Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19076. 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\6pi_ pdt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/14=-1,18=20,19=15,26=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 -4.25788 -1.20946 0.00026 C -2.88508 -1.20946 0.00026 C -2.11795 -0.1369 0.00023 C -2.98331 1.36574 0.00068 C -4.30242 1.21016 0.00079 C -4.97393 0.01218 0.0005 H -0.15296 -0.90386 0.00001 H -4.57249 -1.75838 -0.86264 H -2.59882 -1.78189 -0.85722 C -0.7003 0.05065 -0.00001 C -2.12629 2.48539 0.00075 H -4.66157 1.74014 -0.85655 H -5.60667 0.00627 -0.86235 C -0.81242 2.48299 0.00049 C -0.05832 1.22355 0.00001 H -2.69074 3.42993 0.00101 H -0.25173 3.42932 0.00031 H 1.04131 1.25001 -0.00017 H -2.90566 1.78403 -0.98111 H -2.24592 0.4886 -0.85842 H -2.59882 -1.78182 0.85779 H -4.57249 -1.75871 0.86295 H -5.60674 0.0059 0.86329 H -4.66136 1.73961 0.85854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(1,22) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3187 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,21) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.734 estimate D2E/DX2 ! ! R9 R(3,10) 1.43 estimate D2E/DX2 ! ! R10 R(3,20) 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.3283 estimate D2E/DX2 ! ! R12 R(4,11) 1.41 estimate D2E/DX2 ! ! R13 R(4,19) 1.07 estimate D2E/DX2 ! ! R14 R(5,6) 1.3733 estimate D2E/DX2 ! ! R15 R(5,12) 1.07 estimate D2E/DX2 ! ! R16 R(5,24) 1.07 estimate D2E/DX2 ! ! R17 R(6,13) 1.07 estimate D2E/DX2 ! ! R18 R(6,23) 1.07 estimate D2E/DX2 ! ! R19 R(7,10) 1.1003 estimate D2E/DX2 ! ! R20 R(10,15) 1.3371 estimate D2E/DX2 ! ! R21 R(11,14) 1.3139 estimate D2E/DX2 ! ! R22 R(11,16) 1.1003 estimate D2E/DX2 ! ! R23 R(14,15) 1.4679 estimate D2E/DX2 ! ! R24 R(14,17) 1.1 estimate D2E/DX2 ! ! R25 R(15,18) 1.0999 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.0997 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.0997 estimate D2E/DX2 ! ! A4 A(6,1,8) 107.0997 estimate D2E/DX2 ! ! A5 A(6,1,22) 107.0997 estimate D2E/DX2 ! ! A6 A(8,1,22) 107.4819 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.5735 estimate D2E/DX2 ! ! A8 A(1,2,9) 105.5173 estimate D2E/DX2 ! ! A9 A(1,2,21) 105.5173 estimate D2E/DX2 ! ! A10 A(3,2,9) 106.2295 estimate D2E/DX2 ! ! A11 A(3,2,21) 106.229 estimate D2E/DX2 ! ! A12 A(9,2,21) 106.5294 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.4891 estimate D2E/DX2 ! ! A14 A(2,3,10) 133.1095 estimate D2E/DX2 ! ! A15 A(2,3,20) 113.9491 estimate D2E/DX2 ! ! A16 A(4,3,10) 112.4013 estimate D2E/DX2 ! ! A17 A(4,3,20) 55.5246 estimate D2E/DX2 ! ! A18 A(10,3,20) 92.3937 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.2106 estimate D2E/DX2 ! ! A20 A(3,4,11) 112.6307 estimate D2E/DX2 ! ! A21 A(3,4,19) 107.596 estimate D2E/DX2 ! ! A22 A(5,4,11) 134.1587 estimate D2E/DX2 ! ! A23 A(5,4,19) 96.7733 estimate D2E/DX2 ! ! A24 A(11,4,19) 69.238 estimate D2E/DX2 ! ! A25 A(4,5,6) 125.9989 estimate D2E/DX2 ! ! A26 A(4,5,12) 105.9772 estimate D2E/DX2 ! ! A27 A(4,5,24) 105.977 estimate D2E/DX2 ! ! A28 A(6,5,12) 105.532 estimate D2E/DX2 ! ! A29 A(6,5,24) 105.532 estimate D2E/DX2 ! ! A30 A(12,5,24) 106.537 estimate D2E/DX2 ! ! A31 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A32 A(1,6,13) 107.1055 estimate D2E/DX2 ! ! A33 A(1,6,23) 107.1055 estimate D2E/DX2 ! ! A34 A(5,6,13) 107.1055 estimate D2E/DX2 ! ! A35 A(5,6,23) 107.1055 estimate D2E/DX2 ! ! A36 A(13,6,23) 107.4859 estimate D2E/DX2 ! ! A37 A(3,10,7) 112.2953 estimate D2E/DX2 ! ! A38 A(3,10,15) 126.2299 estimate D2E/DX2 ! ! A39 A(7,10,15) 121.4748 estimate D2E/DX2 ! ! A40 A(4,11,14) 127.327 estimate D2E/DX2 ! ! A41 A(4,11,16) 111.7057 estimate D2E/DX2 ! ! A42 A(14,11,16) 120.9673 estimate D2E/DX2 ! ! A43 A(11,14,15) 121.0165 estimate D2E/DX2 ! ! A44 A(11,14,17) 120.5415 estimate D2E/DX2 ! ! A45 A(15,14,17) 118.442 estimate D2E/DX2 ! ! A46 A(10,15,14) 120.3945 estimate D2E/DX2 ! ! A47 A(10,15,18) 120.0726 estimate D2E/DX2 ! ! A48 A(14,15,18) 119.533 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.013 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -123.7372 estimate D2E/DX2 ! ! D3 D(6,1,2,21) 123.7105 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 122.46 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.2642 estimate D2E/DX2 ! ! D6 D(8,1,2,21) -113.8165 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -122.486 estimate D2E/DX2 ! ! D8 D(22,1,2,9) 113.7899 estimate D2E/DX2 ! ! D9 D(22,1,2,21) 1.2375 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D11 D(2,1,6,13) 122.465 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -122.4708 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -122.4759 estimate D2E/DX2 ! ! D14 D(8,1,6,13) -0.008 estimate D2E/DX2 ! ! D15 D(8,1,6,23) 115.0562 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 122.4701 estimate D2E/DX2 ! ! D17 D(22,1,6,13) -115.0621 estimate D2E/DX2 ! ! D18 D(22,1,6,23) 0.0022 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.0183 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -179.9876 estimate D2E/DX2 ! ! D21 D(1,2,3,20) -61.408 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 123.4373 estimate D2E/DX2 ! ! D23 D(9,2,3,10) -56.5686 estimate D2E/DX2 ! ! D24 D(9,2,3,20) 62.011 estimate D2E/DX2 ! ! D25 D(21,2,3,4) -123.4002 estimate D2E/DX2 ! ! D26 D(21,2,3,10) 56.5939 estimate D2E/DX2 ! ! D27 D(21,2,3,20) 175.1735 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -0.0098 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 179.9945 estimate D2E/DX2 ! ! D30 D(2,3,4,19) -105.7111 estimate D2E/DX2 ! ! D31 D(10,3,4,5) 179.9949 estimate D2E/DX2 ! ! D32 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D33 D(10,3,4,19) 74.2935 estimate D2E/DX2 ! ! D34 D(20,3,4,5) 103.1881 estimate D2E/DX2 ! ! D35 D(20,3,4,11) -76.8076 estimate D2E/DX2 ! ! D36 D(20,3,4,19) -2.5132 estimate D2E/DX2 ! ! D37 D(2,3,10,7) -0.0114 estimate D2E/DX2 ! ! D38 D(2,3,10,15) -179.9988 estimate D2E/DX2 ! ! D39 D(4,3,10,7) 179.9828 estimate D2E/DX2 ! ! D40 D(4,3,10,15) -0.0046 estimate D2E/DX2 ! ! D41 D(20,3,10,7) -126.5697 estimate D2E/DX2 ! ! D42 D(20,3,10,15) 53.4429 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -0.0043 estimate D2E/DX2 ! ! D44 D(3,4,5,12) -123.5289 estimate D2E/DX2 ! ! D45 D(3,4,5,24) 123.5202 estimate D2E/DX2 ! ! D46 D(11,4,5,6) 179.9902 estimate D2E/DX2 ! ! D47 D(11,4,5,12) 56.4655 estimate D2E/DX2 ! ! D48 D(11,4,5,24) -56.4854 estimate D2E/DX2 ! ! D49 D(19,4,5,6) 112.4638 estimate D2E/DX2 ! ! D50 D(19,4,5,12) -11.0609 estimate D2E/DX2 ! ! D51 D(19,4,5,24) -124.0118 estimate D2E/DX2 ! ! D52 D(3,4,11,14) 0.0015 estimate D2E/DX2 ! ! D53 D(3,4,11,16) 179.9985 estimate D2E/DX2 ! ! D54 D(5,4,11,14) -179.9929 estimate D2E/DX2 ! ! D55 D(5,4,11,16) 0.004 estimate D2E/DX2 ! ! D56 D(19,4,11,14) -101.0809 estimate D2E/DX2 ! ! D57 D(19,4,11,16) 78.916 estimate D2E/DX2 ! ! D58 D(4,5,6,1) 0.0108 estimate D2E/DX2 ! ! D59 D(4,5,6,13) -122.4571 estimate D2E/DX2 ! ! D60 D(4,5,6,23) 122.4787 estimate D2E/DX2 ! ! D61 D(12,5,6,1) 123.7244 estimate D2E/DX2 ! ! D62 D(12,5,6,13) 1.2565 estimate D2E/DX2 ! ! D63 D(12,5,6,23) -113.8077 estimate D2E/DX2 ! ! D64 D(24,5,6,1) -123.7024 estimate D2E/DX2 ! ! D65 D(24,5,6,13) 113.8297 estimate D2E/DX2 ! ! D66 D(24,5,6,23) -1.2345 estimate D2E/DX2 ! ! D67 D(3,10,15,14) 0.0091 estimate D2E/DX2 ! ! D68 D(3,10,15,18) 179.9993 estimate D2E/DX2 ! ! D69 D(7,10,15,14) -179.9772 estimate D2E/DX2 ! ! D70 D(7,10,15,18) 0.013 estimate D2E/DX2 ! ! D71 D(4,11,14,15) 0.0026 estimate D2E/DX2 ! ! D72 D(4,11,14,17) 179.9837 estimate D2E/DX2 ! ! D73 D(16,11,14,15) -179.9941 estimate D2E/DX2 ! ! D74 D(16,11,14,17) -0.013 estimate D2E/DX2 ! ! D75 D(11,14,15,10) -0.008 estimate D2E/DX2 ! ! D76 D(11,14,15,18) -179.9983 estimate D2E/DX2 ! ! D77 D(17,14,15,10) -179.9895 estimate D2E/DX2 ! ! D78 D(17,14,15,18) 0.0203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.257876 -1.209456 0.000263 2 6 0 -2.885075 -1.209456 0.000263 3 6 0 -2.117950 -0.136898 0.000225 4 6 0 -2.983312 1.365743 0.000676 5 6 0 -4.302423 1.210158 0.000787 6 6 0 -4.973928 0.012183 0.000497 7 1 0 -0.152955 -0.903862 0.000013 8 1 0 -4.572494 -1.758380 -0.862638 9 1 0 -2.598820 -1.781892 -0.857219 10 6 0 -0.700301 0.050646 -0.000007 11 6 0 -2.126289 2.485391 0.000746 12 1 0 -4.661570 1.740142 -0.856552 13 1 0 -5.606669 0.006273 -0.862350 14 6 0 -0.812424 2.482987 0.000485 15 6 0 -0.058319 1.223549 0.000009 16 1 0 -2.690745 3.429932 0.001006 17 1 0 -0.251732 3.429318 0.000307 18 1 0 1.041309 1.250014 -0.000173 19 1 0 -2.905657 1.784027 -0.981112 20 1 0 -2.245918 0.488598 -0.858424 21 1 0 -2.598820 -1.781821 0.857792 22 1 0 -4.572494 -1.758711 0.862953 23 1 0 -5.606745 0.005898 0.863285 24 1 0 -4.661358 1.739609 0.858544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.393672 1.318660 0.000000 4 C 2.873355 2.577072 1.734008 0.000000 5 C 2.420024 2.804177 2.566415 1.328256 0.000000 6 C 1.416027 2.419857 2.859867 2.407214 1.373340 7 H 4.116281 2.749158 2.109369 3.627950 4.656948 8 H 1.070000 1.973144 3.065702 3.609842 3.103331 9 H 1.953312 1.070000 1.916364 3.285030 3.548352 10 C 3.774149 2.522122 1.430000 2.634695 3.784145 11 C 4.265626 3.771956 2.622302 1.410000 2.522258 12 H 3.097940 3.548267 3.275264 1.921345 1.070000 13 H 2.010308 3.103090 3.596623 3.078145 1.973677 14 C 5.050275 4.234385 2.927148 2.441513 3.714860 15 C 4.853432 3.729620 2.468379 2.928447 4.244126 16 H 4.896920 4.643456 3.612530 2.084819 2.743156 17 H 6.129226 5.334109 4.025005 3.423429 4.618741 18 H 5.842120 4.633086 3.450281 4.026285 5.343882 19 H 3.428197 3.150311 2.296402 1.070000 1.801224 20 H 2.769243 2.007300 1.070000 1.432196 2.342671 21 H 1.953312 1.070000 1.916358 3.284759 3.548050 22 H 1.070000 1.973144 3.065838 3.609881 3.103297 23 H 2.010308 3.103124 3.596798 3.078259 1.973677 24 H 3.097810 3.548072 3.275197 1.921342 1.070000 6 7 8 9 10 6 C 0.000000 7 H 4.907232 0.000000 8 H 2.010235 4.583306 0.000000 9 H 3.097664 2.736428 1.973822 0.000000 10 C 4.273800 1.100306 4.360113 2.774415 0.000000 11 C 3.771712 3.921872 4.973827 4.378252 2.821599 12 H 1.953956 5.296420 3.499662 4.081625 4.390867 13 H 1.070000 5.595981 2.045365 3.499245 4.981772 14 C 4.839730 3.450455 5.733437 4.702771 2.434923 15 C 5.062670 2.129514 5.478489 4.027612 1.337102 16 H 4.110224 5.022165 5.586184 5.282812 3.921918 17 H 5.828889 4.334305 6.806311 5.779349 3.408319 18 H 6.141279 2.462813 6.427213 4.814303 2.114637 19 H 2.894950 3.970481 3.916763 3.581239 2.971662 20 H 2.899441 2.656380 3.234484 2.297752 1.821432 21 H 3.097506 2.736576 2.618362 1.715011 2.774550 22 H 2.010235 4.583422 1.725591 2.618190 4.360316 23 H 1.070000 5.596135 2.676035 3.899223 4.982014 24 H 1.953956 5.296292 3.899525 4.427062 4.390863 11 12 13 14 15 11 C 0.000000 12 H 2.778130 0.000000 13 H 4.359359 1.974728 0.000000 14 C 1.313866 4.012761 5.464739 0.000000 15 C 2.422549 4.710678 5.745399 1.467944 0.000000 16 H 1.100349 2.734035 4.579240 2.103519 3.434792 17 H 2.098799 4.799394 6.413794 1.099963 2.214233 18 H 3.399976 5.787611 6.818054 2.226331 1.099946 19 H 1.436445 1.760872 3.235734 2.415306 3.063343 20 H 2.177078 2.720614 3.395188 2.601964 2.462245 21 H 4.378003 4.426979 3.899144 4.702634 4.027677 22 H 4.973904 3.899565 2.676071 5.733583 5.478716 23 H 4.359523 2.618932 1.725635 5.464971 5.745690 24 H 2.778235 1.715096 2.619073 4.012876 4.710772 16 17 18 19 20 16 H 0.000000 17 H 2.439012 0.000000 18 H 4.322068 2.534033 0.000000 19 H 1.928665 3.273146 4.101946 0.000000 20 H 3.096439 3.655411 3.481697 1.458919 0.000000 21 H 5.282509 5.779279 4.814423 4.023803 2.867881 22 H 5.586229 6.806525 6.427457 4.327807 3.664218 23 H 4.579366 6.414101 6.818358 3.722824 3.806894 24 H 2.734206 4.799634 5.787704 2.543383 3.216731 21 22 23 24 21 H 0.000000 22 H 1.973816 0.000000 23 H 3.499083 2.045365 0.000000 24 H 4.080997 3.499451 1.974723 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 -2.329151 0.715481 -0.012556 2 6 0 -1.146033 1.411759 -0.009151 3 6 0 0.059093 0.876527 -0.016909 4 6 0 0.075431 -0.857328 -0.033094 5 6 0 -1.140328 -1.392293 -0.035070 6 6 0 -2.326656 -0.700483 -0.025613 7 1 0 1.363581 2.534117 -0.004888 8 1 0 -2.876596 1.021153 0.854490 9 1 0 -1.187567 2.042501 0.854180 10 6 0 1.375984 1.433927 -0.014856 11 6 0 1.381917 -1.387544 -0.041162 12 1 0 -1.178946 -2.038942 0.816549 13 1 0 -2.872854 -1.024123 0.835680 14 6 0 2.513023 -0.719089 -0.037621 15 6 0 2.524153 0.748748 -0.023885 16 1 0 1.374519 -2.487821 -0.051363 17 1 0 3.476218 -1.250243 -0.044609 18 1 0 3.485266 1.283665 -0.021215 19 1 0 0.356911 -1.187298 0.945062 20 1 0 0.268158 0.264808 0.835729 21 1 0 -1.191730 2.057962 -0.860757 22 1 0 -2.880989 1.037056 -0.871022 23 1 0 -2.877336 -1.008219 -0.889876 24 1 0 -1.183234 -2.022851 -0.898467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7459535 1.1638436 0.8381349 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.401458288081 1.352063360477 -0.023727237571 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 -2.165689047194 2.667837329467 -0.017292474600 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 0.111670280221 1.656396745482 -0.031952919064 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 0.142544461098 -1.620114611037 -0.062537905991 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 -2.154908392295 -2.631051526863 -0.066271844457 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 -4.396743284481 -1.323721892121 -0.048400777185 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 2.576794025675 4.788787934970 -0.009236146063 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 -5.435979187822 1.929699077001 1.614752429233 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 -2.244176070109 3.859766986539 1.614165662323 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 2.600233648538 2.709728506744 -0.028074283434 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 2.611445247624 -2.622077931960 -0.077785276070 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 -2.227884576615 -3.853041152715 1.543053463241 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 -5.428907826066 -1.935311140877 1.579207010898 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 4.748925777712 -1.358881444418 -0.071092525963 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 4.769957899727 1.414929585001 -0.045136857823 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 2.597464943257 -4.701300197120 -0.097062400547 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 6.569100101961 -2.362617646836 -0.084298640616 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 6.586198989030 2.425776029360 -0.040090856020 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 0.674464958363 -2.243668751644 1.785908196215 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 0.506744454542 0.500415290532 1.579299845685 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 -2.252044173420 3.888985367938 -1.626594314301 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 -5.444280869494 1.959751937577 -1.645993491781 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 -5.437376280139 -1.905257806978 -1.681621856926 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 -2.235988306390 -3.822634652380 -1.697856288402 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 312.8646260670 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) = 0.409446828561 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0115 ********************************************************************** 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 -- -1.24718 -1.13117 -1.08594 -0.98334 -0.96882 Alpha occ. eigenvalues -- -0.84229 -0.82987 -0.76648 -0.67750 -0.66882 Alpha occ. eigenvalues -- -0.62809 -0.61166 -0.58445 -0.56089 -0.55010 Alpha occ. eigenvalues -- -0.51875 -0.51310 -0.50528 -0.48181 -0.44587 Alpha occ. eigenvalues -- -0.43825 -0.43590 -0.42309 -0.39031 -0.37784 Alpha occ. eigenvalues -- -0.34953 -0.27755 Alpha virt. eigenvalues -- 0.02548 0.07553 0.09291 0.13465 0.15142 Alpha virt. eigenvalues -- 0.15706 0.16733 0.17856 0.18422 0.18765 Alpha virt. eigenvalues -- 0.18877 0.20186 0.20745 0.20901 0.21053 Alpha virt. eigenvalues -- 0.21513 0.22141 0.22652 0.23138 0.23250 Alpha virt. eigenvalues -- 0.23757 0.23927 0.24070 0.24911 0.25460 Alpha virt. eigenvalues -- 0.25668 0.27003 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.24718 -1.13117 -1.08594 -0.98334 -0.96882 1 1 C 1S 0.24072 0.41188 -0.11673 0.20158 -0.23058 2 1PX 0.07117 0.04327 -0.08515 -0.10140 -0.01063 3 1PY -0.03931 -0.02293 -0.14292 -0.11146 -0.09749 4 1PZ 0.00469 -0.00203 -0.00400 -0.00449 -0.00027 5 2 C 1S 0.26049 0.29470 -0.38873 -0.16994 -0.12969 6 1PX 0.01860 -0.11146 -0.06727 -0.12902 0.16717 7 1PY -0.07973 -0.04158 -0.00419 -0.00904 -0.00141 8 1PZ 0.01268 -0.00587 -0.01099 -0.01077 0.00521 9 3 C 1S 0.30011 -0.02978 -0.36450 -0.18694 0.21871 10 1PX -0.03859 -0.16169 0.02121 0.12282 0.15826 11 1PY -0.06313 0.07891 -0.09507 -0.00200 0.04582 12 1PZ 0.04740 -0.02649 -0.03230 -0.02935 0.02196 13 4 C 1S 0.42461 -0.26584 0.12820 -0.19953 -0.07749 14 1PX -0.03683 -0.15195 -0.12967 0.08870 -0.16974 15 1PY -0.00757 0.04459 -0.15976 0.01082 0.09473 16 1PZ 0.07157 -0.05747 0.00099 -0.04116 -0.01864 17 5 C 1S 0.37380 0.04510 0.40773 -0.07135 0.18726 18 1PX 0.05332 -0.16607 -0.03072 -0.18289 -0.09428 19 1PY 0.07462 0.05080 -0.01756 0.00905 0.00795 20 1PZ 0.02610 -0.01888 0.00574 -0.01691 -0.00622 21 6 C 1S 0.27442 0.32097 0.26106 0.29413 0.11823 22 1PX 0.09048 -0.00290 0.06915 -0.08153 0.05979 23 1PY 0.01490 0.08972 -0.12316 0.04995 -0.13336 24 1PZ 0.00708 -0.00330 -0.00033 -0.00392 -0.00217 25 7 H 1S 0.03793 -0.02976 -0.10744 0.04867 0.18156 26 8 H 1S 0.09284 0.17398 -0.05375 0.10012 -0.11417 27 9 H 1S 0.10370 0.12054 -0.18045 -0.07704 -0.05699 28 10 C 1S 0.13135 -0.14387 -0.27888 0.18206 0.44208 29 1PX -0.05074 -0.02439 0.06086 0.18029 0.01990 30 1PY -0.05547 0.07211 0.04754 -0.06840 -0.03126 31 1PZ 0.01268 -0.00775 -0.00974 -0.00747 0.00876 32 11 C 1S 0.23840 -0.34926 -0.00176 0.16532 -0.39675 33 1PX -0.09362 0.03767 -0.07286 0.21354 -0.04351 34 1PY 0.05418 -0.07235 -0.05917 0.07453 0.01252 35 1PZ 0.03269 -0.02978 0.00355 -0.01533 -0.01624 36 12 H 1S 0.16394 -0.00220 0.19218 -0.03576 0.07635 37 13 H 1S 0.10824 0.13276 0.11936 0.14505 0.05549 38 14 C 1S 0.10394 -0.23008 -0.10241 0.42579 -0.21324 39 1PX -0.07283 0.10753 0.02350 -0.03986 0.09260 40 1PY -0.00090 0.00501 -0.04248 0.05758 0.16865 41 1PZ 0.00964 -0.00990 -0.00119 -0.00167 -0.00402 42 15 C 1S 0.07536 -0.16250 -0.16617 0.40863 0.25439 43 1PX -0.05081 0.06364 0.07731 -0.04489 -0.11327 44 1PY -0.01863 0.04073 -0.00699 -0.06479 0.14813 45 1PZ 0.00543 -0.00454 -0.00417 -0.00126 0.00512 46 16 H 1S 0.08500 -0.12116 0.02929 0.03976 -0.17921 47 17 H 1S 0.02168 -0.06371 -0.02770 0.16331 -0.09378 48 18 H 1S 0.01329 -0.04115 -0.04777 0.15278 0.10107 49 19 H 1S 0.24551 -0.19362 0.06573 -0.09262 -0.10005 50 20 H 1S 0.22951 -0.10585 -0.14347 -0.09549 0.09283 51 21 H 1S 0.09220 0.12463 -0.16966 -0.06682 -0.06167 52 22 H 1S 0.08844 0.17506 -0.05113 0.10309 -0.11436 53 23 H 1S 0.10204 0.13605 0.11807 0.14864 0.05611 54 24 H 1S 0.13798 0.01738 0.18338 -0.01831 0.08273 6 7 8 9 10 O O O O O Eigenvalues -- -0.84229 -0.82987 -0.76648 -0.67750 -0.66882 1 1 C 1S -0.26590 0.16822 -0.03402 -0.18462 0.11945 2 1PX 0.17423 0.03715 -0.03914 0.07814 -0.09766 3 1PY 0.10187 0.21971 0.06846 -0.04863 0.10732 4 1PZ -0.01203 -0.00576 -0.02611 0.19295 0.29625 5 2 C 1S 0.27510 0.10243 0.08874 0.15769 -0.10304 6 1PX 0.12832 -0.25431 -0.00436 0.09369 -0.11333 7 1PY 0.08309 0.06091 0.18258 0.10273 0.02117 8 1PZ -0.01630 -0.01972 -0.04180 0.15246 0.23803 9 3 C 1S 0.03204 -0.30786 -0.08224 -0.09048 -0.01597 10 1PX -0.20363 -0.04362 0.10022 -0.19477 0.17744 11 1PY 0.14179 -0.00404 0.28299 0.04111 0.03457 12 1PZ -0.04360 -0.05486 -0.08303 0.09011 0.15080 13 4 C 1S -0.17060 0.13312 -0.14114 -0.04432 -0.12114 14 1PX -0.17732 -0.11722 0.13608 0.22117 -0.14632 15 1PY -0.04225 -0.19698 -0.23634 -0.04735 -0.01004 16 1PZ -0.07830 -0.00227 -0.05940 0.19884 0.16937 17 5 C 1S 0.27478 0.14276 0.04541 -0.15471 0.10705 18 1PX -0.08618 0.24046 -0.08761 -0.16628 0.04104 19 1PY -0.08532 -0.07409 -0.17633 -0.02215 -0.10148 20 1PZ -0.03456 0.00310 -0.03532 0.25077 0.29583 21 6 C 1S -0.07277 -0.28846 0.03580 0.16754 -0.13350 22 1PX 0.16274 0.08163 -0.05956 -0.12678 0.05146 23 1PY -0.22335 0.06370 -0.10928 -0.14359 0.02037 24 1PZ -0.01834 -0.00336 -0.02468 0.23237 0.31797 25 7 H 1S -0.04699 0.04606 0.26146 -0.07184 0.08875 26 8 H 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-0.06151 49 19 H 1S 0.00577 0.12921 -0.15733 -0.09988 0.13284 50 20 H 1S 0.03902 -0.02269 0.05800 -0.25200 0.03878 51 21 H 1S 0.11463 0.11613 -0.23040 0.08336 0.00396 52 22 H 1S 0.10313 0.17812 -0.11994 -0.17393 -0.07890 53 23 H 1S 0.08602 0.14125 0.08198 -0.12025 0.18418 54 24 H 1S 0.14473 0.00598 0.26821 -0.07543 -0.04482 16 17 18 19 20 O O O O O Eigenvalues -- -0.51875 -0.51310 -0.50528 -0.48181 -0.44587 1 1 C 1S 0.02036 0.10439 -0.07462 -0.00525 0.01472 2 1PX 0.19684 0.01700 -0.22302 -0.28223 -0.17257 3 1PY 0.15240 -0.00937 0.26369 -0.01636 0.00026 4 1PZ 0.09956 0.01421 0.02622 -0.04146 0.27658 5 2 C 1S -0.01869 -0.04507 -0.01815 -0.08727 -0.02143 6 1PX -0.27000 0.09637 0.00367 0.08861 0.16146 7 1PY -0.02575 -0.29143 0.11273 0.32609 0.03622 8 1PZ -0.12653 0.00116 -0.14713 0.03218 -0.26033 9 3 C 1S 0.02903 0.05792 0.05336 0.00927 0.01806 10 1PX 0.26635 -0.17786 -0.05882 0.16270 -0.09642 11 1PY -0.06858 0.03805 -0.26407 0.10803 0.05109 12 1PZ -0.14685 -0.00827 -0.06405 0.04161 -0.14093 13 4 C 1S 0.07889 -0.05031 0.16037 -0.02744 -0.03020 14 1PX 0.22949 0.25381 -0.08966 -0.13027 0.04847 15 1PY 0.07005 0.02667 0.25309 0.02539 0.02036 16 1PZ -0.16101 -0.00925 -0.14457 0.02183 0.14614 17 5 C 1S -0.01143 0.03765 -0.00709 0.09075 0.01638 18 1PX -0.25585 -0.15651 0.08438 -0.09433 -0.15138 19 1PY 0.13568 -0.26648 0.01895 0.32458 0.03975 20 1PZ -0.04523 -0.01422 -0.00846 0.04967 -0.31323 21 6 C 1S 0.03694 -0.08457 -0.03870 0.01440 -0.02068 22 1PX 0.23663 0.07806 -0.22223 0.30371 0.15270 23 1PY -0.15540 0.04351 -0.27342 0.02292 -0.01383 24 1PZ 0.17155 -0.00179 0.16470 -0.02753 0.08722 25 7 H 1S 0.05540 0.26224 0.01142 -0.02069 -0.06700 26 8 H 1S 0.02603 0.04926 0.12508 0.08195 0.25780 27 9 H 1S -0.08371 -0.15012 -0.04114 0.12376 -0.15925 28 10 C 1S 0.04374 -0.03697 -0.05278 -0.09046 -0.00286 29 1PX -0.24763 -0.06753 0.14475 -0.21818 0.09587 30 1PY 0.04157 0.38559 0.05578 0.03126 -0.07854 31 1PZ -0.09224 -0.00760 -0.06137 0.03017 0.05593 32 11 C 1S 0.02823 0.04967 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26 27 28 29 30 O O V V V Eigenvalues -- -0.34953 -0.27755 0.02548 0.07553 0.09291 1 1 C 1S -0.01767 -0.00301 -0.00247 0.02439 0.02284 2 1PX -0.03202 0.00425 -0.00224 0.04724 0.05930 3 1PY -0.08019 0.01790 0.00155 0.03644 0.06804 4 1PZ -0.09093 0.04493 -0.00049 0.00229 0.00457 5 2 C 1S 0.00475 -0.01061 0.00739 -0.00092 -0.01930 6 1PX -0.01808 -0.01497 0.00773 0.01590 -0.00366 7 1PY 0.10023 0.00514 -0.00709 0.01002 0.04181 8 1PZ 0.21614 -0.12870 -0.00101 -0.00411 0.00894 9 3 C 1S 0.04208 -0.00012 -0.01327 -0.14724 -0.11858 10 1PX 0.01864 -0.00216 -0.01033 -0.02154 -0.00642 11 1PY -0.25989 0.02930 0.00258 0.37292 0.41220 12 1PZ -0.37002 0.47181 -0.07198 0.12329 0.25378 13 4 C 1S 0.08365 -0.07198 0.01388 0.18356 0.08949 14 1PX 0.02346 0.00306 -0.01927 0.02287 -0.00321 15 1PY 0.32022 -0.23364 0.13618 0.44464 0.44367 16 1PZ -0.25857 -0.31286 -0.15926 0.07453 -0.06337 17 5 C 1S 0.01374 0.03148 0.01389 0.00697 0.03949 18 1PX 0.00111 0.06282 0.01228 -0.00970 0.03297 19 1PY -0.10329 0.06485 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44 45 41 1PZ 1.04219 42 15 C 1S 0.00000 1.09739 43 1PX 0.00000 0.00000 1.04857 44 1PY 0.00000 0.00000 0.00000 0.98770 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.11429 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 0.85119 47 17 H 1S 0.00000 0.85302 48 18 H 1S 0.00000 0.00000 0.84883 49 19 H 1S 0.00000 0.00000 0.00000 0.82275 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.76489 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 0.84856 52 22 H 1S 0.00000 0.86240 53 23 H 1S 0.00000 0.00000 0.86197 54 24 H 1S 0.00000 0.00000 0.00000 0.83801 Gross orbital populations: 1 1 1 C 1S 1.02860 2 1PX 1.05861 3 1PY 1.01154 4 1PZ 1.15449 5 2 C 1S 1.00406 6 1PX 0.99347 7 1PY 1.10367 8 1PZ 1.16028 9 3 C 1S 1.02561 10 1PX 0.97677 11 1PY 0.88012 12 1PZ 1.36316 13 4 C 1S 1.03153 14 1PX 0.95982 15 1PY 0.96582 16 1PZ 1.19223 17 5 C 1S 1.01082 18 1PX 1.00346 19 1PY 1.10904 20 1PZ 1.16853 21 6 C 1S 1.02759 22 1PX 1.04214 23 1PY 1.02200 24 1PZ 1.15473 25 7 H 1S 0.86218 26 8 H 1S 0.86995 27 9 H 1S 0.86393 28 10 C 1S 1.09657 29 1PX 0.96097 30 1PY 1.06308 31 1PZ 0.95100 32 11 C 1S 1.08115 33 1PX 0.97335 34 1PY 1.08429 35 1PZ 1.04973 36 12 H 1S 0.86737 37 13 H 1S 0.86992 38 14 C 1S 1.09198 39 1PX 1.03310 40 1PY 0.99156 41 1PZ 1.04219 42 15 C 1S 1.09739 43 1PX 1.04857 44 1PY 0.98770 45 1PZ 1.11429 46 16 H 1S 0.85119 47 17 H 1S 0.85302 48 18 H 1S 0.84883 49 19 H 1S 0.82275 50 20 H 1S 0.76489 51 21 H 1S 0.84856 52 22 H 1S 0.86240 53 23 H 1S 0.86197 54 24 H 1S 0.83801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253246 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.261480 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245658 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149403 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.291848 