533 0.8145917 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.0941679255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001769 0.000022 0.000514 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876936114914E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0025 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 0.002842906 -0.001837560 -0.000159582 2 6 -0.001286325 -0.001383743 -0.001981334 3 6 0.004882080 0.000477757 0.000508813 4 6 -0.006781858 0.002299195 -0.003139847 5 6 -0.001134392 0.000337823 0.001986714 6 6 0.000618267 0.001974708 0.002091308 7 1 -0.000121806 0.000570930 -0.000640740 8 1 -0.000301008 -0.000021804 -0.000102649 9 1 0.000018886 0.000047731 0.000881999 10 6 -0.002779944 -0.001938423 -0.001450499 11 6 0.007896415 -0.000633511 0.000509096 12 1 -0.000799649 0.000007009 0.000073723 13 1 0.000159508 0.000554636 -0.000341049 14 6 0.000089520 0.008826334 0.001833608 15 6 -0.003050086 -0.008746048 -0.000156360 16 1 -0.000526233 0.000046170 0.000367467 17 1 -0.000031615 0.000388609 -0.000228626 18 1 0.000107023 -0.000058100 -0.000168099 19 1 0.000708998 0.000837118 0.000175177 20 1 -0.000190872 -0.000523340 0.000638130 21 1 -0.000314233 -0.000973088 -0.000163046 22 1 0.000003586 0.000223213 0.000004800 23 1 -0.000537800 -0.000102707 -0.000379856 24 1 0.000528633 -0.000372909 -0.000159147 ------------------------------------------------------------------- Cartesian Forces: Max 0.008826334 RMS 0.002265356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010452648 RMS 0.001412999 Search for a saddle point. Step number 39 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08128 0.00041 0.00295 0.00710 0.01196 Eigenvalues --- 0.01514 0.01791 0.02147 0.02292 0.02620 Eigenvalues --- 0.02743 0.02891 0.02949 0.03011 0.03259 Eigenvalues --- 0.03385 0.03490 0.04118 0.04336 0.05417 Eigenvalues --- 0.06026 0.07033 0.07457 0.07651 0.07799 Eigenvalues --- 0.08283 0.08969 0.09214 0.09981 0.10849 Eigenvalues --- 0.10946 0.11218 0.11273 0.11567 0.11936 Eigenvalues --- 0.12756 0.13387 0.15420 0.15660 0.18856 Eigenvalues --- 0.19526 0.21284 0.25166 0.25291 0.25329 Eigenvalues --- 0.25345 0.25439 0.25551 0.26706 0.26785 Eigenvalues --- 0.27143 0.27239 0.27467 0.27486 0.27767 Eigenvalues --- 0.29733 0.33338 0.35848 0.39513 0.40415 Eigenvalues --- 0.41739 0.45759 0.48934 0.50862 0.73612 Eigenvalues --- 0.75517 Eigenvectors required to have negative eigenvalues: D27 D38 D28 D37 D19 1 0.31787 -0.29772 0.28588 -0.25080 0.21930 D30 D29 D24 D31 D22 1 -0.19650 -0.18550 -0.18489 -0.18026 -0.17944 RFO step: Lambda0=2.238799664D-05 Lambda=-8.96186160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02138851 RMS(Int)= 0.00031394 Iteration 2 RMS(Cart)= 0.00034033 RMS(Int)= 0.00005322 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89284 0.00283 0.00000 0.00895 0.00893 2.90177 R2 2.90364 0.00347 0.00000 0.00668 0.00665 2.91029 R3 2.09477 -0.00009 0.00000 -0.00002 -0.00002 2.09475 R4 2.09514 -0.00010 0.00000 -0.00192 -0.00192 2.09322 R5 2.83948 -0.00003 0.00000 0.00100 0.00102 2.84050 R6 2.09520 -0.00011 0.00000 0.00149 0.00149 2.09668 R7 2.09971 -0.00016 0.00000 -0.00416 -0.00416 2.09555 R8 2.61703 0.00478 0.00000 0.00781 0.00779 2.62482 R9 2.07061 0.00060 0.00000 0.00225 0.00225 2.07285 R10 2.84596 -0.00139 0.00000 -0.00506 -0.00507 2.84089 R11 2.64387 -0.00670 0.00000 -0.01310 -0.01310 2.63077 R12 2.06481 0.00004 0.00000 0.00275 0.00275 2.06756 R13 2.90359 0.00153 0.00000 -0.00052 -0.00053 2.90306 R14 2.09841 -0.00011 0.00000 -0.00027 -0.00027 2.09814 R15 2.09760 0.00010 0.00000 0.00171 0.00171 2.09931 R16 2.09654 -0.00003 0.00000 -0.00251 -0.00251 2.09403 R17 2.09364 -0.00013 0.00000 0.00104 0.00104 2.09468 R18 2.05971 0.00012 0.00000 0.00008 0.00008 2.05979 R19 2.66143 0.00251 0.00000 0.00402 0.00404 2.66547 R20 2.66225 0.00156 0.00000 0.00148 0.00150 2.66375 R21 2.06443 -0.00012 0.00000 -0.00041 -0.00041 2.06402 R22 2.60480 0.01045 0.00000 0.01639 0.01643 2.62123 R23 2.06263 0.00020 0.00000 -0.00148 -0.00148 2.06115 R24 2.06269 -0.00006 0.00000 -0.00284 -0.00284 2.05985 A1 1.99796 0.00048 0.00000 0.01347 0.01329 2.01125 A2 1.91204 -0.00001 0.00000 -0.01043 -0.01039 1.90165 A3 1.90246 -0.00033 0.00000 -0.00091 -0.00083 1.90163 A4 1.90960 -0.00060 0.00000 -0.00580 -0.00569 1.90391 A5 1.90105 0.00028 0.00000 -0.00223 -0.00221 1.89884 A6 1.83349 0.00016 0.00000 0.00532 0.00529 1.83877 A7 1.93767 -0.00139 0.00000 0.00270 0.00239 1.94006 A8 1.92633 0.00045 0.00000 -0.01333 -0.01329 1.91304 A9 1.90778 0.00062 0.00000 0.00978 0.00978 1.91756 A10 1.93232 0.00066 0.00000 -0.01011 -0.01012 1.92221 A11 1.91691 -0.00003 0.00000 0.00732 0.00733 1.92424 A12 1.84030 -0.00023 0.00000 0.00406 0.00410 1.84440 A13 2.12454 0.00151 0.00000 0.00416 0.00429 2.12883 A14 2.01418 -0.00048 0.00000 -0.00449 -0.00460 2.00958 A15 2.05184 -0.00069 0.00000 -0.00574 -0.00582 2.04601 A16 2.09335 0.00114 0.00000 0.00228 0.00221 2.09556 A17 2.02835 -0.00140 0.00000 -0.01115 -0.01116 2.01719 A18 2.06845 0.00002 0.00000 0.00202 0.00198 2.07043 A19 1.97943 0.00167 0.00000 0.00504 0.00503 1.98446 A20 1.92633 -0.00144 0.00000 -0.00526 -0.00526 1.92107 A21 1.90170 0.00025 0.00000 0.00225 0.00223 1.90393 A22 1.89661 0.00031 0.00000 0.00675 0.00678 1.90339 A23 1.91530 -0.00118 0.00000 -0.01029 -0.01031 1.90499 A24 1.83927 0.00028 0.00000 0.00112 0.00113 1.84041 A25 2.02690 0.00147 0.00000 0.00226 0.00202 2.02892 A26 1.88498 0.00042 0.00000 0.00817 0.00817 1.89314 A27 1.90978 -0.00088 0.00000 -0.00751 -0.00745 1.90234 A28 1.89975 -0.00092 0.00000 0.00418 0.00424 1.90398 A29 1.89331 -0.00044 0.00000 -0.00900 -0.00901 1.88429 A30 1.84014 0.00025 0.00000 0.00212 0.00213 1.84228 A31 2.10098 0.00023 0.00000 0.00001 0.00003 2.10101 A32 2.11923 0.00007 0.00000 0.00410 0.00399 2.12322 A33 2.05651 -0.00038 0.00000 -0.00538 -0.00535 2.05116 A34 2.16142 -0.00066 0.00000 -0.00665 -0.00667 2.15475 A35 2.07287 0.00088 0.00000 0.01094 0.01094 2.08380 A36 2.03587 -0.00014 0.00000 -0.00305 -0.00306 2.03281 A37 2.12583 0.00100 0.00000 -0.00351 -0.00351 2.12232 A38 2.06288 -0.00075 0.00000 0.00279 0.00279 2.06566 A39 2.07165 -0.00024 0.00000 -0.00015 -0.00015 2.07150 A40 2.12520 -0.00043 0.00000 -0.00508 -0.00509 2.12011 A41 2.06744 0.00000 0.00000 0.00251 0.00249 2.06993 A42 2.07323 0.00032 0.00000 0.00050 0.00048 2.07370 D1 -1.26180 0.00100 0.00000 0.04592 0.04594 -1.21586 D2 2.87196 0.00081 0.00000 0.06631 0.06632 2.93827 D3 0.85552 0.00048 0.00000 0.06329 0.06332 0.91884 D4 0.89037 0.00056 0.00000 0.03993 0.03989 0.93026 D5 -1.25906 0.00037 0.00000 0.06032 0.06027 -1.19879 D6 3.00769 0.00003 0.00000 0.05730 0.05727 3.06496 D7 2.88775 0.00056 0.00000 0.04015 0.04014 2.92789 D8 0.73831 0.00036 0.00000 0.06053 0.06052 0.79883 D9 -1.27812 0.00003 0.00000 0.05751 0.05752 -1.22060 D10 0.36527 0.00008 0.00000 -0.03521 -0.03532 0.32995 D11 2.50386 0.00024 0.00000 -0.02170 -0.02175 2.48210 D12 -1.78470 0.00030 0.00000 -0.01871 -0.01876 -1.80346 D13 -1.78822 0.00021 0.00000 -0.02672 -0.02676 -1.81497 D14 0.35037 0.00037 0.00000 -0.01321 -0.01319 0.33718 D15 2.34500 0.00043 0.00000 -0.01021 -0.01020 2.33480 D16 2.49968 0.00020 0.00000 -0.02874 -0.02880 2.47088 D17 -1.64492 0.00035 0.00000 -0.01522 -0.01524 -1.66015 D18 0.34971 0.00042 0.00000 -0.01223 -0.01225 0.33746 D19 2.98175 -0.00096 0.00000 -0.02036 -0.02040 2.96135 D20 -0.62028 -0.00039 0.00000 -0.03616 -0.03618 -0.65646 D21 -1.15545 -0.00089 0.00000 -0.04263 -0.04266 -1.19811 D22 1.52570 -0.00032 0.00000 -0.05843 -0.05844 1.46726 D23 0.86980 -0.00081 0.00000 -0.03924 -0.03927 0.83053 D24 -2.73223 -0.00024 0.00000 -0.05504 -0.05505 -2.78728 D25 0.30182 0.00016 0.00000 -0.03735 -0.03736 0.26446 D26 -2.71515 0.00102 0.00000 -0.02478 -0.02478 -2.73993 D27 -2.36992 -0.00049 0.00000 -0.02162 -0.02165 -2.39157 D28 0.89630 0.00037 0.00000 -0.00904 -0.00907 0.88723 D29 -3.00192 -0.00006 0.00000 -0.01563 -0.01553 -3.01745 D30 1.14850 -0.00058 0.00000 -0.02407 -0.02401 1.12449 D31 -0.86319 -0.00025 0.00000 -0.02378 -0.02373 -0.88691 D32 0.59607 0.00052 0.00000 -0.00026 -0.00025 0.59582 D33 -1.53670 0.00000 0.00000 -0.00870 -0.00873 -1.54543 D34 2.73480 0.00032 0.00000 -0.00841 -0.00844 2.72636 D35 2.61209 0.00096 0.00000 0.01638 0.01636 2.62846 D36 -0.35069 0.00034 0.00000 0.00817 0.00816 -0.34253 D37 -0.99622 0.00001 0.00000 -0.00271 -0.00274 -0.99896 D38 2.32418 -0.00060 0.00000 -0.01093 -0.01094 2.31324 D39 0.76261 0.00104 0.00000 0.02045 0.02037 0.78298 D40 -1.36820 0.00017 0.00000 0.00474 0.00467 -1.36353 D41 2.92114 0.00059 0.00000 0.00478 0.00471 2.92585 D42 2.91180 0.00057 0.00000 0.02211 0.02211 2.93391 D43 0.78099 -0.00031 0.00000 0.00640 0.00641 0.78740 D44 -1.21285 0.00011 0.00000 0.00644 0.00645 -1.20640 D45 -1.36858 0.00043 0.00000 0.02162 0.02161 -1.34697 D46 2.78380 -0.00044 0.00000 0.00591 0.00591 2.78971 D47 0.78996 -0.00002 0.00000 0.00596 0.00595 0.79590 D48 0.66530 0.00008 0.00000 0.01899 0.01898 0.68429 D49 -2.67764 -0.00054 0.00000 0.00723 0.00724 -2.67040 D50 -2.35473 0.00088 0.00000 0.03090 0.03087 -2.32386 D51 0.58551 0.00026 0.00000 0.01914 0.01913 0.60464 D52 -0.67710 -0.00049 0.00000 -0.00112 -0.00107 -0.67817 D53 2.69550 -0.00051 0.00000 0.00316 0.00321 2.69871 D54 2.28916 0.00021 0.00000 0.00827 0.00825 2.29741 D55 -0.62143 0.00019 0.00000 0.01255 0.01253 -0.60890 D56 0.04745 -0.00064 0.00000 -0.00741 -0.00737 0.04008 D57 -2.89214 0.00002 0.00000 0.00417 0.00417 -2.88797 D58 2.95692 -0.00068 0.00000 -0.01133 -0.01130 2.94562 D59 0.01733 -0.00002 0.00000 0.00024 0.00025 0.01758 Item Value Threshold Converged? Maximum Force 0.010453 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.121672 0.001800 NO RMS Displacement 0.021346 0.001200 NO Predicted change in Energy=-4.610909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312753 1.455292 0.488615 2 6 0 -2.543195 0.840400 -0.193900 3 6 0 -3.808099 1.219844 0.524040 4 6 0 -3.678397 3.300362 0.750212 5 6 0 -2.465403 3.743984 -0.019116 6 6 0 -1.184066 2.984256 0.356386 7 1 0 -5.176261 0.272043 -0.846545 8 1 0 -1.323992 1.184097 1.563365 9 1 0 -2.438542 -0.263716 -0.225593 10 6 0 -5.063420 0.965924 -0.013549 11 6 0 -4.936209 3.793449 0.414300 12 1 0 -2.298036 4.831749 0.127499 13 1 0 -0.790259 3.387219 1.310561 14 6 0 -6.131103 3.070976 0.607231 15 6 0 -6.199450 1.704688 0.377855 16 1 0 -5.013054 4.715409 -0.166262 17 1 0 -7.060665 3.629234 0.725224 18 1 0 -7.179216 1.232435 0.305779 19 1 0 -3.495331 2.991452 1.783718 20 1 0 -3.729186 1.260312 1.617355 21 1 0 -2.589789 1.167470 -1.252459 22 1 0 -0.399295 0.983300 0.076568 23 1 0 -0.413075 3.216915 -0.405270 24 1 0 -2.658417 3.618138 -1.105863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535548 0.000000 3 C 2.506680 1.503130 0.000000 4 C 3.011475 2.869049 2.096791 0.000000 5 C 2.612375 2.909879 2.910177 1.503336 0.000000 6 C 1.540057 2.597338 3.166514 2.544937 1.536233 7 H 4.255517 2.771644 2.156083 3.736836 4.481937 8 H 1.108494 2.166233 2.693003 3.268488 3.218709 9 H 2.175427 1.109517 2.153738 3.897702 4.013105 10 C 3.815646 2.529786 1.388995 2.819791 3.803595 11 C 4.312996 3.849276 2.812138 1.392144 2.509019 12 H 3.535767 4.011766 3.934895 2.153675 1.110289 13 H 2.163547 3.438382 3.797827 2.943276 2.168278 14 C 5.083404 4.300042 2.971524 2.467555 3.779233 15 C 4.894311 3.800277 2.444382 3.006748 4.273104 16 H 4.974882 4.595287 3.761304 2.150254 2.730539 17 H 6.149838 5.387942 4.052755 3.398312 4.656570 18 H 5.873541 4.679322 3.378198 4.090180 5.351024 19 H 2.966602 3.073201 2.196181 1.094108 2.208453 20 H 2.674177 2.205345 1.096906 2.217277 3.231689 21 H 2.178303 1.108915 2.154755 3.121696 2.859201 22 H 1.107685 2.165613 3.446176 4.071251 3.449541 23 H 2.170660 3.198424 4.046987 3.464741 2.153827 24 H 3.005174 2.925881 3.119321 2.141578 1.110905 6 7 8 9 10 6 C 0.000000 7 H 4.974009 0.000000 8 H 2.171854 4.634596 0.000000 9 H 3.530118 2.857923 2.557099 0.000000 10 C 4.388611 1.089994 4.064183 2.906366 0.000000 11 C 3.838844 3.748020 4.601867 4.807119 2.862540 12 H 2.169458 5.479403 4.039287 5.109616 4.755192 13 H 1.108111 5.796071 2.280905 4.290213 5.086830 14 C 4.954151 3.295332 5.251935 5.044678 2.440606 15 C 5.176083 2.144421 5.044457 4.287563 1.410508 16 H 4.234524 4.498102 5.391748 5.605650 3.752931 17 H 5.923382 4.158385 6.292106 6.117445 3.409984 18 H 6.246059 2.502405 5.988949 4.999481 2.156290 19 H 2.716482 4.139927 2.833691 3.968659 3.129191 20 H 3.322599 3.023492 2.407008 2.717514 2.127602 21 H 2.804488 2.767019 3.087294 1.767943 2.773873 22 H 2.167485 4.917055 1.762370 2.409331 4.665028 23 H 1.108458 5.617378 2.972817 4.031078 5.181324 24 H 2.171103 4.195609 3.850977 3.986478 3.743184 11 12 13 14 15 11 C 0.000000 12 H 2.849610 0.000000 13 H 4.261127 2.399936 0.000000 14 C 1.409596 4.245334 5.396229 0.000000 15 C 2.441317 5.006218 5.741097 1.387093 0.000000 16 H 1.092230 2.733340 4.666593 2.133655 3.281469 17 H 2.153359 4.948329 6.302316 1.090716 2.136874 18 H 3.406120 6.067352 6.816997 2.137673 1.090026 19 H 2.143510 2.750140 2.774513 2.887514 3.308243 20 H 3.053036 4.125897 3.640762 3.173020 2.799292 21 H 3.896093 3.926366 3.838576 4.429750 3.997022 22 H 5.347391 4.291664 2.730278 6.123203 5.852604 23 H 4.632799 2.538624 1.765034 5.808812 6.031771 24 H 2.744079 1.767458 3.063077 3.910707 4.289712 16 17 18 19 20 16 H 0.000000 17 H 2.483393 0.000000 18 H 4.128703 2.436110 0.000000 19 H 3.012961 3.773431 4.341595 0.000000 20 H 4.094789 4.184070 3.691031 1.754768 0.000000 21 H 4.431693 5.473596 4.847181 3.655857 3.089123 22 H 5.939223 7.196915 6.788367 4.066015 3.679530 23 H 4.843802 6.755626 7.086919 3.787190 4.349242 24 H 2.762457 4.767892 5.303012 3.072920 3.757899 21 22 23 24 21 H 0.000000 22 H 2.568753 0.000000 23 H 3.107417 2.285037 0.000000 24 H 2.456007 3.666626 2.386079 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334395 -0.756877 0.308395 2 6 0 1.143170 -1.468867 -0.348842 3 6 0 -0.152665 -1.069777 0.299953 4 6 0 -0.092574 1.025664 0.345196 5 6 0 1.127930 1.439878 -0.428636 6 6 0 2.420431 0.758105 0.045325 7 1 0 -1.451724 -2.177767 -1.016670 8 1 0 2.300643 -0.933481 1.402210 9 1 0 1.282089 -2.567524 -0.280408 10 6 0 -1.383828 -1.410533 -0.245419 11 6 0 -1.354625 1.446182 -0.065238 12 1 0 1.258004 2.541175 -0.374165 13 1 0 2.774398 1.255444 0.970134 14 6 0 -2.532112 0.704628 0.159670 15 6 0 -2.552447 -0.677965 0.049887 16 1 0 -1.442729 2.310961 -0.726572 17 1 0 -3.481154 1.240367 0.203960 18 1 0 -3.514993 -1.186479 -0.005582 19 1 0 0.070132 0.814262 1.406285 20 1 0 -0.106317 -0.931507 1.387122 21 1 0 1.116984 -1.237109 -1.432952 22 1 0 3.273144 -1.232911 -0.036724 23 1 0 3.205489 0.948494 -0.713697 24 1 0 0.969979 1.213445 -1.504689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4168347 1.1047192 0.8117630 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8097089856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000764 -0.000095 -0.002991 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872324900453E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0025 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 0.000100021 -0.000080934 0.000014721 2 6 -0.000073605 -0.000073226 0.000024763 3 6 0.000067849 0.000041046 -0.000261632 4 6 -0.000160404 0.000178716 0.000185175 5 6 -0.000028263 0.000124931 -0.000019020 6 6 -0.000019058 0.000047689 0.000051467 7 1 -0.000004040 0.000031347 -0.000020845 8 1 0.000090608 -0.000056007 -0.000018995 9 1 -0.000029474 -0.000004801 0.000096312 10 6 -0.000049994 0.000022638 0.000138285 11 6 0.000328699 -0.000097006 -0.000105745 12 1 -0.000025874 -0.000008747 -0.000003866 13 1 -0.000062078 0.000002742 0.000015273 14 6 -0.000109993 -0.000018602 0.000025654 15 6 -0.000025701 -0.000074246 -0.000060248 16 1 -0.000026010 -0.000010787 -0.000009530 17 1 0.000008562 0.000019125 0.000006755 18 1 -0.000001062 0.000011612 0.000014848 19 1 -0.000006007 0.000047704 0.000033995 20 1 -0.000004414 -0.000020678 -0.000001616 21 1 0.000027044 -0.000099303 -0.000035336 22 1 -0.000025464 0.000045068 -0.000111041 23 1 0.000031194 -0.000001528 0.000038241 24 1 -0.000002536 -0.000026752 0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328699 RMS 0.000079444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205112 RMS 0.000053241 Search for a saddle point. Step number 40 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 30 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08152 0.00032 0.00330 0.00512 0.01186 Eigenvalues --- 0.01510 0.01810 0.02141 0.02300 0.02575 Eigenvalues --- 0.02740 0.02886 0.02946 0.03011 0.03273 Eigenvalues --- 0.03383 0.03499 0.04117 0.04336 0.05333 Eigenvalues --- 0.06016 0.07032 0.07458 0.07650 0.07799 Eigenvalues --- 0.08285 0.08978 0.09230 0.09975 0.10843 Eigenvalues --- 0.10933 0.11207 0.11290 0.11555 0.11915 Eigenvalues --- 0.12778 0.13391 0.15474 0.15715 0.18777 Eigenvalues --- 0.19515 0.21274 0.25164 0.25290 0.25330 Eigenvalues --- 0.25345 0.25437 0.25546 0.26713 0.26781 Eigenvalues --- 0.27149 0.27237 0.27463 0.27485 0.27766 Eigenvalues --- 0.29698 0.33357 0.35851 0.39505 0.40380 Eigenvalues --- 0.41684 0.45739 0.48931 0.50910 0.73605 Eigenvalues --- 0.75539 Eigenvectors required to have negative eigenvalues: D27 D38 D28 D37 D19 1 0.31780 -0.29590 0.28593 -0.25243 0.21676 D30 D24 D29 D22 D31 1 -0.19280 -0.18687 -0.18294 -0.18040 -0.17657 RFO step: Lambda0=1.944595052D-07 Lambda=-6.97801633D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03891208 RMS(Int)= 0.00092363 Iteration 2 RMS(Cart)= 0.00121472 RMS(Int)= 0.00021746 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00021746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90177 0.00014 0.00000 -0.00035 -0.00041 2.90135 R2 2.91029 0.00017 0.00000 0.00137 0.00118 2.91147 R3 2.09475 -0.00001 0.00000 0.00001 0.00001 2.09476 R4 2.09322 0.00000 0.00000 0.00046 0.00046 2.09368 R5 2.84050 -0.00004 0.00000 0.00006 0.00009 2.84059 R6 2.09668 0.00000 0.00000 0.00107 0.00107 2.09775 R7 2.09555 0.00000 0.00000 0.00018 0.00018 2.09572 R8 2.62482 0.00001 0.00000 0.00042 0.00039 2.62521 R9 2.07285 0.00000 0.00000 -0.00063 -0.00063 2.07222 R10 2.84089 0.00000 0.00000 -0.00088 -0.00081 2.84008 R11 2.63077 -0.00021 0.00000 -0.00046 -0.00053 2.63024 R12 2.06756 0.00002 0.00000 0.00062 0.00062 2.06818 R13 2.90306 0.00008 0.00000 -0.00121 -0.00130 2.90176 R14 2.09814 -0.00001 0.00000 0.00003 0.00003 2.09817 R15 2.09931 0.00000 0.00000 -0.00041 -0.00041 2.09890 R16 2.09403 -0.00001 0.00000 0.00004 0.00004 2.09407 R17 2.09468 0.00000 0.00000 0.00027 0.00027 2.09495 R18 2.05979 0.00000 0.00000 0.00065 0.00065 2.06044 R19 2.66547 0.00002 0.00000 0.00080 0.00088 2.66636 R20 2.66375 0.00012 0.00000 0.00048 0.00058 2.66433 R21 2.06402 0.00000 0.00000 -0.00053 -0.00053 2.06349 R22 2.62123 0.00007 0.00000 -0.00274 -0.00256 2.61867 R23 2.06115 0.00000 0.00000 -0.00003 -0.00003 2.06113 R24 2.05985 -0.00001 0.00000 0.00035 0.00035 2.06021 A1 2.01125 0.00004 0.00000 0.00753 0.00644 2.01768 A2 1.90165 0.00002 0.00000 -0.00175 -0.00141 1.90024 A3 1.90163 -0.00005 0.00000 -0.00381 -0.00349 1.89814 A4 1.90391 -0.00005 0.00000 -0.00160 -0.00134 1.90256 A5 1.89884 0.00003 0.00000 -0.00094 -0.00053 1.89831 A6 1.83877 0.00001 0.00000 -0.00006 -0.00023 1.83854 A7 1.94006 -0.00003 0.00000 0.00801 0.00755 1.94761 A8 1.91304 0.00001 0.00000 -0.00339 -0.00314 1.90990 A9 1.91756 0.00002 0.00000 -0.00079 -0.00078 1.91678 A10 1.92221 0.00003 0.00000 -0.00363 -0.00341 1.91880 A11 1.92424 -0.00002 0.00000 -0.00019 -0.00013 1.92411 A12 1.84440 -0.00001 0.00000 -0.00053 -0.00059 1.84381 A13 2.12883 0.00016 0.00000 -0.00361 -0.00334 2.12549 A14 2.00958 -0.00008 0.00000 -0.00025 -0.00037 2.00921 A15 2.04601 -0.00007 0.00000 0.00273 0.00266 2.04867 A16 2.09556 -0.00006 0.00000 0.00464 0.00499 2.10055 A17 2.01719 0.00003 0.00000 0.00052 0.00033 2.01751 A18 2.07043 0.00004 0.00000 -0.00374 -0.00383 2.06660 A19 1.98446 0.00001 0.00000 -0.00631 -0.00693 1.97753 A20 1.92107 -0.00006 0.00000 0.00044 0.00064 1.92171 A21 1.90393 0.00003 0.00000 0.00282 0.00300 1.90693 A22 1.90339 0.00008 0.00000 0.00052 0.00082 1.90421 A23 1.90499 -0.00008 0.00000 0.00251 0.00255 1.90755 A24 1.84041 0.00001 0.00000 0.00056 0.00048 1.84088 A25 2.02892 0.00006 0.00000 0.00334 0.00214 2.03106 A26 1.89314 0.00003 0.00000 0.00060 0.00095 1.89409 A27 1.90234 -0.00006 0.00000 -0.00199 -0.00162 1.90072 A28 1.90398 -0.00005 0.00000 -0.00128 -0.00093 1.90306 A29 1.88429 0.00001 0.00000 -0.00041 -0.00003 1.88426 A30 1.84228 0.00001 0.00000 -0.00062 -0.00080 1.84148 A31 2.10101 -0.00004 0.00000 -0.00225 -0.00215 2.09886 A32 2.12322 0.00009 0.00000 0.00519 0.00497 2.12818 A33 2.05116 -0.00005 0.00000 -0.00351 -0.00340 2.04776 A34 2.15475 -0.00001 0.00000 -0.00378 -0.00404 2.15071 A35 2.08380 0.00004 0.00000 0.00213 0.00223 2.08604 A36 2.03281 -0.00003 0.00000 0.00223 0.00236 2.03517 A37 2.12232 0.00003 0.00000 -0.00059 -0.00052 2.12180 A38 2.06566 -0.00002 0.00000 0.00010 0.00006 2.06572 A39 2.07150 0.00000 0.00000 0.00105 0.00104 2.07254 A40 2.12011 0.00002 0.00000 0.00047 0.00052 2.12063 A41 2.06993 0.00000 0.00000 -0.00117 -0.00119 2.06874 A42 2.07370 -0.00002 0.00000 0.00036 0.00034 2.07404 D1 -1.21586 0.00011 0.00000 0.05640 0.05663 -1.15923 D2 2.93827 0.00009 0.00000 0.05798 0.05808 2.99636 D3 0.91884 0.00008 0.00000 0.06100 0.06103 0.97987 D4 0.93026 0.00009 0.00000 0.05830 0.05836 0.98863 D5 -1.19879 0.00006 0.00000 0.05988 0.05982 -1.13898 D6 3.06496 0.00006 0.00000 0.06291 0.06276 3.12772 D7 2.92789 0.00009 0.00000 0.05526 0.05549 2.98338 D8 0.79883 0.00006 0.00000 0.05685 0.05694 0.85578 D9 -1.22060 0.00005 0.00000 0.05987 0.05989 -1.16071 D10 0.32995 0.00001 0.00000 -0.09507 -0.09509 0.23486 D11 2.48210 0.00000 0.00000 -0.09388 -0.09400 2.38810 D12 -1.80346 0.00000 0.00000 -0.09534 -0.09529 -1.89875 D13 -1.81497 -0.00001 0.00000 -0.09691 -0.09680 -1.91177 D14 0.33718 -0.00002 0.00000 -0.09572 -0.09571 0.24147 D15 2.33480 -0.00002 0.00000 -0.09717 -0.09699 2.23781 D16 2.47088 -0.00001 0.00000 -0.09548 -0.09553 2.37535 D17 -1.66015 -0.00002 0.00000 -0.09429 -0.09444 -1.75459 D18 0.33746 -0.00002 0.00000 -0.09575 -0.09572 0.24174 D19 2.96135 -0.00003 0.00000 0.01246 0.01216 2.97352 D20 -0.65646 -0.00002 0.00000 0.01073 0.01058 -0.64587 D21 -1.19811 -0.00002 0.00000 0.01107 0.01090 -1.18721 D22 1.46726 -0.00001 0.00000 0.00933 0.00932 1.47659 D23 0.83053 -0.00003 0.00000 0.00817 0.00809 0.83862 D24 -2.78728 -0.00001 0.00000 0.00643 0.00652 -2.78077 D25 0.26446 -0.00002 0.00000 0.00518 0.00524 0.26970 D26 -2.73993 0.00002 0.00000 0.01044 0.01055 -2.72938 D27 -2.39157 -0.00004 0.00000 0.00776 0.00768 -2.38389 D28 0.88723 0.00001 0.00000 0.01302 0.01299 0.90021 D29 -3.01745 0.00013 0.00000 -0.00650 -0.00617 -3.02362 D30 1.12449 0.00006 0.00000 -0.00299 -0.00278 1.12170 D31 -0.88691 0.00006 0.00000 -0.00551 -0.00542 -0.89234 D32 0.59582 0.00009 0.00000 -0.00853 -0.00835 0.58747 D33 -1.54543 0.00002 0.00000 -0.00502 -0.00496 -1.55039 D34 2.72636 0.00002 0.00000 -0.00754 -0.00760 2.71876 D35 2.62846 -0.00001 0.00000 0.01048 0.01044 2.63890 D36 -0.34253 -0.00004 0.00000 0.00611 0.00613 -0.33641 D37 -0.99896 0.00002 0.00000 0.01378 0.01387 -0.98509 D38 2.31324 -0.00001 0.00000 0.00942 0.00955 2.32279 D39 0.78298 0.00006 0.00000 0.07381 0.07369 0.85667 D40 -1.36353 0.00002 0.00000 0.07161 0.07161 -1.29192 D41 2.92585 0.00003 0.00000 0.07321 0.07304 2.99889 D42 2.93391 0.00005 0.00000 0.07034 0.07030 3.00421 D43 0.78740 0.00002 0.00000 0.06814 0.06822 0.85562 D44 -1.20640 0.00002 0.00000 0.06974 0.06964 -1.13676 D45 -1.34697 0.00006 0.00000 0.07265 0.07270 -1.27427 D46 2.78971 0.00003 0.00000 0.07045 0.07062 2.86032 D47 0.79590 0.00003 0.00000 0.07205 0.07204 0.86795 D48 0.68429 -0.00004 0.00000 0.00082 0.00073 0.68502 D49 -2.67040 -0.00005 0.00000 -0.00097 -0.00099 -2.67139 D50 -2.32386 0.00001 0.00000 0.00586 0.00582 -2.31803 D51 0.60464 -0.00001 0.00000 0.00407 0.00410 0.60874 D52 -0.67817 -0.00006 0.00000 -0.00111 -0.00095 -0.67912 D53 2.69871 -0.00007 0.00000 -0.00399 -0.00390 2.69480 D54 2.29741 -0.00003 0.00000 0.00316 0.00326 2.30067 D55 -0.60890 -0.00004 0.00000 0.00027 0.00031 -0.60859 D56 0.04008 -0.00006 0.00000 -0.00971 -0.00967 0.03041 D57 -2.88797 -0.00005 0.00000 -0.00773 -0.00776 -2.89573 D58 2.94562 -0.00006 0.00000 -0.00693 -0.00683 2.93879 D59 0.01758 -0.00004 0.00000 -0.00496 -0.00492 0.01265 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.170081 0.001800 NO RMS Displacement 0.038883 0.001200 NO Predicted change in Energy=-4.059767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300328 1.448068 0.457462 2 6 0 -2.548133 0.842823 -0.201243 3 6 0 -3.802582 1.228169 0.531837 4 6 0 -3.684942 3.310757 0.740324 5 6 0 -2.462325 3.740278 -0.020889 6 6 0 -1.191944 2.983588 0.393167 7 1 0 -5.182946 0.256596 -0.808219 8 1 0 -1.263478 1.127604 1.517991 9 1 0 -2.451003 -0.262625 -0.230190 10 6 0 -5.063803 0.964309 0.012625 11 6 0 -4.940128 3.798295 0.388049 12 1 0 -2.294875 4.830115 0.109453 13 1 0 -0.856384 3.354534 1.381983 14 6 0 -6.134545 3.078300 0.594948 15 6 0 -6.199550 1.708408 0.396357 16 1 0 -5.015251 4.708647 -0.210259 17 1 0 -7.064825 3.637676 0.701286 18 1 0 -7.178127 1.231126 0.340174 19 1 0 -3.514627 3.013951 1.779885 20 1 0 -3.707006 1.279233 1.623042 21 1 0 -2.608228 1.165564 -1.260549 22 1 0 -0.399569 1.007165 -0.013435 23 1 0 -0.384694 3.257292 -0.315655 24 1 0 -2.637922 3.595357 -1.107992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535329 0.000000 3 C 2.512998 1.503176 0.000000 4 C 3.039080 2.875689 2.096301 0.000000 5 C 2.614055 2.904331 2.900428 1.502906 0.000000 6 C 1.540683 2.602970 3.148993 2.538228 1.535543 7 H 4.253973 2.766645 2.155252 3.737634 4.489734 8 H 1.108502 2.164996 2.725741 3.351778 3.260591 9 H 2.173337 1.110084 2.151724 3.903020 4.008388 10 C 3.820425 2.527665 1.389202 2.817201 3.804578 11 C 4.333189 3.847561 2.814291 1.391863 2.511991 12 H 3.542383 4.007390 3.927544 2.153772 1.110303 13 H 2.164818 3.417209 3.731522 2.900756 2.167001 14 C 5.103549 4.300422 2.977418 2.464898 3.781886 15 C 4.906515 3.799895 2.448354 3.001514 4.274276 16 H 4.987773 4.585995 3.759654 2.151145 2.736974 17 H 6.171163 5.387603 4.059146 3.395881 4.659942 18 H 5.882970 4.677686 3.380983 4.085012 5.353970 19 H 3.017269 3.093990 2.197625 1.094434 2.208546 20 H 2.679400 2.204872 1.096572 2.215122 3.210682 21 H 2.177608 1.109010 2.154774 3.124846 2.861328 22 H 1.107929 2.163009 3.453499 4.082691 3.424168 23 H 2.170112 3.243952 4.064178 3.465486 2.153304 24 H 2.975005 2.899431 3.106291 2.143250 1.110689 6 7 8 9 10 6 C 0.000000 7 H 4.980755 0.000000 8 H 2.171410 4.640274 0.000000 9 H 3.537189 2.840285 2.529642 0.000000 10 C 4.383332 1.090339 4.090875 2.896730 0.000000 11 C 3.835708 3.746152 4.682640 4.803024 2.861419 12 H 2.169473 5.486361 4.093452 5.106441 4.756132 13 H 1.108132 5.754420 2.267916 4.269163 5.028985 14 C 4.947625 3.291873 5.327712 5.040943 2.440194 15 C 5.167419 2.142952 5.095116 4.281253 1.410976 16 H 4.237644 4.495157 5.466856 5.593685 3.751280 17 H 5.917221 4.153526 6.373625 6.112883 3.409580 18 H 6.237653 2.499852 6.031670 4.990221 2.156118 19 H 2.705322 4.133349 2.948655 3.988439 3.118362 20 H 3.277645 3.022453 2.450481 2.718334 2.129206 21 H 2.836521 2.767671 3.087083 1.768074 2.773324 22 H 2.167817 4.906703 1.762416 2.422340 4.664503 23 H 1.108600 5.680671 2.944501 4.082494 5.221073 24 H 2.172232 4.208840 3.856771 3.960997 3.750079 11 12 13 14 15 11 C 0.000000 12 H 2.853003 0.000000 13 H 4.226321 2.421968 0.000000 14 C 1.409905 4.248249 5.343661 0.000000 15 C 2.440050 5.007380 5.677201 1.385738 0.000000 16 H 1.091951 2.741790 4.654571 2.135230 3.282070 17 H 2.153660 4.952231 6.252060 1.090702 2.136296 18 H 3.406066 6.070593 6.749715 2.136826 1.090214 19 H 2.141134 2.752561 2.709351 2.876140 3.290501 20 H 3.064550 4.110210 3.534265 3.191639 2.811000 21 H 3.884187 3.924797 3.852729 4.419993 3.992194 22 H 5.344929 4.268751 2.768756 6.127779 5.856573 23 H 4.641106 2.510634 1.764630 5.824262 6.059584 24 H 2.753084 1.767620 3.071131 3.923483 4.302190 16 17 18 19 20 16 H 0.000000 17 H 2.485688 0.000000 18 H 4.132089 2.436128 0.000000 19 H 3.014057 3.762487 4.321164 0.000000 20 H 4.102849 4.205571 3.700911 1.752385 0.000000 21 H 4.410250 5.460897 4.842581 3.671829 3.087934 22 H 5.919816 7.201114 6.791468 4.116645 3.700165 23 H 4.853823 6.767792 7.119423 3.774518 4.325393 24 H 2.774352 4.782546 5.319796 3.073512 3.737100 21 22 23 24 21 H 0.000000 22 H 2.541369 0.000000 23 H 3.195662 2.270381 0.000000 24 H 2.434759 3.592633 2.412286 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351387 -0.759640 0.275971 2 6 0 1.144569 -1.463255 -0.361015 3 6 0 -0.142987 -1.063745 0.303914 4 6 0 -0.102711 1.031899 0.337620 5 6 0 1.125992 1.440303 -0.425413 6 6 0 2.409010 0.767978 0.084230 7 1 0 -1.450011 -2.194235 -0.984026 8 1 0 2.368508 -0.988304 1.360496 9 1 0 1.280242 -2.562938 -0.293376 10 6 0 -1.378914 -1.416179 -0.223492 11 6 0 -1.363129 1.441950 -0.087218 12 1 0 1.252237 2.542624 -0.383878 13 1 0 2.702968 1.232700 1.046300 14 6 0 -2.537705 0.698748 0.149113 15 6 0 -2.550058 -0.684444 0.066055 16 1 0 -1.452015 2.295459 -0.762479 17 1 0 -3.489255 1.230733 0.183387 18 1 0 -3.509708 -1.200175 0.025307 19 1 0 0.047538 0.829905 1.402707 20 1 0 -0.080792 -0.917720 1.388940 21 1 0 1.104114 -1.233069 -1.445119 22 1 0 3.279930 -1.205360 -0.132255 23 1 0 3.226577 1.010454 -0.624137 24 1 0 0.986947 1.198239 -1.500449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183677 1.1037055 0.8106540 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7624798082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000375 -0.000100 -0.001737 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871903409645E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0025 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 -0.000099468 -0.000069012 0.000126215 2 6 -0.000148479 -0.000316836 -0.000043174 3 6 -0.000073315 -0.000123151 -0.000112259 4 6 -0.000517581 0.000235330 0.000103718 5 6 -0.000097627 0.000129175 0.000073649 6 6 0.000340148 0.000093781 -0.000143041 7 1 0.000011070 0.000030013 -0.000006362 8 1 0.000005268 0.000027296 -0.000015597 9 1 0.000055394 0.000041632 -0.000055808 10 6 0.000009687 0.000047790 -0.000018330 11 6 0.000640046 -0.000018502 -0.000071519 12 1 -0.000006824 -0.000013827 -0.000008617 13 1 -0.000087557 0.000029562 0.000026295 14 6 -0.000067903 0.001033383 0.000204856 15 6 0.000061565 -0.001238509 -0.000146515 16 1 -0.000007099 -0.000082846 -0.000056820 17 1 -0.000007451 0.000021516 0.000035214 18 1 0.000019887 -0.000007052 -0.000006898 19 1 0.000067812 0.000046505 0.000034156 20 1 -0.000001009 0.000096493 0.000029512 21 1 -0.000065142 0.000041052 0.000035287 22 1 -0.000063626 0.000021514 -0.000070857 23 1 0.000042548 -0.000002444 0.000075716 24 1 -0.000010342 -0.000022863 0.000011180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238509 RMS 0.000231695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219910 RMS 0.000136094 Search for a saddle point. Step number 41 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 29 30 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08024 0.00022 0.00407 0.00483 0.01235 Eigenvalues --- 0.01527 0.01803 0.02136 0.02303 0.02568 Eigenvalues --- 0.02756 0.02877 0.02948 0.03011 0.03284 Eigenvalues --- 0.03386 0.03499 0.04106 0.04345 0.05299 Eigenvalues --- 0.06046 0.07033 0.07462 0.07651 0.07801 Eigenvalues --- 0.08287 0.08985 0.09228 0.10002 0.10825 Eigenvalues --- 0.10925 0.11202 0.11312 0.11557 0.11927 Eigenvalues --- 0.12806 0.13434 0.15673 0.15847 0.18816 Eigenvalues --- 0.19500 0.21294 0.25172 0.25293 0.25331 Eigenvalues --- 0.25347 0.25440 0.25552 0.26750 0.26779 Eigenvalues --- 0.27164 0.27252 0.27466 0.27498 0.27767 Eigenvalues --- 0.29698 0.33408 0.35856 0.39558 0.40459 Eigenvalues --- 0.41601 0.45769 0.48885 0.50936 0.73609 Eigenvalues --- 0.75489 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33103 -0.29892 0.28911 0.24075 -0.23540 D21 D23 D30 D29 D31 1 -0.19958 -0.19290 0.18863 0.17658 0.17079 RFO step: Lambda0=6.007464835D-07 Lambda=-3.44221816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03341579 RMS(Int)= 0.00057789 Iteration 2 RMS(Cart)= 0.00077050 RMS(Int)= 0.00012343 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00012343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90135 0.00017 0.00000 -0.00008 -0.00011 2.90124 R2 2.91147 0.00026 0.00000 0.00126 0.00116 2.91263 R3 2.09476 -0.00002 0.00000 -0.00037 -0.00037 2.09440 R4 2.09368 -0.00003 0.00000 0.00027 0.00027 2.09395 R5 2.84059 -0.00012 0.00000 -0.00015 -0.00013 2.84047 R6 2.09775 -0.00004 0.00000 -0.00024 -0.00024 2.09752 R7 2.09572 -0.00002 0.00000 0.00039 0.00039 2.09611 R8 2.62521 -0.00020 0.00000 0.00034 0.00033 2.62554 R9 2.07222 0.00003 0.00000 -0.00043 -0.00043 2.07179 R10 2.84008 -0.00001 0.00000 0.00070 0.00073 2.84081 R11 2.63024 -0.00048 0.00000 -0.00271 -0.00275 2.62749 R12 2.06818 0.00003 0.00000 0.00060 0.00060 2.06878 R13 2.90176 0.00012 0.00000 -0.00022 -0.00027 2.90148 R14 2.09817 -0.00002 0.00000 -0.00012 -0.00012 2.09805 R15 2.09890 -0.00001 0.00000 -0.00049 -0.00049 2.09841 R16 2.09407 0.00001 0.00000 0.00032 0.00032 2.09439 R17 2.09495 -0.00002 0.00000 -0.00058 -0.00058 2.09437 R18 2.06044 -0.00002 0.00000 0.00033 0.00033 2.06077 R19 2.66636 -0.00015 0.00000 -0.00067 -0.00062 2.66573 R20 2.66433 0.00022 0.00000 0.00074 0.00079 2.66513 R21 2.06349 -0.00004 0.00000 -0.00051 -0.00051 2.06298 R22 2.61867 0.00122 0.00000 0.00364 0.00373 2.62240 R23 2.06113 0.00002 0.00000 -0.00058 -0.00058 2.06055 R24 2.06021 -0.00001 0.00000 -0.00029 -0.00029 2.05991 A1 2.01768 0.00030 0.00000 0.00433 0.00374 2.02143 A2 1.90024 -0.00007 0.00000 -0.00032 -0.00013 1.90011 A3 1.89814 -0.00012 0.00000 -0.00365 -0.00348 1.89466 A4 1.90256 -0.00008 0.00000 -0.00104 -0.00091 1.90165 A5 1.89831 -0.00010 0.00000 -0.00075 -0.00051 1.89780 A6 1.83854 0.00007 0.00000 0.00117 0.00108 1.83962 A7 1.94761 -0.00008 0.00000 0.00229 0.00201 1.94961 A8 1.90990 0.00000 0.00000 -0.00119 -0.00107 1.90883 A9 1.91678 0.00005 0.00000 -0.00030 -0.00027 1.91651 A10 1.91880 0.00009 0.00000 0.00229 0.00243 1.92123 A11 1.92411 -0.00003 0.00000 -0.00299 -0.00296 1.92115 A12 1.84381 -0.00001 0.00000 -0.00023 -0.00027 1.84354 A13 2.12549 -0.00001 0.00000 -0.00476 -0.00457 2.12093 A14 2.00921 0.00002 0.00000 0.00191 0.00184 2.01105 A15 2.04867 0.00001 0.00000 0.00251 0.00244 2.05111 A16 2.10055 -0.00005 0.00000 0.00192 0.00213 2.10268 A17 2.01751 -0.00005 0.00000 -0.00226 -0.00236 2.01516 A18 2.06660 0.00012 0.00000 -0.00101 -0.00107 2.06553 A19 1.97753 0.00002 0.00000 -0.00438 -0.00475 1.97279 A20 1.92171 -0.00004 0.00000 -0.00026 -0.00012 1.92159 A21 1.90693 0.00002 0.00000 0.00244 0.00253 1.90946 A22 1.90421 0.00007 0.00000 0.00025 0.00042 1.90463 A23 1.90755 -0.00008 0.00000 0.00164 0.00169 1.90923 A24 1.84088 0.00001 0.00000 0.00068 0.00063 1.84151 A25 2.03106 -0.00007 0.00000 -0.00058 -0.00124 2.02982 A26 1.89409 0.00008 0.00000 0.00052 0.00069 1.89478 A27 1.90072 -0.00002 0.00000 0.00038 0.00060 1.90133 A28 1.90306 -0.00005 0.00000 -0.00259 -0.00239 1.90066 A29 1.88426 0.00007 0.00000 0.00270 0.00291 1.88717 A30 1.84148 -0.00001 0.00000 -0.00043 -0.00052 1.84096 A31 2.09886 0.00004 0.00000 -0.00163 -0.00156 2.09730 A32 2.12818 -0.00010 0.00000 0.00258 0.00243 2.13061 A33 2.04776 0.00006 0.00000 -0.00131 -0.00124 2.04652 A34 2.15071 -0.00007 0.00000 -0.00330 -0.00347 2.14724 A35 2.08604 0.00006 0.00000 0.00248 0.00255 2.08859 A36 2.03517 0.00001 0.00000 0.00127 0.00136 2.03653 A37 2.12180 0.00003 0.00000 -0.00116 -0.00120 2.12060 A38 2.06572 -0.00001 0.00000 0.00171 0.00172 2.06744 A39 2.07254 -0.00002 0.00000 0.00021 0.00024 2.07278 A40 2.12063 0.00000 0.00000 -0.00122 -0.00126 2.11938 A41 2.06874 -0.00003 0.00000 0.00068 0.00070 2.06944 A42 2.07404 0.00002 0.00000 -0.00044 -0.00043 2.07361 D1 -1.15923 0.00000 0.00000 0.03583 0.03599 -1.12324 D2 2.99636 -0.00005 0.00000 0.03224 0.03232 3.02867 D3 0.97987 -0.00007 0.00000 0.03337 0.03340 1.01327 D4 0.98863 0.00005 0.00000 0.03733 0.03738 1.02600 D5 -1.13898 0.00000 0.00000 0.03374 0.03370 -1.10527 D6 3.12772 -0.00002 0.00000 0.03486 0.03479 -3.12068 D7 2.98338 0.00002 0.00000 0.03660 0.03674 3.02012 D8 