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.246458 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 0.862178 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869955 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.071607 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.188527 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867370 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 0.869921 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.158828 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.247966 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851189 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853024 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848829 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 0.822746 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.764889 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848562 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862402 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861970 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838010 Mulliken charges: 1 1 C -0.253246 2 C -0.261480 3 C -0.245658 4 C -0.149403 5 C -0.291848 6 C -0.246458 7 H 0.137822 8 H 0.130045 9 H 0.136065 10 C -0.071607 11 C -0.188527 12 H 0.132630 13 H 0.130079 14 C -0.158828 15 C -0.247966 16 H 0.148811 17 H 0.146976 18 H 0.151171 19 H 0.177254 20 H 0.235111 21 H 0.151438 22 H 0.137598 23 H 0.138030 24 H 0.161990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014397 2 C 0.026023 3 C -0.010548 4 C 0.027851 5 C 0.002772 6 C 0.021651 10 C 0.066215 11 C -0.039715 14 C -0.011852 15 C -0.096794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4459 Y= -1.0473 Z= 1.8438 Tot= 2.5665 N-N= 3.128646260670D+02 E-N=-5.547609650725D+02 KE=-3.556165662406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.247176 -1.284948 2 O -1.131169 -1.157258 3 O -1.085936 -1.120681 4 O -0.983341 -1.004283 5 O -0.968817 -0.986559 6 O -0.842291 -0.853904 7 O -0.829867 -0.834341 8 O -0.766484 -0.783112 9 O -0.677499 -0.693588 10 O -0.668825 -0.684679 11 O -0.628094 -0.621272 12 O -0.611655 -0.594023 13 O -0.584452 -0.605938 14 O -0.560888 -0.571363 15 O -0.550099 -0.584485 16 O -0.518755 -0.490982 17 O -0.513101 -0.520900 18 O -0.505282 -0.508187 19 O -0.481813 -0.491454 20 O -0.445867 -0.469232 21 O -0.438250 -0.442847 22 O -0.435899 -0.446174 23 O -0.423085 -0.455886 24 O -0.390311 -0.423263 25 O -0.377839 -0.423922 26 O -0.349527 -0.394792 27 O -0.277546 -0.332758 28 V 0.025478 -0.281859 29 V 0.075529 -0.258627 30 V 0.092914 -0.247387 31 V 0.134653 -0.256757 32 V 0.151416 -0.209430 33 V 0.157060 -0.205060 34 V 0.167331 -0.214649 35 V 0.178561 -0.189502 36 V 0.184221 -0.208330 37 V 0.187647 -0.238507 38 V 0.188768 -0.219547 39 V 0.201855 -0.243815 40 V 0.207448 -0.251639 41 V 0.209008 -0.190607 42 V 0.210528 -0.238617 43 V 0.215125 -0.196714 44 V 0.221409 -0.245383 45 V 0.226520 -0.237163 46 V 0.231376 -0.238629 47 V 0.232499 -0.228798 48 V 0.237569 -0.226240 49 V 0.239265 -0.224640 50 V 0.240701 -0.207029 51 V 0.249109 -0.212957 52 V 0.254602 -0.221986 53 V 0.256676 -0.239915 54 V 0.270033 -0.230588 Total kinetic energy from orbitals=-3.556165662406D+01 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 -0.093021756 -0.064001672 -0.000527925 2 6 0.056790881 -0.144468715 0.020554686 3 6 0.070589117 0.197261097 -0.000984496 4 6 0.144964216 -0.039074463 0.046272792 5 6 -0.111872804 0.106877184 0.042674644 6 6 -0.100053325 -0.048236468 -0.000340308 7 1 0.004498953 0.002144615 0.000918745 8 1 -0.017015617 -0.025068692 -0.024015097 9 1 0.017756889 -0.032648395 -0.030917678 10 6 0.040926126 -0.033828206 0.034320646 11 6 0.017979553 0.106637893 0.087059648 12 1 -0.024231285 0.029547954 -0.029068474 13 1 -0.030145849 -0.002620218 -0.024017260 14 6 0.059146278 0.000628435 0.001926571 15 6 0.012812233 0.016420155 0.000508535 16 1 0.003089895 0.009203867 0.004422231 17 1 0.000850700 -0.006518353 -0.001806009 18 1 -0.007572395 0.004396406 -0.000795142 19 1 -0.011350754 -0.017304257 -0.127831121 20 1 0.016985936 -0.029327322 -0.112746563 21 1 0.016949185 -0.032458909 0.032014544 22 1 -0.016853350 -0.024738456 0.024465140 23 1 -0.029810647 -0.002798599 0.024562447 24 1 -0.021412181 0.029975121 0.033349442 ------------------------------------------------------------------- Cartesian Forces: Max 0.197261097 RMS 0.054962516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.244715342 RMS 0.043621563 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01405 0.01789 0.01969 0.02176 0.02189 Eigenvalues --- 0.02326 0.02426 0.02498 0.02593 0.02688 Eigenvalues --- 0.02870 0.03566 0.04005 0.04447 0.04559 Eigenvalues --- 0.05018 0.05639 0.06062 0.06097 0.06240 Eigenvalues --- 0.06495 0.06564 0.06623 0.09853 0.10298 Eigenvalues --- 0.10303 0.11319 0.11353 0.11902 0.13274 Eigenvalues --- 0.13548 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17579 0.22000 0.22101 0.22139 0.22511 Eigenvalues --- 0.23049 0.23624 0.33644 0.33648 0.33686 Eigenvalues --- 0.33688 0.34976 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39519 0.41426 0.42873 Eigenvalues --- 0.47367 0.49553 0.55954 0.57935 0.60789 Eigenvalues --- 0.61426 RFO step: Lambda=-3.55197994D-01 EMin= 1.40518843D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.05256318 RMS(Int)= 0.00047470 Iteration 2 RMS(Cart)= 0.00043859 RMS(Int)= 0.00012021 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00012021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.19881 0.00000 0.11069 0.11072 2.70494 R2 2.67590 0.13948 0.00000 0.08601 0.08616 2.76206 R3 2.02201 0.03723 0.00000 0.02443 0.02443 2.04644 R4 2.02201 0.03738 0.00000 0.02453 0.02453 2.04653 R5 2.49191 0.22825 0.00000 0.11072 0.11061 2.60251 R6 2.02201 0.04699 0.00000 0.03084 0.03084 2.05284 R7 2.02201 0.04755 0.00000 0.03120 0.03120 2.05321 R8 3.27680 0.05491 0.00000 0.04781 0.04775 3.32455 R9 2.70231 0.05209 0.00000 0.03135 0.03136 2.73367 R10 2.02201 0.07130 0.00000 0.04679 0.04679 2.06879 R11 2.51004 0.24472 0.00000 0.12227 0.12225 2.63229 R12 2.66451 0.13247 0.00000 0.08029 0.08035 2.74486 R13 2.02201 0.10970 0.00000 0.07198 0.07198 2.09399 R14 2.59524 0.19414 0.00000 0.10883 0.10896 2.70419 R15 2.02201 0.04606 0.00000 0.03022 0.03022 2.05223 R16 2.02201 0.04875 0.00000 0.03199 0.03199 2.05399 R17 2.02201 0.03721 0.00000 0.02442 0.02442 2.04642 R18 2.02201 0.03745 0.00000 0.02458 0.02458 2.04658 R19 2.07928 0.00038 0.00000 0.00026 0.00026 2.07954 R20 2.52676 0.02476 0.00000 0.01211 0.01205 2.53880 R21 2.48285 0.05708 0.00000 0.02841 0.02838 2.51123 R22 2.07936 0.00632 0.00000 0.00436 0.00436 2.08372 R23 2.77401 0.00102 0.00000 0.00119 0.00110 2.77511 R24 2.07863 -0.00517 0.00000 -0.00357 -0.00357 2.07506 R25 2.07860 -0.00746 0.00000 -0.00515 -0.00515 2.07345 A1 2.10096 -0.00017 0.00000 0.00188 0.00203 2.10300 A2 1.86924 0.00215 0.00000 0.00232 0.00225 1.87149 A3 1.86924 0.00313 0.00000 0.00224 0.00219 1.87143 A4 1.86924 0.00548 0.00000 0.00548 0.00535 1.87459 A5 1.86924 -0.00625 0.00000 -0.00729 -0.00727 1.86197 A6 1.87591 -0.00517 0.00000 -0.00568 -0.00565 1.87026 A7 2.19167 -0.01174 0.00000 -0.01103 -0.01116 2.18051 A8 1.84162 0.01368 0.00000 0.01342 0.01335 1.85498 A9 1.84162 -0.00323 0.00000 -0.00325 -0.00306 1.83856 A10 1.85405 -0.00168 0.00000 -0.00138 -0.00125 1.85281 A11 1.85405 0.00952 0.00000 0.00897 0.00893 1.86298 A12 1.85929 -0.00695 0.00000 -0.00728 -0.00729 1.85200 A13 1.99821 0.01265 0.00000 0.01013 0.00998 2.00820 A14 2.32320 -0.02223 0.00000 -0.01570 -0.01582 2.30738 A15 1.98879 -0.00638 0.00000 -0.00986 -0.01050 1.97829 A16 1.96177 0.00958 0.00000 0.00557 0.00550 1.96728 A17 0.96909 0.03758 0.00000 0.04435 0.04450 1.01358 A18 1.61257 0.00676 0.00000 0.00527 0.00547 1.61805 A19 1.97590 0.02415 0.00000 0.01599 0.01568 1.99157 A20 1.96578 -0.02192 0.00000 -0.01527 -0.01510 1.95068 A21 1.87790 -0.01650 0.00000 -0.01650 -0.01635 1.86155 A22 2.34151 -0.00223 0.00000 -0.00072 -0.00081 2.34070 A23 1.68901 -0.01241 0.00000 -0.01102 -0.01078 1.67824 A24 1.20843 0.03503 0.00000 0.03926 0.03925 1.24768 A25 2.19910 -0.02162 0.00000 -0.01726 -0.01716 2.18193 A26 1.84965 0.00912 0.00000 0.00766 0.00762 1.85727 A27 1.84965 0.00914 0.00000 0.00821 0.00821 1.85786 A28 1.84188 0.00475 0.00000 0.00370 0.00378 1.84566 A29 1.84188 0.00730 0.00000 0.00576 0.00569 1.84757 A30 1.85942 -0.00845 0.00000 -0.00823 -0.00826 1.85117 A31 2.10053 -0.00327 0.00000 0.00028 0.00055 2.10108 A32 1.86934 0.00266 0.00000 0.00207 0.00199 1.87134 A33 1.86934 -0.00174 0.00000 -0.00311 -0.00320 1.86614 A34 1.86934 0.00403 0.00000 0.00360 0.00351 1.87285 A35 1.86934 0.00322 0.00000 0.00202 0.00194 1.87129 A36 1.87598 -0.00555 0.00000 -0.00582 -0.00578 1.87020 A37 1.95992 0.00422 0.00000 0.00554 0.00555 1.96548 A38 2.20313 0.00190 0.00000 -0.00150 -0.00154 2.20159 A39 2.12013 -0.00612 0.00000 -0.00404 -0.00402 2.11611 A40 2.22228 -0.01379 0.00000 -0.00954 -0.00948 2.21279 A41 1.94963 0.01456 0.00000 0.01187 0.01184 1.96147 A42 2.11128 -0.00077 0.00000 -0.00233 -0.00236 2.10891 A43 2.11214 0.00858 0.00000 0.00872 0.00863 2.12077 A44 2.10385 -0.00007 0.00000 -0.00046 -0.00041 2.10343 A45 2.06720 -0.00850 0.00000 -0.00827 -0.00822 2.05898 A46 2.10128 0.01566 0.00000 0.01202 0.01186 2.11314 A47 2.09566 -0.00307 0.00000 -0.00160 -0.00155 2.09411 A48 2.08624 -0.01259 0.00000 -0.01042 -0.01037 2.07588 D1 -0.00023 -0.00971 0.00000 -0.01154 -0.01149 -0.01172 D2 -2.15962 -0.01201 0.00000 -0.01459 -0.01445 -2.17407 D3 2.15916 -0.00859 0.00000 -0.01068 -0.01055 2.14861 D4 2.13733 -0.00039 0.00000 -0.00057 -0.00058 2.13675 D5 -0.02206 -0.00268 0.00000 -0.00361 -0.00354 -0.02561 D6 -1.98647 0.00074 0.00000 0.00030 0.00036 -1.98611 D7 -2.13778 -0.00379 0.00000 -0.00491 -0.00495 -2.14273 D8 1.98601 -0.00608 0.00000 -0.00796 -0.00791 1.97810 D9 0.02160 -0.00266 0.00000 -0.00405 -0.00401 0.01759 D10 -0.00005 0.00099 0.00000 0.00101 0.00097 0.00092 D11 2.13742 0.00648 0.00000 0.00799 0.00799 2.14540 D12 -2.13752 0.00053 0.00000 0.00079 0.00074 -2.13678 D13 -2.13761 -0.00673 0.00000 -0.00845 -0.00846 -2.14606 D14 -0.00014 -0.00123 0.00000 -0.00146 -0.00144 -0.00158 D15 2.00811 -0.00719 0.00000 -0.00867 -0.00868 1.99943 D16 2.13751 -0.00040 0.00000 -0.00102 -0.00100 2.13651 D17 -2.00821 0.00509 0.00000 0.00597 0.00602 -2.00219 D18 0.00004 -0.00086 0.00000 -0.00124 -0.00122 -0.00118 D19 0.00032 0.01100 0.00000 0.01308 0.01317 0.01349 D20 -3.14138 -0.01352 0.00000 -0.01700 -0.01680 3.12501 D21 -1.07177 -0.03291 0.00000 -0.03686 -0.03660 -1.10837 D22 2.15439 0.01982 0.00000 0.02242 0.02240 2.17679 D23 -0.98731 -0.00470 0.00000 -0.00766 -0.00757 -0.99488 D24 1.08230 -0.02409 0.00000 -0.02752 -0.02737 1.05492 D25 -2.15374 0.01542 0.00000 0.01752 0.01753 -2.13621 D26 0.98775 -0.00910 0.00000 -0.01256 -0.01244 0.97531 D27 3.05735 -0.02850 0.00000 -0.03241 -0.03224 3.02511 D28 -0.00017 -0.00476 0.00000 -0.00552 -0.00569 -0.00586 D29 3.14150 -0.02055 0.00000 -0.02535 -0.02552 3.11597 D30 -1.84501 0.00780 0.00000 0.00908 0.00891 -1.83610 D31 3.14150 0.01460 0.00000 0.01823 0.01838 -3.12331 D32 -0.00001 -0.00119 0.00000 -0.00160 -0.00146 -0.00147 D33 1.29667 0.02716 0.00000 0.03283 0.03297 1.32964 D34 1.80097 -0.00878 0.00000 -0.01032 -0.01000 1.79097 D35 -1.34055 -0.02457 0.00000 -0.03015 -0.02983 -1.37038 D36 -0.04386 0.00378 0.00000 0.00428 0.00460 -0.03927 D37 -0.00020 0.01025 0.00000 0.01316 0.01296 0.01276 D38 -3.14157 0.01414 0.00000 0.01780 0.01758 -3.12399 D39 3.14129 -0.01388 0.00000 -0.01645 -0.01647 3.12482 D40 -0.00008 -0.00998 0.00000 -0.01181 -0.01185 -0.01194 D41 -2.20906 0.02871 0.00000 0.03395 0.03416 -2.17490 D42 0.93275 0.03260 0.00000 0.03859 0.03878 0.97153 D43 -0.00007 -0.00288 0.00000 -0.00374 -0.00364 -0.00372 D44 -2.15599 -0.00179 0.00000 -0.00313 -0.00313 -2.15911 D45 2.15583 -0.00016 0.00000 -0.00072 -0.00074 2.15510 D46 3.14142 0.01743 0.00000 0.02177 0.02201 -3.11976 D47 0.98551 0.01853 0.00000 0.02238 0.02253 1.00803 D48 -0.98586 0.02015 0.00000 0.02480 0.02492 -0.96094 D49 1.96286 -0.02051 0.00000 -0.02315 -0.02305 1.93981 D50 -0.19305 -0.01942 0.00000 -0.02254 -0.02253 -0.21558 D51 -2.16441 -0.01779 0.00000 -0.02013 -0.02014 -2.18456 D52 0.00003 0.01002 0.00000 0.01212 0.01192 0.01195 D53 3.14157 0.00713 0.00000 0.00877 0.00860 -3.13302 D54 -3.14147 -0.01020 0.00000 -0.01329 -0.01329 3.12842 D55 0.00007 -0.01309 0.00000 -0.01663 -0.01661 -0.01654 D56 -1.76420 0.00964 0.00000 0.01227 0.01232 -1.75188 D57 1.37734 0.00675 0.00000 0.00893 0.00900 1.38634 D58 0.00019 0.00493 0.00000 0.00622 0.00620 0.00638 D59 -2.13728 0.00010 0.00000 -0.00003 -0.00009 -2.13737 D60 2.13766 0.00299 0.00000 0.00395 0.00393 2.14159 D61 2.15940 0.00579 0.00000 0.00736 0.00741 2.16681 D62 0.02193 0.00095 0.00000 0.00111 0.00112 0.02305 D63 -1.98632 0.00385 0.00000 0.00510 0.00515 -1.98117 D64 -2.15901 0.00136 0.00000 0.00209 0.00213 -2.15688 D65 1.98670 -0.00347 0.00000 -0.00416 -0.00416 1.98255 D66 -0.02155 -0.00058 0.00000 -0.00017 -0.00013 -0.02168 D67 0.00016 0.01315 0.00000 0.01571 0.01578 0.01594 D68 3.14158 0.00314 0.00000 0.00360 0.00364 -3.13797 D69 -3.14119 0.01738 0.00000 0.02075 0.02076 -3.12044 D70 0.00023 0.00737 0.00000 0.00863 0.00862 0.00885 D71 0.00005 -0.00830 0.00000 -0.00995 -0.00996 -0.00992 D72 3.14131 -0.00512 0.00000 -0.00606 -0.00602 3.13529 D73 -3.14149 -0.00517 0.00000 -0.00632 -0.00639 3.13531 D74 -0.00023 -0.00199 0.00000 -0.00243 -0.00245 -0.00267 D75 -0.00014 -0.00383 0.00000 -0.00464 -0.00457 -0.00471 D76 -3.14156 0.00612 0.00000 0.00741 0.00744 -3.13412 D77 -3.14141 -0.00695 0.00000 -0.00845 -0.00842 3.13335 D78 0.00035 0.00300 0.00000 0.00360 0.00359 0.00394 Item Value Threshold Converged? Maximum Force 0.244715 0.000450 NO RMS Force 0.043622 0.000300 NO Maximum Displacement 0.173795 0.001800 NO RMS Displacement 0.052475 0.001200 NO Predicted change in Energy=-1.481328D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.302055 -1.264545 0.002266 2 6 0 -2.870682 -1.257585 -0.000607 3 6 0 -2.087585 -0.124797 -0.014805 4 6 0 -2.974620 1.394473 -0.008559 5 6 0 -4.359454 1.244747 0.002587 6 6 0 -5.049837 -0.008696 0.004438 7 1 0 -0.100632 -0.885827 0.011140 8 1 0 -4.621790 -1.830460 -0.863898 9 1 0 -2.564965 -1.847234 -0.860221 10 6 0 -0.653619 0.065493 -0.001966 11 6 0 -2.081311 2.539659 0.010319 12 1 0 -4.733603 1.786055 -0.861346 13 1 0 -5.698637 -0.020409 -0.862532 14 6 0 -0.752702 2.512565 0.009402 15 6 0 -0.010853 1.245229 0.000324 16 1 0 -2.627016 3.497726 0.023124 17 1 0 -0.175917 3.446907 0.018894 18 1 0 1.086020 1.272044 0.007075 19 1 0 -2.907808 1.805553 -1.035408 20 1 0 -2.211493 0.476975 -0.920902 21 1 0 -2.578675 -1.828943 0.876200 22 1 0 -4.618318 -1.816220 0.878894 23 1 0 -5.686741 -0.022569 0.880257 24 1 0 -4.720274 1.783851 0.874703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431392 0.000000 3 C 2.490621 1.377189 0.000000 4 C 2.971965 2.654106 1.759276 0.000000 5 C 2.509949 2.911721 2.652799 1.392949 0.000000 6 C 1.461622 2.511665 2.964588 2.505110 1.430997 7 H 4.218466 2.794910 2.127868 3.668783 4.762036 8 H 1.082928 2.034659 3.170559 3.720883 3.205701 9 H 2.025066 1.086318 1.977223 3.376657 3.677632 10 C 3.883311 2.581842 1.446594 2.674561 3.888943 11 C 4.404967 3.878439 2.664582 1.452518 2.620457 12 H 3.199722 3.670843 3.371854 1.993641 1.085993 13 H 2.060629 3.204816 3.710692 3.186131 2.035304 14 C 5.183099 4.324346 2.956041 2.487443 3.823096 15 C 4.971255 3.800355 2.487974 2.967535 4.348601 16 H 5.048308 4.761609 3.662663 2.132019 2.842125 17 H 6.262833 5.421659 4.051257 3.470732 4.727764 18 H 5.955305 4.696230 3.467479 4.062515 5.445544 19 H 3.527916 3.233420 2.332519 1.108092 1.870618 20 H 2.873252 2.071272 1.094758 1.502177 2.460903 21 H 2.013043 1.086512 1.984735 3.366004 3.658134 22 H 1.082979 2.034656 3.172415 3.714548 3.194440 23 H 2.056873 3.198652 3.710190 3.186472 2.034229 24 H 3.198244 3.665718 3.371233 1.994762 1.086927 6 7 8 9 10 6 C 0.000000 7 H 5.026334 0.000000 8 H 2.063020 4.700946 0.000000 9 H 3.209742 2.785051 2.056897 0.000000 10 C 4.396849 1.100444 4.481512 2.836965 0.000000 11 C 3.912326 3.956899 5.129935 4.498511 2.856563 12 H 2.017602 5.418912 3.618244 4.231287 4.510559 13 H 1.082920 5.731485 2.106154 3.627286 5.118610 14 C 4.982183 3.460386 5.881697 4.800874 2.449104 15 C 5.192658 2.132974 5.609588 4.102115 1.343476 16 H 4.262090 5.059477 5.758081 5.417818 3.959186 17 H 5.974655 4.333396 6.956703 5.874379 3.415055 18 H 6.268097 2.462634 6.554634 4.879733 2.117118 19 H 2.993504 4.027286 4.023399 3.673021 3.029386 20 H 3.024619 2.679864 3.337219 2.351717 1.854922 21 H 3.190597 2.788995 2.683704 1.736571 2.840054 22 H 2.053783 4.693412 1.742854 2.691049 4.476114 23 H 1.083005 5.718845 2.728492 4.012998 5.110616 24 H 2.019702 5.404999 4.011941 4.565096 4.500999 11 12 13 14 15 11 C 0.000000 12 H 2.891777 0.000000 13 H 4.516732 2.048073 0.000000 14 C 1.328885 4.139274 5.624811 0.000000 15 C 2.441812 4.831080 5.890437 1.468525 0.000000 16 H 1.102656 2.854788 4.753580 2.117495 3.452329 17 H 2.110379 4.930087 6.580246 1.098074 2.207936 18 H 3.411575 5.906469 6.961194 2.218062 1.097222 19 H 1.521695 1.834177 3.339573 2.497194 3.127148 20 H 2.266890 2.842231 3.522921 2.671548 2.506330 21 H 4.481273 4.553130 4.003517 4.788968 4.100170 22 H 5.115126 4.002263 2.724810 5.868337 5.601168 23 H 4.507874 2.685660 1.742831 5.615161 5.881946 24 H 2.877940 1.736101 2.688965 4.125700 4.820093 16 17 18 19 20 16 H 0.000000 17 H 2.451630 0.000000 18 H 4.329037 2.514489 0.000000 19 H 2.015636 3.356908 4.161979 0.000000 20 H 3.191988 3.721195 3.516657 1.504356 0.000000 21 H 5.394764 5.860275 4.878677 4.119725 2.946465 22 H 5.738959 6.940824 6.544992 4.439328 3.780319 23 H 4.742264 6.568744 6.950450 3.838524 3.946019 24 H 2.836245 4.914199 5.893028 2.633255 3.350538 21 22 23 24 21 H 0.000000 22 H 2.039685 0.000000 23 H 3.594869 2.087753 0.000000 24 H 4.199849 3.601516 2.048716 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 -2.401200 0.744708 -0.017066 2 6 0 -1.163297 1.463353 -0.011831 3 6 0 0.085551 0.882864 -0.003973 4 6 0 0.089751 -0.876315 -0.021982 5 6 0 -1.180314 -1.448230 -0.034446 6 6 0 -2.410268 -0.716837 -0.028986 7 1 0 1.413702 2.545252 -0.021430 8 1 0 -2.961731 1.065062 0.852365 9 1 0 -1.196484 2.120869 0.852262 10 6 0 1.418476 1.444833 -0.015685 11 6 0 1.439854 -1.411477 -0.047097 12 1 0 -1.227217 -2.110219 0.825177 13 1 0 -2.973996 -1.041000 0.836950 14 6 0 2.571893 -0.715479 -0.043761 15 6 0 2.570042 0.752923 -0.024869 16 1 0 1.454272 -2.513854 -0.067297 17 1 0 3.542309 -1.229132 -0.058598 18 1 0 3.529516 1.285162 -0.029955 19 1 0 0.357510 -1.203844 1.002176 20 1 0 0.285143 0.295143 0.897826 21 1 0 -1.202469 2.109757 -0.884263 22 1 0 -2.954963 1.066185 -0.890476 23 1 0 -2.968266 -1.021470 -0.905762 24 1 0 -1.220261 -2.089971 -0.910793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6301493 1.1025923 0.7965356 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 307.4154565267 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000504 0.000093 0.000560 Ang= 0.09 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) = 0.276321254280 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0078 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 -0.047116819 -0.028112794 -0.001124045 2 6 0.036755469 -0.082932721 0.019624715 3 6 0.019970250 0.148998047 -0.016030049 4 6 0.091095676 -0.026626155 0.016261826 5 6 -0.058818086 0.064760674 0.038407496 6 6 -0.046222461 -0.027482050 -0.000478801 7 1 0.002666191 0.002878557 0.000430494 8 1 -0.010570654 -0.015785816 -0.014671460 9 1 0.010789174 -0.020554880 -0.018201462 10 6 0.025217414 -0.026222864 0.033549863 11 6 0.005640197 0.063108199 0.074146622 12 1 -0.014525568 0.018492327 -0.016623120 13 1 -0.019047785 -0.001485172 -0.014725125 14 6 0.031784795 -0.004741485 0.001123588 15 6 0.003910345 0.009609120 0.001265786 16 1 0.003523716 0.002709700 0.003674960 17 1 -0.000121531 -0.005672076 -0.001900714 18 1 -0.006112389 0.003715726 -0.001006540 19 1 -0.009838522 -0.023494257 -0.087375924 20 1 0.011471784 -0.031983511 -0.086800210 21 1 0.011395642 -0.019809638 0.019700871 22 1 -0.010031578 -0.016318764 0.015307735 23 1 -0.018954698 -0.001433652 0.015385616 24 1 -0.012860565 0.018383486 0.020057878 ------------------------------------------------------------------- Cartesian Forces: Max 0.148998047 RMS 0.035718935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129045263 RMS 0.025119379 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.33D-01 DEPred=-1.48D-01 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8261D-01 Trust test= 8.99D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09747224 RMS(Int)= 0.00483745 Iteration 2 RMS(Cart)= 0.00807873 RMS(Int)= 0.00068148 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00068143 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00068143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70494 0.10812 0.22144 0.00000 0.22160 2.92654 R2 2.76206 0.07810 0.17232 0.00000 0.17304 2.93511 R3 2.04644 0.02311 0.04886 0.00000 0.04886 2.09530 R4 2.04653 0.02363 0.04905 0.00000 0.04905 2.09559 R5 2.60251 0.12426 0.22121 0.00000 0.22064 2.82315 R6 2.05284 0.02860 0.06167 0.00000 0.06167 2.11451 R7 2.05321 0.02938 0.06241 0.00000 0.06241 2.11562 R8 3.32455 0.01631 0.09550 0.00000 0.09527 3.41982 R9 2.73367 0.02734 0.06272 0.00000 0.06278 2.79644 R10 2.06879 0.05296 0.09357 0.00000 0.09357 2.16236 R11 2.63229 0.12905 0.24451 0.00000 0.24443 2.87672 R12 2.74486 0.06975 0.16069 0.00000 0.16100 2.90586 R13 2.09399 0.07166 0.14397 0.00000 0.14397 2.23796 R14 2.70419 0.10628 0.21791 0.00000 0.21849 2.92268 R15 2.05223 0.02745 0.06045 0.00000 0.06045 2.11268 R16 2.05399 0.02948 0.06398 0.00000 0.06398 2.11797 R17 2.04642 0.02322 0.04883 0.00000 0.04883 2.09525 R18 2.04658 0.02361 0.04915 0.00000 0.04915 2.09573 R19 2.07954 -0.00114 0.00052 0.00000 0.00052 2.08006 R20 2.53880 0.00993 0.02409 0.00000 0.02372 2.56252 R21 2.51123 0.02864 0.05676 0.00000 0.05660 2.56783 R22 2.08372 0.00065 0.00872 0.00000 0.00872 2.09244 R23 2.77511 -0.00378 0.00219 0.00000 0.00170 2.77681 R24 2.07506 -0.00491 -0.00714 0.00000 -0.00714 2.06792 R25 2.07345 -0.00603 -0.01030 0.00000 -0.01030 2.06315 A1 2.10300 0.00129 0.00407 0.00000 0.00489 2.10789 A2 1.87149 0.00077 0.00450 0.00000 0.00409 1.87558 A3 1.87143 0.00122 0.00438 0.00000 0.00412 1.87555 A4 1.87459 0.00419 0.01070 0.00000 0.00995 1.88454 A5 1.86197 -0.00493 -0.01454 0.00000 -0.01440 1.84757 A6 1.87026 -0.00320 -0.01130 0.00000 -0.01113 1.85913 A7 2.18051 -0.01240 -0.02232 0.00000 -0.02296 2.15755 A8 1.85498 0.01138 0.02671 0.00000 0.02625 1.88123 A9 1.83856 -0.00162 -0.00613 0.00000 -0.00506 1.83350 A10 1.85281 -0.00025 -0.00249 0.00000 -0.00171 1.85110 A11 1.86298 0.00824 0.01786 0.00000 0.01759 1.88057 A12 1.85200 -0.00514 -0.01458 0.00000 -0.01463 1.83737 A13 2.00820 0.01005 0.01997 0.00000 0.01898 2.02718 A14 2.30738 -0.01988 -0.03163 0.00000 -0.03223 2.27516 A15 1.97829 -0.00781 -0.02099 0.00000 -0.02453 1.95376 A16 1.96728 0.00935 0.01101 0.00000 0.01060 1.97788 A17 1.01358 0.03161 0.08899 0.00000 0.08981 1.10340 A18 1.61805 0.00870 0.01095 0.00000 0.01177 1.62982 A19 1.99157 0.01867 0.03135 0.00000 0.02968 2.02125 A20 1.95068 -0.01068 -0.03019 0.00000 -0.02918 1.92150 A21 1.86155 -0.01338 -0.03270 0.00000 -0.03185 1.82970 A22 2.34070 -0.00831 -0.00162 0.00000 -0.00234 2.33836 A23 1.67824 -0.00954 -0.02155 0.00000 -0.02018 1.65806 A24 1.24768 0.02836 0.07850 0.00000 0.07842 1.32610 A25 2.18193 -0.01793 -0.03432 0.00000 -0.03370 2.14824 A26 1.85727 0.00616 0.01524 0.00000 0.01499 1.87227 A27 1.85786 0.00744 0.01643 0.00000 0.01645 1.87431 A28 1.84566 0.00482 0.00755 0.00000 0.00800 1.85365 A29 1.84757 0.00611 0.01138 0.00000 0.01099 1.85856 A30 1.85117 -0.00603 -0.01651 0.00000 -0.01665 1.83452 A31 2.10108 0.00020 0.00110 0.00000 0.00248 2.10356 A32 1.87134 0.00164 0.00398 0.00000 0.00357 1.87490 A33 1.86614 -0.00182 -0.00641 0.00000 -0.00689 1.85925 A34 1.87285 0.00179 0.00702 0.00000 0.00654 1.87940 A35 1.87129 0.00094 0.00389 0.00000 0.00350 1.87479 A36 1.87020 -0.00333 -0.01156 0.00000 -0.01137 1.85883 A37 1.96548 0.00570 0.01111 0.00000 0.01120 1.97668 A38 2.20159 -0.00350 -0.00308 0.00000 -0.00331 2.19828 A39 2.11611 -0.00221 -0.00805 0.00000 -0.00796 2.10815 A40 2.21279 -0.01071 -0.01897 0.00000 -0.01866 2.19414 A41 1.96147 0.00996 0.02368 0.00000 0.02351 1.98499 A42 2.10891 0.00074 -0.00473 0.00000 -0.00489 2.10402 A43 2.12077 0.00672 0.01726 0.00000 0.01670 2.13747 A44 2.10343 -0.00037 -0.00083 0.00000 -0.00057 2.10286 A45 2.05898 -0.00637 -0.01644 0.00000 -0.01618 2.04280 A46 2.11314 0.00864 0.02371 0.00000 0.02281 2.13594 A47 2.09411 -0.00030 -0.00310 0.00000 -0.00283 2.09128 A48 2.07588 -0.00842 -0.02074 0.00000 -0.02047 2.05541 D1 -0.01172 -0.00817 -0.02298 0.00000 -0.02263 -0.03434 D2 -2.17407 -0.00943 -0.02890 0.00000 -0.02809 -2.20216 D3 2.14861 -0.00770 -0.02110 0.00000 -0.02034 2.12827 D4 2.13675 -0.00070 -0.00116 0.00000 -0.00122 2.13553 D5 -0.02561 -0.00196 -0.00708 0.00000 -0.00668 -0.03229 D6 -1.98611 -0.00023 0.00072 0.00000 0.00106 -1.98505 D7 -2.14273 -0.00342 -0.00990 0.00000 -0.01009 -2.15282 D8 1.97810 -0.00468 -0.01582 0.00000 -0.01555 1.96255 D9 0.01759 -0.00296 -0.00802 0.00000 -0.00781 0.00978 D10 0.00092 0.00075 0.00193 0.00000 0.00173 0.00265 D11 2.14540 0.00485 0.01597 0.00000 0.01592 2.16132 D12 -2.13678 0.00093 0.00148 0.00000 0.00125 -2.13553 D13 -2.14606 -0.00509 -0.01691 0.00000 -0.01694 -2.16301 D14 -0.00158 -0.00099 -0.00287 