0.85578 -0.00003 0.00000 0.03301 0.03307 0.88885 D9 -1.16071 -0.00004 0.00000 0.03414 0.03415 -1.12656 D10 0.23486 0.00005 0.00000 -0.06881 -0.06880 0.16606 D11 2.38810 -0.00001 0.00000 -0.07225 -0.07233 2.31578 D12 -1.89875 0.00001 0.00000 -0.07228 -0.07226 -1.97101 D13 -1.91177 -0.00001 0.00000 -0.07069 -0.07061 -1.98238 D14 0.24147 -0.00006 0.00000 -0.07413 -0.07413 0.16734 D15 2.23781 -0.00004 0.00000 -0.07417 -0.07407 2.16374 D16 2.37535 0.00001 0.00000 -0.07112 -0.07113 2.30422 D17 -1.75459 -0.00004 0.00000 -0.07457 -0.07465 -1.82924 D18 0.24174 -0.00002 0.00000 -0.07460 -0.07459 0.16716 D19 2.97352 -0.00003 0.00000 0.01888 0.01872 2.99223 D20 -0.64587 0.00002 0.00000 0.01893 0.01886 -0.62701 D21 -1.18721 -0.00004 0.00000 0.02047 0.02039 -1.16682 D22 1.47659 0.00002 0.00000 0.02052 0.02053 1.49712 D23 0.83862 -0.00002 0.00000 0.01979 0.01976 0.85838 D24 -2.78077 0.00004 0.00000 0.01984 0.01990 -2.76086 D25 0.26970 0.00000 0.00000 0.01130 0.01136 0.28106 D26 -2.72938 0.00003 0.00000 0.01444 0.01454 -2.71484 D27 -2.38389 -0.00006 0.00000 0.01146 0.01143 -2.37247 D28 0.90021 -0.00003 0.00000 0.01460 0.01460 0.91482 D29 -3.02362 0.00015 0.00000 0.00506 0.00524 -3.01838 D30 1.12170 0.00007 0.00000 0.00802 0.00813 1.12984 D31 -0.89234 0.00007 0.00000 0.00596 0.00600 -0.88634 D32 0.58747 0.00010 0.00000 0.00839 0.00848 0.59595 D33 -1.55039 0.00002 0.00000 0.01136 0.01137 -1.53901 D34 2.71876 0.00003 0.00000 0.00929 0.00924 2.72799 D35 2.63890 0.00001 0.00000 0.01924 0.01916 2.65806 D36 -0.33641 0.00001 0.00000 0.01581 0.01579 -0.32062 D37 -0.98509 0.00001 0.00000 0.01552 0.01553 -0.96956 D38 2.32279 0.00001 0.00000 0.01209 0.01216 2.33495 D39 0.85667 0.00004 0.00000 0.05007 0.04997 0.90664 D40 -1.29192 0.00002 0.00000 0.05192 0.05190 -1.24002 D41 2.99889 0.00002 0.00000 0.05233 0.05222 3.05111 D42 3.00421 0.00005 0.00000 0.04689 0.04684 3.05105 D43 0.85562 0.00003 0.00000 0.04874 0.04877 0.90439 D44 -1.13676 0.00003 0.00000 0.04915 0.04909 -1.08767 D45 -1.27427 0.00005 0.00000 0.04873 0.04874 -1.22553 D46 2.86032 0.00004 0.00000 0.05058 0.05067 2.91100 D47 0.86795 0.00003 0.00000 0.05099 0.05099 0.91894 D48 0.68502 -0.00001 0.00000 0.00110 0.00108 0.68610 D49 -2.67139 -0.00005 0.00000 -0.00420 -0.00420 -2.67559 D50 -2.31803 0.00001 0.00000 0.00420 0.00421 -2.31382 D51 0.60874 -0.00002 0.00000 -0.00111 -0.00108 0.60767 D52 -0.67912 -0.00009 0.00000 -0.00563 -0.00556 -0.68468 D53 2.69480 -0.00009 0.00000 -0.00947 -0.00941 2.68539 D54 2.30067 -0.00008 0.00000 -0.00218 -0.00215 2.29852 D55 -0.60859 -0.00008 0.00000 -0.00601 -0.00600 -0.61459 D56 0.03041 -0.00007 0.00000 -0.01142 -0.01139 0.01903 D57 -2.89573 -0.00003 0.00000 -0.00623 -0.00622 -2.90195 D58 2.93879 -0.00007 0.00000 -0.00738 -0.00734 2.93146 D59 0.01265 -0.00003 0.00000 -0.00219 -0.00217 0.01048 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.142204 0.001800 NO RMS Displacement 0.033412 0.001200 NO Predicted change in Energy=-1.846157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294490 1.442874 0.432607 2 6 0 -2.555030 0.848824 -0.211752 3 6 0 -3.798226 1.235244 0.539567 4 6 0 -3.689569 3.318258 0.731602 5 6 0 -2.456596 3.739964 -0.017954 6 6 0 -1.196713 2.981034 0.422694 7 1 0 -5.189397 0.233713 -0.765770 8 1 0 -1.223864 1.084358 1.478945 9 1 0 -2.462023 -0.256508 -0.251712 10 6 0 -5.064629 0.958071 0.039807 11 6 0 -4.940171 3.797881 0.358524 12 1 0 -2.287498 4.829966 0.108273 13 1 0 -0.908009 3.322761 1.436699 14 6 0 -6.135430 3.083381 0.581814 15 6 0 -6.199094 1.707003 0.416651 16 1 0 -5.012400 4.691922 -0.263765 17 1 0 -7.065829 3.643994 0.676859 18 1 0 -7.177167 1.227408 0.376773 19 1 0 -3.531360 3.037863 1.777942 20 1 0 -3.685766 1.297564 1.628348 21 1 0 -2.629585 1.180763 -1.267507 22 1 0 -0.405796 1.026422 -0.081800 23 1 0 -0.361998 3.284122 -0.240404 24 1 0 -2.616577 3.588349 -1.106290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535270 0.000000 3 C 2.514606 1.503109 0.000000 4 C 3.056610 2.876665 2.094667 0.000000 5 C 2.613450 2.899300 2.895587 1.503294 0.000000 6 C 1.541297 2.606505 3.135173 2.534457 1.535399 7 H 4.250703 2.761374 2.154606 3.742463 4.507907 8 H 1.108307 2.164702 2.744546 3.410062 3.288248 9 H 2.172400 1.109957 2.153343 3.905473 4.003307 10 C 3.821422 2.524540 1.389374 2.817774 3.813673 11 C 4.340799 3.835499 2.811392 1.390407 2.512615 12 H 3.544523 4.002934 3.923052 2.153974 1.110239 13 H 2.165997 3.398593 3.676401 2.869540 2.165224 14 C 5.113533 4.294445 2.979919 2.461674 3.784790 15 C 4.911737 3.796125 2.449864 2.998842 4.281133 16 H 4.986391 4.561883 3.750758 2.151184 2.738390 17 H 6.181661 5.380512 4.061792 3.392378 4.662295 18 H 5.886886 4.674809 3.382869 4.081776 5.362139 19 H 3.059004 3.115124 2.203231 1.094750 2.207556 20 H 2.677520 2.205879 1.096346 2.210740 3.191628 21 H 2.177513 1.109216 2.152721 3.112698 2.853212 22 H 1.108072 2.160471 3.455182 4.086233 3.401936 23 H 2.170871 3.277330 4.076018 3.466798 2.155138 24 H 2.952825 2.882531 3.105196 2.145253 1.110431 6 7 8 9 10 6 C 0.000000 7 H 4.990164 0.000000 8 H 2.171125 4.635492 0.000000 9 H 3.540835 2.818357 2.515180 0.000000 10 C 4.381752 1.090513 4.103478 2.886822 0.000000 11 C 3.832079 3.745591 4.735977 4.790791 2.860348 12 H 2.169612 5.505498 4.127908 5.102182 4.765366 13 H 1.108302 5.720435 2.260972 4.251689 4.982023 14 C 4.942339 3.291135 5.378142 5.034237 2.440764 15 C 5.162073 2.142007 5.125335 4.274083 1.410646 16 H 4.237667 4.489874 5.514032 5.567003 3.746535 17 H 5.911906 4.151168 6.428345 6.105013 3.409519 18 H 6.232426 2.498813 6.056158 4.982929 2.156132 19 H 2.700093 4.133137 3.038110 4.014456 3.114091 20 H 3.237755 3.020677 2.475629 2.728976 2.130723 21 H 2.854974 2.775118 3.086801 1.767955 2.772743 22 H 2.168081 4.896839 1.763098 2.429578 4.660920 23 H 1.108292 5.734526 2.921974 4.116588 5.253929 24 H 2.173162 4.241337 3.859152 3.941715 3.771586 11 12 13 14 15 11 C 0.000000 12 H 2.857359 0.000000 13 H 4.200777 2.437082 0.000000 14 C 1.410324 4.252221 5.302269 0.000000 15 C 2.441319 5.014836 5.625545 1.387713 0.000000 16 H 1.091682 2.753645 4.648893 2.136259 3.283436 17 H 2.154864 4.956033 6.212833 1.090396 2.137959 18 H 3.407612 6.079423 6.694497 2.138199 1.090059 19 H 2.139422 2.747111 2.660749 2.866004 3.277363 20 H 3.072063 4.091900 3.442976 3.207059 2.820048 21 H 3.851246 3.914904 3.855477 4.396691 3.981798 22 H 5.332488 4.247808 2.798434 6.123738 5.854395 23 H 4.645679 2.493743 1.764169 5.835140 6.081999 24 H 2.754754 1.767786 3.075147 3.935354 4.323568 16 17 18 19 20 16 H 0.000000 17 H 2.489879 0.000000 18 H 4.135138 2.437691 0.000000 19 H 3.016282 3.751300 4.304989 0.000000 20 H 4.106302 4.223256 3.709615 1.753528 0.000000 21 H 4.360453 5.433997 4.835942 3.679236 3.084662 22 H 5.889805 7.196060 6.789856 4.156162 3.708952 23 H 4.858877 6.775856 7.145454 3.765530 4.299544 24 H 2.769059 4.793595 5.345325 3.075493 3.724125 21 22 23 24 21 H 0.000000 22 H 2.524868 0.000000 23 H 3.258990 2.263689 0.000000 24 H 2.413013 3.535619 2.434222 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358379 -0.767683 0.249523 2 6 0 1.138352 -1.457405 -0.377273 3 6 0 -0.138780 -1.057703 0.307205 4 6 0 -0.107527 1.036584 0.331957 5 6 0 1.131526 1.441618 -0.416766 6 6 0 2.403403 0.767255 0.117099 7 1 0 -1.456012 -2.211216 -0.948436 8 1 0 2.410771 -1.038130 1.323049 9 1 0 1.270474 -2.558217 -0.324733 10 6 0 -1.379786 -1.420383 -0.201450 11 6 0 -1.362489 1.438502 -0.111624 12 1 0 1.259257 2.543702 -0.375221 13 1 0 2.650493 1.199711 1.107181 14 6 0 -2.538448 0.700914 0.137567 15 6 0 -2.549859 -0.685691 0.083292 16 1 0 -1.447276 2.276397 -0.806254 17 1 0 -3.489966 1.232861 0.162221 18 1 0 -3.509267 -1.202477 0.056876 19 1 0 0.029671 0.847163 1.401432 20 1 0 -0.060318 -0.904016 1.389887 21 1 0 1.083224 -1.214331 -1.458122 22 1 0 3.275498 -1.191259 -0.205780 23 1 0 3.246167 1.046480 -0.546296 24 1 0 1.008653 1.197278 -1.492989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4196880 1.1037732 0.8105053 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7721588189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000612 0.000005 -0.000003 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871738457707E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0025 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 0.000243085 -0.000015590 -0.000266008 2 6 -0.000058503 -0.000037181 0.000170616 3 6 0.000227614 -0.000153966 0.000055037 4 6 0.000594942 0.000012782 0.000083940 5 6 -0.000019191 -0.000007775 -0.000072229 6 6 0.000027095 -0.000000326 0.000228218 7 1 -0.000011416 0.000028829 -0.000013197 8 1 0.000006322 0.000026959 0.000007412 9 1 -0.000036813 0.000007977 -0.000008976 10 6 -0.000383492 0.000082827 0.000017018 11 6 -0.000760478 0.000113529 -0.000109820 12 1 -0.000025920 -0.000009223 -0.000007052 13 1 0.000016337 -0.000004952 -0.000001978 14 6 0.000072417 -0.000778492 -0.000016311 15 6 0.000138419 0.000764107 -0.000102592 16 1 -0.000035865 0.000034431 0.000007405 17 1 0.000018670 -0.000012857 -0.000064910 18 1 0.000012240 0.000013973 0.000057369 19 1 -0.000027602 -0.000083843 0.000011219 20 1 0.000005222 0.000040264 0.000001782 21 1 0.000002735 0.000009619 0.000002364 22 1 0.000010512 -0.000000491 0.000039406 23 1 -0.000027260 -0.000027525 -0.000023312 24 1 0.000010928 -0.000003072 0.000004600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778492 RMS 0.000192706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813191 RMS 0.000108524 Search for a saddle point. Step number 42 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 24 25 29 30 31 32 36 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08289 0.00000 0.00382 0.00596 0.01293 Eigenvalues --- 0.01499 0.01798 0.02143 0.02296 0.02564 Eigenvalues --- 0.02755 0.02878 0.02948 0.03013 0.03283 Eigenvalues --- 0.03386 0.03494 0.04095 0.04293 0.05265 Eigenvalues --- 0.06048 0.07034 0.07462 0.07649 0.07802 Eigenvalues --- 0.08289 0.08986 0.09235 0.10000 0.10824 Eigenvalues --- 0.10923 0.11201 0.11312 0.11554 0.11932 Eigenvalues --- 0.12831 0.13451 0.15746 0.15928 0.18756 Eigenvalues --- 0.19603 0.21316 0.25182 0.25294 0.25332 Eigenvalues --- 0.25346 0.25444 0.25554 0.26764 0.26782 Eigenvalues --- 0.27165 0.27276 0.27468 0.27519 0.27766 Eigenvalues --- 0.29687 0.33436 0.35863 0.39601 0.40538 Eigenvalues --- 0.41586 0.45779 0.48864 0.50953 0.73570 Eigenvalues --- 0.75571 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33468 -0.30274 0.28649 0.24117 -0.23052 D21 D23 D30 D29 D31 1 -0.19642 -0.18903 0.18705 0.17497 0.16924 RFO step: Lambda0=6.082377851D-08 Lambda=-5.44701062D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08860353 RMS(Int)= 0.00965178 Iteration 2 RMS(Cart)= 0.01217952 RMS(Int)= 0.00133804 Iteration 3 RMS(Cart)= 0.00012299 RMS(Int)= 0.00133418 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00133418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90124 0.00012 0.00000 0.00036 0.00008 2.90132 R2 2.91263 0.00003 0.00000 0.00342 0.00229 2.91492 R3 2.09440 0.00000 0.00000 0.00044 0.00044 2.09484 R4 2.09395 -0.00001 0.00000 -0.00065 -0.00065 2.09330 R5 2.84047 0.00003 0.00000 0.00027 0.00049 2.84096 R6 2.09752 -0.00001 0.00000 0.00094 0.00094 2.09846 R7 2.09611 0.00000 0.00000 0.00146 0.00146 2.09757 R8 2.62554 0.00031 0.00000 0.00526 0.00515 2.63069 R9 2.07179 0.00000 0.00000 -0.00200 -0.00200 2.06979 R10 2.84081 0.00002 0.00000 -0.00228 -0.00191 2.83891 R11 2.62749 0.00066 0.00000 0.00542 0.00489 2.63238 R12 2.06878 0.00003 0.00000 0.00154 0.00154 2.07032 R13 2.90148 0.00015 0.00000 -0.00184 -0.00256 2.89892 R14 2.09805 -0.00001 0.00000 -0.00072 -0.00072 2.09732 R15 2.09841 -0.00001 0.00000 -0.00083 -0.00083 2.09758 R16 2.09439 0.00000 0.00000 -0.00065 -0.00065 2.09374 R17 2.09437 -0.00001 0.00000 -0.00017 -0.00017 2.09420 R18 2.06077 -0.00001 0.00000 0.00119 0.00119 2.06196 R19 2.66573 -0.00011 0.00000 -0.00065 -0.00004 2.66570 R20 2.66513 -0.00015 0.00000 -0.00060 -0.00001 2.66511 R21 2.06298 0.00003 0.00000 -0.00169 -0.00169 2.06128 R22 2.62240 -0.00081 0.00000 -0.00776 -0.00662 2.61578 R23 2.06055 -0.00003 0.00000 0.00065 0.00065 2.06120 R24 2.05991 -0.00002 0.00000 0.00128 0.00128 2.06119 A1 2.02143 -0.00007 0.00000 0.00667 -0.00012 2.02131 A2 1.90011 0.00001 0.00000 -0.00217 0.00025 1.90036 A3 1.89466 0.00006 0.00000 -0.00316 -0.00147 1.89320 A4 1.90165 -0.00002 0.00000 -0.00629 -0.00473 1.89692 A5 1.89780 0.00005 0.00000 0.00511 0.00766 1.90546 A6 1.83962 -0.00002 0.00000 -0.00077 -0.00175 1.83787 A7 1.94961 0.00007 0.00000 0.01649 0.01400 1.96361 A8 1.90883 0.00003 0.00000 -0.00263 -0.00129 1.90754 A9 1.91651 -0.00005 0.00000 -0.00495 -0.00489 1.91162 A10 1.92123 -0.00003 0.00000 -0.00233 -0.00110 1.92014 A11 1.92115 -0.00004 0.00000 -0.00553 -0.00524 1.91590 A12 1.84354 0.00001 0.00000 -0.00218 -0.00254 1.84101 A13 2.12093 0.00009 0.00000 -0.00815 -0.00651 2.11441 A14 2.01105 -0.00003 0.00000 0.00152 0.00080 2.01185 A15 2.05111 -0.00003 0.00000 0.00657 0.00614 2.05725 A16 2.10268 0.00016 0.00000 0.01458 0.01675 2.11943 A17 2.01516 -0.00002 0.00000 0.00189 0.00072 2.01587 A18 2.06553 -0.00009 0.00000 -0.01046 -0.01107 2.05445 A19 1.97279 0.00004 0.00000 -0.02156 -0.02555 1.94723 A20 1.92159 -0.00002 0.00000 0.00474 0.00614 1.92772 A21 1.90946 -0.00002 0.00000 0.00706 0.00813 1.91759 A22 1.90463 0.00001 0.00000 0.00606 0.00803 1.91266 A23 1.90923 -0.00002 0.00000 0.00507 0.00538 1.91461 A24 1.84151 0.00000 0.00000 0.00016 -0.00042 1.84109 A25 2.02982 0.00000 0.00000 -0.00628 -0.01342 2.01640 A26 1.89478 -0.00001 0.00000 0.00543 0.00745 1.90223 A27 1.90133 0.00000 0.00000 -0.00137 0.00093 1.90226 A28 1.90066 0.00004 0.00000 0.00050 0.00238 1.90304 A29 1.88717 -0.00003 0.00000 0.00272 0.00520 1.89237 A30 1.84096 0.00001 0.00000 -0.00054 -0.00159 1.83937 A31 2.09730 -0.00002 0.00000 -0.00561 -0.00501 2.09229 A32 2.13061 0.00009 0.00000 0.01042 0.00913 2.13975 A33 2.04652 -0.00007 0.00000 -0.00607 -0.00547 2.04105 A34 2.14724 -0.00001 0.00000 -0.01217 -0.01373 2.13352 A35 2.08859 0.00004 0.00000 0.00572 0.00637 2.09496 A36 2.03653 -0.00003 0.00000 0.00785 0.00865 2.04518 A37 2.12060 0.00008 0.00000 0.00146 0.00189 2.12249 A38 2.06744 -0.00005 0.00000 -0.00300 -0.00329 2.06415 A39 2.07278 -0.00004 0.00000 0.00110 0.00103 2.07381 A40 2.11938 0.00013 0.00000 0.00371 0.00417 2.12355 A41 2.06944 -0.00003 0.00000 -0.00261 -0.00278 2.06666 A42 2.07361 -0.00009 0.00000 -0.00047 -0.00069 2.07293 D1 -1.12324 0.00009 0.00000 0.13613 0.13755 -0.98569 D2 3.02867 0.00005 0.00000 0.12993 0.13044 -3.12407 D3 1.01327 0.00005 0.00000 0.13683 0.13693 1.15020 D4 1.02600 0.00001 0.00000 0.13087 0.13140 1.15740 D5 -1.10527 -0.00003 0.00000 0.12468 0.12429 -0.98098 D6 -3.12068 -0.00003 0.00000 0.13157 0.13078 -2.98990 D7 3.02012 0.00003 0.00000 0.12717 0.12869 -3.13437 D8 0.88885 -0.00001 0.00000 0.12098 0.12159 1.01044 D9 -1.12656 -0.00001 0.00000 0.12787 0.12808 -0.99848 D10 0.16606 -0.00009 0.00000 -0.23519 -0.23449 -0.06844 D11 2.31578 -0.00004 0.00000 -0.23467 -0.23508 2.08070 D12 -1.97101 -0.00004 0.00000 -0.23316 -0.23251 -2.20352 D13 -1.98238 -0.00003 0.00000 -0.23210 -0.23097 -2.21334 D14 0.16734 0.00001 0.00000 -0.23159 -0.23155 -0.06421 D15 2.16374 0.00001 0.00000 -0.23008 -0.22898 1.93477 D16 2.30422 -0.00002 0.00000 -0.23058 -0.23044 2.07379 D17 -1.82924 0.00002 0.00000 -0.23007 -0.23102 -2.06027 D18 0.16716 0.00002 0.00000 -0.22856 -0.22845 -0.06129 D19 2.99223 -0.00008 0.00000 0.02915 0.02727 3.01950 D20 -0.62701 -0.00002 0.00000 0.03098 0.03002 -0.59699 D21 -1.16682 -0.00001 0.00000 0.03533 0.03440 -1.13242 D22 1.49712 0.00005 0.00000 0.03715 0.03715 1.53427 D23 0.85838 -0.00004 0.00000 0.02807 0.02765 0.88603 D24 -2.76086 0.00002 0.00000 0.02990 0.03040 -2.73047 D25 0.28106 0.00004 0.00000 0.02126 0.02167 0.30273 D26 -2.71484 0.00004 0.00000 0.03225 0.03291 -2.68193 D27 -2.37247 -0.00002 0.00000 0.02082 0.02035 -2.35211 D28 0.91482 -0.00002 0.00000 0.03181 0.03159 0.94641 D29 -3.01838 0.00005 0.00000 -0.02118 -0.01909 -3.03748 D30 1.12984 0.00001 0.00000 -0.01737 -0.01605 1.11379 D31 -0.88634 0.00003 0.00000 -0.02429 -0.02379 -0.91013 D32 0.59595 -0.00002 0.00000 -0.03142 -0.03033 0.56562 D33 -1.53901 -0.00005 0.00000 -0.02761 -0.02728 -1.56630 D34 2.72799 -0.00004 0.00000 -0.03453 -0.03503 2.69296 D35 2.65806 -0.00007 0.00000 0.01423 0.01389 2.67196 D36 -0.32062 -0.00005 0.00000 0.00302 0.00309 -0.31753 D37 -0.96956 0.00002 0.00000 0.02826 0.02869 -0.94087 D38 2.33495 0.00004 0.00000 0.01705 0.01788 2.35283 D39 0.90664 -0.00001 0.00000 0.18789 0.18689 1.09353 D40 -1.24002 -0.00002 0.00000 0.18482 0.18484 -1.05518 D41 3.05111 -0.00004 0.00000 0.18379 0.18276 -3.04932 D42 3.05105 0.00001 0.00000 0.18359 0.18304 -3.04909 D43 0.90439 -0.00001 0.00000 0.18053 0.18099 1.08539 D44 -1.08767 -0.00002 0.00000 0.17949 0.17891 -0.90876 D45 -1.22553 0.00001 0.00000 0.18988 0.19000 -1.03553 D46 2.91100 -0.00001 0.00000 0.18682 0.18795 3.09894 D47 0.91894 -0.00002 0.00000 0.18578 0.18586 1.10480 D48 0.68610 0.00002 0.00000 -0.00508 -0.00551 0.68059 D49 -2.67559 0.00006 0.00000 -0.00190 -0.00193 -2.67752 D50 -2.31382 0.00001 0.00000 0.00562 0.00543 -2.30839 D51 0.60767 0.00005 0.00000 0.00880 0.00902 0.61668 D52 -0.68468 0.00002 0.00000 0.00218 0.00317 -0.68152 D53 2.68539 0.00006 0.00000 0.00428 0.00491 2.69031 D54 2.29852 0.00000 0.00000 0.01297 0.01356 2.31208 D55 -0.61459 0.00005 0.00000 0.01507 0.01531 -0.59928 D56 0.01903 0.00007 0.00000 -0.01837 -0.01804 0.00099 D57 -2.90195 0.00003 0.00000 -0.02130 -0.02138 -2.92333 D58 2.93146 0.00002 0.00000 -0.02100 -0.02034 2.91111 D59 0.01048 -0.00002 0.00000 -0.02393 -0.02368 -0.01320 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.466980 0.001800 NO RMS Displacement 0.094648 0.001200 NO Predicted change in Energy=-4.645027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267821 1.435137 0.359070 2 6 0 -2.563266 0.859261 -0.230310 3 6 0 -3.780390 1.256495 0.557683 4 6 0 -3.700076 3.342097 0.704022 5 6 0 -2.445036 3.723470 -0.028296 6 6 0 -1.224311 2.969216 0.514127 7 1 0 -5.201006 0.195113 -0.665952 8 1 0 -1.088109 0.972742 1.350409 9 1 0 -2.485027 -0.247465 -0.276696 10 6 0 -5.061651 0.955430 0.104169 11 6 0 -4.948032 3.810520 0.299525 12 1 0 -2.269911 4.816916 0.045777 13 1 0 -1.091331 3.219696 1.585178 14 6 0 -6.138180 3.098619 0.555920 15 6 0 -6.192996 1.718762 0.460886 16 1 0 -5.018806 4.680152 -0.355106 17 1 0 -7.071944 3.658876 0.618479 18 1 0 -7.168431 1.230681 0.463902 19 1 0 -3.570038 3.086597 1.761414 20 1 0 -3.628204 1.348436 1.638442 21 1 0 -2.672270 1.192979 -1.283317 22 1 0 -0.419063 1.109193 -0.273725 23 1 0 -0.318813 3.357437 0.006712 24 1 0 -2.562502 3.514874 -1.112162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535311 0.000000 3 C 2.526729 1.503370 0.000000 4 C 3.109880 2.886137 2.092272 0.000000 5 C 2.602375 2.873758 2.865747 1.502285 0.000000 6 C 1.542509 2.607469 3.077149 2.510879 1.534044 7 H 4.249502 2.754732 2.154522 3.746082 4.522309 8 H 1.108539 2.165096 2.820870 3.585252 3.362823 9 H 2.171851 1.110457 2.153149 3.914474 3.978898 10 C 3.832523 2.522509 1.392101 2.812453 3.811334 11 C 4.380632 3.831157 2.820120 1.392994 2.525873 12 H 3.541012 3.978105 3.901306 2.157255 1.109856 13 H 2.172359 3.321784 3.484386 2.756260 2.165549 14 C 5.150370 4.291025 2.992089 2.454703 3.790918 15 C 4.934385 3.793604 2.458399 2.984792 4.278476 16 H 5.010994 4.543618 3.753436 2.156662 2.765201 17 H 6.220944 5.374613 4.075470 3.387796 4.672341 18 H 5.905082 4.671984 3.389437 4.067582 5.363462 19 H 3.161344 3.153028 2.200566 1.095568 2.207781 20 H 2.686208 2.205815 1.095287 2.202950 3.133478 21 H 2.174523 1.109988 2.149708 3.102355 2.833743 22 H 1.107727 2.159157 3.465755 4.087407 3.316511 23 H 2.172558 3.366694 4.086568 3.452450 2.157783 24 H 2.857627 2.798204 3.061358 2.149989 1.109990 6 7 8 9 10 6 C 0.000000 7 H 4.990224 0.000000 8 H 2.168830 4.646110 0.000000 9 H 3.544269 2.779197 2.467338 0.000000 10 C 4.352996 1.091140 4.164427 2.868972 0.000000 11 C 3.823603 3.750641 4.904727 4.781805 2.864021 12 H 2.174081 5.518962 4.228049 5.079195 4.765322 13 H 1.107960 5.577197 2.259188 4.174946 4.804554 14 C 4.915750 3.286581 5.536586 5.023450 2.440544 15 C 5.123895 2.138999 5.235234 4.261350 1.410626 16 H 4.252183 4.499489 5.666044 5.541443 3.753176 17 H 5.889086 4.140993 6.599797 6.091029 3.407993 18 H 6.193351 2.493940 6.150020 4.966656 2.154923 19 H 2.659312 4.112522 3.285922 4.055504 3.084355 20 H 3.109616 3.018955 2.583833 2.742536 2.136169 21 H 2.912457 2.787720 3.081329 1.767265 2.773209 22 H 2.174585 4.884298 1.761832 2.471587 4.660480 23 H 1.108202 5.855644 2.843256 4.215225 5.317297 24 H 2.175618 4.263991 3.834127 3.854764 3.778354 11 12 13 14 15 11 C 0.000000 12 H 2.872203 0.000000 13 H 4.108055 2.511955 0.000000 14 C 1.410317 4.263366 5.152157 0.000000 15 C 2.439554 5.016120 5.435423 1.384211 0.000000 16 H 1.090785 2.781336 4.617650 2.141078 3.288525 17 H 2.153075 4.972782 6.074135 1.090741 2.135749 18 H 3.407750 6.085344 6.491887 2.135199 1.090737 19 H 2.135427 2.761837 2.488527 2.837025 3.231447 20 H 3.097821 4.051159 3.152805 3.245762 2.846390 21 H 3.812610 3.880889 3.851651 4.361970 3.964114 22 H 5.304464 4.156312 2.891658 6.111827 5.852310 23 H 4.660546 2.436881 1.762757 5.850952 6.115353 24 H 2.787655 1.766846 3.086604 3.967523 4.345225 16 17 18 19 20 16 H 0.000000 17 H 2.491234 0.000000 18 H 4.146145 2.435022 0.000000 19 H 3.019603 3.727887 4.251634 0.000000 20 H 4.124116 4.270573 3.731838 1.743476 0.000000 21 H 4.304437 5.390232 4.823864 3.696236 3.078092 22 H 5.823745 7.180372 6.790643 4.240350 3.743288 23 H 4.895959 6.787481 7.186750 3.704429 4.201273 24 H 2.822133 4.832279 5.377369 3.075060 3.659917 21 22 23 24 21 H 0.000000 22 H 2.470474 0.000000 23 H 3.447870 2.267883 0.000000 24 H 2.330780 3.329356 2.512132 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394966 -0.760271 0.174465 2 6 0 1.145446 -1.437880 -0.405814 3 6 0 -0.112006 -1.041739 0.316688 4 6 0 -0.129791 1.050445 0.309588 5 6 0 1.128909 1.435818 -0.414304 6 6 0 2.364878 0.781383 0.216082 7 1 0 -1.445172 -2.255241 -0.863162 8 1 0 2.564526 -1.140044 1.202025 9 1 0 1.274597 -2.540137 -0.367554 10 6 0 -1.363874 -1.434983 -0.148211 11 6 0 -1.384400 1.428927 -0.162788 12 1 0 1.252486 2.538769 -0.417013 13 1 0 2.453367 1.115420 1.268776 14 6 0 -2.548799 0.682550 0.113059 15 6 0 -2.538763 -0.701610 0.119490 16 1 0 -1.473829 2.244117 -0.882009 17 1 0 -3.508217 1.201402 0.108070 18 1 0 -3.490974 -1.233442 0.132004 19 1 0 -0.021144 0.879278 1.386234 20 1 0 0.002465 -0.864031 1.391382 21 1 0 1.054160 -1.187481 -1.483329 22 1 0 3.276612 -1.091352 -0.408755 23 1 0 3.267303 1.173593 -0.293733 24 1 0 1.054429 1.143300 -1.482464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4280946 1.1031438 0.8114902 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8920372504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000528 0.000147 -0.004665 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872791255533E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0025 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 0.000036519 0.000276736 0.000818671 2 6 -0.000352875 -0.000878799 -0.000115089 3 6 -0.001145791 0.000232940 -0.000342954 4 6 -0.002511385 -0.000301407 -0.001308427 5 6 -0.000342848 0.001201743 0.000458866 6 6 0.001418905 -0.000458669 -0.000874353 7 1 0.000039775 -0.000043331 0.000176555 8 1 0.000003649 0.000042482 -0.000064684 9 1 0.000084823 0.000139792 0.000029772 10 6 0.000715595 0.000665460 0.000115671 11 6 0.001667312 -0.001141906 0.000596027 12 1 -0.000069397 -0.000148107 0.000263410 13 1 0.000039945 -0.000052943 0.000032055 14 6 0.000484960 0.003943722 -0.000493974 15 6 0.000376083 -0.003734654 0.000350725 16 1 0.000135978 -0.000192577 0.000122563 17 1 -0.000099575 -0.000114442 0.000263259 18 1 0.000038939 -0.000014381 -0.000358919 19 1 -0.000109397 0.000687176 0.000274195 20 1 -0.000056417 -0.000333627 0.000212857 21 1 -0.000158066 -0.000043031 0.000021844 22 1 -0.000141438 0.000316660 -0.000255340 23 1 0.000079029 -0.000336382 0.000072892 24 1 -0.000134323 0.000287545 0.000004378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943722 RMS 0.000860278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435542 RMS 0.000451203 Search for a saddle point. Step number 43 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 20 22 23 24 25 26 27 28 31 32 33 34 36 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07763 0.00011 0.00483 0.00555 0.01294 Eigenvalues --- 0.01497 0.01806 0.02134 0.02309 0.02569 Eigenvalues --- 0.02747 0.02872 0.02952 0.03006 0.03305 Eigenvalues --- 0.03388 0.03535 0.04107 0.04274 0.05223 Eigenvalues --- 0.06059 0.07036 0.07464 0.07648 0.07804 Eigenvalues --- 0.08289 0.08977 0.09236 0.09997 0.10826 Eigenvalues --- 0.10916 0.11213 0.11323 0.11557 0.11951 Eigenvalues --- 0.12862 0.13460 0.15894 0.16142 0.18789 Eigenvalues --- 0.19667 0.21389 0.25195 0.25295 0.25334 Eigenvalues --- 0.25348 0.25451 0.25561 0.26780 0.26796 Eigenvalues --- 0.27176 0.27316 0.27479 0.27538 0.27770 Eigenvalues --- 0.29688 0.33531 0.35870 0.39681 0.40726 Eigenvalues --- 0.41607 0.45905 0.48836 0.51116 0.73538 Eigenvalues --- 0.75657 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33718 -0.30032 0.28543 0.23880 -0.22735 D21 D30 D23 D29 D31 1 -0.19626 0.19351 -0.18801 0.18088 0.17733 RFO step: Lambda0=2.834610407D-07 Lambda=-2.50979045D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02387936 RMS(Int)= 0.00036913 Iteration 2 RMS(Cart)= 0.00048859 RMS(Int)= 0.00009737 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90132 0.00049 0.00000 0.00029 0.00031 2.90163 R2 2.91492 -0.00011 0.00000 -0.00146 -0.00153 2.91339 R3 2.09484 -0.00007 0.00000 -0.00047 -0.00047 2.09436 R4 2.09330 -0.00006 0.00000 0.00081 0.00081 2.09412 R5 2.84096 0.00000 0.00000 -0.00072 -0.00070 2.84025 R6 2.09846 -0.00013 0.00000 -0.00066 -0.00066 2.09780 R7 2.09757 -0.00002 0.00000 -0.00003 -0.00003 2.09754 R8 2.63069 -0.00132 0.00000 -0.00335 -0.00331 2.62738 R9 2.06979 0.00017 0.00000 0.00025 0.00025 2.07004 R10 2.83891 0.00041 0.00000 0.00140 0.00141 2.84032 R11 2.63238 -0.00234 0.00000 -0.00514 -0.00522 2.62716 R12 2.07032 0.00009 0.00000 0.00017 0.00017 2.07049 R13 2.89892 0.00116 0.00000 0.00275 0.00265 2.90158 R14 2.09732 -0.00014 0.00000 0.00037 0.00037 2.09769 R15 2.09758 -0.00004 0.00000 -0.00037 -0.00037 2.09721 R16 2.09374 0.00002 0.00000 0.00070 0.00070 2.09444 R17 2.09420 -0.00009 0.00000 -0.00017 -0.00017 2.09403 R18 2.06196 -0.00010 0.00000 0.00012 0.00012 2.06208 R19 2.66570 -0.00063 0.00000 -0.00096 -0.00090 2.66479 R20 2.66511 -0.00043 0.00000 -0.00020 -0.00018 2.66493 R21 2.06128 -0.00024 0.00000 0.00045 0.00045 2.06173 R22 2.61578 0.00344 0.00000 0.00472 0.00479 2.62057 R23 2.06120 0.00004 0.00000 -0.00086 -0.00086 2.06034 R24 2.06119 -0.00003 0.00000 -0.00074 -0.00074 2.06045 A1 2.02131 0.00045 0.00000 0.00784 0.00748 2.02879 A2 1.90036 -0.00012 0.00000 -0.00096 -0.00080 1.89956 A3 1.89320 -0.00012 0.00000 -0.00370 -0.00364 1.88956 A4 1.89692 -0.00013 0.00000 -0.00008 -0.00005 1.89687 A5 1.90546 -0.00028 0.00000 -0.00641 -0.00623 1.89923 A6 1.83787 0.00018 0.00000 0.00295 0.00290 1.84076 A7 1.96361 0.00011 0.00000 0.00063 0.00062 1.96423 A8 1.90754 0.00001 0.00000 -0.00153 -0.00151 1.90603 A9 1.91162 -0.00003 0.00000 0.00050 0.00049 1.91211 A10 1.92014 0.00010 0.00000 0.00099 0.00106 1.92119 A11 1.91590 -0.00021 0.00000 -0.00188 -0.00194 1.91397 A12 1.84101 0.00001 0.00000 0.00133 0.00133 1.84233 A13 2.11441 -0.00048 0.00000 -0.00396 -0.00393 2.11048 A14 2.01185 0.00027 0.00000 0.00240 0.00240 2.01425 A15 2.05725 0.00017 0.00000 0.00194 0.00193 2.05917 A16 2.11943 -0.00007 0.00000 -0.00618 -0.00598 2.11345 A17 2.01587 0.00003 0.00000 -0.00237 -0.00251 2.01336 A18 2.05445 -0.00004 0.00000 0.00269 0.00257 2.05702 A19 1.94723 0.00056 0.00000 0.01400 0.01357 1.96080 A20 1.92772 -0.00009 0.00000 -0.00683 -0.00668 1.92104 A21 1.91759 -0.00041 0.00000 -0.00195 -0.00183 1.91575 A22 1.91266 0.00006 0.00000 -0.00604 -0.00584 1.90683 A23 1.91461 -0.00022 0.00000 -0.00164 -0.00159 1.91302 A24 1.84109 0.00006 0.00000 0.00165 0.00158 1.84267 A25 2.01640 -0.00008 0.00000 0.01147 0.01099 2.02739 A26 1.90223 -0.00021 0.00000 -0.00445 -0.00429 1.89794 A27 1.90226 0.00000 0.00000 -0.00360 -0.00347 1.89879 A28 1.90304 0.00009 0.00000 -0.00352 -0.00343 1.89961 A29 1.89237 0.00022 0.00000 -0.00175 -0.00154 1.89083 A30 1.83937 -0.00001 0.00000 0.00100 0.00092 1.84028 A31 2.09229 -0.00002 0.00000 -0.00045 -0.00044 2.09185 A32 2.13975 -0.00006 0.00000 0.00117 0.00116 2.14091 A33 2.04105 0.00007 0.00000 -0.00053 -0.00053 2.04052 A34 2.13352 0.00000 0.00000 0.00505 0.00488 2.13839 A35 2.09496 -0.00013 0.00000 -0.00189 -0.00181 2.09315 A36 2.04518 0.00013 0.00000 -0.00319 -0.00310 2.04207 A37 2.12249 -0.00023 0.00000 -0.00207 -0.00209 2.12040 A38 2.06415 0.00029 0.00000 0.00405 0.00404 2.06819 A39 2.07381 -0.00002 0.00000 -0.00063 -0.00062 2.07320 A40 2.12355 -0.00019 0.00000 -0.00300 -0.00299 2.12055 A41 2.06666 -0.00002 0.00000 0.00119 0.00118 2.06784 A42 2.07293 0.00017 0.00000 0.00008 0.00004 2.07297 D1 -0.98569 0.00012 0.00000 -0.01560 -0.01545 -1.00115 D2 -3.12407 -0.00009 0.00000 -0.01619 -0.01615 -3.14022 D3 1.15020 -0.00009 0.00000 -0.01721 -0.01716 1.13303 D4 1.15740 0.00018 0.00000 -0.01083 -0.01075 1.14665 D5 -0.98098 -0.00003 0.00000 -0.01142 -0.01144 -0.99242 D6 -2.98990 -0.00003 0.00000 -0.01244 -0.01246 -3.00235 D7 -3.13437 0.00026 0.00000 -0.00979 -0.00965 3.13916 D8 1.01044 0.00005 0.00000 -0.01038 -0.01035 1.00009 D9 -0.99848 0.00005 0.00000 -0.01140 -0.01136 -1.00984 D10 -0.06844 0.00011 0.00000 0.04279 0.04292 -0.02552 D11 2.08070 0.00001 0.00000 0.04288 0.04289 2.12359 D12 -2.20352 -0.00012 0.00000 0.03976 0.03986 -2.16366 D13 -2.21334 0.00005 0.00000 0.03850 0.03862 -2.17472 D14 -0.06421 -0.00006 0.00000 0.03860 0.03860 -0.02561 D15 1.93477 -0.00018 0.00000 0.03548 0.03556 1.97033 D16 2.07379 0.00005 0.00000 0.03844 0.03850 2.11229 D17 -2.06027 -0.00005 0.00000 0.03854 0.03848 -2.02179 D18 -0.06129 -0.00017 0.00000 0.03542 0.03545 -0.02585 D19 3.01950 -0.00023 0.00000 -0.00901 -0.00910 3.01040 D20 -0.59699 -0.00026 0.00000 -0.00755 -0.00759 -0.60458 D21 -1.13242 -0.00007 0.00000 -0.00983 -0.00985 -1.14226 D22 1.53427 -0.00010 0.00000 -0.00837 -0.00833 1.52594 D23 0.88603 -0.00012 0.00000 -0.00875 -0.00876 0.87727 D24 -2.73047 -0.00015 0.00000 -0.00728 -0.00725 -2.73771 D25 0.30273 0.00011 0.00000 0.00246 0.00253 0.30526 D26 -2.68193 0.00015 0.00000 0.00106 0.00115 -2.68078 D27 -2.35211 0.00011 0.00000 0.00090 0.00091 -2.35121 D28 0.94641 0.00015 0.00000 -0.00050 -0.00047 0.94594 D29 -3.03748 0.00042 0.00000 0.03140 0.03153 -3.00595 D30 1.11379 0.00002 0.00000 0.03425 0.03438 1.14817 D31 -0.91013 0.00024 0.00000 0.03738 0.03741 -0.87272 D32 0.56562 0.00063 0.00000 0.04418 0.04422 0.60984 D33 -1.56630 0.00023 0.00000 0.04703 0.04707 -1.51923 D34 2.69296 0.00044 0.00000 0.05015 0.05010 2.74306 D35 2.67196 0.00016 0.00000 0.01758 0.01756 2.68951 D36 -0.31753 0.00016 0.00000 0.01814 0.01816 -0.29938 D37 -0.94087 -0.00004 0.00000 0.00320 0.00321 -0.93766 D38 2.35283 -0.00004 0.00000 0.00376 0.00381 2.35664 D39 1.09353 -0.00052 0.00000 -0.05904 -0.05908 1.03445 D40 -1.05518 -0.00026 0.00000 -0.05865 -0.05861 -1.11379 D41 -3.04932 -0.00041 0.00000 -0.05707 -0.05710 -3.10642 D42 -3.04909 -0.00022 0.00000 -0.06246 -0.06251 -3.11161 D43 1.08539 0.00005 0.00000 -0.06207 -0.06205 1.02334 D44 -0.90876 -0.00010 0.00000 -0.06049 -0.06054 -0.96929 D45 -1.03553 -0.00023 0.00000 -0.06481 -0.06479 -1.10033 D46 3.09894 0.00004 0.00000 -0.06442 -0.06432 3.03462 D47 1.10480 -0.00011 0.00000 -0.06284 -0.06282 1.04199 D48 0.68059 0.00004 0.00000 0.00401 0.00404 0.68463 D49 -2.67752 -0.00017 0.00000 -0.00519 -0.00515 -2.68267 D50 -2.30839 0.00008 0.00000 0.00265 0.00269 -2.30570 D51 0.61668 -0.00012 0.00000 -0.00654 -0.00650 0.61018 D52 -0.68152 0.00014 0.00000 -0.00349 -0.00342 -0.68493 D53 2.69031 -0.00003 0.00000 -0.01019 -0.01013 2.68018 D54 2.31208 0.00012 0.00000 -0.00395 -0.00392 2.30816 D55 -0.59928 -0.00005 0.00000 -0.01065 -0.01063 -0.60991 D56 0.00099 -0.00016 0.00000 -0.00404 -0.00399 -0.00300 D57 -2.92333 0.00007 0.00000 0.00506 0.00510 -2.91823 D58 2.91111 0.00006 0.00000 0.00330 0.00334 2.91446 D59 -0.01320 0.00029 0.00000 0.01239 0.01243 -0.00078 Item Value Threshold Converged? Maximum Force 0.003436 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.121048 0.001800 NO RMS Displacement 0.023831 0.001200 NO Predicted change in Energy=-1.330928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273266 1.434717 0.362187 2 6 0 -2.568249 0.852307 -0.222199 3 6 0 -3.785519 1.250627 0.564311 4 6 0 -3.701879 3.339254 0.710325 5 6 0 -2.444383 3.739594 -0.009075 6 6 0 -1.214364 2.969737 0.492896 7 1 0 -5.198230 0.190162 -0.666107 8 1 0 -1.097844 0.986419 1.360466 9 1 0 -2.485647 -0.253998 -0.262286 10 6 0 -5.062911 0.950898 0.104411 11 6 0 -4.945133 3.802274 0.294777 12 1 0 -2.267940 4.829063 0.109833 13 1 0 -1.038312 3.230181 1.555710 14 6 0 -6.139713 3.095921 0.545312 15 6 0 -6.196301 1.713297 0.454680 16 1 0 -5.010477 4.666860 -0.367454 17 1 0 -7.072760 3.656717 0.605756 18 1 0 -7.172338 1.227347 0.447259 19 1 0 -3.576869 3.088202 1.769482 20 1 0 -3.637023 1.342605 1.645715 21 1 0 -2.680785 1.180833 -1.276450 22 1 0 -0.425706 1.096736 -0.266642 23 1 0 -0.324261 3.340596 -0.053082 24 1 0 -2.567303 3.574884 -1.099674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535477 0.000000 3 C 2.527084 1.502998 0.000000 4 C 3.105901 2.887841 2.095395 0.000000 5 C 2.611859 2.897791 2.884853 1.503032 0.000000 6 C 1.541700 2.613020 3.093748 2.524193 1.535448 7 H 4.244013 2.748143 2.152735 3.748388 4.540246 8 H 1.108290 2.164464 2.815539 3.569246 3.356901 9 H 2.170621 1.110109 2.153329 3.916204 4.001824 10 C 3.829091 2.517882 1.390351 2.814921 3.827061 11 C 4.369493 3.823499 2.815716 1.390233 2.519922 12 H 3.546073 4.001876 3.913412 2.153208 1.110051 13 H 2.168730 3.340053 3.528264 2.796634 2.164507 14 C 5.145428 4.286984 2.991271 2.455498 3.791717 15 C 4.931778 3.789754 2.457225 2.988516 4.289270 16 H 4.994584 4.531709 3.746913 2.153271 2.751926 17 H 6.215363 5.370367 4.073935 3.387411 4.669771 18 H 5.903328 4.667597 3.388922 4.071049 5.373377 19 H 3.165608 3.159641 2.207409 1.095658 2.206831 20 H 2.691333 2.207209 1.095420 2.205849 3.147424 21 H 2.175017 1.109972 2.147954 3.106234 2.865202 22 H 1.108158 2.156899 3.464463 4.088601 3.335580 23 H 2.169201 3.354947 4.090165 3.462816 2.157789 24 H 2.896874 2.860487 3.107260 2.149158 1.109794 6 7 8 9 10 6 C 0.000000 7 H 4.994047 0.000000 8 H 2.167904 4.642649 0.000000 9 H 3.546678 2.778211 2.469403 0.000000 10 C 4.363249 1.091205 4.159410 2.868542 0.000000 11 C 3.827663 3.746292 4.885321 4.776268 2.860150 12 H 2.171141 5.541487 4.207032 5.101311 4.780382 13 H 1.108332 5.610980 2.253027 4.188005 4.847555 14 C 4.927244 3.285934 5.525841 5.022586 2.440291 15 C 5.138074 2.138282 5.229060 4.260663 1.410147 16 H 4.246281 4.490575 5.642699 5.531788 3.746169 17 H 5.899617 4.141075 6.587845 6.090057 3.407682 18 H 6.207694 2.492476 6.147477 4.966177 2.154913 19 H 2.687961 4.118196 3.275721 4.060683 3.090121 20 H 3.137807 3.018279 2.579858 2.741400 2.135932 21 H 2.912241 2.773351 3.081692 1.767866 2.763000 22 H 2.169564 4.874262 1.763922 2.463302 4.654312 23 H 1.108111 5.835804 2.852841 4.199579 5.309450 24 H 2.175528 4.308839 3.861573 3.920233 3.816174 11 12 13 14 15 11 C 0.000000 12 H 2.873301 0.000000 13 H 4.144936 2.481727 0.000000 14 C 1.410221 4.264275 5.202232 0.000000 15 C 2.440249 5.025827 5.487992 1.386746 0.000000 16 H 1.091022 2.788480 4.641196 2.139197 3.287190 17 H 2.155155 4.970576 6.123635 1.090286 2.137261 18 H 3.407923 6.094205 6.547234 2.137171 1.090344 19 H 2.134666 2.738307 2.551495 2.840215 3.237358 20 H 3.096152 4.048297 3.213152 3.247839 2.847083 21 H 3.803679 3.924512 3.862470 4.353224 3.954641 22 H 5.297202 4.179213 2.871905 6.107854 5.848096 23 H 4.656888 2.453561 1.763596 5.851275 6.114473 24 H 2.765913 1.767905 3.083455 3.962006 4.364762 16 17 18 19 20 16 H 0.000000 17 H 2.494100 0.000000 18 H 4.143386 2.436571 0.000000 19 H 3.018922 3.728099 4.258926 0.000000 20 H 4.121880 4.270939 3.734706 1.751013 0.000000 21 H 4.290235 5.381648 4.811173 3.703879 3.078897 22 H 5.811719 7.176204 6.785555 4.247536 3.745680 23 H 4.880412 6.787948 7.184171 3.736964 4.225195 24 H 2.774465 4.818125 5.395394 3.080282 3.696556 21 22 23 24 21 H 0.000000 22 H 2.472280 0.000000 23 H 3.422632 2.256282 0.000000 24 H 2.403249 3.379585 2.486258 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386663 -0.770852 0.173310 2 6 0 1.133907 -1.447688 -0.401309 3 6 0 -0.121014 -1.045956 0.321730 4 6 0 -0.125764 1.049430 0.317895 5 6 0 1.135244 1.450096 -0.395150 6 6 0 2.379919 0.770697 0.193750 7 1 0 -1.453116 -2.250322 -0.865399 8 1 0 2.550514 -1.138878 1.205790 9 1 0 1.262073 -2.549553 -0.358777 10 6 0 -1.371232 -1.431449 -0.148830 11 6 0 -1.373862 1.428665 -0.162916 12 1 0 1.264158 2.551752 -0.351020 13 1 0 2.514000 1.113607 1.239138 14 6 0 -2.545927 0.692203 0.106544 15 6 0 -2.544181 -0.694516 0.115059 16 1 0 -1.454402 2.240198 -0.887661 17 1 0 -3.502145 1.215981 0.101412 18 1 0 -3.499245 -1.220537 0.117116 19 1 0 -0.021985 0.880191 1.395418 20 1 0 -0.008228 -0.870767 1.397152 21 1 0 1.039327 -1.200365 -1.479235 22 1 0 3.265267 -1.116801 -0.406680 23 1 0 3.270071 1.138860 -0.353969 24 1 0 1.051197 1.202849 -1.473783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198535 1.1029809 0.8095886 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7255218417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000717 -0.000259 0.002188 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871634773014E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0025 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 -0.000142969 -0.000034466 0.000039954 2 6 0.000068441 0.000144010 -0.000048582 3 6 0.000073230 -0.000024533 0.000096230 4 6 0.000025740 0.000025720 0.000055143 5 6 0.000016484 -0.000134940 -0.000050749 6 6 -0.000126023 0.000052318 0.000020460 7 1 -0.000001917 -0.000008559 -0.000021105 8 1 0.000008507 -0.000036913 -0.000005323 9 1 0.000008916 -0.000018279 -0.000004316 10 6 0.000033068 -0.000131901 -0.000071898 11 6 0.000135284 0.000108772 -0.000009445 12 1 0.000018278 0.000019106 0.000001341 13 1 -0.000013366 0.000029551 -0.000012276 14 6 -0.000071255 0.000094832 0.000051089 15 6 -0.000105597 -0.000070624 0.000010883 16 1 0.000000170 -0.000003222 -0.000028370 17 1 -0.000009029 0.000015649 0.000006615 18 1 -0.000008039 -0.000021165 0.000025322 19 1 0.000013249 -0.000031575 -0.000025499 20 1 0.000028733 0.000022135 -0.000019286 21 1 0.000029781 0.000004097 -0.000006831 22 1 -0.000002261 -0.000033186 0.000002385 23 1 0.000002421 0.000030756 0.000002328 24 1 0.000018155 0.000002413 -0.000008069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144010 RMS 0.000054148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182273 RMS 0.000038522 Search for a saddle point. Step number 44 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 20 22 23 24 25 26 27 28 31 32 33 34 35 36 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07772 -0.00012 0.00517 0.00558 0.01288 Eigenvalues --- 0.01493 0.01810 0.02134 0.02318 0.02575 Eigenvalues --- 0.02744 0.02874 0.02951 0.03007 0.03303 Eigenvalues --- 0.03388 0.03527 0.04115 0.04271 0.05254 Eigenvalues --- 0.06043 0.07037 0.07463 0.07646 0.07803 Eigenvalues --- 0.08290 0.08990 0.09237 0.10002 0.10828 Eigenvalues --- 0.10917 0.11209 0.11325 0.11558 0.11945 Eigenvalues --- 0.12869 0.13461 0.15868 0.16117 0.18798 Eigenvalues --- 0.19666 0.21390 0.25196 0.25297 0.25334 Eigenvalues --- 0.25348 0.25453 0.25565 0.26788 0.26792 Eigenvalues --- 0.27175 0.27314 0.27477 0.27542 0.27768 Eigenvalues --- 0.29709 0.33519 0.35880 0.39695 0.40706 Eigenvalues --- 0.41625 0.45955 0.48870 0.51279 0.73601 Eigenvalues --- 0.75729 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33708 -0.29793 0.28444 0.23898 -0.23012 D21 D30 D23 D29 D31 1 -0.19949 0.19661 -0.19180 0.18360 0.18078 RFO step: Lambda0=5.905886995D-09 Lambda=-1.19327445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07811473 RMS(Int)= 0.00351454 Iteration 2 RMS(Cart)= 0.00464537 RMS(Int)= 0.00078553 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00078549 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90163 -0.00014 0.00000 -0.00068 -0.00103 2.90060 R2 2.91339 0.00003 0.00000 0.00038 -0.00028 2.91311 R3 2.09436 0.00001 0.00000 0.00021 0.00021 2.09457 R4 2.09412 0.00001 0.00000 -0.00045 -0.00045 2.09367 R5 2.84025 -0.00002 0.00000 -0.00028 -0.00013 2.84012 R6 2.09780 0.00002 0.00000 -0.00049 -0.00049 2.09732 R7 2.09754 0.00000 0.00000 -0.00081 -0.00081 2.09673 R8 2.62738 0.00008 0.00000 -0.00094 -0.00117 2.62621 R9 2.07004 -0.00001 0.00000 0.00153 0.00153 2.07157 R10 2.84032 -0.00006 0.00000 -0.00037 -0.00017 2.84015 R11 2.62716 -0.00002 0.00000 0.00349 0.00335 2.63051 R12 2.07049 -0.00002 0.00000 -0.00189 -0.00189 2.06861 R13 2.90158 -0.00014 0.00000 -0.00067 -0.00091 2.90067 R14 2.09769 0.00002 0.00000 0.00072 0.00072 2.09841 R15 2.09721 0.00001 0.00000 0.00077 0.00077 2.09798 R16 2.09444 -0.00001 0.00000 -0.00055 -0.00055 2.09389 R17 2.09403 0.00001 0.00000 0.00074 0.00074 2.09477 R18 2.06208 0.00002 0.00000 -0.00118 -0.00118 2.06089 R19 2.66479 0.00014 0.00000 -0.00062 -0.00031 2.66448 R20 2.66493 0.00012 0.00000 -0.00124 -0.00086 2.66408 R21 2.06173 0.00001 0.00000 0.00133 0.00133 2.06306 R22 2.62057 0.00018 0.00000 -0.00333 -0.00266 2.61791 R23 2.06034 0.00002 0.00000 0.00089 0.00089 2.06123 R24 2.06045 0.00002 0.00000 0.00000 0.00000 2.06045 A1 2.02879 0.00001 0.00000 -0.00641 -0.01047 2.01831 A2 1.89956 -0.00001 0.00000 -0.00004 0.00113 1.90069 A3 1.88956 -0.00002 0.00000 0.00530 0.00662 1.89617 A4 1.89687 0.00004 0.00000 0.00371 0.00472 1.90160 A5 1.89923 0.00000 0.00000 -0.00016 0.00130 1.90053 A6 1.84076 -0.00001 0.00000 -0.00209 -0.00269 1.83807 A7 1.96423 -0.00006 0.00000 -0.01360 -0.01573 1.94850 A8 1.90603 -0.00001 0.00000 0.00369 0.00470 1.91073 A9 1.91211 0.00001 0.00000 0.00305 0.00324 1.91535 A10 1.92119 0.00000 0.00000 0.00142 0.00229 1.92348 A11 1.91397 0.00006 0.00000 0.00556 0.00600 1.91997 A12 1.84233 -0.00001 0.00000 0.00086 0.00056 1.84289 A13 2.11048 0.00002 0.00000 0.01184 0.01304 2.12353 A14 2.01425 -0.00003 0.00000 -0.00158 -0.00213 2.01212 A15 2.05917 0.00001 0.00000 -0.00774 -0.00809 2.05108 A16 2.11345 -0.00001 0.00000 -0.00930 -0.00811 2.10534 A17 2.01336 -0.00001 0.00000 0.00426 0.00370 2.01706 A18 2.05702 0.00002 0.00000 0.00807 0.00773 2.06475 A19 1.96080 -0.00006 0.00000 0.00953 0.00764 1.96844 A20 1.92104 0.00001 0.00000 0.00031 0.00110 1.92214 A21 1.91575 0.00005 0.00000 -0.00412 -0.00374 1.91202 A22 1.90683 -0.00002 0.00000 -0.00317 -0.00224 1.90459 A23 1.91302 0.00003 0.00000 -0.00211 -0.00197 1.91104 A24 1.84267 -0.00001 0.00000 -0.00115 -0.00140 1.84127 A25 2.02739 0.00004 0.00000 0.00503 0.00089 2.02828 A26 1.89794 0.00003 0.00000 -0.00183 -0.00079 1.89715 A27 1.89879 -0.00001 0.00000 0.00052 0.00198 1.90077 A28 1.89961 -0.00004 0.00000 0.00071 0.00207 1.90168 A29 1.89083 -0.00002 0.00000 -0.00601 -0.00485 1.88598 A30 1.84028 0.00000 0.00000 0.00129 0.00069 1.84097 A31 2.09185 0.00002 0.00000 0.00379 0.00422 2.09607 A32 2.14091 -0.00004 0.00000 -0.00865 -0.00957 2.13133 A33 2.04052 0.00002 0.00000 0.00562 0.00607 2.04659 A34 2.13839 -0.00003 0.00000 0.00855 0.00769 2.14608 A35 2.09315 0.00002 0.00000 -0.00438 -0.00399 2.08916 A36 2.04207 0.00001 0.00000 -0.00525 -0.00483 2.03724 A37 2.12040 0.00000 0.00000 0.00194 0.00209 2.12248 A38 2.06819 -0.00001 0.00000 -0.00344 -0.00352 2.06467 A39 2.07320 0.00000 0.00000 -0.00049 -0.00055 2.07264 A40 2.12055 -0.00001 0.00000 -0.00007 -0.00001 2.12054 A41 2.06784 -0.00001 0.00000 0.00121 0.00115 2.06899 A42 2.07297 0.00002 0.00000 0.00078 0.00077 2.07374 D1 -1.00115 -0.00007 0.00000 -0.12482 -0.12401 -1.12516 D2 -3.14022 -0.00002 0.00000 -0.12005 -0.11964 3.02333 D3 1.13303 -0.00002 0.00000 -0.12480 -0.12475 1.00829 D4 1.14665 -0.00002 0.00000 -0.12458 -0.12442 1.02223 D5 -0.99242 0.00002 0.00000 -0.11981 -0.12005 -1.11247 D6 -3.00235 0.00002 0.00000 -0.12456 -0.12516 -3.12751 D7 3.13916 -0.00005 0.00000 -0.12429 -0.12353 3.01563 D8 1.00009 -0.00001 0.00000 -0.11952 -0.11916 0.88093 D9 -1.00984 -0.00001 0.00000 -0.12427 -0.12427 -1.13411 D10 -0.02552 0.00001 0.00000 0.18072 0.18049 0.15497 D11 2.12359 0.00001 0.00000 0.18383 0.18325 2.30683 D12 -2.16366 0.00002 0.00000 0.18466 0.18469 -1.97897 D13 -2.17472 -0.00001 0.00000 0.18242 0.18278 -1.99194 D14 -0.02561 -0.00001 0.00000 0.18553 0.18554 0.15992 D15 1.97033 0.00001 0.00000 0.18636 0.18698 2.15730 D16 2.11229 -0.00001 0.00000 0.18302 0.18277 2.29506 D17 -2.02179 -0.00001 0.00000 0.18613 0.18553 -1.83626 D18 -0.02585 0.00000 0.00000 0.18696 0.18697 0.16112 D19 3.01040 0.00004 0.00000 -0.00994 -0.01112 2.99928 D20 -0.60458 0.00004 0.00000 -0.00663 -0.00720 -0.61178 D21 -1.14226 -0.00001 0.00000 -0.01359 -0.01427 -1.15654 D22 1.52594 0.00000 0.00000 -0.01028 -0.01035 1.51559 D23 0.87727 0.00002 0.00000 -0.00853 -0.00878 0.86849 D24 -2.73771 0.00002 0.00000 -0.00521 -0.00486 -2.74257 D25 0.30526 0.00000 0.00000 -0.02173 -0.02156 0.28370 D26 -2.68078 0.00000 0.00000 -0.02825 -0.02781 -2.70859 D27 -2.35121 0.00001 0.00000 -0.02692 -0.02728 -2.37849 D28 0.94594 0.00001 0.00000 -0.03344 -0.03354 0.91240 D29 -3.00595 -0.00006 0.00000 -0.01815 -0.01704 -3.02299 D30 1.14817 0.00000 0.00000 -0.02086 -0.02024 1.12793 D31 -0.87272 -0.00002 0.00000 -0.01727 -0.01702 -0.88974 D32 0.60984 -0.00005 0.00000 -0.02732 -0.02675 0.58308 D33 -1.51923 0.00001 0.00000 -0.03003 -0.02996 -1.54919 D34 2.74306 -0.00002 0.00000 -0.02644 -0.02673 2.71633 D35 2.68951 0.00002 0.00000 -0.03420 -0.03456 2.65495 D36 -0.29938 0.00002 0.00000 -0.02519 -0.02537 -0.32474 D37 -0.93766 0.00001 0.00000 -0.02596 -0.02579 -0.96345 D38 2.35664 0.00000 0.00000 -0.01695 -0.01660 2.34004 D39 1.03445 0.00006 0.00000 -0.11035 -0.11105 0.92340 D40 -1.11379 0.00003 0.00000 -0.11214 -0.11232 -1.22611 D41 -3.10642 0.00005 0.00000 -0.11088 -0.11166 3.06510 D42 -3.11161 0.00002 0.00000 -0.10577 -0.10606 3.06552 D43 1.02334 -0.00002 0.00000 -0.10756 -0.10733 0.91601 D44 -0.96929 0.00001 0.00000 -0.10629 -0.10667 -1.07596 D45 -1.10033 0.00001 0.00000 -0.11008 -0.11006 -1.21039 D46 3.03462 -0.00002 0.00000 -0.11187 -0.11134 2.92328 D47 1.04199 0.00001 0.00000 -0.11061 -0.11068 0.93131 D48 0.68463 0.00001 0.00000 -0.00179 -0.00219 0.68244 D49 -2.68267 0.00002 0.00000 0.00809 0.00785 -2.67483 D50 -2.30570 0.00001 0.00000 -0.00802 -0.00818 -2.31387 D51 0.61018 0.00001 0.00000 0.00186 0.00187 0.61205 D52 -0.68493 -0.00002 0.00000 -0.00303 -0.00270 -0.68763 D53 2.68018 -0.00002 0.00000 0.00729 0.00741 2.68759 D54 2.30816 -0.00001 0.00000 -0.01177 -0.01161 2.29655 D55 -0.60991 -0.00001 0.00000 -0.00145 -0.00149 -0.61141 D56 -0.00300 -0.00001 0.00000 0.02509 0.02503 0.02204 D57 -2.91823 -0.00001 0.00000 0.01513 0.01492 -2.90331 D58 2.91446 -0.00001 0.00000 0.01438 0.01451 2.92896 D59 -0.00078 -0.00001 0.00000 0.00442 0.00439 0.00362 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.352547 0.001800 NO RMS Displacement 0.078188 0.001200 NO Predicted change in Energy=-3.706385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294414 1.441285 0.432934 2 6 0 -2.554732 0.852779 -0.216122 3 6 0 -3.796938 1.235050 0.538587 4 6 0 -3.687997 3.320716 0.729209 5 6 0 -2.455233 3.736289 -0.023405 6 6 0 -1.198841 2.979867 0.429845 7 1 0 -5.192225 0.231608 -0.760255 8 1 0 -1.225887 1.078424 1.478011 9 1 0 -2.462631 -0.252011 -0.268372 10 6 0 -5.065644 0.957021 0.044179 11 6 0 -4.941224 3.798252 0.356296 12 1 0 -2.285283 4.827316 0.094225 13 1 0 -0.920839 3.320554 1.446899 14 6 0 -6.133911 3.081996 0.584161 15 6 0 -6.198095 1.707809 0.420907 16 1 0 -5.016204 4.690933 -0.267694 17 1 0 -7.064485 3.643390 0.677006 18 1 0 -7.176476 1.227770 0.386527 19 1 0 -3.530332 3.038299 1.774992 20 1 0 -3.681225 1.304162 1.626499 21 1 0 -2.629342 1.195886 -1.268641 22 1 0 -0.404758 1.025569 -0.080082 23 1 0 -0.358402 3.286217 -0.224828 24 1 0 -2.612095 3.576050 -1.110726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534932 0.000000 3 C 2.513230 1.502928 0.000000 4 C 3.057660 2.875527 2.097190 0.000000 5 C 2.612046 2.891655 2.893475 1.502942 0.000000 6 C 1.541550 2.603885 3.131504 2.530158 1.534969 7 H 4.252052 2.763748 2.154231 3.744836 4.507423 8 H 1.108400 2.164910 2.741780 3.413293 3.290864 9 H 2.173433 1.109852 2.154741 3.906542 3.995822 10 C 3.822018 2.526520 1.389731 2.820325 3.813547 11 C 4.342855 3.833904 2.812938 1.392007 2.515585 12 H 3.544256 3.995731 3.922618 2.154218 1.110433 13 H 2.167795 3.394873 3.666920 2.858713 2.165408 14 C 5.112293 4.291898 2.979048 2.461812 3.785486 15 C 4.910934 3.796179 2.450082 2.999519 4.280322 16 H 4.990272 4.559927 3.752309 2.153008 2.744011 17 H 6.180821 5.378016 4.061541 3.392272 4.663090 18 H 5.886120 4.675930 3.382965 4.082566 5.361982 19 H 3.057925 3.113331 2.202608 1.094659 2.208451 20 H 2.672128 2.206351 1.096229 2.207185 3.184412 21 H 2.176605 1.109543 2.151949 3.102750 2.834532 22 H 1.107922 2.161192 3.454492 4.086846 3.399361 23 H 2.170839 3.278043 4.075980 3.463752 2.154027 24 H 2.945571 2.867022 3.099091 2.146654 1.110203 6 7 8 9 10 6 C 0.000000 7 H 4.991631 0.000000 8 H 2.171375 4.632362 0.000000 9 H 3.539732 2.815407 2.519811 0.000000 10 C 4.380960 1.090578 4.100531 2.887061 0.000000 11 C 3.831527 3.745749 4.739140 4.789391 2.861029 12 H 2.169347 5.504633 4.134172 5.095340 4.765721 13 H 1.108040 5.714705 2.263000 4.252352 4.973260 14 C 4.938539 3.289216 5.376056 5.031969 2.438912 15 C 5.158561 2.141515 5.122153 4.274306 1.409983 16 H 4.241058 4.489897 5.519440 5.563581 3.747240 17 H 5.908226 4.148654 6.427277 6.102863 3.407698 18 H 6.229274 2.498940 6.051707 4.983872 2.155486 19 H 2.692338 4.131208 3.039700 4.017643 3.112011 20 H 3.225244 3.021603 2.470160 2.738097 2.130929 21 H 2.848469 2.785078 3.086678 1.767692 2.777790 22 H 2.170223 4.900290 1.762016 2.429507 4.663046 23 H 1.108505 5.743097 2.920024 4.116883 5.258863 24 H 2.173956 4.238536 3.855032 3.922492 3.770016 11 12 13 14 15 11 C 0.000000 12 H 2.860364 0.000000 13 H 4.192983 2.441672 0.000000 14 C 1.409768 4.254188 5.289361 0.000000 15 C 2.440051 5.014793 5.612756 1.385338 0.000000 16 H 1.091726 2.758173 4.646481 2.136259 3.281778 17 H 2.152921 4.958033 6.200108 1.090757 2.136045 18 H 3.406559 6.079963 6.681103 2.136389 1.090344 19 H 2.140290 2.752400 2.645140 2.863322 3.274250 20 H 3.069446 4.087681 3.423131 3.203566 2.819755 21 H 3.841553 3.893978 3.848032 4.390021 3.981537 22 H 5.334578 4.245001 2.804455 6.123177 5.854843 23 H 4.647811 2.487901 1.764139 5.835466 6.083614 24 H 2.761589 1.767592 3.076861 3.939533 4.323843 16 17 18 19 20 16 H 0.000000 17 H 2.487018 0.000000 18 H 4.133798 2.435599 0.000000 19 H 3.018540 3.749926 4.301189 0.000000 20 H 4.103700 4.221371 3.709468 1.747012 0.000000 21 H 4.349064 5.426445 4.839114 3.670145 3.082209 22 H 5.893685 7.195701 6.790786 4.154707 3.704762 23 H 4.865202 6.775870 7.148223 3.757909 4.289184 24 H 2.780901 4.798364 5.346940 3.075663 3.714420 21 22 23 24 21 H 0.000000 22 H 2.527934 0.000000 23 H 3.258250 2.265751 0.000000 24 H 2.385458 3.526970 2.438842 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358396 -0.768723 0.250260 2 6 0 1.138928 -1.453281 -0.382429 3 6 0 -0.137515 -1.058030 0.305510 4 6 0 -0.106531 1.038793 0.329649 5 6 0 1.132794 1.438111 -0.420986 6 6 0 2.400689 0.767170 0.125285 7 1 0 -1.458254 -2.212795 -0.944641 8 1 0 2.408551 -1.044173 1.322716 9 1 0 1.270730 -2.554562 -0.342676 10 6 0 -1.380679 -1.421271 -0.198429 11 6 0 -1.363981 1.438462 -0.113936 12 1 0 1.261319 2.540572 -0.387499 13 1 0 2.636570 1.198030 1.118498 14 6 0 -2.537362 0.699190 0.139245 15 6 0 -2.549078 -0.685076 0.086022 16 1 0 -1.451363 2.275074 -0.809860 17 1 0 -3.489151 1.231496 0.161544 18 1 0 -3.508809 -1.202090 0.064516 19 1 0 0.029864 0.846820 1.398678 20 1 0 -0.056444 -0.898020 1.386964 21 1 0 1.083600 -1.198327 -1.460865 22 1 0 3.276674 -1.190988 -0.203556 23 1 0 3.248984 1.051041 -0.529388 24 1 0 1.013755 1.185856 -1.495578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217432 1.1039272 0.8111200 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8292611522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001206 0.000159 0.002406 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871888863678E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0025 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 0.000306582 0.000093693 0.000112305 2 6 -0.000280674 -0.000292791 -0.000049178 3 6 -0.000646582 -0.000635191 -0.000101008 4 6 -0.001645467 0.001021129 -0.000782111 5 6 -0.000230452 0.000516248 0.000543280 6 6 0.000720913 -0.000155031 -0.000369818 7 1 -0.000041532 0.000006376 -0.000008537 8 1 0.000004097 0.000025510 -0.000000608 9 1 -0.000060261 0.000051120 0.000125722 10 6 0.001449691 -0.000321278 -0.000371283 11 6 0.002103325 -0.000028741 0.000342686 12 1 -0.000090689 -0.000047550 -0.000045934 13 1 -0.000004506 -0.000098673 0.000064415 14 6 -0.000794791 0.001175785 -0.000087515 15 6 -0.000746316 -0.000952457 0.000399987 16 1 0.000086376 -0.000113156 0.000030623 17 1 -0.000062206 -0.000034223 0.000150613 18 1 0.000005282 -0.000031024 -0.000033564 19 1 0.000003739 0.000107295 0.000002849 20 1 0.000012003 -0.000197685 0.000059954 21 1 -0.000042712 -0.000143548 -0.000005745 22 1 -0.000019391 0.000166970 -0.000084819 23 1 0.000063322 -0.000080603 0.000086020 24 1 -0.000089751 -0.000032175 0.000021664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103325 RMS 0.000493626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836911 RMS 0.000318749 Search for a saddle point. Step number 45 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 24 25 29 30 31 32 36 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08155 0.00006 0.00380 0.00527 0.01297 Eigenvalues --- 0.01477 0.01810 0.02126 0.02325 0.02576 Eigenvalues --- 0.02745 0.02879 0.02955 0.03012 0.03298 Eigenvalues --- 0.03386 0.03515 0.04093 0.04247 0.05244 Eigenvalues --- 0.06024 0.07037 0.07461 0.07644 0.07801 Eigenvalues --- 0.08289 0.08988 0.09223 0.10008 0.10829 Eigenvalues --- 0.10919 0.11217 0.11316 0.11555 0.11947 Eigenvalues --- 0.12877 0.13490 0.15756 0.15953 0.18678 Eigenvalues --- 0.19624 0.21317 0.25186 0.25295 0.25332 Eigenvalues --- 0.25347 0.25447 0.25556 0.26766 0.26787 Eigenvalues --- 0.27163 0.27276 0.27466 0.27527 0.27768 Eigenvalues --- 0.29686 0.33434 0.35868 0.39626 0.40586 Eigenvalues --- 0.41607 0.46019 0.48965 0.51205 0.73540 Eigenvalues --- 0.75641 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33691 -0.30342 0.28470 0.24358 -0.23150 D21 D30 D23 D29 D31 1 -0.19947 0.19627 -0.19195 0.18178 0.17936 RFO step: Lambda0=1.303865043D-05 Lambda=-6.90743067D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04026900 RMS(Int)= 0.00093518 Iteration 2 RMS(Cart)= 0.00123549 RMS(Int)= 0.00020777 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00020777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90060 0.00055 0.00000 0.00092 0.00082 2.90142 R2 2.91311 0.00038 0.00000 0.00039 0.00021 2.91332 R3 2.09457 -0.00001 0.00000 -0.00015 -0.00015 2.09443 R4 2.09367 -0.00004 0.00000 0.00029 0.00029 2.09396 R5 2.84012 -0.00014 0.00000 0.00005 0.00009 2.84021 R6 2.09732 -0.00006 0.00000 0.00037 0.00037 2.09769 R7 2.09673 -0.00004 0.00000 0.00020 0.00020 2.09693 R8 2.62621 -0.00070 0.00000 0.00070 0.00063 2.62684 R9 2.07157 0.00005 0.00000 -0.00075 -0.00075 2.07082 R10 2.84015 0.00002 0.00000 0.00019 0.00024 2.84039 R11 2.63051 -0.00162 0.00000 -0.00257 -0.00259 2.62792 R12 2.06861 -0.00002 0.00000 0.00106 0.00106 2.06967 R13 2.90067 0.00087 0.00000 0.00102 0.00097 2.90164 R14 2.09841 -0.00007 0.00000 -0.00050 -0.00050 2.09791 R15 2.09798 0.00000 0.00000 -0.00025 -0.00025 2.09773 R16 2.09389 0.00003 0.00000 0.00046 0.00046 2.09435 R17 2.09477 -0.00003 0.00000 -0.00054 -0.00054 2.09423 R18 2.06089 0.00001 0.00000 0.00061 0.00061 2.06150 R19 2.66448 0.00115 0.00000 0.00044 0.00052 2.66500 R20 2.66408 0.00110 0.00000 0.00060 0.00071 2.66478 R21 2.06306 -0.00012 0.00000 -0.00075 -0.00075 2.06232 R22 2.61791 0.00184 0.00000 0.00272 0.00290 2.62081 R23 2.06123 0.00005 0.00000 -0.00071 -0.00071 2.06052 R24 2.06045 0.00001 0.00000 -0.00018 -0.00018 2.06028 A1 2.01831 0.00043 0.00000 0.00872 0.00762 2.02594 A2 1.90069 -0.00010 0.00000 -0.00159 -0.00127 1.89942 A3 1.89617 -0.00010 0.00000 -0.00453 -0.00418 1.89200 A4 1.90160 -0.00016 0.00000 -0.00313 -0.00285 1.89875 A5 1.90053 -0.00020 0.00000 -0.00223 -0.00184 1.89869 A6 1.83807 0.00011 0.00000 0.00225 0.00209 1.84016 A7 1.94850 0.00006 0.00000 0.00990 0.00930 1.95780 A8 1.91073 0.00016 0.00000 -0.00366 -0.00337 1.90736 A9 1.91535 -0.00012 0.00000 -0.00143 -0.00137 1.91397 A10 1.92348 -0.00007 0.00000 -0.00261 -0.00237 1.92111 A11 1.91997 -0.00004 0.00000 -0.00281 -0.00268 1.91728 A12 1.84289 0.00000 0.00000 -0.00002 -0.00011 1.84278 A13 2.12353 0.00021 0.00000 -0.00843 -0.00810 2.11543 A14 2.01212 -0.00010 0.00000 0.00086 0.00069 2.01282 A15 2.05108 -0.00001 0.00000 0.00446 0.00435 2.05543 A16 2.10534 0.00054 0.00000 0.00291 0.00321 2.10855 A17 2.01706 -0.00027 0.00000 -0.00240 -0.00254 2.01452 A18 2.06475 -0.00018 0.00000 -0.00389 -0.00399 2.06077 A19 1.96844 0.00040 0.00000 -0.00131 -0.00178 1.96666 A20 1.92214 -0.00016 0.00000 -0.00129 -0.00108 1.92107 A21 1.91202 -0.00019 0.00000 0.00087 0.00095 1.91297 A22 1.90459 0.00011 0.00000 0.00072 0.00096 1.90555 A23 1.91104 -0.00022 0.00000 0.00025 0.00028 1.91132 A24 1.84127 0.00004 0.00000 0.00091 0.00085 1.84211 A25 2.02828 0.00030 0.00000 0.00204 0.00097 2.02925 A26 1.89715 -0.00017 0.00000 -0.00086 -0.00060 1.89656 A27 1.90077 -0.00015 0.00000 -0.00156 -0.00117 1.89960 A28 1.90168 -0.00007 0.00000 -0.00193 -0.00158 1.90010 A29 1.88598 0.00002 0.00000 0.00227 0.00258 1.88856 A30 1.84097 0.00004 0.00000 -0.00015 -0.00030 1.84067 A31 2.09607 0.00017 0.00000 -0.00197 -0.00185 2.09422 A32 2.13133 -0.00022 0.00000 0.00536 0.00510 2.13644 A33 2.04659 0.00004 0.00000 -0.00356 -0.00343 2.04316 A34 2.14608 -0.00019 0.00000 -0.00334 -0.00355 2.14253 A35 2.08916 0.00001 0.00000 0.00173 0.00183 2.09099 A36 2.03724 0.00016 0.00000 0.00221 0.00231 2.03955 A37 2.12248 0.00013 0.00000 -0.00188 -0.00184 2.12065 A38 2.06467 0.00001 0.00000 0.00293 0.00291 2.06758 A39 2.07264 -0.00011 0.00000 0.00036 0.00034 2.07298 A40 2.12054 0.00024 0.00000 -0.00028 -0.00027 2.12027 A41 2.06899 -0.00015 0.00000 -0.00047 -0.00049 2.06849 A42 2.07374 -0.00010 0.00000 -0.00048 -0.00048 2.07326 D1 -1.12516 0.00007 0.00000 0.06587 0.06607 -1.05909 D2 3.02333 0.00001 0.00000 0.06509 0.06519 3.08852 D3 1.00829 -0.00002 0.00000 0.06799 0.06799 1.07628 D4 1.02223 0.00009 0.00000 0.06675 0.06678 1.08901 D5 -1.11247 0.00003 0.00000 0.06597 0.06591 -1.04656 D6 -3.12751 0.00000 0.00000 0.06887 0.06870 -3.05881 D7 3.01563 0.00011 0.00000 0.06619 0.06638 3.08202 D8 0.88093 0.00005 0.00000 0.06541 0.06551 0.94644 D9 -1.13411 0.00002 0.00000 0.06830 0.06831 -1.06581 D10 0.15497 0.00006 0.00000 -0.09143 -0.09149 0.06348 D11 2.30683 0.00005 0.00000 -0.09321 -0.09336 2.21347 D12 -1.97897 -0.00006 0.00000 -0.09467 -0.09466 -2.07363 D13 -1.99194 0.00001 0.00000 -0.09313 -0.09303 -2.08498 D14 0.15992 0.00000 0.00000 -0.09491 -0.09491 0.06502 D15 2.15730 -0.00011 0.00000 -0.09636 -0.09620 2.06110 D16 2.29506 0.00007 0.00000 -0.09295 -0.09302 2.20204 D17 -1.83626 0.00007 0.00000 -0.09473 -0.09489 -1.93115 D18 0.16112 -0.00005 0.00000 -0.09618 -0.09619 0.06494 D19 2.99928 -0.00042 0.00000 0.00403 0.00372 3.00300 D20 -0.61178 -0.00021 0.00000 -0.00170 -0.00185 -0.61363 D21 -1.15654 -0.00022 0.00000 0.00429 0.00410 -1.15244 D22 1.51559 -0.00001 0.00000 -0.00144 -0.00147 1.51412 D23 0.86849 -0.00029 0.00000 0.00109 0.00102 0.86951 D24 -2.74257 -0.00008 0.00000 -0.00464 -0.00455 -2.74712 D25 0.28370 0.00020 0.00000 0.01046 0.01050 0.29420 D26 -2.70859 0.00025 0.00000 0.01215 0.01226 -2.69633 D27 -2.37849 0.00001 0.00000 0.01733 0.01723 -2.36126 D28 0.91240 0.00005 0.00000 0.01903 0.01900 0.93140 D29 -3.02299 0.00037 0.00000 0.00916 0.00944 -3.01354 D30 1.12793 0.00007 0.00000 0.01008 0.01023 1.13816 D31 -0.88974 0.00022 0.00000 0.00921 0.00927 -0.88047 D32 0.58308 0.00022 0.00000 0.01792 0.01806 0.60115 D33 -1.54919 -0.00008 0.00000 0.01884 0.01885 -1.53034 D34 2.71633 0.00007 0.00000 0.01797 0.01789 2.73422 D35 2.65495 -0.00011 0.00000 0.01916 0.01905 2.67400 D36 -0.32474 -0.00005 0.00000 0.01441 0.01435 -0.31039 D37 -0.96345 0.00003 0.00000 0.01061 0.01065 -0.95280 D38 2.34004 0.00008 0.00000 0.00587 0.00595 2.34599 D39 0.92340 -0.00011 0.00000 0.05335 0.05315 0.97655 D40 -1.22611 -0.00005 0.00000 0.05457 0.05452 -1.17159 D41 3.06510 -0.00008 0.00000 0.05455 0.05434 3.11944 D42 3.06552 0.00003 0.00000 0.05134 0.05125 3.11677 D43 0.91601 0.00009 0.00000 0.05255 0.05261 0.96862 D44 -1.07596 0.00006 0.00000 0.05253 0.05243 -1.02353 D45 -1.21039 0.00002 0.00000 0.05296 0.05294 -1.15744 D46 2.92328 0.00007 0.00000 0.05418 0.05431 2.97760 D47 0.93131 0.00005 0.00000 0.05415 0.05413 0.98544 D48 0.68244 0.00013 0.00000 0.00251 0.00240 0.68484 D49 -2.67483 0.00004 0.00000 -0.00417 -0.00424 -2.67907 D50 -2.31387 0.00016 0.00000 0.00405 0.00401 -2.30986 D51 0.61205 0.00007 0.00000 -0.00263 -0.00263 0.60942 D52 -0.68763 0.00009 0.00000 0.00295 0.00303 -0.68460 D53 2.68759 -0.00002 0.00000 -0.00410 -0.00408 2.68351 D54 2.29655 0.00002 0.00000 0.00754 0.00757 2.30413 D55 -0.61141 -0.00009 0.00000 0.00049 0.00047 -0.61094 D56 0.02204 -0.00008 0.00000 -0.01422 -0.01424 0.00780 D57 -2.90331 0.00001 0.00000 -0.00752 -0.00758 -2.91089 D58 2.92896 0.00004 0.00000 -0.00680 -0.00678 2.92218 D59 0.00362 0.00013 0.00000 -0.00011 -0.00012 0.00349 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.190568 0.001800 NO RMS Displacement 0.040205 0.001200 NO Predicted change in Energy=-3.317596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282410 1.437392 0.395335 2 6 0 -2.562151 0.850997 -0.217649 3 6 0 -3.791536 1.243370 0.552797 4 6 0 -3.696306 3.329568 0.720268 5 6 0 -2.450374 3.739126 -0.013995 6 6 0 -1.205483 2.975750 0.460567 7 1 0 -5.194753 0.210213 -0.712847 8 1 0 -1.156579 1.029961 1.418343 9 1 0 -2.475369 -0.254877 -0.259145 10 6 0 -5.064190 0.954154 0.074280 11 6 0 -4.943494 3.800844 0.324943 12 1 0 -2.277893 4.829137 0.106828 13 1 0 -0.976853 3.275569 1.502743 14 6 0 -6.138119 3.090315 0.562688 15 6 0 -6.197939 1.710465 0.436809 16 1 0 -5.012327 4.679898 -0.318120 17 1 0 -7.070021 3.651278 0.638917 18 1 0 -7.174948 1.227143 0.414415 19 1 0 -3.555647 3.064500 1.773579 20 1 0 -3.659658 1.321584 1.637849 21 1 0 -2.656719 1.182378 -1.272430 22 1 0 -0.414119 1.060787 -0.180926 23 1 0 -0.339832 3.316620 -0.141601 24 1 0 -2.590492 3.579060 -1.103494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535365 0.000000 3 C 2.521538 1.502973 0.000000 4 C 3.084284 2.882587 2.095075 0.000000 5 C 2.613364 2.897457 2.889423 1.503072 0.000000 6 C 1.541661 2.610575 3.114052 2.529195 1.535481 7 H 4.247407 2.754345 2.153668 3.745603 4.524737 8 H 1.108322 2.164285 2.781674 3.496529 3.326420 9 H 2.171467 1.110050 2.153204 3.911289 4.001597 10 C 3.826024 2.521123 1.390062 2.816203 3.820458 11 C 4.358257 3.829726 2.814179 1.390634 2.516811 12 H 3.546570 4.001460 3.917618 2.153348 1.110167 13 H 2.167628 3.369194 3.599260 2.830301 2.164865 14 C 5.132064 4.290806 2.986262 2.458562 3.788533 15 C 4.923284 3.792882 2.454060 2.993329 4.285200 16 H 4.993511 4.546860 3.749474 2.152569 2.746116 17 H 6.201377 5.375516 4.068649 3.389996 4.666386 18 H 5.896319 4.671069 3.386280 4.076113 5.367979 19 H 3.116833 3.138729 2.205101 1.095221 2.207299 20 H 2.684877 2.206547 1.095832 2.208008 3.167880 21 H 2.176051 1.109648 2.150112 3.108377 2.857131 22 H 1.108077 2.158565 3.461016 4.090509 3.368634 23 H 2.169850 3.320208 4.085929 3.465386 2.156196 24 H 2.923065 2.868423 3.105037 2.147365 1.110073 6 7 8 9 10 6 C 0.000000 7 H 4.993934 0.000000 8 H 2.169291 4.639052 0.000000 9 H 3.545073 2.795926 2.490779 0.000000 10 C 4.373293 1.090901 4.132999 2.876617 0.000000 11 C 3.830392 3.746035 4.818096 4.783479 2.860252 12 H 2.170308 5.523984 4.172668 5.100993 4.772840 13 H 1.108284 5.665327 2.254369 4.220645 4.912820 14 C 4.935023 3.288148 5.458292 5.028067 2.440297 15 C 5.150353 2.139825 5.180908 4.266668 1.410255 16 H 4.242939 4.490788 5.586066 5.549021 3.746710 17 H 5.906010 4.145459 6.515183 6.097163 3.408321 18 H 6.220472 2.495204 6.104713 4.973541 2.155345 19 H 2.693539 4.125038 3.165608 4.039459 3.101109 20 H 3.185158 3.019509 2.529552 2.736121 2.133651 21 H 2.885402 2.774861 3.084463 1.767863 2.767965 22 H 2.169067 4.884760 1.763479 2.446598 4.658290 23 H 1.108219 5.791921 2.886054 4.162922 5.286531 24 H 2.174515 4.275969 3.861822 3.927499 3.794267 11 12 13 14 15 11 C 0.000000 12 H 2.865377 0.000000 13 H 4.171015 2.460662 0.000000 14 C 1.410143 4.258245 5.249446 0.000000 15 C 2.440457 5.020136 5.553873 1.386871 0.000000 16 H 1.091331 2.771278 4.644646 2.137757 3.285289 17 H 2.154778 4.963362 6.165554 1.090382 2.137318 18 H 3.407540 6.086881 6.617922 2.137384 1.090251 19 H 2.137023 2.743111 2.601554 2.852382 3.256082 20 H 3.085237 4.068934 3.321709 3.229110 2.834890 21 H 3.825873 3.917232 3.860697 4.373560 3.967444 22 H 5.317805 4.213895 2.838427 6.118506 5.852884 23 H 4.652510 2.470933 1.763901 5.845286 6.101780 24 H 2.761565 1.767848 3.080325 3.949771 4.344866 16 17 18 19 20 16 H 0.000000 17 H 2.491603 0.000000 18 H 4.139451 2.436769 0.000000 19 H 3.017719 3.739330 4.280484 0.000000 20 H 4.115070 4.249225 3.723302 1.751284 0.000000 21 H 4.323452 5.406103 4.823053 3.691697 3.081394 22 H 5.853230 7.189146 6.789029 4.207631 3.729542 23 H 4.870514 6.783558 7.168953 3.751393 4.262377 24 H 2.773796 4.807016 5.371480 3.077961 3.708675 21 22 23 24 21 H 0.000000 22 H 2.497083 0.000000 23 H 3.346898 2.257398 0.000000 24 H 2.403541 3.453900 2.461622 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374483 -0.770198 0.209158 2 6 0 1.136255 -1.451752 -0.390527 3 6 0 -0.129077 -1.051535 0.314944 4 6 0 -0.117518 1.043487 0.324415 5 6 0 1.133046 1.445661 -0.406043 6 6 0 2.391408 0.770530 0.158249 7 1 0 -1.454688 -2.232472 -0.904248 8 1 0 2.485584 -1.093795 1.263349 9 1 0 1.265850 -2.553262 -0.344812 10 6 0 -1.375367 -1.426549 -0.173316 11 6 0 -1.369482 1.433486 -0.138566 12 1 0 1.260694 2.547689 -0.364654 13 1 0 2.577963 1.157139 1.180024 14 6 0 -2.542914 0.695951 0.121436 15 6 0 -2.546954 -0.690751 0.100194 16 1 0 -1.452555 2.257972 -0.848724 17 1 0 -3.497137 1.223511 0.129879 18 1 0 -3.503969 -1.212909 0.089220 19 1 0 0.002139 0.864614 1.398284 20 1 0 -0.032063 -0.886331 1.393899 21 1 0 1.060178 -1.205083 -1.469734 22 1 0 3.272853 -1.154406 -0.313480 23 1 0 3.260849 1.099108 -0.445291 24 1 0 1.031018 1.198242 -1.483372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4200381 1.1030714 0.8097369 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7339729301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000625 -0.000145 -0.001334 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871638352547E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0025 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 -0.000071683 -0.000013379 0.000014982 2 6 0.000043763 0.000071254 -0.000038278 3 6 0.000022400 0.000031291 0.000071527 4 6 0.000068581 -0.000042027 -0.000003328 5 6 0.000027211 -0.000067642 -0.000006366 6 6 -0.000078964 0.000033928 0.000010399 7 1 0.000004108 -0.000002698 -0.000008935 8 1 0.000008567 -0.000025903 0.000000284 9 1 0.000005455 -0.000008043 0.000002552 10 6 0.000008999 -0.000070936 -0.000053556 11 6 0.000004926 0.000076177 -0.000000726 12 1 0.000010856 0.000011761 -0.000014181 13 1 -0.000018682 0.000010508 -0.000008455 14 6 -0.000022597 0.000058995 0.000027819 15 6 -0.000046163 -0.000043063 0.000021110 16 1 0.000004165 0.000002622 -0.000006687 17 1 -0.000005101 0.000003439 -0.000004347 18 1 -0.000002977 -0.000008800 0.000009410 19 1 0.000007428 -0.000021206 -0.000007628 20 1 0.000009422 0.000004095 -0.000003957 21 1 0.000011441 0.000002965 -0.000005879 22 1 -0.000002233 -0.000013738 0.000004076 23 1 0.000003059 0.000022336 0.000003724 24 1 0.000008020 -0.000011938 -0.000003559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078964 RMS 0.000030501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104342 RMS 0.000021600 Search for a saddle point. Step number 46 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 28 29 31 32 35 36 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08010 0.00009 0.00550 0.00573 0.01269 Eigenvalues --- 0.01497 0.01803 0.02128 0.02336 0.02582 Eigenvalues --- 0.02752 0.02860 0.02954 0.03009 0.03303 Eigenvalues --- 0.03386 0.03507 0.04093 0.04239 0.05248 Eigenvalues --- 0.05996 0.07034 0.07461 0.07645 0.07801 Eigenvalues --- 0.08293 0.09000 0.09223 0.10008 0.10827 Eigenvalues --- 0.10919 0.11219 0.11315 0.11556 0.11958 Eigenvalues --- 0.12882 0.13483 0.15816 0.16051 0.18698 Eigenvalues --- 0.19641 0.21355 0.25192 0.25296 0.25333 Eigenvalues --- 0.25347 0.25452 0.25561 0.26780 0.26787 Eigenvalues --- 0.27169 0.27295 0.27470 0.27543 0.27769 Eigenvalues --- 0.29702 0.33479 0.35882 0.39672 0.40645 Eigenvalues --- 0.41622 0.46090 0.49029 0.51398 0.73576 Eigenvalues --- 0.75789 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D37 D19 1 -0.33940 -0.30491 0.28148 0.24247 -0.23188 D21 D30 D23 D29 D31 1 -0.20184 0.19499 -0.19370 0.18121 0.17830 RFO step: Lambda0=1.834191492D-08 Lambda=-1.88753274D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01109969 RMS(Int)= 0.00007535 Iteration 2 RMS(Cart)= 0.00009862 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90142 -0.00008 0.00000 -0.00011 -0.00011 2.90131 R2 2.91332 0.00000 0.00000 0.00012 0.00011 2.91343 R3 2.09443 0.00001 0.00000 -0.00004 -0.00004 2.09439 R4 2.09396 0.00000 0.00000 0.00011 0.00011 2.09408 R5 2.84021 0.00001 0.00000 0.00007 0.00008 2.84028 R6 2.09769 0.00001 0.00000 0.00010 0.00010 2.09779 R7 2.09693 0.00001 0.00000 0.00013 0.00013 2.09706 R8 2.62684 0.00004 0.00000 0.00032 0.00032 2.62716 R9 2.07082 0.00000 0.00000 -0.00019 -0.00019 2.07064 R10 2.84039 -0.00004 0.00000 -0.00006 -0.00006 2.84034 R11 2.62792 0.00004 0.00000 0.00007 0.00007 2.62798 R12 2.06967 0.00000 0.00000 0.00026 0.00026 2.06993 R13 2.90164 -0.00010 0.00000 -0.00033 -0.00034 2.90130 R14 2.09791 0.00001 0.00000 -0.00006 -0.00006 2.09785 R15 2.09773 0.00000 0.00000 -0.00015 -0.00015 2.09759 R16 2.09435 -0.00001 0.00000 0.00000 0.00000 2.09435 R17 2.09423 0.00001 0.00000 -0.00005 -0.00005 2.09418 R18 2.06150 0.00001 0.00000 0.00010 0.00010 2.06161 R19 2.66500 0.00006 0.00000 0.00003 0.00004 2.66503 R20 2.66478 0.00004 0.00000 0.00010 0.00011 2.66489 R21 2.06232 0.00001 0.00000 -0.00024 -0.00024 2.06208 R22 2.62081 0.00008 0.00000 0.00017 0.00018 2.62099 R23 2.06052 0.00001 0.00000 -0.00003 -0.00003 2.06049 R24 2.06028 0.00001 0.00000 0.00006 0.00006 2.06034 A1 2.02594 -0.00001 0.00000 0.00057 0.00049 2.02642 A2 1.89942 -0.00001 0.00000 0.00016 0.00019 1.89961 A3 1.89200 0.00000 0.00000 -0.00088 -0.00085 1.89114 A4 1.89875 0.00003 0.00000 0.00001 0.00003 1.89877 A5 1.89869 0.00000 0.00000 0.00025 0.00028 1.89897 A6 1.84016 -0.00001 0.00000 -0.00018 -0.00019 1.83997 A7 1.95780 -0.00002 0.00000 0.00133 0.00129 1.95909 A8 1.90736 -0.00001 0.00000 -0.00049 -0.00047 1.90689 A9 1.91397 0.00001 0.00000 -0.00030 -0.00030 1.91367 A10 1.92111 0.00000 0.00000 0.00008 0.00009 1.92120 A11 1.91728 0.00003 0.00000 -0.00057 -0.00056 1.91672 A12 1.84278 0.00000 0.00000 -0.00013 -0.00014 1.84264 A13 2.11543 -0.00002 0.00000 -0.00104 -0.00101 2.11441 A14 2.01282 0.00000 0.00000 0.00019 0.00018 2.01300 A15 2.05543 0.00001 0.00000 0.00088 0.00087 2.05630 A16 2.10855 -0.00001 0.00000 0.00180 0.00182 2.11037 A17 2.01452 0.00000 0.00000 -0.00026 -0.00027 2.01425 A18 2.06077 0.00000 0.00000 -0.00126 -0.00127 2.05950 A19 1.96666 -0.00004 0.00000 -0.00292 -0.00297 1.96369 A20 1.92107 0.00001 0.00000 0.00060 0.00062 1.92169 A21 1.91297 0.00002 0.00000 0.00103 0.00104 1.91401 A22 1.90555 -0.00001 0.00000 0.00063 0.00065 1.90620 A23 1.91132 0.00002 0.00000 0.00083 0.00083 1.91216 A24 1.84211 -0.00001 0.00000 0.00003 0.00003 1.84214 A25 2.02925 0.00001 0.00000 -0.00113 -0.00122 2.02802 A26 1.89656 0.00002 0.00000 0.00070 0.00073 1.89728 A27 1.89960 0.00000 0.00000 0.00013 0.00016 1.89976 A28 1.90010 -0.00002 0.00000 -0.00022 -0.00019 1.89991 A29 1.88856 -0.00001 0.00000 0.00085 0.00088 1.88944 A30 1.84067 0.00000 0.00000 -0.00026 -0.00028 1.84039 A31 2.09422 0.00001 0.00000 -0.00044 -0.00044 2.09378 A32 2.13644 -0.00003 0.00000 0.00075 0.00073 2.13717 A33 2.04316 0.00002 0.00000 -0.00046 -0.00045 2.04271 A34 2.14253 0.00000 0.00000 -0.00167 -0.00169 2.14084 A35 2.09099 0.00000 0.00000 0.00073 0.00074 2.09173 A36 2.03955 0.00001 0.00000 0.00104 0.00105 2.04059 A37 2.12065 -0.00001 0.00000 -0.00004 -0.00004 2.12061 A38 2.06758 0.00000 0.00000 0.00015 0.00015 2.06773 A39 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A40 2.12027 -0.00002 0.00000 0.00019 0.00019 2.12046 A41 2.06849 0.00001 0.00000 -0.00022 -0.00022 2.06828 A42 2.07326 0.00001 0.00000 -0.00009 -0.00010 2.07316 D1 -1.05909 -0.00004 0.00000 0.01552 0.01554 -1.04355 D2 3.08852 -0.00001 0.00000 0.01488 0.01489 3.10341 D3 1.07628 -0.00001 0.00000 0.01548 0.01548 1.09176 D4 1.08901 -0.00001 0.00000 0.01607 0.01608 1.10509 D5 -1.04656 0.00001 0.00000 0.01543 0.01542 -1.03114 D6 -3.05881 0.00001 0.00000 0.01603 0.01602 -3.04279 D7 3.08202 -0.00003 0.00000 0.01549 0.01551 3.09752 D8 0.94644 0.00000 0.00000 0.01484 0.01485 0.96129 D9 -1.06581 0.00000 0.00000 0.01545 0.01545 -1.05036 D10 0.06348 0.00000 0.00000 -0.02665 -0.02665 0.03683 D11 2.21347 0.00000 0.00000 -0.02720 -0.02721 2.18626 D12 -2.07363 0.00001 0.00000 -0.02707 -0.02707 -2.10069 D13 -2.08498 -0.00001 0.00000 -0.02728 -0.02727 -2.11225 D14 0.06502 -0.00001 0.00000 -0.02783 -0.02783 0.03718 D15 2.06110 0.00000 0.00000 -0.02770 -0.02769 2.03341 D16 2.20204 -0.00001 0.00000 -0.02721 -0.02721 2.17484 D17 -1.93115 -0.00001 0.00000 -0.02775 -0.02777 -1.95892 D18 0.06494 0.00000 0.00000 -0.02763 -0.02762 0.03731 D19 3.00300 0.00003 0.00000 0.00304 0.00302 3.00602 D20 -0.61363 0.00002 0.00000 0.00338 0.00337 -0.61026 D21 -1.15244 0.00000 0.00000 0.00338 0.00337 -1.14907 D22 1.51412 -0.00001 0.00000 0.00372 0.00372 1.51783 D23 0.86951 0.00002 0.00000 0.00293 0.00292 0.87244 D24 -2.74712 0.00000 0.00000 0.00327 0.00327 -2.74384 D25 0.29420 -0.00001 0.00000 0.00224 0.00224 0.29644 D26 -2.69633 -0.00001 0.00000 0.00348 0.00349 -2.69284 D27 -2.36126 0.00001 0.00000 0.00209 0.00208 -2.35918 D28 0.93140 0.00000 0.00000 0.00333 0.00333 0.93472 D29 -3.01354 -0.00005 0.00000 -0.00130 -0.00128 -3.01482 D30 1.13816 -0.00002 0.00000 -0.00052 -0.00051 1.13765 D31 -0.88047 -0.00003 0.00000 -0.00150 -0.00150 -0.88197 D32 0.60115 -0.00003 0.00000 -0.00155 -0.00154 0.59961 D33 -1.53034 0.00000 0.00000 -0.00077 -0.00077 -1.53111 D34 2.73422 -0.00001 0.00000 -0.00175 -0.00176 2.73246 D35 2.67400 0.00002 0.00000 0.00348 0.00347 2.67747 D36 -0.31039 0.00002 0.00000 0.00264 0.00264 -0.30776 D37 -0.95280 0.00000 0.00000 0.00402 0.00403 -0.94877 D38 2.34599 0.00000 0.00000 0.00318 0.00319 2.34918 D39 0.97655 0.00003 0.00000 0.02020 0.02019 0.99674 D40 -1.17159 0.00001 0.00000 0.02027 0.02027 -1.15132 D41 3.11944 0.00003 0.00000 0.02025 0.02023 3.13967 D42 3.11677 0.00001 0.00000 0.01944 0.01943 3.13620 D43 0.96862 -0.00001 0.00000 0.01951 0.01951 0.98814 D44 -1.02353 0.00001 0.00000 0.01948 0.01948 -1.00405 D45 -1.15744 0.00001 0.00000 0.02029 0.02029 -1.13716 D46 2.97760 -0.00001 0.00000 0.02035 0.02037 2.99796 D47 0.98544 0.00001 0.00000 0.02033 0.02033 1.00578 D48 0.68484 0.00001 0.00000 0.00047 0.00047 0.68531 D49 -2.67907 0.00001 0.00000 -0.00018 -0.00018 -2.67925 D50 -2.30986 0.00000 0.00000 0.00169 0.00169 -2.30817 D51 0.60942 0.00001 0.00000 0.00103 0.00104 0.61046 D52 -0.68460 0.00000 0.00000 -0.00043 -0.00042 -0.68503 D53 2.68351 0.00000 0.00000 -0.00098 -0.00097 2.68254 D54 2.30413 0.00000 0.00000 0.00037 0.00037 2.30450 D55 -0.61094 0.00000 0.00000 -0.00018 -0.00017 -0.61112 D56 0.00780 0.00000 0.00000 -0.00251 -0.00251 0.00529 D57 -2.91089 0.00000 0.00000 -0.00184 -0.00184 -2.91273 D58 2.92218 0.00000 0.00000 -0.00195 -0.00194 2.92025 D59 0.00349 0.00000 0.00000 -0.00127 -0.00127 0.00222 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.054321 0.001800 NO RMS Displacement 0.011104 0.001200 NO Predicted change in Energy=-9.456252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279950 1.436610 0.386876 2 6 0 -2.563444 0.852039 -0.219826 3 6 0 -3.789693 1.245609 0.555069 4 6 0 -3.697578 3.332278 0.716616 5 6 0 -2.448765 3.738012 -0.014809 6 6 0 -1.208627 2.974375 0.471056 7 1 0 -5.196066 0.205742 -0.701427 8 1 0 -1.140884 1.016603 1.403040 9 1 0 -2.477836 -0.253965 -0.261762 10 6 0 -5.063856 0.953554 0.081823 11 6 0 -4.944092 3.801909 0.317104 12 1 0 -2.275438 4.828318 0.101778 13 1 0 -0.998081 3.263546 1.520028 14 6 0 -6.138279 3.092136 0.559593 15 6 0 -6.197194 1.711371 0.442561 16 1 0 -5.012513 4.677061 -0.331091 17 1 0 -7.070519 3.652890 0.632901 18 1 0 -7.173915 1.227189 0.425168 19 1 0 -3.560461 3.070740 1.771420 20 1 0 -3.653150 1.327210 1.639196 21 1 0 -2.662227 1.183447 -1.274287 22 1 0 -0.416702 1.070826 -0.203864 23 1 0 -0.334330 3.324719 -0.112855 24 1 0 -2.583614 3.573013 -1.104158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535307 0.000000 3 C 2.522614 1.503013 0.000000 4 C 3.089857 2.883535 2.094939 0.000000 5 C 2.612266 2.895518 2.887026 1.503042 0.000000 6 C 1.541718 2.610969 3.107667 2.526514 1.535301 7 H 4.246811 2.753242 2.153600 3.745870 4.527255 8 H 1.108303 2.164359 2.790643 3.517132 3.335704 9 H 2.171107 1.110104 2.153347 3.912305 3.999713 10 C 3.826793 2.520587 1.390233 2.815672 3.821157 11 C 4.361817 3.828514 2.814948 1.390669 2.518115 12 H 3.546260 3.999647 3.915896 2.153751 1.110136 13 H 2.168220 3.360479 3.577194 2.817354 2.164563 14 C 5.135558 4.290102 2.987563 2.457507 3.789406 15 C 4.925229 3.792276 2.454720 2.991743 4.285695 16 H 4.994800 4.543249 3.749056 2.152947 2.748572 17 H 6.205088 5.374537 4.069997 3.389179 4.667696 18 H 5.897808 4.670460 3.386764 4.074464 5.368877 19 H 3.128590 3.143524 2.205257 1.095361 2.207201 20 H 2.685582 2.206629 1.095734 2.207584 3.162000 21 H 2.175831 1.109719 2.149788 3.106947 2.856160 22 H 1.108137 2.157921 3.461734 4.089694 3.358408 23 H 2.169997 3.330847 4.087586 3.464032 2.156678 24 H 2.913235 2.861145 3.102333 2.148043 1.109995 6 7 8 9 10 6 C 0.000000 7 H 4.993969 0.000000 8 H 2.169345 4.640127 0.000000 9 H 3.545433 2.791668 2.484622 0.000000 10 C 4.370127 1.090955 4.139963 2.874656 0.000000 11 C 3.829128 3.746107 4.837518 4.782010 2.860564 12 H 2.170612 5.526610 4.184456 5.099287 4.773831 13 H 1.108284 5.648727 2.254514 4.211571 4.892343 14 C 4.931853 3.287736 5.476604 5.026913 2.440529 15 C 5.146047 2.139599 5.193409 4.265236 1.410275 16 H 4.244070 4.490382 5.603184 5.544764 3.746683 17 H 5.903250 4.144495 6.534807 6.095627 3.408343 18 H 6.216062 2.494886 6.115394 4.971805 2.155252 19 H 2.689119 4.122911 3.195237 4.044696 3.097969 20 H 3.170710 3.019403 2.542386 2.737721 2.134273 21 H 2.892507 2.775684 3.083893 1.767869 2.767617 22 H 2.169368 4.882445 1.763383 2.450857 4.657404 23 H 1.108191 5.806110 2.876781 4.174179 5.294217 24 H 2.174915 4.280843 3.860407 3.920023 3.797330 11 12 13 14 15 11 C 0.000000 12 H 2.867332 0.000000 13 H 4.160273 2.468114 0.000000 14 C 1.410198 4.259749 5.231964 0.000000 15 C 2.440565 5.021122 5.531814 1.386968 0.000000 16 H 1.091205 2.775217 4.641156 2.138376 3.285928 17 H 2.154907 4.965534 6.149235 1.090363 2.137387 18 H 3.407780 6.088331 6.594421 2.137437 1.090283 19 H 2.136371 2.743733 2.581892 2.848531 3.250556 20 H 3.088462 4.064419 3.288311 3.233631 2.837548 21 H 3.820442 3.915130 3.860620 4.369112 3.965131 22 H 5.312954 4.203220 2.849180 6.115963 5.851688 23 H 4.654297 2.464706 1.763694 5.847401 6.106108 24 H 2.764822 1.767779 3.081564 3.954106 4.349255 16 17 18 19 20 16 H 0.000000 17 H 2.492708 0.000000 18 H 4.140676 2.436774 0.000000 19 H 3.018157 3.735724 4.274122 0.000000 20 H 4.117208 4.254390 3.725540 1.750992 0.000000 21 H 4.314951 5.400792 4.821347 3.693918 3.080743 22 H 5.843166 7.186133 6.788229 4.217182 3.733256 23 H 4.874613 6.785285 7.174191 3.744719 4.251387 24 H 2.777788 4.812076 5.377043 3.078223 3.703179 21 22 23 24 21 H 0.000000 22 H 2.490155 0.000000 23 H 3.369432 2.257233 0.000000 24 H 2.396904 3.430302 2.470548 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377892 -0.769894 0.200413 2 6 0 1.136373 -1.449880 -0.394074 3 6 0 -0.126466 -1.049888 0.316063 4 6 0 -0.119821 1.045033 0.321579 5 6 0 1.133398 1.445615 -0.405134 6 6 0 2.387252 0.771492 0.169809 7 1 0 -1.453985 -2.236993 -0.894915 8 1 0 2.503073 -1.106929 1.248780 9 1 0 1.265836 -2.551524 -0.349888 10 6 0 -1.373897 -1.428084 -0.167293 11 6 0 -1.371231 1.432394 -0.145204 12 1 0 1.260970 2.547732 -0.366863 13 1 0 2.555468 1.146428 1.199090 14 6 0 -2.543736 0.694631 0.118608 15 6 0 -2.545800 -0.692267 0.104910 16 1 0 -1.454274 2.253249 -0.859367 17 1 0 -3.498697 1.220852 0.124547 18 1 0 -3.502152 -1.215779 0.098358 19 1 0 -0.003847 0.868696 1.396414 20 1 0 -0.025183 -0.882164 1.394137 21 1 0 1.055978 -1.202339 -1.472840 22 1 0 3.271658 -1.143251 -0.337877 23 1 0 3.264190 1.112632 -0.415588 24 1 0 1.037184 1.194474 -1.482055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4204361 1.1031465 0.8098782 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7452792704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000027 -0.000405 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871628665086E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0025 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 0.000047047 -0.000016615 -0.000039056 2 6 -0.000015483 0.000013016 0.000008434 3 6 -0.000050998 -0.000018155 0.000007188 4 6 -0.000101998 0.000028900 -0.000059045 5 6 -0.000030287 -0.000003149 0.000023725 6 6 0.000028525 0.000001056 0.000007417 7 1 -0.000001057 -0.000007450 0.000007137 8 1 -0.000005158 0.000013302 0.000007139 9 1 -0.000012606 0.000001559 -0.000005623 10 6 0.000079144 0.000003086 -0.000002674 11 6 0.000140757 -0.000052364 0.000028986 12 1 -0.000010812 -0.000002726 0.000006090 13 1 0.000001551 -0.000001107 0.000002056 14 6 -0.000031022 -0.000000933 -0.000019312 15 6 -0.000039741 0.000025303 0.000015067 16 1 -0.000003873 0.000002675 0.000007828 17 1 -0.000001517 -0.000001843 0.000000280 18 1 0.000000653 0.000001359 0.000002765 19 1 -0.000001241 0.000013740 -0.000001876 20 1 0.000004287 0.000000203 -0.000005240 21 1 0.000000893 0.000002240 0.000001695 22 1 0.000003657 0.000003015 0.000006261 23 1 0.000000597 -0.000009103 -0.000001347 24 1 -0.000001318 0.000003991 0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140757 RMS 0.000028689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117032 RMS 0.000015538 Search for a saddle point. Step number 47 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 27 28 31 32 35 36 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08107 0.00003 0.00440 0.00562 0.01230 Eigenvalues --- 0.01467 0.01837 0.02138 0.02354 0.02592 Eigenvalues --- 0.02751 0.02851 0.02952 0.03011 0.03313 Eigenvalues --- 0.03385 0.03523 0.04105 0.04221 0.05222 Eigenvalues --- 0.05965 0.07031 0.07463 0.07645 0.07799 Eigenvalues --- 0.08295 0.09006 0.09209 0.10012 0.10822 Eigenvalues --- 0.10919 0.11225 0.11309 0.11555 0.11985 Eigenvalues --- 0.12877 0.13489 0.15827 0.16102 0.18763 Eigenvalues --- 0.19672 0.21352 0.25195 0.25300 0.25334 Eigenvalues --- 0.25347 0.25451 0.25570 0.26786 0.26801 Eigenvalues --- 0.27173 0.27290 0.27471 0.27550 0.27770 Eigenvalues --- 0.29696 0.33485 0.35887 0.39681 0.40648 Eigenvalues --- 0.41596 0.46117 0.49025 0.51522 0.73579 Eigenvalues --- 0.75917 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 -0.34084 -0.30469 0.27455 -0.23998 0.23706 D21 D23 D30 D29 D31 1 -0.21138 -0.20243 0.18852 0.17689 0.17117 RFO step: Lambda0=1.131037083D-09 Lambda=-1.20164974D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02010134 RMS(Int)= 0.00021736 Iteration 2 RMS(Cart)= 0.00029165 RMS(Int)= 0.00004978 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90131 0.00002 0.00000 0.00002 0.00000 2.90131 R2 2.91343 -0.00001 0.00000 0.00022 0.00018 2.91361 R3 2.09439 0.00000 0.00000 0.00005 0.00005 2.09443 R4 2.09408 0.00000 0.00000 -0.00005 -0.00005 2.09403 R5 2.84028 0.00001 0.00000 0.00010 0.00011 2.84039 R6 2.09779 0.00000 0.00000 0.00001 0.00001 2.09781 R7 2.09706 0.00000 0.00000 0.00041 0.00041 2.09748 R8 2.62716 -0.00004 0.00000 0.00008 0.00007 2.62723 R9 2.07064 0.00000 0.00000 -0.00051 -0.00051 2.07013 R10 2.84034 -0.00002 0.00000 -0.00014 -0.00013 2.84021 R11 2.62798 -0.00012 0.00000 -0.00105 -0.00106 2.62692 R12 2.06993 -0.00001 0.00000 0.00047 0.00047 2.07041 R13 2.90130 0.00003 0.00000 0.00001 -0.00001 2.90129 R14 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R15 2.09759 0.00000 0.00000 -0.00030 -0.00030 2.09728 R16 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 R17 2.09418 0.00000 0.00000 -0.00012 -0.00012 2.09406 R18 2.06161 0.00000 0.00000 0.00031 0.00031 2.06192 R19 2.66503 0.00004 0.00000 0.00029 0.00031 2.66534 R20 2.66489 0.00002 0.00000 0.00034 0.00036 2.66525 R21 2.06208 0.00000 0.00000 -0.00022 -0.00022 2.06185 R22 2.62099 -0.00002 0.00000 -0.00045 -0.00041 2.62058 R23 2.06049 0.00000 0.00000 -0.00011 -0.00011 2.06037 R24 2.06034 0.00000 0.00000 0.00004 0.00004 2.06037 A1 2.02642 -0.00002 0.00000 0.00089 0.00063 2.02706 A2 1.89961 0.00001 0.00000 0.00005 0.00013 1.89974 A3 1.89114 0.00001 0.00000 -0.00075 -0.00067 1.89047 A4 1.89877 -0.00001 0.00000 -0.00128 -0.00121 1.89756 A5 1.89897 0.00001 0.00000 0.00077 0.00087 1.89983 A6 1.83997 0.00000 0.00000 0.00028 0.00024 1.84021 A7 1.95909 0.00002 0.00000 0.00317 0.00305 1.96215 A8 1.90689 0.00000 0.00000 -0.00022 -0.00016 1.90674 A9 1.91367 -0.00001 0.00000 -0.00114 -0.00113 1.91254 A10 1.92120 -0.00001 0.00000 0.00029 0.00034 1.92155 A11 1.91672 -0.00001 0.00000 -0.00188 -0.00186 1.91486 A12 1.84264 0.00000 0.00000 -0.00046 -0.00048 1.84216 A13 2.11441 -0.00002 0.00000 -0.00245 -0.00238 2.11203 A14 2.01300 0.00001 0.00000 0.00096 0.00093 2.01393 A15 2.05630 0.00001 0.00000 0.00226 0.00224 2.05854 A16 2.11037 -0.00001 0.00000 0.00264 0.00272 2.11309 A17 2.01425 0.00000 0.00000 -0.00085 -0.00088 2.01336 A18 2.05950 0.00000 0.00000 -0.00192 -0.00195 2.05755 A19 1.96369 0.00004 0.00000 -0.00259 -0.00273 1.96096 A20 1.92169 -0.00002 0.00000 -0.00046 -0.00041 1.92128 A21 1.91401 -0.00002 0.00000 0.00170 0.00173 1.91574 A22 1.90620 0.00000 0.00000 0.00050 0.00056 1.90676 A23 1.91216 -0.00001 0.00000 0.00086 0.00087 1.91303 A24 1.84214 0.00001 0.00000 0.00019 0.00017 1.84231 A25 2.02802 -0.00002 0.00000 -0.00109 -0.00136 2.02667 A26 1.89728 0.00000 0.00000 0.00082 0.00089 1.89817 A27 1.89976 0.00000 0.00000 -0.00042 -0.00033 1.89943 A28 1.89991 0.00001 0.00000 -0.00025 -0.00017 1.89974 A29 1.88944 0.00001 0.00000 0.00106 0.00114 1.89058 A30 1.84039 0.00000 0.00000 -0.00003 -0.00007 1.84032 A31 2.09378 -0.00001 0.00000 -0.00125 -0.00122 2.09256 A32 2.13717 0.00001 0.00000 0.00248 0.00242 2.13959 A33 2.04271 -0.00001 0.00000 -0.00150 -0.00147 2.04124 A34 2.14084 0.00002 0.00000 -0.00206 -0.00212 2.13872 A35 2.09173 -0.00001 0.00000 0.00139 0.00142 2.09315 A36 2.04059 -0.00001 0.00000 0.00101 0.00104 2.04163 A37 2.12061 -0.00002 0.00000 -0.00020 -0.00020 2.12041 A38 2.06773 0.00001 0.00000 0.00032 0.00032 2.06805 A39 2.07298 0.00001 0.00000 0.00030 0.00031 2.07328 A40 2.12046 -0.00002 0.00000 -0.00025 -0.00025 2.12021 A41 2.06828 0.00001 0.00000 -0.00029 -0.00029 2.06799 A42 2.07316 0.00001 0.00000 0.00016 0.00016 2.07332 D1 -1.04355 0.00001 0.00000 0.02753 0.02758 -1.01597 D2 3.10341 0.00001 0.00000 0.02517 0.02519 3.12860 D3 1.09176 0.00001 0.00000 0.02648 0.02648 1.11824 D4 1.10509 -0.00001 0.00000 0.02651 0.02653 1.13162 D5 -1.03114 -0.00001 0.00000 0.02415 0.02414 -1.00700 D6 -3.04279 -0.00001 0.00000 0.02546 0.02543 -3.01736 D7 3.09752 0.00000 0.00000 0.02647 0.02652 3.12405 D8 0.96129 0.00000 0.00000 0.02411 0.02414 0.98543 D9 -1.05036 0.00000 0.00000 0.02542 0.02542 -1.02493 D10 0.03683 -0.00001 0.00000 -0.04536 -0.04535 -0.00852 D11 2.18626 -0.00001 0.00000 -0.04581 -0.04584 2.14042 D12 -2.10069 -0.00001 0.00000 -0.04564 -0.04563 -2.14632 D13 -2.11225 0.00000 0.00000 -0.04503 -0.04500 -2.15725 D14 0.03718 0.00000 0.00000 -0.04549 -0.04549 -0.00831 D15 2.03341 0.00000 0.00000 -0.04532 -0.04528 1.98813 D16 2.17484 0.00000 0.00000 -0.04509 -0.04510 2.12974 D17 -1.95892 0.00000 0.00000 -0.04555 -0.04559 -2.00450 D18 0.03731 0.00000 0.00000 -0.04538 -0.04538 -0.00806 D19 3.00602 0.00000 0.00000 0.00578 0.00570 3.01172 D20 -0.61026 0.00000 0.00000 0.00817 0.00814 -0.60213 D21 -1.14907 0.00001 0.00000 0.00789 0.00785 -1.14123 D22 1.51783 0.00001 0.00000 0.01028 0.01028 1.52811 D23 0.87244 0.00000 0.00000 0.00640 0.00639 0.87882 D24 -2.74384 0.00000 0.00000 0.00880 0.00882 -2.73502 D25 0.29644 0.00001 0.00000 0.00742 0.00744 0.30388 D26 -2.69284 0.00002 0.00000 0.00974 0.00977 -2.68307 D27 -2.35918 0.00001 0.00000 0.00535 0.00533 -2.35385 D28 0.93472 0.00001 0.00000 0.00767 0.00766 0.94239 D29 -3.01482 0.00000 0.00000 0.00450 0.00457 -3.01025 D30 1.13765 -0.00001 0.00000 0.00598 0.00603 1.14368 D31 -0.88197 0.00000 0.00000 0.00504 0.00505 -0.87691 D32 0.59961 0.00001 0.00000 0.00536 0.00540 0.60500 D33 -1.53111 0.00000 0.00000 0.00685 0.00685 -1.52426 D34 2.73246 0.00001 0.00000 0.00590 0.00588 2.73834 D35 2.67747 0.00001 0.00000 0.00961 0.00959 2.68706 D36 -0.30776 0.00001 0.00000 0.00688 0.00687 -0.30089 D37 -0.94877 0.00000 0.00000 0.00905 0.00906 -0.93971 D38 2.34918 -0.00001 0.00000 0.00632 0.00634 2.35553 D39 0.99674 0.00000 0.00000 0.02962 0.02957 1.02631 D40 -1.15132 0.00000 0.00000 0.02952 0.02951 -1.12181 D41 3.13967 -0.00001 0.00000 0.02914 0.02909 -3.11442 D42 3.13620 0.00000 0.00000 0.02763 0.02760 -3.11938 D43 0.98814 0.00000 0.00000 0.02753 0.02755 1.01568 D44 -1.00405 -0.00001 0.00000 0.02714 0.02712 -0.97693 D45 -1.13716 0.00000 0.00000 0.02860 0.02860 -1.10856 D46 2.99796 0.00000 0.00000 0.02850 0.02854 3.02650 D47 1.00578 -0.00001 0.00000 0.02812 0.02812 1.03389 D48 0.68531 0.00000 0.00000 0.00053 0.00051 0.68582 D49 -2.67925 0.00000 0.00000 -0.00139 -0.00140 -2.68065 D50 -2.30817 0.00000 0.00000 0.00278 0.00277 -2.30540 D51 0.61046 0.00000 0.00000 0.00086 0.00086 0.61132 D52 -0.68503 0.00000 0.00000 -0.00053 -0.00050 -0.68553 D53 2.68254 0.00000 0.00000 -0.00273 -0.00272 2.67983 D54 2.30450 0.00001 0.00000 0.00217 0.00218 2.30668 D55 -0.61112 0.00000 0.00000 -0.00004 -0.00004 -0.61115 D56 0.00529 -0.00001 0.00000 -0.00644 -0.00643 -0.00114 D57 -2.91273 -0.00001 0.00000 -0.00445 -0.00446 -2.91720 D58 2.92025 0.00000 0.00000 -0.00423 -0.00421 2.91603 D59 0.00222 0.00000 0.00000 -0.00224 -0.00224 -0.00002 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.087721 0.001800 NO RMS Displacement 0.020103 0.001200 NO Predicted change in Energy=-6.160668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275366 1.434971 0.369928 2 6 0 -2.566814 0.854097 -0.223297 3 6 0 -3.786486 1.249174 0.561262 4 6 0 -3.700544 3.336986 0.710776 5 6 0 -2.445286 3.738008 -0.012022 6 6 0 -1.213006 2.970972 0.488257 7 1 0 -5.198333 0.194328 -0.675469 8 1 0 -1.112382 0.993942 1.373580 9 1 0 -2.483814 -0.252002 -0.268035 10 6 0 -5.063247 0.951346 0.098621 11 6 0 -4.944583 3.801766 0.299999 12 1 0 -2.270069 4.828019 0.104439 13 1 0 -1.029853 3.239638 1.547767 14 6 0 -6.139031 3.094703 0.550115 15 6 0 -6.196490 1.712542 0.453138 16 1 0 -5.011327 4.668609 -0.359242 17 1 0 -7.071639 3.655747 0.615169 18 1 0 -7.172591 1.226830 0.444767 19 1 0 -3.572044 3.083266 1.768830 20 1 0 -3.640383 1.338550 1.643256 21 1 0 -2.675036 1.187170 -1.276536 22 1 0 -0.422304 1.088413 -0.246588 23 1 0 -0.326152 3.336701 -0.066435 24 1 0 -2.570433 3.571455 -1.102128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535307 0.000000 3 C 2.525243 1.503070 0.000000 4 C 3.100859 2.884887 2.094923 0.000000 5 C 2.611241 2.894192 2.884747 1.502972 0.000000 6 C 1.541814 2.611564 3.097211 2.524148 1.535298 7 H 4.245199 2.750390 2.153024 3.747178 4.536198 8 H 1.108327 2.164474 2.806392 3.553554 3.350585 9 H 2.170995 1.110111 2.153652 3.913993 3.998401 10 C 3.828256 2.518982 1.390272 2.814777 3.825107 11 C 4.366894 3.823138 2.815169 1.390105 2.519505 12 H 3.545800 3.998441 3.913610 2.153388 1.110130 13 H 2.168965 3.345105 3.540363 2.800468 2.164432 14 C 5.142219 4.287099 2.990079 2.455756 3.791252 15 C 4.929648 3.790652 2.456526 2.989138 4.288405 16 H 4.994548 4.532618 3.747013 2.153209 2.751571 17 H 6.211986 5.370821 4.072682 3.387482 4.669398 18 H 5.901371 4.668878 3.388182 4.071687 5.372344 19 H 3.154130 3.154085 2.206378 1.095612 2.206740 20 H 2.687744 2.207095 1.095466 2.206102 3.150492 21 H 2.175161 1.109938 2.148643 3.102062 2.856319 22 H 1.108110 2.157399 3.463551 4.088946 3.341831 23 H 2.169792 3.347909 4.089705 3.462741 2.157484 24 H 2.899777 2.855939 3.104616 2.149126 1.109834 6 7 8 9 10 6 C 0.000000 7 H 4.994681 0.000000 8 H 2.168540 4.640363 0.000000 9 H 3.546053 2.780975 2.475501 0.000000 10 C 4.365210 1.091118 4.151707 2.869836 0.000000 11 C 3.827575 3.745602 4.870546 4.776096 2.859987 12 H 2.171019 5.536612 4.201322 5.098141 4.778124 13 H 1.108281 5.620757 2.253953 4.195557 4.858454 14 C 4.927967 3.286204 5.509854 5.022989 2.440314 15 C 5.140038 2.138935 5.216488 4.261865 1.410440 16 H 4.245877 4.489339 5.630952 5.532545 3.745715 17 H 5.899882 4.142034 6.570627 6.090870 3.407968 18 H 6.209716 2.493729 6.135394 4.967863 2.155235 19 H 2.686548 4.118904 3.251374 4.056733 3.091661 20 H 3.144993 3.018764 2.565593 2.742361 2.135502 21 H 2.904131 2.777417 3.082587 1.767726 2.765904 22 H 2.170077 4.877886 1.763541 2.459064 4.655782 23 H 1.108130 5.829543 2.860126 4.192247 5.306339 24 H 2.175434 4.300335 3.859872 3.914337 3.810628 11 12 13 14 15 11 C 0.000000 12 H 2.871318 0.000000 13 H 4.147051 2.478767 0.000000 14 C 1.410391 4.262849 5.207689 0.000000 15 C 2.440406 5.024398 5.497670 1.386749 0.000000 16 H 1.091087 2.784763 4.640127 2.139119 3.286777 17 H 2.155231 4.968918 6.127485 1.090303 2.137332 18 H 3.408119 6.092545 6.557533 2.137356 1.090302 19 H 2.134847 2.740347 2.556571 2.841623 3.240007 20 H 3.093980 4.052421 3.230808 3.243806 2.844282 21 H 3.804264 3.914956 3.859527 4.355984 3.958336 22 H 5.302080 4.185942 2.866461 6.110720 5.849818 23 H 4.656229 2.456021 1.763595 5.850492 6.112996 24 H 2.766874 1.767760 3.083088 3.961324 4.361502 16 17 18 19 20 16 H 0.000000 17 H 2.494044 0.000000 18 H 4.142866 2.436979 0.000000 19 H 3.018864 3.729053 4.261858 0.000000 20 H 4.120532 4.266133 3.731669 1.750564 0.000000 21 H 4.291865 5.385401 4.815855 3.697846 3.078961 22 H 5.821480 7.179658 6.787010 4.238185 3.740336 23 H 4.879608 6.787339 7.182382 3.737411 4.230813 24 H 2.777335 4.818410 5.391661 3.079602 3.696997 21 22 23 24 21 H 0.000000 22 H 2.478981 0.000000 23 H 3.406183 2.257543 0.000000 24 H 2.392943 3.392919 2.482854 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383758 -0.771171 0.181970 2 6 0 1.134439 -1.446599 -0.401267 3 6 0 -0.122595 -1.047099 0.319486 4 6 0 -0.123855 1.047823 0.317851 5 6 0 1.135369 1.447592 -0.398714 6 6 0 2.381718 0.770625 0.189051 7 1 0 -1.454362 -2.246282 -0.873773 8 1 0 2.534318 -1.131486 1.219223 9 1 0 1.262461 -2.548626 -0.362611 10 6 0 -1.372317 -1.430434 -0.153913 11 6 0 -1.372628 1.429550 -0.158850 12 1 0 1.263764 2.549513 -0.357813 13 1 0 2.522667 1.122408 1.230526 14 6 0 -2.545016 0.693240 0.110515 15 6 0 -2.544804 -0.693506 0.113580 16 1 0 -1.454115 2.243050 -0.881379 17 1 0 -3.500625 1.218188 0.109434 18 1 0 -3.500230 -1.218785 0.114840 19 1 0 -0.016764 0.876653 1.394697 20 1 0 -0.012215 -0.873904 1.395528 21 1 0 1.044315 -1.195161 -1.478587 22 1 0 3.267737 -1.125468 -0.384566 23 1 0 3.269413 1.132007 -0.367143 24 1 0 1.049216 1.197776 -1.476630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4212398 1.1030654 0.8099345 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7546927890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000410 0.000008 -0.000405 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871626397749E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0025 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 -0.000021849 0.000019152 0.000084816 2 6 -0.000016215 -0.000045184 -0.000027264 3 6 -0.000001057 -0.000124174 -0.000061043 4 6 0.000035452 0.000155449 0.000094592 5 6 0.000013661 0.000063936 -0.000014969 6 6 0.000014556 -0.000033572 -0.000040387 7 1 -0.000005958 0.000016315 -0.000013899 8 1 0.000006874 -0.000013608 -0.000012670 9 1 0.000005203 0.000004185 0.000021899 10 6 0.000027567 -0.000066840 0.000009568 11 6 -0.000011827 0.000101153 -0.000042873 12 1 0.000003436 -0.000004246 0.000003418 13 1 0.000009360 -0.000001331 0.000000042 14 6 -0.000072820 0.000032105 0.000035388 15 6 0.000014221 -0.000052384 -0.000035069 16 1 0.000005521 -0.000023235 -0.000018820 17 1 -0.000001229 0.000006093 0.000001681 18 1 -0.000000712 -0.000009045 0.000016234 19 1 0.000004021 -0.000018489 0.000000400 20 1 0.000005446 -0.000004065 0.000008507 21 1 -0.000002109 -0.000015809 0.000004446 22 1 -0.000009415 0.000020461 -0.000019534 23 1 0.000004426 -0.000009630 0.000005587 24 1 -0.000006555 0.000002761 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155449 RMS 0.000038378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186696 RMS 0.000043149 Search for a saddle point. Step number 48 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 22 23 24 25 26 27 28 31 32 34 35 36 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07991 0.00003 0.00473 0.00554 0.01250 Eigenvalues --- 0.01448 0.01838 0.02135 0.02358 0.02596 Eigenvalues --- 0.02746 0.02853 0.02953 0.03011 0.03319 Eigenvalues --- 0.03385 0.03553 0.04097 0.04217 0.05202 Eigenvalues --- 0.05971 0.07031 0.07463 0.07642 0.07799 Eigenvalues --- 0.08294 0.09010 0.09210 0.10011 0.10825 Eigenvalues --- 0.10919 0.11225 0.11310 0.11557 0.11990 Eigenvalues --- 0.12874 0.13502 0.15853 0.16142 0.18772 Eigenvalues --- 0.19781 0.21380 0.25198 0.25301 0.25334 Eigenvalues --- 0.25348 0.25453 0.25572 0.26791 0.26810 Eigenvalues --- 0.27177 0.27304 0.27473 0.27565 0.27771 Eigenvalues --- 0.29699 0.33503 0.35891 0.39733 0.40674 Eigenvalues --- 0.41633 0.46153 0.49043 0.51751 0.73585 Eigenvalues --- 0.75974 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 -0.34069 -0.29927 0.27502 -0.23889 0.23808 D21 D23 D30 D29 D31 1 -0.21301 -0.20397 0.19557 0.18200 0.17875 RFO step: Lambda0=6.445926784D-07 Lambda=-1.08235010D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00535138 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90131 0.00005 0.00000 0.00003 0.00003 2.90134 R2 2.91361 0.00008 0.00000 -0.00012 -0.00012 2.91349 R3 2.09443 -0.00001 0.00000 -0.00006 -0.00006 2.09438 R4 2.09403 0.00000 0.00000 0.00007 0.00007 2.09410 R5 2.84039 -0.00005 0.00000 -0.00005 -0.00005 2.84034 R6 2.09781 0.00000 0.00000 0.00003 0.00003 2.09783 R7 2.09748 -0.00001 0.00000 -0.00019 -0.00019 2.09729 R8 2.62723 -0.00004 0.00000 0.00016 0.00016 2.62740 R9 2.07013 0.00001 0.00000 0.00016 0.00016 2.07029 R10 2.84021 0.00002 0.00000 0.00010 0.00010 2.84030 R11 2.62692 0.00005 0.00000 0.00060 0.00059 2.62751 R12 2.07041 0.00001 0.00000 -0.00017 -0.00017 2.07023 R13 2.90129 0.00007 0.00000 0.00005 0.00005 2.90134 R14 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09783 R15 2.09728 0.00000 0.00000 0.00008 0.00008 2.09736 R16 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 R17 2.09406 0.00000 0.00000 0.00004 0.00004 2.09410 R18 2.06192 0.00000 0.00000 -0.00009 -0.00009 2.06183 R19 2.66534 0.00007 0.00000 -0.00024 -0.00024 2.66510 R20 2.66525 0.00012 0.00000 -0.00020 -0.00020 2.66505 R21 2.06185 -0.00001 0.00000 0.00002 0.00002 2.06187 R22 2.62058 0.00019 0.00000 0.00041 0.00041 2.62099 R23 2.06037 0.00000 0.00000 0.00002 0.00002 2.06040 R24 2.06037 0.00000 0.00000 0.00002 0.00002 2.06039 A1 2.02706 0.00011 0.00000 0.00016 0.00015 2.02720 A2 1.89974 -0.00003 0.00000 -0.00007 -0.00006 1.89968 A3 1.89047 -0.00004 0.00000 -0.00004 -0.00004 1.89043 A4 1.89756 -0.00002 0.00000 0.00047 0.00047 1.89803 A5 1.89983 -0.00005 0.00000 -0.00056 -0.00055 1.89928 A6 1.84021 0.00002 0.00000 0.00002 0.00001 1.84022 A7 1.96215 -0.00004 0.00000 -0.00076 -0.00077 1.96138 A8 1.90674 0.00003 0.00000 -0.00017 -0.00017 1.90657 A9 1.91254 0.00000 0.00000 0.00042 0.00042 1.91296 A10 1.92155 0.00001 0.00000 -0.00032 -0.00031 1.92123 A11 1.91486 0.00002 0.00000 0.00065 0.00065 1.91551 A12 1.84216 0.00000 0.00000 0.00025 0.00025 1.84241 A13 2.11203 0.00012 0.00000 0.00036 0.00037 2.11240 A14 2.01393 -0.00006 0.00000 -0.00039 -0.00040 2.01353 A15 2.05854 -0.00004 0.00000 -0.00068 -0.00068 2.05787 A16 2.11309 0.00010 0.00000 -0.00104 -0.00104 2.11206 A17 2.01336 -0.00004 0.00000 0.00029 0.00029 2.01365 A18 2.05755 -0.00002 0.00000 0.00057 0.00057 2.05812 A19 1.96096 -0.00004 0.00000 0.00090 0.00089 1.96185 A20 1.92128 0.00001 0.00000 0.00007 0.00007 1.92135 A21 1.91574 0.00002 0.00000 -0.00058 -0.00057 1.91517 A22 1.90676 0.00004 0.00000 -0.00024 -0.00024 1.90652 A23 1.91303 -0.00001 0.00000 -0.00025 -0.00024 1.91278 A24 1.84231 -0.00001 0.00000 0.00004 0.00004 1.84235 A25 2.02667 0.00010 0.00000 0.00070 0.00068 2.02735 A26 1.89817 -0.00002 0.00000 -0.00033 -0.00033 1.89784 A27 1.89943 -0.00004 0.00000 -0.00004 -0.00004 1.89939 A28 1.89974 -0.00003 0.00000 0.00000 0.00001 1.89975 A29 1.89058 -0.00002 0.00000 -0.00035 -0.00034 1.89024 A30 1.84032 0.00001 0.00000 -0.00005 -0.00005 1.84027 A31 2.09256 0.00003 0.00000 0.00034 0.00034 2.09289 A32 2.13959 -0.00005 0.00000 -0.00067 -0.00068 2.13891 A33 2.04124 0.00001 0.00000 0.00041 0.00042 2.04166 A34 2.13872 -0.00007 0.00000 0.00054 0.00054 2.13926 A35 2.09315 0.00003 0.00000 -0.00046 -0.00046 2.09269 A36 2.04163 0.00003 0.00000 -0.00018 -0.00018 2.04146 A37 2.12041 0.00007 0.00000 0.00006 0.00006 2.12047 A38 2.06805 -0.00004 0.00000 -0.00005 -0.00005 2.06800 A39 2.07328 -0.00004 0.00000 -0.00015 -0.00015 2.07313 A40 2.12021 0.00012 0.00000 0.00029 0.00029 2.12050 A41 2.06799 -0.00007 0.00000 0.00005 0.00005 2.06803 A42 2.07332 -0.00006 0.00000 -0.00019 -0.00019 2.07313 D1 -1.01597 -0.00001 0.00000 -0.00655 -0.00655 -1.02251 D2 3.12860 -0.00001 0.00000 -0.00550 -0.00550 3.12310 D3 1.11824 -0.00002 0.00000 -0.00594 -0.00594 1.11230 D4 1.13162 0.00002 0.00000 -0.00586 -0.00586 1.12576 D5 -1.00700 0.00002 0.00000 -0.00481 -0.00482 -1.01181 D6 -3.01736 0.00001 0.00000 -0.00525 -0.00525 -3.02261 D7 3.12405 0.00001 0.00000 -0.00590 -0.00589 3.11815 D8 0.98543 0.00001 0.00000 -0.00485 -0.00485 0.98058 D9 -1.02493 0.00000 0.00000 -0.00529 -0.00529 -1.03022 D10 -0.00852 0.00002 0.00000 0.01213 0.01213 0.00361 D11 2.14042 0.00003 0.00000 0.01237 0.01237 2.15279 D12 -2.14632 0.00001 0.00000 0.01212 0.01212 -2.13420 D13 -2.15725 -0.00001 0.00000 0.01172 0.01172 -2.14553 D14 -0.00831 0.00000 0.00000 0.01196 0.01196 0.00366 D15 1.98813 -0.00002 0.00000 0.01171 0.01171 1.99985 D16 2.12974 0.00000 0.00000 0.01174 0.01174 2.14148 D17 -2.00450 0.00001 0.00000 0.01199 0.01198 -1.99252 D18 -0.00806 -0.00001 0.00000 0.01173 0.01173 0.00367 D19 3.01172 -0.00006 0.00000 -0.00162 -0.00163 3.01009 D20 -0.60213 -0.00002 0.00000 -0.00340 -0.00340 -0.60553 D21 -1.14123 -0.00005 0.00000 -0.00260 -0.00260 -1.14383 D22 1.52811 -0.00001 0.00000 -0.00437 -0.00437 1.52374 D23 0.87882 -0.00004 0.00000 -0.00211 -0.00211 0.87672 D24 -2.73502 0.00000 0.00000 -0.00388 -0.00388 -2.73890 D25 0.30388 0.00002 0.00000 -0.00204 -0.00204 0.30184 D26 -2.68307 0.00003 0.00000 -0.00268 -0.00268 -2.68575 D27 -2.35385 -0.00002 0.00000 -0.00030 -0.00031 -2.35416 D28 0.94239 -0.00001 0.00000 -0.00095 -0.00095 0.94144 D29 -3.01025 0.00009 0.00000 -0.00081 -0.00080 -3.01105 D30 1.14368 0.00007 0.00000 -0.00116 -0.00116 1.14252 D31 -0.87691 0.00006 0.00000 -0.00091 -0.00091 -0.87783 D32 0.60500 0.00002 0.00000 -0.00058 -0.00058 0.60442 D33 -1.52426 -0.00001 0.00000 -0.00094 -0.00094 -1.52519 D34 2.73834 -0.00002 0.00000 -0.00069 -0.00069 2.73765 D35 2.68706 -0.00007 0.00000 -0.00274 -0.00274 2.68432 D36 -0.30089 -0.00004 0.00000 -0.00193 -0.00193 -0.30282 D37 -0.93971 0.00000 0.00000 -0.00306 -0.00306 -0.94277 D38 2.35553 0.00003 0.00000 -0.00225 -0.00225 2.35328 D39 1.02631 0.00000 0.00000 -0.00844 -0.00845 1.01787 D40 -1.12181 -0.00001 0.00000 -0.00851 -0.00851 -1.13032 D41 -3.11442 0.00000 0.00000 -0.00828 -0.00828 -3.12270 D42 -3.11938 0.00001 0.00000 -0.00792 -0.00792 -3.12730 D43 1.01568 0.00000 0.00000 -0.00799 -0.00799 1.00769 D44 -0.97693 0.00001 0.00000 -0.00776 -0.00776 -0.98469 D45 -1.10856 0.00002 0.00000 -0.00815 -0.00815 -1.11671 D46 3.02650 0.00001 0.00000 -0.00822 -0.00822 3.01829 D47 1.03389 0.00002 0.00000 -0.00799 -0.00799 1.02591 D48 0.68582 0.00000 0.00000 -0.00074 -0.00074 0.68508 D49 -2.68065 0.00000 0.00000 -0.00004 -0.00004 -2.68069 D50 -2.30540 0.00001 0.00000 -0.00136 -0.00136 -2.30676 D51 0.61132 0.00002 0.00000 -0.00066 -0.00066 0.61066 D52 -0.68553 0.00000 0.00000 0.00059 0.00059 -0.68494 D53 2.67983 0.00000 0.00000 0.00132 0.00132 2.68115 D54 2.30668 -0.00003 0.00000 -0.00022 -0.00022 2.30645 D55 -0.61115 -0.00003 0.00000 0.00051 0.00051 -0.61064 D56 -0.00114 0.00000 0.00000 0.00165 0.00165 0.00051 D57 -2.91720 -0.00001 0.00000 0.00092 0.00092 -2.91628 D58 2.91603 -0.00001 0.00000 0.00093 0.00093 2.91696 D59 -0.00002 -0.00001 0.00000 0.00020 0.00020 0.00018 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.024753 0.001800 NO RMS Displacement 0.005351 0.001200 NO Predicted change in Energy=-2.191193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276527 1.435400 0.374106 2 6 0 -2.566003 0.853182 -0.222120 3 6 0 -3.787324 1.248453 0.559719 4 6 0 -3.699853 3.335760 0.712743 5 6 0 -2.446322 3.738347 -0.012285 6 6 0 -1.211786 2.971908 0.483401 7 1 0 -5.197610 0.196795 -0.681922 8 1 0 -1.119129 0.999700 1.380940 9 1 0 -2.482328 -0.252961 -0.264853 10 6 0 -5.063412 0.951812 0.094208 11 6 0 -4.944569 3.802087 0.304716 12 1 0 -2.271505 4.828341 0.104879 13 1 0 -1.020687 3.245941 1.540145 14 6 0 -6.138970 3.094220 0.552178 15 6 0 -6.196667 1.712239 0.449824 16 1 0 -5.011451 4.671351 -0.351331 17 1 0 -7.071595 3.655074 0.618818 18 1 0 -7.172970 1.226967 0.438812 19 1 0 -3.569153 3.080120 1.769971 20 1 0 -3.643777 1.335309 1.642348 21 1 0 -2.671791 1.184715 -1.275985 22 1 0 -0.421029 1.084057 -0.236365 23 1 0 -0.328436 3.333569 -0.079534 24 1 0 -2.574321 3.572845 -1.102262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535321 0.000000 3 C 2.524580 1.503043 0.000000 4 C 3.098153 2.884922 2.094735 0.000000 5 C 2.611759 2.895261 2.885316 1.503025 0.000000 6 C 1.541750 2.611640 3.099922 2.524968 1.535322 7 H 4.245496 2.750931 2.153268 3.747195 4.534379 8 H 1.108297 2.164420 2.802775 3.544545 3.347044 9 H 2.170896 1.110126 2.153411 3.913691 3.999454 10 C 3.827884 2.519294 1.390358 2.815153 3.824301 11 C 4.365840 3.825072 2.815189 1.390420 2.519086 12 H 3.546056 3.999443 3.914100 2.153480 1.110123 13 H 2.168678 3.349459 3.550419 2.805457 2.164472 14 C 5.140695 4.288109 2.989506 2.456301 3.790669 15 C 4.928504 3.790938 2.456034 2.989820 4.287627 16 H 4.994728 4.536004 3.747630 2.153218 2.750516 17 H 6.210447 5.371977 4.072070 3.388131 4.668874 18 H 5.900481 4.669121 3.387872 4.072418 5.371380 19 H 3.147964 3.151824 2.206199 1.095521 2.206910 20 H 2.687439 2.206872 1.095553 2.206607 3.153776 21 H 2.175409 1.109836 2.149020 3.104665 2.858113 22 H 1.108148 2.157411 3.463051 4.089212 3.346233 23 H 2.169726 3.343554 4.089041 3.463258 2.157268 24 H 2.903894 2.858546 3.104247 2.148784 1.109875 6 7 8 9 10 6 C 0.000000 7 H 4.994600 0.000000 8 H 2.168816 4.640481 0.000000 9 H 3.545976 2.783700 2.477116 0.000000 10 C 4.366610 1.091072 4.149137 2.870957 0.000000 11 C 3.828159 3.746414 4.862677 4.778123 2.860508 12 H 2.170859 5.534651 4.196998 5.099096 4.777273 13 H 1.108296 5.628638 2.254027 4.199611 4.867996 14 C 4.929182 3.286979 5.502060 5.024161 2.440589 15 C 5.141686 2.139050 5.211150 4.262521 1.410312 16 H 4.245273 4.490613 5.624230 5.536497 3.746489 17 H 5.901053 4.142878 6.562293 6.092207 3.408173 18 H 6.211483 2.493862 6.130925 4.968647 2.155156 19 H 2.687778 4.120343 3.237609 4.053533 3.093653 20 H 