0.00000 -0.00276 -0.00433 D15 1.99943 -0.00491 -0.01736 0.00000 -0.01743 1.98200 D16 2.13651 -0.00102 -0.00200 0.00000 -0.00186 2.13465 D17 -2.00219 0.00308 0.01204 0.00000 0.01233 -1.98986 D18 -0.00118 -0.00084 -0.00244 0.00000 -0.00234 -0.00352 D19 0.01349 0.00940 0.02635 0.00000 0.02683 0.04033 D20 3.12501 -0.01216 -0.03359 0.00000 -0.03243 3.09258 D21 -1.10837 -0.02653 -0.07320 0.00000 -0.07161 -1.17998 D22 2.17679 0.01570 0.04480 0.00000 0.04465 2.22144 D23 -0.99488 -0.00586 -0.01514 0.00000 -0.01462 -1.00950 D24 1.05492 -0.02023 -0.05475 0.00000 -0.05380 1.00113 D25 -2.13621 0.01339 0.03506 0.00000 0.03502 -2.10119 D26 0.97531 -0.00817 -0.02488 0.00000 -0.02424 0.95106 D27 3.02511 -0.02254 -0.06449 0.00000 -0.06342 2.96169 D28 -0.00586 -0.00403 -0.01139 0.00000 -0.01236 -0.01822 D29 3.11597 -0.01789 -0.05105 0.00000 -0.05207 3.06391 D30 -1.83610 0.00646 0.01781 0.00000 0.01682 -1.81928 D31 -3.12331 0.01382 0.03675 0.00000 0.03760 -3.08571 D32 -0.00147 -0.00004 -0.00291 0.00000 -0.00211 -0.00358 D33 1.32964 0.02430 0.06595 0.00000 0.06678 1.39642 D34 1.79097 -0.00830 -0.02001 0.00000 -0.01811 1.77286 D35 -1.37038 -0.02216 -0.05967 0.00000 -0.05782 -1.42820 D36 -0.03927 0.00218 0.00919 0.00000 0.01107 -0.02820 D37 0.01276 0.00901 0.02592 0.00000 0.02477 0.03754 D38 -3.12399 0.01207 0.03515 0.00000 0.03387 -3.09013 D39 3.12482 -0.01214 -0.03294 0.00000 -0.03302 3.09180 D40 -0.01194 -0.00908 -0.02371 0.00000 -0.02393 -0.03586 D41 -2.17490 0.02487 0.06832 0.00000 0.06950 -2.10540 D42 0.97153 0.02792 0.07755 0.00000 0.07859 1.05012 D43 -0.00372 -0.00267 -0.00729 0.00000 -0.00675 -0.01047 D44 -2.15911 -0.00149 -0.00625 0.00000 -0.00623 -2.16535 D45 2.15510 -0.00069 -0.00147 0.00000 -0.00159 2.15351 D46 -3.11976 0.01516 0.04401 0.00000 0.04533 -3.07443 D47 1.00803 0.01635 0.04505 0.00000 0.04585 1.05388 D48 -0.96094 0.01714 0.04983 0.00000 0.05050 -0.91044 D49 1.93981 -0.01740 -0.04610 0.00000 -0.04553 1.89429 D50 -0.21558 -0.01622 -0.04507 0.00000 -0.04501 -0.26059 D51 -2.18456 -0.01542 -0.04029 0.00000 -0.04036 -2.22492 D52 0.01195 0.00773 0.02384 0.00000 0.02269 0.03463 D53 -3.13302 0.00513 0.01720 0.00000 0.01620 -3.11682 D54 3.12842 -0.00947 -0.02659 0.00000 -0.02661 3.10181 D55 -0.01654 -0.01208 -0.03322 0.00000 -0.03310 -0.04965 D56 -1.75188 0.01008 0.02463 0.00000 0.02492 -1.72696 D57 1.38634 0.00747 0.01799 0.00000 0.01843 1.40477 D58 0.00638 0.00444 0.01239 0.00000 0.01227 0.01865 D59 -2.13737 0.00041 -0.00019 0.00000 -0.00051 -2.13789 D60 2.14159 0.00293 0.00786 0.00000 0.00774 2.14932 D61 2.16681 0.00395 0.01482 0.00000 0.01511 2.18192 D62 0.02305 -0.00008 0.00225 0.00000 0.00233 0.02538 D63 -1.98117 0.00243 0.01029 0.00000 0.01058 -1.97059 D64 -2.15688 0.00179 0.00427 0.00000 0.00449 -2.15239 D65 1.98255 -0.00224 -0.00831 0.00000 -0.00829 1.97425 D66 -0.02168 0.00028 -0.00026 0.00000 -0.00004 -0.02172 D67 0.01594 0.01119 0.03155 0.00000 0.03188 0.04782 D68 -3.13797 0.00313 0.00728 0.00000 0.00748 -3.13049 D69 -3.12044 0.01447 0.04151 0.00000 0.04156 -3.07888 D70 0.00885 0.00641 0.01724 0.00000 0.01715 0.02600 D71 -0.00992 -0.00717 -0.01992 0.00000 -0.01998 -0.02990 D72 3.13529 -0.00442 -0.01204 0.00000 -0.01181 3.12347 D73 3.13531 -0.00438 -0.01278 0.00000 -0.01313 3.12218 D74 -0.00267 -0.00163 -0.00489 0.00000 -0.00496 -0.00763 D75 -0.00471 -0.00269 -0.00915 0.00000 -0.00879 -0.01350 D76 -3.13412 0.00524 0.01488 0.00000 0.01503 -3.11910 D77 3.13335 -0.00536 -0.01684 0.00000 -0.01666 3.11669 D78 0.00394 0.00256 0.00718 0.00000 0.00715 0.01110 Item Value Threshold Converged? Maximum Force 0.129045 0.000450 NO RMS Force 0.025119 0.000300 NO Maximum Displacement 0.342969 0.001800 NO RMS Displacement 0.104398 0.001200 NO Predicted change in Energy=-5.907519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387905 -1.373267 0.006581 2 6 0 -2.839396 -1.353508 -0.002071 3 6 0 -2.028436 -0.099672 -0.048105 4 6 0 -2.958335 1.452724 -0.029590 5 6 0 -4.474141 1.316940 0.006163 6 6 0 -5.199518 -0.049009 0.012419 7 1 0 0.000977 -0.849815 0.032120 8 1 0 -4.717885 -1.973015 -0.865666 9 1 0 -2.494419 -1.977142 -0.864699 10 6 0 -0.562086 0.095183 -0.006899 11 6 0 -1.991549 2.646964 0.031140 12 1 0 -4.878722 1.881077 -0.870159 13 1 0 -5.880129 -0.072882 -0.862536 14 6 0 -0.634883 2.570199 0.028211 15 6 0 0.082603 1.288131 0.001330 16 1 0 -2.499580 3.630033 0.070226 17 1 0 -0.027305 3.479863 0.057274 18 1 0 1.173829 1.315429 0.022525 19 1 0 -2.916140 1.844773 -1.146295 20 1 0 -2.140957 0.445871 -1.047647 21 1 0 -2.536261 -1.922607 0.913133 22 1 0 -4.708540 -1.929178 0.910958 23 1 0 -5.844476 -0.078246 0.914132 24 1 0 -4.839311 1.875146 0.906834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548659 0.000000 3 C 2.681814 1.493948 0.000000 4 C 3.167207 2.808886 1.809693 0.000000 5 C 2.691588 3.131093 2.826872 1.522295 0.000000 6 C 1.553193 2.696683 3.172064 2.698123 1.546618 7 H 4.420060 2.884891 2.165102 3.750069 4.972140 8 H 1.108783 2.158311 3.378010 3.940904 3.412227 9 H 2.170042 1.118953 2.099728 3.560422 3.940644 10 C 4.097977 2.699050 1.479814 2.754168 4.098418 11 C 4.680318 4.089465 2.748027 1.537717 2.816531 12 H 3.405926 3.921093 3.566969 2.139610 1.117980 13 H 2.161735 3.409759 3.936947 3.399728 2.159408 14 C 5.443947 4.500696 3.012644 2.578860 4.038693 15 C 5.202740 3.939079 2.526841 3.045546 4.556837 16 H 5.348161 4.995636 3.761207 2.227351 3.041939 17 H 6.524590 5.592214 4.102280 3.564797 4.945220 18 H 6.177557 4.819730 3.501713 4.134772 5.647993 19 H 3.721692 3.397666 2.403103 1.184277 2.008515 20 H 3.077244 2.195178 1.144273 1.648727 2.704260 21 H 2.133587 1.119537 2.122489 3.529835 3.882349 22 H 1.108937 2.158406 3.383764 3.922386 3.377999 23 H 2.149960 3.390608 3.935546 3.400630 2.156100 24 H 3.400942 3.905121 3.565506 2.143222 1.120781 6 7 8 9 10 6 C 0.000000 7 H 5.261827 0.000000 8 H 2.169055 4.933077 0.000000 9 H 3.435781 2.881345 2.223470 0.000000 10 C 4.639713 1.100720 4.720761 2.960450 0.000000 11 C 4.190428 4.024627 5.438876 4.736851 2.925132 12 H 2.146413 5.664216 3.857449 4.535503 4.750577 13 H 1.108760 5.999286 2.227403 3.884488 5.389057 14 C 5.262735 3.478624 6.173387 4.993342 2.476334 15 C 5.448748 2.139725 5.867830 4.248888 1.356029 16 H 4.563809 5.130621 6.098435 5.684586 4.031748 17 H 6.261528 4.329843 7.251706 6.059339 3.427268 18 H 6.517771 2.462509 6.805514 5.008415 2.122089 19 H 3.184783 4.142347 4.230903 3.855409 3.146563 20 H 3.274666 2.726275 3.539022 2.455483 1.923271 21 H 3.378549 2.892169 2.815341 1.779159 2.969058 22 H 2.140903 4.910899 1.777189 2.838590 4.704634 23 H 1.109014 5.961760 2.833203 4.241807 5.364887 24 H 2.152231 5.623070 4.238495 4.845303 4.722057 11 12 13 14 15 11 C 0.000000 12 H 3.120046 0.000000 13 H 4.828796 2.195639 0.000000 14 C 1.358839 4.392280 5.940699 0.000000 15 C 2.479803 5.072063 6.176794 1.469424 0.000000 16 H 1.107270 3.098949 5.099973 2.145253 3.486678 17 H 2.133696 5.191579 6.908226 1.094297 2.195199 18 H 3.434047 6.144120 7.243552 2.201345 1.091773 19 H 1.698450 1.982245 3.541631 2.666428 3.258734 20 H 2.455792 3.096236 3.779521 2.817534 2.598840 21 H 4.685681 4.809914 4.213779 4.958188 4.242484 22 H 5.394182 4.209440 2.822009 6.133377 5.842393 23 H 4.801196 2.820518 1.777034 5.910919 6.150646 24 H 3.077709 1.777440 2.829979 4.351125 5.038825 16 17 18 19 20 16 H 0.000000 17 H 2.476866 0.000000 18 H 4.342073 2.475622 0.000000 19 H 2.200136 3.530930 4.286512 0.000000 20 H 3.393691 3.859208 3.590153 1.602363 0.000000 21 H 5.616374 6.017810 5.004281 4.310302 3.100098 22 H 6.040791 7.204198 6.776360 4.657005 4.008675 23 H 5.064764 6.872686 7.210679 4.064297 4.223663 24 H 3.042019 5.143177 6.103534 2.813334 3.625456 21 22 23 24 21 H 0.000000 22 H 2.172290 0.000000 23 H 3.787606 2.171707 0.000000 24 H 4.441509 3.806573 2.196849 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 -2.542119 0.804480 -0.027049 2 6 0 -1.194903 1.568207 -0.018326 3 6 0 0.137688 0.894258 0.024940 4 6 0 0.117402 -0.915186 0.002853 5 6 0 -1.260104 -1.562174 -0.032707 6 6 0 -2.575277 -0.748333 -0.035936 7 1 0 1.511893 2.565509 -0.053441 8 1 0 -3.128554 1.154283 0.846524 9 1 0 -1.210522 2.278992 0.845732 10 6 0 1.502189 1.465449 -0.016596 11 6 0 1.554395 -1.458887 -0.060499 12 1 0 -1.324092 -2.255088 0.842310 13 1 0 -3.174130 -1.072641 0.839020 14 6 0 2.687265 -0.708527 -0.057295 15 6 0 2.660434 0.760349 -0.027468 16 1 0 1.611327 -2.563920 -0.101840 17 1 0 3.670600 -1.187664 -0.088365 18 1 0 3.616524 1.287049 -0.048643 19 1 0 0.352722 -1.234689 1.118674 20 1 0 0.316670 0.364424 1.023240 21 1 0 -1.221065 2.214330 -0.932221 22 1 0 -3.100287 1.124668 -0.930194 23 1 0 -3.147952 -1.046503 -0.937629 24 1 0 -1.294956 -2.226564 -0.934662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4152328 0.9949406 0.7224825 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 297.3524761640 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000982 0.000162 0.001217 Ang= 0.18 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) = 0.182775354388 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0053 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 0.004774961 0.017283993 -0.001501425 2 6 0.010083520 -0.008739844 0.016913803 3 6 -0.036354301 0.088198924 -0.040184757 4 6 0.034259401 -0.005786091 -0.030366454 5 6 -0.000015448 0.010554967 0.030626780 6 6 0.018593610 -0.004117146 -0.000805355 7 1 -0.000673111 0.004203748 -0.000621895 8 1 0.000093431 0.000759568 0.001027484 9 1 -0.001908383 0.000336197 0.002109876 10 6 -0.000361479 -0.011641112 0.031183541 11 6 -0.003978762 0.001565778 0.051319562 12 1 0.001511447 -0.000568512 0.003349985 13 1 0.000299987 0.000549896 0.000968142 14 6 -0.015058117 -0.011407924 -0.000168904 15 6 -0.012238954 -0.002897331 0.002586225 16 1 0.004000495 -0.008116778 0.002101424 17 1 -0.001846321 -0.003816580 -0.001957410 18 1 -0.003149023 0.002344284 -0.001386334 19 1 -0.006270682 -0.031232270 -0.020049804 20 1 0.005074434 -0.036219265 -0.039744361 21 1 0.001525342 0.000828631 -0.001654504 22 1 0.001219091 -0.001770920 -0.000862257 23 1 -0.000526588 0.001045279 -0.000788463 24 1 0.000945451 -0.001357491 -0.002094899 ------------------------------------------------------------------- Cartesian Forces: Max 0.088198924 RMS 0.018200451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040267262 RMS 0.008827547 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01415 0.01793 0.01980 0.02177 0.02189 Eigenvalues --- 0.02319 0.02450 0.02509 0.02625 0.02697 Eigenvalues --- 0.02909 0.03614 0.03971 0.04443 0.04676 Eigenvalues --- 0.05583 0.05763 0.06043 0.06112 0.06233 Eigenvalues --- 0.06551 0.06594 0.06871 0.09823 0.10360 Eigenvalues --- 0.10399 0.10998 0.11091 0.11744 0.13131 Eigenvalues --- 0.13520 0.15989 0.15998 0.15999 0.16009 Eigenvalues --- 0.17795 0.21981 0.22086 0.22148 0.22342 Eigenvalues --- 0.23195 0.23690 0.33609 0.33648 0.33683 Eigenvalues --- 0.33688 0.35041 0.37079 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38163 0.39595 0.42057 0.45011 Eigenvalues --- 0.47917 0.51260 0.55653 0.57438 0.59188 Eigenvalues --- 0.63083 RFO step: Lambda=-7.02010710D-02 EMin= 1.41514099D-02 Quartic linear search produced a step of 0.02877. Iteration 1 RMS(Cart)= 0.06935456 RMS(Int)= 0.00472455 Iteration 2 RMS(Cart)= 0.00442177 RMS(Int)= 0.00212460 Iteration 3 RMS(Cart)= 0.00002340 RMS(Int)= 0.00212450 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00212450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92654 -0.01181 0.00638 -0.02529 -0.01959 2.90695 R2 2.93511 -0.01022 0.00498 -0.02426 -0.02056 2.91455 R3 2.09530 -0.00125 0.00141 -0.00315 -0.00174 2.09355 R4 2.09559 -0.00017 0.00141 -0.00075 0.00066 2.09625 R5 2.82315 -0.01109 0.00635 -0.02012 -0.01331 2.80984 R6 2.11451 -0.00240 0.00177 -0.00583 -0.00405 2.11046 R7 2.11562 -0.00136 0.00180 -0.00352 -0.00172 2.11390 R8 3.41982 -0.04027 0.00274 -0.15576 -0.14989 3.26993 R9 2.79644 -0.01376 0.00181 -0.02582 -0.02307 2.77337 R10 2.16236 0.01695 0.00269 0.03700 0.03969 2.20206 R11 2.87672 -0.01580 0.00703 -0.02710 -0.01937 2.85735 R12 2.90586 -0.02016 0.00463 -0.04137 -0.03626 2.86960 R13 2.23796 0.00834 0.00414 0.01735 0.02149 2.25945 R14 2.92268 -0.01132 0.00629 -0.02345 -0.01780 2.90488 R15 2.11268 -0.00346 0.00174 -0.00818 -0.00644 2.10624 R16 2.11797 -0.00267 0.00184 -0.00644 -0.00460 2.11337 R17 2.09525 -0.00096 0.00140 -0.00251 -0.00110 2.09415 R18 2.09573 -0.00036 0.00141 -0.00118 0.00023 2.09596 R19 2.08006 -0.00398 0.00001 -0.00960 -0.00959 2.07047 R20 2.56252 -0.01497 0.00068 -0.02323 -0.02327 2.53925 R21 2.56783 -0.02052 0.00163 -0.03200 -0.03159 2.53624 R22 2.09244 -0.00897 0.00025 -0.02171 -0.02146 2.07098 R23 2.77681 -0.01083 0.00005 -0.02873 -0.03051 2.74630 R24 2.06792 -0.00425 -0.00021 -0.01022 -0.01043 2.05749 R25 2.06315 -0.00312 -0.00030 -0.00747 -0.00777 2.05538 A1 2.10789 0.00273 0.00014 0.00460 0.00387 2.11176 A2 1.87558 -0.00104 0.00012 0.00359 0.00385 1.87942 A3 1.87555 -0.00159 0.00012 -0.01106 -0.01097 1.86458 A4 1.88454 0.00233 0.00029 0.02076 0.02010 1.90464 A5 1.84757 -0.00276 -0.00041 -0.01636 -0.01549 1.83208 A6 1.85913 0.00004 -0.00032 -0.00307 -0.00337 1.85575 A7 2.15755 -0.01153 -0.00066 -0.04045 -0.03993 2.11762 A8 1.88123 0.00738 0.00076 0.03061 0.02963 1.91086 A9 1.83350 -0.00003 -0.00015 -0.00529 -0.00429 1.82921 A10 1.85110 0.00120 -0.00005 0.00216 0.00311 1.85421 A11 1.88057 0.00575 0.00051 0.02121 0.02000 1.90057 A12 1.83737 -0.00173 -0.00042 -0.00423 -0.00463 1.83273 A13 2.02718 0.00700 0.00055 0.03258 0.03151 2.05869 A14 2.27516 -0.01609 -0.00093 -0.06689 -0.07427 2.20088 A15 1.95376 -0.00826 -0.00071 -0.06705 -0.07295 1.88081 A16 1.97788 0.00792 0.00030 0.02287 0.01959 1.99747 A17 1.10340 0.02190 0.00258 0.18397 0.18794 1.29133 A18 1.62982 0.01040 0.00034 0.06987 0.07308 1.70290 A19 2.02125 0.01079 0.00085 0.03076 0.02993 2.05118 A20 1.92150 0.00442 -0.00084 0.02522 0.02413 1.94562 A21 1.82970 -0.00910 -0.00092 -0.06369 -0.06791 1.76179 A22 2.33836 -0.01596 -0.00007 -0.06389 -0.07000 2.26835 A23 1.65806 -0.00463 -0.00058 -0.00956 -0.00272 1.65534 A24 1.32610 0.01822 0.00226 0.15322 0.16003 1.48613 A25 2.14824 -0.01271 -0.00097 -0.03934 -0.03866 2.10958 A26 1.87227 0.00211 0.00043 -0.00081 -0.00043 1.87183 A27 1.87431 0.00496 0.00047 0.02063 0.02029 1.89460 A28 1.85365 0.00438 0.00023 0.01653 0.01588 1.86953 A29 1.85856 0.00422 0.00032 0.01064 0.01076 1.86932 A30 1.83452 -0.00188 -0.00048 -0.00387 -0.00428 1.83024 A31 2.10356 0.00348 0.00007 0.00945 0.00876 2.11231 A32 1.87490 0.00049 0.00010 0.01141 0.01119 1.88610 A33 1.85925 -0.00138 -0.00020 -0.00970 -0.00920 1.85005 A34 1.87940 -0.00106 0.00019 0.00117 0.00128 1.88068 A35 1.87479 -0.00196 0.00010 -0.01112 -0.01068 1.86411 A36 1.85883 0.00015 -0.00033 -0.00268 -0.00307 1.85576 A37 1.97668 0.00690 0.00032 0.02127 0.02054 1.99721 A38 2.19828 -0.01035 -0.00010 -0.02766 -0.02574 2.17253 A39 2.10815 0.00342 -0.00023 0.00623 0.00497 2.11312 A40 2.19414 -0.00681 -0.00054 -0.02653 -0.02607 2.16807 A41 1.98499 0.00326 0.00068 0.01284 0.01295 1.99794 A42 2.10402 0.00353 -0.00014 0.01356 0.01286 2.11688 A43 2.13747 0.00441 0.00048 0.00574 0.00486 2.14233 A44 2.10286 -0.00157 -0.00002 -0.00007 0.00049 2.10336 A45 2.04280 -0.00286 -0.00047 -0.00590 -0.00579 2.03701 A46 2.13594 0.00001 0.00066 -0.00337 -0.00378 2.13217 A47 2.09128 0.00253 -0.00008 0.01217 0.01212 2.10340 A48 2.05541 -0.00269 -0.00059 -0.01021 -0.01069 2.04472 D1 -0.03434 -0.00583 -0.00065 -0.05633 -0.05525 -0.08960 D2 -2.20216 -0.00544 -0.00081 -0.05681 -0.05580 -2.25796 D3 2.12827 -0.00656 -0.00059 -0.06244 -0.06107 2.06720 D4 2.13553 -0.00138 -0.00004 -0.02019 -0.01987 2.11566 D5 -0.03229 -0.00098 -0.00019 -0.02066 -0.02041 -0.05270 D6 -1.98505 -0.00210 0.00003 -0.02629 -0.02569 -2.01074 D7 -2.15282 -0.00262 -0.00029 -0.02737 -0.02724 -2.18006 D8 1.96255 -0.00222 -0.00045 -0.02785 -0.02778 1.93477 D9 0.00978 -0.00334 -0.00022 -0.03348 -0.03305 -0.02327 D10 0.00265 0.00051 0.00005 0.00210 0.00217 0.00482 D11 2.16132 0.00216 0.00046 0.02147 0.02141 2.18273 D12 -2.13553 0.00190 0.00004 0.01908 0.01863 -2.11689 D13 -2.16301 -0.00238 -0.00049 -0.02608 -0.02589 -2.18890 D14 -0.00433 -0.00073 -0.00008 -0.00671 -0.00665 -0.01098 D15 1.98200 -0.00099 -0.00050 -0.00910 -0.00942 1.97258 D16 2.13465 -0.00215 -0.00005 -0.02413 -0.02348 2.11117 D17 -1.98986 -0.00051 0.00035 -0.00476 -0.00424 -1.99410 D18 -0.00352 -0.00076 -0.00007 -0.00715 -0.00701 -0.01054 D19 0.04033 0.00664 0.00077 0.06493 0.06537 0.10569 D20 3.09258 -0.01032 -0.00093 -0.10487 -0.10348 2.98910 D21 -1.17998 -0.01701 -0.00206 -0.12804 -0.12655 -1.30653 D22 2.22144 0.00915 0.00128 0.07855 0.07871 2.30014 D23 -1.00950 -0.00781 -0.00042 -0.09125 -0.09014 -1.09964 D24 1.00113 -0.01450 -0.00155 -0.11442 -0.11321 0.88791 D25 -2.10119 0.01028 0.00101 0.08411 0.08389 -2.01730 D26 0.95106 -0.00669 -0.00070 -0.08569 -0.08496 0.86611 D27 2.96169 -0.01337 -0.00182 -0.10885 -0.10803 2.85366 D28 -0.01822 -0.00267 -0.00036 -0.02447 -0.02617 -0.04439 D29 3.06391 -0.01402 -0.00150 -0.14011 -0.14927 2.91464 D30 -1.81928 0.00370 0.00048 0.01051 0.00504 -1.81423 D31 -3.08571 0.01266 0.00108 0.12121 0.12833 -2.95738 D32 -0.00358 0.00131 -0.00006 0.00558 0.00522 0.00165 D33 1.39642 0.01903 0.00192 0.15619 0.15954 1.55596 D34 1.77286 -0.00678 -0.00052 -0.04551 -0.03792 1.73494 D35 -1.42820 -0.01812 -0.00166 -0.16114 -0.16103 -1.58922 D36 -0.02820 -0.00041 0.00032 -0.01053 -0.00671 -0.03491 D37 0.03754 0.00734 0.00071 0.08766 0.08424 0.12178 D38 -3.09013 0.00911 0.00097 0.10032 0.09716 -2.99297 D39 3.09180 -0.00924 -0.00095 -0.07776 -0.07879 3.01301 D40 -0.03586 -0.00747 -0.00069 -0.06510 -0.06587 -0.10173 D41 -2.10540 0.01834 0.00200 0.15294 0.15823 -1.94716 D42 1.05012 0.02011 0.00226 0.16560 0.17115 1.22128 D43 -0.01047 -0.00247 -0.00019 -0.02646 -0.02536 -0.03583 D44 -2.16535 -0.00065 -0.00018 -0.01784 -0.01722 -2.18257 D45 2.15351 -0.00180 -0.00005 -0.02265 -0.02167 2.13185 D46 -3.07443 0.01102 0.00130 0.11912 0.11927 -2.95516 D47 1.05388 0.01284 0.00132 0.12775 0.12740 1.18129 D48 -0.91044 0.01170 0.00145 0.12294 0.12296 -0.78748 D49 1.89429 -0.01256 -0.00131 -0.09630 -0.09734 1.79695 D50 -0.26059 -0.01073 -0.00129 -0.08767 -0.08921 -0.34980 D51 -2.22492 -0.01188 -0.00116 -0.09248 -0.09365 -2.31857 D52 0.03463 0.00474 0.00065 0.05074 0.05207 0.08670 D53 -3.11682 0.00264 0.00047 0.03491 0.03600 -3.08082 D54 3.10181 -0.00793 -0.00077 -0.08836 -0.08517 3.01664 D55 -0.04965 -0.01003 -0.00095 -0.10419 -0.10123 -0.15088 D56 -1.72696 0.00947 0.00072 0.07449 0.07067 -1.65629 D57 1.40477 0.00737 0.00053 0.05866 0.05461 1.45938 D58 0.01865 0.00359 0.00035 0.03842 0.03762 0.05627 D59 -2.13789 0.00119 -0.00001 0.01412 0.01373 -2.12416 D60 2.14932 0.00250 0.00022 0.02213 0.02187 2.17119 D61 2.18192 0.00088 0.00043 0.02244 0.02219 2.20411 D62 0.02538 -0.00152 0.00007 -0.00186 -0.00171 0.02367 D63 -1.97059 -0.00021 0.00030 0.00615 0.00643 -1.96416 D64 -2.15239 0.00247 0.00013 0.02983 0.02918 -2.12322 D65 1.97425 0.00008 -0.00024 0.00553 0.00528 1.97953 D66 -0.02172 0.00139 0.00000 0.01354 0.01342 -0.00830 D67 0.04782 0.00786 0.00092 0.07215 0.07277 0.12059 D68 -3.13049 0.00289 0.00022 0.02553 0.02533 -3.10516 D69 -3.07888 0.00974 0.00120 0.08560 0.08641 -2.99247 D70 0.02600 0.00477 0.00049 0.03899 0.03897 0.06497 D71 -0.02990 -0.00542 -0.00057 -0.05442 -0.05503 -0.08493 D72 3.12347 -0.00343 -0.00034 -0.03129 -0.03179 3.09168 D73 3.12218 -0.00318 -0.00038 -0.03756 -0.03790 3.08428 D74 -0.00763 -0.00118 -0.00014 -0.01443 -0.01466 -0.02230 D75 -0.01350 -0.00114 -0.00025 -0.00911 -0.00947 -0.02297 D76 -3.11910 0.00363 0.00043 0.03615 0.03601 -3.08309 D77 3.11669 -0.00306 -0.00048 -0.03145 -0.03184 3.08485 D78 0.01110 0.00170 0.00021 0.01381 0.01364 0.02473 Item Value Threshold Converged? Maximum Force 0.040267 0.000450 NO RMS Force 0.008828 0.000300 NO Maximum Displacement 0.408369 0.001800 NO RMS Displacement 0.070545 0.001200 NO Predicted change in Energy=-5.268709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.355700 -1.338082 0.006923 2 6 0 -2.817816 -1.326949 -0.026592 3 6 0 -2.056513 -0.056466 -0.157645 4 6 0 -2.943027 1.428844 -0.111361 5 6 0 -4.448333 1.340931 0.000919 6 6 0 -5.159308 -0.021777 0.023608 7 1 0 -0.054151 -0.843907 0.076757 8 1 0 -4.706108 -1.966681 -0.835356 9 1 0 -2.458299 -1.992615 -0.848112 10 6 0 -0.603523 0.098947 -0.021522 11 6 0 -2.019969 2.622039 0.062357 12 1 0 -4.877531 1.920751 -0.848711 13 1 0 -5.873547 -0.044435 -0.823388 14 6 0 -0.680102 2.544811 0.071231 15 6 0 0.034833 1.280746 0.016154 16 1 0 -2.535247 3.584490 0.158280 17 1 0 -0.074951 3.446142 0.153910 18 1 0 1.119582 1.320574 0.085000 19 1 0 -2.945424 1.727914 -1.269003 20 1 0 -2.145951 0.299083 -1.263746 21 1 0 -2.507587 -1.839341 0.918148 22 1 0 -4.652946 -1.867076 0.935539 23 1 0 -5.771217 -0.048863 0.948279 24 1 0 -4.769730 1.894915 0.917709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538290 0.000000 3 C 2.637401 1.486904 0.000000 4 C 3.108942 2.759938 1.730374 0.000000 5 C 2.680621 3.126807 2.774646 1.512045 0.000000 6 C 1.542311 2.681152 3.108278 2.652248 1.537196 7 H 4.330406 2.807464 2.164362 3.680542 4.907963 8 H 1.107861 2.151512 3.335950 3.893869 3.421418 9 H 2.181658 1.116808 2.094481 3.533291 3.974118 10 C 4.018046 2.633685 1.467604 2.692578 4.040493 11 C 4.597964 4.029761 2.687773 1.518528 2.746264 12 H 3.409459 3.932666 3.513560 2.127901 1.114573 13 H 2.160277 3.408404 3.874675 3.356409 2.151733 14 C 5.347057 4.423790 2.951870 2.529733 3.956493 15 C 5.112253 3.865166 2.488387 2.984266 4.483595 16 H 5.250588 4.923032 3.685859 2.210384 2.952663 17 H 6.421465 5.508019 4.036324 3.516492 4.856108 18 H 6.087139 4.746044 3.470259 4.068793 5.568587 19 H 3.607935 3.300311 2.282387 1.195652 2.005291 20 H 3.029505 2.150798 1.165279 1.799912 2.825913 21 H 2.120641 1.118625 2.130597 3.454060 3.836917 22 H 1.109287 2.141293 3.348854 3.857838 3.347639 23 H 2.133524 3.362507 3.875842 3.362308 2.139869 24 H 3.384261 3.883565 3.510815 2.147801 1.118346 6 7 8 9 10 6 C 0.000000 7 H 5.171204 0.000000 8 H 2.173905 4.871681 0.000000 9 H 3.455365 2.820432 2.247995 0.000000 10 C 4.557607 1.095647 4.664799 2.915146 0.000000 11 C 4.104475 3.984649 5.392363 4.723993 2.894709 12 H 2.147964 5.636029 3.891233 4.600774 4.719148 13 H 1.108175 5.942625 2.249019 3.931913 5.332607 14 C 5.162647 3.446050 6.114261 4.959376 2.448820 15 C 5.354972 2.127380 5.809249 4.204468 1.343714 16 H 4.461949 5.076729 6.042801 5.667702 3.989096 17 H 6.155820 4.290793 7.192003 6.021998 3.393210 18 H 6.421069 2.462254 6.752167 4.964791 2.114902 19 H 3.103794 4.096925 4.115590 3.775814 3.113558 20 H 3.292499 2.734777 3.445520 2.349935 1.990543 21 H 3.336970 2.778160 2.815047 1.773583 2.874961 22 H 2.119705 4.788872 1.774491 2.830838 4.602069 23 H 1.109136 5.837507 2.827338 4.240356 5.259983 24 H 2.150557 5.517702 4.241369 4.855278 4.633026 11 12 13 14 15 11 C 0.000000 12 H 3.080181 0.000000 13 H 4.769140 2.203326 0.000000 14 C 1.342120 4.342137 5.871662 0.000000 15 C 2.454263 5.028809 6.113092 1.453281 0.000000 16 H 1.095913 3.044397 5.027625 2.128396 3.454380 17 H 2.114384 5.137786 6.838344 1.088779 2.172548 18 H 3.398691 6.098967 7.182776 2.176651 1.087661 19 H 1.851606 1.986673 3.451622 2.755945 3.276205 20 H 2.677787 3.203684 3.769203 2.995693 2.712495 21 H 4.568814 4.782961 4.193367 4.824703 4.124613 22 H 5.277042 4.193044 2.811709 5.999606 5.720955 23 H 4.689396 2.811978 1.774625 5.780641 6.028842 24 H 2.970105 1.769894 2.830355 4.226577 4.926848 16 17 18 19 20 16 H 0.000000 17 H 2.464186 0.000000 18 H 4.299821 2.439200 0.000000 19 H 2.377448 3.635465 4.303897 0.000000 20 H 3.601056 4.025266 3.677808 1.637297 0.000000 21 H 5.476870 5.868398 4.882166 4.207212 3.076410 22 H 5.899861 7.056860 6.648805 4.549680 3.976698 23 H 4.929184 6.730046 7.078398 4.007290 4.261064 24 H 2.902466 5.003063 5.975556 2.852663 3.766914 21 22 23 24 21 H 0.000000 22 H 2.145609 0.000000 23 H 3.722634 2.134618 0.000000 24 H 4.366001 3.763846 2.186820 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 -2.494975 0.798576 -0.060144 2 6 0 -1.160737 1.563493 -0.027800 3 6 0 0.136018 0.850341 0.116164 4 6 0 0.117967 -0.879685 0.086472 5 6 0 -1.226407 -1.562623 -0.025479 6 6 0 -2.526607 -0.743410 -0.062110 7 1 0 1.470819 2.536462 -0.128304 8 1 0 -3.118095 1.173390 0.775673 9 1 0 -1.189020 2.327529 0.786269 10 6 0 1.470324 1.446229 -0.019510 11 6 0 1.516993 -1.447567 -0.075277 12 1 0 -1.309314 -2.271458 0.830648 13 1 0 -3.159079 -1.075235 0.785193 14 6 0 2.635852 -0.706404 -0.086097 15 6 0 2.616988 0.746177 -0.045109 16 1 0 1.556724 -2.539439 -0.160495 17 1 0 3.612845 -1.181286 -0.159661 18 1 0 3.574620 1.257196 -0.114435 19 1 0 0.261069 -1.128122 1.247241 20 1 0 0.232584 0.508790 1.226070 21 1 0 -1.146238 2.153262 -0.978213 22 1 0 -3.013789 1.097024 -0.994102 23 1 0 -3.064656 -1.036974 -0.986505 24 1 0 -1.220966 -2.211896 -0.936036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4473262 1.0313631 0.7471784 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 299.4972253434 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002953 0.001448 0.000531 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) = 0.122995303170 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0035 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 0.002370277 0.008897759 -0.001262390 2 6 0.005830571 -0.012423430 0.020309494 3 6 -0.042968441 0.084171350 -0.050944861 4 6 0.036617757 -0.013206085 -0.043008475 5 6 -0.001398267 0.009092119 0.028773999 6 6 0.009647936 -0.002234254 -0.001059812 7 1 0.000518849 0.001495277 -0.002225946 8 1 -0.000887672 0.001467497 0.000022143 9 1 -0.003259716 -0.000877837 0.001568633 10 6 0.002445387 -0.014810013 0.026499289 11 6 -0.022160430 -0.005851631 0.034654068 12 1 -0.000182966 0.000318841 0.002058942 13 1 0.000058823 -0.000232302 0.000147537 14 6 -0.001730812 0.001145127 -0.000862520 15 6 0.001313259 -0.001823587 0.004576376 16 1 0.001147031 -0.003123088 0.001083996 17 1 0.000877113 0.000291985 -0.001319790 18 1 0.000767146 0.001311216 -0.001505521 19 1 0.001177735 -0.020122349 0.000240545 20 1 0.007950556 -0.030121232 -0.014805981 21 1 0.002862304 0.000628556 -0.001160941 22 1 0.000278690 -0.003809705 -0.000306688 23 1 -0.002326284 0.000797607 -0.000208058 24 1 0.001051154 -0.000981823 -0.001264038 ------------------------------------------------------------------- Cartesian Forces: Max 0.084171350 RMS 0.017059459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040716094 RMS 0.006434364 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.98D-02 DEPred=-5.27D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 8.4853D-01 2.1907D+00 Trust test= 1.13D+00 RLast= 7.