3.152173 3.018749 2.560237 2.740251 2.135222 21 H 2.901915 2.776448 3.082894 1.767823 2.766139 22 H 2.169640 4.878677 1.763557 2.457109 4.656016 23 H 1.108152 5.823322 2.864458 4.187695 5.303107 24 H 2.175306 4.296050 3.860692 3.917462 3.807483 11 12 13 14 15 11 C 0.000000 12 H 2.870262 0.000000 13 H 4.151197 2.475585 0.000000 14 C 1.410286 4.261988 5.214971 0.000000 15 C 2.440547 5.023542 5.507432 1.386967 0.000000 16 H 1.091096 2.782100 4.640654 2.138918 3.286781 17 H 2.155113 4.968054 6.134307 1.090316 2.137444 18 H 3.408078 6.091450 6.568088 2.137438 1.090311 19 H 2.135411 2.740930 2.564175 2.843797 3.243103 20 H 3.092946 4.055640 3.246777 3.241640 2.842787 21 H 3.809826 3.917017 3.860749 4.360014 3.959981 22 H 5.304986 4.190509 2.861699 6.112070 5.850082 23 H 4.655732 2.458427 1.763590 5.849671 6.111060 24 H 2.765903 1.767811 3.082687 3.958911 4.358006 16 17 18 19 20 16 H 0.000000 17 H 2.493632 0.000000 18 H 4.142496 2.436880 0.000000 19 H 3.018636 3.731331 4.265403 0.000000 20 H 4.120009 4.263668 3.730341 1.751064 0.000000 21 H 4.299492 5.389919 4.816942 3.698063 3.079627 22 H 5.826995 7.181330 6.787120 4.233242 3.738822 23 H 4.877926 6.786844 7.180118 3.739940 4.236673 24 H 2.776728 4.816052 5.387544 3.079317 3.699079 21 22 23 24 21 H 0.000000 22 H 2.481304 0.000000 23 H 3.397113 2.256872 0.000000 24 H 2.396423 3.403014 2.479359 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382349 -0.770766 0.186466 2 6 0 1.134964 -1.447821 -0.399057 3 6 0 -0.123515 -1.047635 0.318731 4 6 0 -0.122905 1.047100 0.319214 5 6 0 1.134633 1.447439 -0.400099 6 6 0 2.383248 0.770982 0.183492 7 1 0 -1.454028 -2.244495 -0.878693 8 1 0 2.527022 -1.125078 1.226588 9 1 0 1.263380 -2.549716 -0.357622 10 6 0 -1.372636 -1.430044 -0.157248 11 6 0 -1.372450 1.430463 -0.155061 12 1 0 1.262835 2.549379 -0.359282 13 1 0 2.532145 1.128938 1.221768 14 6 0 -2.544812 0.693588 0.112311 15 6 0 -2.544969 -0.693378 0.110962 16 1 0 -1.454147 2.246116 -0.875149 17 1 0 -3.500371 1.218656 0.112523 18 1 0 -3.500644 -1.218223 0.109980 19 1 0 -0.013478 0.874777 1.395549 20 1 0 -0.015500 -0.876285 1.395396 21 1 0 1.047330 -1.198594 -1.476992 22 1 0 3.268662 -1.129863 -0.373438 23 1 0 3.267883 1.126996 -0.381022 24 1 0 1.045463 1.197828 -1.477859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206192 1.1030877 0.8098296 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7438101420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000017 0.000080 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871624232219E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0025 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 0.000003206 -0.000002459 -0.000007168 2 6 -0.000000026 -0.000008649 0.000011488 3 6 0.000027608 0.000038018 -0.000010417 4 6 -0.000001828 -0.000030235 -0.000000176 5 6 0.000000946 -0.000000149 -0.000003358 6 6 -0.000001870 0.000001143 0.000003130 7 1 0.000000096 -0.000001906 0.000002320 8 1 0.000000402 0.000003099 0.000001377 9 1 0.000000860 0.000000401 -0.000004365 10 6 -0.000061409 0.000030588 0.000011426 11 6 -0.000025993 -0.000029760 0.000004045 12 1 -0.000001004 0.000000011 0.000000745 13 1 -0.000001130 0.000002060 -0.000000791 14 6 0.000032009 0.000015997 -0.000004763 15 6 0.000030630 -0.000028566 -0.000005491 16 1 0.000001090 0.000002745 0.000004435 17 1 -0.000000968 -0.000002595 -0.000002843 18 1 0.000000621 0.000002575 -0.000004914 19 1 -0.000001648 0.000006871 0.000004081 20 1 -0.000002448 0.000000150 0.000001297 21 1 -0.000000596 0.000003228 -0.000000102 22 1 -0.000001396 -0.000002536 0.000000315 23 1 0.000000313 -0.000000662 0.000000265 24 1 0.000002536 0.000000631 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061409 RMS 0.000013572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056660 RMS 0.000009168 Search for a saddle point. Step number 49 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 23 24 25 26 27 28 31 32 34 35 36 43 44 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08163 0.00005 0.00511 0.00552 0.01246 Eigenvalues --- 0.01419 0.01837 0.02138 0.02361 0.02599 Eigenvalues --- 0.02748 0.02849 0.02953 0.03009 0.03313 Eigenvalues --- 0.03385 0.03529 0.04086 0.04210 0.05190 Eigenvalues --- 0.05957 0.07030 0.07463 0.07641 0.07799 Eigenvalues --- 0.08294 0.09012 0.09206 0.10012 0.10825 Eigenvalues --- 0.10919 0.11224 0.11306 0.11555 0.11995 Eigenvalues --- 0.12874 0.13504 0.15847 0.16142 0.18755 Eigenvalues --- 0.19733 0.21367 0.25200 0.25301 0.25334 Eigenvalues --- 0.25348 0.25453 0.25570 0.26790 0.26808 Eigenvalues --- 0.27175 0.27301 0.27472 0.27561 0.27771 Eigenvalues --- 0.29701 0.33496 0.35895 0.39717 0.40667 Eigenvalues --- 0.41640 0.46173 0.49035 0.51726 0.73590 Eigenvalues --- 0.76029 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 0.34101 0.30020 -0.27356 0.23973 -0.23857 D21 D23 D30 D29 D31 1 0.21322 0.20461 -0.19605 -0.18109 -0.17886 RFO step: Lambda0=2.632514313D-08 Lambda=-2.71768426D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100408 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90134 -0.00001 0.00000 0.00000 0.00000 2.90134 R2 2.91349 -0.00001 0.00000 0.00001 0.00001 2.91349 R3 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R4 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R5 2.84034 0.00000 0.00000 -0.00002 -0.00002 2.84032 R6 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R7 2.09729 0.00000 0.00000 0.00003 0.00003 2.09732 R8 2.62740 0.00003 0.00000 0.00002 0.00002 2.62741 R9 2.07029 0.00000 0.00000 -0.00002 -0.00002 2.07028 R10 2.84030 0.00001 0.00000 0.00000 0.00000 2.84030 R11 2.62751 0.00000 0.00000 -0.00007 -0.00007 2.62744 R12 2.07023 0.00000 0.00000 0.00003 0.00003 2.07026 R13 2.90134 -0.00001 0.00000 0.00000 0.00000 2.90134 R14 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R15 2.09736 0.00000 0.00000 -0.00002 -0.00002 2.09734 R16 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R17 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R18 2.06183 0.00000 0.00000 0.00002 0.00002 2.06184 R19 2.66510 -0.00006 0.00000 -0.00002 -0.00002 2.66509 R20 2.66505 -0.00004 0.00000 0.00000 0.00000 2.66506 R21 2.06187 0.00000 0.00000 -0.00001 -0.00001 2.06186 R22 2.62099 -0.00002 0.00000 -0.00003 -0.00003 2.62096 R23 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R24 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 A1 2.02720 -0.00001 0.00000 0.00006 0.00005 2.02726 A2 1.89968 0.00001 0.00000 0.00002 0.00002 1.89970 A3 1.89043 0.00000 0.00000 -0.00007 -0.00007 1.89037 A4 1.89803 0.00000 0.00000 -0.00006 -0.00006 1.89797 A5 1.89928 0.00001 0.00000 0.00004 0.00004 1.89932 A6 1.84022 0.00000 0.00000 0.00001 0.00001 1.84024 A7 1.96138 0.00000 0.00000 0.00014 0.00014 1.96152 A8 1.90657 0.00000 0.00000 -0.00001 -0.00001 1.90656 A9 1.91296 0.00000 0.00000 -0.00007 -0.00007 1.91290 A10 1.92123 0.00000 0.00000 0.00006 0.00006 1.92129 A11 1.91551 0.00000 0.00000 -0.00011 -0.00011 1.91539 A12 1.84241 0.00000 0.00000 -0.00002 -0.00002 1.84238 A13 2.11240 -0.00001 0.00000 -0.00007 -0.00007 2.11233 A14 2.01353 0.00001 0.00000 0.00007 0.00007 2.01360 A15 2.05787 0.00000 0.00000 0.00008 0.00008 2.05795 A16 2.11206 -0.00002 0.00000 0.00016 0.00016 2.11222 A17 2.01365 0.00001 0.00000 -0.00003 -0.00003 2.01362 A18 2.05812 0.00001 0.00000 -0.00009 -0.00009 2.05803 A19 1.96185 0.00000 0.00000 -0.00015 -0.00015 1.96170 A20 1.92135 0.00000 0.00000 -0.00003 -0.00003 1.92132 A21 1.91517 0.00000 0.00000 0.00012 0.00012 1.91529 A22 1.90652 0.00000 0.00000 0.00002 0.00002 1.90654 A23 1.91278 0.00000 0.00000 0.00005 0.00005 1.91283 A24 1.84235 0.00000 0.00000 0.00001 0.00001 1.84235 A25 2.02735 -0.00002 0.00000 -0.00004 -0.00004 2.02730 A26 1.89784 0.00001 0.00000 0.00006 0.00006 1.89790 A27 1.89939 0.00001 0.00000 -0.00003 -0.00003 1.89937 A28 1.89975 0.00000 0.00000 -0.00003 -0.00003 1.89972 A29 1.89024 0.00001 0.00000 0.00006 0.00006 1.89030 A30 1.84027 0.00000 0.00000 -0.00002 -0.00002 1.84025 A31 2.09289 -0.00001 0.00000 -0.00008 -0.00008 2.09281 A32 2.13891 0.00001 0.00000 0.00014 0.00013 2.13904 A33 2.04166 -0.00001 0.00000 -0.00007 -0.00007 2.04159 A34 2.13926 0.00001 0.00000 -0.00009 -0.00009 2.13917 A35 2.09269 -0.00001 0.00000 0.00005 0.00005 2.09273 A36 2.04146 0.00000 0.00000 0.00006 0.00006 2.04151 A37 2.12047 -0.00001 0.00000 0.00001 0.00001 2.12048 A38 2.06800 0.00001 0.00000 0.00002 0.00002 2.06801 A39 2.07313 0.00000 0.00000 -0.00001 -0.00001 2.07312 A40 2.12050 -0.00002 0.00000 -0.00003 -0.00003 2.12047 A41 2.06803 0.00001 0.00000 -0.00001 -0.00001 2.06803 A42 2.07313 0.00001 0.00000 0.00001 0.00001 2.07314 D1 -1.02251 0.00001 0.00000 0.00139 0.00139 -1.02112 D2 3.12310 0.00000 0.00000 0.00123 0.00123 3.12432 D3 1.11230 0.00000 0.00000 0.00129 0.00129 1.11359 D4 1.12576 0.00000 0.00000 0.00136 0.00136 1.12712 D5 -1.01181 0.00000 0.00000 0.00120 0.00120 -1.01062 D6 -3.02261 0.00000 0.00000 0.00127 0.00127 -3.02134 D7 3.11815 0.00000 0.00000 0.00135 0.00135 3.11951 D8 0.98058 0.00000 0.00000 0.00119 0.00119 0.98177 D9 -1.03022 0.00000 0.00000 0.00126 0.00126 -1.02896 D10 0.00361 0.00000 0.00000 -0.00226 -0.00226 0.00135 D11 2.15279 0.00000 0.00000 -0.00227 -0.00227 2.15052 D12 -2.13420 0.00000 0.00000 -0.00228 -0.00228 -2.13649 D13 -2.14553 0.00000 0.00000 -0.00227 -0.00227 -2.14780 D14 0.00366 0.00000 0.00000 -0.00229 -0.00229 0.00137 D15 1.99985 0.00000 0.00000 -0.00230 -0.00230 1.99755 D16 2.14148 0.00000 0.00000 -0.00227 -0.00227 2.13921 D17 -1.99252 0.00000 0.00000 -0.00229 -0.00229 -1.99481 D18 0.00367 0.00000 0.00000 -0.00230 -0.00230 0.00137 D19 3.01009 0.00001 0.00000 0.00023 0.00023 3.01032 D20 -0.60553 0.00000 0.00000 0.00043 0.00043 -0.60509 D21 -1.14383 0.00001 0.00000 0.00036 0.00036 -1.14347 D22 1.52374 0.00000 0.00000 0.00056 0.00056 1.52431 D23 0.87672 0.00001 0.00000 0.00030 0.00030 0.87702 D24 -2.73890 0.00000 0.00000 0.00050 0.00050 -2.73840 D25 0.30184 -0.00001 0.00000 0.00032 0.00032 0.30216 D26 -2.68575 -0.00001 0.00000 0.00045 0.00045 -2.68530 D27 -2.35416 0.00000 0.00000 0.00012 0.00012 -2.35404 D28 0.94144 0.00000 0.00000 0.00025 0.00025 0.94169 D29 -3.01105 -0.00001 0.00000 0.00031 0.00031 -3.01074 D30 1.14252 -0.00001 0.00000 0.00041 0.00041 1.14293 D31 -0.87783 -0.00001 0.00000 0.00035 0.00035 -0.87747 D32 0.60442 0.00000 0.00000 0.00025 0.00025 0.60467 D33 -1.52519 0.00000 0.00000 0.00035 0.00035 -1.52484 D34 2.73765 0.00000 0.00000 0.00029 0.00029 2.73794 D35 2.68432 0.00001 0.00000 0.00048 0.00048 2.68479 D36 -0.30282 0.00000 0.00000 0.00036 0.00036 -0.30246 D37 -0.94277 0.00000 0.00000 0.00056 0.00056 -0.94221 D38 2.35328 -0.00001 0.00000 0.00044 0.00044 2.35372 D39 1.01787 0.00000 0.00000 0.00147 0.00147 1.01934 D40 -1.13032 0.00000 0.00000 0.00145 0.00145 -1.12887 D41 -3.12270 0.00000 0.00000 0.00145 0.00145 -3.12125 D42 -3.12730 0.00000 0.00000 0.00135 0.00135 -3.12596 D43 1.00769 0.00000 0.00000 0.00132 0.00132 1.00901 D44 -0.98469 0.00000 0.00000 0.00133 0.00133 -0.98336 D45 -1.11671 0.00000 0.00000 0.00139 0.00139 -1.11531 D46 3.01829 0.00000 0.00000 0.00137 0.00137 3.01966 D47 1.02591 0.00000 0.00000 0.00137 0.00137 1.02728 D48 0.68508 0.00000 0.00000 0.00007 0.00007 0.68515 D49 -2.68069 -0.00001 0.00000 -0.00005 -0.00005 -2.68074 D50 -2.30676 -0.00001 0.00000 0.00020 0.00020 -2.30656 D51 0.61066 -0.00001 0.00000 0.00008 0.00008 0.61074 D52 -0.68494 0.00000 0.00000 -0.00010 -0.00010 -0.68504 D53 2.68115 0.00000 0.00000 -0.00017 -0.00017 2.68097 D54 2.30645 0.00000 0.00000 0.00002 0.00002 2.30647 D55 -0.61064 0.00000 0.00000 -0.00006 -0.00006 -0.61070 D56 0.00051 0.00000 0.00000 -0.00032 -0.00032 0.00018 D57 -2.91628 0.00000 0.00000 -0.00020 -0.00020 -2.91648 D58 2.91696 0.00000 0.00000 -0.00024 -0.00024 2.91672 D59 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004412 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-4.279099D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276318 1.435321 0.373273 2 6 0 -2.566165 0.853240 -0.222288 3 6 0 -3.787164 1.248589 0.559997 4 6 0 -3.699990 3.336052 0.712457 5 6 0 -2.446133 3.738384 -0.012146 6 6 0 -1.212020 2.971731 0.484260 7 1 0 -5.197759 0.196272 -0.680679 8 1 0 -1.117710 0.998590 1.379469 9 1 0 -2.482577 -0.252901 -0.265166 10 6 0 -5.063405 0.951705 0.095032 11 6 0 -4.944595 3.802064 0.303853 12 1 0 -2.271190 4.828355 0.105052 13 1 0 -1.022289 3.244756 1.541511 14 6 0 -6.138989 3.094328 0.551733 15 6 0 -6.196630 1.712287 0.450381 16 1 0 -5.011402 4.670867 -0.352805 17 1 0 -7.071641 3.655183 0.617966 18 1 0 -7.172908 1.226953 0.439836 19 1 0 -3.569727 3.080768 1.769840 20 1 0 -3.643169 1.335904 1.642520 21 1 0 -2.672422 1.184863 -1.276093 22 1 0 -0.421343 1.084949 -0.238487 23 1 0 -0.328036 3.334128 -0.077199 24 1 0 -2.573633 3.572845 -1.102165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535322 0.000000 3 C 2.524695 1.503033 0.000000 4 C 3.098711 2.885075 2.094837 0.000000 5 C 2.611727 2.895276 2.885272 1.503023 0.000000 6 C 1.541755 2.611689 3.099407 2.524836 1.535321 7 H 4.245439 2.750821 2.153236 3.747313 4.534858 8 H 1.108297 2.164434 2.803573 3.546379 3.347802 9 H 2.170889 1.110124 2.153443 3.913876 3.999464 10 C 3.827966 2.519245 1.390368 2.815177 3.824549 11 C 4.366068 3.824829 2.815225 1.390383 2.519171 12 H 3.546039 3.999463 3.914062 2.153458 1.110125 13 H 2.168725 3.348714 3.548603 2.804594 2.164452 14 C 5.140984 4.287966 2.989632 2.456212 3.790772 15 C 4.928704 3.790874 2.456127 2.989734 4.287800 16 H 4.994677 4.535470 3.747526 2.153211 2.750668 17 H 6.210752 5.371799 4.072204 3.388039 4.668971 18 H 5.900645 4.669063 3.387944 4.072319 5.371590 19 H 3.149225 3.152394 2.206327 1.095535 2.206897 20 H 2.687537 2.206900 1.095543 2.206544 3.153209 21 H 2.175372 1.109852 2.148939 3.104487 2.858189 22 H 1.108149 2.157363 3.463107 4.089167 3.345404 23 H 2.169708 3.344410 4.089139 3.463183 2.157311 24 H 2.903266 2.858407 3.104450 2.148861 1.109865 6 7 8 9 10 6 C 0.000000 7 H 4.994634 0.000000 8 H 2.168774 4.640551 0.000000 9 H 3.546013 2.783275 2.476675 0.000000 10 C 4.366367 1.091081 4.149757 2.870800 0.000000 11 C 3.828069 3.746349 4.864305 4.777872 2.860466 12 H 2.170874 5.535194 4.197828 5.099109 4.777549 13 H 1.108296 5.627249 2.254024 4.198825 4.866313 14 C 4.928955 3.286865 5.503681 5.024004 2.440551 15 C 5.141370 2.139005 5.212293 4.262413 1.410304 16 H 4.245355 4.490460 5.625587 5.535895 3.746388 17 H 5.900860 4.142702 6.564044 6.092008 3.408118 18 H 6.211152 2.493807 6.131923 4.968521 2.155146 19 H 2.687636 4.120176 3.240407 4.054195 3.093374 20 H 3.150870 3.018735 2.561429 2.740537 2.135274 21 H 2.902501 2.776537 3.082830 1.767818 2.766071 22 H 2.169673 4.878466 1.763567 2.457487 4.655935 23 H 1.108150 5.824476 2.863600 4.188574 5.303708 24 H 2.175333 4.297084 3.860701 3.917294 3.808230 11 12 13 14 15 11 C 0.000000 12 H 2.870521 0.000000 13 H 4.150527 2.476076 0.000000 14 C 1.410287 4.262187 5.213723 0.000000 15 C 2.440539 5.023765 5.505709 1.386951 0.000000 16 H 1.091092 2.782660 4.640608 2.138951 3.286802 17 H 2.155126 4.968274 6.133193 1.090315 2.137422 18 H 3.408089 6.091717 6.566226 2.137429 1.090311 19 H 2.135333 2.740762 2.562901 2.843427 3.242581 20 H 3.093168 4.055040 3.243907 3.242066 2.843066 21 H 3.809034 3.917089 3.860699 4.359368 3.959663 22 H 5.304400 4.189635 2.862568 6.111753 5.849961 23 H 4.655833 2.458003 1.763575 5.849806 6.111392 24 H 2.766024 1.767809 3.082748 3.959307 4.358691 16 17 18 19 20 16 H 0.000000 17 H 2.493711 0.000000 18 H 4.142576 2.436861 0.000000 19 H 3.018685 3.730975 4.264792 0.000000 20 H 4.120117 4.264176 3.730600 1.751044 0.000000 21 H 4.298315 5.389163 4.816696 3.698286 3.079523 22 H 5.825849 7.180953 6.787041 4.234264 3.739162 23 H 4.878191 6.786939 7.180514 3.739559 4.235616 24 H 2.776672 4.816400 5.388349 3.079408 3.698798 21 22 23 24 21 H 0.000000 22 H 2.480719 0.000000 23 H 3.398946 2.256884 0.000000 24 H 2.396345 3.401165 2.479969 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382615 -0.770840 0.185564 2 6 0 1.134866 -1.447708 -0.399402 3 6 0 -0.123328 -1.047536 0.318875 4 6 0 -0.123090 1.047301 0.319024 5 6 0 1.134757 1.447568 -0.399784 6 6 0 2.382962 0.770915 0.184455 7 1 0 -1.454096 -2.244908 -0.877695 8 1 0 2.528566 -1.126294 1.225118 9 1 0 1.263245 -2.549615 -0.358245 10 6 0 -1.372590 -1.430148 -0.156598 11 6 0 -1.372508 1.430318 -0.155760 12 1 0 1.263040 2.549494 -0.358796 13 1 0 2.530498 1.127729 1.223318 14 6 0 -2.544852 0.693524 0.111926 15 6 0 -2.544923 -0.693426 0.111417 16 1 0 -1.454124 2.245551 -0.876325 17 1 0 -3.500448 1.218522 0.111788 18 1 0 -3.500562 -1.218338 0.110840 19 1 0 -0.014117 0.875203 1.395455 20 1 0 -0.014893 -0.875841 1.395433 21 1 0 1.046753 -1.198283 -1.477267 22 1 0 3.268424 -1.128983 -0.375748 23 1 0 3.268147 1.127899 -0.378578 24 1 0 1.046104 1.198062 -1.477600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206003 1.1030865 0.8098291 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7437031716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000001 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871624221117E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0025 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 0.000002109 -0.000001106 -0.000003174 2 6 -0.000000946 -0.000003980 0.000006508 3 6 0.000000594 0.000010672 -0.000011170 4 6 -0.000003422 -0.000006541 0.000004586 5 6 0.000000054 0.000002327 -0.000000784 6 6 -0.000000393 -0.000000164 0.000000615 7 1 -0.000000257 -0.000000098 0.000000102 8 1 0.000000192 0.000001532 0.000000720 9 1 -0.000000272 0.000000122 -0.000001689 10 6 -0.000014564 0.000013715 0.000010014 11 6 -0.000002677 -0.000013210 -0.000000844 12 1 -0.000000604 -0.000000071 -0.000000180 13 1 -0.000000540 -0.000000058 0.000000067 14 6 0.000007164 0.000002546 -0.000000638 15 6 0.000014714 -0.000009904 -0.000002596 16 1 -0.000000147 0.000000914 0.000001219 17 1 -0.000000238 -0.000000462 -0.000000622 18 1 -0.000000084 0.000001135 -0.000002277 19 1 -0.000000419 0.000000843 0.000000667 20 1 -0.000000310 0.000002683 -0.000000709 21 1 0.000000100 0.000000959 0.000000093 22 1 -0.000000496 -0.000000922 0.000000225 23 1 0.000000160 -0.000000457 -0.000000166 24 1 0.000000282 -0.000000475 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014714 RMS 0.000004543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022879 RMS 0.000003447 Search for a saddle point. Step number 50 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 22 23 24 25 26 27 28 31 32 34 35 36 43 44 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08108 0.00003 0.00523 0.00551 0.01245 Eigenvalues --- 0.01442 0.01838 0.02135 0.02360 0.02600 Eigenvalues --- 0.02747 0.02845 0.02953 0.03010 0.03322 Eigenvalues --- 0.03385 0.03558 0.04086 0.04204 0.05208 Eigenvalues --- 0.05947 0.07029 0.07464 0.07641 0.07799 Eigenvalues --- 0.08294 0.09013 0.09206 0.10013 0.10823 Eigenvalues --- 0.10920 0.11223 0.11306 0.11555 0.11997 Eigenvalues --- 0.12874 0.13509 0.15845 0.16152 0.18760 Eigenvalues --- 0.19811 0.21378 0.25202 0.25304 0.25334 Eigenvalues --- 0.25348 0.25455 0.25576 0.26791 0.26816 Eigenvalues --- 0.27179 0.27303 0.27471 0.27571 0.27771 Eigenvalues --- 0.29705 0.33501 0.35899 0.39744 0.40667 Eigenvalues --- 0.41648 0.46187 0.49047 0.51878 0.73592 Eigenvalues --- 0.76052 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 0.34066 0.29874 -0.27135 0.24117 -0.23651 D21 D23 D30 D29 D31 1 0.21539 0.20657 -0.19791 -0.18214 -0.18058 RFO step: Lambda0=2.147776852D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105003 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90134 0.00000 0.00000 0.00000 0.00000 2.90134 R2 2.91349 0.00000 0.00000 0.00001 0.00001 2.91350 R3 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R4 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R5 2.84032 0.00000 0.00000 -0.00001 -0.00001 2.84032 R6 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R7 2.09732 0.00000 0.00000 0.00002 0.00002 2.09734 R8 2.62741 0.00000 0.00000 -0.00002 -0.00002 2.62739 R9 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R10 2.84030 0.00000 0.00000 0.00000 0.00000 2.84031 R11 2.62744 0.00000 0.00000 -0.00006 -0.00006 2.62739 R12 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R13 2.90134 0.00000 0.00000 0.00000 0.00000 2.90134 R14 2.09783 0.00000 0.00000 -0.00001 -0.00001 2.09782 R15 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09733 R16 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R17 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 R18 2.06184 0.00000 0.00000 0.00002 0.00002 2.06187 R19 2.66509 -0.00002 0.00000 -0.00002 -0.00002 2.66507 R20 2.66506 -0.00001 0.00000 0.00001 0.00001 2.66507 R21 2.06186 0.00000 0.00000 -0.00001 -0.00001 2.06186 R22 2.62096 -0.00001 0.00000 -0.00002 -0.00002 2.62094 R23 2.06040 0.00000 0.00000 -0.00001 -0.00001 2.06039 R24 2.06039 0.00000 0.00000 0.00001 0.00001 2.06040 A1 2.02726 0.00000 0.00000 0.00005 0.00005 2.02730 A2 1.89970 0.00000 0.00000 0.00001 0.00001 1.89971 A3 1.89037 0.00000 0.00000 -0.00005 -0.00005 1.89032 A4 1.89797 0.00000 0.00000 -0.00007 -0.00007 1.89790 A5 1.89932 0.00000 0.00000 0.00004 0.00004 1.89936 A6 1.84024 0.00000 0.00000 0.00001 0.00001 1.84025 A7 1.96152 0.00000 0.00000 0.00016 0.00016 1.96168 A8 1.90656 0.00000 0.00000 0.00000 0.00000 1.90656 A9 1.91290 0.00000 0.00000 -0.00007 -0.00007 1.91283 A10 1.92129 0.00000 0.00000 0.00002 0.00002 1.92131 A11 1.91539 0.00000 0.00000 -0.00010 -0.00010 1.91529 A12 1.84238 0.00000 0.00000 -0.00003 -0.00003 1.84236 A13 2.11233 0.00000 0.00000 -0.00011 -0.00010 2.11223 A14 2.01360 0.00000 0.00000 0.00003 0.00003 2.01363 A15 2.05795 0.00000 0.00000 0.00011 0.00011 2.05806 A16 2.11222 -0.00001 0.00000 0.00013 0.00013 2.11236 A17 2.01362 0.00000 0.00000 -0.00003 -0.00003 2.01359 A18 2.05803 0.00000 0.00000 -0.00008 -0.00008 2.05795 A19 1.96170 0.00000 0.00000 -0.00015 -0.00015 1.96155 A20 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A21 1.91529 0.00000 0.00000 0.00007 0.00007 1.91536 A22 1.90654 0.00000 0.00000 0.00004 0.00004 1.90658 A23 1.91283 0.00000 0.00000 0.00004 0.00004 1.91287 A24 1.84235 0.00000 0.00000 0.00002 0.00002 1.84237 A25 2.02730 -0.00001 0.00000 -0.00005 -0.00005 2.02725 A26 1.89790 0.00000 0.00000 0.00004 0.00004 1.89794 A27 1.89937 0.00000 0.00000 -0.00003 -0.00003 1.89934 A28 1.89972 0.00000 0.00000 -0.00001 -0.00001 1.89971 A29 1.89030 0.00000 0.00000 0.00006 0.00006 1.89036 A30 1.84025 0.00000 0.00000 0.00000 0.00000 1.84025 A31 2.09281 0.00000 0.00000 -0.00007 -0.00007 2.09274 A32 2.13904 0.00001 0.00000 0.00013 0.00013 2.13918 A33 2.04159 0.00000 0.00000 -0.00008 -0.00008 2.04150 A34 2.13917 0.00001 0.00000 -0.00009 -0.00009 2.13908 A35 2.09273 0.00000 0.00000 0.00007 0.00007 2.09280 A36 2.04151 0.00000 0.00000 0.00005 0.00005 2.04156 A37 2.12048 -0.00001 0.00000 -0.00003 -0.00003 2.12045 A38 2.06801 0.00000 0.00000 0.00003 0.00003 2.06804 A39 2.07312 0.00000 0.00000 0.00002 0.00002 2.07314 A40 2.12047 -0.00001 0.00000 -0.00001 -0.00001 2.12047 A41 2.06803 0.00000 0.00000 -0.00001 -0.00001 2.06802 A42 2.07314 0.00000 0.00000 -0.00001 -0.00001 2.07313 D1 -1.02112 0.00000 0.00000 0.00155 0.00155 -1.01958 D2 3.12432 0.00000 0.00000 0.00141 0.00141 3.12573 D3 1.11359 0.00000 0.00000 0.00148 0.00148 1.11507 D4 1.12712 0.00000 0.00000 0.00150 0.00150 1.12862 D5 -1.01062 0.00000 0.00000 0.00136 0.00136 -1.00926 D6 -3.02134 0.00000 0.00000 0.00143 0.00143 -3.01991 D7 3.11951 0.00000 0.00000 0.00150 0.00150 3.12100 D8 0.98177 0.00000 0.00000 0.00136 0.00136 0.98312 D9 -1.02896 0.00000 0.00000 0.00143 0.00143 -1.02753 D10 0.00135 0.00000 0.00000 -0.00239 -0.00239 -0.00104 D11 2.15052 0.00000 0.00000 -0.00241 -0.00241 2.14810 D12 -2.13649 0.00000 0.00000 -0.00240 -0.00240 -2.13889 D13 -2.14780 0.00000 0.00000 -0.00238 -0.00238 -2.15018 D14 0.00137 0.00000 0.00000 -0.00241 -0.00241 -0.00104 D15 1.99755 0.00000 0.00000 -0.00240 -0.00240 1.99515 D16 2.13921 0.00000 0.00000 -0.00238 -0.00238 2.13683 D17 -1.99481 0.00000 0.00000 -0.00241 -0.00241 -1.99722 D18 0.00137 0.00000 0.00000 -0.00240 -0.00240 -0.00103 D19 3.01032 0.00000 0.00000 0.00028 0.00028 3.01061 D20 -0.60509 0.00000 0.00000 0.00039 0.00039 -0.60471 D21 -1.14347 0.00000 0.00000 0.00041 0.00041 -1.14306 D22 1.52431 0.00000 0.00000 0.00051 0.00051 1.52482 D23 0.87702 0.00000 0.00000 0.00033 0.00033 0.87735 D24 -2.73840 0.00000 0.00000 0.00044 0.00044 -2.73796 D25 0.30216 0.00000 0.00000 0.00029 0.00029 0.30245 D26 -2.68530 -0.00001 0.00000 0.00044 0.00044 -2.68486 D27 -2.35404 0.00000 0.00000 0.00021 0.00021 -2.35383 D28 0.94169 0.00000 0.00000 0.00036 0.00036 0.94204 D29 -3.01074 0.00000 0.00000 0.00032 0.00032 -3.01042 D30 1.14293 0.00000 0.00000 0.00037 0.00037 1.14330 D31 -0.87747 0.00000 0.00000 0.00031 0.00031 -0.87716 D32 0.60467 0.00000 0.00000 0.00028 0.00028 0.60496 D33 -1.52484 0.00000 0.00000 0.00034 0.00034 -1.52451 D34 2.73794 0.00000 0.00000 0.00028 0.00028 2.73822 D35 2.68479 0.00000 0.00000 0.00047 0.00047 2.68527 D36 -0.30246 0.00000 0.00000 0.00030 0.00030 -0.30216 D37 -0.94221 0.00000 0.00000 0.00052 0.00052 -0.94168 D38 2.35372 0.00000 0.00000 0.00036 0.00036 2.35408 D39 1.01934 0.00000 0.00000 0.00156 0.00156 1.02090 D40 -1.12887 0.00000 0.00000 0.00156 0.00156 -1.12732 D41 -3.12125 0.00000 0.00000 0.00153 0.00153 -3.11972 D42 -3.12596 0.00000 0.00000 0.00148 0.00148 -3.12448 D43 1.00901 0.00000 0.00000 0.00148 0.00148 1.01049 D44 -0.98336 0.00000 0.00000 0.00145 0.00145 -0.98191 D45 -1.11531 0.00000 0.00000 0.00154 0.00154 -1.11377 D46 3.01966 0.00000 0.00000 0.00154 0.00154 3.02120 D47 1.02728 0.00000 0.00000 0.00152 0.00152 1.02880 D48 0.68515 0.00000 0.00000 -0.00002 -0.00002 0.68513 D49 -2.68074 0.00000 0.00000 -0.00015 -0.00015 -2.68089 D50 -2.30656 0.00000 0.00000 0.00012 0.00012 -2.30644 D51 0.61074 0.00000 0.00000 -0.00001 -0.00001 0.61072 D52 -0.68504 0.00000 0.00000 -0.00009 -0.00009 -0.68513 D53 2.68097 0.00000 0.00000 -0.00018 -0.00018 2.68080 D54 2.30647 0.00000 0.00000 0.00008 0.00008 2.30655 D55 -0.61070 0.00000 0.00000 -0.00001 -0.00001 -0.61071 D56 0.00018 0.00000 0.00000 -0.00031 -0.00031 -0.00013 D57 -2.91648 0.00000 0.00000 -0.00017 -0.00017 -2.91665 D58 2.91672 0.00000 0.00000 -0.00022 -0.00022 2.91650 D59 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00003 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004574 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-2.181069D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276082 1.435240 0.372370 2 6 0 -2.566337 0.853306 -0.222448 3 6 0 -3.786998 1.248805 0.560281 4 6 0 -3.700143 3.336333 0.712206 5 6 0 -2.445957 3.738407 -0.011977 6 6 0 -1.212265 2.971543 0.485151 7 1 0 -5.197865 0.195702 -0.679344 8 1 0 -1.116173 0.997421 1.377888 9 1 0 -2.482890 -0.252843 -0.265388 10 6 0 -5.063365 0.951612 0.095895 11 6 0 -4.944621 3.802048 0.302984 12 1 0 -2.270892 4.828358 0.105193 13 1 0 -1.023956 3.243470 1.542939 14 6 0 -6.139026 3.094456 0.551255 15 6 0 -6.196578 1.712348 0.450913 16 1 0 -5.011345 4.670409 -0.354258 17 1 0 -7.071703 3.655314 0.617056 18 1 0 -7.172830 1.226946 0.440781 19 1 0 -3.570328 3.081441 1.769749 20 1 0 -3.642506 1.336580 1.642691 21 1 0 -2.673064 1.184937 -1.276218 22 1 0 -0.421664 1.085905 -0.240761 23 1 0 -0.327639 3.334732 -0.074779 24 1 0 -2.572987 3.572764 -1.102027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535322 0.000000 3 C 2.524830 1.503030 0.000000 4 C 3.099309 2.885224 2.094850 0.000000 5 C 2.611688 2.895272 2.885132 1.503026 0.000000 6 C 1.541759 2.611730 3.098825 2.524710 1.535322 7 H 4.245343 2.750661 2.153194 3.747418 4.535321 8 H 1.108298 2.164445 2.804457 3.548316 3.348591 9 H 2.170886 1.110123 2.153457 3.914023 3.999458 10 C 3.828035 2.519158 1.390357 2.815157 3.824747 11 C 4.366323 3.824578 2.815198 1.390352 2.519240 12 H 3.546023 3.999459 3.913934 2.153453 1.110121 13 H 2.168755 3.347897 3.546647 2.803697 2.164443 14 C 5.141325 4.287829 2.989740 2.456127 3.790865 15 C 4.928919 3.790781 2.456198 2.989613 4.287929 16 H 4.994648 4.534944 3.747370 2.153220 2.750818 17 H 6.211106 5.371624 4.072321 3.387953 4.669059 18 H 5.900822 4.668968 3.388011 4.072191 5.371755 19 H 3.150590 3.153004 2.206425 1.095545 2.206889 20 H 2.687641 2.206907 1.095533 2.206385 3.152527 21 H 2.175328 1.109864 2.148873 3.104388 2.858338 22 H 1.108148 2.157326 3.463189 4.089131 3.344529 23 H 2.169690 3.345302 4.089199 3.463110 2.157353 24 H 2.902554 2.858173 3.104492 2.148911 1.109858 6 7 8 9 10 6 C 0.000000 7 H 4.994632 0.000000 8 H 2.168726 4.640599 0.000000 9 H 3.546049 2.782740 2.476173 0.000000 10 C 4.366075 1.091093 4.150413 2.870556 0.000000 11 C 3.827977 3.746309 4.866043 4.777584 2.860415 12 H 2.170903 5.535717 4.198715 5.099105 4.777777 13 H 1.108297 5.625740 2.253993 4.197945 4.864502 14 C 4.928737 3.286782 5.505446 5.023808 2.440529 15 C 5.141023 2.138954 5.213532 4.262222 1.410294 16 H 4.245440 4.490376 5.627037 5.535287 3.746305 17 H 5.900675 4.142565 6.565943 6.091766 3.408085 18 H 6.210791 2.493718 6.133021 4.968298 2.155133 19 H 2.687514 4.120003 3.243389 4.054844 3.093076 20 H 3.149457 3.018706 2.562715 2.740756 2.135326 21 H 2.903156 2.776592 3.082750 1.767810 2.765985 22 H 2.169707 4.878207 1.763575 2.457947 4.655830 23 H 1.108147 5.825642 2.862700 4.189526 5.304290 24 H 2.175354 4.298045 3.860658 3.917059 3.808863 11 12 13 14 15 11 C 0.000000 12 H 2.870760 0.000000 13 H 4.149833 2.476657 0.000000 14 C 1.410293 4.262376 5.212445 0.000000 15 C 2.440517 5.023947 5.503896 1.386941 0.000000 16 H 1.091087 2.783187 4.640559 2.138983 3.286823 17 H 2.155145 4.968483 6.132057 1.090311 2.137421 18 H 3.408086 6.091944 6.564280 2.137417 1.090315 19 H 2.135265 2.740620 2.561583 2.843080 3.242057 20 H 3.093356 4.054348 3.240831 3.242525 2.843381 21 H 3.808296 3.917213 3.860669 4.358763 3.959329 22 H 5.303794 4.188709 2.863465 6.111448 5.849826 23 H 4.655923 2.457548 1.763575 5.849946 6.111704 24 H 2.766094 1.767812 3.082820 3.959641 4.359263 16 17 18 19 20 16 H 0.000000 17 H 2.493781 0.000000 18 H 4.142649 2.436858 0.000000 19 H 3.018734 3.730638 4.264191 0.000000 20 H 4.120187 4.264721 3.730923 1.750969 0.000000 21 H 4.297219 5.388439 4.816403 3.698611 3.079422 22 H 5.824665 7.180580 6.786945 4.235375 3.739526 23 H 4.878447 6.787033 7.180891 3.739180 4.234461 24 H 2.776612 4.816691 5.389032 3.079478 3.698360 21 22 23 24 21 H 0.000000 22 H 2.480077 0.000000 23 H 3.400896 2.256903 0.000000 24 H 2.396263 3.399182 2.480622 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382924 -0.770887 0.184593 2 6 0 1.134779 -1.447579 -0.399731 3 6 0 -0.123120 -1.047362 0.319029 4 6 0 -0.123309 1.047487 0.318860 5 6 0 1.134843 1.447693 -0.399455 6 6 0 2.382653 0.770872 0.185436 7 1 0 -1.454089 -2.245398 -0.876577 8 1 0 2.530255 -1.127525 1.223548 9 1 0 1.263083 -2.549502 -0.358758 10 6 0 -1.372490 -1.430266 -0.155892 11 6 0 -1.372591 1.430148 -0.156476 12 1 0 1.263186 2.549604 -0.358370 13 1 0 2.528773 1.126467 1.224918 14 6 0 -2.544922 0.693429 0.111506 15 6 0 -2.544850 -0.693511 0.111860 16 1 0 -1.454136 2.244978 -0.877499 17 1 0 -3.500560 1.218344 0.110992 18 1 0 -3.500443 -1.218514 0.111640 19 1 0 -0.014796 0.875662 1.395391 20 1 0 -0.014217 -0.875308 1.395472 21 1 0 1.046183 -1.198050 -1.477546 22 1 0 3.268196 -1.128007 -0.378213 23 1 0 3.268383 1.128895 -0.376072 24 1 0 1.046681 1.198213 -1.477310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206270 1.1030884 0.8098335 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7443452293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000000 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871624207047E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0025 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 -0.000000531 0.000000034 0.000002705 2 6 -0.000000088 -0.000001820 0.000000095 3 6 0.000010396 -0.000001398 -0.000001003 4 6 0.000003774 0.000003393 0.000003375 5 6 -0.000000435 0.000000511 -0.000001530 6 6 -0.000000391 -0.000000468 -0.000000858 7 1 -0.000000384 0.000000546 -0.000000727 8 1 0.000000168 -0.000000139 -0.000000232 9 1 0.000000570 0.000000064 0.000000202 10 6 -0.000010498 -0.000000806 -0.000000769 11 6 -0.000004458 0.000003043 -0.000000981 12 1 0.000000127 -0.000000026 0.000000526 13 1 0.000000330 0.000000557 -0.000000128 14 6 0.000001105 -0.000000516 0.000000961 15 6 -0.000000043 -0.000002430 -0.000001666 16 1 0.000000558 -0.000000784 -0.000000677 17 1 0.000000039 0.000000198 -0.000000366 18 1 0.000000063 -0.000000210 0.000000628 19 1 0.000000068 -0.000000454 0.000000325 20 1 -0.000000222 0.000000371 0.000000521 21 1 -0.000000291 -0.000000216 0.000000018 22 1 -0.000000510 0.000000086 -0.000000771 23 1 0.000000366 -0.000000074 0.000000525 24 1 0.000000287 0.000000538 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010498 RMS 0.000002116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009291 RMS 0.000001414 Search for a saddle point. Step number 51 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 22 23 24 25 26 27 28 31 32 34 35 36 43 44 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08209 0.00004 0.00522 0.00553 0.01240 Eigenvalues --- 0.01440 0.01839 0.02135 0.02359 0.02603 Eigenvalues --- 0.02746 0.02844 0.02953 0.03010 0.03324 Eigenvalues --- 0.03385 0.03565 0.04082 0.04196 0.05212 Eigenvalues --- 0.05947 0.07028 0.07464 0.07640 0.07798 Eigenvalues --- 0.08294 0.09014 0.09204 0.10014 0.10822 Eigenvalues --- 0.10920 0.11222 0.11305 0.11555 0.12000 Eigenvalues --- 0.12873 0.13516 0.15849 0.16159 0.18751 Eigenvalues --- 0.19853 0.21384 0.25204 0.25305 0.25334 Eigenvalues --- 0.25348 0.25455 0.25578 0.26791 0.26821 Eigenvalues --- 0.27180 0.27304 0.27471 0.27578 0.27772 Eigenvalues --- 0.29706 0.33503 0.35900 0.39755 0.40666 Eigenvalues --- 0.41654 0.46203 0.49048 0.51941 0.73595 Eigenvalues --- 0.76055 Eigenvectors required to have negative eigenvalues: D27 D28 D38 D19 D37 1 0.33982 0.29750 -0.27107 0.24078 -0.23649 D21 D23 D30 D29 D31 1 0.21515 0.20636 -0.19758 -0.18144 -0.18011 RFO step: Lambda0=2.202278013D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024750 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90134 0.00000 0.00000 0.00000 0.00000 2.90134 R2 2.91350 0.00000 0.00000 0.00000 0.00000 2.91350 R3 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R4 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R5 2.84032 0.00000 0.00000 0.00000 0.00000 2.84031 R6 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R7 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09733 R8 2.62739 0.00001 0.00000 0.00002 0.00002 2.62742 R9 2.07026 0.00000 0.00000 0.00001 0.00001 2.07026 R10 2.84031 0.00000 0.00000 0.00000 0.00000 2.84031 R11 2.62739 0.00000 0.00000 0.00002 0.00002 2.62741 R12 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R13 2.90134 0.00000 0.00000 0.00000 0.00000 2.90134 R14 2.09782 0.00000 0.00000 0.00000 0.00000 2.09783 R15 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 R16 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R17 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 R18 2.06187 0.00000 0.00000 -0.00001 -0.00001 2.06186 R19 2.66507 0.00000 0.00000 0.00000 0.00000 2.66506 R20 2.66507 0.00000 0.00000 -0.00001 -0.00001 2.66506 R21 2.06186 0.00000 0.00000 0.00000 0.00000 2.06186 R22 2.62094 0.00000 0.00000 0.00001 0.00001 2.62094 R23 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R24 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 A1 2.02730 0.00000 0.00000 0.00000 0.00000 2.02730 A2 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A3 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A4 1.89790 0.00000 0.00000 0.00002 0.00002 1.89792 A5 1.89936 0.00000 0.00000 -0.00001 -0.00001 1.89935 A6 1.84025 0.00000 0.00000 0.00000 0.00000 1.84025 A7 1.96168 0.00000 0.00000 -0.00004 -0.00004 1.96164 A8 1.90656 0.00000 0.00000 0.00000 0.00000 1.90655 A9 1.91283 0.00000 0.00000 0.00002 0.00002 1.91284 A10 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A11 1.91529 0.00000 0.00000 0.00002 0.00002 1.91532 A12 1.84236 0.00000 0.00000 0.00001 0.00001 1.84237 A13 2.11223 0.00000 0.00000 0.00003 0.00003 2.11226 A14 2.01363 0.00000 0.00000 -0.00001 -0.00001 2.01362 A15 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05802 A16 2.11236 