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.01785 0.01850 0.02118 0.02177 Eigenvalues --- 0.02200 0.02332 0.02474 0.02647 0.02717 Eigenvalues --- 0.02787 0.03658 0.03963 0.04446 0.04771 Eigenvalues --- 0.04848 0.05978 0.06038 0.06215 0.06356 Eigenvalues --- 0.06583 0.06628 0.07145 0.09658 0.10436 Eigenvalues --- 0.10466 0.10699 0.10784 0.11496 0.12938 Eigenvalues --- 0.13505 0.15516 0.15979 0.15993 0.15998 Eigenvalues --- 0.16304 0.21567 0.21795 0.22025 0.22175 Eigenvalues --- 0.22518 0.23531 0.33619 0.33648 0.33688 Eigenvalues --- 0.33746 0.35556 0.37072 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37549 0.38622 0.41143 0.42040 0.44741 Eigenvalues --- 0.47839 0.50761 0.55522 0.57455 0.59226 Eigenvalues --- 0.66954 RFO step: Lambda=-3.31188015D-02 EMin= 1.41018254D-02 Quartic linear search produced a step of 1.65770. Iteration 1 RMS(Cart)= 0.11485461 RMS(Int)= 0.03877902 Iteration 2 RMS(Cart)= 0.04859240 RMS(Int)= 0.01425057 Iteration 3 RMS(Cart)= 0.00576470 RMS(Int)= 0.01376376 Iteration 4 RMS(Cart)= 0.00003784 RMS(Int)= 0.01376373 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.01376373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90695 -0.00415 -0.03248 0.01590 -0.02319 2.88376 R2 2.91455 -0.00346 -0.03409 0.01250 -0.03668 2.87787 R3 2.09355 -0.00057 -0.00289 0.00185 -0.00104 2.09252 R4 2.09625 0.00149 0.00109 0.01067 0.01177 2.10801 R5 2.80984 0.00456 -0.02207 0.04616 0.03175 2.84159 R6 2.11046 -0.00168 -0.00672 -0.00085 -0.00757 2.10289 R7 2.11390 -0.00047 -0.00286 0.00317 0.00032 2.11421 R8 3.26993 -0.04072 -0.24847 -0.22589 -0.44220 2.82773 R9 2.77337 0.00393 -0.03825 0.05987 0.02842 2.80179 R10 2.20206 0.00425 0.06580 -0.02107 0.04474 2.24679 R11 2.85735 -0.00312 -0.03211 0.02702 0.00266 2.86001 R12 2.86960 -0.01609 -0.06011 -0.02630 -0.07836 2.79124 R13 2.25945 -0.00527 0.03563 -0.04980 -0.01417 2.24529 R14 2.90488 -0.00322 -0.02951 0.01699 -0.02104 2.88384 R15 2.10624 -0.00133 -0.01067 0.00417 -0.00650 2.09974 R16 2.11337 -0.00182 -0.00763 -0.00084 -0.00847 2.10490 R17 2.09415 -0.00015 -0.00183 0.00348 0.00165 2.09580 R18 2.09596 0.00109 0.00038 0.00894 0.00932 2.10529 R19 2.07047 -0.00123 -0.01589 0.00482 -0.01107 2.05941 R20 2.53925 0.00173 -0.03858 0.03619 -0.01116 2.52810 R21 2.53624 0.00184 -0.05237 0.04247 -0.01824 2.51800 R22 2.07098 -0.00319 -0.03558 0.00844 -0.02713 2.04384 R23 2.74630 0.00368 -0.05057 0.05498 -0.01251 2.73380 R24 2.05749 0.00063 -0.01729 0.01726 -0.00003 2.05747 R25 2.05538 0.00072 -0.01288 0.01414 0.00126 2.05664 A1 2.11176 -0.00045 0.00642 -0.02023 -0.01906 2.09270 A2 1.87942 0.00081 0.00638 0.01638 0.02468 1.90410 A3 1.86458 -0.00076 -0.01818 0.00201 -0.01617 1.84842 A4 1.90464 0.00149 0.03332 0.00097 0.02928 1.93392 A5 1.83208 -0.00066 -0.02568 0.00908 -0.00916 1.82292 A6 1.85575 -0.00062 -0.00559 -0.00805 -0.01390 1.84186 A7 2.11762 -0.00757 -0.06619 -0.01144 -0.06003 2.05758 A8 1.91086 0.00382 0.04911 -0.00695 0.02846 1.93931 A9 1.82921 0.00062 -0.00711 0.00780 0.00429 1.83349 A10 1.85421 0.00182 0.00515 0.01093 0.01821 1.87242 A11 1.90057 0.00328 0.03315 0.00523 0.02556 1.92613 A12 1.83273 -0.00135 -0.00768 -0.00539 -0.01167 1.82107 A13 2.05869 0.00594 0.05223 0.02470 0.05486 2.11355 A14 2.20088 -0.01410 -0.12312 -0.05518 -0.21676 1.98412 A15 1.88081 -0.00448 -0.12092 0.02797 -0.11026 1.77055 A16 1.99747 0.00522 0.03248 0.01064 0.02367 2.02114 A17 1.29133 0.01535 0.31154 0.05638 0.36286 1.65420 A18 1.70290 0.00704 0.12115 0.01410 0.12980 1.83270 A19 2.05118 0.00761 0.04961 0.02821 0.06446 2.11564 A20 1.94562 0.01000 0.03999 0.05879 0.08500 2.03063 A21 1.76179 -0.00630 -0.11258 0.00219 -0.13369 1.62810 A22 2.26835 -0.01957 -0.11605 -0.10235 -0.24656 2.02179 A23 1.65534 0.00233 -0.00451 0.09049 0.13063 1.78597 A24 1.48613 0.01033 0.26529 -0.03532 0.26334 1.74947 A25 2.10958 -0.00702 -0.06408 -0.00986 -0.05679 2.05279 A26 1.87183 0.00105 -0.00072 -0.00033 -0.00189 1.86994 A27 1.89460 0.00310 0.03363 0.00996 0.03465 1.92925 A28 1.86953 0.00224 0.02632 0.00306 0.01978 1.88931 A29 1.86932 0.00243 0.01784 0.00202 0.01859 1.88791 A30 1.83024 -0.00125 -0.00709 -0.00467 -0.01006 1.82019 A31 2.11231 0.00095 0.01452 -0.01558 -0.00853 2.10379 A32 1.88610 0.00075 0.01856 0.00815 0.02482 1.91092 A33 1.85005 -0.00067 -0.01526 0.00035 -0.00877 1.84127 A34 1.88068 -0.00023 0.00212 0.00665 0.01027 1.89095 A35 1.86411 -0.00056 -0.01770 0.00811 -0.00722 1.85689 A36 1.85576 -0.00043 -0.00509 -0.00770 -0.01361 1.84215 A37 1.99721 0.00451 0.03405 0.00643 0.03260 2.02981 A38 2.17253 -0.00656 -0.04268 -0.00486 -0.03237 2.14016 A39 2.11312 0.00203 0.00825 -0.00125 -0.00042 2.11270 A40 2.16807 -0.00415 -0.04322 -0.00702 -0.03372 2.13434 A41 1.99794 0.00165 0.02147 -0.00053 0.01262 2.01056 A42 2.11688 0.00246 0.02132 0.00750 0.02000 2.13688 A43 2.14233 -0.00139 0.00805 -0.03102 -0.02982 2.11251 A44 2.10336 0.00133 0.00082 0.01905 0.02258 2.12594 A45 2.03701 0.00002 -0.00960 0.01154 0.00482 2.04183 A46 2.13217 -0.00388 -0.00626 -0.02829 -0.04230 2.08986 A47 2.10340 0.00330 0.02009 0.01593 0.03816 2.14156 A48 2.04472 0.00040 -0.01772 0.01415 -0.00021 2.04450 D1 -0.08960 -0.00443 -0.09159 -0.03740 -0.11693 -0.20653 D2 -2.25796 -0.00440 -0.09250 -0.03673 -0.11942 -2.37738 D3 2.06720 -0.00481 -0.10124 -0.03140 -0.12065 1.94655 D4 2.11566 -0.00187 -0.03294 -0.03690 -0.06632 2.04933 D5 -0.05270 -0.00184 -0.03384 -0.03623 -0.06881 -0.12151 D6 -2.01074 -0.00225 -0.04258 -0.03090 -0.07004 -2.08077 D7 -2.18006 -0.00256 -0.04515 -0.03746 -0.07878 -2.25884 D8 1.93477 -0.00253 -0.04605 -0.03679 -0.08127 1.85350 D9 -0.02327 -0.00294 -0.05479 -0.03146 -0.08250 -0.10576 D10 0.00482 0.00067 0.00359 0.00642 0.01010 0.01491 D11 2.18273 0.00183 0.03549 0.01100 0.04194 2.22467 D12 -2.11689 0.00136 0.03089 0.00605 0.03326 -2.08364 D13 -2.18890 -0.00159 -0.04292 -0.00090 -0.03862 -2.22752 D14 -0.01098 -0.00043 -0.01102 0.00369 -0.00678 -0.01776 D15 1.97258 -0.00090 -0.01562 -0.00127 -0.01546 1.95712 D16 2.11117 -0.00122 -0.03892 0.00341 -0.03092 2.08025 D17 -1.99410 -0.00005 -0.00703 0.00799 0.00093 -1.99317 D18 -0.01054 -0.00053 -0.01163 0.00304 -0.00776 -0.01830 D19 0.10569 0.00494 0.10836 0.02985 0.13478 0.24048 D20 2.98910 -0.00828 -0.17154 -0.06390 -0.21709 2.77201 D21 -1.30653 -0.01207 -0.20978 -0.05490 -0.24701 -1.55354 D22 2.30014 0.00606 0.13047 0.02138 0.14406 2.44420 D23 -1.09964 -0.00716 -0.14943 -0.07238 -0.20781 -1.30745 D24 0.88791 -0.01094 -0.18767 -0.06338 -0.23773 0.65018 D25 -2.01730 0.00691 0.13907 0.02295 0.15203 -1.86526 D26 0.86611 -0.00631 -0.14083 -0.07081 -0.19984 0.66627 D27 2.85366 -0.01010 -0.17908 -0.06181 -0.22976 2.62390 D28 -0.04439 -0.00134 -0.04338 0.01202 -0.03533 -0.07972 D29 2.91464 -0.01344 -0.24744 -0.07671 -0.37068 2.54396 D30 -1.81423 -0.00277 0.00836 -0.10340 -0.12513 -1.93936 D31 -2.95738 0.01326 0.21273 0.10511 0.35821 -2.59917 D32 0.00165 0.00115 0.00866 0.01638 0.02286 0.02451 D33 1.55596 0.01182 0.26447 -0.01031 0.26841 1.82437 D34 1.73494 -0.00016 -0.06287 0.06678 0.04302 1.77796 D35 -1.58922 -0.01226 -0.26693 -0.02195 -0.29232 -1.88155 D36 -0.03491 -0.00159 -0.01113 -0.04864 -0.04677 -0.08169 D37 0.12178 0.00623 0.13964 0.08105 0.18994 0.31172 D38 -2.99297 0.00715 0.16106 0.06730 0.19717 -2.79580 D39 3.01301 -0.00637 -0.13061 -0.00762 -0.13599 2.87703 D40 -0.10173 -0.00546 -0.10919 -0.02137 -0.12876 -0.23049 D41 -1.94716 0.01367 0.26230 0.06070 0.33916 -1.60801 D42 1.22128 0.01459 0.28372 0.04694 0.34638 1.56766 D43 -0.03583 -0.00291 -0.04204 -0.04498 -0.07970 -0.11553 D44 -2.18257 -0.00166 -0.02855 -0.04146 -0.06375 -2.24632 D45 2.13185 -0.00221 -0.03592 -0.04064 -0.06788 2.06396 D46 -2.95516 0.00731 0.19771 0.03902 0.21349 -2.74167 D47 1.18129 0.00856 0.21120 0.04255 0.22943 1.41072 D48 -0.78748 0.00801 0.20383 0.04336 0.22531 -0.56218 D49 1.79695 -0.00711 -0.16136 0.01483 -0.13929 1.65765 D50 -0.34980 -0.00586 -0.14788 0.01835 -0.12334 -0.47314 D51 -2.31857 -0.00642 -0.15524 0.01917 -0.12747 -2.44604 D52 0.08670 0.00348 0.08631 0.00633 0.09454 0.18124 D53 -3.08082 0.00199 0.05968 0.00409 0.06482 -3.01600 D54 3.01664 -0.00624 -0.14118 -0.07535 -0.18358 2.83306 D55 -0.15088 -0.00772 -0.16781 -0.07759 -0.21330 -0.36418 D56 -1.65629 0.00645 0.11715 0.01861 0.11172 -1.54457 D57 1.45938 0.00497 0.09052 0.01637 0.08200 1.54138 D58 0.05627 0.00321 0.06236 0.03646 0.08941 0.14568 D59 -2.12416 0.00160 0.02275 0.03114 0.05096 -2.07320 D60 2.17119 0.00247 0.03625 0.03295 0.06532 2.23651 D61 2.20411 0.00140 0.03678 0.03133 0.06241 2.26651 D62 0.02367 -0.00021 -0.00283 0.02602 0.02395 0.04763 D63 -1.96416 0.00066 0.01067 0.02782 0.03831 -1.92585 D64 -2.12322 0.00211 0.04837 0.02832 0.06902 -2.05420 D65 1.97953 0.00050 0.00876 0.02301 0.03057 2.01010 D66 -0.00830 0.00138 0.02225 0.02481 0.04493 0.03663 D67 0.12059 0.00477 0.12063 -0.00087 0.11288 0.23347 D68 -3.10516 0.00220 0.04199 0.02566 0.06405 -3.04111 D69 -2.99247 0.00573 0.14325 -0.01560 0.12000 -2.87247 D70 0.06497 0.00315 0.06461 0.01093 0.07117 0.13614 D71 -0.08493 -0.00390 -0.09122 -0.02388 -0.11050 -0.19542 D72 3.09168 -0.00247 -0.05270 -0.00882 -0.06109 3.03059 D73 3.08428 -0.00229 -0.06282 -0.02136 -0.07845 3.00583 D74 -0.02230 -0.00086 -0.02431 -0.00630 -0.02904 -0.05134 D75 -0.02297 -0.00031 -0.01569 0.02444 0.00764 -0.01533 D76 -3.08309 0.00204 0.05969 -0.00141 0.05188 -3.03121 D77 3.08485 -0.00166 -0.05278 0.01010 -0.03909 3.04576 D78 0.02473 0.00069 0.02261 -0.01575 0.00515 0.02988 Item Value Threshold Converged? Maximum Force 0.040716 0.000450 NO RMS Force 0.006434 0.000300 NO Maximum Displacement 0.680994 0.001800 NO RMS Displacement 0.153830 0.001200 NO Predicted change in Energy=-7.931290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310927 -1.275782 0.020874 2 6 0 -2.789843 -1.252762 -0.099580 3 6 0 -2.130567 0.056265 -0.435640 4 6 0 -2.883840 1.346178 -0.347112 5 6 0 -4.360454 1.371108 -0.016169 6 6 0 -5.088378 0.032731 0.071816 7 1 0 -0.208108 -0.837414 0.132821 8 1 0 -4.725526 -1.949717 -0.753763 9 1 0 -2.435145 -2.001793 -0.842191 10 6 0 -0.699135 0.117345 -0.054187 11 6 0 -2.108966 2.530014 0.076931 12 1 0 -4.859867 1.988384 -0.793454 13 1 0 -5.887203 0.018659 -0.697383 14 6 0 -0.779971 2.514243 0.171781 15 6 0 -0.041444 1.272603 0.096011 16 1 0 -2.692464 3.423636 0.252230 17 1 0 -0.209200 3.416346 0.385877 18 1 0 1.029126 1.319311 0.286155 19 1 0 -2.885028 1.505240 -1.524570 20 1 0 -2.131278 0.022520 -1.624113 21 1 0 -2.414820 -1.636740 0.882061 22 1 0 -4.532940 -1.769533 0.996215 23 1 0 -5.617642 0.026546 1.052119 24 1 0 -4.538944 1.926605 0.932649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526020 0.000000 3 C 2.595521 1.503707 0.000000 4 C 3.007768 2.612393 1.496373 0.000000 5 C 2.647613 3.059162 2.622435 1.513452 0.000000 6 C 1.522903 2.639154 3.001119 2.600122 1.526063 7 H 4.127690 2.625238 2.194917 3.486825 4.705502 8 H 1.107312 2.158835 3.295296 3.797380 3.421286 9 H 2.188729 1.112803 2.119824 3.413992 3.970591 10 C 3.871884 2.500063 1.482645 2.523643 3.870224 11 C 4.397256 3.847616 2.526387 1.477061 2.533955 12 H 3.408702 3.907876 3.363063 2.125167 1.111133 13 H 2.162433 3.401105 3.765931 3.302300 2.150379 14 C 5.182154 4.278264 2.869621 2.461684 3.763236 15 C 4.972766 3.737568 2.475190 2.877670 4.321590 16 H 4.975690 4.690624 3.482539 2.170638 2.658402 17 H 6.242873 5.356861 3.956853 3.460718 4.645164 18 H 5.943152 4.620484 3.478495 3.963969 5.398301 19 H 3.486498 3.105838 1.963290 1.188154 2.114273 20 H 3.023648 2.093861 1.188952 1.987247 3.061601 21 H 2.113565 1.118794 2.164117 3.260160 3.693164 22 H 1.115513 2.122783 3.339932 3.772494 3.304285 23 H 2.113535 3.310512 3.791306 3.342596 2.128287 24 H 3.337456 3.772695 3.342255 2.171187 1.113863 6 7 8 9 10 6 C 0.000000 7 H 4.957611 0.000000 8 H 2.177921 4.736064 0.000000 9 H 3.466172 2.695573 2.292679 0.000000 10 C 4.391867 1.089791 4.579735 2.850513 0.000000 11 C 3.887589 3.867294 5.253991 4.635564 2.797461 12 H 2.150695 5.521049 3.940591 4.669386 4.621580 13 H 1.109047 5.802949 2.286302 4.002487 5.228718 14 C 4.972954 3.400316 6.029176 4.915518 2.408883 15 C 5.197058 2.116909 5.748572 4.163135 1.337810 16 H 4.155863 4.933846 5.832519 5.540691 3.872830 17 H 5.945912 4.261281 7.105674 5.984916 3.364090 18 H 6.255005 2.491129 6.699551 4.929915 2.132472 19 H 3.093781 3.924395 3.989774 3.601016 2.977652 20 H 3.408918 2.743152 3.373033 2.191251 2.127133 21 H 3.254465 2.463708 2.848374 1.762589 2.626204 22 H 2.100281 4.507601 1.769740 2.799005 4.400195 23 H 1.114070 5.554691 2.821825 4.222660 5.042209 24 H 2.151667 5.199583 4.231390 4.796701 4.357913 11 12 13 14 15 11 C 0.000000 12 H 2.935709 0.000000 13 H 4.602340 2.223615 0.000000 14 C 1.332469 4.225371 5.750409 0.000000 15 C 2.419937 4.951838 6.031148 1.446663 0.000000 16 H 1.081554 2.801971 4.764661 2.119221 3.417493 17 H 2.118996 5.005857 6.705031 1.088764 2.169747 18 H 3.370044 6.024405 7.105958 2.171123 1.088327 19 H 2.053592 2.160544 3.450683 2.885647 3.281215 20 H 3.030111 3.464075 3.868568 3.355584 2.981432 21 H 4.254835 4.682641 4.158417 4.517508 3.836021 22 H 5.020641 4.175133 2.810682 5.754581 5.498954 23 H 4.419180 2.798066 1.770165 5.510598 5.793167 24 H 2.645968 1.756770 2.848695 3.879964 4.621168 16 17 18 19 20 16 H 0.000000 17 H 2.486868 0.000000 18 H 4.275461 2.437407 0.000000 19 H 2.621897 3.802919 4.316699 0.000000 20 H 3.924689 4.387767 3.913941 1.666285 0.000000 21 H 5.106973 5.535760 4.577565 3.985599 3.019014 22 H 5.559665 6.779424 6.401696 4.449057 3.980648 23 H 4.553758 6.417622 6.814504 4.036464 4.395107 24 H 2.472562 4.611396 5.638277 2.991807 3.994925 21 22 23 24 21 H 0.000000 22 H 2.125347 0.000000 23 H 3.612964 2.098953 0.000000 24 H 4.148721 3.696689 2.188169 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 -2.419752 0.776078 -0.148763 2 6 0 -1.096253 1.526423 -0.030149 3 6 0 0.126382 0.739752 0.353838 4 6 0 0.126563 -0.756123 0.315251 5 6 0 -1.130701 -1.532491 -0.011974 6 6 0 -2.431752 -0.746777 -0.149048 7 1 0 1.347180 2.460581 -0.251190 8 1 0 -3.130722 1.174869 0.600655 9 1 0 -1.179897 2.376477 0.683113 10 6 0 1.400368 1.395320 -0.027510 11 6 0 1.399326 -1.401887 -0.065239 12 1 0 -1.264972 -2.290937 0.788868 13 1 0 -3.142363 -1.111317 0.620451 14 6 0 2.541121 -0.722006 -0.162906 15 6 0 2.552726 0.724345 -0.135225 16 1 0 1.348188 -2.473055 -0.205752 17 1 0 3.492067 -1.220369 -0.343857 18 1 0 3.504395 1.216937 -0.325319 19 1 0 0.185024 -0.854697 1.497865 20 1 0 0.088002 0.808222 1.540196 21 1 0 -0.948420 2.013997 -1.026199 22 1 0 -2.843050 1.057885 -1.141625 23 1 0 -2.874940 -1.040781 -1.127975 24 1 0 -0.988659 -2.133610 -0.938887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5348957 1.1020494 0.8053580 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 304.0260648320 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007450 0.003311 0.000308 Ang= 0.93 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) = 0.613674404660E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317488 -0.006098173 0.002502515 2 6 -0.001152458 -0.013532776 0.019897763 3 6 0.008241368 -0.022383146 -0.038498184 4 6 -0.016650169 0.020732921 -0.040149005 5 6 -0.004808875 0.003286416 0.011373398 6 6 -0.006115622 0.002663702 0.001843524 7 1 0.001152757 -0.000785002 -0.004725254 8 1 -0.000703387 0.002706359 -0.001252088 9 1 -0.003859307 -0.000987701 0.001220868 10 6 0.008525859 -0.010756817 0.009331663 11 6 -0.009813388 0.010246129 0.010932251 12 1 -0.001484972 0.001027181 0.000728756 13 1 0.000885767 -0.001141725 -0.000594804 14 6 0.011823307 0.013335304 0.002552625 15 6 0.008822359 -0.001895383 0.005940200 16 1 -0.001151990 0.004996852 0.000941602 17 1 0.000575302 0.000685152 0.000043200 18 1 0.000196573 -0.000649179 -0.000579671 19 1 -0.007818732 0.011647147 0.009988342 20 1 0.011494417 -0.009881642 0.012783642 21 1 0.003055231 0.002083456 -0.001700691 22 1 -0.000657582 -0.004901510 -0.001495604 23 1 -0.003291294 0.001131061 -0.000893866 24 1 0.002417348 -0.001528627 -0.000191184 ------------------------------------------------------------------- Cartesian Forces: Max 0.040149005 RMS 0.009918045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045667626 RMS 0.006082216 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.16D-02 DEPred=-7.93D-02 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 1.51D+00 DXNew= 1.4270D+00 4.5230D+00 Trust test= 7.77D-01 RLast= 1.51D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01400 0.01804 0.01938 0.02178 0.02219 Eigenvalues --- 0.02281 0.02358 0.02504 0.02681 0.02879 Eigenvalues --- 0.03029 0.03771 0.04008 0.04515 0.05025 Eigenvalues --- 0.05679 0.06049 0.06096 0.06338 0.06618 Eigenvalues --- 0.06631 0.06698 0.07455 0.09485 0.10257 Eigenvalues --- 0.10323 0.10346 0.10457 0.11157 0.12688 Eigenvalues --- 0.13432 0.15844 0.15947 0.15975 0.15988 Eigenvalues --- 0.18230 0.19716 0.20806 0.21893 0.21925 Eigenvalues --- 0.22036 0.22360 0.33625 0.33651 0.33688 Eigenvalues --- 0.33761 0.35369 0.37104 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37248 Eigenvalues --- 0.37528 0.38623 0.40801 0.41825 0.45144 Eigenvalues --- 0.47387 0.50989 0.55207 0.57303 0.58974 Eigenvalues --- 0.68355 RFO step: Lambda=-2.55520806D-02 EMin= 1.39994320D-02 Quartic linear search produced a step of -0.00174. Iteration 1 RMS(Cart)= 0.05147545 RMS(Int)= 0.00187692 Iteration 2 RMS(Cart)= 0.00235843 RMS(Int)= 0.00077757 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00077757 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88376 0.00702 0.00004 -0.00369 -0.00423 2.87953 R2 2.87787 0.01160 0.00006 0.00629 0.00537 2.88324 R3 2.09252 -0.00051 0.00000 -0.00543 -0.00543 2.08708 R4 2.10801 0.00099 -0.00002 -0.00107 -0.00109 2.10693 R5 2.84159 0.01752 -0.00006 0.01502 0.01541 2.85700 R6 2.10289 -0.00138 0.00001 -0.00897 -0.00895 2.09394 R7 2.11421 -0.00118 0.00000 -0.00794 -0.00794 2.10628 R8 2.82773 0.04567 0.00077 0.16140 0.16437 2.99211 R9 2.80179 0.01355 -0.00005 0.02352 0.02396 2.82575 R10 2.24679 -0.01250 -0.00008 -0.03197 -0.03205 2.21475 R11 2.86001 0.00892 0.00000 -0.00019 0.00035 2.86036 R12 2.79124 0.01879 0.00014 0.01807 0.01875 2.80999 R13 2.24529 -0.00833 0.00002 -0.03144 -0.03141 2.21387 R14 2.88384 0.00757 0.00004 -0.00329 -0.00368 2.88016 R15 2.09974 0.00073 0.00001 -0.00409 -0.00408 2.09566 R16 2.10490 -0.00131 0.00001 -0.00907 -0.00905 2.09584 R17 2.09580 -0.00021 0.00000 -0.00455 -0.00456 2.09124 R18 2.10529 0.00077 -0.00002 -0.00177 -0.00179 2.10350 R19 2.05941 0.00040 0.00002 -0.00016 -0.00014 2.05926 R20 2.52810 0.01375 0.00002 0.01759 0.01696 2.54505 R21 2.51800 0.01995 0.00003 0.02212 0.02155 2.53955 R22 2.04384 0.00490 0.00005 0.00862 0.00867 2.05251 R23 2.73380 0.01822 0.00002 0.04104 0.03985 2.77364 R24 2.05747 0.00088 0.00000 0.00261 0.00261 2.06008 R25 2.05664 0.00006 0.00000 0.00109 0.00109 2.05773 A1 2.09270 0.00345 0.00003 0.01200 0.01119 2.10390 A2 1.90410 -0.00070 -0.00004 0.00071 0.00097 1.90508 A3 1.84842 -0.00106 0.00003 -0.00688 -0.00670 1.84172 A4 1.93392 -0.00104 -0.00005 -0.00419 -0.00391 1.93002 A5 1.82292 -0.00086 0.00002 0.00104 0.00120 1.82412 A6 1.84186 -0.00020 0.00002 -0.00502 -0.00512 1.83674 A7 2.05758 -0.00045 0.00010 -0.00099 0.00000 2.05758 A8 1.93931 -0.00099 -0.00005 -0.01410 -0.01430 1.92501 A9 1.83349 0.00115 -0.00001 0.01219 0.01177 1.84526 A10 1.87242 0.00025 -0.00003 0.00062 0.00013 1.87255 A11 1.92613 0.00013 -0.00004 0.00026 0.00001 1.92613 A12 1.82107 -0.00004 0.00002 0.00263 0.00284 1.82391 A13 2.11355 -0.00489 -0.00010 -0.02330 -0.02457 2.08898 A14 1.98412 0.00374 0.00038 -0.02346 -0.02776 1.95635 A15 1.77055 0.00045 0.00019 0.01445 0.01546 1.78601 A16 2.02114 -0.00194 -0.00004 -0.01709 -0.01772 2.00343 A17 1.65420 0.00732 -0.00063 0.09452 0.09368 1.74787 A18 1.83270 -0.00319 -0.00023 -0.00326 -0.00300 1.82970 A19 2.11564 -0.00464 -0.00011 -0.02168 -0.02354 2.09210 A20 2.03063 -0.00180 -0.00015 -0.00653 -0.00837 2.02225 A21 1.62810 0.00919 0.00023 0.08654 0.08647 1.71457 A22 2.02179 0.00345 0.00043 -0.03207 -0.03633 1.98546 A23 1.78597 -0.00249 -0.00023 0.00999 0.01073 1.79670 A24 1.74947 -0.00105 -0.00046 0.02438 0.02409 1.77356 A25 2.05279 0.00201 0.00010 0.00577 0.00694 2.05973 A26 1.86994 -0.00209 0.00000 -0.01123 -0.01167 1.85828 A27 1.92925 0.00049 -0.00006 0.00243 0.00215 1.93140 A28 1.88931 0.00112 -0.00003 0.00823 0.00790 1.89721 A29 1.88791 -0.00210 -0.00003 -0.00936 -0.00973 1.87818 A30 1.82019 0.00048 0.00002 0.00442 0.00461 1.82479 A31 2.10379 0.00345 0.00001 0.01075 0.01008 2.11387 A32 1.91092 -0.00006 -0.00004 0.00563 0.00585 1.91677 A33 1.84127 -0.00183 0.00002 -0.00828 -0.00815 1.83312 A34 1.89095 -0.00101 -0.00002 -0.00075 -0.00070 1.89025 A35 1.85689 -0.00086 0.00001 -0.00544 -0.00518 1.85171 A36 1.84215 -0.00014 0.00002 -0.00454 -0.00459 1.83756 A37 2.02981 0.00025 -0.00006 0.00125 0.00053 2.03033 A38 2.14016 -0.00110 0.00006 -0.00532 -0.00395 2.13621 A39 2.11270 0.00086 0.00000 0.00430 0.00364 2.11634 A40 2.13434 -0.00287 0.00006 -0.00606 -0.00472 2.12962 A41 2.01056 0.00307 -0.00002 0.00881 0.00813 2.01869 A42 2.13688 -0.00017 -0.00003 -0.00238 -0.00307 2.13381 A43 2.11251 0.00127 0.00005 0.00683 0.00643 2.11894 A44 2.12594 -0.00047 -0.00004 -0.00375 -0.00367 2.12226 A45 2.04183 -0.00094 -0.00001 -0.00479 -0.00470 2.03713 A46 2.08986 0.00567 0.00007 0.02007 0.01971 2.10957 A47 2.14156 -0.00350 -0.00007 -0.01282 -0.01269 2.12887 A48 2.04450 -0.00226 0.00000 -0.00723 -0.00700 2.03750 D1 -0.20653 -0.00369 0.00020 -0.05745 -0.05743 -0.26396 D2 -2.37738 -0.00278 0.00021 -0.04472 -0.04482 -2.42220 D3 1.94655 -0.00289 0.00021 -0.04789 -0.04779 1.89876 D4 2.04933 -0.00278 0.00012 -0.05189 -0.05183 1.99750 D5 -0.12151 -0.00187 0.00012 -0.03917 -0.03922 -0.16074 D6 -2.08077 -0.00198 0.00012 -0.04233 -0.04219 -2.12296 D7 -2.25884 -0.00386 0.00014 -0.06079 -0.06060 -2.31944 D8 1.85350 -0.00294 0.00014 -0.04807 -0.04799 1.80551 D9 -0.10576 -0.00306 0.00014 -0.05123 -0.05095 -0.15672 D10 0.01491 -0.00016 -0.00002 -0.00034 -0.00028 0.01463 D11 2.22467 0.00135 -0.00007 0.01364 0.01368 2.23835 D12 -2.08364 0.00024 -0.00006 0.00679 0.00690 -2.07674 D13 -2.22752 -0.00129 0.00007 -0.00836 -0.00828 -2.23580 D14 -0.01776 0.00022 0.00001 0.00561 0.00567 -0.01209 D15 1.95712 -0.00089 0.00003 -0.00123 -0.00110 1.95601 D16 2.08025 -0.00015 0.00005 -0.00124 -0.00127 2.07898 D17 -1.99317 0.00136 0.00000 0.01274 0.01268 -1.98049 D18 -0.01830 0.00025 0.00001 0.00589 0.00591 -0.01239 D19 0.24048 0.00307 -0.00023 0.05462 0.05343 0.29390 D20 2.77201 -0.00249 0.00038 -0.05699 -0.05582 2.71619 D21 -1.55354 -0.00446 0.00043 -0.06205 -0.06198 -1.61552 D22 2.44420 0.00159 -0.00025 0.03507 0.03401 2.47821 D23 -1.30745 -0.00397 0.00036 -0.07654 -0.07524 -1.38269 D24 0.65018 -0.00594 0.00041 -0.08160 -0.08140 0.56879 D25 -1.86526 0.00174 -0.00026 0.03862 0.03743 -1.82783 D26 0.66627 -0.00382 0.00035 -0.07298 -0.07182 0.59445 D27 2.62390 -0.00579 0.00040 -0.07805 -0.07798 2.54593 D28 -0.07972 -0.00032 0.00006 -0.00122 -0.00116 -0.08088 D29 2.54396 -0.00550 0.00064 -0.13570 -0.13541 2.40855 D30 -1.93936 -0.00220 0.00022 -0.06413 -0.06363 -2.00299 D31 -2.59917 0.00353 -0.00062 0.11473 0.11421 -2.48496 D32 0.02451 -0.00164 -0.00004 -0.01975 -0.02004 0.00447 D33 1.82437 0.00165 -0.00047 0.05182 0.05175 1.87612 D34 1.77796 0.00371 -0.00007 0.07168 0.07141 1.84936 D35 -1.88155 -0.00147 0.00051 -0.06279 -0.06284 -1.94439 D36 -0.08169 0.00183 0.00008 0.00877 0.00894 -0.07275 D37 0.31172 0.00625 -0.00033 0.11150 0.11049 0.42221 D38 -2.79580 0.00602 -0.00034 0.10352 0.10251 -2.69329 D39 2.87703 -0.00023 0.00024 0.00398 0.00464 2.88167 D40 -0.23049 -0.00045 0.00022 -0.00401 -0.00334 -0.23383 D41 -1.60801 0.00585 -0.00059 0.10673 0.10621 -1.50180 D42 1.56766 0.00563 -0.00060 0.09875 0.09823 1.66589 D43 -0.11553 -0.00272 0.00014 -0.05251 -0.05141 -0.16694 D44 -2.24632 -0.00390 0.00011 -0.05830 -0.05716 -2.30348 D45 2.06396 -0.00357 0.00012 -0.05865 -0.05736 2.00661 D46 -2.74167 0.00388 -0.00037 0.07423 0.07248 -2.66919 D47 1.41072 0.00271 -0.00040 0.06845 0.06673 1.47745 D48 -0.56218 0.00303 -0.00039 0.06809 0.06653 -0.49564 D49 1.65765 0.00523 0.00024 0.05215 0.05250 1.71015 D50 -0.47314 0.00405 0.00021 0.04636 0.04675 -0.42640 D51 -2.44604 0.00438 0.00022 0.04601 0.04655 -2.39949 D52 0.18124 0.00313 -0.00016 0.03993 0.03955 0.22079 D53 -3.01600 0.00359 -0.00011 0.04718 0.04671 -2.96929 D54 2.83306 -0.00410 0.00032 -0.08461 -0.08332 2.74975 D55 -0.36418 -0.00364 