0.00000 0.00000 -0.00004 -0.00004 2.11232 A17 2.01359 0.00000 0.00000 0.00001 0.00001 2.01360 A18 2.05795 0.00000 0.00000 0.00002 0.00002 2.05797 A19 1.96155 0.00000 0.00000 0.00003 0.00003 1.96158 A20 1.92132 0.00000 0.00000 0.00000 0.00000 1.92131 A21 1.91536 0.00000 0.00000 -0.00001 -0.00001 1.91535 A22 1.90658 0.00000 0.00000 -0.00001 -0.00001 1.90657 A23 1.91287 0.00000 0.00000 -0.00001 -0.00001 1.91286 A24 1.84237 0.00000 0.00000 0.00000 0.00000 1.84237 A25 2.02725 0.00000 0.00000 0.00002 0.00002 2.02727 A26 1.89794 0.00000 0.00000 -0.00001 -0.00001 1.89793 A27 1.89934 0.00000 0.00000 0.00001 0.00001 1.89935 A28 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A29 1.89036 0.00000 0.00000 -0.00001 -0.00001 1.89035 A30 1.84025 0.00000 0.00000 -0.00001 -0.00001 1.84024 A31 2.09274 0.00000 0.00000 0.00001 0.00001 2.09275 A32 2.13918 0.00000 0.00000 -0.00003 -0.00003 2.13915 A33 2.04150 0.00000 0.00000 0.00002 0.00002 2.04152 A34 2.13908 0.00000 0.00000 0.00002 0.00002 2.13910 A35 2.09280 0.00000 0.00000 -0.00002 -0.00002 2.09278 A36 2.04156 0.00000 0.00000 -0.00001 -0.00001 2.04155 A37 2.12045 0.00000 0.00000 0.00001 0.00001 2.12046 A38 2.06804 0.00000 0.00000 -0.00001 -0.00001 2.06803 A39 2.07314 0.00000 0.00000 -0.00001 -0.00001 2.07313 A40 2.12047 0.00000 0.00000 0.00000 0.00000 2.12047 A41 2.06802 0.00000 0.00000 0.00001 0.00001 2.06802 A42 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 D1 -1.01958 0.00000 0.00000 -0.00035 -0.00035 -1.01993 D2 3.12573 0.00000 0.00000 -0.00031 -0.00031 3.12541 D3 1.11507 0.00000 0.00000 -0.00033 -0.00033 1.11474 D4 1.12862 0.00000 0.00000 -0.00033 -0.00033 1.12829 D5 -1.00926 0.00000 0.00000 -0.00030 -0.00030 -1.00955 D6 -3.01991 0.00000 0.00000 -0.00031 -0.00031 -3.02022 D7 3.12100 0.00000 0.00000 -0.00033 -0.00033 3.12067 D8 0.98312 0.00000 0.00000 -0.00029 -0.00029 0.98283 D9 -1.02753 0.00000 0.00000 -0.00031 -0.00031 -1.02784 D10 -0.00104 0.00000 0.00000 0.00057 0.00057 -0.00047 D11 2.14810 0.00000 0.00000 0.00058 0.00058 2.14868 D12 -2.13889 0.00000 0.00000 0.00056 0.00056 -2.13833 D13 -2.15018 0.00000 0.00000 0.00056 0.00056 -2.14962 D14 -0.00104 0.00000 0.00000 0.00057 0.00057 -0.00048 D15 1.99515 0.00000 0.00000 0.00056 0.00056 1.99570 D16 2.13683 0.00000 0.00000 0.00056 0.00056 2.13738 D17 -1.99722 0.00000 0.00000 0.00056 0.00056 -1.99666 D18 -0.00103 0.00000 0.00000 0.00055 0.00055 -0.00048 D19 3.01061 0.00000 0.00000 -0.00007 -0.00007 3.01054 D20 -0.60471 0.00000 0.00000 -0.00011 -0.00011 -0.60482 D21 -1.14306 0.00000 0.00000 -0.00010 -0.00010 -1.14316 D22 1.52482 0.00000 0.00000 -0.00015 -0.00015 1.52467 D23 0.87735 0.00000 0.00000 -0.00008 -0.00008 0.87727 D24 -2.73796 0.00000 0.00000 -0.00013 -0.00013 -2.73809 D25 0.30245 0.00000 0.00000 -0.00008 -0.00008 0.30237 D26 -2.68486 0.00000 0.00000 -0.00012 -0.00012 -2.68498 D27 -2.35383 0.00000 0.00000 -0.00005 -0.00005 -2.35388 D28 0.94204 0.00000 0.00000 -0.00008 -0.00008 0.94196 D29 -3.01042 0.00000 0.00000 -0.00006 -0.00006 -3.01048 D30 1.14330 0.00000 0.00000 -0.00006 -0.00006 1.14324 D31 -0.87716 0.00000 0.00000 -0.00005 -0.00005 -0.87721 D32 0.60496 0.00000 0.00000 -0.00006 -0.00006 0.60490 D33 -1.52451 0.00000 0.00000 -0.00006 -0.00006 -1.52457 D34 2.73822 0.00000 0.00000 -0.00005 -0.00005 2.73816 D35 2.68527 0.00000 0.00000 -0.00011 -0.00011 2.68515 D36 -0.30216 0.00000 0.00000 -0.00007 -0.00007 -0.30223 D37 -0.94168 0.00000 0.00000 -0.00012 -0.00012 -0.94180 D38 2.35408 0.00000 0.00000 -0.00007 -0.00007 2.35400 D39 1.02090 0.00000 0.00000 -0.00038 -0.00038 1.02052 D40 -1.12732 0.00000 0.00000 -0.00038 -0.00038 -1.12769 D41 -3.11972 0.00000 0.00000 -0.00036 -0.00036 -3.12008 D42 -3.12448 0.00000 0.00000 -0.00037 -0.00037 -3.12484 D43 1.01049 0.00000 0.00000 -0.00037 -0.00037 1.01012 D44 -0.98191 0.00000 0.00000 -0.00035 -0.00035 -0.98226 D45 -1.11377 0.00000 0.00000 -0.00038 -0.00038 -1.11415 D46 3.02120 0.00000 0.00000 -0.00038 -0.00038 3.02082 D47 1.02880 0.00000 0.00000 -0.00037 -0.00037 1.02843 D48 0.68513 0.00000 0.00000 0.00000 0.00000 0.68512 D49 -2.68089 0.00000 0.00000 0.00003 0.00003 -2.68086 D50 -2.30644 0.00000 0.00000 -0.00004 -0.00004 -2.30648 D51 0.61072 0.00000 0.00000 0.00000 0.00000 0.61072 D52 -0.68513 0.00000 0.00000 0.00002 0.00002 -0.68511 D53 2.68080 0.00000 0.00000 0.00005 0.00005 2.68084 D54 2.30655 0.00000 0.00000 -0.00003 -0.00003 2.30652 D55 -0.61071 0.00000 0.00000 0.00000 0.00000 -0.61071 D56 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D57 -2.91665 0.00000 0.00000 0.00004 0.00004 -2.91662 D58 2.91650 0.00000 0.00000 0.00004 0.00004 2.91654 D59 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-4.693248D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5418 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1083 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1081 -DE/DX = 0.0 ! ! R5 R(2,3) 1.503 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1101 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1099 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3904 -DE/DX = 0.0 ! ! R9 R(3,20) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,5) 1.503 -DE/DX = 0.0 ! ! R11 R(4,11) 1.3904 -DE/DX = 0.0 ! ! R12 R(4,19) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5353 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1101 -DE/DX = 0.0 ! ! R15 R(5,24) 1.1099 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1083 -DE/DX = 0.0 ! ! R17 R(6,23) 1.1081 -DE/DX = 0.0 ! ! R18 R(7,10) 1.0911 -DE/DX = 0.0 ! ! R19 R(10,15) 1.4103 -DE/DX = 0.0 ! ! R20 R(11,14) 1.4103 -DE/DX = 0.0 ! ! R21 R(11,16) 1.0911 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3869 -DE/DX = 0.0 ! ! R23 R(14,17) 1.0903 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1559 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.8454 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.3075 -DE/DX = 0.0 ! ! A4 A(6,1,8) 108.7416 -DE/DX = 0.0 ! ! A5 A(6,1,22) 108.8254 -DE/DX = 0.0 ! ! A6 A(8,1,22) 105.4385 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3962 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.2377 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.5968 -DE/DX = 0.0 ! ! A10 A(3,2,9) 110.0832 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.7383 -DE/DX = 0.0 ! ! A12 A(9,2,21) 105.5593 -DE/DX = 0.0 ! ! A13 A(2,3,10) 121.0218 -DE/DX = 0.0 ! ! A14 A(2,3,20) 115.3723 -DE/DX = 0.0 ! ! A15 A(10,3,20) 117.9181 -DE/DX = 0.0 ! ! A16 A(5,4,11) 121.0291 -DE/DX = 0.0 ! ! A17 A(5,4,19) 115.3703 -DE/DX = 0.0 ! ! A18 A(11,4,19) 117.912 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.3883 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.0833 -DE/DX = 0.0 ! ! A21 A(4,5,24) 109.742 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.2392 -DE/DX = 0.0 ! ! A23 A(6,5,24) 109.5992 -DE/DX = 0.0 ! ! A24 A(12,5,24) 105.5601 -DE/DX = 0.0 ! ! A25 A(1,6,5) 116.1529 -DE/DX = 0.0 ! ! A26 A(1,6,13) 108.7439 -DE/DX = 0.0 ! ! A27 A(1,6,23) 108.8242 -DE/DX = 0.0 ! ! A28 A(5,6,13) 108.8453 -DE/DX = 0.0 ! ! A29 A(5,6,23) 108.3095 -DE/DX = 0.0 ! ! A30 A(13,6,23) 105.4387 -DE/DX = 0.0 ! ! A31 A(3,10,7) 119.9054 -DE/DX = 0.0 ! ! A32 A(3,10,15) 122.5659 -DE/DX = 0.0 ! ! A33 A(7,10,15) 116.9696 -DE/DX = 0.0 ! ! A34 A(4,11,14) 122.5602 -DE/DX = 0.0 ! ! A35 A(4,11,16) 119.9087 -DE/DX = 0.0 ! ! A36 A(14,11,16) 116.9726 -DE/DX = 0.0 ! ! A37 A(11,14,15) 121.4929 -DE/DX = 0.0 ! ! A38 A(11,14,17) 118.49 -DE/DX = 0.0 ! ! A39 A(15,14,17) 118.7821 -DE/DX = 0.0 ! ! A40 A(10,15,14) 121.4939 -DE/DX = 0.0 ! ! A41 A(10,15,18) 118.4886 -DE/DX = 0.0 ! ! A42 A(14,15,18) 118.7815 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.4175 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.0911 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 63.889 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 64.6653 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -57.8261 -DE/DX = 0.0 ! ! D6 D(8,1,2,21) -173.0281 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 178.8203 -DE/DX = 0.0 ! ! D8 D(22,1,2,9) 56.3289 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) -58.8732 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0593 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) 123.0773 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -122.5494 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -123.1963 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -0.0597 -DE/DX = 0.0 ! ! D15 D(8,1,6,23) 114.3136 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 122.4311 -DE/DX = 0.0 ! ! D17 D(22,1,6,13) -114.4323 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) -0.059 -DE/DX = 0.0 ! ! D19 D(1,2,3,10) 172.495 -DE/DX = 0.0 ! ! D20 D(1,2,3,20) -34.647 -DE/DX = 0.0 ! ! D21 D(9,2,3,10) -65.4923 -DE/DX = 0.0 ! ! D22 D(9,2,3,20) 87.3657 -DE/DX = 0.0 ! ! D23 D(21,2,3,10) 50.2685 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) -156.8735 -DE/DX = 0.0 ! ! D25 D(2,3,10,7) 17.3292 -DE/DX = 0.0 ! ! D26 D(2,3,10,15) -153.8312 -DE/DX = 0.0 ! ! D27 D(20,3,10,7) -134.8645 -DE/DX = 0.0 ! ! D28 D(20,3,10,15) 53.9751 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -172.4843 -DE/DX = 0.0 ! ! D30 D(11,4,5,12) 65.5064 -DE/DX = 0.0 ! ! D31 D(11,4,5,24) -50.2575 -DE/DX = 0.0 ! ! D32 D(19,4,5,6) 34.6614 -DE/DX = 0.0 ! ! D33 D(19,4,5,12) -87.3479 -DE/DX = 0.0 ! ! D34 D(19,4,5,24) 156.8882 -DE/DX = 0.0 ! ! D35 D(5,4,11,14) 153.8544 -DE/DX = 0.0 ! ! D36 D(5,4,11,16) -17.3125 -DE/DX = 0.0 ! ! D37 D(19,4,11,14) -53.9545 -DE/DX = 0.0 ! ! D38 D(19,4,11,16) 134.8786 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 58.4932 -DE/DX = 0.0 ! ! D40 D(4,5,6,13) -64.5904 -DE/DX = 0.0 ! ! D41 D(4,5,6,23) -178.7466 -DE/DX = 0.0 ! ! D42 D(12,5,6,1) -179.0195 -DE/DX = 0.0 ! ! D43 D(12,5,6,13) 57.8969 -DE/DX = 0.0 ! ! D44 D(12,5,6,23) -56.2593 -DE/DX = 0.0 ! ! D45 D(24,5,6,1) -63.8144 -DE/DX = 0.0 ! ! D46 D(24,5,6,13) 173.1019 -DE/DX = 0.0 ! ! D47 D(24,5,6,23) 58.9457 -DE/DX = 0.0 ! ! D48 D(3,10,15,14) 39.2549 -DE/DX = 0.0 ! ! D49 D(3,10,15,18) -153.6039 -DE/DX = 0.0 ! ! D50 D(7,10,15,14) -132.1493 -DE/DX = 0.0 ! ! D51 D(7,10,15,18) 34.9919 -DE/DX = 0.0 ! ! D52 D(4,11,14,15) -39.2549 -DE/DX = 0.0 ! ! D53 D(4,11,14,17) 153.5983 -DE/DX = 0.0 ! ! D54 D(16,11,14,15) 132.1556 -DE/DX = 0.0 ! ! D55 D(16,11,14,17) -34.9912 -DE/DX = 0.0 ! ! D56 D(11,14,15,10) -0.0073 -DE/DX = 0.0 ! ! D57 D(11,14,15,18) -167.1119 -DE/DX = 0.0 ! ! D58 D(17,14,15,10) 167.1031 -DE/DX = 0.0 ! ! D59 D(17,14,15,18) -0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276082 1.435240 0.372370 2 6 0 -2.566337 0.853306 -0.222448 3 6 0 -3.786998 1.248805 0.560281 4 6 0 -3.700143 3.336333 0.712206 5 6 0 -2.445957 3.738407 -0.011977 6 6 0 -1.212265 2.971543 0.485151 7 1 0 -5.197865 0.195702 -0.679344 8 1 0 -1.116173 0.997421 1.377888 9 1 0 -2.482890 -0.252843 -0.265388 10 6 0 -5.063365 0.951612 0.095895 11 6 0 -4.944621 3.802048 0.302984 12 1 0 -2.270892 4.828358 0.105193 13 1 0 -1.023956 3.243470 1.542939 14 6 0 -6.139026 3.094456 0.551255 15 6 0 -6.196578 1.712348 0.450913 16 1 0 -5.011345 4.670409 -0.354258 17 1 0 -7.071703 3.655314 0.617056 18 1 0 -7.172830 1.226946 0.440781 19 1 0 -3.570328 3.081441 1.769749 20 1 0 -3.642506 1.336580 1.642691 21 1 0 -2.673064 1.184937 -1.276218 22 1 0 -0.421664 1.085905 -0.240761 23 1 0 -0.327639 3.334732 -0.074779 24 1 0 -2.572987 3.572764 -1.102027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535322 0.000000 3 C 2.524830 1.503030 0.000000 4 C 3.099309 2.885224 2.094850 0.000000 5 C 2.611688 2.895272 2.885132 1.503026 0.000000 6 C 1.541759 2.611730 3.098825 2.524710 1.535322 7 H 4.245343 2.750661 2.153194 3.747418 4.535321 8 H 1.108298 2.164445 2.804457 3.548316 3.348591 9 H 2.170886 1.110123 2.153457 3.914023 3.999458 10 C 3.828035 2.519158 1.390357 2.815157 3.824747 11 C 4.366323 3.824578 2.815198 1.390352 2.519240 12 H 3.546023 3.999459 3.913934 2.153453 1.110121 13 H 2.168755 3.347897 3.546647 2.803697 2.164443 14 C 5.141325 4.287829 2.989740 2.456127 3.790865 15 C 4.928919 3.790781 2.456198 2.989613 4.287929 16 H 4.994648 4.534944 3.747370 2.153220 2.750818 17 H 6.211106 5.371624 4.072321 3.387953 4.669059 18 H 5.900822 4.668968 3.388011 4.072191 5.371755 19 H 3.150590 3.153004 2.206425 1.095545 2.206889 20 H 2.687641 2.206907 1.095533 2.206385 3.152527 21 H 2.175328 1.109864 2.148873 3.104388 2.858338 22 H 1.108148 2.157326 3.463189 4.089131 3.344529 23 H 2.169690 3.345302 4.089199 3.463110 2.157353 24 H 2.902554 2.858173 3.104492 2.148911 1.109858 6 7 8 9 10 6 C 0.000000 7 H 4.994632 0.000000 8 H 2.168726 4.640599 0.000000 9 H 3.546049 2.782740 2.476173 0.000000 10 C 4.366075 1.091093 4.150413 2.870556 0.000000 11 C 3.827977 3.746309 4.866043 4.777584 2.860415 12 H 2.170903 5.535717 4.198715 5.099105 4.777777 13 H 1.108297 5.625740 2.253993 4.197945 4.864502 14 C 4.928737 3.286782 5.505446 5.023808 2.440529 15 C 5.141023 2.138954 5.213532 4.262222 1.410294 16 H 4.245440 4.490376 5.627037 5.535287 3.746305 17 H 5.900675 4.142565 6.565943 6.091766 3.408085 18 H 6.210791 2.493718 6.133021 4.968298 2.155133 19 H 2.687514 4.120003 3.243389 4.054844 3.093076 20 H 3.149457 3.018706 2.562715 2.740756 2.135326 21 H 2.903156 2.776592 3.082750 1.767810 2.765985 22 H 2.169707 4.878207 1.763575 2.457947 4.655830 23 H 1.108147 5.825642 2.862700 4.189526 5.304290 24 H 2.175354 4.298045 3.860658 3.917059 3.808863 11 12 13 14 15 11 C 0.000000 12 H 2.870760 0.000000 13 H 4.149833 2.476657 0.000000 14 C 1.410293 4.262376 5.212445 0.000000 15 C 2.440517 5.023947 5.503896 1.386941 0.000000 16 H 1.091087 2.783187 4.640559 2.138983 3.286823 17 H 2.155145 4.968483 6.132057 1.090311 2.137421 18 H 3.408086 6.091944 6.564280 2.137417 1.090315 19 H 2.135265 2.740620 2.561583 2.843080 3.242057 20 H 3.093356 4.054348 3.240831 3.242525 2.843381 21 H 3.808296 3.917213 3.860669 4.358763 3.959329 22 H 5.303794 4.188709 2.863465 6.111448 5.849826 23 H 4.655923 2.457548 1.763575 5.849946 6.111704 24 H 2.766094 1.767812 3.082820 3.959641 4.359263 16 17 18 19 20 16 H 0.000000 17 H 2.493781 0.000000 18 H 4.142649 2.436858 0.000000 19 H 3.018734 3.730638 4.264191 0.000000 20 H 4.120187 4.264721 3.730923 1.750969 0.000000 21 H 4.297219 5.388439 4.816403 3.698611 3.079422 22 H 5.824665 7.180580 6.786945 4.235375 3.739526 23 H 4.878447 6.787033 7.180891 3.739180 4.234461 24 H 2.776612 4.816691 5.389032 3.079478 3.698360 21 22 23 24 21 H 0.000000 22 H 2.480077 0.000000 23 H 3.400896 2.256903 0.000000 24 H 2.396263 3.399182 2.480622 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382924 -0.770887 0.184593 2 6 0 1.134779 -1.447579 -0.399731 3 6 0 -0.123120 -1.047362 0.319029 4 6 0 -0.123309 1.047487 0.318860 5 6 0 1.134843 1.447693 -0.399455 6 6 0 2.382653 0.770872 0.185436 7 1 0 -1.454089 -2.245398 -0.876577 8 1 0 2.530255 -1.127525 1.223548 9 1 0 1.263083 -2.549502 -0.358758 10 6 0 -1.372490 -1.430266 -0.155892 11 6 0 -1.372591 1.430148 -0.156476 12 1 0 1.263186 2.549604 -0.358370 13 1 0 2.528773 1.126467 1.224918 14 6 0 -2.544922 0.693429 0.111506 15 6 0 -2.544850 -0.693511 0.111860 16 1 0 -1.454136 2.244978 -0.877499 17 1 0 -3.500560 1.218344 0.110992 18 1 0 -3.500443 -1.218514 0.111640 19 1 0 -0.014796 0.875662 1.395391 20 1 0 -0.014217 -0.875308 1.395472 21 1 0 1.046183 -1.198050 -1.477546 22 1 0 3.268196 -1.128007 -0.378213 23 1 0 3.268383 1.128895 -0.376072 24 1 0 1.046681 1.198213 -1.477310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206270 1.1030884 0.8098335 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08394 -1.03304 -0.98735 -0.92727 -0.91116 Alpha occ. eigenvalues -- -0.80662 -0.77944 -0.74956 -0.68096 -0.61561 Alpha occ. eigenvalues -- -0.61319 -0.58490 -0.57491 -0.55758 -0.52651 Alpha occ. eigenvalues -- -0.49299 -0.48038 -0.47994 -0.46901 -0.45010 Alpha occ. eigenvalues -- -0.44968 -0.44613 -0.41568 -0.40514 -0.40440 Alpha occ. eigenvalues -- -0.31309 -0.30660 Alpha virt. eigenvalues -- 0.01557 0.02688 0.09250 0.14462 0.15231 Alpha virt. eigenvalues -- 0.16171 0.16296 0.17401 0.18982 0.19865 Alpha virt. eigenvalues -- 0.19903 0.20634 0.20675 0.21275 0.21467 Alpha virt. eigenvalues -- 0.21666 0.22183 0.22445 0.22972 0.23118 Alpha virt. eigenvalues -- 0.23571 0.23605 0.23756 0.24011 0.24069 Alpha virt. eigenvalues -- 0.24379 0.24941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08394 -1.03304 -0.98735 -0.92727 -0.91116 1 1 C 1S 0.28257 -0.31559 0.15650 0.30654 0.21668 2 1PX -0.06120 0.02309 -0.05942 0.07937 -0.04427 3 1PY 0.03208 -0.04370 -0.09694 0.07776 -0.12777 4 1PZ -0.01555 0.01422 -0.02027 0.01069 -0.02441 5 2 C 1S 0.30187 -0.18975 0.36059 -0.09277 0.27531 6 1PX -0.01637 -0.08013 -0.04591 0.16139 0.09058 7 1PY 0.05637 -0.03858 -0.01452 0.02075 -0.00817 8 1PZ 0.04375 -0.02150 0.03648 -0.00930 0.01584 9 3 C 1S 0.33499 0.06846 0.33399 -0.30600 -0.07531 10 1PX 0.00546 -0.15265 0.00212 0.00167 0.18561 11 1PY 0.01560 0.00984 -0.10349 0.01125 0.01920 12 1PZ -0.03128 -0.00012 -0.06240 0.01478 0.00229 13 4 C 1S 0.33500 0.06849 -0.33400 -0.30594 0.07542 14 1PX 0.00547 -0.15267 -0.00214 0.00157 -0.18564 15 1PY -0.01560 -0.00985 -0.10347 -0.01124 0.01921 16 1PZ -0.03126 -0.00015 0.06238 0.01478 -0.00239 17 5 C 1S 0.30189 -0.18977 -0.36056 -0.09289 -0.27524 18 1PX -0.01638 -0.08012 0.04592 0.16134 -0.09062 19 1PY -0.05638 0.03858 -0.01451 -0.02076 -0.00816 20 1PZ 0.04375 -0.02152 -0.03648 -0.00927 -0.01591 21 6 C 1S 0.28260 -0.31559 -0.15650 0.30640 -0.21678 22 1PX -0.06119 0.02307 0.05941 0.07941 0.04424 23 1PY -0.03207 0.04369 -0.09695 -0.07782 -0.12774 24 1PZ -0.01562 0.01429 0.02025 0.01064 0.02434 25 7 H 1S 0.08472 0.08867 0.12888 -0.03053 -0.15641 26 8 H 1S 0.11724 -0.12950 0.07438 0.13501 0.10333 27 9 H 1S 0.11321 -0.07205 0.16934 -0.04207 0.13275 28 10 C 1S 0.24921 0.27635 0.29560 -0.06686 -0.36702 29 1PX 0.04759 -0.07103 0.07806 -0.19925 0.05941 30 1PY 0.06614 0.08956 0.00045 0.03581 -0.01564 31 1PZ 0.02962 0.02902 0.02017 -0.01833 -0.01943 32 11 C 1S 0.24921 0.27638 -0.29557 -0.06671 0.36708 33 1PX 0.04759 -0.07103 -0.07805 -0.19924 -0.05931 34 1PY -0.06612 -0.08955 0.00044 -0.03584 -0.01562 35 1PZ 0.02967 0.02906 -0.02021 -0.01833 0.01943 36 12 H 1S 0.11321 -0.07206 -0.16932 -0.04212 -0.13272 37 13 H 1S 0.11727 -0.12949 -0.07438 0.13491 -0.10337 38 14 C 1S 0.19886 0.38976 -0.10119 0.33503 0.22425 39 1PX 0.07286 0.07245 -0.05631 -0.06673 0.07794 40 1PY -0.03252 -0.07489 -0.07668 -0.10623 0.16228 41 1PZ -0.01073 -0.02087 0.01087 -0.01229 -0.02215 42 15 C 1S 0.19885 0.38975 0.10120 0.33496 -0.22442 43 1PX 0.07285 0.07244 0.05632 -0.06677 -0.07791 44 1PY 0.03252 0.07489 -0.07668 0.10628 0.16222 45 1PZ -0.01075 -0.02091 -0.01085 -0.01233 0.02209 46 16 H 1S 0.08472 0.08867 -0.12886 -0.03047 0.15644 47 17 H 1S 0.05720 0.13329 -0.04113 0.15687 0.10730 48 18 H 1S 0.05720 0.13329 0.04114 0.15683 -0.10739 49 19 H 1S 0.15569 0.02433 -0.10879 -0.13703 0.01969 50 20 H 1S 0.15569 0.02430 0.10877 -0.13705 -0.01967 51 21 H 1S 0.12951 -0.07744 0.14148 -0.04129 0.10547 52 22 H 1S 0.10720 -0.13272 0.06870 0.15677 0.10702 53 23 H 1S 0.10720 -0.13272 -0.06871 0.15672 -0.10708 54 24 H 1S 0.12951 -0.07745 -0.14145 -0.04132 -0.10542 6 7 8 9 10 O O O O O Eigenvalues -- -0.80662 -0.77944 -0.74956 -0.68096 -0.61561 1 1 C 1S -0.19687 -0.26517 0.01877 -0.26507 -0.03999 2 1PX -0.15634 -0.03798 0.04833 -0.11037 -0.07339 3 1PY -0.12937 0.14405 -0.02806 0.12454 0.02208 4 1PZ -0.10534 0.00703 -0.07545 -0.08995 0.04484 5 2 C 1S 0.33936 0.00171 0.07983 0.24732 0.01987 6 1PX -0.01784 -0.21902 0.04834 -0.07823 -0.06978 7 1PY -0.05755 -0.00428 -0.07857 -0.08747 0.04237 8 1PZ -0.08584 0.01412 -0.13315 -0.18010 0.16685 9 3 C 1S -0.10170 0.28453 -0.19931 -0.16236 0.18631 10 1PX 0.18431 0.00529 -0.11990 0.13388 0.16377 11 1PY -0.04104 -0.07269 -0.14128 0.00611 0.02235 12 1PZ -0.08967 -0.01330 -0.20569 -0.11861 0.20006 13 4 C 1S -0.10156 -0.28448 -0.19954 0.16223 -0.18622 14 1PX 0.18435 -0.00508 -0.11981 -0.13386 -0.16324 15 1PY 0.04109 -0.07276 0.14117 0.00620 0.02256 16 1PZ -0.08962 0.01342 -0.20576 0.11848 -0.20014 17 5 C 1S 0.33940 -0.00162 0.07997 -0.24726 -0.01990 18 1PX -0.01791 0.21897 0.04858 0.07815 0.06952 19 1PY 0.05757 -0.00431 0.07859 -0.08740 0.04234 20 1PZ -0.08583 -0.01394 -0.13320 0.18022 -0.16633 21 6 C 1S -0.19701 0.26508 0.01892 0.26508 0.04000 22 1PX -0.15635 0.03782 0.04837 0.11017 0.07316 23 1PY 0.12935 0.14407 0.02824 0.12462 0.02193 24 1PZ -0.10530 -0.00683 -0.07549 0.09039 -0.04415 25 7 H 1S -0.05538 -0.04758 0.24166 0.02113 -0.24681 26 8 H 1S -0.13529 -0.14364 -0.02779 -0.20934 0.00064 27 9 H 1S 0.18127 -0.01268 0.08437 0.15822 -0.02167 28 10 C 1S -0.17430 -0.06062 0.29944 -0.06366 -0.19809 29 1PX -0.07233 0.27492 -0.04387 -0.14853 -0.10962 30 1PY -0.00730 -0.01128 -0.12403 -0.02256 0.14972 31 1PZ -0.04275 0.03320 -0.12167 -0.07799 0.19019 32 11 C 1S -0.17433 0.06032 0.29945 0.06373 0.19822 33 1PX -0.07221 -0.27495 -0.04409 0.14844 0.10955 34 1PY 0.00729 -0.01138 0.12399 -0.02243 0.15035 35 1PZ -0.04274 -0.03320 -0.12177 0.07792 -0.19062 36 12 H 1S 0.18129 0.01270 0.08446 -0.15814 0.02162 37 13 H 1S -0.13535 0.14359 -0.02780 0.20948 -0.00035 38 14 C 1S 0.17179 0.26077 -0.10788 -0.11936 -0.22120 39 1PX -0.14746 -0.00582 0.13767 0.05902 0.11097 40 1PY -0.10601 0.17956 0.18467 -0.08062 -0.12938 41 1PZ 0.00059 -0.02406 -0.07573 0.01716 -0.03787 42 15 C 1S 0.17189 -0.26057 -0.10809 0.11934 0.22124 43 1PX -0.14747 0.00560 0.13770 -0.05900 -0.11170 44 1PY 0.10593 0.17976 -0.18455 -0.08072 -0.12984 45 1PZ 0.00053 0.02401 -0.07563 -0.01716 0.03783 46 16 H 1S -0.05540 0.04740 0.24169 -0.02101 0.24739 47 17 H 1S 0.12260 0.17162 -0.06753 -0.11237 -0.21404 48 18 H 1S 0.12266 -0.17148 -0.06767 0.11238 0.21464 49 19 H 1S -0.09929 -0.10782 -0.25340 0.12898 -0.20912 50 20 H 1S -0.09934 0.10794 -0.25331 -0.12910 0.20917 51 21 H 1S 0.19576 0.00154 0.10385 0.20601 -0.08408 52 22 H 1S -0.10613 -0.16566 0.06072 -0.17306 -0.07728 53 23 H 1S -0.10626 0.16557 0.06082 0.17300 0.07688 54 24 H 1S 0.19577 -0.00156 0.10394 -0.20605 0.08378 11 12 13 14 15 O O O O O Eigenvalues -- -0.61319 -0.58490 -0.57491 -0.55758 -0.52651 1 1 C 1S 0.00329 -0.03955 -0.00136 0.01323 0.00495 2 1PX 0.05014 0.11632 0.31994 -0.07535 -0.07715 3 1PY 0.04466 -0.30515 0.02082 0.05666 0.00000 4 1PZ -0.25120 0.10203 -0.05849 0.33714 0.16072 5 2 C 1S 0.01162 0.04584 -0.05872 0.01593 -0.00967 6 1PX 0.08223 0.12588 -0.15526 -0.15783 -0.12995 7 1PY 0.09317 -0.36818 -0.11932 0.00433 0.02156 8 1PZ -0.20776 0.06958 -0.11298 0.07010 0.28343 9 3 C 1S -0.02168 -0.04660 0.10573 -0.01799 -0.01182 10 1PX -0.14295 -0.09438 -0.12827 0.02540 0.27563 11 1PY 0.13025 -0.08226 -0.12429 -0.04498 -0.05313 12 1PZ -0.04920 0.15065 -0.13526 -0.27483 -0.03088 13 4 C 1S -0.02215 -0.04678 0.10575 -0.01793 0.01180 14 1PX -0.14345 -0.09451 -0.12837 0.02553 -0.27558 15 1PY -0.13022 0.08228 0.12424 0.04491 -0.05311 16 1PZ -0.04961 0.15048 -0.13523 -0.27489 0.03100 17 5 C 1S 0.01148 0.04585 -0.05875 0.01601 0.00973 18 1PX 0.08269 0.12588 -0.15504 -0.15804 0.13011 19 1PY -0.09303 0.36824 0.11935 -0.00445 0.02162 20 1PZ -0.20803 0.06950 -0.11303 0.06978 -0.28336 21 6 C 1S 0.00352 -0.03956 -0.00131 0.01320 -0.00494 22 1PX 0.05048 0.11633 0.32003 -0.07544 0.07716 23 1PY -0.04426 0.30508 -0.02062 -0.05707 -0.00018 24 1PZ -0.25126 0.10214 -0.05849 0.33693 -0.16074 25 7 H 1S -0.19534 -0.09297 -0.01096 -0.04951 0.26050 26 8 H 1S -0.16221 0.12656 -0.01580 0.20556 0.10297 27 9 H 1S -0.05533 0.28056 0.03716 -0.00710 -0.02177 28 10 C 1S -0.04518 -0.00756 -0.04620 -0.01867 -0.01453 29 1PX 0.03950 -0.02754 0.31231 0.10846 -0.07046 30 1PY 0.26033 0.06858 -0.06549 0.11833 -0.27520 31 1PZ 0.10456 0.13312 0.01547 -0.06591 -0.25607 32 11 C 1S -0.04464 -0.00741 -0.04615 -0.01877 0.01452 33 1PX 0.03981 -0.02754 0.31235 0.10849 0.07026 34 1PY -0.25991 -0.06840 0.06547 -0.11841 -0.27508 35 1PZ 0.10423 0.13296 0.01558 -0.06579 0.25630 36 12 H 1S -0.05528 0.28061 0.03717 -0.00717 0.02184 37 13 H 1S -0.16212 0.12637 -0.01597 0.20549 -0.10314 38 14 C 1S -0.01043 0.00593 0.00979 0.01731 0.03634 39 1PX 0.25890 0.14680 -0.28506 0.12334 0.12594 40 1PY -0.18558 -0.05194 -0.16022 -0.27422 0.00142 41 1PZ 0.02910 0.05341 0.07644 -0.03612 0.04245 42 15 C 1S -0.00981 0.00609 0.00983 0.01722 -0.03634 43 1PX 0.25855 0.14669 -0.28514 0.12341 -0.12586 44 1PY 0.18525 0.05189 0.16020 0.27427 0.00119 45 1PZ 0.02909 0.05342 0.07636 -0.03628 -0.04241 46 16 H 1S -0.19471 -0.09276 -0.01100 -0.04962 -0.26054 47 17 H 1S -0.21328 -0.10121 0.12284 -0.15878 -0.06021 48 18 H 1S -0.21267 -0.10104 0.12291 -0.15891 0.06023 49 19 H 1S -0.04727 0.06476 -0.06952 -0.21362 0.00836 50 20 H 1S -0.04681 0.06491 -0.06959 -0.21362 -0.00824 51 21 H 1S 0.15066 -0.09171 0.03663 -0.03154 -0.17890 52 22 H 1S 0.10508 0.07725 0.19415 -0.17201 -0.10203 53 23 H 1S 0.10527 0.07748 0.19429 -0.17187 0.10189 54 24 H 1S 0.15074 -0.09162 0.03659 -0.03132 0.17890 16 17 18 19 20 O O O O O Eigenvalues -- -0.49299 -0.48038 -0.47994 -0.46901 -0.45010 1 1 C 1S 0.08093 -0.06753 0.02906 -0.01019 0.01253 2 1PX -0.02077 0.28458 -0.18374 -0.28673 -0.05095 3 1PY 0.00386 0.08878 0.09768 -0.00196 0.00942 4 1PZ -0.07787 0.19753 0.16846 -0.06788 0.29172 5 2 C 1S 0.01695 0.00878 0.01518 0.07902 0.02845 6 1PX -0.11838 -0.27509 0.12642 0.18349 -0.15927 7 1PY 0.47187 -0.05526 0.01017 0.17636 -0.03081 8 1PZ -0.11613 -0.24856 -0.18299 0.09971 0.10287 9 3 C 1S 0.07441 0.01677 -0.04358 -0.03349 -0.04077 10 1PX 0.09417 0.14596 -0.26102 0.08331 0.00591 11 1PY 0.05537 0.11373 -0.05154 0.09215 -0.01272 12 1PZ -0.17639 0.02681 0.00148 0.14878 -0.31687 13 4 C 1S -0.07435 0.01683 -0.04364 0.03354 0.03985 14 1PX -0.09379 0.14598 -0.26113 -0.08312 -0.00060 15 1PY 0.05540 -0.11360 0.05172 0.09211 -0.00053 16 1PZ 0.17619 0.02688 0.00148 -0.14873 0.31809 17 5 C 1S -0.01697 0.00870 0.01506 -0.07906 -0.02691 18 1PX 0.11807 -0.27514 0.12626 -0.18328 0.15143 19 1PY 0.47185 0.05544 -0.00928 0.17633 -0.02113 20 1PZ 0.11662 -0.24871 -0.18300 -0.09947 -0.09517 21 6 C 1S -0.08095 -0.06752 0.02901 0.01020 -0.01020 22 1PX 0.02088 0.28479 -0.18332 0.28673 0.05138 23 1PY 0.00395 -0.08890 -0.09794 -0.00173 -0.01512 24 1PZ 0.07786 0.19749 0.16859 0.06760 -0.29774 25 7 H 1S -0.00487 -0.07164 -0.14478 0.03373 -0.17534 26 8 H 1S -0.01652 0.11728 0.09571 -0.08145 0.21117 27 9 H 1S -0.36051 0.01650 0.00478 -0.07516 0.02503 28 10 C 1S -0.02855 -0.05622 0.03208 0.09083 0.02756 29 1PX 0.04548 -0.21878 0.10189 -0.23058 -0.01751 30 1PY 0.03225 0.09914 0.03957 0.06120 0.26537 31 1PZ -0.07328 0.00118 0.27488 -0.01097 0.05776 32 11 C 1S 0.02851 -0.05631 0.03196 -0.09082 -0.02762 33 1PX -0.04564 -0.21861 0.10198 0.23066 0.01286 34 1PY 0.03229 -0.09896 -0.03927 0.06142 0.26760 35 1PZ 0.07289 0.00115 0.27496 0.01059 -0.04938 36 12 H 1S 0.36048 0.01657 0.00537 0.07513 -0.01713 37 13 H 1S 0.01653 0.11715 0.09602 0.08107 -0.22098 38 14 C 1S -0.03068 0.00903 -0.00946 0.05895 -0.04428 39 1PX 0.07816 0.08327 -0.10104 -0.32164 -0.16364 40 1PY -0.01196 0.22643 0.21814 0.02730 -0.00742 41 1PZ 0.01716 -0.07437 0.22310 0.04252 0.02327 42 15 C 1S 0.03070 0.00900 -0.00949 -0.05896 0.04651 43 1PX -0.07798 0.08362 -0.10072 0.32166 0.16998 44 1PY -0.01170 -0.22643 -0.21802 0.02785 -0.00850 45 1PZ -0.01744 -0.07429 0.22315 -0.04283 -0.01574 46 16 H 1S 0.00504 -0.07157 -0.14476 -0.03343 0.17241 47 17 H 1S -0.07430 0.03304 0.14522 0.26709 0.08722 48 18 H 1S 0.07409 0.03278 0.14500 -0.26732 -0.08998 49 19 H 1S 0.06508 0.07002 -0.05160 -0.09600 0.23871 50 20 H 1S -0.06514 0.07001 -0.05162 0.09611 -0.24027 51 21 H 1S 0.16645 0.20022 0.13644 -0.01225 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0.17718 49 19 H 1S -0.11592 -0.03408 0.33070 -0.07101 -0.12597 50 20 H 1S -0.11571 0.03353 0.33094 0.07124 0.12572 51 21 H 1S -0.17034 -0.27499 0.00598 -0.02514 -0.11803 52 22 H 1S 0.14689 -0.13448 -0.02531 -0.18131 0.27281 53 23 H 1S 0.14757 0.13437 -0.02522 0.18119 -0.27295 54 24 H 1S -0.16965 0.27560 0.00683 0.02553 0.11756 46 47 48 49 50 V V V V V Eigenvalues -- 0.22972 0.23118 0.23571 0.23605 0.23756 1 1 C 1S -0.19878 0.08480 0.31305 0.38284 -0.07030 2 1PX -0.10264 -0.01543 0.10314 0.19143 0.00520 3 1PY 0.10286 -0.04099 -0.18901 -0.05558 0.05284 4 1PZ -0.10425 0.01042 0.03555 0.06523 0.02177 5 2 C 1S -0.19805 -0.16822 -0.12483 -0.08852 0.30287 6 1PX 0.04307 0.00747 -0.12482 -0.06055 -0.02785 7 1PY 0.01875 0.05726 0.05207 0.00620 -0.06166 8 1PZ 0.18630 -0.02957 -0.02632 0.03761 -0.13449 9 3 C 1S -0.02469 0.20419 -0.07085 -0.04100 -0.01692 10 1PX 0.08272 0.07814 0.11059 0.00769 -0.02927 11 1PY 0.02896 -0.02951 0.05295 0.01135 0.07105 12 1PZ 0.02260 0.18859 0.09642 -0.03849 0.17637 13 4 C 1S -0.02449 -0.20420 -0.07093 0.04089 -0.01697 14 1PX 0.08264 -0.07797 0.11061 -0.00751 -0.02937 15 1PY -0.02897 -0.02955 -0.05292 0.01124 -0.07101 16 1PZ 0.02295 -0.18865 0.09629 0.03876 0.17629 17 5 C 1S -0.19800 0.16795 -0.12518 0.08824 0.30284 18 1PX 0.04293 -0.00740 -0.12490 0.06028 -0.02780 19 1PY -0.01869 0.05726 -0.05215 0.00608 0.06164 20 1PZ 0.18642 0.02983 -0.02628 -0.03761 -0.13445 21 6 C 1S -0.19860 -0.08504 0.31383 -0.38214 -0.07028 22 1PX -0.10221 0.01531 0.10340 -0.19112 0.00521 23 1PY -0.10286 -0.04111 0.18913 -0.05515 -0.05281 24 1PZ -0.10486 -0.01055 0.03599 -0.06536 0.02175 25 7 H 1S -0.24164 0.20464 -0.17660 -0.10889 -0.05977 26 8 H 1S 0.23140 -0.06886 -0.26573 -0.32732 0.04510 27 9 H 1S 0.11960 0.15279 0.13865 0.07262 -0.21608 28 10 C 1S 0.15264 -0.05186 0.16753 0.04488 0.00162 29 1PX 0.08380 -0.07904 0.11656 0.01284 0.15853 30 1PY -0.10857 0.19974 -0.04806 -0.07745 -0.06128 31 1PZ -0.09994 0.07404 -0.05512 -0.04126 -0.07070 32 11 C 1S 0.15241 0.05193 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51 21 H 1S 0.85219 52 22 H 1S 0.87425 53 23 H 1S 0.87425 54 24 H 1S 0.85219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.248834 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283062 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.068311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068362 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.283049 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 9 H 0.000000 0.000000 0.862040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.222096 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862041 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.860520 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853421 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853413 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.852190 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.874247 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.874251 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852187 Mulliken charges: 1 1 C -0.248834 2 C -0.283062 3 C -0.068311 4 C -0.068362 5 C -0.283049 6 C -0.248826 7 H 0.148139 8 H 0.127686 9 H 0.137960 10 C -0.222096 11 C -0.222049 12 H 0.137959 13 H 0.127691 14 C -0.151143 15 C -0.151100 16 H 0.148137 17 H 0.139487 18 H 0.139480 19 H 0.146579 20 H 0.146587 21 H 0.147810 22 H 0.125753 23 H 0.125749 24 H 0.147813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004605 2 C 0.002709 3 C 0.078275 4 C 0.078217 5 C 0.002724 6 C 0.004614 10 C -0.073957 11 C -0.073912 14 C -0.011657 15 C -0.011619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4670 Y= -0.0001 Z= -0.2460 Tot= 1.4875 N-N= 3.027443452293D+02 E-N=-5.374223755218D+02 KE=-3.480163399021D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083939 -1.135151 2 O -1.033039 -1.070460 3 O -0.987346 -1.033619 4 O -0.927266 -0.961019 5 O -0.911164 -0.946859 6 O -0.806624 -0.843845 7 O -0.779444 -0.801229 8 O -0.749562 -0.788412 9 O -0.680963 -0.729050 10 O -0.615608 -0.661450 11 O -0.613188 -0.631593 12 O -0.584899 -0.603839 13 O -0.574910 -0.560862 14 O -0.557581 -0.578011 15 O -0.526508 -0.541530 16 O -0.492993 -0.535022 17 O -0.480375 -0.480786 18 O -0.479945 -0.498543 19 O -0.469013 -0.487930 20 O -0.450096 -0.489721 21 O -0.449678 -0.465425 22 O -0.446127 -0.477867 23 O -0.415676 -0.429404 24 O -0.405142 -0.460390 25 O -0.404403 -0.434216 26 O -0.313088 -0.385693 27 O -0.306601 -0.368889 28 V 0.015572 -0.296993 29 V 0.026877 -0.285048 30 V 0.092503 -0.257399 31 V 0.144622 -0.210986 32 V 0.152311 -0.202300 33 V 0.161713 -0.199408 34 V 0.162957 -0.221617 35 V 0.174011 -0.225868 36 V 0.189816 -0.209879 37 V 0.198654 -0.179651 38 V 0.199029 -0.254379 39 V 0.206341 -0.175943 40 V 0.206751 -0.260212 41 V 0.212753 -0.209807 42 V 0.214669 -0.241400 43 V 0.216661 -0.262156 44 V 0.221834 -0.250560 45 V 0.224455 -0.244626 46 V 0.229724 -0.255499 47 V 0.231181 -0.244398 48 V 0.235713 -0.243595 49 V 0.236048 -0.260529 50 V 0.237558 -0.243618 51 V 0.240115 -0.240795 52 V 0.240692 -0.244107 53 V 0.243792 -0.212872 54 V 0.249407 -0.233963 Total kinetic energy from orbitals=-3.480163399021D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C10H14|JHT114|06-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.2760815737,1 .435239682,0.3723696596|C,-2.5663365144,0.8533059773,-0.2224483932|C,- 3.7869977658,1.2488054594,0.5602812918|C,-3.7001429568,3.3363327186,0. 7122057923|C,-2.4459573307,3.7384074019,-0.0119765573|C,-1.2122650285, 2.9715430744,0.4851505196|H,-5.1978645228,0.195701971,-0.6793441436|H, -1.1161730468,0.9974206086,1.3778883066|H,-2.4828895011,-0.2528430956, -0.265388292|C,-5.0633647887,0.9516115714,0.0958947488|C,-4.944621414, 3.8020478288,0.3029837432|H,-2.2708919356,4.8283576345,0.1051929061|H, -1.0239563941,3.2434704934,1.5429393964|C,-6.139026076,3.094455904,0.5 512550425|C,-6.1965775172,1.7123475587,0.4509128796|H,-5.0113453286,4. 6704094247,-0.3542582078|H,-7.0717034025,3.6553144433,0.6170558595|H,- 7.1728296037,1.2269455066,0.4407806146|H,-3.5703281312,3.0814412146,1. 7697486563|H,-3.6425064338,1.3365799792,1.6426909296|H,-2.6730640314,1 .1849365467,-1.2762175836|H,-0.4216642127,1.0859048827,-0.2407605969|H ,-0.3276389882,3.3347317316,-0.0747785036|H,-2.5729872217,3.572763762, -1.1020270683||Version=EM64W-G09RevD.01|State=1-A|HF=0.0871624|RMSD=9. 