0.00037 -0.07736 -0.07616 -0.44034 D56 -1.54457 -0.00637 -0.00019 -0.07045 -0.07079 -1.61536 D57 1.54138 -0.00591 -0.00014 -0.06320 -0.06364 1.47774 D58 0.14568 0.00381 -0.00016 0.05586 0.05596 0.20164 D59 -2.07320 0.00191 -0.00009 0.03919 0.03929 -2.03391 D60 2.23651 0.00296 -0.00011 0.04740 0.04737 2.28389 D61 2.26651 0.00335 -0.00011 0.05171 0.05181 2.31832 D62 0.04763 0.00146 -0.00004 0.03503 0.03514 0.08276 D63 -1.92585 0.00251 -0.00007 0.04324 0.04322 -1.88262 D64 -2.05420 0.00342 -0.00012 0.05627 0.05619 -1.99800 D65 2.01010 0.00153 -0.00005 0.03960 0.03953 2.04963 D66 0.03663 0.00257 -0.00008 0.04780 0.04761 0.08424 D67 0.23347 0.00207 -0.00020 0.01568 0.01541 0.24888 D68 -3.04111 0.00110 -0.00011 0.01537 0.01515 -3.02596 D69 -2.87247 0.00185 -0.00021 0.00740 0.00711 -2.86536 D70 0.13614 0.00088 -0.00012 0.00709 0.00685 0.14299 D71 -0.19542 -0.00299 0.00019 -0.03640 -0.03629 -0.23171 D72 3.03059 -0.00092 0.00011 -0.01141 -0.01147 3.01912 D73 3.00583 -0.00358 0.00014 -0.04451 -0.04426 2.96157 D74 -0.05134 -0.00151 0.00005 -0.01952 -0.01944 -0.07078 D75 -0.01533 0.00031 -0.00001 0.00687 0.00668 -0.00865 D76 -3.03121 0.00136 -0.00009 0.00773 0.00749 -3.02372 D77 3.04576 -0.00165 0.00007 -0.01695 -0.01697 3.02879 D78 0.02988 -0.00060 -0.00001 -0.01608 -0.01616 0.01373 Item Value Threshold Converged? Maximum Force 0.045668 0.000450 NO RMS Force 0.006082 0.000300 NO Maximum Displacement 0.253004 0.001800 NO RMS Displacement 0.051407 0.001200 NO Predicted change in Energy=-1.633306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.299433 -1.269045 0.032431 2 6 0 -2.781348 -1.266706 -0.099188 3 6 0 -2.110892 0.017688 -0.531090 4 6 0 -2.905189 1.384642 -0.444258 5 6 0 -4.361192 1.385465 -0.030547 6 6 0 -5.076028 0.043564 0.075429 7 1 0 -0.192994 -0.862303 0.114054 8 1 0 -4.727788 -1.948964 -0.725201 9 1 0 -2.455130 -2.060366 -0.800253 10 6 0 -0.687949 0.089507 -0.077139 11 6 0 -2.136455 2.550290 0.067044 12 1 0 -4.897291 2.016671 -0.768110 13 1 0 -5.889584 0.023003 -0.674469 14 6 0 -0.799197 2.520387 0.196808 15 6 0 -0.051143 1.260008 0.118390 16 1 0 -2.720126 3.440363 0.283374 17 1 0 -0.231218 3.411645 0.464161 18 1 0 1.012694 1.306691 0.345946 19 1 0 -2.957942 1.621231 -1.590438 20 1 0 -2.048610 -0.111364 -1.694291 21 1 0 -2.391618 -1.593034 0.892750 22 1 0 -4.513075 -1.752410 1.014166 23 1 0 -5.587971 0.043834 1.063844 24 1 0 -4.493086 1.913195 0.935966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523782 0.000000 3 C 2.600568 1.511860 0.000000 4 C 3.035326 2.676576 1.583354 0.000000 5 C 2.655976 3.087820 2.680523 1.513638 0.000000 6 C 1.525743 2.648180 3.026643 2.604056 1.524113 7 H 4.127342 2.628420 2.206565 3.566017 4.737853 8 H 1.104438 2.155457 3.279259 3.809688 3.425690 9 H 2.172788 1.108064 2.123502 3.492473 4.012390 10 C 3.860115 2.494417 1.495324 2.593897 3.895432 11 C 4.389419 3.874659 2.602401 1.486983 2.513125 12 H 3.434273 3.962983 3.437459 2.114901 1.108973 13 H 2.167413 3.414005 3.781415 3.288415 2.146374 14 C 5.161247 4.284695 2.917855 2.477113 3.745337 15 C 4.944843 3.726344 2.491535 2.911647 4.314446 16 H 4.973501 4.722987 3.570605 2.188535 2.648443 17 H 6.216561 5.357938 4.005327 3.476218 4.626751 18 H 5.911972 4.606004 3.491062 3.997538 5.387635 19 H 3.575892 3.255026 2.100253 1.171532 2.111388 20 H 3.063984 2.101446 1.171994 2.129400 3.218163 21 H 2.117752 1.114594 2.168076 3.304224 3.688246 22 H 1.114939 2.115265 3.360290 3.814891 3.310703 23 H 2.108980 3.308670 3.825517 3.357001 2.121946 24 H 3.313689 3.756776 3.379356 2.169286 1.109073 6 7 8 9 10 6 C 0.000000 7 H 4.966499 0.000000 8 H 2.175419 4.738094 0.000000 9 H 3.473104 2.718193 2.276624 0.000000 10 C 4.390971 1.089715 4.571175 2.875374 0.000000 11 C 3.863268 3.927473 5.252232 4.702331 2.859093 12 H 2.153290 5.585437 3.969487 4.752622 4.680807 13 H 1.106636 5.818649 2.289323 4.018921 5.236242 14 C 4.943751 3.437575 6.021546 4.971875 2.448796 15 C 5.170208 2.127050 5.734121 4.200945 1.346784 16 H 4.139054 4.992795 5.838902 5.612709 3.935473 17 H 5.913313 4.288434 7.097172 6.040483 3.396794 18 H 6.224244 2.492387 6.685789 4.967560 2.133712 19 H 3.122570 4.088786 4.077656 3.798865 3.128756 20 H 3.510153 2.697653 3.390265 2.182470 2.122952 21 H 3.248464 2.444235 2.863938 1.757467 2.583431 22 H 2.103251 4.501732 1.763557 2.760814 4.383513 23 H 1.113126 5.552384 2.812800 4.209182 5.031316 24 H 2.139128 5.183601 4.210799 4.791337 4.339503 11 12 13 14 15 11 C 0.000000 12 H 2.933334 0.000000 13 H 4.585085 2.228929 0.000000 14 C 1.343872 4.240185 5.736558 0.000000 15 C 2.452751 4.984332 6.020482 1.467749 0.000000 16 H 1.086140 2.805809 4.758286 2.131623 3.450310 17 H 2.128277 5.023612 6.693017 1.090146 2.186670 18 H 3.397273 6.055833 7.094403 2.185920 1.088904 19 H 2.070082 2.143285 3.462349 2.943282 3.391173 20 H 3.192870 3.674414 3.976326 3.473241 3.025945 21 H 4.232498 4.697533 4.159750 4.465464 3.770584 22 H 5.005856 4.186896 2.810402 5.719944 5.457647 23 H 4.380514 2.779421 1.764408 5.460534 5.747124 24 H 2.591260 1.754413 2.848954 3.815737 4.563545 16 17 18 19 20 16 H 0.000000 17 H 2.495630 0.000000 18 H 4.300048 2.447881 0.000000 19 H 2.622398 3.855124 4.428823 0.000000 20 H 4.120298 4.513692 3.942719 1.959478 0.000000 21 H 5.080782 5.467891 4.505191 4.101030 3.000963 22 H 5.541987 6.730844 6.351279 4.536944 4.012774 23 H 4.513323 6.355830 6.758622 4.055916 4.489819 24 H 2.429302 4.542188 5.570421 2.970628 4.122202 21 22 23 24 21 H 0.000000 22 H 2.130897 0.000000 23 H 3.595175 2.093887 0.000000 24 H 4.087992 3.666493 2.170170 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 -2.405770 0.773201 -0.177452 2 6 0 -1.096632 1.541802 -0.045836 3 6 0 0.121414 0.786761 0.435825 4 6 0 0.126800 -0.796230 0.402359 5 6 0 -1.121595 -1.545721 -0.011010 6 6 0 -2.413372 -0.752501 -0.169236 7 1 0 1.346018 2.492131 -0.243136 8 1 0 -3.133376 1.169031 0.553089 9 1 0 -1.229072 2.414684 0.623749 10 6 0 1.394983 1.427696 -0.014974 11 6 0 1.388369 -1.430984 -0.063097 12 1 0 -1.280591 -2.335966 0.750603 13 1 0 -3.140838 -1.120129 0.579287 14 6 0 2.530285 -0.734633 -0.193923 15 6 0 2.538891 0.732800 -0.164709 16 1 0 1.337634 -2.500656 -0.244557 17 1 0 3.475360 -1.225800 -0.426316 18 1 0 3.485315 1.221796 -0.390268 19 1 0 0.178015 -0.988363 1.556894 20 1 0 0.087201 0.968675 1.593109 21 1 0 -0.905231 1.986612 -1.049743 22 1 0 -2.814652 1.049294 -1.177290 23 1 0 -2.835735 -1.044387 -1.156890 24 1 0 -0.950286 -2.100061 -0.956211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4302605 1.1078877 0.8036686 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 302.6458520699 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000641 0.000796 -0.000436 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) = 0.467643079921E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0013 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 -0.001195098 -0.004394808 0.003684888 2 6 -0.001137360 -0.003307718 0.015027078 3 6 -0.006450306 0.015285513 -0.027973084 4 6 0.010674060 -0.014736255 -0.035933313 5 6 -0.001681134 -0.000501818 0.008188906 6 6 -0.005203640 0.000607504 0.002493588 7 1 0.000836554 0.000490572 -0.004734187 8 1 -0.001218316 0.001982964 -0.002712525 9 1 -0.002021847 -0.002339204 -0.000180090 10 6 0.002764933 0.007077586 0.006278947 11 6 0.006845691 -0.000044404 0.006599410 12 1 -0.003208297 0.001177825 0.000231534 13 1 0.000566791 -0.001870644 -0.001892034 14 6 0.003017275 -0.001986508 0.002037685 15 6 -0.005404722 0.000523584 0.004084192 16 1 0.000584022 0.001971372 -0.000582163 17 1 -0.000020221 -0.001293890 -0.000459911 18 1 -0.000930560 0.000215327 -0.000381260 19 1 0.000058024 -0.000241500 0.011093541 20 1 0.003216508 0.002818303 0.014460204 21 1 0.002851991 0.001907074 -0.000244329 22 1 -0.001321175 -0.004717644 -0.000763635 23 1 -0.003958546 0.001130835 -0.000035582 24 1 0.002335374 0.000245935 0.001712142 ------------------------------------------------------------------- Cartesian Forces: Max 0.035933313 RMS 0.007257037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015879952 RMS 0.003181212 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.46D-02 DEPred=-1.63D-02 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 2.4000D+00 1.6054D+00 Trust test= 8.94D-01 RLast= 5.35D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01399 0.01729 0.01840 0.02176 0.02199 Eigenvalues --- 0.02266 0.02355 0.02506 0.02684 0.02956 Eigenvalues --- 0.03229 0.03837 0.04023 0.04482 0.05038 Eigenvalues --- 0.05498 0.06036 0.06119 0.06320 0.06429 Eigenvalues --- 0.06631 0.06696 0.07645 0.09447 0.10306 Eigenvalues --- 0.10329 0.10431 0.10548 0.11162 0.12668 Eigenvalues --- 0.13492 0.15846 0.15921 0.15973 0.15988 Eigenvalues --- 0.16689 0.19179 0.20166 0.21667 0.21864 Eigenvalues --- 0.21927 0.28373 0.33604 0.33637 0.33688 Eigenvalues --- 0.33719 0.36258 0.37180 0.37219 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37271 Eigenvalues --- 0.37914 0.40452 0.40633 0.41760 0.46082 Eigenvalues --- 0.47369 0.50043 0.55603 0.56673 0.58423 Eigenvalues --- 0.66869 RFO step: Lambda=-1.30404254D-02 EMin= 1.39891263D-02 Quartic linear search produced a step of 0.29053. Iteration 1 RMS(Cart)= 0.05710068 RMS(Int)= 0.00288283 Iteration 2 RMS(Cart)= 0.00448016 RMS(Int)= 0.00152442 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00152441 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00152441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87953 0.00631 -0.00123 0.00865 0.00617 2.88570 R2 2.88324 0.00443 0.00156 0.00309 0.00247 2.88570 R3 2.08708 0.00111 -0.00158 0.00204 0.00046 2.08755 R4 2.10693 0.00163 -0.00032 0.00483 0.00451 2.11144 R5 2.85700 0.01309 0.00448 0.02892 0.03431 2.89131 R6 2.09394 0.00119 -0.00260 0.00122 -0.00138 2.09256 R7 2.10628 0.00022 -0.00231 -0.00101 -0.00332 2.10296 R8 2.99211 -0.01588 0.04775 -0.08005 -0.02765 2.96445 R9 2.82575 0.00326 0.00696 0.01060 0.01840 2.84415 R10 2.21475 -0.01449 -0.00931 -0.03996 -0.04927 2.16547 R11 2.86036 0.01136 0.00010 0.02314 0.02445 2.88481 R12 2.80999 0.00933 0.00545 0.02352 0.03020 2.84019 R13 2.21387 -0.01090 -0.00913 -0.03297 -0.04210 2.17178 R14 2.88016 0.00618 -0.00107 0.00885 0.00686 2.88702 R15 2.09566 0.00207 -0.00119 0.00411 0.00293 2.09858 R16 2.09584 0.00133 -0.00263 0.00150 -0.00113 2.09472 R17 2.09124 0.00090 -0.00132 0.00169 0.00037 2.09161 R18 2.10350 0.00179 -0.00052 0.00510 0.00459 2.10809 R19 2.05926 -0.00088 -0.00004 -0.00507 -0.00511 2.05415 R20 2.54505 -0.00466 0.00493 -0.01485 -0.01143 2.53362 R21 2.53955 -0.00151 0.00626 -0.00829 -0.00305 2.53650 R22 2.05251 0.00119 0.00252 0.00054 0.00305 2.05556 R23 2.77364 -0.00732 0.01158 -0.03136 -0.02225 2.75140 R24 2.06008 -0.00118 0.00076 -0.00577 -0.00501 2.05507 R25 2.05773 -0.00098 0.00032 -0.00474 -0.00443 2.05330 A1 2.10390 -0.00282 0.00325 -0.01857 -0.01673 2.08717 A2 1.90508 0.00156 0.00028 0.00509 0.00572 1.91080 A3 1.84172 0.00096 -0.00195 0.01197 0.01039 1.85211 A4 1.93002 -0.00011 -0.00113 -0.00801 -0.00911 1.92091 A5 1.82412 0.00155 0.00035 0.01919 0.02037 1.84449 A6 1.83674 -0.00091 -0.00149 -0.00659 -0.00824 1.82850 A7 2.05758 0.00285 0.00000 0.01371 0.01554 2.07312 A8 1.92501 -0.00262 -0.00416 -0.02423 -0.02923 1.89578 A9 1.84526 0.00112 0.00342 0.01935 0.02251 1.86778 A10 1.87255 -0.00022 0.00004 -0.00305 -0.00327 1.86928 A11 1.92613 -0.00189 0.00000 -0.00892 -0.01023 1.91590 A12 1.82391 0.00048 0.00083 0.00178 0.00306 1.82697 A13 2.08898 -0.00061 -0.00714 -0.00660 -0.01565 2.07333 A14 1.95635 -0.00113 -0.00807 -0.05363 -0.06860 1.88775 A15 1.78601 0.00343 0.00449 0.04447 0.04948 1.83548 A16 2.00343 -0.00020 -0.00515 -0.00122 -0.00752 1.99591 A17 1.74787 -0.00026 0.02722 0.04180 0.06783 1.81571 A18 1.82970 -0.00042 -0.00087 0.00077 0.00125 1.83095 A19 2.09210 0.00015 -0.00684 -0.00585 -0.01647 2.07563 A20 2.02225 -0.00177 -0.00243 -0.00626 -0.01221 2.01004 A21 1.71457 0.00130 0.02512 0.03237 0.05663 1.77121 A22 1.98546 -0.00076 -0.01055 -0.05825 -0.07624 1.90922 A23 1.79670 0.00129 0.00312 0.03179 0.03687 1.83356 A24 1.77356 0.00118 0.00700 0.05010 0.05824 1.83180 A25 2.05973 0.00337 0.00202 0.01813 0.02266 2.08239 A26 1.85828 -0.00062 -0.00339 -0.00175 -0.00554 1.85273 A27 1.93140 -0.00126 0.00063 -0.00816 -0.00864 1.92276 A28 1.89721 -0.00130 0.00230 -0.00933 -0.00828 1.88892 A29 1.87818 -0.00101 -0.00283 -0.00200 -0.00511 1.87308 A30 1.82479 0.00053 0.00134 0.00123 0.00287 1.82766 A31 2.11387 -0.00352 0.00293 -0.02065 -0.01869 2.09518 A32 1.91677 0.00066 0.00170 -0.00085 0.00085 1.91762 A33 1.83312 0.00117 -0.00237 0.01237 0.01066 1.84378 A34 1.89025 0.00164 -0.00020 0.00723 0.00723 1.89748 A35 1.85171 0.00122 -0.00150 0.01002 0.00891 1.86062 A36 1.83756 -0.00096 -0.00133 -0.00626 -0.00776 1.82980 A37 2.03033 -0.00167 0.00015 -0.00886 -0.01003 2.02030 A38 2.13621 0.00277 -0.00115 0.01617 0.01747 2.15368 A39 2.11634 -0.00109 0.00106 -0.00689 -0.00715 2.10919 A40 2.12962 0.00174 -0.00137 0.01461 0.01623 2.14585 A41 2.01869 0.00041 0.00236 0.00210 0.00296 2.02165 A42 2.13381 -0.00214 -0.00089 -0.01633 -0.01879 2.11503 A43 2.11894 -0.00230 0.00187 -0.01450 -0.01295 2.10599 A44 2.12226 0.00186 -0.00107 0.01264 0.01170 2.13396 A45 2.03713 0.00045 -0.00137 0.00233 0.00113 2.03826 A46 2.10957 0.00001 0.00573 -0.00448 0.00037 2.10995 A47 2.12887 0.00023 -0.00369 0.00632 0.00294 2.13181 A48 2.03750 -0.00015 -0.00203 0.00071 -0.00096 2.03654 D1 -0.26396 -0.00130 -0.01669 -0.04903 -0.06511 -0.32907 D2 -2.42220 -0.00096 -0.01302 -0.03436 -0.04707 -2.46927 D3 1.89876 -0.00091 -0.01388 -0.03534 -0.04839 1.85037 D4 1.99750 -0.00248 -0.01506 -0.07306 -0.08803 1.90947 D5 -0.16074 -0.00214 -0.01140 -0.05839 -0.07000 -0.23073 D6 -2.12296 -0.00208 -0.01226 -0.05936 -0.07131 -2.19427 D7 -2.31944 -0.00235 -0.01760 -0.07247 -0.08977 -2.40921 D8 1.80551 -0.00202 -0.01394 -0.05780 -0.07173 1.73378 D9 -0.15672 -0.00196 -0.01480 -0.05877 -0.07305 -0.22977 D10 0.01463 -0.00006 -0.00008 0.00107 0.00117 0.01580 D11 2.23835 -0.00017 0.00397 -0.00798 -0.00420 2.23415 D12 -2.07674 -0.00039 0.00200 -0.00933 -0.00738 -2.08412 D13 -2.23580 0.00042 -0.00241 0.01973 0.01770 -2.21810 D14 -0.01209 0.00031 0.00165 0.01069 0.01233 0.00024 D15 1.95601 0.00010 -0.00032 0.00934 0.00915 1.96516 D16 2.07898 0.00072 -0.00037 0.02096 0.02083 2.09981 D17 -1.98049 0.00061 0.00368 0.01191 0.01546 -1.96503 D18 -0.01239 0.00039 0.00172 0.01056 0.01228 -0.00011 D19 0.29390 0.00193 0.01552 0.05129 0.06591 0.35982 D20 2.71619 -0.00069 -0.01622 -0.03044 -0.04386 2.67232 D21 -1.61552 0.00018 -0.01801 -0.02756 -0.04619 -1.66171 D22 2.47821 0.00033 0.00988 0.02603 0.03495 2.51316 D23 -1.38269 -0.00229 -0.02186 -0.05569 -0.07483 -1.45751 D24 0.56879 -0.00142 -0.02365 -0.05282 -0.07715 0.49164 D25 -1.82783 -0.00016 0.01087 0.02205 0.03176 -1.79607 D26 0.59445 -0.00278 -0.02087 -0.05968 -0.07801 0.51644 D27 2.54593 -0.00191 -0.02265 -0.05680 -0.08034 2.46559 D28 -0.08088 -0.00002 -0.00034 -0.00073 -0.00110 -0.08199 D29 2.40855 -0.00405 -0.03934 -0.13227 -0.17369 2.23486 D30 -2.00299 -0.00251 -0.01849 -0.05857 -0.07783 -2.08082 D31 -2.48496 0.00302 0.03318 0.10331 0.13872 -2.34624 D32 0.00447 -0.00101 -0.00582 -0.02823 -0.03387 -0.02940 D33 1.87612 0.00054 0.01503 0.04548 0.06199 1.93811 D34 1.84936 0.00373 0.02075 0.07914 0.10068 1.95005 D35 -1.94439 -0.00030 -0.01826 -0.05240 -0.07190 -2.01629 D36 -0.07275 0.00125 0.00260 0.02130 0.02396 -0.04879 D37 0.42221 0.00429 0.03210 0.12758 0.15783 0.58004 D38 -2.69329 0.00380 0.02978 0.10956 0.13758 -2.55571 D39 2.88167 0.00165 0.00135 0.04919 0.05148 2.93314 D40 -0.23383 0.00116 -0.00097 0.03118 0.03123 -0.20260 D41 -1.50180 0.00101 0.03086 0.09864 0.12964 -1.37216 D42 1.66589 0.00052 0.02854 0.08063 0.10939 1.77528 D43 -0.16694 -0.00162 -0.01493 -0.04785 -0.06167 -0.22861 D44 -2.30348 -0.00172 -0.01661 -0.04653 -0.06172 -2.36520 D45 2.00661 -0.00140 -0.01666 -0.04310 -0.05803 1.94858 D46 -2.66919 0.00269 0.02106 0.06342 0.08089 -2.58830 D47 1.47745 0.00260 0.01939 0.06474 0.08084 1.55830 D48 -0.49564 0.00291 0.01933 0.06817 0.08453 -0.41111 D49 1.71015 0.00091 0.01525 0.01090 0.02635 1.73650 D50 -0.42640 0.00082 0.01358 0.01222 0.02630 -0.40010 D51 -2.39949 0.00114 0.01352 0.01564 0.02998 -2.36951 D52 0.22079 0.00037 0.01149 0.01419 0.02519 0.24598 D53 -2.96929 0.00072 0.01357 0.02243 0.03518 -2.93411 D54 2.74975 -0.00305 -0.02421 -0.09122 -0.11187 2.63787 D55 -0.44034 -0.00270 -0.02213 -0.08298 -0.10188 -0.54222 D56 -1.61536 -0.00120 -0.02057 -0.04929 -0.07040 -1.68576 D57 1.47774 -0.00085 -0.01849 -0.04106 -0.06041 1.41733 D58 0.20164 0.00150 0.01626 0.04738 0.06306 0.26470 D59 -2.03391 0.00199 0.01141 0.05964 0.07103 -1.96288 D60 2.28389 0.00176 0.01376 0.05876 0.07233 2.35622 D61 2.31832 0.00202 0.01505 0.05034 0.06499 2.38331 D62 0.08276 0.00251 0.01021 0.06261 0.07296 0.15572 D63 -1.88262 0.00229 0.01256 0.06173 0.07426 -1.80836 D64 -1.99800 0.00150 0.01633 0.04624 0.06182 -1.93619 D65 2.04963 0.00199 0.01148 0.05851 0.06979 2.11942 D66 0.08424 0.00177 0.01383 0.05763 0.07109 0.15533 D67 0.24888 -0.00072 0.00448 -0.01831 -0.01443 0.23445 D68 -3.02596 -0.00001 0.00440 0.00515 0.00926 -3.01670 D69 -2.86536 -0.00123 0.00207 -0.03719 -0.03565 -2.90101 D70 0.14299 -0.00052 0.00199 -0.01373 -0.01196 0.13103 D71 -0.23171 0.00023 -0.01054 0.00185 -0.00820 -0.23991 D72 3.01912 0.00011 -0.00333 -0.00347 -0.00690 3.01223 D73 2.96157 -0.00022 -0.01286 -0.00752 -0.01938 2.94219 D74 -0.07078 -0.00034 -0.00565 -0.01284 -0.01808 -0.08886 D75 -0.00865 0.00013 0.00194 0.00015 0.00179 -0.00686 D76 -3.02372 -0.00057 0.00218 -0.02257 -0.02093 -3.04465 D77 3.02879 0.00035 -0.00493 0.00591 0.00126 3.03006 D78 0.01373 -0.00036 -0.00469 -0.01681 -0.02146 -0.00774 Item Value Threshold Converged? Maximum Force 0.015880 0.000450 NO RMS Force 0.003181 0.000300 NO Maximum Displacement 0.251370 0.001800 NO RMS Displacement 0.059462 0.001200 NO Predicted change in Energy=-7.496335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.292303 -1.263400 0.067581 2 6 0 -2.774017 -1.235490 -0.093336 3 6 0 -2.115315 0.028487 -0.649596 4 6 0 -2.900986 1.384355 -0.577277 5 6 0 -4.335497 1.379525 -0.055176 6 6 0 -5.071634 0.049484 0.096813 7 1 0 -0.213362 -0.858844 0.031422 8 1 0 -4.729685 -1.947065 -0.681835 9 1 0 -2.472469 -2.075356 -0.748988 10 6 0 -0.708751 0.097038 -0.118477 11 6 0 -2.147812 2.527148 0.043726 12 1 0 -4.918680 2.022101 -0.748180 13 1 0 -5.896536 0.013830 -0.640303 14 6 0 -0.822610 2.498977 0.255150 15 6 0 -0.083072 1.247889 0.167256 16 1 0 -2.737804 3.408917 0.283741 17 1 0 -0.270209 3.371947 0.594884 18 1 0 0.967928 1.282053 0.440839 19 1 0 -2.989269 1.657256 -1.690165 20 1 0 -1.997138 -0.164587 -1.772935 21 1 0 -2.336692 -1.482027 0.899828 22 1 0 -4.490990 -1.754512 1.051322 23 1 0 -5.577549 0.076866 1.090672 24 1 0 -4.388111 1.899400 0.922415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527045 0.000000 3 C 2.631082 1.530017 0.000000 4 C 3.059772 2.667191 1.568722 0.000000 5 C 2.646126 3.045977 2.666055 1.526576 0.000000 6 C 1.527048 2.639386 3.049162 2.635903 1.527745 7 H 4.099113 2.591212 2.206482 3.553277 4.691459 8 H 1.104684 2.162709 3.277007 3.801767 3.407974 9 H 2.153568 1.107332 2.136256 3.490373 3.986032 10 C 3.837610 2.457964 1.505061 2.583326 3.847345 11 C 4.355188 3.816853 2.593273 1.502962 2.472405 12 H 3.442721 3.954782 3.441377 2.122974 1.110523 13 H 2.169326 3.407359 3.781261 3.294788 2.155073 14 C 5.121468 4.227964 2.931378 2.500993 3.699980 15 C 4.902462 3.671003 2.506831 2.917806 4.260273 16 H 4.928867 4.659830 3.561730 2.206090 2.604980 17 H 6.159686 5.288779 4.016451 3.499354 4.573718 18 H 5.855654 4.541533 3.502409 4.001940 5.327462 19 H 3.649356 3.311220 2.121195 1.149256 2.136037 20 H 3.140488 2.138089 1.145920 2.155402 3.286776 21 H 2.136551 1.112838 2.175173 3.273593 3.618803 22 H 1.117325 2.127821 3.422870 3.877232 3.327266 23 H 2.120114 3.314204 3.875299 3.414025 2.133678 24 H 3.277685 3.669412 3.337235 2.173911 1.108477 6 7 8 9 10 6 C 0.000000 7 H 4.942887 0.000000 8 H 2.170122 4.700014 0.000000 9 H 3.462077 2.681884 2.261856 0.000000 10 C 4.368450 1.087010 4.545728 2.868369 0.000000 11 C 3.832802 3.899640 5.216426 4.681543 2.828894 12 H 2.151423 5.572040 3.974217 4.772117 4.671819 13 H 1.106831 5.788889 2.282186 4.012573 5.214627 14 C 4.907065 3.419971 5.992535 4.965365 2.433490 15 C 5.130973 2.115123 5.702605 4.194362 1.340736 16 H 4.094813 4.964902 5.795384 5.586965 3.904789 17 H 5.860078 4.268526 7.057538 6.027359 3.380271 18 H 6.173645 2.479215 6.644577 4.952193 2.127992 19 H 3.180324 4.123139 4.127579 3.883978 3.178875 20 H 3.604761 2.630504 3.440137 2.219334 2.113201 21 H 3.235779 2.377186 2.905914 1.757575 2.486078 22 H 2.121942 4.487818 1.760082 2.723690 4.370583 23 H 1.115552 5.547257 2.820807 4.202134 5.016736 24 H 2.137992 5.082352 4.181577 4.718257 4.227251 11 12 13 14 15 11 C 0.000000 12 H 2.925731 0.000000 13 H 4.564822 2.236289 0.000000 14 C 1.342257 4.244040 5.720360 0.000000 15 C 2.432060 4.982021 5.997617 1.455976 0.000000 16 H 1.087756 2.782866 4.728431 2.120560 3.425086 17 H 2.131397 5.023365 6.667698 1.087494 2.174744 18 H 3.378727 6.050917 7.063860 2.172881 1.086562 19 H 2.114508 2.177860 3.500751 3.031032 3.473266 20 H 3.250907 3.790400 4.064478 3.547847 3.069703 21 H 4.103910 4.654192 4.157172 4.307720 3.614956 22 H 4.983808 4.205226 2.822090 5.673013 5.406082 23 H 4.343164 2.756705 1.761250 5.401312 5.693266 24 H 2.486986 1.757114 2.876249 3.676620 4.419060 16 17 18 19 20 16 H 0.000000 17 H 2.487409 0.000000 18 H 4.275592 2.434003 0.000000 19 H 2.651011 3.943971 4.510141 0.000000 20 H 4.189085 4.593030 3.973057 2.076123 0.000000 21 H 4.945886 5.284356 4.332589 4.121774 2.999101 22 H 5.506708 6.656118 6.276400 4.627211 4.089448 23 H 4.451725 6.266676 6.687154 4.114594 4.591066 24 H 2.325953 4.385521 5.412965 2.973376 4.152313 21 22 23 24 21 H 0.000000 22 H 2.176740 0.000000 23 H 3.601351 2.129813 0.000000 24 H 3.955108 3.657632 2.182820 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 -2.390919 0.777434 -0.229195 2 6 0 -1.067918 1.521893 -0.063926 3 6 0 0.124079 0.779679 0.543700 4 6 0 0.127395 -0.788912 0.523704 5 6 0 -1.103669 -1.523232 -0.001356 6 6 0 -2.404654 -0.749403 -0.207836 7 1 0 1.337585 2.479558 -0.167901 8 1 0 -3.128804 1.173115 0.491421 9 1 0 -1.243406 2.420824 0.558418 10 6 0 1.386093 1.409811 0.018855 11 6 0 1.366032 -1.418183 -0.049613 12 1 0 -1.300316 -2.348370 0.715399 13 1 0 -3.151836 -1.108701 0.525443 14 6 0 2.502122 -0.734745 -0.259050 15 6 0 2.511204 0.720663 -0.219420 16 1 0 1.304092 -2.484456 -0.255622 17 1 0 3.425519 -1.222486 -0.562516 18 1 0 3.442924 1.210348 -0.489094 19 1 0 0.163713 -1.031949 1.646381 20 1 0 0.104632 1.043297 1.658716 21 1 0 -0.791885 1.921600 -1.065150 22 1 0 -2.787733 1.069018 -1.232157 23 1 0 -2.806448 -1.060484 -1.200936 24 1 0 -0.866622 -2.031338 -0.957577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189190 1.1174369 0.8188705 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 303.0487150461 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000465 0.000696 0.001193 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) = 0.379945867330E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0011 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 0.000242681 -0.002216705 0.004329633 2 6 -0.002694171 0.000397517 0.006039840 3 6 -0.002894539 0.004780639 -0.008171154 4 6 0.005760264 -0.008066596 -0.015278046 5 6 -0.002860667 -0.002040818 0.002561423 6 6 -0.002327084 0.000868302 0.003142837 7 1 0.001541222 -0.001220454 -0.003882863 8 1 -0.000369110 0.001590658 -0.002771006 9 1 -0.000117134 -0.002255098 -0.000217430 10 6 0.001129737 0.002116316 0.000094414 11 6 0.003819906 0.000348967 -0.001302944 12 1 -0.002427287 0.000735549 0.000947700 13 1 0.001193564 -0.001470468 -0.001940443 14 6 -0.001727997 0.001487143 0.002129337 15 6 0.001229286 -0.000525992 0.002164261 16 1 -0.000199784 0.001122600 -0.002141113 17 1 -0.000215469 0.000454193 0.000358759 18 1 0.000976808 -0.000403220 0.000688327 19 1 0.001125313 0.000478254 0.007559596 20 1 -0.000876136 0.002866511 0.007127706 21 1 0.000387131 0.002190155 0.000109447 22 1 -0.000467300 -0.002444306 -0.001981562 23 1 -0.002232194 0.001339874 -0.001297965 24 1 0.002002959 -0.000133019 0.001731245 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278046 RMS 0.003284201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007952420 RMS 0.001671344 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.77D-03 DEPred=-7.50D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 2.7000D+00 1.8681D+00 Trust test= 1.17D+00 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01276 0.01476 0.01821 0.02177 0.02196 Eigenvalues --- 0.02305 0.02353 0.02501 0.02696 0.03376 Eigenvalues --- 0.03530 0.04020 0.04324 0.04521 0.05015 Eigenvalues --- 0.05264 0.06026 0.06146 0.06159 0.06327 Eigenvalues --- 0.06615 0.06681 0.07870 0.09361 0.10308 Eigenvalues --- 0.10393 0.10448 0.10486 0.11188 0.12584 Eigenvalues --- 0.13431 0.15396 0.15876 0.15945 0.15982 Eigenvalues --- 0.16055 0.18163 0.19170 0.21339 0.21743 Eigenvalues --- 0.21840 0.28214 0.33507 0.33662 0.33690 Eigenvalues --- 0.33718 0.34947 0.37191 0.37220 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.37362 Eigenvalues --- 0.37554 0.38302 0.41051 0.41651 0.45633 Eigenvalues --- 0.47081 0.50047 0.53930 0.56752 0.58197 Eigenvalues --- 0.66926 RFO step: Lambda=-3.43310666D-03 EMin= 1.27616320D-02 Quartic linear search produced a step of 0.47690. Iteration 1 RMS(Cart)= 0.04083950 RMS(Int)= 0.00136180 Iteration 2 RMS(Cart)= 0.00158767 RMS(Int)= 0.00079021 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00079020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88570 0.00139 0.00294 0.00174 0.00402 2.88972 R2 2.88570 0.00106 0.00118 0.00229 0.00239 2.88809 R3 2.08755 0.00104 0.00022 0.00325 0.00347 2.09102 R4 2.11144 -0.00059 0.00215 -0.00386 -0.00171 2.10973 R5 2.89131 0.00519 0.01636 0.00661 0.02336 2.91467 R6 2.09256 0.00181 -0.00066 0.00630 0.00564 2.09819 R7 2.10296 -0.00024 -0.00158 -0.00119 -0.00277 2.10019 R8 2.96445 -0.00795 -0.01319 -0.00737 -0.01826 2.94619 R9 2.84415 0.00323 0.00877 0.00728 0.01630 2.86046 R10 2.16547 -0.00756 -0.02350 -0.01941 -0.04291 2.12256 R11 2.88481 0.00734 0.01166 0.01376 0.02605 2.91086 R12 2.84019 0.00272 0.01440 0.00921 0.02434 2.86453 R13 2.17178 -0.00729 -0.02008 -0.01752 -0.03759 2.13419 R14 2.88702 0.00124 0.00327 0.00141 0.00430 2.89132 R15 2.09858 0.00111 0.00140 0.00298 0.00438 2.10296 R16 2.09472 0.00137 -0.00054 0.00454 0.00400 2.09872 R17 2.09161 0.00045 0.00018 0.00103 0.00121 2.09282 R18 2.10809 -0.00011 0.00219 -0.00204 0.00015 2.10824 R19 2.05415 0.00124 -0.00244 0.00581 0.00337 2.05752 R20 2.53362 0.00138 -0.00545 0.00515 -0.00119 2.53244 R21 2.53650 -0.00050 -0.00146 -0.00063 -0.00242 2.53408 R22 2.05556 0.00055 0.00146 0.00195 0.00341 2.05897 R23 2.75140 0.00157 -0.01061 0.01159 -0.00022 2.75117 R24 2.05507 0.00037 -0.00239 0.00143 -0.00096 2.05411 R25 2.05330 0.00111 -0.00211 0.00446 0.00235 2.05565 A1 2.08717 -0.00111 -0.00798 -0.00479 -0.01391 2.07326 A2 1.91080 0.00029 0.00273 -0.00965 -0.00710 1.90370 A3 1.85211 0.00050 0.00495 0.01118 0.01635 1.86846 A4 1.92091 -0.00033 -0.00434 -0.01124 -0.01594 1.90497 A5 1.84449 0.00106 0.00971 0.01608 0.02644 1.87093 A6 1.82850 -0.00024 -0.00393 0.00174 -0.00211 1.82639 A7 2.07312 0.00208 0.00741 0.00773 0.01564 2.08876 A8 1.89578 -0.00165 -0.01394 -0.01438 -0.02860 1.86718 A9 1.86778 0.00038 0.01074 0.00914 0.01989 1.88767 A10 1.86928 -0.00040 -0.00156 -0.00506 -0.00650 1.86278 A11 1.91590 -0.00113 -0.00488 -0.00327 -0.00916 1.90675 A12 1.82697 0.00056 0.00146 0.00555 0.00732 1.83429 A13 2.07333 -0.00066 -0.00746 -0.00726 -0.01545 2.05788 A14 1.88775 0.00045 -0.03272 0.01698 -0.01866 1.86909 A15 1.83548 0.00144 0.02360 0.00635 0.03017 1.86565 A16 1.99591 0.00046 -0.00358 0.00859 0.00399 1.99990 A17 1.81571 -0.00121 0.03235 -0.01853 0.01328 1.82899 A18 1.83095 -0.00048 0.00060 -0.00945 -0.00801 1.82294 A19 2.07563 -0.00051 -0.00785 -0.00542 -0.01577 2.05986 A20 2.01004 -0.00009 -0.00582 -0.00457 -0.01294 1.99710 A21 1.77121 0.00067 0.02701 0.01321 0.04006 1.81127 A22 1.90922 0.00025 -0.03636 0.01256 -0.02751 1.88170 A23 1.83356 0.00071 0.01758 0.00062 0.01922 1.85278 A24 1.83180 -0.00100 0.02777 -0.01872 0.00979 1.84159 A25 2.08239 0.00172 0.01081 0.00750 0.01941 2.10180 A26 1.85273 0.00028 -0.00264 0.00621 0.00358 1.85632 A27 1.92276 -0.00093 -0.00412 -0.00625 -0.01099 1.91177 A28 1.88892 -0.00151 -0.00395 -0.01432 -0.01896 1.86996 A29 1.87308 -0.00004 -0.00244 0.00407 0.00165 1.87473 A30 1.82766 0.00031 0.00137 0.00191 0.00338 1.83104 A31 2.09518 -0.00178 -0.00891 -0.00864 -0.01823 2.07695 A32 1.91762 -0.00015 0.00041 -0.01142 -0.01127 1.90635 A33 1.84378 0.00126 0.00508 0.01808 0.02372 1.86750 A34 1.89748 0.00073 0.00345 -0.00306 0.00018 1.89765 A35 1.86062 0.00047 0.00425 0.00670 0.01128 1.87191 A36 1.82980 -0.00035 -0.00370 0.00112 -0.00261 1.82719 A37 2.02030 -0.00121 -0.00478 -0.00870 -0.01382 2.00648 A38 2.15368 0.00120 0.00833 0.00687 0.01562 2.16929 A39 2.10919 0.00001 -0.00341 0.00189 -0.00186 2.10733 A40 2.14585 0.00198 0.00774 0.01245 0.02153 2.16739 A41 2.02165 -0.00137 0.00141 -0.01082 -0.01011 2.01154 A42 2.11503 -0.00060 -0.00896 -0.00139 -0.01108 2.10395 A43 2.10599 -0.00121 -0.00618 0.00176 -0.00506 2.10093 A44 2.13396 0.00017 0.00558 -0.00461 0.00096 2.13492 A45 2.03826 0.00111 0.00054 0.00649 0.00706 2.04532 A46 2.10995 -0.00177 0.00018 -0.00330 -0.00440 2.10555 A47 2.13181 0.00045 0.00140 -0.00176 -0.00010 2.13171 A48 2.03654 0.00139 -0.00046 0.00762 0.00742 2.04397 D1 -0.32907 -0.00066 -0.03105 -0.02248 -0.05314 -0.38221 D2 -2.46927 -0.00025 -0.02245 -0.00890 -0.03109 -2.50037 D3 1.85037 -0.00030 -0.02308 -0.01304 -0.03544 1.81493 D4 1.90947 -0.00185 -0.04198 -0.05286 -0.09478 1.81468 D5 -0.23073 -0.00144 -0.03338 -0.03929 -0.07274 -0.30348 D6 -2.19427 -0.00150 -0.03401 -0.04342 -0.07708 -2.27136 D7 -2.40921 -0.00174 -0.04281 -0.04967 -0.09233 -2.50154 D8 1.73378 -0.00133 -0.03421 -0.03609 -0.07029 1.66348 D9 -0.22977 -0.00138 -0.03484 -0.04023 -0.07463 -0.30440 D10 0.01580 0.00002 0.00056 0.00101 0.00171 0.01751 D11 2.23415 -0.00064 -0.00200 -0.02256 -0.02454 2.20961 D12 -2.08412 -0.00047 -0.00352 -0.01727 -0.02078 -2.10490 D13 -2.21810 0.00094 0.00844 0.03079 0.03933 -2.17877 D14 0.00024 0.00027 0.00588 0.00723 0.01308 0.01332 D15 1.96516 0.00044 0.00436 0.01252 0.01684 1.98200 D16 2.09981 0.00082 0.00993 0.02568 0.03579 2.13559 D17 -1.96503 0.00016 0.00737 0.00211 0.00954 -1.95549 D18 -0.00011 0.00033 0.00586 0.00740 0.01330 0.01318 D19 0.35982 0.00063 0.03143 0.02050 0.05161 0.41143 D20 2.67232 0.00115 -0.02092 0.04413 0.02463 2.69695 D21 -1.66171 0.00147 -0.02203 0.04351 0.02116 -1.64055 D22 2.51316 -0.00043 0.01667 0.00232 0.01860 2.53177 D23 -1.45751 0.00009 -0.03568 0.02595 -0.00838 -1.46589 D24 0.49164 0.00041 -0.03679 0.02533 -0.01185 0.47979 D25 -1.79607 -0.00054 0.01515 0.00457 0.01937 -1.77670 D26 0.51644 -0.00001 -0.03721 0.02820 -0.00761 0.50883 D27 2.46559 0.00030 -0.03831 0.02758 -0.01108 2.45450 D28 -0.08199 0.00039 -0.00053 0.00244 0.00180 -0.08019 D29 2.23486 0.00011 -0.08283 0.01115 -0.07257 2.16229 D30 -2.08082 -0.00071 -0.03712 -0.00500 -0.04259 -2.12341 D31 -2.34624 -0.00011 0.06615 -0.02563 0.04165 -2.30460 D32 -0.02940 -0.00039 -0.01615 -0.01692 -0.03272 -0.06212 D33 1.93811 -0.00122 0.02956 -0.03308 -0.00274 1.93536 D34 1.95005 0.00097 0.04802 -0.00719 0.04121 1.99126 D35 -2.01629 0.00069 -0.03429 0.00152 -0.03316 -2.04945 D36 -0.04879 -0.00014 0.01143 -0.01463 -0.00318 -0.05197 D37 0.58004 0.00203 0.07527 0.06220 0.13678 0.71682 D38 -2.55571 0.00172 0.06561 0.05259 0.11768 -2.43803 D39 2.93314 0.00194 0.02455 0.07605 0.10111 3.03426 D40 -0.20260 0.00163 0.01490 0.06645 0.08201 -0.12059 D41 -1.37216 0.00043 0.06182 0.05224 0.11411 -1.25805 D42 1.77528 0.00012 0.05217 0.04264 0.09501 1.87029 D43 -0.22861 -0.00094 -0.02941 -0.02279 -0.05172 -0.28033 D44 -2.36520 -0.00035 -0.02943 -0.01407 -0.04287 -2.40807 D45 1.94858 -0.00043 -0.02767 -0.01659 -0.04349 1.90509 D46 -2.58830 -0.00055 0.03858 -0.02427 0.01234 -2.57596 D47 1.55830 0.00003 0.03855 -0.01555 0.02119 1.57948 D48 -0.41111 -0.00004 0.04031 -0.01807 0.02057 -0.39054 D49 1.73650 0.00014 0.01256 -0.00859 0.00407 1.74057 D50 -0.40010 0.00072 0.01254 0.00013 0.01292 -0.38718 D51 -2.36951 0.00065 0.01430 -0.00239 0.01230 -2.35721 D52 0.24598 -0.00086 0.01201 -0.04352 -0.03182 0.21415 D53 -2.93411 -0.00062 0.01678 -0.03656 -0.02026 -2.95437 D54 2.63787 -0.00145 -0.05335 -0.04292 -0.09435 2.54353 D55 -0.54222 -0.00121 -0.04859 -0.03597 -0.08278 -0.62499 D56 -1.68576 -0.00102 -0.03357 -0.04594 -0.07971 -1.76548 D57 1.41733 -0.00077 -0.02881 -0.03898 -0.06815 1.34918 D58 0.26470 0.00062 0.03007 0.02114 0.05084 0.31554 D59 -1.96288 0.00167 0.03388 0.04827 0.08216 -1.88072 D60 2.35622 0.00150 0.03450 0.04511 0.07952 2.43574 D61 2.38331 0.00096 0.03099 0.02274 0.05333 2.43664 D62 0.15572 0.00200 0.03479 0.04987 0.08466 0.24038 D63 -1.80836 0.00184 0.03541 0.04672 0.08202 -1.72635 D64 -1.93619 0.00059 0.02948 0.02013 0.04910 -1.88709 D65 2.11942 0.00163 0.03328 0.04727 0.08042 2.19984 D66 0.15533 0.00147 0.03390 0.04411 0.07778 0.23311 D67 0.23445 -0.00164 -0.00688 -0.05662 -0.06363 0.17082 D68 -3.01670 -0.00080 0.00442 -0.02751 -0.02318 -3.03988 D69 -2.90101 -0.00196 -0.01700 -0.06666 -0.08374 -2.98475 D70 0.13103 -0.00112 -0.00570 -0.03755 -0.04330 0.08773 D71 -0.23991 0.00148 -0.00391 0.06058 0.05699 -0.18291 D72 3.01223 0.00061 -0.00329 0.01982 0.01660 3.02883 D73 2.94219 0.00123 -0.00924 0.05344 0.04477 2.98696 D74 -0.08886 0.00037 -0.00862 0.01268 0.00438 -0.08448 D75 -0.00686 -0.00015 0.00085 -0.01077 -0.00999 -0.01684 D76 -3.04465 -0.00091 -0.00998 -0.03782 -0.04805 -3.09270 D77 3.03006 0.00062 0.00060 0.02716 0.02806 3.05811 D78 -0.00774 -0.00014 -0.01024 0.00011 -0.01001 -0.01774 Item Value Threshold Converged? Maximum Force 0.007952 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.246093 0.001800 NO RMS Displacement 0.040938 0.001200 NO Predicted change in Energy=-3.265479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.296171 -1.263476 0.095315 2 6 0 -2.776011 -1.210030 -0.061628 3 6 0 -2.116730 0.033189 -0.693041 4 6 0 -2.898684 1.380866 -0.638512 5 6 0 -4.324409 1.367201 -0.055562 6 6 0 -5.081121 0.047771 0.110109 7 1 0 -0.185243 -0.852282 -0.098805 8 1 0 -4.716728 -1.929470 -0.681839 9 1 0 -2.483861 -2.079350 -0.687512 10 6 0 -0.701235 0.104427 -0.161485 11 6 0 -2.141042 2.519121 0.015808 12 1 0 -4.939639 2.017349 -0.716779 13 1 0 -5.884360 0.000566 -0.650858 14 6 0 -0.831486 2.485974 0.302490 15 6 0 -0.086942 1.239053 0.200670 16 1 0 -2.731722 3.410044 0.226741 17 1 0 -0.296417 3.354738 0.677308 18 1 0 0.961283 1.262501 0.490484 19 1 0 -3.005781 1.673800 -1.723953 20 1 0 -1.994173 -0.183160 -1.788384 21 1 0 -2.318248 -1.402344 0.932663 22 1 0 -4.507676 -1.785676 1.059147 23 1 0 -5.618808 0.095052 1.086476 24 1 0 -4.327363 1.878130 0.930525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529174 0.000000 3 C 2.655712 1.542377 0.000000 4 C 3.079614 2.657176 1.559057 0.000000 5 C 2.635151 3.006608 2.657031 1.540360 0.000000 6 C 1.528311 2.631557 3.071299 2.664697 1.530018 7 H 4.136000 2.615616 2.206313 3.555418 4.696879 8 H 1.106519 2.160704 3.257629 3.776968 3.378487 9 H 2.136102 1.110316 2.144210 3.485338 3.957991 10 C 3.854954 2.458142 1.513689 2.585659 3.838386 11 C 4.354187 3.783615 2.585133 1.515843 2.469637 12 H 3.440547 3.940366 3.450547 2.139331 1.112839 13 H 2.162620 3.387413 3.768008 3.289323 2.157665 14 C 5.109338 4.192159 2.942633 2.525877 3.685155 15 C 4.898098 3.646629 2.524454 2.937726 4.247141 16 H 4.930169 4.629276 3.553500 2.212261 2.605678 17 H 6.137153 5.247048 4.027913 3.521270 4.551058 18 H 5.846156 4.515042 3.519389 4.023429 5.314853 19 H 3.688148 3.336554 2.131853 1.129364 2.148560 20 H 3.164585 2.155787 1.123212 2.141618 3.291853 21 H 2.152351 1.111371 2.178136 3.248346 3.559726 22 H 1.116422 2.141534 3.477794 3.936736 3.349148 23 H 2.139479 3.332098 3.928747 3.468137 2.144314 24 H 3.250883 3.595523 3.305551 2.179511 1.110596 6 7 8 9 10 6 C 0.000000 7 H 4.982306 0.000000 8 H 2.160890 4.694105 0.000000 9 H 3.450594 2.671315 2.237898 0.000000 10 C 4.388665 1.088793 4.531191 2.867638 0.000000 11 C 3.841944 3.899313 5.187565 4.664560 2.816952 12 H 2.140795 5.587572 3.953264 4.776468 4.683129 13 H 1.107471 5.788960 2.255962 3.986325 5.207213 14 C 4.903188 3.423831 5.963234 4.955061 2.429815 15 C 5.135094 2.114954 5.679198 4.188782 1.340107 16 H 4.103433 4.975737 5.768551 5.570524 3.898807 17 H 5.843898 4.279454 7.022057 6.014729 3.381120 18 H 6.175022 2.476710 6.618371 4.942132 2.128418 19 H 3.211665 4.120393 4.122730 3.928454 3.196119 20 H 3.631371 2.564104 3.418530 2.246608 2.097903 21 H 3.226902 2.432325 2.938909 1.763727 2.466221 22 H 2.142671 4.571160 1.759378 2.689403 4.421699 23 H 1.115632 5.641451 2.835379 4.207487 5.073462 24 H 2.142767 5.066738 4.153209 4.655984 4.181783 11 12 13 14 15 11 C 0.000000 12 H 2.936087 0.000000 13 H 4.560702 2.228062 0.000000 14 C 1.340978 4.258573 5.711188 0.000000 15 C 2.427360 4.999613 5.989075 1.455859 0.000000 16 H 1.089559 2.775739 4.725870 2.114366 3.421804 17 H 2.130371 5.029076 6.651286 1.086986 2.178804 18 H 3.380654 6.070268 7.053933 2.178588 1.087803 19 H 2.118752 2.207313 3.498209 3.081178 3.523181 20 H 3.252538 3.829667 4.057250 3.584393 3.101058 21 H 4.031117 4.613746 4.146427 4.210296 3.534334 22 H 5.022030 4.219420 2.830201 5.686290 5.424837 23 H 4.372333 2.721806 1.760050 5.408290 5.717949 24 H 2.455112 1.762917 2.906933 3.603479 4.349975 16 17 18 19 20 16 H 0.000000 17 H 2.477253 0.000000 18 H 4.280161 2.448298 0.000000 19 H 2.625806 3.991524 4.561852 0.000000 20 H 4.185191 4.634516 4.002236 2.115610 0.000000 21 H 4.881430 5.175213 4.248793 4.122253 2.999255 22 H 5.553595 6.656152 6.286833 4.687143 4.122400 23 H 4.479239 6.254664 6.709377 4.149562 4.634674 24 H 2.321237 4.300351 5.342509 2.972302 4.133420 21 22 23 24 21 H 0.000000 22 H 2.226328 0.000000 23 H 3.627609 2.184605 0.000000 24 H 3.846824 3.670494 2.207152 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 -2.388751 0.788633 -0.255662 2 6 0 -1.046836 1.503653 -0.093225 3 6 0 0.129743 0.774190 0.586826 4 6 0 0.122508 -0.784843 0.582056 5 6 0 -1.108742 -1.501003 -0.004331 6 6 0 -2.417532 -0.739039 -0.222127 7 1 0 1.377558 2.483713 -0.036316 8 1 0 -3.100990 1.181595 0.494459 9 1 0 -1.238727 2.422620 0.499630 10 6 0 1.404214 1.399670 0.061705 11 6 0 1.359317 -1.415545 -0.026465 12 1 0 -1.333165 -2.349513 0.679828 13 1 0 -3.153791 -1.073392 0.534592 14 6 0 2.484845 -0.744446 -0.311133 15 6 0 2.508718 0.710148 -0.255341 16 1 0 1.294248 -2.488481 -0.204547 17 1 0 3.388736 -1.243326 -0.651189 18 1 0 3.435754 1.202066 -0.541587 19 1 0 0.152357 -1.057307 1.677654 20 1 0 0.105437 1.057778 1.673376 21 1 0 -0.724405 1.866278 -1.093069 22 1 0 -2.811496 1.105215 -1.239258 23 1 0 -2.839875 -1.078801 -1.197229 24 1 0 -0.836554 -1.976945 -0.970156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4163504 1.1130744 0.8228343 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 302.9295139237 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000068 -0.000046 0.002776 Ang= 0.32 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) = 0.341105908970E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0010 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 0.000813125 0.000108234 0.002363096 2 6 -0.000347280 0.000841590 0.000962302 3 6 -0.001660216 0.001090002 0.004016239 4 6 0.002643960 -0.002758778 0.001832909 5 6 -0.001407573 0.000041767 0.000564353 6 6 0.000686035 0.000461395 0.001935002 7 1 0.000557827 -0.000456650 -0.002454713 8 1 -0.000020135 0.000924855 -0.001953714 9 1 0.001514109 -0.001240645 0.000908398 10 6 0.000012544 0.000280590 -0.001512426 11 6 -0.000827725 -0.000287943 -0.003155374 12 1 -0.000240647 0.000898677 0.001553065 13 1 0.000902053 -0.000825600 -0.001520761 14 6 -0.002239823 -0.000049701 0.000338631 15 6 0.000906402 -0.001242673 0.000649808 16 1 -0.000313446 0.000381522 -0.002424539 17 1 -0.000144000 0.000228300 0.000857642 18 1 0.000078683 -0.000210052 0.000688053 19 1 0.000347296 0.000706648 0.001256893 20 1 -0.001847778 -0.000468941 -0.001799801 21 1 -0.001198269 0.002330547 0.000269548 22 1 0.000288605 -0.000367117 -0.002101593 23 1 -0.000314107 0.000833553 -0.001825296 24 1 0.001810360 -0.001219581 0.000552278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016239 RMS 0.001364467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003641937 RMS 0.000845994 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -3.88D-03 DEPred=-3.27D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 3.1418D+00 1.5321D+00 Trust test= 1.19D+00 RLast= 5.11D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.01461 0.01818 0.02158 0.02201 Eigenvalues --- 0.02285 0.02344 0.02492 0.02689 0.03431 Eigenvalues --- 0.03707 0.04155 0.04255 0.04572 0.04955 Eigenvalues --- 0.05253 0.05987 0.06039 0.06193 0.06462 Eigenvalues --- 0.06603 0.06667 0.07963 0.09353 0.10188 Eigenvalues --- 0.10221 0.10556 0.10657 0.11270 0.12519 Eigenvalues --- 0.13369 0.15043 0.15942 0.15972 0.15998 Eigenvalues --- 0.16032 0.18125 0.19425 0.21239 0.21622 Eigenvalues --- 0.21899 0.27839 0.33574 0.33658 0.33698 Eigenvalues --- 0.33737 0.35999 0.37087 0.37220 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37296 Eigenvalues --- 0.37907 0.39602 0.41190 0.41682 0.45387 Eigenvalues --- 0.46814 0.50630 0.54694 0.56989 0.58076 Eigenvalues --- 0.67162 RFO step: Lambda=-2.25468782D-03 EMin= 8.07782875D-03 Quartic linear search produced a step of 0.59607. Iteration 1 RMS(Cart)= 0.04503029 RMS(Int)= 0.00119643 Iteration 2 RMS(Cart)= 0.00153253 RMS(Int)= 0.00036698 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00036698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88972 -0.00168 0.00240 -0.00354 -0.00120 2.88852 R2 2.88809 -0.00076 0.00142 -0.00096 0.00052 2.88861 R3 2.09102 0.00082 0.00207 0.00331 0.00538 2.09640 R4 2.10973 -0.00170 -0.00102 -0.00546 -0.00648 2.10325 R5 2.91467 -0.00198 0.01392 -0.00439 0.00941 2.92408 R6 2.09819 0.00086 0.00336 0.00294 0.00630 2.10449 R7 2.10019 -0.00066 -0.00165 -0.00179 -0.00344 2.09675 R8 2.94619 -0.00266 -0.01089 -0.01213 -0.02308 2.92311 R9 2.86046 -0.00067 0.00972 -0.00336 0.00615 2.86661 R10 2.12256 0.00164 -0.02558 0.01056 -0.01502 2.10754 R11 2.91086 -0.00051 0.01553 -0.00219 0.01341 2.92427 R12 2.86453 -0.00364 0.01451 -0.01109 0.00359 2.86812 R13 2.13419 -0.00106 -0.02241 0.00080 -0.02161 2.11258 R14 2.89132 -0.00152 0.00256 -0.00301 -0.00033 2.89099 R15 2.10296 -0.00026 0.00261 -0.00084 0.00176 2.10472 R16 2.09872 -0.00008 0.00239 -0.00046 0.00193 2.10065 R17 2.09282 0.00043 0.00072 0.00213 0.00285 2.09567 R18 2.10824 -0.00141 0.00009 -0.00465 -0.00456 2.10368 R19 2.05752 0.00052 0.00201 0.00092 0.00292 2.06044 R20 2.53244 -0.00005 -0.00071 -0.00142 -0.00232 2.53011 R21 2.53408 -0.00083 -0.00144 -0.00183 -0.00305 2.53103 R22 2.05897 0.00001 0.00203 -0.00006 0.00197 2.06094 R23 2.75117 0.00158 -0.00013 0.00409 0.00399 2.75516 R24 2.05411 0.00041 -0.00057 0.00092 0.00034 2.05445 R25 2.05565 0.00025 0.00140 -0.00041 0.00099 2.05664 A1 2.07326 0.00020 -0.00829 -0.00038 -0.00976 2.06350 A2 1.90370 -0.00031 -0.00423 -0.00507 -0.00952 1.89417 A3 1.86846 -0.00003 0.00975 0.00237 0.01229 1.88075 A4 1.90497 -0.00017 -0.00950 -0.00208 -0.01187 1.89310 A5 1.87093 0.00012 0.01576 0.00279 0.01895 1.88988 A6 1.82639 0.00022 -0.00126 0.00322 0.00209 1.82848 A7 2.08876 -0.00083 0.00932 -0.01350 -0.00519 2.08357 A8 1.86718 0.00036 -0.01705 0.00501 -0.01179 1.85539 A9 1.88767 0.00038 0.01186 0.00589 0.01806 1.90573 A10 1.86278 -0.00006 -0.00387 -0.00116 -0.00477 1.85801 A11 1.90675 0.00020 -0.00546 0.00323 -0.00228 1.90447 A12 1.83429 0.00004 0.00436 0.00220 0.00658 1.84087 A13 2.05788 0.00070 -0.00921 0.00185 -0.00771 2.05017 A14 1.86909 -0.00036 -0.01112 -0.00252 -0.01314 1.85595 A15 1.86565 -0.00022 0.01798 -0.01051 0.00757 1.87322 A16 1.99990 0.00017 0.00238 0.00178 0.00305 2.00295 A17 1.82899 -0.00053 0.00792 0.00555 0.01368 1.84267 A18 1.82294 0.00014 -0.00477 0.00335 -0.00123 1.82172 A19 2.05986 0.00034 -0.00940 0.00231 -0.00830 2.05156 A20 1.99710 0.00115 -0.00771 0.00886 -0.00037 1.99673 A21 1.81127 -0.00004 0.02388 0.00313 0.02736 1.83863 A22 1.88170 -0.00086 -0.01640 -0.00580 -0.02209 1.85961 A23 1.85278 0.00020 0.01145 0.00186 0.01336 1.86614 A24 1.84159 -0.00097 0.00583 -0.01233 -0.00636 1.83523 A25 2.10180 -0.00113 0.01157 -0.01237 -0.00144 2.10036 A26 1.85632 0.00038 0.00214 0.00181 0.00424 1.86056 A27 1.91177 -0.00012 -0.00655 -0.00198 -0.00842 1.90335 A28 1.86996 0.00007 -0.01130 0.00381 -0.00737 1.86259 A29 1.87473 0.00098 0.00098 0.00885 0.01012 1.88484 A30 1.83104 -0.00007 0.00201 0.00151 0.00345 1.83449 A31 2.07695 0.00026 -0.01087 0.00055 -0.01103 2.06592 A32 1.90635 -0.00043 -0.00672 -0.00460 -0.01144 1.89491 A33 1.86750 0.00033 0.01414 0.00458 0.01907 1.88657 A34 1.89765 -0.00011 0.00011 -0.00160 -0.00177 1.89589 A35 1.87191 -0.00021 0.00673 -0.00083 0.00618 1.87809 A36 1.82719 0.00019 -0.00155 0.00246 0.00094 1.82813 A37 2.00648 -0.00058 -0.00824 -0.00492 -0.01245 1.99403 A38 2.16929 -0.00012 0.00931 0.00033 0.00808 2.17737 A39 2.10733 0.00071 -0.00111 0.00464 0.00425 2.11159 A40 2.16739 0.00012 0.01283 -0.00196 0.01012 2.17751 A41 2.01154 -0.00108 -0.00603 -0.00654 -0.01223 1.99931 A42 2.10395 0.00096 -0.00660 0.00856 0.00229 2.10624 A43 2.10093 0.00000 -0.00301 0.00367 -0.00058 2.10035 A44 2.13492 -0.00022 0.00057 -0.00197 -0.00133 2.13360 A45 2.04532 0.00024 0.00421 -0.00072 0.00357 2.04889 A46 2.10555 -0.00098 -0.00262 -0.00022 -0.00451 2.10105 A47 2.13171 0.00037 -0.00006 0.00063 0.00089 2.13260 A48 2.04397 0.00063 0.00442 0.00049 0.00522 2.04918 D1 -0.38221 -0.00070 -0.03167 -0.03442 -0.06592 -0.44813 D2 -2.50037 -0.00034 -0.01853 -0.02762 -0.04609 -2.54646 D3 1.81493 -0.00074 -0.02112 -0.03535 -0.05634 1.75860 D4 1.81468 -0.00106 -0.05650 -0.04237 -0.09873 1.71596 D5 -0.30348 -0.00070 -0.04336 -0.03557 -0.07891 -0.38238 D6 -2.27136 -0.00110 -0.04595 -0.04329 -0.08915 -2.36051 D7 -2.50154 -0.00097 -0.05504 -0.03985 -0.09474 -2.59628 D8 1.66348 -0.00062 -0.04190 -0.03305 -0.07492 1.58857 D9 -0.30440 -0.00101 -0.04449 -0.04078 -0.08516 -0.38956 D10 0.01751 0.00007 0.00102 -0.00077 0.00033 0.01784 D11 2.20961 -0.00028 -0.01463 -0.00686 -0.02134 2.18827 D12 -2.10490 -0.00010 -0.01239 -0.00389 -0.01619 -2.12109 D13 -2.17877 0.00050 0.02344 0.00861 0.03199 -2.14678 D14 0.01332 0.00015 0.00780 0.00252 0.01033 0.02365 D15 1.98200 0.00033 0.01004 0.00550 0.01548 1.99748 D16 2.13559 0.00026 0.02133 0.00445 0.02581 2.16141 D17 -1.95549 -0.00009 0.00568 -0.00164 0.00415 -1.95135 D18 0.01318 0.00009 0.00793 0.00134 0.00930 0.02248 D19 0.41143 0.00070 0.03076 0.03938 0.07017 0.48160 D20 2.69695 0.00120 0.01468 0.04107 0.05552 2.75247 D21 -1.64055 0.00111 0.01261 0.03902 0.05159 -1.58896 D22 2.53177 0.00055 0.01109 0.03568 0.04685 2.57861 D23 -1.46589 0.00106 -0.00499 0.03737 0.03219 -1.43370 D24 0.47979 0.00096 -0.00706 0.03532 0.02826 0.50805 D25 -1.77670 0.00066 0.01155 0.03918 0.05099 -1.72571 D26 0.50883 0.00117 -0.00454 0.04088 0.03633 0.54516 D27 2.45450 0.00107 -0.00661 0.03883 0.03240 2.48691 D28 -0.08019 0.00002 0.00107 -0.00867 -0.00761 -0.08780 D29 2.16229 0.00025 -0.04326 -0.00590 -0.04899 2.11330 D30 -2.12341 -0.00040 -0.02539 -0.01453 -0.03989 -2.16330 D31 -2.30460 -0.00031 0.02483 -0.00852 0.01631 -2.28828 D32 -0.06212 -0.00008 -0.01950 -0.00575 -0.02506 -0.08718 D33 1.93536 -0.00072 -0.00163 -0.01438 -0.01597 1.91940 D34 1.99126 -0.00024 0.02457 -0.01684 0.00772 1.99897 D35 -2.04945 -0.00001 -0.01976 -0.01408 -0.03366 -2.08311 D36 -0.05197 -0.00066 -0.00189 -0.02270 -0.02456 -0.07653 D37 0.71682 0.00036 0.08153 0.04133 0.12328 0.84011 D38 -2.43803 0.00033 0.07015 0.04498 0.11564 -2.32238 D39 3.03426 0.00115 0.06027 0.04310 0.10347 3.13772 D40 -0.12059 0.00112 0.04888 0.04675 0.09583 -0.02476 D41 -1.25805 0.00069 0.06802 0.05269 0.12070 -1.13735 D42 1.87029 0.00066 0.05663 0.05634 0.11306 1.98334 D43 -0.28033 -0.00070 -0.03083 -0.02719 -0.05802 -0.33835 D44 -2.40807 -0.00031 -0.02555 -0.02515 -0.05068 -2.45875 D45 1.90509 -0.00037 -0.02592 -0.02689 -0.05287 1.85222 D46 -2.57596 -0.00180 0.00736 -0.03632 -0.02912 -2.60508 D47 1.57948 -0.00142 0.01263 -0.03428 -0.02178 1.55771 D48 -0.39054 -0.00148 0.01226 -0.03603 -0.02397 -0.41451 D49 1.74057 -0.00040 0.00243 -0.02052 -0.01807 1.72249 D50 -0.38718 -0.00002 0.00770 -0.01848 -0.01073 -0.39791 D51 -2.35721 -0.00008 0.00733 -0.02022 -0.01292 -2.37013 D52 0.21415 -0.00108 -0.01897 -0.03994 -0.05896 0.15519 D53 -2.95437 -0.00097 -0.01207 -0.03767 -0.04982 -3.00419 D54 2.54353 -0.00040 -0.05624 -0.03435 -0.09062 2.45291 D55 -0.62499 -0.00029 -0.04934 -0.03208 -0.08148 -0.70647 D56 -1.76548 -0.00101 -0.04752 -0.04055 -0.08789 -1.85337 D57 1.34918 -0.00089 -0.04062 -0.03828 -0.07875 1.27043 D58 0.31554 0.00058 0.03030 0.03190 0.06211 0.37765 D59 -1.88072 0.00108 0.04898 0.03941 0.08842 -1.79230 D60 2.43574 0.00102 0.04740 0.03774 0.08510 2.52084 D61 2.43664 0.00033 0.03179 0.02879 0.06042 2.49705 D62 0.24038 0.00084 0.05046 0.03630 0.08672 0.32711 D63 -1.72635 0.00077 0.04889 0.03463 0.08340 -1.64294 D64 -1.88709 0.00074 0.02927 0.03638 0.06556 -1.82153 D65 2.19984 0.00124 0.04794 0.04388 0.09187 2.29171 D66 0.23311 0.00118 0.04636 0.04222 0.08855 0.32166 D67 0.17082 -0.00129 -0.03793 -0.04528 -0.08282 0.08800 D68 -3.03988 -0.00084 -0.01382 -0.02945 -0.04312 -3.08300 D69 -2.98475 -0.00132 -0.04992 -0.04149 -0.09106 -3.07581 D70 0.08773 -0.00088 -0.02581 -0.02567 -0.05136 0.03637 D71 -0.18291 0.00130 0.03397 0.04716 0.08107 -0.10184 D72 3.02883 0.00086 0.00990 0.03011 0.04014 3.06897 D73 2.98696 0.00121 0.02669 0.04500 0.07160 3.05857 D74 -0.08448 0.00076 0.00261 0.02796 0.03067 -0.05381 D75 -0.01684 -0.00006 -0.00595 -0.00313 -0.00898 -0.02582 D76 -3.09270 -0.00048 -0.02864 -0.01819 -0.04669 -3.13938 D77 3.05811 0.00035 0.01672 0.01301 0.02983 3.08794 D78 -0.01774 -0.00007 -0.00596 -0.00206 -0.00788 -0.02562 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.269442 0.001800 NO RMS Displacement 0.045073 0.001200 NO Predicted change in Energy=-1.892748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.292968 -1.260234 0.109473 2 6 0 -2.771505 -1.187362 -0.018053 3 6 0 -2.125759 0.034011 -0.714889 4 6 0 -2.899300 1.372777 -0.669438 5 6 0 -4.311284 1.362290 -0.036336 6 6 0 -5.081837 0.049060 0.112318 7 1 0 -0.161321 -0.840841 -0.241388 8 1 0 -4.684475 -1.904598 -0.704289 9 1 0 -2.463473 -2.083594 -0.602945 10 6 0 -0.697499 0.108010 -0.209207 11 6 0 -2.140877 2.513352 -0.015656 12 1 0 -4.943717 2.036279 -0.657831 13 1 0 -5.852688 -0.001331 -0.683349 14 6 0 -0.850331 2.467689 0.339724 15 6 0 -0.098316 1.223935 0.224714 16 1 0 -2.729158 3.418434 0.139807 17 1 0 -0.329480 3.331437 0.745421 18 1 0 0.946529 1.240261 0.528828 19 1 0 -3.023808 1.678922 -1.737397 20 1 0 -2.023808 -0.216385 -1.796887 21 1 0 -2.314825 -1.317033 0.984810 22 1 0 -4.529034 -1.812128 1.046723 23 1 0 -5.658847 0.102950 1.062800 24 1 0 -4.264784 1.848093 0.962425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528536 0.000000 3 C 2.655454 1.547359 0.000000 4 C 3.079246 2.644795 1.546844 0.000000 5 C 2.626638 2.978586 2.645993 1.547458 0.000000 6 C 1.528585 2.623617 3.069674 2.669614 1.529844 7 H 4.167674 2.642540 2.201951 3.546810 4.702981 8 H 1.109366 2.155181 3.210194 3.732191 3.355293 9 H 2.128971 1.113650 2.147285 3.484375 3.950895 10 C 3.860187 2.452759 1.516943 2.580577 3.829170 11 C 4.345929 3.754061 2.576099 1.517744 2.456835 12 H 3.446626 3.939503 3.457343 2.149421 1.113772 13 H 2.155488 3.367933 3.727230 3.257433 2.157317 14 C 5.079585 4.144673 2.943080 2.532887 3.652606 15 C 4.876421 3.608217 2.531660 2.944006 4.223315 16 H 4.933189 4.608694 3.542445 2.206476 2.600361 17 H 6.098943 5.192872 4.028913 3.527343 4.510371 18 H 5.820710 4.473947 3.527155 4.030360 5.289508 19 H 3.695989 3.351922 2.134888 1.117928 2.156724 20 H 3.142120 2.160115 1.115263 2.136132 3.290030 21 H 2.163906 1.109552 2.179459 3.211421 3.493903 22 H 1.112992 2.147787 3.505315 3.967979 3.361155 23 H 2.152377 3.342139 3.955710 3.496885 2.147082 24 H 3.223355 3.522102 3.267982 2.180240 1.111617 6 7 8 9 10 6 C 0.000000 7 H 5.012835 0.000000 8 H 2.154419 4.669559 0.000000 9 H 3.451905 2.641034 2.230507 0.000000 10 C 4.396507 1.090340 4.493515 2.841975 0.000000 11 C 3.839057 3.901308 5.144161 4.645523 2.811844 12 H 2.135708 5.596657 3.949668 4.809156 4.685067 13 H 1.108980 5.769902 2.233290 3.978575 5.178102 14 C 4.879255 3.429111 5.908259 4.919861 2.427503 15 C 5.121372 2.117669 5.628821 4.149547 1.338879 16 H 4.109567 4.988038 5.733274 5.558289 3.899789 17 H 5.810311 4.290684 6.963024 5.974494 3.381898 18 H 6.159029 2.480232 6.566500 4.894592 2.128266 19 H 3.211446 4.096472 4.082493 3.969570 3.196067 20 H 3.614840 2.505671 3.335114 2.259485 2.094053 21 H 3.206837 2.523470 2.968759 1.769372 2.464177 22 H 2.154698 4.656130 1.760328 2.657375 4.465977 23 H 1.113220 5.728390 2.846446 4.214985 5.121816 24 H 2.150995 5.051529 4.127562 4.599269 4.138373 11 12 13 14 15 11 C 0.000000 12 H 2.914773 0.000000 13 H 4.532878 2.231308 0.000000 14 C 1.339362 4.235215 5.671536 0.000000 15 C 2.427432 4.991663 5.953037 1.457970 0.000000 16 H 1.090604 2.729625 4.704128 2.115153 3.427005 17 H 2.128300 4.993770 6.607160 1.087169 2.183148 18 H 3.383680 6.061089 7.017141 2.184272 1.088325 19 H 2.107185 2.231416 3.454972 3.108148 3.551815 20 H 3.261587 3.859768 3.993311 3.625798 3.141483 21 H 3.962706 4.566623 4.126778 4.109136 3.456469 22 H 5.053882 4.229386 2.832701 5.687666 5.433659 23 H 4.398775 2.685097 1.759967 5.407094 5.733978 24 H 2.431089 1.766804 2.941154 3.525641 4.277060 16 17 18 19 20 16 H 0.000000 17 H 2.476448 0.000000 18 H 4.290273 2.459293 0.000000 19 H 2.576163 4.019278 4.592577 0.000000 20 H 4.178541 4.681999 4.043967 2.143764 0.000000 21 H 4.828079 5.060353 4.169425 4.109600 3.005654 22 H 5.605429 6.647052 6.290237 4.712161 4.112015 23 H 4.519671 6.239071 6.723808 4.155505 4.636086 24 H 2.345382 4.211178 5.264527 2.976185 4.110698 21 22 23 24 21 H 0.000000 22 H 2.269730 0.000000 23 H 3.633857 2.223569 0.000000 24 H 3.717642 3.670716 2.235847 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 -2.378980 0.797823 -0.265879 2 6 0 -1.022132 1.489158 -0.133807 3 6 0 0.127974 0.768377 0.609193 4 6 0 0.115952 -0.778416 0.613063 5 6 0 -1.105002 -1.486166 -0.021749 6 6 0 -2.419699 -0.729547 -0.220558 7 1 0 1.414743 2.482800 0.105638 8 1 0 -3.053120 1.190862 0.522631 9 1 0 -1.207457 2.438909 0.417413 10 6 0 1.416720 1.392465 0.108429 11 6 0 1.350719 -1.416646 0.003506 12 1 0 -1.335059 -2.364121 0.623819 13 1 0 -3.130653 -1.040542 0.571694 14 6 0 2.457743 -0.751666 -0.351725 15 6 0 2.496513 0.704146 -0.282546 16 1 0 1.288217 -2.498588 -0.118606 17 1 0 3.344535 -1.258520 -0.724062 18 1 0 3.419368 1.195671 -0.584528 19 1 0 0.137627 -1.071742 1.691606 20 1 0 0.072010 1.070992 1.681155 21 1 0 -0.669155 1.795042 -1.140260 22 1 0 -2.838000 1.131070 -1.223480 23 1 0 -2.876404 -1.091502 -1.169066 24 1 0 -0.805498 -1.917507 -1.001511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4154086 1.1186648 0.8304185 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 303.2628121685 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000326 -0.000060 0.002230 Ang= 0.26 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) = 0.314441473426E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0009 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 0.000592363 0.000436846 -0.000576925 2 6 0.001194823 0.000143413 -0.001623071 3 6 0.000998103 -0.003205788 0.007363657 4 6 -0.001004799 0.001762270 0.008819665 5 6 -0.000529428 0.000879848 -0.000448835 6 6 0.001164858 0.000442426 -0.000108616 7 1 0.000044663 0.000187441 -0.000676803 8 1 0.000028702 0.000639498 -0.000779822 9 1 0.002034396 -0.000278613 0.002280325 10 6 -0.000059624 -0.001592468 -0.002495496 11 6 -0.002005312 0.001007023 -0.002220327 12 1 0.000820036 0.000994351 0.001871114 13 1 0.000651609 -0.000294845 -0.000862487 14 6 -0.000450321 -0.000662749 -0.000173301 15 6 0.000368718 0.000028313 0.000160758 16 1 0.000248496 0.000260023 -0.001547878 17 1 0.000037947 -0.000093068 0.000790205 18 1 -0.000399339 0.000102011 0.000448542 19 1 -0.000990954 0.000207268 -0.003613263 20 1 -0.002494090 -0.001524679 -0.005193272 21 1 -0.002046521 0.002261046 0.000632087 22 1 0.000411929 0.000283876 -0.001047143 23 1 0.000293106 0.000275979 -0.001108338 24 1 0.001090639 -0.002259421 0.000109222 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819665 RMS 0.001914710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152694 RMS 0.001008105 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.67D-03 DEPred=-1.89D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 3.1418D+00 1.6652D+00 Trust test= 1.41D+00 RLast= 5.55D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.01462 0.01816 0.02144 0.02206 Eigenvalues --- 0.02286 0.02339 0.02495 0.02715 0.03456 Eigenvalues --- 0.03476 0.04226 0.04545 0.04620 0.04983 Eigenvalues --- 0.05189 0.05975 0.06039 0.06215 0.06509 Eigenvalues --- 0.06614 0.06686 0.08045 0.09268 0.10098 Eigenvalues --- 0.10118 0.10498 0.10635 0.11274 0.12436 Eigenvalues --- 0.13316 0.14858 0.15976 0.15990 0.16004 Eigenvalues --- 0.16105 0.17718 0.19127 0.21161 0.21462 Eigenvalues --- 0.21971 0.28315 0.33600 0.33657 0.33700 Eigenvalues --- 0.33731 0.36783 0.37102 0.37219 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.37451 Eigenvalues --- 0.37913 0.40920 0.41019 0.41907 0.46492 Eigenvalues --- 0.47095 0.50282 0.55520 0.57010 0.57834 Eigenvalues --- 0.67176 RFO step: Lambda=-2.75412924D-03 EMin= 3.52323708D-03 Quartic linear search produced a step of 1.22438. Iteration 1 RMS(Cart)= 0.07832346 RMS(Int)= 0.00331562 Iteration 2 RMS(Cart)= 0.00419177 RMS(Int)= 0.00128872 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00128871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88852 -0.00180 -0.00148 -0.00242 -0.00375 2.88477 R2 2.88861 -0.00087 0.00063 -0.00033 0.00113 2.88973 R3 2.09640 0.00019 0.00659 0.00093 0.00752 2.10392 R4 2.10325 -0.00111 -0.00794 -0.00282 -0.01076 2.09249 R5 2.92408 -0.00375 0.01153 -0.00654 0.00428 2.92836 R6 2.10449 -0.00041 0.00771 -0.00156 0.00615 2.11065 R7 2.09675 -0.00054 -0.00421 -0.00144 -0.00565 2.09110 R8 2.92311 0.00299 -0.02826 0.00954 -0.02030 2.90281 R9 2.86661 -0.00126 0.00753 -0.00264 0.00422 2.87083 R10 2.10754 0.00515 -0.01839 0.01521 -0.00319 2.10436 R11 2.92427 -0.00302 0.01642 -0.00420 0.01218 2.93645 R12 2.86812 -0.00213 0.00440 -0.00162 0.00276 2.87088 R13 2.11258 0.00362 -0.02646 0.01286 -0.01360 2.09898 R14 2.89099 -0.00195 -0.00040 -0.00300 -0.00279 2.88820 R15 2.10472 -0.00091 0.00216 -0.00265 -0.00049 2.10423 R16 2.10065 -0.00084 0.00236 -0.00252 -0.00016 2.10049 R17 2.09567 0.00018 0.00349 0.00103 0.00452 2.10019 R18 2.10368 -0.00108 -0.00558 -0.00277 -0.00835 2.09533 R19 2.06044 -0.00012 0.00358 -0.00074 0.00284 2.06328 R20 2.53011 0.00040 -0.00284 0.00152 -0.00123 2.52889 R21 2.53103 0.00013 -0.00374 0.00118 -0.00187 2.52916 R22 2.06094 -0.00014 0.00242 0.00009 0.00251 2.06345 R23 2.75516 0.00044 0.00489 -0.00094 0.00474 2.75990 R24 2.05445 0.00024 0.00042 0.00083 0.00126 2.05571 R25 2.05664 -0.00026 0.00121 -0.00115 0.00006 2.05670 A1 2.06350 0.00083 -0.01195 -0.00115 -0.01680 2.04670 A2 1.89417 -0.00038 -0.01166 0.00178 -0.00938 1.88479 A3 1.88075 -0.00025 0.01505 -0.00149 0.01451 1.89526 A4 1.89310 0.00005 -0.01454 0.00362 -0.01081 1.88229 A5 1.88988 -0.00061 0.02320 -0.00555 0.01905 1.90893 A6 1.82848 0.00033 0.00256 0.00331 0.00567 1.83415 A7 2.08357 -0.00187 -0.00636 -0.01730 -0.02831 2.05525 A8 1.85539 0.00097 -0.01443 0.00706 -0.00628 1.84911 A9 1.90573 0.00019 0.02211 0.00196 0.02543 1.93116 A10 1.85801 0.00023 -0.00585 0.00386 -0.00097 1.85704 A11 1.90447 0.00091 -0.00279 0.00635 0.00496 1.90943 A12 1.84087 -0.00027 0.00806 -0.00012 0.00739 1.84826 A13 2.05017 0.00074 -0.00944 -0.00113 -0.01311 2.03706 A14 1.85595 -0.00015 -0.01609 0.00559 -0.00699 1.84896 A15 1.87322 -0.00076 0.00927 -0.00568 0.00387 1.87709 A16 2.00295 -0.00023 0.00373 -0.00183 -0.00080 2.00215 A17 1.84267 -0.00006 0.01675 -0.00479 0.01309 1.85576 A18 1.82172 0.00038 -0.00150 0.00839 0.00696 1.82868 A19 2.05156 0.00017 -0.01016 -0.00271 -0.01573 2.03582 A20 1.99673 0.00063 -0.00045 0.00476 0.00162 1.99835 A21 1.83863 -0.00011 0.03350 -0.00225 0.03238 1.87101 A22 1.85961 -0.00004 -0.02705 0.01124 -0.01259 1.84703 A23 1.86614 -0.00039 0.01636 -0.00525 0.01127 1.87741 A24 1.83523 -0.00041 -0.00779 -0.00794 -0.01594 1.81929 A25 2.10036 -0.00179 -0.00176 -0.01389 -0.01938 2.08098 A26 1.86056 0.00017 0.00519 0.00059 0.00681 1.86737 A27 1.90335 0.00065 -0.01031 0.00569 -0.00341 1.89994 A28 1.86259 0.00073 -0.00902 0.00569 -0.00206 1.86054 A29 1.88484 0.00056 0.01239 0.00156 0.01488 1.89973 A30 1.83449 -0.00015 0.00423 0.00223 0.00597 1.84046 A31 2.06592 0.00110 -0.01350 0.00080 -0.01568 2.05024 A32 1.89491 -0.00020 -0.01401 0.00298 -0.01049 1.88442 A33 1.88657 -0.00050 0.02335 -0.00523 0.01913 1.90570 A34 1.89589 -0.00040 -0.00216 0.00159 -0.00033 1.89555 A35 1.87809 -0.00042 0.00757 -0.00306 0.00559 1.88368 A36 1.82813 0.00036 0.00115 0.00318 0.00408 1.83221 A37 1.99403 0.00011 -0.01524 0.00048 -0.01238 1.98166 A38 2.17737 -0.00048 0.00989 -0.00119 0.00386 2.18124 A39 2.11159 0.00037 0.00521 0.00098 0.00859 2.12018 A40 2.17751 -0.00068 0.01239 -0.00386 0.00499 2.18249 A41 1.99931 0.00002 -0.01498 0.00208 -0.01117 1.98813 A42 2.10624 0.00065 0.00280 0.00176 0.00630 2.11253 A43 2.10035 0.00057 -0.00071 0.00321 -0.00085 2.09951 A44 2.13360 -0.00014 -0.00162 0.00088 -0.00015 2.13345 A45 2.04889 -0.00043 0.00437 -0.00393 0.00104 2.04993 A46 2.10105 0.00030 -0.00552 0.00371 -0.00580 2.09524 A47 2.13260 0.00008 0.00108 0.00086 0.00291 2.13551 A48 2.04918 -0.00038 0.00639 -0.00440 0.00298 2.05216 D1 -0.44813 -0.00097 -0.08071 -0.04600 -0.12587 -0.57400 D2 -2.54646 -0.00083 -0.05644 -0.04539 -0.10151 -2.64797 D3 1.75860 -0.00109 -0.06898 -0.04974 -0.11894 1.63965 D4 1.71596 -0.00061 -0.12088 -0.04037 -0.16068 1.55528 D5 -0.38238 -0.00046 -0.09661 -0.03976 -0.13632 -0.51870 D6 -2.36051 -0.00072 -0.10915 -0.04410 -0.15375 -2.51426 D7 -2.59628 -0.00054 -0.11599 -0.03639 -0.15150 -2.74778 D8 1.58857 -0.00040 -0.09173 -0.03578 -0.12714 1.46143 D9 -0.38956 -0.00066 -0.10426 -0.04013 -0.14457 -0.53413 D10 0.01784 -0.00001 0.00040 -0.00393 -0.00329 0.01454 D11 2.18827 0.00011 -0.02613 0.00151 -0.02453 2.16374 D12 -2.12109 0.00017 -0.01982 0.00407 -0.01544 -2.13653 D13 -2.14678 -0.00016 0.03917 -0.00865 0.03075 -2.11603 D14 0.02365 -0.00004 0.01264 -0.00321 0.00952 0.03317 D15 1.99748 0.00003 0.01895 -0.00065 0.01861 2.01608 D16 2.16141 -0.00026 0.03161 -0.01153 0.02003 2.18144 D17 -1.95135 -0.00013 0.00508 -0.00609 -0.00120 -1.95255 D18 0.02248 -0.00007 0.01138 -0.00354 0.00789 0.03036 D19 0.48160 0.00101 0.08591 0.05494 0.14076 0.62236 D20 2.75247 0.00116 0.06797 0.05664 0.12288 2.87535 D21 -1.58896 0.00119 0.06316 0.06620 0.12931 -1.45966 D22 2.57861 0.00123 0.05736 0.05593 0.11352 2.69214 D23 -1.43370 0.00139 0.03942 0.05762 0.09564 -1.33806 D24 0.50805 0.00142 0.03461 0.06718 0.10207 0.61012 D25 -1.72571 0.00146 0.06243 0.06073 0.12396 -1.60175 D26 0.54516 0.00161 0.04448 0.06243 0.10608 0.65124 D27 2.48691 0.00164 0.03968 0.07199 0.11251 2.59942 D28 -0.08780 -0.00037 -0.00932 -0.01445 -0.02354 -0.11134 D29 2.11330 0.00034 -0.05998 0.00417 -0.05470 2.05860 D30 -2.16330 0.00010 -0.04884 -0.00442 -0.05265 -2.21596 D31 -2.28828 -0.00063 0.01997 -0.01982 -0.00041 -2.28870 D32 -0.08718 0.00008 -0.03069 -0.00121 -0.03158 -0.11876 D33 1.91940 -0.00016 -0.01955 -0.00979 -0.02952 1.88987 D34 1.99897 -0.00094 0.00945 -0.02605 -0.01687 1.98210 D35 -2.08311 -0.00022 -0.04121 -0.00744 -0.04804 -2.13115 D36 -0.07653 -0.00047 -0.03007 -0.01603 -0.04599 -0.12252 D37 0.84011 -0.00036 0.15094 0.01562 0.16833 1.00844 D38 -2.32238 -0.00016 0.14159 0.03013 0.17344 -2.14894 D39 3.13772 0.00034 0.12668 0.01752 0.14398 -3.00148 D40 -0.02476 0.00053 0.11733 0.03203 0.14909 0.12432 D41 -1.13735 0.00039 0.14778 0.01610 0.16388 -0.97347 D42 1.98334 0.00059 0.13842 0.03061 0.16899 2.15234 D43 -0.33835 -0.00064 -0.07104 -0.03578 -0.10676 -0.44511 D44 -2.45875 -0.00051 -0.06205 -0.03419 -0.09624 -2.55499 D45 1.85222 -0.00072 -0.06473 -0.03975 -0.10497 1.74725 D46 -2.60508 -0.00163 -0.03565 -0.05063 -0.08521 -2.69029 D47 1.55771 -0.00149 -0.02666 -0.04904 -0.07469 1.48302 D48 -0.41451 -0.00170 -0.02935 -0.05460 -0.08342 -0.49793 D49 1.72249 -0.00097 -0.02213 -0.04433 -0.06640 1.65610 D50 -0.39791 -0.00084 -0.01314 -0.04274 -0.05587 -0.45378 D51 -2.37013 -0.00105 -0.01582 -0.04830 -0.06460 -2.43473 D52 0.15519 -0.00077 -0.07219 -0.03053 -0.10235 0.05284 D53 -3.00419 -0.00075 -0.06100 -0.03189 -0.09265 -3.09684 D54 2.45291 -0.00007 -0.11095 -0.02060 -0.13296 2.31995 D55 -0.70647 -0.00005 -0.09976 -0.02196 -0.12326 -0.82973 D56 -1.85337 -0.00071 -0.10762 -0.02525 -0.13235 -1.98572 D57 1.27043 -0.00069 -0.09642 -0.02661 -0.12264 1.14779 D58 0.37765 0.00091 0.07605 0.04593 0.12162 0.49927 D59 -1.79230 0.00068 0.10826 0.03980 0.14804 -1.64426 D60 2.52084 0.00067 0.10419 0.03686 0.14065 2.66148 D61 2.49705 0.00049 0.07397 0.04183 0.11552 2.61258 D62 0.32711 0.00027 0.10618 0.03570 0.14194 0.46905 D63 -1.64294 0.00026 0.10212 0.03276 0.13455 -1.50839 D64 -1.82153 0.00092 0.08028 0.04782 0.12833 -1.69319 D65 2.29171 0.00070 0.11249 0.04170 0.15476 2.44647 D66 0.32166 0.00069 0.10842 0.03875 0.14736 0.46902 D67 0.08800 -0.00068 -0.10141 -0.03325 -0.13354 -0.04554 D68 -3.08300 -0.00059 -0.05279 -0.02627 -0.07860 3.12159 D69 -3.07581 -0.00047 -0.11150 -0.01782 -0.12828 3.07909 D70 0.03637 -0.00039 -0.06288 -0.01084 -0.07334 -0.03697 D71 -0.10184 0.00071 0.09926 0.03267 0.13122 0.02939 D72 3.06897 0.00066 0.04915 0.02570 0.07480 -3.13941 D73 3.05857 0.00070 0.08767 0.03411 0.12103 -3.10358 D74 -0.05381 0.00065 0.03755 0.02714 0.06461 0.01081 D75 -0.02582 0.00001 -0.01099 0.00015 -0.01071 -0.03653 D76 -3.13938 -0.00008 -0.05716 -0.00658 -0.06308 3.08072 D77 3.08794 0.00006 0.03652 0.00686 0.04305 3.13099 D78 -0.02562 -0.00003 -0.00965 0.00013 -0.00932 -0.03494 Item Value Threshold Converged? Maximum Force 0.005153 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.397212 0.001800 NO RMS Displacement 0.078903 0.001200 NO Predicted change in Energy=-2.760161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.286117 -1.258553 0.109076 2 6 0 -2.764037 -1.149316 0.067815 3 6 0 -2.146326 0.029280 -0.726336 4 6 0 -2.907883 1.362738 -0.687194 5 6 0 -4.293924 1.353273 0.015246 6 6 0 -5.082890 0.046535 0.091926 7 1 0 -0.134572 -0.808779 -0.451583 8 1 0 -4.610920 -1.868130 -0.764111 9 1 0 -2.402474 -2.084740 -0.423849 10 6 0 -0.694790 0.113653 -0.286077 11 6 0 -2.134675 2.511652 -0.062597 12 1 0 -4.938110 2.082535 -0.526150 13 1 0 -5.787503 0.006815 -0.766616 14 6 0 -0.872171 2.439949 0.375788 15 6 0 -0.114610 1.198700 0.240162 16 1 0 -2.700549 3.443379 0.000561 17 1 0 -0.362247 3.292882 0.818354 18 1 0 0.926191 1.206267 0.558278 19 1 0 -3.067426 1.680892 -1.739359 20 1 0 -2.101240 -0.274177 -1.796820 21 1 0 -2.343966 -1.163065 1.091454 22 1 0 -4.573418 -1.852662 0.998233 23 1 0 -5.729548 0.090576 0.991558 24 1 0 -4.179360 1.764289 1.041620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526553 0.000000 3 C 2.633464 1.549624 0.000000 4 C 3.066715 2.627004 1.536103 0.000000 5 C 2.613523 2.933645 2.629654 1.553905 0.000000 6 C 1.529181 2.609161 3.048485 2.658961 1.528370 7 H 4.213307 2.701819 2.196585 3.530192 4.710903 8 H 1.113345 2.149366 3.110598 3.653049 3.329463 9 H 2.124783 1.116906 2.150858 3.494266 3.948458 10 C 3.864807 2.449922 1.519179 2.572721 3.818537 11 C 4.344263 3.716960 2.569602 1.519202 2.451583 12 H 3.462871 3.940083 3.471310 2.160061 1.113512 13 H 2.149919 3.342793 3.641469 3.183873 2.157554 14 C 5.040345 4.069008 2.940999 2.536619 3.608219 15 C 4.843216 3.544340 2.535652 2.947757 4.188215 16 H 4.963262 4.593626 3.534348 2.201150 2.628232 17 H 6.051065 5.105392 4.027418 3.531627 4.457033 18 H 5.783189 4.405350 3.532123 4.034329 5.250343 19 H 3.679980 3.371646 2.145335 1.110733 2.165703 20 H 3.061882 2.163801 1.113577 2.135752 3.277200 21 H 2.178563 1.106564 2.182914 3.140267 3.360434 22 H 1.107298 2.152727 3.522304 3.994179 3.364878 23 H 2.163889 3.344381 3.974216 3.521135 2.146766 24 H 3.165218 3.382385 3.204552 2.183276 1.111531 6 7 8 9 10 6 C 0.000000 7 H 5.051021 0.000000 8 H 2.149767 4.610596 0.000000 9 H 3.463089 2.602349 2.244979 0.000000 10 C 4.404863 1.091841 4.414982 2.787131 0.000000 11 C 3.846122 3.895765 5.080001 4.618337 2.805995 12 H 2.132669 5.607070 3.971327 4.879149 4.684005 13 H 1.111374 5.720146 2.213543 3.993809 5.116450 14 C 4.851718 3.432613 5.816972 4.842939 2.425115 15 C 5.102280 2.123412 5.534511 4.056625 1.338230 16 H 4.149994 4.986935 5.696172 5.552393 3.897731 17 H 5.775027 4.299790 6.869604 5.884251 3.381988 18 H 6.137713 2.491074 6.469949 4.782814 2.129394 19 H 3.175976 4.056902 3.991120 4.043848 3.193379 20 H 3.544073 2.441976 3.147328 2.292145 2.100205 21 H 3.156564 2.718070 3.013191 1.774557 2.499477 22 H 2.165157 4.784873 1.762811 2.605605 4.534270 23 H 1.108802 5.847670 2.858361 4.219573 5.194389 24 H 2.160778 5.021020 4.079384 4.485526 4.077942 11 12 13 14 15 11 C 0.000000 12 H 2.873721 0.000000 13 H 4.484752 2.255639 0.000000 14 C 1.338371 4.180083 5.602296 0.000000 15 C 2.428203 4.963321 5.883528 1.460477 0.000000 16 H 1.091933 2.671329 4.682715 2.119111 3.432648 17 H 2.127885 4.920482 6.537871 1.087833 2.186602 18 H 3.385028 6.027758 6.947498 2.188466 1.088358 19 H 2.090865 2.265535 3.338799 3.141521 3.587497 20 H 3.281690 3.900836 3.837813 3.687454 3.203960 21 H 3.857355 4.458716 4.083992 3.957281 3.357478 22 H 5.110779 4.235862 2.836609 5.702033 5.455864 23 H 4.460489 2.626350 1.761122 5.430730 5.772353 24 H 2.441022 1.770561 2.990745 3.440545 4.181438 16 17 18 19 20 16 H 0.000000 17 H 2.481751 0.000000 18 H 4.297553 2.466105 0.000000 19 H 2.503653 4.056895 4.631780 0.000000 20 H 4.172525 4.752593 4.111392 2.181538 0.000000 21 H 4.747266 4.884389 4.073321 4.077375 3.031694 22 H 5.705352 6.651536 6.308432 4.716824 4.051617 23 H 4.625819 6.252414 6.762497 4.132058 4.590502 24 H 2.467799 4.117863 5.158650 2.996197 4.065792 21 22 23 24 21 H 0.000000 22 H 2.335528 0.000000 23 H 3.611614 2.261162 0.000000 24 H 3.455511 3.638612 2.281863 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 -2.365530 0.812282 -0.257261 2 6 0 -0.984643 1.461614 -0.213877 3 6 0 0.116498 0.760786 0.621385 4 6 0 0.103362 -0.775230 0.631061 5 6 0 -1.099187 -1.466244 -0.069650 6 6 0 -2.424174 -0.714393 -0.192307 7 1 0 1.467596 2.465266 0.314357 8 1 0 -2.960910 1.213140 0.593840 9 1 0 -1.133783 2.469629 0.243443 10 6 0 1.431648 1.381982 0.182750 11 6 0 1.349161 -1.419525 0.047243 12 1 0 -1.314372 -2.399509 0.498347 13 1 0 -3.072635 -0.996434 0.665074 14 6 0 2.423146 -0.754470 -0.394905 15 6 0 2.476203 0.702262 -0.304843 16 1 0 1.311122 -2.510411 0.018259 17 1 0 3.291725 -1.263407 -0.807137 18 1 0 3.393418 1.193763 -0.623695 19 1 0 0.102021 -1.097008 1.694162 20 1 0 -0.009953 1.081609 1.680222 21 1 0 -0.607857 1.646063 -1.237837 22 1 0 -2.891506 1.161710 -1.166854 23 1 0 -2.952121 -1.097299 -1.089022 24 1 0 -0.781652 -1.801497 -1.080728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255183 1.1273939 0.8412900 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 303.8590817615 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000009 -0.000089 0.002544 Ang= -0.29 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) = 0.277355898725E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0008 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 0.000035352 0.000408527 -0.004401652 2 6 0.003063991 -0.001013534 -0.003901438 3 6 0.004800175 -0.006144471 0.006169685 4 6 -0.003746715 0.007848268 0.012239032 5 6 0.001742250 0.001819240 -0.001285141 6 6 0.000830455 0.000268146 -0.003015550 7 1 -0.000387197 0.000590895 0.001865103 8 1 0.000042899 0.000454144 0.000903805 9 1 0.002223659 0.000898401 0.003705019 10 6 -0.000602356 -0.003794293 -0.002929640 11 6 -0.003458224 0.001707932 -0.000209937 12 1 0.001506444 0.001174009 0.002060098 13 1 0.000570260 0.000291355 0.000182850 14 6 0.001199364 -0.000833893 -0.000529677 15 6 -0.000605921 0.001074050 -0.000433541 16 1 0.000572489 -0.000532170 0.000330661 17 1 0.000110395 -0.000366715 0.000159245 18 1 -0.000550338 0.000348827 -0.000120090 19 1 -0.002452380 -0.001626437 -0.007133350 20 1 -0.003170418 -0.001858532 -0.005404713 21 1 -0.002605981 0.002372961 0.000949910 22 1 0.000145904 0.000101851 0.000777426 23 1 -0.000000996 -0.000271856 0.000342211 24 1 0.000736889 -0.002916705 -0.000320317 ------------------------------------------------------------------- Cartesian Forces: Max 0.012239032 RMS 0.002861182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007634979 RMS 0.001409375 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.71D-03 DEPred=-2.76D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-01 DXNew= 3.1418D+00 2.8200D+00 Trust test= 1.34D+00 RLast= 9.40D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.01469 0.01816 0.02150 0.02217 Eigenvalues --- 0.02302 0.02336 0.02500 0.02849 0.03192 Eigenvalues --- 0.03498 0.04338 0.04706 0.04841 0.05095 Eigenvalues --- 0.05239 0.06026 0.06094 0.06261 0.06507 Eigenvalues --- 0.06644 0.06745 0.08231 0.09065 0.09950 Eigenvalues --- 0.09978 0.10258 0.10468 0.11108 0.12232 Eigenvalues --- 0.13230 0.14569 0.15975 0.15999 0.16015 Eigenvalues --- 0.16175 0.17222 0.18882 0.21101 0.21139 Eigenvalues --- 0.22012 0.28608 0.33614 0.33672 0.33700 Eigenvalues --- 0.33737 0.36667 0.37215 0.37219 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37258 0.37661 Eigenvalues --- 0.37934 0.40178 0.41220 0.41818 0.46050 Eigenvalues --- 0.47364 0.50292 0.55575 0.56819 0.57280 Eigenvalues --- 0.67213 RFO step: Lambda=-3.28604216D-03 EMin= 1.82620882D-03 Quartic linear search produced a step of 0.95885. Iteration 1 RMS(Cart)= 0.10006617 RMS(Int)= 0.00577771 Iteration 2 RMS(Cart)= 0.00704631 RMS(Int)= 0.00250774 Iteration 3 RMS(Cart)= 0.00003254 RMS(Int)= 0.00250766 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00250766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88477 -0.00062 -0.00359 -0.00059 -0.00391 2.88086 R2 2.88973 -0.00028 0.00108 0.00054 0.00324 2.89297 R3 2.10392 -0.00097 0.00721 -0.00243 0.00478 2.10870 R4 2.09249 0.00053 -0.01032 0.00171 -0.00861 2.08388 R5 2.92836 -0.00440 0.00410 -0.00716 -0.00457 2.92379 R6 2.11065 -0.00166 0.00590 -0.00387 0.00203 2.11268 R7 2.09110 -0.00014 -0.00541 -0.00073 -0.00614 2.08496 R8 2.90281 0.00763 -0.01946 0.01470 -0.00781 2.89501 R9 2.87083 -0.00213 0.00405 -0.00446 -0.00138 2.86945 R10 2.10436 0.00557 -0.00305 0.01009 0.00703 2.11139 R11 2.93645 -0.00567 0.01168 -0.00922 0.00257 2.93902 R12 2.87088 -0.00109 0.00264 -0.00609 -0.00374 2.86713 R13 2.09898 0.00664 -0.01304 0.01267 -0.00036 2.09862 R14 2.88820 -0.00110 -0.00267 -0.00149 -0.00304 2.88516 R15 2.10423 -0.00110 -0.00047 -0.00258 -0.00305 2.10118 R16 2.10049 -0.00130 -0.00015 -0.00322 -0.00338 2.09711 R17 2.10019 -0.00051 0.00434 -0.00143 0.00291 2.10310 R18 2.09533 0.00027 -0.00801 0.00125 -0.00675 2.08858 R19 2.06328 -0.00098 0.00272 -0.00266 0.00005 2.06334 R20 2.52889 0.00054 -0.00118 0.00200 0.00127 2.53016 R21 2.52916 0.00065 -0.00179 0.00128 0.00051 2.52967 R22 2.06345 -0.00073 0.00241 -0.00262 -0.00021 2.06324 R23 2.75990 -0.00041 0.00454 0.00121 0.00724 2.76714 R24 2.05571 -0.00017 0.00120 0.00009 0.00130 2.05700 R25 2.05670 -0.00056 0.00006 -0.00056 -0.00050 2.05620 A1 2.04670 0.00083 -0.01611 -0.00490 -0.02940 2.01730 A2 1.88479 -0.00019 -0.00899 0.00694 0.00014 1.88493 A3 1.89526 -0.00028 0.01391 -0.00351 0.01284 1.90810 A4 1.88229 0.00056 -0.01036 0.01056 0.00115 1.88344 A5 1.90893 -0.00116 0.01826 -0.00922 0.01265 1.92158 A6 1.83415 0.00021 0.00544 0.00114 0.00549 1.83964 A7 2.05525 -0.00220 -0.02715 -0.01779 -0.05505 2.00020 A8 1.84911 0.00135 -0.00602 0.01151 0.00830 1.85741 A9 1.93116 -0.00010 0.02438 -0.00134 0.02574 1.95690 A10 1.85704 0.00047 -0.00093 0.00776 0.00991 1.86695 A11 1.90943 0.00116 0.00476 0.00391 0.01165 1.92108 A12 1.84826 -0.00051 0.00708 -0.00194 0.00345 1.85171 A13 2.03706 0.00016 -0.01257 -0.00684 -0.02650 2.01056 A14 1.84896 -0.00027 -0.00670 -0.00047 -0.00035 