468e-009|RMSF=2.116e-006|Dipole=0.5739045,-0.0157038,-0.1135284|PG=C01 [X(C10H14)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:23:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2760815737,1.435239682,0.3723696596 C,0,-2.5663365144,0.8533059773,-0.2224483932 C,0,-3.7869977658,1.2488054594,0.5602812918 C,0,-3.7001429568,3.3363327186,0.7122057923 C,0,-2.4459573307,3.7384074019,-0.0119765573 C,0,-1.2122650285,2.9715430744,0.4851505196 H,0,-5.1978645228,0.195701971,-0.6793441436 H,0,-1.1161730468,0.9974206086,1.3778883066 H,0,-2.4828895011,-0.2528430956,-0.265388292 C,0,-5.0633647887,0.9516115714,0.0958947488 C,0,-4.944621414,3.8020478288,0.3029837432 H,0,-2.2708919356,4.8283576345,0.1051929061 H,0,-1.0239563941,3.2434704934,1.5429393964 C,0,-6.139026076,3.094455904,0.5512550425 C,0,-6.1965775172,1.7123475587,0.4509128796 H,0,-5.0113453286,4.6704094247,-0.3542582078 H,0,-7.0717034025,3.6553144433,0.6170558595 H,0,-7.1728296037,1.2269455066,0.4407806146 H,0,-3.5703281312,3.0814412146,1.7697486563 H,0,-3.6425064338,1.3365799792,1.6426909296 H,0,-2.6730640314,1.1849365467,-1.2762175836 H,0,-0.4216642127,1.0859048827,-0.2407605969 H,0,-0.3276389882,3.3347317316,-0.0747785036 H,0,-2.5729872217,3.572763762,-1.1020270683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5418 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1083 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1081 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.503 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1101 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1099 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3904 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.503 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.3904 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5353 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(5,24) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1083 calculate D2E/DX2 analytically ! ! R17 R(6,23) 1.1081 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.0911 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.4103 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.4103 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3869 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.0903 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1559 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.8454 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.3075 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 108.7416 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 108.8254 calculate D2E/DX2 analytically ! ! A6 A(8,1,22) 105.4385 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3962 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.2377 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.5968 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 110.0832 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.7383 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 105.5593 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 121.0218 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 115.3723 calculate D2E/DX2 analytically ! ! A15 A(10,3,20) 117.9181 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 121.0291 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 115.3703 calculate D2E/DX2 analytically ! ! A18 A(11,4,19) 117.912 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.3883 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.0833 calculate D2E/DX2 analytically ! ! A21 A(4,5,24) 109.742 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 109.2392 calculate D2E/DX2 analytically ! ! A23 A(6,5,24) 109.5992 calculate D2E/DX2 analytically ! ! A24 A(12,5,24) 105.5601 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 116.1529 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 108.7439 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 108.8242 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 108.8453 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 108.3095 calculate D2E/DX2 analytically ! ! A30 A(13,6,23) 105.4387 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 119.9054 calculate D2E/DX2 analytically ! ! A32 A(3,10,15) 122.5659 calculate D2E/DX2 analytically ! ! A33 A(7,10,15) 116.9696 calculate D2E/DX2 analytically ! ! A34 A(4,11,14) 122.5602 calculate D2E/DX2 analytically ! ! A35 A(4,11,16) 119.9087 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 116.9726 calculate D2E/DX2 analytically ! ! A37 A(11,14,15) 121.4929 calculate D2E/DX2 analytically ! ! A38 A(11,14,17) 118.49 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 118.7821 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 121.4939 calculate D2E/DX2 analytically ! ! A41 A(10,15,18) 118.4886 calculate D2E/DX2 analytically ! ! A42 A(14,15,18) 118.7815 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.4175 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.0911 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 63.889 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 64.6653 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -57.8261 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,21) -173.0281 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 178.8203 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,9) 56.3289 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) -58.8732 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0593 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) 123.0773 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -122.5494 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -123.1963 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) -0.0597 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,23) 114.3136 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 122.4311 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,13) -114.4323 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) -0.059 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,10) 172.495 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,20) -34.647 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,10) -65.4923 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,20) 87.3657 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,10) 50.2685 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) -156.8735 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,7) 17.3292 calculate D2E/DX2 analytically ! ! D26 D(2,3,10,15) -153.8312 calculate D2E/DX2 analytically ! ! D27 D(20,3,10,7) -134.8645 calculate D2E/DX2 analytically ! ! D28 D(20,3,10,15) 53.9751 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -172.4843 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,12) 65.5064 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,24) -50.2575 calculate D2E/DX2 analytically ! ! D32 D(19,4,5,6) 34.6614 calculate D2E/DX2 analytically ! ! D33 D(19,4,5,12) -87.3479 calculate D2E/DX2 analytically ! ! D34 D(19,4,5,24) 156.8882 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,14) 153.8544 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,16) -17.3125 calculate D2E/DX2 analytically ! ! D37 D(19,4,11,14) -53.9545 calculate D2E/DX2 analytically ! ! D38 D(19,4,11,16) 134.8786 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 58.4932 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,13) -64.5904 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,23) -178.7466 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,1) -179.0195 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,13) 57.8969 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,23) -56.2593 calculate D2E/DX2 analytically ! ! D45 D(24,5,6,1) -63.8144 calculate D2E/DX2 analytically ! ! D46 D(24,5,6,13) 173.1019 calculate D2E/DX2 analytically ! ! D47 D(24,5,6,23) 58.9457 calculate D2E/DX2 analytically ! ! D48 D(3,10,15,14) 39.2549 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,18) -153.6039 calculate D2E/DX2 analytically ! ! D50 D(7,10,15,14) -132.1493 calculate D2E/DX2 analytically ! ! D51 D(7,10,15,18) 34.9919 calculate D2E/DX2 analytically ! ! D52 D(4,11,14,15) -39.2549 calculate D2E/DX2 analytically ! ! D53 D(4,11,14,17) 153.5983 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,15) 132.1556 calculate D2E/DX2 analytically ! ! D55 D(16,11,14,17) -34.9912 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,10) -0.0073 calculate D2E/DX2 analytically ! ! D57 D(11,14,15,18) -167.1119 calculate D2E/DX2 analytically ! ! D58 D(17,14,15,10) 167.1031 calculate D2E/DX2 analytically ! ! D59 D(17,14,15,18) -0.0016 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 -1.276082 1.435240 0.372370 2 6 0 -2.566337 0.853306 -0.222448 3 6 0 -3.786998 1.248805 0.560281 4 6 0 -3.700143 3.336333 0.712206 5 6 0 -2.445957 3.738407 -0.011977 6 6 0 -1.212265 2.971543 0.485151 7 1 0 -5.197865 0.195702 -0.679344 8 1 0 -1.116173 0.997421 1.377888 9 1 0 -2.482890 -0.252843 -0.265388 10 6 0 -5.063365 0.951612 0.095895 11 6 0 -4.944621 3.802048 0.302984 12 1 0 -2.270892 4.828358 0.105193 13 1 0 -1.023956 3.243470 1.542939 14 6 0 -6.139026 3.094456 0.551255 15 6 0 -6.196578 1.712348 0.450913 16 1 0 -5.011345 4.670409 -0.354258 17 1 0 -7.071703 3.655314 0.617056 18 1 0 -7.172830 1.226946 0.440781 19 1 0 -3.570328 3.081441 1.769749 20 1 0 -3.642506 1.336580 1.642691 21 1 0 -2.673064 1.184937 -1.276218 22 1 0 -0.421664 1.085905 -0.240761 23 1 0 -0.327639 3.334732 -0.074779 24 1 0 -2.572987 3.572764 -1.102027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535322 0.000000 3 C 2.524830 1.503030 0.000000 4 C 3.099309 2.885224 2.094850 0.000000 5 C 2.611688 2.895272 2.885132 1.503026 0.000000 6 C 1.541759 2.611730 3.098825 2.524710 1.535322 7 H 4.245343 2.750661 2.153194 3.747418 4.535321 8 H 1.108298 2.164445 2.804457 3.548316 3.348591 9 H 2.170886 1.110123 2.153457 3.914023 3.999458 10 C 3.828035 2.519158 1.390357 2.815157 3.824747 11 C 4.366323 3.824578 2.815198 1.390352 2.519240 12 H 3.546023 3.999459 3.913934 2.153453 1.110121 13 H 2.168755 3.347897 3.546647 2.803697 2.164443 14 C 5.141325 4.287829 2.989740 2.456127 3.790865 15 C 4.928919 3.790781 2.456198 2.989613 4.287929 16 H 4.994648 4.534944 3.747370 2.153220 2.750818 17 H 6.211106 5.371624 4.072321 3.387953 4.669059 18 H 5.900822 4.668968 3.388011 4.072191 5.371755 19 H 3.150590 3.153004 2.206425 1.095545 2.206889 20 H 2.687641 2.206907 1.095533 2.206385 3.152527 21 H 2.175328 1.109864 2.148873 3.104388 2.858338 22 H 1.108148 2.157326 3.463189 4.089131 3.344529 23 H 2.169690 3.345302 4.089199 3.463110 2.157353 24 H 2.902554 2.858173 3.104492 2.148911 1.109858 6 7 8 9 10 6 C 0.000000 7 H 4.994632 0.000000 8 H 2.168726 4.640599 0.000000 9 H 3.546049 2.782740 2.476173 0.000000 10 C 4.366075 1.091093 4.150413 2.870556 0.000000 11 C 3.827977 3.746309 4.866043 4.777584 2.860415 12 H 2.170903 5.535717 4.198715 5.099105 4.777777 13 H 1.108297 5.625740 2.253993 4.197945 4.864502 14 C 4.928737 3.286782 5.505446 5.023808 2.440529 15 C 5.141023 2.138954 5.213532 4.262222 1.410294 16 H 4.245440 4.490376 5.627037 5.535287 3.746305 17 H 5.900675 4.142565 6.565943 6.091766 3.408085 18 H 6.210791 2.493718 6.133021 4.968298 2.155133 19 H 2.687514 4.120003 3.243389 4.054844 3.093076 20 H 3.149457 3.018706 2.562715 2.740756 2.135326 21 H 2.903156 2.776592 3.082750 1.767810 2.765985 22 H 2.169707 4.878207 1.763575 2.457947 4.655830 23 H 1.108147 5.825642 2.862700 4.189526 5.304290 24 H 2.175354 4.298045 3.860658 3.917059 3.808863 11 12 13 14 15 11 C 0.000000 12 H 2.870760 0.000000 13 H 4.149833 2.476657 0.000000 14 C 1.410293 4.262376 5.212445 0.000000 15 C 2.440517 5.023947 5.503896 1.386941 0.000000 16 H 1.091087 2.783187 4.640559 2.138983 3.286823 17 H 2.155145 4.968483 6.132057 1.090311 2.137421 18 H 3.408086 6.091944 6.564280 2.137417 1.090315 19 H 2.135265 2.740620 2.561583 2.843080 3.242057 20 H 3.093356 4.054348 3.240831 3.242525 2.843381 21 H 3.808296 3.917213 3.860669 4.358763 3.959329 22 H 5.303794 4.188709 2.863465 6.111448 5.849826 23 H 4.655923 2.457548 1.763575 5.849946 6.111704 24 H 2.766094 1.767812 3.082820 3.959641 4.359263 16 17 18 19 20 16 H 0.000000 17 H 2.493781 0.000000 18 H 4.142649 2.436858 0.000000 19 H 3.018734 3.730638 4.264191 0.000000 20 H 4.120187 4.264721 3.730923 1.750969 0.000000 21 H 4.297219 5.388439 4.816403 3.698611 3.079422 22 H 5.824665 7.180580 6.786945 4.235375 3.739526 23 H 4.878447 6.787033 7.180891 3.739180 4.234461 24 H 2.776612 4.816691 5.389032 3.079478 3.698360 21 22 23 24 21 H 0.000000 22 H 2.480077 0.000000 23 H 3.400896 2.256903 0.000000 24 H 2.396263 3.399182 2.480622 0.000000 Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382924 -0.770887 0.184593 2 6 0 1.134779 -1.447579 -0.399731 3 6 0 -0.123120 -1.047362 0.319029 4 6 0 -0.123309 1.047487 0.318860 5 6 0 1.134843 1.447693 -0.399455 6 6 0 2.382653 0.770872 0.185436 7 1 0 -1.454089 -2.245398 -0.876577 8 1 0 2.530255 -1.127525 1.223548 9 1 0 1.263083 -2.549502 -0.358758 10 6 0 -1.372490 -1.430266 -0.155892 11 6 0 -1.372591 1.430148 -0.156476 12 1 0 1.263186 2.549604 -0.358370 13 1 0 2.528773 1.126467 1.224918 14 6 0 -2.544922 0.693429 0.111506 15 6 0 -2.544850 -0.693511 0.111860 16 1 0 -1.454136 2.244978 -0.877499 17 1 0 -3.500560 1.218344 0.110992 18 1 0 -3.500443 -1.218514 0.111640 19 1 0 -0.014796 0.875662 1.395391 20 1 0 -0.014217 -0.875308 1.395472 21 1 0 1.046183 -1.198050 -1.477546 22 1 0 3.268196 -1.128007 -0.378213 23 1 0 3.268383 1.128895 -0.376072 24 1 0 1.046681 1.198213 -1.477310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206270 1.1030884 0.8098335 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.503074049732 -1.456764880935 0.348830757446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.144421972619 -2.735528722528 -0.755381409734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.232663001984 -1.979227524937 0.602877152760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.233020162636 1.979464490052 0.602557859484 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.144542198293 2.735742352024 -0.754859765146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.502561136022 1.456736527380 0.350423467079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.747830004641 -4.243188022306 -1.656490660929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.781489299832 -2.130714066254 2.312170313419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.386881645350 -4.817859673999 -0.677953607255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -2.593630498504 -2.702811886900 -0.294594020572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.593821615565 2.702588552595 -0.295696956993 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.387075140943 4.818052723328 -0.677221823138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 4.778687765805 2.128714293600 2.314759840777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 38 - 41 -4.809204862814 1.310391834515 0.210716259447 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 42 - 45 -4.809070101489 -1.310545951857 0.211384776617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -2.747918152839 4.242392766827 -1.658233606097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -6.615098973560 2.302335675895 0.209745028121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -6.614879004614 -2.302657722831 0.210968692854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -0.027960088205 1.654761110210 2.636906921207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.026866064154 -1.654091481101 2.637060102290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 51 - 51 1.976999136912 -2.263987143099 -2.792156464698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 52 - 52 6.175995460664 -2.131624110021 -0.714719889943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.176348274227 2.133303305272 -0.710672676829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 1.977940882238 2.264293608025 -2.791710892102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7443452293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871624207044E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 75 RMS=2.67D-01 Max=4.78D+00 NDo= 75 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=4.63D-02 Max=2.33D-01 NDo= 75 LinEq1: Iter= 2 NonCon= 75 RMS=6.98D-03 Max=6.51D-02 NDo= 75 LinEq1: Iter= 3 NonCon= 75 RMS=1.14D-03 Max=1.78D-02 NDo= 75 LinEq1: Iter= 4 NonCon= 75 RMS=2.55D-04 Max=3.14D-03 NDo= 75 LinEq1: Iter= 5 NonCon= 75 RMS=3.32D-05 Max=3.12D-04 NDo= 75 LinEq1: Iter= 6 NonCon= 75 RMS=5.15D-06 Max=4.52D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 75 RMS=7.06D-07 Max=4.20D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 31 RMS=1.02D-07 Max=7.11D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 2 RMS=1.43D-08 Max=7.99D-08 NDo= 75 LinEq1: Iter= 10 NonCon= 0 RMS=2.84D-09 Max=2.84D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.72 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08394 -1.03304 -0.98735 -0.92727 -0.91116 Alpha occ. eigenvalues -- -0.80662 -0.77944 -0.74956 -0.68096 -0.61561 Alpha occ. eigenvalues -- -0.61319 -0.58490 -0.57491 -0.55758 -0.52651 Alpha occ. eigenvalues -- -0.49299 -0.48038 -0.47994 -0.46901 -0.45010 Alpha occ. eigenvalues -- -0.44968 -0.44613 -0.41568 -0.40514 -0.40440 Alpha occ. eigenvalues -- -0.31309 -0.30660 Alpha virt. eigenvalues -- 0.01557 0.02688 0.09250 0.14462 0.15231 Alpha virt. eigenvalues -- 0.16171 0.16296 0.17401 0.18982 0.19865 Alpha virt. eigenvalues -- 0.19903 0.20634 0.20675 0.21275 0.21467 Alpha virt. eigenvalues -- 0.21666 0.22183 0.22445 0.22972 0.23118 Alpha virt. eigenvalues -- 0.23571 0.23605 0.23756 0.24011 0.24069 Alpha virt. eigenvalues -- 0.24379 0.24941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08394 -1.03304 -0.98735 -0.92727 -0.91116 1 1 C 1S 0.28257 -0.31559 0.15650 0.30654 0.21668 2 1PX -0.06120 0.02309 -0.05942 0.07937 -0.04427 3 1PY 0.03208 -0.04370 -0.09694 0.07776 -0.12777 4 1PZ -0.01555 0.01422 -0.02027 0.01069 -0.02441 5 2 C 1S 0.30187 -0.18975 0.36059 -0.09277 0.27531 6 1PX -0.01637 -0.08013 -0.04591 0.16139 0.09058 7 1PY 0.05637 -0.03858 -0.01452 0.02075 -0.00817 8 1PZ 0.04375 -0.02150 0.03648 -0.00930 0.01584 9 3 C 1S 0.33499 0.06846 0.33399 -0.30600 -0.07531 10 1PX 0.00546 -0.15265 0.00212 0.00167 0.18561 11 1PY 0.01560 0.00984 -0.10349 0.01125 0.01920 12 1PZ -0.03128 -0.00012 -0.06240 0.01478 0.00229 13 4 C 1S 0.33500 0.06849 -0.33400 -0.30594 0.07542 14 1PX 0.00547 -0.15267 -0.00214 0.00157 -0.18564 15 1PY -0.01560 -0.00985 -0.10347 -0.01124 0.01921 16 1PZ -0.03126 -0.00015 0.06238 0.01478 -0.00239 17 5 C 1S 0.30189 -0.18977 -0.36056 -0.09289 -0.27524 18 1PX -0.01638 -0.08012 0.04592 0.16134 -0.09062 19 1PY -0.05638 0.03858 -0.01451 -0.02076 -0.00816 20 1PZ 0.04375 -0.02152 -0.03648 -0.00927 -0.01591 21 6 C 1S 0.28260 -0.31559 -0.15650 0.30640 -0.21678 22 1PX -0.06119 0.02307 0.05941 0.07941 0.04424 23 1PY -0.03207 0.04369 -0.09695 -0.07782 -0.12774 24 1PZ -0.01562 0.01429 0.02025 0.01064 0.02434 25 7 H 1S 0.08472 0.08867 0.12888 -0.03053 -0.15641 26 8 H 1S 0.11724 -0.12950 0.07438 0.13501 0.10333 27 9 H 1S 0.11321 -0.07205 0.16934 -0.04207 0.13275 28 10 C 1S 0.24921 0.27635 0.29560 -0.06686 -0.36702 29 1PX 0.04759 -0.07103 0.07806 -0.19925 0.05941 30 1PY 0.06614 0.08956 0.00045 0.03581 -0.01564 31 1PZ 0.02962 0.02902 0.02017 -0.01833 -0.01943 32 11 C 1S 0.24921 0.27638 -0.29557 -0.06671 0.36708 33 1PX 0.04759 -0.07103 -0.07805 -0.19924 -0.05931 34 1PY -0.06612 -0.08955 0.00044 -0.03584 -0.01562 35 1PZ 0.02967 0.02906 -0.02021 -0.01833 0.01943 36 12 H 1S 0.11321 -0.07206 -0.16932 -0.04212 -0.13272 37 13 H 1S 0.11727 -0.12949 -0.07438 0.13491 -0.10337 38 14 C 1S 0.19886 0.38976 -0.10119 0.33503 0.22425 39 1PX 0.07286 0.07245 -0.05631 -0.06673 0.07794 40 1PY -0.03252 -0.07489 -0.07668 -0.10623 0.16228 41 1PZ -0.01073 -0.02087 0.01087 -0.01229 -0.02215 42 15 C 1S 0.19885 0.38975 0.10120 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-0.01799 -0.01182 10 1PX -0.14295 -0.09438 -0.12827 0.02540 0.27563 11 1PY 0.13025 -0.08226 -0.12429 -0.04498 -0.05313 12 1PZ -0.04920 0.15065 -0.13526 -0.27483 -0.03088 13 4 C 1S -0.02215 -0.04678 0.10575 -0.01793 0.01180 14 1PX -0.14345 -0.09451 -0.12837 0.02553 -0.27558 15 1PY -0.13022 0.08228 0.12424 0.04491 -0.05311 16 1PZ -0.04961 0.15048 -0.13523 -0.27489 0.03100 17 5 C 1S 0.01148 0.04585 -0.05875 0.01601 0.00973 18 1PX 0.08269 0.12588 -0.15504 -0.15804 0.13011 19 1PY -0.09303 0.36824 0.11935 -0.00445 0.02162 20 1PZ -0.20803 0.06950 -0.11303 0.06978 -0.28336 21 6 C 1S 0.00352 -0.03956 -0.00131 0.01320 -0.00494 22 1PX 0.05048 0.11633 0.32003 -0.07544 0.07716 23 1PY -0.04426 0.30508 -0.02062 -0.05707 -0.00018 24 1PZ -0.25126 0.10214 -0.05849 0.33693 -0.16074 25 7 H 1S -0.19534 -0.09297 -0.01096 -0.04951 0.26050 26 8 H 1S -0.16221 0.12656 -0.01580 0.20556 0.10297 27 9 H 1S -0.05533 0.28056 0.03716 -0.00710 -0.02177 28 10 C 1S -0.04518 -0.00756 -0.04620 -0.01867 -0.01453 29 1PX 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-0.05798 52 22 H 1S 0.05896 0.04182 -0.19073 -0.15654 -0.14761 53 23 H 1S -0.05879 0.04214 -0.19059 0.15687 0.14497 54 24 H 1S -0.16673 0.20019 0.13630 0.01200 0.05126 21 22 23 24 25 O O O O O Eigenvalues -- -0.44968 -0.44613 -0.41568 -0.40514 -0.40440 1 1 C 1S 0.04158 0.00072 0.02063 0.00281 -0.03122 2 1PX 0.00890 0.04010 -0.33747 0.09993 0.06124 3 1PY 0.45957 -0.19021 -0.03707 -0.01295 -0.20069 4 1PZ -0.11336 -0.10364 -0.05849 -0.35562 0.02382 5 2 C 1S 0.02589 0.02634 0.03310 0.01369 0.01566 6 1PX -0.14202 -0.09204 0.29781 -0.05768 -0.10258 7 1PY -0.18120 0.08465 0.06301 -0.03196 0.20995 8 1PZ 0.12606 0.25290 0.14801 0.29169 -0.02934 9 3 C 1S -0.01862 0.07191 -0.03693 0.02574 -0.03034 10 1PX 0.09827 0.07102 -0.21958 0.10361 0.14160 11 1PY -0.22406 -0.02111 -0.03473 -0.04069 -0.17846 12 1PZ 0.03932 -0.26486 -0.10955 -0.19435 0.04075 13 4 C 1S -0.02076 0.07184 0.03698 -0.02596 -0.03017 14 1PX 0.09854 0.07100 0.21969 -0.10255 0.14226 15 1PY 0.22450 0.02111 -0.03462 -0.03924 0.17879 16 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0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.08090 32 11 C 1S 0.00000 1.10486 33 1PX 0.00000 0.00000 0.98170 34 1PY 0.00000 0.00000 0.00000 1.05461 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.08088 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.86204 37 13 H 1S 0.00000 0.87231 38 14 C 1S 0.00000 0.00000 1.10203 39 1PX 0.00000 0.00000 0.00000 1.03814 40 1PY 0.00000 0.00000 0.00000 0.00000 0.98464 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.02633 42 15 C 1S 0.00000 1.10203 43 1PX 0.00000 0.00000 1.03813 44 1PY 0.00000 0.00000 0.00000 0.98464 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.02630 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16 H 1S 0.85186 47 17 H 1S 0.00000 0.86051 48 18 H 1S 0.00000 0.00000 0.86052 49 19 H 1S 0.00000 0.00000 0.00000 0.85342 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85341 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 21 H 1S 0.85219 52 22 H 1S 0.00000 0.87425 53 23 H 1S 0.00000 0.00000 0.87425 54 24 H 1S 0.00000 0.00000 0.00000 0.85219 Gross orbital populations: 1 1 1 C 1S 1.08690 2 1PX 1.04317 3 1PY 0.99440 4 1PZ 1.12437 5 2 C 1S 1.08463 6 1PX 0.99159 7 1PY 1.09834 8 1PZ 1.10849 9 3 C 1S 1.12380 10 1PX 0.95013 11 1PY 0.94065 12 1PZ 1.05374 13 4 C 1S 1.12380 14 1PX 0.95012 15 1PY 0.94067 16 1PZ 1.05377 17 5 C 1S 1.08463 18 1PX 0.99159 19 1PY 1.09833 20 1PZ 1.10850 21 6 C 1S 1.08690 22 1PX 1.04323 23 1PY 0.99438 24 1PZ 1.12432 25 7 H 1S 0.85186 26 8 H 1S 0.87231 27 9 H 1S 0.86204 28 10 C 1S 1.10486 29 1PX 0.98171 30 1PY 1.05463 31 1PZ 1.08090 32 11 C 1S 1.10486 33 1PX 0.98170 34 1PY 1.05461 35 1PZ 1.08088 36 12 H 1S 0.86204 37 13 H 1S 0.87231 38 14 C 1S 1.10203 39 1PX 1.03814 40 1PY 0.98464 41 1PZ 1.02633 42 15 C 1S 1.10203 43 1PX 1.03813 44 1PY 0.98464 45 1PZ 1.02630 46 16 H 1S 0.85186 47 17 H 1S 0.86051 48 18 H 1S 0.86052 49 19 H 1S 0.85342 50 20 H 1S 0.85341 51 21 H 1S 0.85219 52 22 H 1S 0.87425 53 23 H 1S 0.87425 54 24 H 1S 0.85219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.248834 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283062 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.068311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068362 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.283049 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872314 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.222096 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862041 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.872309 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151143 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151100 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860513 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860520 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853421 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853413 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.852190 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.874247 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.874251 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852187 Mulliken charges: 1 1 C -0.248834 2 C -0.283062 3 C -0.068311 4 C -0.068362 5 C -0.283049 6 C -0.248826 7 H 0.148139 8 H 0.127686 9 H 0.137960 10 C -0.222096 11 C -0.222049 12 H 0.137959 13 H 0.127691 14 C -0.151143 15 C -0.151100 16 H 0.148137 17 H 0.139487 18 H 0.139480 19 H 0.146579 20 H 0.146587 21 H 0.147810 22 H 0.125753 23 H 0.125749 24 H 0.147813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004605 2 C 0.002709 3 C 0.078275 4 C 0.078217 5 C 0.002724 6 C 0.004614 10 C -0.073957 11 C -0.073912 14 C -0.011657 15 C -0.011619 APT charges: 1 1 C -0.224164 2 C -0.306458 3 C 0.022815 4 C 0.022757 5 C -0.306445 6 C -0.224163 7 H 0.172718 8 H 0.118736 9 H 0.127839 10 C -0.266494 11 C -0.266392 12 H 0.127839 13 H 0.118730 14 C -0.176411 15 C -0.176278 16 H 0.172719 17 H 0.175237 18 H 0.175224 19 H 0.106637 20 H 0.106658 21 H 0.130897 22 H 0.118495 23 H 0.118502 24 H 0.130915 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013067 2 C -0.047722 3 C 0.129474 4 C 0.129394 5 C -0.047691 6 C 0.013069 10 C -0.093776 11 C -0.093673 14 C -0.001174 15 C -0.001054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4670 Y= -0.0001 Z= -0.2460 Tot= 1.4875 N-N= 3.027443452293D+02 E-N=-5.374223755267D+02 KE=-3.480163398975D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.083939 -1.135151 2 O -1.033039 -1.070460 3 O -0.987346 -1.033619 4 O -0.927266 -0.961019 5 O -0.911164 -0.946859 6 O -0.806624 -0.843845 7 O -0.779444 -0.801229 8 O -0.749562 -0.788412 9 O -0.680963 -0.729050 10 O -0.615608 -0.661450 11 O -0.613188 -0.631593 12 O -0.584899 -0.603839 13 O -0.574910 -0.560862 14 O -0.557581 -0.578011 15 O -0.526508 -0.541530 16 O -0.492993 -0.535022 17 O -0.480375 -0.480786 18 O -0.479945 -0.498543 19 O -0.469013 -0.487930 20 O -0.450096 -0.489721 21 O -0.449678 -0.465425 22 O -0.446127 -0.477867 23 O -0.415676 -0.429404 24 O -0.405142 -0.460390 25 O -0.404403 -0.434216 26 O -0.313088 -0.385693 27 O -0.306601 -0.368889 28 V 0.015572 -0.296993 29 V 0.026877 -0.285048 30 V 0.092503 -0.257399 31 V 0.144622 -0.210986 32 V 0.152311 -0.202300 33 V 0.161713 -0.199408 34 V 0.162957 -0.221617 35 V 0.174011 -0.225868 36 V 0.189816 -0.209879 37 V 0.198654 -0.179651 38 V 0.199029 -0.254379 39 V 0.206341 -0.175943 40 V 0.206751 -0.260212 41 V 0.212753 -0.209808 42 V 0.214669 -0.241400 43 V 0.216661 -0.262156 44 V 0.221834 -0.250560 45 V 0.224455 -0.244626 46 V 0.229724 -0.255499 47 V 0.231181 -0.244398 48 V 0.235713 -0.243595 49 V 0.236048 -0.260529 50 V 0.237558 -0.243618 51 V 0.240115 -0.240795 52 V 0.240692 -0.244107 53 V 0.243792 -0.212872 54 V 0.249407 -0.233963 Total kinetic energy from orbitals=-3.480163398975D+01 Exact polarizability: 105.693 0.000 97.596 3.331 -0.007 44.859 Approx polarizability: 80.865 -0.001 84.548 4.270 -0.009 33.735 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 --- -966.7393 -2.8765 -1.6495 -1.1747 0.0192 2.1421 Low frequencies --- 2.3757 15.0232 154.8065 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.2970591 14.6198308 8.2140813 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 -- -966.7393 15.0180 154.8065 Red. masses -- 3.3350 2.0894 2.0878 Frc consts -- 1.8364 0.0003 0.0295 IR Inten -- 15.1027 0.0692 0.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.02 0.16 -0.07 -0.01 0.06 2 6 -0.01 0.03 0.00 0.02 -0.01 0.05 -0.04 0.09 -0.11 3 6 0.05 0.29 -0.01 -0.03 -0.03 -0.03 -0.02 0.00 -0.01 4 6 0.05 -0.29 -0.01 0.03 -0.03 0.03 0.02 0.00 0.01 5 6 -0.01 -0.03 0.00 -0.02 -0.01 -0.05 0.04 0.09 0.11 6 6 0.01 0.00 0.00 0.04 0.02 -0.15 0.07 -0.01 -0.05 7 1 0.01 -0.29 0.36 0.01 0.07 -0.18 -0.07 -0.12 0.16 8 1 0.00 0.00 0.00 -0.27 0.22 0.25 -0.28 0.04 0.10 9 1 -0.08 0.03 0.05 0.04 -0.01 0.07 -0.05 0.08 -0.33 10 6 -0.09 0.02 0.02 0.00 0.01 -0.11 -0.04 -0.06 0.09 11 6 -0.09 -0.02 0.02 0.00 0.01 0.11 0.04 -0.06 -0.09 12 1 -0.08 -0.03 0.05 -0.04 -0.01 -0.07 0.05 0.08 0.32 13 1 0.00 0.00 0.00 0.27 0.22 -0.25 0.28 0.04 -0.10 14 6 0.05 0.08 -0.02 0.01 -0.01 0.07 0.02 -0.03 -0.07 15 6 0.05 -0.08 -0.02 -0.01 -0.01 -0.07 -0.02 -0.03 0.07 16 1 0.01 0.29 0.36 -0.01 0.07 0.18 0.07 -0.12 -0.16 17 1 -0.02 -0.05 -0.19 0.01 0.00 0.13 0.03 -0.01 -0.16 18 1 -0.02 0.05 -0.19 -0.01 0.00 -0.13 -0.03 -0.01 0.16 19 1 -0.01 0.35 0.10 0.10 -0.07 0.01 -0.04 0.00 0.02 20 1 -0.01 -0.35 0.10 -0.10 -0.07 -0.01 0.04 0.00 -0.02 21 1 0.02 -0.02 -0.02 0.10 -0.02 0.04 -0.04 0.30 -0.06 22 1 0.01 0.00 0.00 0.05 -0.14 0.40 0.00 -0.13 0.24 23 1 0.01 0.00 0.00 -0.05 -0.14 -0.40 0.00 -0.13 -0.24 24 1 0.02 0.02 -0.02 -0.10 -0.02 -0.04 0.04 0.30 0.06 4 5 6 A A A Frequencies -- 178.6953 280.9209 286.8026 Red. masses -- 2.6784 2.0941 4.0177 Frc consts -- 0.0504 0.0974 0.1947 IR Inten -- 0.4599 3.2813 1.0878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.13 -0.02 0.00 0.01 0.06 -0.12 0.06 2 6 0.04 0.07 -0.11 -0.03 0.11 -0.09 0.12 -0.08 -0.09 3 6 0.01 0.02 -0.13 0.02 -0.05 0.09 0.17 0.06 -0.06 4 6 0.01 -0.02 -0.13 0.02 0.05 0.09 -0.17 0.06 0.06 5 6 0.04 -0.07 -0.11 -0.03 -0.11 -0.09 -0.12 -0.08 0.09 6 6 -0.03 0.00 0.13 -0.02 0.00 0.01 -0.06 -0.12 -0.06 7 1 -0.08 0.04 -0.07 0.05 -0.10 0.15 0.08 0.10 0.04 8 1 -0.24 -0.02 0.16 -0.10 -0.03 0.01 -0.11 -0.05 0.11 9 1 0.01 0.07 -0.25 -0.01 0.10 -0.40 0.03 -0.09 -0.09 10 6 -0.02 0.01 -0.05 0.02 -0.05 0.10 0.13 0.11 0.03 11 6 -0.02 -0.01 -0.05 0.02 0.05 0.10 -0.13 0.11 -0.04 12 1 0.01 -0.07 -0.25 -0.01 -0.10 -0.40 -0.03 -0.09 0.10 13 1 -0.24 0.02 0.16 -0.10 0.03 0.01 0.11 -0.06 -0.11 14 6 0.01 0.00 0.14 0.02 0.00 -0.08 -0.10 0.05 -0.07 15 6 0.01 0.00 0.14 0.02 0.00 -0.08 0.10 0.05 0.07 16 1 -0.08 -0.04 -0.07 0.05 0.10 0.15 -0.08 0.10 -0.04 17 1 0.02 0.00 0.29 0.00 -0.02 -0.23 -0.16 -0.06 -0.16 18 1 0.02 0.00 0.29 0.00 0.02 -0.23 0.16 -0.06 0.16 19 1 0.02 0.01 -0.12 0.08 0.01 0.07 -0.29 0.08 0.08 20 1 0.02 -0.01 -0.12 0.08 -0.01 0.07 0.28 0.08 -0.08 21 1 0.13 0.22 -0.08 -0.11 0.39 -0.02 0.20 -0.06 -0.09 22 1 0.06 -0.02 0.30 0.00 -0.02 0.07 0.16 -0.13 0.24 23 1 0.06 0.02 0.30 0.00 0.02 0.06 -0.16 -0.13 -0.24 24 1 0.13 -0.22 -0.08 -0.11 -0.39 -0.02 -0.20 -0.06 0.09 7 8 9 A A A Frequencies -- 330.6519 340.5030 397.7319 Red. masses -- 3.3449 2.5091 2.6231 Frc consts -- 0.2155 0.1714 0.2445 IR Inten -- 0.4309 1.8645 1.3117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.01 0.08 0.00 -0.02 0.01 -0.02 0.01 2 6 -0.09 0.05 0.03 -0.02 0.14 0.04 0.00 0.03 0.01 3 6 -0.01 0.20 0.06 -0.03 0.07 0.09 0.05 -0.13 0.19 4 6 0.01 0.20 -0.06 -0.03 -0.07 0.09 -0.05 -0.13 -0.19 5 6 0.09 0.05 -0.03 -0.02 -0.14 0.04 0.00 0.03 -0.01 6 6 0.02 -0.12 -0.01 0.08 0.00 -0.02 -0.01 -0.02 -0.01 7 1 0.26 -0.03 -0.01 0.10 0.34 -0.34 0.11 0.14 -0.09 8 1 -0.02 -0.14 0.00 0.16 -0.03 -0.05 0.02 -0.02 0.01 9 1 -0.26 0.03 -0.01 -0.07 0.13 -0.09 0.05 0.03 -0.31 10 6 0.09 0.00 -0.02 0.02 0.13 -0.09 0.06 0.04 0.04 11 6 -0.09 0.00 0.02 0.02 -0.13 -0.09 -0.06 0.04 -0.04 12 1 0.26 0.03 0.01 -0.07 -0.13 -0.09 -0.05 0.03 0.31 13 1 0.02 -0.14 0.00 0.16 0.03 -0.05 -0.02 -0.02 -0.01 14 6 -0.01 -0.13 0.10 -0.05 -0.01 0.02 -0.04 0.05 0.08 15 6 0.01 -0.13 -0.10 -0.05 0.01 0.02 0.04 0.05 -0.08 16 1 -0.26 -0.03 0.01 0.10 -0.34 -0.34 -0.11 0.14 0.09 17 1 -0.04 -0.17 0.23 -0.01 0.05 0.08 -0.04 0.04 0.26 18 1 0.04 -0.17 -0.23 -0.01 -0.06 0.08 0.04 0.04 -0.26 19 1 0.05 0.30 -0.03 -0.08 0.10 0.11 -0.08 -0.21 -0.19 20 1 -0.05 0.30 0.03 -0.08 -0.10 0.11 0.08 -0.21 0.19 21 1 -0.09 0.10 0.03 -0.07 0.26 0.06 -0.13 0.32 0.08 22 1 -0.06 -0.18 -0.01 0.00 -0.02 -0.13 0.01 -0.02 0.01 23 1 0.06 -0.18 0.01 0.00 0.02 -0.13 -0.01 -0.02 -0.01 24 1 0.09 0.10 -0.03 -0.07 -0.26 0.06 0.13 0.32 -0.08 10 11 12 A A A Frequencies -- 440.9249 493.8293 507.2894 Red. masses -- 3.5276 2.1026 3.7987 Frc consts -- 0.4041 0.3021 0.5760 IR Inten -- 2.0514 0.0873 1.3863 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.01 0.01 0.02 0.00 0.01 -0.01 0.01 2 6 0.09 0.09 0.05 0.04 -0.03 -0.04 0.08 -0.08 -0.08 3 6 -0.06 -0.05 -0.10 0.03 0.02 -0.05 0.10 0.01 -0.02 4 6 -0.06 0.05 -0.10 -0.03 0.02 0.05 0.10 -0.01 -0.02 5 6 0.09 -0.09 0.05 -0.04 -0.03 0.04 0.08 0.08 -0.08 6 6 0.20 0.00 0.01 -0.01 0.02 0.00 0.01 0.01 0.01 7 1 -0.21 -0.21 0.21 -0.03 -0.27 0.33 0.01 0.27 0.01 8 1 0.32 -0.04 -0.03 -0.05 0.03 0.01 -0.14 0.03 0.05 9 1 0.11 0.08 -0.01 0.05 -0.02 0.03 0.09 -0.07 0.00 10 6 -0.13 -0.08 0.05 -0.03 -0.05 0.09 -0.01 0.20 0.13 11 6 -0.13 0.08 0.05 0.03 -0.05 -0.09 -0.01 -0.20 0.13 12 1 0.11 -0.08 -0.01 -0.05 -0.02 -0.03 0.09 0.07 0.00 13 1 0.32 0.04 -0.03 0.05 0.03 -0.01 -0.14 -0.03 0.05 14 6 -0.12 0.00 -0.01 0.01 0.06 0.16 -0.20 -0.01 -0.03 15 6 -0.12 0.00 -0.01 -0.01 0.06 -0.16 -0.20 0.01 -0.03 16 1 -0.21 0.21 0.21 0.03 -0.27 -0.33 0.01 -0.27 0.01 17 1 -0.13 -0.02 -0.03 0.05 0.13 0.43 -0.13 0.11 -0.29 18 1 -0.13 0.02 -0.03 -0.05 0.13 -0.43 -0.13 -0.11 -0.28 19 1 -0.08 -0.11 -0.11 -0.10 0.12 0.07 0.27 -0.01 -0.03 20 1 -0.08 0.11 -0.11 0.10 0.12 -0.07 0.27 0.01 -0.03 21 1 0.15 0.15 0.06 0.06 -0.10 -0.06 0.11 -0.14 -0.09 22 1 0.11 -0.01 -0.13 0.04 0.03 0.05 0.10 -0.01 0.17 23 1 0.11 0.01 -0.13 -0.04 0.03 -0.05 0.10 0.01 0.17 24 1 0.15 -0.15 0.06 -0.06 -0.10 0.06 0.11 0.14 -0.09 13 14 15 A A A Frequencies -- 566.8685 724.7836 759.7120 Red. masses -- 2.5761 2.9555 1.2945 Frc consts -- 0.4877 0.9148 0.4402 IR Inten -- 3.2210 0.7514 27.5399 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.10 0.07 0.05 -0.01 0.00 -0.05 -0.02 0.07 2 6 0.08 0.08 0.08 0.04 -0.01 -0.04 0.00 -0.05 0.01 3 6 -0.03 0.01 -0.05 0.01 0.03 0.01 0.03 0.00 -0.03 4 6 0.03 0.01 0.05 -0.01 0.03 -0.01 0.03 0.00 -0.03 5 6 -0.08 0.08 -0.08 -0.04 -0.01 0.04 0.00 0.05 0.01 6 6 -0.16 -0.10 -0.07 -0.05 -0.01 0.00 -0.05 0.02 0.07 7 1 -0.10 -0.10 0.07 0.08 0.37 -0.26 -0.01 -0.04 0.08 8 1 0.35 -0.08 0.03 -0.01 0.01 0.02 0.36 -0.23 -0.09 9 1 -0.02 0.06 -0.19 0.03 -0.01 0.06 -0.02 -0.04 -0.21 10 6 -0.06 -0.04 -0.02 -0.06 0.09 0.10 0.01 0.04 -0.01 11 6 0.06 -0.04 0.02 0.06 0.09 -0.10 0.01 -0.04 -0.01 12 1 0.02 0.06 0.19 -0.03 -0.01 -0.05 -0.02 0.04 -0.21 13 1 -0.35 -0.08 -0.03 0.01 0.01 -0.02 0.36 0.23 -0.09 14 6 0.03 0.02 0.00 0.21 -0.12 0.00 0.00 0.00 0.00 15 6 -0.03 0.02 0.00 -0.21 -0.12 0.00 0.00 0.00 0.00 16 1 0.10 -0.10 -0.07 -0.08 0.37 0.26 -0.01 0.04 0.08 17 1 0.06 0.07 -0.04 0.26 0.02 0.20 0.01 0.02 0.01 18 1 -0.06 0.07 0.04 -0.26 0.02 -0.20 0.01 -0.02 0.01 19 1 0.13 0.04 0.04 -0.17 -0.15 -0.02 0.05 -0.03 -0.03 20 1 -0.13 0.04 -0.04 0.17 -0.15 0.02 0.05 0.03 -0.03 21 1 0.17 0.37 0.13 0.08 -0.08 -0.05 0.05 0.15 0.04 22 1 0.12 -0.01 -0.05 0.10 0.03 0.08 -0.18 0.25 -0.34 23 1 -0.12 -0.01 0.05 -0.10 0.03 -0.08 -0.18 -0.25 -0.35 24 1 -0.17 0.37 -0.13 -0.09 -0.08 0.05 0.05 -0.15 0.04 16 17 18 A A A Frequencies -- 797.9339 802.4250 863.8289 Red. masses -- 1.2556 1.9674 1.7459 Frc consts -- 0.4710 0.7464 0.7676 IR Inten -- 72.2118 17.0372 2.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.03 0.03 0.04 -0.05 -0.02 2 6 0.01 0.00 -0.01 -0.03 0.11 -0.02 0.00 0.12 -0.03 3 6 -0.01 -0.03 -0.01 -0.01 0.07 -0.06 -0.01 0.01 0.01 4 6 -0.01 0.03 -0.01 -0.01 -0.07 -0.06 0.01 0.01 -0.01 5 6 0.01 0.00 -0.01 -0.03 -0.11 -0.02 0.00 0.12 0.03 6 6 0.00 0.00 0.01 -0.04 -0.03 0.03 -0.04 -0.05 0.02 7 1 -0.08 0.15 -0.20 0.09 0.23 -0.23 -0.01 0.15 -0.22 8 1 0.05 -0.03 -0.01 0.08 -0.10 -0.04 -0.08 -0.08 0.00 9 1 0.02 0.00 0.01 -0.07 0.09 0.32 -0.08 0.09 0.39 10 6 -0.03 -0.02 -0.01 0.05 -0.06 0.11 0.00 -0.09 0.04 11 6 -0.03 0.02 -0.01 0.05 0.06 0.11 0.00 -0.09 -0.04 12 1 0.02 0.00 0.01 -0.07 -0.09 0.32 0.08 0.09 -0.39 13 1 0.05 0.03 -0.01 0.08 0.10 -0.04 0.08 -0.08 0.00 14 6 0.04 0.01 0.08 0.01 -0.02 -0.03 -0.06 0.04 0.00 15 6 0.04 -0.01 0.08 0.01 0.02 -0.03 0.06 0.04 0.00 16 1 -0.08 -0.15 -0.20 0.09 -0.23 -0.23 0.01 0.15 0.22 17 1 -0.05 -0.13 -0.60 0.03 0.01 -0.04 -0.05 0.05 0.07 18 1 -0.05 0.13 -0.60 0.03 -0.01 -0.04 0.05 0.05 -0.07 19 1 -0.02 0.18 0.02 0.10 -0.32 -0.10 0.01 -0.31 -0.06 20 1 -0.02 -0.18 0.02 0.10 0.32 -0.10 -0.01 -0.31 0.06 21 1 0.03 -0.02 -0.01 0.09 -0.19 -0.08 0.06 -0.26 -0.09 22 1 -0.01 0.03 -0.04 -0.09 0.09 -0.12 0.09 -0.09 0.10 23 1 -0.01 -0.03 -0.04 -0.09 -0.09 -0.12 -0.09 -0.09 -0.10 24 1 0.03 0.02 -0.01 0.09 0.19 -0.08 -0.06 -0.26 0.09 19 20 21 A A A Frequencies -- 893.3730 910.2382 912.7205 Red. masses -- 1.9746 1.4087 1.5846 Frc consts -- 0.9285 0.6877 0.7778 IR Inten -- 19.0500 0.8092 29.4729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.01 0.01 0.00 0.03 0.06 -0.02 -0.06 2 6 0.03 0.12 -0.03 0.03 -0.02 -0.06 0.02 0.03 -0.02 3 6 0.03 -0.08 0.03 0.00 -0.01 0.04 0.00 -0.02 0.06 4 6 0.03 0.08 0.03 0.00 0.01 0.04 0.00 -0.02 -0.06 5 6 0.03 -0.12 -0.03 0.03 0.02 -0.06 -0.02 0.04 0.02 6 6 -0.06 -0.09 0.01 0.01 0.00 0.03 -0.06 -0.02 0.06 7 1 -0.06 -0.23 0.29 0.04 0.14 -0.23 0.02 -0.28 0.33 8 1 0.00 -0.06 -0.05 0.06 -0.13 -0.03 -0.21 -0.02 0.00 9 1 0.27 0.13 0.32 0.07 -0.01 0.05 0.05 0.03 0.13 10 6 0.00 0.07 -0.06 -0.04 -0.08 0.02 -0.01 0.06 -0.06 11 6 0.00 -0.07 -0.06 -0.04 0.07 0.02 0.01 0.06 0.06 12 1 0.27 -0.13 0.32 0.07 0.01 0.05 -0.05 0.03 -0.13 13 1 0.00 0.06 -0.05 0.06 0.13 -0.03 0.21 -0.02 0.00 14 6 0.00 0.01 0.02 -0.02 0.02 -0.04 0.05 -0.02 0.04 15 6 0.00 -0.01 0.02 -0.02 -0.02 -0.04 -0.05 -0.02 -0.04 16 1 -0.06 0.23 0.29 0.04 -0.14 -0.23 -0.02 -0.28 -0.33 17 1 0.01 0.02 -0.03 -0.04 -0.02 0.29 0.03 -0.03 -0.29 18 1 0.01 -0.02 -0.03 -0.04 0.02 0.29 -0.03 -0.03 0.29 19 1 -0.01 0.13 0.03 0.06 0.49 0.10 0.08 -0.09 -0.07 20 1 -0.01 -0.13 0.03 0.06 -0.49 0.10 -0.08 -0.09 0.08 21 1 -0.02 -0.23 -0.09 0.06 -0.12 -0.07 -0.11 -0.12 -0.03 22 1 -0.06 0.16 -0.08 0.02 0.12 -0.05 0.20 -0.02 0.20 23 1 -0.06 -0.16 -0.08 0.02 -0.12 -0.05 -0.20 -0.02 -0.20 24 1 -0.02 0.23 -0.09 0.05 0.12 -0.07 0.11 -0.12 0.03 22 23 24 A A A Frequencies -- 943.5960 957.0066 993.9704 Red. masses -- 1.3698 1.5501 2.2881 Frc consts -- 0.7186 0.8365 1.3319 IR Inten -- 57.2308 0.6612 6.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.06 0.02 -0.01 -0.03 -0.11 0.12 -0.07 2 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.10 -0.01 0.10 3 6 -0.03 0.00 0.03 -0.01 -0.02 0.01 0.02 0.03 -0.04 4 6 0.03 0.00 -0.03 0.01 -0.02 -0.01 0.02 -0.03 -0.04 5 6 -0.02 -0.04 0.01 0.00 0.01 0.00 0.10 0.01 0.10 6 6 -0.06 0.01 0.06 -0.02 -0.01 0.03 -0.11 -0.12 -0.07 7 1 0.00 0.18 -0.26 -0.09 -0.11 0.14 0.02 0.12 -0.15 8 1 -0.20 0.04 0.00 -0.09 -0.01 0.00 -0.02 0.32 0.02 9 1 0.05 -0.02 -0.10 0.03 0.01 0.03 0.38 0.04 -0.21 10 6 -0.01 -0.06 0.01 0.00 0.03 -0.04 -0.01 -0.04 0.03 11 6 0.01 -0.06 -0.01 0.00 0.03 0.04 -0.01 0.04 0.03 12 1 -0.05 -0.02 0.10 -0.03 0.01 -0.03 0.38 -0.04 -0.21 13 1 0.20 0.04 0.00 0.09 -0.01 0.00 -0.02 -0.32 0.02 14 6 -0.01 0.03 0.01 -0.02 -0.02 -0.14 -0.02 0.01 -0.01 15 6 0.01 0.03 -0.01 0.02 -0.02 0.14 -0.02 -0.01 -0.01 16 1 0.00 0.18 0.26 0.09 -0.11 -0.14 0.02 -0.12 -0.15 17 1 0.01 0.06 -0.07 0.02 0.04 0.62 -0.02 0.00 0.05 18 1 -0.01 0.06 0.07 -0.02 0.04 -0.62 -0.02 0.00 0.05 19 1 0.07 0.45 0.05 0.09 0.10 0.01 -0.07 0.07 0.00 20 1 -0.07 0.45 -0.05 -0.09 0.10 -0.01 -0.07 -0.07 0.00 21 1 -0.14 0.04 0.02 -0.07 -0.02 0.00 0.00 0.26 0.13 22 1 0.21 0.05 0.20 0.08 -0.01 0.08 -0.05 0.10 0.00 23 1 -0.21 0.05 -0.20 -0.08 -0.01 -0.08 -0.05 -0.10 0.00 24 1 0.14 0.04 -0.02 0.07 -0.02 0.00 0.00 -0.26 0.13 25 26 27 A A A Frequencies -- 1025.9368 1092.4507 1102.8706 Red. masses -- 1.5533 1.2483 1.9930 Frc consts -- 0.9633 0.8777 1.4283 IR Inten -- 1.0743 1.8729 3.6916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.03 0.02 0.01 0.07 0.03 0.10 2 6 0.01 0.09 -0.02 0.02 -0.04 -0.03 -0.07 -0.04 -0.12 3 6 0.02 -0.10 0.01 -0.03 0.05 0.04 -0.04 -0.01 0.08 4 6 -0.02 -0.10 -0.01 -0.03 -0.05 0.04 0.04 -0.01 -0.08 5 6 -0.01 0.09 0.02 0.02 0.04 -0.03 0.07 -0.04 0.12 6 6 0.04 -0.03 -0.04 0.03 -0.02 0.01 -0.07 0.03 -0.10 7 1 -0.04 0.03 -0.02 0.15 -0.02 -0.04 0.06 -0.07 0.02 8 1 0.09 -0.13 -0.02 -0.10 -0.27 -0.07 0.23 0.08 0.05 9 1 0.18 0.09 0.21 0.28 0.01 -0.07 -0.42 -0.06 0.05 10 6 0.01 0.02 -0.01 0.00 -0.03 -0.02 -0.01 -0.01 -0.05 11 6 -0.01 0.02 0.01 0.00 0.03 -0.02 0.01 -0.01 0.05 12 1 -0.18 0.09 -0.21 0.29 -0.01 -0.07 0.42 -0.06 -0.05 13 1 -0.09 -0.13 0.02 -0.10 0.27 -0.07 -0.23 0.08 -0.05 14 6 0.03 -0.01 0.01 -0.02 0.02 0.02 -0.01 0.00 -0.02 15 6 -0.03 -0.01 -0.01 -0.02 -0.02 0.02 0.01 0.00 0.02 16 1 0.04 0.03 0.02 0.15 0.02 -0.04 -0.06 -0.07 -0.02 17 1 0.02 0.00 -0.05 -0.04 -0.01 -0.05 0.02 0.06 0.01 18 1 -0.02 0.00 0.05 -0.04 0.01 -0.05 -0.02 0.06 -0.01 19 1 -0.12 0.52 0.10 -0.10 -0.27 0.00 -0.17 0.13 -0.02 20 1 0.12 0.52 -0.10 -0.10 0.27 0.00 0.17 0.13 0.02 21 1 0.04 -0.14 -0.06 -0.31 -0.06 0.00 0.19 -0.12 -0.12 22 1 -0.14 -0.11 -0.11 0.17 0.27 0.07 0.09 0.28 -0.01 23 1 0.14 -0.11 0.11 0.17 -0.27 0.07 -0.09 0.28 0.01 24 1 -0.04 -0.14 0.06 -0.31 0.06 0.00 -0.19 -0.12 0.12 28 29 30 A A A Frequencies -- 1136.3097 1137.6527 1158.5363 Red. masses -- 1.5613 1.4495 1.2233 Frc consts -- 1.1878 1.1054 0.9674 IR Inten -- 5.1965 0.6249 8.1652 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 -0.05 -0.01 0.07 -0.02 -0.01 -0.04 2 6 -0.06 -0.01 0.01 0.05 -0.02 -0.04 0.04 0.01 0.02 3 6 0.01 0.00 -0.05 -0.01 0.06 0.04 0.00 0.00 0.01 4 6 0.01 0.00 -0.05 0.01 0.06 -0.04 0.00 0.00 0.01 5 6 -0.06 0.01 0.01 -0.05 -0.02 0.04 0.04 -0.01 0.02 6 6 0.04 -0.01 0.03 0.04 -0.01 -0.07 -0.02 0.01 -0.04 7 1 -0.36 0.15 -0.03 0.21 -0.06 -0.02 -0.32 0.07 0.01 8 1 -0.01 -0.07 0.01 0.01 -0.33 -0.06 -0.14 -0.16 -0.07 9 1 0.32 0.04 -0.03 0.36 0.03 -0.06 -0.27 -0.03 0.01 10 6 -0.02 0.06 0.05 0.00 -0.04 -0.03 -0.01 0.03 0.02 11 6 -0.02 -0.06 0.05 0.00 -0.04 0.03 -0.01 -0.03 0.03 12 1 0.31 -0.04 -0.02 -0.37 0.03 0.06 -0.27 0.03 0.01 13 1 -0.01 0.06 0.01 -0.01 -0.33 0.06 -0.14 0.16 -0.07 14 6 0.08 -0.05 -0.04 0.01 0.01 -0.03 0.04 -0.04 -0.03 15 6 0.08 0.05 -0.04 -0.01 0.01 0.03 0.04 0.04 -0.02 16 1 -0.36 -0.15 -0.03 -0.20 -0.06 0.02 -0.33 -0.07 0.01 17 1 0.02 -0.14 0.10 0.13 0.24 -0.01 0.01 -0.09 0.04 18 1 0.02 0.14 0.10 -0.13 0.24 0.00 0.00 0.10 0.04 19 1 0.01 0.08 -0.03 0.13 -0.08 -0.07 -0.21 0.00 0.03 20 1 0.01 -0.09 -0.03 -0.13 -0.07 0.07 -0.21 0.00 0.03 21 1 -0.38 -0.03 0.03 -0.10 -0.09 -0.03 0.13 0.04 0.01 22 1 -0.07 -0.15 -0.02 0.01 0.25 -0.05 0.21 0.36 0.09 23 1 -0.07 0.16 -0.02 -0.01 0.24 0.05 0.21 -0.36 0.09 24 1 -0.38 0.03 0.03 0.10 -0.09 0.03 0.12 -0.04 0.01 31 32 33 A A A Frequencies -- 1159.3973 1161.0816 1181.7608 Red. masses -- 1.3965 1.1259 1.1930 Frc consts -- 1.1060 0.8943 0.9816 IR Inten -- 2.3606 1.2113 2.0463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 0.04 0.00 0.00 0.00 -0.04 0.00 2 6 0.06 0.01 0.03 -0.02 -0.01 -0.02 -0.01 0.01 0.02 3 6 0.03 -0.01 0.03 0.00 0.02 0.00 0.03 -0.01 -0.04 4 6 -0.03 -0.01 -0.03 0.00 0.02 0.00 0.03 0.01 -0.04 5 6 -0.06 0.01 -0.03 0.02 -0.01 0.02 -0.01 -0.01 0.02 6 6 0.05 0.00 0.07 -0.04 0.00 0.00 0.00 0.04 0.00 7 1 0.20 -0.08 0.00 0.14 -0.05 -0.01 -0.06 0.00 0.00 8 1 -0.11 0.05 -0.03 0.19 0.34 0.09 -0.10 -0.12 -0.02 9 1 -0.26 -0.03 0.00 0.22 0.03 -0.01 0.01 0.01 0.00 10 6 0.02 -0.04 -0.04 0.00 -0.03 -0.03 0.04 -0.02 0.02 11 6 -0.02 -0.04 0.04 0.00 -0.03 0.03 0.04 0.02 0.02 12 1 0.26 -0.03 0.00 -0.21 0.03 0.01 0.01 -0.01 0.00 13 1 0.11 0.04 0.03 -0.19 0.34 -0.09 -0.10 0.12 -0.02 14 6 0.02 0.01 -0.02 0.00 0.01 -0.02 -0.03 0.02 0.01 15 6 -0.02 0.01 0.02 0.00 0.01 0.02 -0.03 -0.02 0.01 16 1 -0.20 -0.07 0.00 -0.14 -0.05 0.01 -0.06 0.00 0.00 17 1 0.21 0.36 -0.04 0.10 0.18 -0.01 0.25 0.52 -0.08 18 1 -0.21 0.35 0.03 -0.10 0.18 0.01 0.25 -0.52 -0.08 19 1 -0.08 0.03 -0.01 -0.20 -0.05 0.01 -0.27 0.17 0.02 20 1 0.09 0.03 0.01 0.20 -0.05 -0.01 -0.27 -0.17 0.02 21 1 0.37 0.09 0.01 -0.25 -0.05 -0.01 -0.14 -0.03 0.02 22 1 -0.07 -0.14 -0.02 -0.11 -0.32 -0.03 -0.02 -0.02 -0.02 23 1 0.07 -0.13 0.02 0.11 -0.32 0.03 -0.02 0.02 -0.02 24 1 -0.38 0.09 -0.02 0.25 -0.05 0.01 -0.14 0.03 0.02 34 35 36 A A A Frequencies -- 1203.1480 1224.2151 1228.4476 Red. masses -- 1.1677 1.3929 1.3672 Frc consts -- 0.9959 1.2299 1.2157 IR Inten -- 2.0593 3.6609 0.3429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.10 0.01 -0.01 -0.04 -0.03 2 6 0.04 -0.01 -0.06 -0.04 -0.04 -0.01 -0.01 0.03 0.08 3 6 -0.01 0.01 0.04 -0.05 0.01 0.01 0.04 -0.03 -0.06 4 6 0.01 0.01 -0.04 -0.05 -0.01 0.01 0.04 0.03 -0.06 5 6 -0.04 -0.01 0.06 -0.04 0.04 -0.01 -0.01 -0.03 0.08 6 6 0.00 0.00 0.01 0.03 -0.10 0.01 -0.01 0.04 -0.03 7 1 -0.02 0.03 0.00 -0.18 0.00 0.00 0.16 -0.04 0.00 8 1 0.12 0.21 0.04 0.12 0.10 0.00 -0.24 -0.27 -0.07 9 1 0.03 -0.01 -0.11 -0.08 -0.02 0.06 -0.08 0.01 0.13 10 6 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 11 6 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.01 -0.01 12 1 -0.03 -0.01 0.11 -0.08 0.02 0.06 -0.08 -0.01 0.13 13 1 -0.12 0.21 -0.04 0.12 -0.10 0.00 -0.24 0.27 -0.07 14 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 16 1 0.02 0.03 0.00 -0.18 0.00 0.00 0.16 0.04 0.00 17 1 -0.04 -0.08 0.01 0.21 0.33 -0.05 -0.08 -0.10 0.02 18 1 0.04 -0.08 -0.01 0.21 -0.34 -0.05 -0.08 0.10 0.02 19 1 0.54 0.05 -0.08 0.41 0.01 -0.04 0.42 0.15 -0.07 20 1 -0.54 0.05 0.08 0.41 -0.01 -0.04 0.42 -0.15 -0.07 21 1 0.19 -0.14 -0.09 0.01 0.13 0.03 -0.18 0.16 0.11 22 1 -0.11 -0.18 -0.07 0.15 0.18 0.13 0.06 0.08 0.03 23 1 0.11 -0.18 0.07 0.15 -0.18 0.13 0.06 -0.08 0.03 24 1 -0.19 -0.14 0.09 0.01 -0.13 0.03 -0.18 -0.16 0.11 37 38 39 A A A Frequencies -- 1239.1026 1255.0337 1255.0496 Red. masses -- 1.3243 1.5137 1.3225 Frc consts -- 1.1980 1.4047 1.2274 IR Inten -- 0.0009 3.9032 5.2918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.05 0.09 -0.01 -0.03 0.02 -0.02 2 6 0.00 -0.02 -0.01 -0.08 -0.04 0.00 0.04 0.00 0.01 3 6 -0.09 0.01 0.03 -0.03 -0.03 -0.04 -0.02 0.05 0.06 4 6 0.09 0.01 -0.03 -0.04 0.01 -0.02 0.01 0.06 -0.07 5 6 0.00 -0.02 0.01 -0.06 0.04 0.00 -0.06 0.01 -0.01 6 6 0.00 0.00 0.03 0.04 -0.09 -0.01 0.04 -0.01 0.01 7 1 0.28 -0.04 0.01 0.38 0.00 0.04 -0.47 0.02 -0.01 8 1 -0.02 -0.03 -0.03 -0.23 -0.27 -0.08 0.09 -0.08 -0.05 9 1 0.29 0.03 0.04 0.12 0.00 0.08 0.05 0.00 -0.23 10 6 -0.05 0.01 0.00 -0.01 0.04 0.04 -0.01 -0.02 -0.03 11 6 0.05 0.01 0.00 -0.01 -0.04 0.03 0.01 -0.03 0.04 12 1 -0.29 0.03 -0.04 0.13 0.00 0.01 -0.02 0.00 0.24 13 1 0.02 -0.03 0.03 -0.20 0.28 -0.09 -0.15 0.00 0.03 14 6 -0.02 0.02 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.01 15 6 0.02 0.02 0.01 0.03 0.01 0.00 0.01 -0.01 -0.01 16 1 -0.28 -0.04 -0.01 0.22 0.00 0.04 0.55 0.02 0.02 17 1 -0.18 -0.29 0.04 0.04 0.01 0.00 -0.02 -0.05 0.01 18 1 0.18 -0.29 -0.04 0.04 0.00 0.01 0.03 -0.05 -0.01 19 1 -0.22 -0.01 0.01 -0.15 0.09 0.01 -0.29 -0.02 -0.04 20 1 0.22 -0.01 -0.01 -0.23 -0.08 0.00 0.24 -0.04 0.04 21 1 0.36 0.12 0.00 0.37 0.20 0.02 0.13 -0.18 -0.04 22 1 0.00 -0.09 0.03 -0.04 -0.07 -0.04 0.00 -0.10 0.09 23 1 0.00 -0.09 -0.03 -0.04 0.10 -0.02 -0.01 -0.08 -0.09 24 1 -0.36 0.12 0.00 0.39 -0.14 0.01 -0.03 -0.22 0.04 40 41 42 A A A Frequencies -- 1265.6608 1266.0330 1274.8003 Red. masses -- 1.2721 1.2129 1.2081 Frc consts -- 1.2006 1.1454 1.1568 IR Inten -- 6.0122 25.6296 30.9563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 0.00 0.01 0.00 -0.01 -0.05 0.00 2 6 -0.03 -0.02 -0.03 -0.04 0.04 0.06 0.04 -0.03 -0.06 3 6 0.04 -0.03 -0.05 0.00 -0.03 -0.04 -0.01 0.01 0.02 4 6 0.04 0.03 -0.05 0.00 -0.03 0.03 -0.01 -0.01 0.02 5 6 -0.03 0.01 -0.03 0.04 0.04 -0.06 0.04 0.03 -0.06 6 6 0.02 -0.06 0.02 0.00 0.01 0.01 -0.01 0.05 0.00 7 1 0.23 -0.01 0.02 0.29 -0.02 0.01 -0.11 0.01 -0.01 8 1 0.18 0.22 0.06 0.08 -0.06 -0.03 -0.11 0.07 0.05 9 1 -0.25 -0.03 0.17 -0.07 0.00 -0.42 0.12 0.01 0.45 10 6 0.01 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 11 6 0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 12 1 -0.25 0.03 0.15 0.05 0.01 0.43 0.12 -0.01 0.45 13 1 0.18 -0.22 0.06 -0.07 -0.08 0.04 -0.11 -0.07 0.05 14 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.25 0.01 0.02 -0.28 -0.02 -0.01 -0.11 -0.01 -0.01 17 1 -0.07 -0.12 0.02 -0.02 -0.02 0.00 0.01 0.02 0.00 18 1 -0.08 0.12 0.02 0.01 -0.01 0.00 0.01 -0.02 0.00 19 1 -0.25 0.11 -0.01 -0.02 0.01 0.03 -0.04 -0.07 0.01 20 1 -0.25 -0.11 0.00 0.00 0.00 -0.03 -0.04 0.07 0.01 21 1 -0.32 0.14 0.03 0.02 -0.42 -0.07 -0.01 0.44 0.07 22 1 0.10 0.17 0.07 0.09 0.00 0.13 -0.10 -0.01 -0.16 23 1 0.11 -0.17 0.08 -0.08 -0.01 -0.13 -0.10 0.01 -0.16 24 1 -0.31 -0.11 0.02 -0.04 -0.43 0.07 -0.01 -0.44 0.07 43 44 45 A A A Frequencies -- 1276.9303 1287.7604 1291.9242 Red. masses -- 1.1142 1.2493 1.5828 Frc consts -- 1.0704 1.2207 1.5565 IR Inten -- 2.2286 5.9739 46.1615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.02 0.04 -0.06 0.01 0.06 0.10 0.03 2 6 0.01 -0.02 -0.02 -0.02 0.02 0.01 0.00 -0.02 0.00 3 6 0.00 -0.01 -0.01 -0.04 -0.01 -0.02 0.06 0.01 0.02 4 6 0.00 -0.01 0.01 -0.04 0.01 -0.02 0.06 -0.01 0.02 5 6 -0.01 -0.02 0.02 -0.02 -0.02 0.01 0.00 0.02 0.00 6 6 0.05 0.04 0.02 0.04 0.06 0.01 0.06 -0.10 0.03 7 1 0.06 0.00 0.00 0.17 0.00 0.02 -0.24 -0.01 -0.03 8 1 0.42 -0.17 -0.14 -0.24 0.34 0.17 -0.39 0.01 0.07 9 1 -0.08 -0.02 0.14 0.11 0.02 -0.09 -0.24 -0.04 -0.10 10 6 0.00 0.00 0.01 -0.02 0.03 0.02 0.03 -0.04 -0.03 11 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.04 -0.03 12 1 0.08 -0.02 -0.14 0.11 -0.02 -0.09 -0.24 0.04 -0.10 13 1 -0.42 -0.17 0.14 -0.24 -0.34 0.17 -0.39 -0.01 0.07 14 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.05 0.02 0.01 15 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.05 -0.02 0.01 16 1 -0.06 0.00 0.00 0.17 0.00 0.02 -0.24 0.01 -0.03 17 1 0.00 0.00 0.00 0.07 0.05 0.00 -0.10 -0.07 0.00 18 1 0.00 0.00 0.00 0.07 -0.05 0.00 -0.10 0.07 0.00 19 1 0.08 0.01 0.00 0.06 0.04 -0.02 0.00 -0.06 0.02 20 1 -0.08 0.01 0.00 0.06 -0.04 -0.02 0.00 0.06 0.02 21 1 -0.09 0.14 0.02 0.05 -0.11 -0.02 -0.06 -0.07 0.00 22 1 0.15 -0.17 0.39 0.00 0.37 -0.27 -0.22 -0.01 -0.34 23 1 -0.14 -0.17 -0.39 0.01 -0.37 -0.27 -0.22 0.01 -0.34 24 1 0.09 0.14 -0.02 0.05 0.11 -0.02 -0.06 0.07 0.00 46 47 48 A A A Frequencies -- 1311.0175 1348.4393 1349.6046 Red. masses -- 1.7381 1.4363 2.1396 Frc consts -- 1.7601 1.5387 2.2961 IR Inten -- 0.1739 9.2857 7.4003 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.08 0.10 0.04 -0.01 0.04 0.01 2 6 -0.15 -0.02 0.01 0.03 -0.03 -0.01 0.16 0.00 -0.02 3 6 0.03 0.00 -0.01 0.00 0.01 0.01 -0.09 -0.01 0.00 4 6 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.09 0.01 0.00 5 6 0.15 -0.02 -0.01 -0.03 -0.03 0.01 0.16 0.00 -0.02 6 6 -0.06 0.04 0.00 -0.08 0.10 -0.04 -0.02 -0.04 0.01 7 1 -0.22 0.03 0.01 0.03 -0.01 -0.01 0.27 0.02 0.00 8 1 -0.02 -0.16 -0.06 -0.20 -0.39 -0.09 -0.10 -0.11 -0.02 9 1 0.33 0.04 -0.01 -0.16 -0.04 -0.04 -0.33 -0.05 -0.03 10 6 0.05 0.01 0.01 -0.01 -0.01 -0.01 -0.09 0.05 0.02 11 6 -0.05 0.01 -0.01 0.01 -0.01 0.01 -0.09 -0.05 0.02 12 1 -0.33 0.04 0.01 0.17 -0.04 0.04 -0.33 0.05 -0.03 13 1 0.02 -0.16 0.06 0.20 -0.39 0.09 -0.09 0.10 -0.01 14 6 -0.02 -0.03 0.01 0.01 0.01 0.00 0.07 -0.04 -0.01 15 6 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.07 0.04 -0.01 16 1 0.22 0.03 -0.01 -0.04 -0.01 0.01 0.27 -0.02 0.01 17 1 0.14 0.25 -0.04 -0.03 -0.07 0.01 0.15 0.13 -0.01 18 1 -0.14 0.25 0.04 0.03 -0.06 -0.01 0.15 -0.13 -0.01 19 1 0.10 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.02 -0.03 20 1 -0.10 -0.01 0.02 0.00 0.00 0.00 0.06 0.02 -0.03 21 1 0.39 0.06 -0.02 -0.11 -0.03 0.01 -0.31 -0.06 0.01 22 1 0.04 -0.11 0.10 -0.23 -0.40 -0.11 -0.19 -0.22 -0.13 23 1 -0.04 -0.11 -0.10 0.23 -0.41 0.11 -0.18 0.21 -0.13 24 1 -0.39 0.06 0.02 0.11 -0.03 -0.01 -0.30 0.06 0.01 49 50 51 A A A Frequencies -- 1454.5554 1456.7273 1593.0878 Red. masses -- 3.8325 4.1642 8.0007 Frc consts -- 4.7774 5.2064 11.9634 IR Inten -- 12.0789 0.6292 6.6489 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 -0.04 0.02 0.01 -0.08 0.00 0.01 0.05 -0.01 -0.01 3 6 0.16 -0.07 0.04 0.19 0.03 0.03 -0.26 -0.04 -0.05 4 6 0.16 0.07 0.04 -0.19 0.03 -0.03 -0.26 0.04 -0.05 5 6 -0.04 -0.02 0.01 0.08 0.00 -0.01 0.05 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.18 -0.24 0.02 -0.10 -0.06 -0.29 0.08 0.07 8 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 9 1 -0.02 0.00 0.05 0.08 0.01 0.03 -0.01 0.00 -0.03 10 6 -0.21 0.03 0.00 0.03 -0.14 -0.08 0.21 0.10 0.09 11 6 -0.21 -0.03 0.00 -0.03 -0.14 0.08 0.21 -0.10 0.09 12 1 -0.02 0.00 0.05 -0.08 0.01 -0.03 -0.01 0.00 -0.03 13 1 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 14 6 0.09 0.20 -0.03 0.21 0.15 -0.05 0.04 0.43 -0.03 15 6 0.08 -0.20 -0.03 -0.22 0.15 0.05 0.04 -0.43 -0.03 16 1 0.03 -0.18 -0.24 -0.02 -0.10 0.07 -0.29 -0.08 0.07 17 1 0.08 0.19 0.12 -0.19 -0.52 0.11 -0.19 -0.12 0.10 18 1 0.09 -0.19 0.12 0.19 -0.52 -0.11 -0.19 0.12 0.10 19 1 -0.06 -0.46 -0.03 0.06 0.01 -0.05 0.03 0.12 -0.06 20 1 -0.06 0.46 -0.03 -0.06 0.00 0.05 0.03 -0.12 -0.06 21 1 0.07 0.02 -0.01 0.08 0.03 0.00 -0.04 -0.02 0.00 22 1 0.02 0.03 0.02 0.03 0.04 0.04 0.00 -0.02 -0.02 23 1 0.02 -0.03 0.02 -0.03 0.04 -0.04 0.00 0.02 -0.02 24 1 0.07 -0.02 -0.01 -0.08 0.03 0.00 -0.04 0.02 0.00 52 53 54 A A A Frequencies -- 1644.8810 2654.0971 2665.4804 Red. masses -- 10.1343 1.0768 1.0812 Frc consts -- 16.1552 4.4691 4.5261 IR Inten -- 2.5321 4.3062 7.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 0.05 0.01 0.00 -0.02 2 6 0.04 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.04 0.03 3 6 -0.35 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.35 -0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 0.01 0.00 0.02 0.01 0.01 0.04 0.03 6 6 -0.01 0.00 0.00 0.02 0.00 -0.05 0.01 0.00 -0.02 7 1 -0.14 -0.03 0.13 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.08 0.16 -0.44 0.03 -0.07 0.20 9 1 -0.04 0.01 -0.03 0.02 -0.17 0.00 -0.05 0.47 0.01 10 6 0.48 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.48 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.01 0.03 -0.02 -0.17 0.00 -0.05 -0.46 0.01 13 1 0.00 0.00 0.00 0.08 0.16 0.44 0.03 0.07 0.20 14 6 0.20 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.20 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.03 -0.13 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.03 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 -0.16 0.08 0.00 0.00 0.02 0.01 -0.01 0.05 20 1 0.08 -0.16 -0.08 0.00 0.00 -0.02 0.01 0.01 0.05 21 1 -0.04 -0.03 0.00 0.01 -0.04 0.22 -0.03 0.08 -0.45 22 1 0.00 -0.02 -0.01 0.36 -0.15 -0.21 -0.12 0.05 0.06 23 1 0.00 -0.02 0.01 -0.36 -0.15 0.20 -0.12 -0.05 0.06 24 1 0.04 -0.03 0.00 -0.01 -0.04 -0.22 -0.03 -0.08 -0.45 55 56 57 A A A Frequencies -- 2667.9972 2681.4670 2700.5519 Red. masses -- 1.0830 1.0908 1.0640 Frc consts -- 4.5421 4.6210 4.5718 IR Inten -- 27.0380 62.5383 45.6267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.00 2 6 0.01 -0.04 0.03 0.00 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.05 5 6 -0.01 -0.04 -0.03 0.00 0.02 0.01 0.00 -0.01 0.00 6 6 0.01 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.10 0.08 8 1 -0.03 0.05 -0.15 -0.08 0.15 -0.41 0.00 0.00 0.00 9 1 -0.06 0.48 0.01 -0.03 0.23 0.00 -0.02 0.17 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.06 0.48 -0.01 -0.03 -0.23 0.00 0.02 0.17 0.00 13 1 0.03 0.05 0.15 -0.08 -0.15 -0.41 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.10 -0.08 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.09 0.01 -0.01 0.04 0.07 -0.11 0.66 20 1 0.01 0.01 0.09 0.01 0.01 0.04 -0.07 -0.11 -0.66 21 1 -0.03 0.07 -0.41 -0.01 0.02 -0.12 0.01 -0.02 0.06 22 1 0.19 -0.08 -0.11 0.39 -0.16 -0.22 0.01 0.00 0.00 23 1 -0.19 -0.08 0.11 0.39 0.16 -0.22 -0.01 0.00 0.00 24 1 0.03 0.07 0.42 -0.01 -0.02 -0.12 -0.01 -0.02 -0.06 58 59 60 A A A Frequencies -- 2713.4230 2736.3174 2738.4186 Red. masses -- 1.0638 1.0499 1.0459 Frc consts -- 4.6149 4.6314 4.6209 IR Inten -- 49.7387 7.6720 30.9902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 2 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 0.02 0.02 3 6 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.02 0.02 6 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.01 7 1 -0.01 -0.12 -0.10 0.02 0.19 0.17 0.02 0.16 0.14 8 1 0.00 0.00 -0.01 0.04 -0.11 0.32 0.03 -0.10 0.30 9 1 0.02 -0.18 0.01 0.03 -0.29 0.01 0.04 -0.31 0.02 10 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 11 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 12 1 0.02 0.18 0.01 -0.03 -0.29 -0.01 0.04 0.31 0.02 13 1 0.00 0.00 -0.01 -0.04 -0.11 -0.32 0.04 0.10 0.32 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.12 -0.10 -0.02 0.19 -0.17 0.01 -0.15 0.13 17 1 0.04 -0.02 0.00 0.11 -0.06 0.00 -0.02 0.01 0.00 18 1 0.04 0.02 0.00 -0.11 -0.06 0.00 -0.03 -0.02 0.00 19 1 0.07 -0.10 0.64 0.00 -0.01 0.04 -0.01 0.01 -0.07 20 1 0.07 0.10 0.64 0.00 -0.01 -0.04 0.00 -0.01 -0.07 21 1 -0.01 0.03 -0.11 -0.02 0.07 -0.26 -0.02 0.07 -0.30 22 1 -0.01 0.00 0.01 0.30 -0.12 -0.19 0.30 -0.12 -0.20 23 1 -0.01 0.00 0.01 -0.30 -0.12 0.19 0.32 0.12 -0.21 24 1 -0.01 -0.03 -0.11 0.02 0.07 0.26 -0.02 -0.07 -0.29 61 62 63 A A A Frequencies -- 2738.5562 2741.2811 2742.5693 Red. masses -- 1.0597 1.0543 1.0630 Frc consts -- 4.6824 4.6677 4.7106 IR Inten -- 14.8662 27.4515 4.3019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.00 -0.01 2 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.02 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 0.02 6 6 0.02 0.02 0.01 0.02 0.01 0.02 0.01 0.00 0.01 7 1 -0.03 -0.27 -0.24 0.02 0.20 0.17 0.02 0.20 0.17 8 1 0.04 -0.11 0.34 -0.05 0.12 -0.35 0.02 -0.04 0.11 9 1 -0.02 0.16 -0.01 0.03 -0.25 0.02 -0.04 0.29 -0.02 10 6 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 11 6 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 12 1 0.02 0.17 0.01 0.03 0.25 0.02 0.04 0.29 0.02 13 1 -0.04 -0.10 -0.32 -0.05 -0.12 -0.35 -0.02 -0.04 -0.11 14 6 0.02 -0.01 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 15 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.03 0.02 0.00 16 1 0.03 -0.28 0.24 0.02 -0.20 0.17 -0.02 0.19 -0.17 17 1 -0.21 0.11 0.00 -0.07 0.04 0.00 0.37 -0.20 0.00 18 1 0.20 0.11 0.00 -0.07 -0.04 0.00 -0.37 -0.20 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.07 -0.01 0.03 -0.14 20 1 0.00 0.00 0.00 0.00 -0.01 -0.07 0.01 0.03 0.14 21 1 0.02 -0.05 0.22 -0.03 0.08 -0.33 0.03 -0.08 0.34 22 1 0.26 -0.10 -0.17 -0.25 0.10 0.17 0.06 -0.02 -0.04 23 1 -0.25 -0.10 0.16 -0.25 -0.10 0.17 -0.06 -0.02 0.04 24 1 -0.02 -0.06 -0.24 -0.03 -0.08 -0.33 -0.03 -0.08 -0.34 64 65 66 A A A Frequencies -- 2749.4732 2749.5589 2759.3725 Red. masses -- 1.0696 1.0707 1.0754 Frc consts -- 4.7640 4.7691 4.8246 IR Inten -- 151.8714 109.1927 140.6087 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 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 -0.01 0.02 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 -0.04 -0.36 -0.31 -0.04 -0.38 -0.33 0.02 0.23 0.20 8 1 0.00 0.01 -0.02 -0.01 0.02 -0.05 0.00 0.00 0.00 9 1 0.01 -0.10 0.01 0.02 -0.17 0.01 -0.01 0.05 0.00 10 6 0.01 0.03 0.02 0.00 0.03 0.03 -0.01 -0.02 -0.02 11 6 -0.01 0.02 -0.02 0.00 -0.03 0.03 -0.01 0.02 -0.02 12 1 -0.01 -0.09 -0.01 0.02 0.18 0.01 -0.01 -0.05 0.00 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.05 0.00 0.00 0.00 14 6 -0.03 0.02 0.00 -0.02 0.00 0.00 -0.04 0.02 0.00 15 6 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 16 1 0.03 -0.33 0.29 -0.04 0.40 -0.35 0.02 -0.23 0.20 17 1 0.44 -0.24 -0.01 0.25 -0.14 0.00 0.55 -0.30 -0.01 18 1 -0.43 -0.23 0.01 0.28 0.16 0.00 0.55 0.30 -0.01 19 1 0.01 -0.02 0.11 -0.03 0.04 -0.23 0.01 -0.01 0.05 20 1 -0.02 -0.02 -0.13 -0.02 -0.03 -0.22 0.01 0.01 0.05 21 1 -0.01 0.03 -0.12 -0.02 0.05 -0.21 0.00 -0.01 0.06 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 24 1 0.01 0.02 0.11 -0.02 -0.05 -0.22 0.00 0.01 0.06 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 134.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 745.567641636.080302228.53357 X 0.99999 0.00000 0.00341 Y 0.00000 1.00000 0.00001 Z -0.00341 -0.00001 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11617 0.05294 0.03887 Rotational constants (GHZ): 2.42063 1.10309 0.80983 1 imaginary frequencies ignored. Zero-point vibrational energy 520223.7 (Joules/Mol) 124.33644 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.61 222.73 257.10 404.18 412.64 (Kelvin) 475.73 489.91 572.25 634.39 710.51 729.88 815.60 1042.80 1093.05 1148.05 1154.51 1242.86 1285.36 1309.63 1313.20 1357.62 1376.92 1430.10 1476.09 1571.79 1586.78 1634.89 1636.83 1666.87 1668.11 1670.54 1700.29 1731.06 1761.37 1767.46 1782.79 1805.71 1805.73 1821.00 1821.54 1834.15 1837.22 1852.80 1858.79 1886.26 1940.10 1941.78 2092.78 2095.90 2292.10 2366.61 3818.65 3835.03 3838.65 3858.03 3885.49 3904.01 3936.95 3939.97 3940.17 3944.09 3945.94 3955.87 3956.00 3970.12 Zero-point correction= 0.198143 (Hartree/Particle) Thermal correction to Energy= 0.207073 Thermal correction to Enthalpy= 0.208017 Thermal correction to Gibbs Free Energy= 0.163310 Sum of electronic and zero-point Energies= 0.285305 Sum of electronic and thermal Energies= 0.294235 Sum of electronic and thermal Enthalpies= 0.295179 Sum of electronic and thermal Free Energies= 0.250473 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.940 35.940 94.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.593 Rotational 0.889 2.981 29.387 Vibrational 128.163 29.978 24.113 Vibration 1 0.593 1.986 7.203 Vibration 2 0.620 1.897 2.612 Vibration 3 0.629 1.869 2.342 Vibration 4 0.681 1.709 1.528 Vibration 5 0.684 1.698 1.493 Vibration 6 0.713 1.614 1.257 Vibration 7 0.720 1.595 1.210 Vibration 8 0.764 1.475 0.971 Vibration 9 0.801 1.381 0.824 Vibration 10 0.849 1.264 0.674 Vibration 11 0.862 1.234 0.640 Vibration 12 0.923 1.103 0.510 Q Log10(Q) Ln(Q) Total Bot 0.763342D-75 -75.117281 -172.963931 Total V=0 0.105162D+17 16.021858 36.891691 Vib (Bot) 0.211872D-88 -88.673927 -204.179263 Vib (Bot) 1 0.137955D+02 1.139736 2.624339 Vib (Bot) 2 0.130798D+01 0.116601 0.268483 Vib (Bot) 3 0.112449D+01 0.050955 0.117329 Vib (Bot) 4 0.684065D+00 -0.164902 -0.379702 Vib (Bot) 5 0.667934D+00 -0.175266 -0.403566 Vib (Bot) 6 0.564858D+00 -0.248061 -0.571181 Vib (Bot) 7 0.545152D+00 -0.263482 -0.606690 Vib (Bot) 8 0.448875D+00 -0.347875 -0.801012 Vib (Bot) 9 0.391776D+00 -0.406962 -0.937065 Vib (Bot) 10 0.334632D+00 -0.475433 -1.094724 Vib (Bot) 11 0.321881D+00 -0.492305 -1.133573 Vib (Bot) 12 0.272340D+00 -0.564888 -1.300703 Vib (V=0) 0.291885D+03 2.465211 5.676359 Vib (V=0) 1 0.143045D+02 1.155473 2.660575 Vib (V=0) 2 0.190029D+01 0.278819 0.642006 Vib (V=0) 3 0.173064D+01 0.238207 0.548491 Vib (V=0) 4 0.134732D+01 0.129470 0.298115 Vib (V=0) 5 0.133435D+01 0.125269 0.288443 Vib (V=0) 6 0.125436D+01 0.098423 0.226628 Vib (V=0) 7 0.123972D+01 0.093325 0.214888 Vib (V=0) 8 0.117193D+01 0.068901 0.158651 Vib (V=0) 9 0.113521D+01 0.055075 0.126815 Vib (V=0) 10 0.110165D+01 0.042042 0.096806 Vib (V=0) 11 0.109465D+01 0.039275 0.090434 Vib (V=0) 12 0.106936D+01 0.029123 0.067059 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610443D+08 7.785645 17.927110 Rotational 0.590204D+06 5.771002 13.288223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000531 0.000000034 0.000002705 2 6 -0.000000088 -0.000001819 0.000000095 3 6 0.000010402 -0.000001389 -0.000001001 4 6 0.000003777 0.000003383 0.000003374 5 6 -0.000000435 0.000000512 -0.000001530 6 6 -0.000000391 -0.000000468 -0.000000858 7 1 -0.000000384 0.000000545 -0.000000725 8 1 0.000000168 -0.000000139 -0.000000232 9 1 0.000000569 0.000000064 0.000000202 10 6 -0.000010511 -0.000000805 -0.000000770 11 6 -0.000004465 0.000003041 -0.000000981 12 1 0.000000127 -0.000000027 0.000000526 13 1 0.000000330 0.000000557 -0.000000128 14 6 0.000001108 -0.000000508 0.000000960 15 6 -0.000000036 -0.000002438 -0.000001667 16 1 0.000000558 -0.000000782 -0.000000677 17 1 0.000000040 0.000000198 -0.000000367 18 1 0.000000062 -0.000000210 0.000000627 19 1 0.000000067 -0.000000453 0.000000325 20 1 -0.000000221 0.000000369 0.000000522 21 1 -0.000000291 -0.000000216 0.000000017 22 1 -0.000000510 0.000000086 -0.000000771 23 1 0.000000366 -0.000000074 0.000000525 24 1 0.000000287 0.000000538 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010511 RMS 0.000002117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009298 RMS 0.000001414 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 --- -0.13592 0.00003 0.00460 0.00553 0.01193 Eigenvalues --- 0.01374 0.01843 0.02274 0.02298 0.02481 Eigenvalues --- 0.02751 0.02795 0.02999 0.03111 0.03286 Eigenvalues --- 0.03376 0.03417 0.03705 0.03838 0.04790 Eigenvalues --- 0.05526 0.06932 0.07389 0.07803 0.07806 Eigenvalues --- 0.08184 0.09029 0.09357 0.09424 0.10289 Eigenvalues --- 0.10614 0.10765 0.10810 0.11114 0.11130 Eigenvalues --- 0.13753 0.14106 0.14943 0.15276 0.16098 Eigenvalues --- 0.17509 0.18941 0.24965 0.25029 0.25262 Eigenvalues --- 0.25289 0.25376 0.25404 0.26315 0.26482 Eigenvalues --- 0.26594 0.27086 0.27370 0.27791 0.27935 Eigenvalues --- 0.27959 0.33367 0.35508 0.36737 0.38904 Eigenvalues --- 0.40264 0.47126 0.52126 0.57553 0.58585 Eigenvalues --- 0.71632 Eigenvectors required to have negative eigenvalues: D27 D38 R8 R11 R19 1 -0.24006 0.23996 -0.22617 -0.22617 0.21800 R20 D28 D37 D19 D29 1 0.21800 -0.20599 0.20587 -0.20355 0.20351 Angle between quadratic step and forces= 88.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048930 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90134 0.00000 0.00000 0.00000 0.00000 2.90134 R2 2.91350 0.00000 0.00000 0.00000 0.00000 2.91350 R3 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R4 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R5 2.84032 0.00000 0.00000 -0.00001 -0.00001 2.84031 R6 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R7 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09733 R8 2.62739 0.00001 0.00000 0.00001 0.00001 2.62741 R9 2.07026 0.00000 0.00000 0.00001 0.00001 2.07027 R10 2.84031 0.00000 0.00000 0.00000 0.00000 2.84031 R11 2.62739 0.00000 0.00000 0.00002 0.00002 2.62741 R12 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R13 2.90134 0.00000 0.00000 0.00000 0.00000 2.90134 R14 2.09782 0.00000 0.00000 0.00000 0.00000 2.09783 R15 2.09733 0.00000 0.00000 0.00001 0.00001 2.09733 R16 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 R17 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 R18 2.06187 0.00000 0.00000 -0.00001 -0.00001 2.06186 R19 2.66507 0.00000 0.00000 -0.00001 -0.00001 2.66506 R20 2.66507 0.00000 0.00000 -0.00001 -0.00001 2.66506 R21 2.06186 0.00000 0.00000 0.00001 0.00001 2.06186 R22 2.62094 0.00000 0.00000 0.00001 0.00001 2.62094 R23 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R24 2.06040 0.00000 0.00000 0.00000 0.00000 2.06039 A1 2.02730 0.00000 0.00000 -0.00002 -0.00002 2.02728 A2 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A3 1.89032 0.00000 0.00000 0.00002 0.00002 1.89034 A4 1.89790 0.00000 0.00000 0.00002 0.00002 1.89792 A5 1.89936 0.00000 0.00000 -0.00002 -0.00002 1.89935 A6 1.84025 0.00000 0.00000 0.00000 0.00000 1.84025 A7 1.96168 0.00000 0.00000 -0.00008 -0.00008 1.96160 A8 1.90656 0.00000 0.00000 0.00001 0.00001 1.90657 A9 1.91283 0.00000 0.00000 0.00003 0.00003 1.91285 A10 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A11 1.91529 0.00000 0.00000 0.00004 0.00004 1.91534 A12 1.84236 0.00000 0.00000 0.00001 0.00001 1.84237 A13 2.11223 0.00000 0.00000 0.00007 0.00007 2.11230 A14 2.01363 0.00000 0.00000 -0.00002 -0.00002 2.01361 A15 2.05806 0.00000 0.00000 -0.00007 -0.00007 2.05799 A16 2.11236 0.00000 0.00000 -0.00007 -0.00007 2.11229 A17 2.01359 0.00000 0.00000 0.00002 0.00002 2.01361 A18 2.05795 0.00000 0.00000 0.00005 0.00005 2.05800 A19 1.96155 0.00000 0.00000 0.00007 0.00007 1.96162 A20 1.92132 0.00000 0.00000 0.00000 0.00000 1.92131 A21 1.91536 0.00000 0.00000 -0.00003 -0.00003 1.91533 A22 1.90658 0.00000 0.00000 -0.00002 -0.00002 1.90656 A23 1.91287 0.00000 0.00000 -0.00002 -0.00002 1.91285 A24 1.84237 0.00000 0.00000 0.00000 0.00000 1.84237 A25 2.02725 0.00000 0.00000 0.00004 0.00004 2.02729 A26 1.89794 0.00000 0.00000 -0.00002 -0.00002 1.89792 A27 1.89934 0.00000 0.00000 0.00001 0.00001 1.89935 A28 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A29 1.89036 0.00000 0.00000 -0.00003 -0.00003 1.89033 A30 1.84025 0.00000 0.00000 0.00000 0.00000 1.84025 A31 2.09274 0.00000 0.00000 0.00003 0.00003 2.09277 A32 2.13918 0.00000 0.00000 -0.00005 -0.00005 2.13912 A33 2.04150 0.00000 0.00000 0.00003 0.00003 2.04154 A34 2.13908 0.00000 0.00000 0.00006 0.00006 2.13913 A35 2.09280 0.00000 0.00000 -0.00004 -0.00004 2.09276 A36 2.04156 0.00000 0.00000 -0.00003 -0.00003 2.04153 A37 2.12045 0.00000 0.00000 0.00001 0.00001 2.12046 A38 2.06804 0.00000 0.00000 -0.00001 -0.00001 2.06803 A39 2.07314 0.00000 0.00000 -0.00001 -0.00001 2.07313 A40 2.12047 0.00000 0.00000 -0.00001 -0.00001 2.12046 A41 2.06802 0.00000 0.00000 0.00001 0.00001 2.06803 A42 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 D1 -1.01958 0.00000 0.00000 -0.00071 -0.00071 -1.02028 D2 3.12573 0.00000 0.00000 -0.00066 -0.00066 3.12507 D3 1.11507 0.00000 0.00000 -0.00069 -0.00069 1.11439 D4 1.12862 0.00000 0.00000 -0.00069 -0.00069 1.12793 D5 -1.00926 0.00000 0.00000 -0.00064 -0.00064 -1.00990 D6 -3.01991 0.00000 0.00000 -0.00067 -0.00067 -3.02058 D7 3.12100 0.00000 0.00000 -0.00068 -0.00068 3.12032 D8 0.98312 0.00000 0.00000 -0.00064 -0.00064 0.98249 D9 -1.02753 0.00000 0.00000 -0.00067 -0.00067 -1.02820 D10 -0.00104 0.00000 0.00000 0.00113 0.00113 0.00010 D11 2.14810 0.00000 0.00000 0.00114 0.00114 2.14925 D12 -2.13889 0.00000 0.00000 0.00113 0.00113 -2.13776 D13 -2.15018 0.00000 0.00000 0.00113 0.00113 -2.14905 D14 -0.00104 0.00000 0.00000 0.00114 0.00114 0.00010 D15 1.99515 0.00000 0.00000 0.00113 0.00113 1.99628 D16 2.13683 0.00000 0.00000 0.00113 0.00113 2.13795 D17 -1.99722 0.00000 0.00000 0.00114 0.00114 -1.99608 D18 -0.00103 0.00000 0.00000 0.00113 0.00113 0.00010 D19 3.01061 0.00000 0.00000 -0.00011 -0.00011 3.01049 D20 -0.60471 0.00000 0.00000 -0.00016 -0.00016 -0.60486 D21 -1.14306 0.00000 0.00000 -0.00016 -0.00016 -1.14321 D22 1.52482 0.00000 0.00000 -0.00020 -0.00020 1.52462 D23 0.87735 0.00000 0.00000 -0.00012 -0.00012 0.87723 D24 -2.73796 0.00000 0.00000 -0.00017 -0.00017 -2.73813 D25 0.30245 0.00000 0.00000 -0.00017 -0.00017 0.30228 D26 -2.68486 0.00000 0.00000 -0.00023 -0.00023 -2.68509 D27 -2.35383 0.00000 0.00000 -0.00014 -0.00014 -2.35397 D28 0.94204 0.00000 0.00000 -0.00019 -0.00019 0.94185 D29 -3.01042 0.00000 0.00000 -0.00009 -0.00009 -3.01051 D30 1.14330 0.00000 0.00000 -0.00012 -0.00012 1.14319 D31 -0.87716 0.00000 0.00000 -0.00009 -0.00009 -0.87725 D32 0.60496 0.00000 0.00000 -0.00012 -0.00012 0.60484 D33 -1.52451 0.00000 0.00000 -0.00014 -0.00014 -1.52464 D34 2.73822 0.00000 0.00000 -0.00011 -0.00011 2.73810 D35 2.68527 0.00000 0.00000 -0.00021 -0.00021 2.68505 D36 -0.30216 0.00000 0.00000 -0.00015 -0.00015 -0.30231 D37 -0.94168 0.00000 0.00000 -0.00020 -0.00020 -0.94189 D38 2.35408 0.00000 0.00000 -0.00013 -0.00013 2.35394 D39 1.02090 0.00000 0.00000 -0.00074 -0.00074 1.02016 D40 -1.12732 0.00000 0.00000 -0.00074 -0.00074 -1.12806 D41 -3.11972 0.00000 0.00000 -0.00072 -0.00072 -3.12044 D42 -3.12448 0.00000 0.00000 -0.00071 -0.00071 -3.12519 D43 1.01049 0.00000 0.00000 -0.00071 -0.00071 1.00978 D44 -0.98191 0.00000 0.00000 -0.00069 -0.00069 -0.98260 D45 -1.11377 0.00000 0.00000 -0.00074 -0.00074 -1.11451 D46 3.02120 0.00000 0.00000 -0.00074 -0.00074 3.02046 D47 1.02880 0.00000 0.00000 -0.00072 -0.00072 1.02808 D48 0.68513 0.00000 0.00000 -0.00001 -0.00001 0.68512 D49 -2.68089 0.00000 0.00000 0.00004 0.00004 -2.68085 D50 -2.30644 0.00000 0.00000 -0.00006 -0.00006 -2.30650 D51 0.61072 0.00000 0.00000 -0.00001 -0.00001 0.61071 D52 -0.68513 0.00000 0.00000 0.00001 0.00001 -0.68512 D53 2.68080 0.00000 0.00000 0.00006 0.00006 2.68086 D54 2.30655 0.00000 0.00000 -0.00006 -0.00006 2.30649 D55 -0.61071 0.00000 0.00000 0.00000 0.00000 -0.61072 D56 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D57 -2.91665 0.00000 0.00000 0.00009 0.00009 -2.91656 D58 2.91650 0.00000 0.00000 0.00008 0.00008 2.91658 D59 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002160 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-6.525586D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C10H14|JHT114|06-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.2760815737,1.435239682,0.3723696596|C,-2.56 63365144,0.8533059773,-0.2224483932|C,-3.7869977658,1.2488054594,0.560 2812918|C,-3.7001429568,3.3363327186,0.7122057923|C,-2.4459573307,3.73 84074019,-0.0119765573|C,-1.2122650285,2.9715430744,0.4851505196|H,-5. 1978645228,0.195701971,-0.6793441436|H,-1.1161730468,0.9974206086,1.37 78883066|H,-2.4828895011,-0.2528430956,-0.265388292|C,-5.0633647887,0. 9516115714,0.0958947488|C,-4.944621414,3.8020478288,0.3029837432|H,-2. 2708919356,4.8283576345,0.1051929061|H,-1.0239563941,3.2434704934,1.54 29393964|C,-6.139026076,3.094455904,0.5512550425|C,-6.1965775172,1.712 3475587,0.4509128796|H,-5.0113453286,4.6704094247,-0.3542582078|H,-7.0 717034025,3.6553144433,0.6170558595|H,-7.1728296037,1.2269455066,0.440 7806146|H,-3.5703281312,3.0814412146,1.7697486563|H,-3.6425064338,1.33 65799792,1.6426909296|H,-2.6730640314,1.1849365467,-1.2762175836|H,-0. 4216642127,1.0859048827,-0.2407605969|H,-0.3276389882,3.3347317316,-0. 0747785036|H,-2.5729872217,3.572763762,-1.1020270683||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0871624|RMSD=3.022e-009|RMSF=2.117e-006|ZeroPo int=0.1981427|Thermal=0.2070729|Dipole=0.5739045,-0.0157039,-0.1135284 |DipoleDeriv=-0.2931133,0.1065642,0.0429927,0.0988279,-0.1278998,0.044 6635,0.0482185,0.0229307,-0.2514791,-0.1996324,0.0374532,-0.0036468,0. 1702209,-0.3800387,0.0097674,0.0644645,-0.0398783,-0.339704,0.0680209, -0.1746731,-0.1196258,-0.2910351,0.065539,-0.0372824,-0.1914779,0.1124 814,-0.0651144,0.1082934,0.186681,-0.0889168,0.3130784,0.0317519,0.063 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:23:47 2018.