1.84862 A15 1.87709 -0.00083 0.00371 -0.00408 0.00067 1.87776 A16 2.00215 -0.00018 -0.00077 -0.00090 -0.00448 1.99767 A17 1.85576 0.00053 0.01255 0.00183 0.01666 1.87242 A18 1.82868 0.00060 0.00668 0.01238 0.01854 1.84722 A19 2.03582 0.00025 -0.01509 -0.00433 -0.02588 2.00995 A20 1.99835 0.00008 0.00155 0.00500 0.00401 2.00236 A21 1.87101 -0.00041 0.03105 -0.00630 0.02683 1.89784 A22 1.84703 -0.00003 -0.01207 -0.00049 -0.00649 1.84053 A23 1.87741 -0.00075 0.01081 -0.00339 0.00900 1.88641 A24 1.81929 0.00089 -0.01529 0.01083 -0.00538 1.81391 A25 2.08098 -0.00171 -0.01858 -0.01452 -0.04133 2.03965 A26 1.86737 -0.00009 0.00653 0.00030 0.00937 1.87674 A27 1.89994 0.00081 -0.00327 0.00332 0.00255 1.90248 A28 1.86054 0.00103 -0.00197 0.00714 0.00812 1.86866 A29 1.89973 0.00026 0.01427 0.00364 0.01959 1.91931 A30 1.84046 -0.00016 0.00573 0.00186 0.00627 1.84673 A31 2.05024 0.00123 -0.01503 -0.00288 -0.02528 2.02496 A32 1.88442 0.00039 -0.01006 0.00973 0.00133 1.88574 A33 1.90570 -0.00120 0.01834 -0.00920 0.01175 1.91745 A34 1.89555 -0.00048 -0.00032 0.00372 0.00499 1.90054 A35 1.88368 -0.00032 0.00536 -0.00241 0.00559 1.88927 A36 1.83221 0.00031 0.00391 0.00159 0.00447 1.83668 A37 1.98166 0.00124 -0.01187 0.00698 -0.00158 1.98007 A38 2.18124 -0.00116 0.00370 -0.00588 -0.00896 2.17228 A39 2.12018 -0.00008 0.00824 -0.00088 0.01065 2.13083 A40 2.18249 -0.00137 0.00478 -0.00686 -0.00738 2.17511 A41 1.98813 0.00105 -0.01071 0.00424 -0.00386 1.98428 A42 2.11253 0.00032 0.00604 0.00260 0.01126 2.12380 A43 2.09951 0.00102 -0.00081 0.00279 -0.00191 2.09760 A44 2.13345 -0.00019 -0.00014 0.00014 0.00083 2.13428 A45 2.04993 -0.00083 0.00100 -0.00280 -0.00088 2.04905 A46 2.09524 0.00164 -0.00557 0.00564 -0.00454 2.09070 A47 2.13551 -0.00046 0.00279 -0.00117 0.00291 2.13842 A48 2.05216 -0.00117 0.00285 -0.00428 -0.00002 2.05215 D1 -0.57400 -0.00125 -0.12069 -0.04903 -0.16707 -0.74106 D2 -2.64797 -0.00152 -0.09733 -0.05679 -0.15271 -2.80069 D3 1.63965 -0.00160 -0.11405 -0.06011 -0.17444 1.46521 D4 1.55528 -0.00008 -0.15407 -0.03284 -0.18559 1.36969 D5 -0.51870 -0.00035 -0.13071 -0.04060 -0.17124 -0.68994 D6 -2.51426 -0.00043 -0.14742 -0.04392 -0.19296 -2.70722 D7 -2.74778 -0.00007 -0.14526 -0.02975 -0.17258 -2.92036 D8 1.46143 -0.00034 -0.12190 -0.03750 -0.15823 1.30321 D9 -0.53413 -0.00042 -0.13862 -0.04083 -0.17995 -0.71408 D10 0.01454 -0.00005 -0.00316 -0.00402 -0.00674 0.00781 D11 2.16374 0.00052 -0.02352 0.00697 -0.01705 2.14670 D12 -2.13653 0.00048 -0.01481 0.00926 -0.00504 -2.14157 D13 -2.11603 -0.00083 0.02949 -0.01833 0.01228 -2.10375 D14 0.03317 -0.00026 0.00913 -0.00734 0.00197 0.03514 D15 2.01608 -0.00031 0.01784 -0.00505 0.01398 2.03006 D16 2.18144 -0.00078 0.01921 -0.02055 -0.00133 2.18011 D17 -1.95255 -0.00021 -0.00115 -0.00956 -0.01164 -1.96418 D18 0.03036 -0.00026 0.00756 -0.00728 0.00037 0.03073 D19 0.62236 0.00122 0.13497 0.05598 0.18971 0.81206 D20 2.87535 0.00086 0.11782 0.04903 0.16356 3.03890 D21 -1.45966 0.00106 0.12398 0.06110 0.18476 -1.27490 D22 2.69214 0.00194 0.10885 0.06566 0.17414 2.86627 D23 -1.33806 0.00159 0.09170 0.05871 0.14799 -1.19007 D24 0.61012 0.00179 0.09787 0.07078 0.16919 0.77932 D25 -1.60175 0.00215 0.11886 0.06928 0.18916 -1.41259 D26 0.65124 0.00179 0.10172 0.06234 0.16301 0.81425 D27 2.59942 0.00199 0.10788 0.07441 0.18422 2.78363 D28 -0.11134 -0.00056 -0.02257 -0.01053 -0.03228 -0.14362 D29 2.05860 -0.00032 -0.05245 -0.01051 -0.06044 1.99815 D30 -2.21596 0.00056 -0.05049 0.00152 -0.04705 -2.26300 D31 -2.28870 -0.00015 -0.00039 -0.00281 -0.00446 -2.29316 D32 -0.11876 0.00009 -0.03028 -0.00279 -0.03263 -0.15139 D33 1.88987 0.00097 -0.02831 0.00925 -0.01923 1.87064 D34 1.98210 -0.00114 -0.01618 -0.01869 -0.03582 1.94628 D35 -2.13115 -0.00089 -0.04606 -0.01867 -0.06398 -2.19513 D36 -0.12252 -0.00002 -0.04409 -0.00664 -0.05059 -0.17310 D37 1.00844 -0.00079 0.16141 -0.00541 0.15996 1.16840 D38 -2.14894 -0.00036 0.16631 0.01017 0.18006 -1.96888 D39 -3.00148 -0.00094 0.13805 -0.01565 0.12122 -2.88026 D40 0.12432 -0.00051 0.14295 -0.00007 0.14132 0.26564 D41 -0.97347 0.00000 0.15714 -0.00594 0.15134 -0.82213 D42 2.15234 0.00043 0.16204 0.00964 0.17143 2.32377 D43 -0.44511 -0.00080 -0.10237 -0.04259 -0.14383 -0.58894 D44 -2.55499 -0.00091 -0.09228 -0.04238 -0.13412 -2.68910 D45 1.74725 -0.00108 -0.10065 -0.04629 -0.14748 1.59977 D46 -2.69029 -0.00106 -0.08170 -0.04564 -0.12469 -2.81498 D47 1.48302 -0.00118 -0.07161 -0.04542 -0.11497 1.36805 D48 -0.49793 -0.00134 -0.07998 -0.04933 -0.12834 -0.62627 D49 1.65610 -0.00174 -0.06366 -0.05624 -0.11947 1.53663 D50 -0.45378 -0.00185 -0.05357 -0.05602 -0.10975 -0.56353 D51 -2.43473 -0.00202 -0.06194 -0.05993 -0.12312 -2.55785 D52 0.05284 0.00016 -0.09814 0.00272 -0.09410 -0.04127 D53 -3.09684 0.00004 -0.08883 0.00098 -0.08682 3.09953 D54 2.31995 0.00051 -0.12749 0.00031 -0.13061 2.18934 D55 -0.82973 0.00040 -0.11818 -0.00143 -0.12332 -0.95305 D56 -1.98572 0.00004 -0.12690 0.00087 -0.12541 -2.11113 D57 1.14779 -0.00008 -0.11759 -0.00087 -0.11812 1.02967 D58 0.49927 0.00129 0.11661 0.05101 0.16606 0.66533 D59 -1.64426 0.00027 0.14195 0.03693 0.17851 -1.46575 D60 2.66148 0.00031 0.13486 0.03444 0.16789 2.82937 D61 2.61258 0.00085 0.11077 0.04741 0.15719 2.76977 D62 0.46905 -0.00017 0.13610 0.03333 0.16964 0.63869 D63 -1.50839 -0.00013 0.12901 0.03085 0.15902 -1.34937 D64 -1.69319 0.00131 0.12305 0.05485 0.17826 -1.51493 D65 2.44647 0.00028 0.14839 0.04077 0.19071 2.63718 D66 0.46902 0.00033 0.14130 0.03828 0.18009 0.64912 D67 -0.04554 0.00032 -0.12804 0.00178 -0.12406 -0.16960 D68 3.12159 -0.00005 -0.07536 -0.00705 -0.08150 3.04010 D69 3.07909 0.00079 -0.12300 0.01859 -0.10242 2.97666 D70 -0.03697 0.00043 -0.07032 0.00976 -0.05986 -0.09683 D71 0.02939 -0.00032 0.12582 -0.00072 0.12320 0.15259 D72 -3.13941 -0.00003 0.07172 0.00523 0.07639 -3.06302 D73 -3.10358 -0.00020 0.11605 0.00114 0.11544 -2.98815 D74 0.01081 0.00010 0.06195 0.00708 0.06862 0.07943 D75 -0.03653 -0.00005 -0.01027 -0.00185 -0.01196 -0.04850 D76 3.08072 0.00030 -0.06048 0.00661 -0.05240 3.02832 D77 3.13099 -0.00034 0.04128 -0.00755 0.03258 -3.11961 D78 -0.03494 0.00002 -0.00893 0.00091 -0.00786 -0.04280 Item Value Threshold Converged? Maximum Force 0.007635 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.495621 0.001800 NO RMS Displacement 0.101842 0.001200 NO Predicted change in Energy=-3.374659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.271708 -1.256979 0.081944 2 6 0 -2.759334 -1.090847 0.177734 3 6 0 -2.174533 0.018728 -0.728187 4 6 0 -2.924030 1.354296 -0.690073 5 6 0 -4.267815 1.336343 0.092719 6 6 0 -5.078408 0.043519 0.042239 7 1 0 -0.129215 -0.773603 -0.648796 8 1 0 -4.497422 -1.829432 -0.848929 9 1 0 -2.313002 -2.058079 -0.161578 10 6 0 -0.701565 0.114034 -0.371854 11 6 0 -2.132205 2.509994 -0.107550 12 1 0 -4.910446 2.141008 -0.326636 13 1 0 -5.693218 0.039648 -0.885430 14 6 0 -0.893709 2.409030 0.390341 15 6 0 -0.133786 1.167946 0.227775 16 1 0 -2.666760 3.461812 -0.126684 17 1 0 -0.387432 3.248011 0.864335 18 1 0 0.904848 1.167059 0.552092 19 1 0 -3.136384 1.674086 -1.732157 20 1 0 -2.210060 -0.351878 -1.781631 21 1 0 -2.422256 -0.946817 1.218376 22 1 0 -4.621954 -1.895017 0.910359 23 1 0 -5.806817 0.059089 0.873326 24 1 0 -4.075356 1.622041 1.147645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524484 0.000000 3 C 2.584934 1.547204 0.000000 4 C 3.038256 2.599795 1.531973 0.000000 5 C 2.593347 2.859019 2.606113 1.555263 0.000000 6 C 1.530894 2.585198 3.004440 2.625978 1.526762 7 H 4.234133 2.775126 2.194862 3.512926 4.704224 8 H 1.115874 2.149534 2.970873 3.554845 3.310823 9 H 2.130163 1.117982 2.157162 3.506703 3.925310 10 C 3.851172 2.447079 1.518450 2.564929 3.798421 11 C 4.336296 3.666160 2.567760 1.517221 2.445076 12 H 3.481557 3.914915 3.485762 2.167222 1.111899 13 H 2.153542 3.319038 3.522259 3.071623 2.161011 14 C 4.994558 3.971762 2.933455 2.530210 3.553002 15 C 4.798325 3.463834 2.529666 2.943235 4.139661 16 H 4.988624 4.563764 3.529719 2.196638 2.670044 17 H 5.999555 4.992296 4.019717 3.526566 4.394000 18 H 5.735306 4.320244 3.527090 4.029682 5.195780 19 H 3.629196 3.381523 2.161787 1.110540 2.173563 20 H 2.922757 2.164922 1.117298 2.147623 3.255401 21 H 2.192749 1.103314 2.186950 3.031348 3.144202 22 H 1.102741 2.157031 3.512424 4.000295 3.351960 23 H 2.171377 3.330669 3.969882 3.525938 2.146917 24 H 3.076203 3.167396 3.114882 2.185051 1.109744 6 7 8 9 10 6 C 0.000000 7 H 5.063569 0.000000 8 H 2.153989 4.498452 0.000000 9 H 3.479328 2.579959 2.301396 0.000000 10 C 4.396953 1.091870 4.291059 2.712752 0.000000 11 C 3.845263 3.884189 4.997451 4.571969 2.803072 12 H 2.136291 5.608825 4.025888 4.940273 4.671761 13 H 1.112913 5.628100 2.219171 4.043548 5.018555 14 C 4.819598 3.434154 5.699746 4.719542 2.425875 15 C 5.074253 2.130260 5.402304 3.912521 1.338902 16 H 4.186801 4.964924 5.645372 5.531325 3.889694 17 H 5.740197 4.304605 6.753348 5.737152 3.383586 18 H 6.109144 2.505511 6.334536 4.611443 2.131455 19 H 3.094945 4.025906 3.860978 4.132037 3.195705 20 H 3.422025 2.406467 2.878389 2.355057 2.116625 21 H 3.069072 2.962157 3.059260 1.775138 2.571967 22 H 2.172535 4.886025 1.764909 2.550862 4.588006 23 H 1.105228 5.936784 2.871792 4.214282 5.255196 24 H 2.172502 4.953619 4.009627 4.285235 3.995676 11 12 13 14 15 11 C 0.000000 12 H 2.811187 0.000000 13 H 4.403240 2.310995 0.000000 14 C 1.338641 4.089018 5.502440 0.000000 15 C 2.430476 4.906190 5.780966 1.464309 0.000000 16 H 1.091820 2.611251 4.631021 2.125881 3.435610 17 H 2.129192 4.806404 6.442564 1.088519 2.190027 18 H 3.385601 5.961408 6.846313 2.191681 1.088092 19 H 2.084818 2.311018 3.150514 3.174072 3.621202 20 H 3.316462 3.952667 3.617853 3.751381 3.264734 21 H 3.713725 4.255915 4.012269 3.779393 3.269650 22 H 5.161309 4.231180 2.848753 5.717959 5.476433 23 H 4.524580 2.564717 1.762528 5.467552 5.816320 24 H 2.477865 1.772063 3.042177 3.363888 4.072878 16 17 18 19 20 16 H 0.000000 17 H 2.494627 0.000000 18 H 4.299187 2.469382 0.000000 19 H 2.448276 4.095820 4.669735 0.000000 20 H 4.182303 4.825175 4.178048 2.228240 0.000000 21 H 4.615731 4.675728 3.997753 4.010580 3.065783 22 H 5.796021 6.662134 6.328523 4.682767 3.930054 23 H 4.736929 6.288007 6.810084 4.065460 4.489360 24 H 2.644393 4.040399 5.036281 3.029462 3.994539 21 22 23 24 21 H 0.000000 22 H 2.415083 0.000000 23 H 3.547697 2.285564 0.000000 24 H 3.055613 3.567179 2.348622 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 -2.345377 0.829480 -0.224837 2 6 0 -0.940190 1.412617 -0.322060 3 6 0 0.096497 0.755552 0.619951 4 6 0 0.086956 -0.776334 0.633135 5 6 0 -1.087642 -1.436990 -0.143200 6 6 0 -2.422950 -0.696797 -0.134852 7 1 0 1.504360 2.435287 0.502344 8 1 0 -2.831826 1.252168 0.686139 9 1 0 -1.021740 2.485822 -0.019628 10 6 0 1.436318 1.372822 0.260022 11 6 0 1.346414 -1.423539 0.088294 12 1 0 -1.266338 -2.437522 0.307712 13 1 0 -2.974908 -0.959704 0.795093 14 6 0 2.387941 -0.752804 -0.418947 15 6 0 2.450690 0.705673 -0.304443 16 1 0 1.338654 -2.513912 0.143959 17 1 0 3.242915 -1.257521 -0.865215 18 1 0 3.363455 1.198025 -0.633675 19 1 0 0.042268 -1.123763 1.686983 20 1 0 -0.127473 1.097835 1.659679 21 1 0 -0.562052 1.414798 -1.358549 22 1 0 -2.949745 1.190235 -1.073737 23 1 0 -3.042145 -1.090690 -0.961275 24 1 0 -0.767372 -1.629147 -1.188205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4528587 1.1420798 0.8572942 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 304.9089093451 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000279 0.000233 0.002177 Ang= 0.25 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) = 0.235038071280E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0007 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 -0.000908737 -0.000060493 -0.005839323 2 6 0.003997559 -0.003770037 -0.005048391 3 6 0.008218836 -0.006316005 0.001963734 4 6 -0.004433957 0.011896283 0.010068287 5 6 0.002307998 0.002066655 -0.002620121 6 6 -0.000314694 -0.000008354 -0.004271057 7 1 -0.000320607 0.000488034 0.003593785 8 1 -0.000043273 0.000535606 0.002243342 9 1 0.001495001 0.001911614 0.004112610 10 6 -0.000868356 -0.004263264 -0.002281429 11 6 -0.002600221 0.001741904 0.001445977 12 1 0.001347078 0.001150379 0.002073301 13 1 0.000804613 0.000552200 0.001135197 14 6 0.002914733 -0.001320765 -0.000924515 15 6 -0.001942372 0.002344322 -0.000744770 16 1 0.000476696 -0.000851883 0.002469325 17 1 0.000223346 -0.000601290 -0.000695694 18 1 -0.000499944 0.000674104 -0.000809387 19 1 -0.002982656 -0.003758655 -0.007129714 20 1 -0.003023947 -0.000589936 -0.002779763 21 1 -0.002930650 0.002426937 0.001064510 22 1 -0.000451735 -0.000519661 0.002030869 23 1 -0.000804270 -0.000623742 0.001294495 24 1 0.000339559 -0.003103952 -0.000351268 ------------------------------------------------------------------- Cartesian Forces: Max 0.011896283 RMS 0.003206837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009385319 RMS 0.001473242 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.23D-03 DEPred=-3.37D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 4.7427D+00 3.4071D+00 Trust test= 1.25D+00 RLast= 1.14D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.01479 0.01819 0.02143 0.02235 Eigenvalues --- 0.02240 0.02350 0.02493 0.02728 0.03163 Eigenvalues --- 0.03567 0.04490 0.04738 0.04880 0.05192 Eigenvalues --- 0.05451 0.05984 0.06074 0.06307 0.06499 Eigenvalues --- 0.06698 0.06786 0.08287 0.08770 0.09700 Eigenvalues --- 0.09760 0.09837 0.10134 0.10739 0.11872 Eigenvalues --- 0.13050 0.14129 0.15942 0.15971 0.16002 Eigenvalues --- 0.16154 0.16748 0.18950 0.20637 0.21080 Eigenvalues --- 0.21933 0.28365 0.33571 0.33668 0.33699 Eigenvalues --- 0.33762 0.36228 0.37178 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37264 0.37642 Eigenvalues --- 0.37960 0.38507 0.41061 0.41621 0.45489 Eigenvalues --- 0.46215 0.50735 0.54111 0.55975 0.57026 Eigenvalues --- 0.67179 RFO step: Lambda=-3.44414997D-03 EMin= 1.63148631D-03 Quartic linear search produced a step of 0.64311. Iteration 1 RMS(Cart)= 0.08954116 RMS(Int)= 0.00513389 Iteration 2 RMS(Cart)= 0.00605461 RMS(Int)= 0.00228557 Iteration 3 RMS(Cart)= 0.00002803 RMS(Int)= 0.00228552 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00228552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88086 0.00157 -0.00251 0.00323 0.00103 2.88188 R2 2.89297 0.00040 0.00208 0.00170 0.00516 2.89813 R3 2.10870 -0.00214 0.00307 -0.00586 -0.00279 2.10591 R4 2.08388 0.00197 -0.00554 0.00415 -0.00139 2.08249 R5 2.92379 -0.00175 -0.00294 -0.00566 -0.00996 2.91383 R6 2.11268 -0.00231 0.00131 -0.00581 -0.00451 2.10817 R7 2.08496 0.00043 -0.00395 0.00064 -0.00331 2.08165 R8 2.89501 0.00939 -0.00502 0.02471 0.01706 2.91207 R9 2.86945 -0.00206 -0.00089 -0.00627 -0.00779 2.86166 R10 2.11139 0.00291 0.00452 0.00680 0.01132 2.12271 R11 2.93902 -0.00479 0.00165 -0.00936 -0.00749 2.93153 R12 2.86713 0.00087 -0.00241 -0.00457 -0.00743 2.85970 R13 2.09862 0.00618 -0.00023 0.01301 0.01278 2.11140 R14 2.88516 0.00057 -0.00195 0.00106 -0.00009 2.88508 R15 2.10118 -0.00073 -0.00196 -0.00218 -0.00414 2.09704 R16 2.09711 -0.00107 -0.00217 -0.00296 -0.00513 2.09198 R17 2.10310 -0.00139 0.00187 -0.00414 -0.00227 2.10083 R18 2.08858 0.00149 -0.00434 0.00308 -0.00126 2.08732 R19 2.06334 -0.00148 0.00004 -0.00377 -0.00373 2.05960 R20 2.53016 0.00021 0.00082 0.00190 0.00327 2.53343 R21 2.52967 0.00070 0.00033 0.00205 0.00312 2.53279 R22 2.06324 -0.00102 -0.00014 -0.00312 -0.00326 2.05998 R23 2.76714 -0.00217 0.00466 -0.00370 0.00225 2.76939 R24 2.05700 -0.00066 0.00083 -0.00093 -0.00010 2.05690 R25 2.05620 -0.00072 -0.00032 -0.00110 -0.00143 2.05477 A1 2.01730 0.00033 -0.01891 -0.00546 -0.03269 1.98461 A2 1.88493 0.00003 0.00009 0.00798 0.01072 1.89565 A3 1.90810 -0.00004 0.00826 -0.00309 0.00737 1.91547 A4 1.88344 0.00088 0.00074 0.01251 0.01447 1.89791 A5 1.92158 -0.00121 0.00814 -0.01103 0.00076 1.92234 A6 1.83964 0.00003 0.00353 0.00028 0.00249 1.84213 A7 2.00020 -0.00113 -0.03540 -0.01236 -0.05708 1.94312 A8 1.85741 0.00117 0.00534 0.01447 0.02324 1.88065 A9 1.95690 -0.00084 0.01655 -0.01063 0.00785 1.96474 A10 1.86695 0.00056 0.00637 0.01239 0.02262 1.88957 A11 1.92108 0.00077 0.00749 0.00135 0.01070 1.93178 A12 1.85171 -0.00039 0.00222 -0.00273 -0.00243 1.84928 A13 2.01056 -0.00103 -0.01704 -0.01020 -0.03495 1.97561 A14 1.84862 0.00039 -0.00022 0.01156 0.01723 1.86584 A15 1.87776 -0.00051 0.00043 -0.00305 -0.00175 1.87600 A16 1.99767 -0.00002 -0.00288 0.00199 -0.00122 1.99644 A17 1.87242 0.00083 0.01071 -0.00699 0.00540 1.87783 A18 1.84722 0.00040 0.01193 0.00778 0.01863 1.86585 A19 2.00995 0.00002 -0.01664 -0.00526 -0.02870 1.98124 A20 2.00236 -0.00097 0.00258 0.00239 0.00488 2.00724 A21 1.89784 -0.00054 0.01726 -0.01347 0.00513 1.90297 A22 1.84053 0.00072 -0.00418 0.01218 0.01283 1.85336 A23 1.88641 -0.00091 0.00579 -0.00782 -0.00008 1.88633 A24 1.81391 0.00187 -0.00346 0.01364 0.00905 1.82296 A25 2.03965 -0.00040 -0.02658 -0.01097 -0.04510 1.99455 A26 1.87674 -0.00030 0.00602 0.00238 0.01119 1.88793 A27 1.90248 0.00060 0.00164 0.00425 0.00777 1.91026 A28 1.86866 0.00073 0.00522 0.00730 0.01551 1.88417 A29 1.91931 -0.00059 0.01260 -0.00236 0.01141 1.93072 A30 1.84673 0.00001 0.00403 0.00059 0.00321 1.84994 A31 2.02496 0.00068 -0.01626 -0.00425 -0.02830 1.99666 A32 1.88574 0.00084 0.00085 0.01189 0.01451 1.90025 A33 1.91745 -0.00135 0.00756 -0.01097 -0.00060 1.91685 A34 1.90054 -0.00036 0.00321 0.00349 0.00885 1.90939 A35 1.88927 -0.00001 0.00359 -0.00108 0.00499 1.89426 A36 1.83668 0.00017 0.00288 0.00159 0.00326 1.83993 A37 1.98007 0.00187 -0.00102 0.01010 0.01079 1.99086 A38 2.17228 -0.00114 -0.00576 -0.00543 -0.01480 2.15748 A39 2.13083 -0.00073 0.00685 -0.00468 0.00382 2.13465 A40 2.17511 -0.00118 -0.00475 -0.00565 -0.01344 2.16167 A41 1.98428 0.00167 -0.00248 0.00725 0.00628 1.99056 A42 2.12380 -0.00049 0.00724 -0.00160 0.00716 2.13096 A43 2.09760 0.00119 -0.00123 0.00535 0.00304 2.10064 A44 2.13428 -0.00018 0.00054 -0.00016 0.00058 2.13487 A45 2.04905 -0.00098 -0.00056 -0.00416 -0.00441 2.04463 A46 2.09070 0.00246 -0.00292 0.00975 0.00538 2.09608 A47 2.13842 -0.00081 0.00187 -0.00250 -0.00019 2.13823 A48 2.05215 -0.00162 -0.00001 -0.00649 -0.00595 2.04619 D1 -0.74106 -0.00103 -0.10744 -0.03103 -0.13543 -0.87649 D2 -2.80069 -0.00186 -0.09821 -0.04906 -0.14534 -2.94603 D3 1.46521 -0.00165 -0.11218 -0.04880 -0.16079 1.30443 D4 1.36969 0.00035 -0.11935 -0.01247 -0.13064 1.23905 D5 -0.68994 -0.00047 -0.11012 -0.03050 -0.14055 -0.83049 D6 -2.70722 -0.00026 -0.12410 -0.03024 -0.15599 -2.86321 D7 -2.92036 0.00038 -0.11099 -0.00949 -0.11801 -3.03836 D8 1.30321 -0.00045 -0.10176 -0.02752 -0.12792 1.17528 D9 -0.71408 -0.00024 -0.11573 -0.02726 -0.14337 -0.85744 D10 0.00781 -0.00013 -0.00433 -0.00620 -0.01022 -0.00241 D11 2.14670 0.00053 -0.01096 0.00478 -0.00719 2.13951 D12 -2.14157 0.00048 -0.00324 0.00741 0.00435 -2.13722 D13 -2.10375 -0.00105 0.00790 -0.02231 -0.01294 -2.11669 D14 0.03514 -0.00040 0.00127 -0.01133 -0.00991 0.02523 D15 2.03006 -0.00044 0.00899 -0.00870 0.00162 2.03168 D16 2.18011 -0.00094 -0.00086 -0.02376 -0.02438 2.15573 D17 -1.96418 -0.00028 -0.00749 -0.01278 -0.02135 -1.98554 D18 0.03073 -0.00033 0.00024 -0.01015 -0.00982 0.02092 D19 0.81206 0.00078 0.12200 0.03540 0.15546 0.96752 D20 3.03890 0.00032 0.10518 0.04006 0.14258 -3.10171 D21 -1.27490 0.00074 0.11882 0.05294 0.17127 -1.10362 D22 2.86627 0.00194 0.11199 0.05459 0.16543 3.03170 D23 -1.19007 0.00148 0.09517 0.05925 0.15255 -1.03752 D24 0.77932 0.00190 0.10881 0.07212 0.18124 0.96056 D25 -1.41259 0.00218 0.12165 0.05879 0.18086 -1.23173 D26 0.81425 0.00172 0.10483 0.06345 0.16798 0.98223 D27 2.78363 0.00214 0.11847 0.07632 0.19667 2.98031 D28 -0.14362 -0.00044 -0.02076 -0.00499 -0.02459 -0.16821 D29 1.99815 -0.00025 -0.03887 0.00955 -0.02691 1.97125 D30 -2.26300 0.00114 -0.03026 0.01899 -0.00899 -2.27200 D31 -2.29316 -0.00009 -0.00287 -0.01414 -0.01819 -2.31135 D32 -0.15139 0.00010 -0.02098 0.00040 -0.02050 -0.17189 D33 1.87064 0.00150 -0.01237 0.00983 -0.00259 1.86805 D34 1.94628 -0.00113 -0.02304 -0.02029 -0.04440 1.90188 D35 -2.19513 -0.00095 -0.04115 -0.00575 -0.04672 -2.24185 D36 -0.17310 0.00045 -0.03253 0.00368 -0.02880 -0.20191 D37 1.16840 -0.00075 0.10287 -0.03405 0.07262 1.24102 D38 -1.96888 -0.00046 0.11580 -0.03022 0.08907 -1.87981 D39 -2.88026 -0.00181 0.07796 -0.03675 0.03964 -2.84063 D40 0.26564 -0.00152 0.09088 -0.03293 0.05609 0.32173 D41 -0.82213 -0.00053 0.09733 -0.03908 0.05823 -0.76391 D42 2.32377 -0.00024 0.11025 -0.03525 0.07468 2.39845 D43 -0.58894 -0.00066 -0.09250 -0.03095 -0.12145 -0.71039 D44 -2.68910 -0.00112 -0.08625 -0.03503 -0.12028 -2.80939 D45 1.59977 -0.00127 -0.09484 -0.03909 -0.13401 1.46575 D46 -2.81498 0.00002 -0.08019 -0.04016 -0.11772 -2.93270 D47 1.36805 -0.00044 -0.07394 -0.04423 -0.11655 1.25149 D48 -0.62627 -0.00059 -0.08253 -0.04830 -0.13029 -0.75655 D49 1.53663 -0.00204 -0.07683 -0.05785 -0.13387 1.40276 D50 -0.56353 -0.00250 -0.07058 -0.06192 -0.13270 -0.69623 D51 -2.55785 -0.00265 -0.07918 -0.06599 -0.14643 -2.70428 D52 -0.04127 0.00115 -0.06052 0.03052 -0.02864 -0.06991 D53 3.09953 0.00088 -0.05583 0.02523 -0.02936 3.07017 D54 2.18934 0.00106 -0.08400 0.03503 -0.05256 2.13678 D55 -0.95305 0.00079 -0.07931 0.02974 -0.05328 -1.00633 D56 -2.11113 0.00109 -0.08065 0.03672 -0.04368 -2.15481 D57 1.02967 0.00083 -0.07596 0.03143 -0.04440 0.98527 D58 0.66533 0.00132 0.10680 0.03807 0.14271 0.80804 D59 -1.46575 0.00002 0.11480 0.02263 0.13684 -1.32891 D60 2.82937 0.00001 0.10797 0.01953 0.12574 2.95511 D61 2.76977 0.00123 0.10109 0.03958 0.13936 2.90913 D62 0.63869 -0.00007 0.10910 0.02414 0.13348 0.77218 D63 -1.34937 -0.00007 0.10227 0.02105 0.12239 -1.22698 D64 -1.51493 0.00134 0.11464 0.04303 0.15773 -1.35719 D65 2.63718 0.00004 0.12265 0.02759 0.15185 2.78904 D66 0.64912 0.00003 0.11582 0.02449 0.14076 0.78988 D67 -0.16960 0.00121 -0.07979 0.03291 -0.04505 -0.21465 D68 3.04010 0.00069 -0.05241 0.01943 -0.03223 3.00786 D69 2.97666 0.00152 -0.06587 0.03701 -0.02728 2.94938 D70 -0.09683 0.00101 -0.03850 0.02354 -0.01447 -0.11129 D71 0.15259 -0.00129 0.07923 -0.03260 0.04486 0.19745 D72 -3.06302 -0.00085 0.04913 -0.01594 0.03263 -3.03039 D73 -2.98815 -0.00101 0.07424 -0.02691 0.04564 -2.94251 D74 0.07943 -0.00057 0.04413 -0.01025 0.03341 0.11284 D75 -0.04850 -0.00010 -0.00769 -0.00032 -0.00789 -0.05639 D76 3.02832 0.00041 -0.03370 0.01261 -0.01985 3.00847 D77 -3.11961 -0.00054 0.02096 -0.01633 0.00354 -3.11607 D78 -0.04280 -0.00003 -0.00505 -0.00340 -0.00842 -0.05122 Item Value Threshold Converged? Maximum Force 0.009385 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.477887 0.001800 NO RMS Displacement 0.091269 0.001200 NO Predicted change in Energy=-3.341560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.258526 -1.258281 0.033526 2 6 0 -2.768201 -1.037875 0.270292 3 6 0 -2.193183 0.006084 -0.708006 4 6 0 -2.939355 1.353702 -0.665106 5 6 0 -4.247631 1.310637 0.167414 6 6 0 -5.072373 0.040286 -0.024603 7 1 0 -0.137794 -0.769556 -0.739375 8 1 0 -4.388706 -1.805804 -0.928323 9 1 0 -2.248131 -2.008468 0.091309 10 6 0 -0.708751 0.103992 -0.425059 11 6 0 -2.133033 2.514430 -0.124182 12 1 0 -4.876309 2.175024 -0.130995 13 1 0 -5.603305 0.088644 -1.000142 14 6 0 -0.890978 2.396830 0.365567 15 6 0 -0.136261 1.154372 0.180132 16 1 0 -2.650778 3.472811 -0.166068 17 1 0 -0.371768 3.227134 0.840725 18 1 0 0.907801 1.156247 0.483830 19 1 0 -3.201642 1.658294 -1.707601 20 1 0 -2.301139 -0.408850 -1.746253 21 1 0 -2.542039 -0.760760 1.312163 22 1 0 -4.664277 -1.925948 0.810705 23 1 0 -5.867513 0.018732 0.741779 24 1 0 -4.008672 1.462313 1.237650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525027 0.000000 3 C 2.532613 1.541934 0.000000 4 C 3.008447 2.573695 1.541002 0.000000 5 C 2.572427 2.777554 2.586305 1.551299 0.000000 6 C 1.533624 2.560977 2.959382 2.585550 1.526716 7 H 4.220979 2.830276 2.197095 3.516032 4.694702 8 H 1.114397 2.156949 2.855135 3.486026 3.306470 9 H 2.146581 1.115597 2.168027 3.514846 3.875597 10 C 3.829751 2.455343 1.514327 2.568072 3.785589 11 C 4.333121 3.630140 2.576096 1.513289 2.450646 12 H 3.492321 3.863661 3.498058 2.170630 1.109707 13 H 2.165896 3.304673 3.423608 2.968038 2.166635 14 C 4.981011 3.915385 2.926425 2.519177 3.533581 15 C 4.778646 3.426541 2.517595 2.934535 4.114358 16 H 5.000792 4.533265 3.538543 2.196120 2.708532 17 H 5.989775 4.925301 4.011394 3.517070 4.375914 18 H 5.720459 4.286345 3.515601 4.019907 5.167439 19 H 3.557377 3.371833 2.178526 1.117303 2.175003 20 H 2.778580 2.163394 1.123291 2.163975 3.226079 21 H 2.197446 1.101561 2.188797 2.922055 2.917221 22 H 1.102008 2.162365 3.485044 3.988668 3.326094 23 H 2.172838 3.308241 3.950030 3.512204 2.150100 24 H 2.985627 2.953894 3.033509 2.185341 1.107028 6 7 8 9 10 6 C 0.000000 7 H 5.051417 0.000000 8 H 2.166139 4.379470 0.000000 9 H 3.491013 2.584272 2.379660 0.000000 10 C 4.382422 1.089895 4.176442 2.664360 0.000000 11 C 3.843309 3.891530 4.939547 4.529491 2.815905 12 H 2.146361 5.611969 4.089068 4.945538 4.663067 13 H 1.111713 5.538621 2.251520 4.104429 4.928247 14 C 4.815558 3.437176 5.618753 4.617763 2.432160 15 C 5.064416 2.132368 5.298547 3.804135 1.340634 16 H 4.203138 4.964015 5.609385 5.502072 3.897113 17 H 5.744605 4.304066 6.678007 5.611942 3.386707 18 H 6.104617 2.509624 6.230642 4.486580 2.132266 19 H 2.991666 4.027292 3.743844 4.194091 3.205507 20 H 3.293257 2.413292 2.641671 2.436847 2.131728 21 H 2.971735 3.160582 3.085785 1.770209 2.669585 22 H 2.174938 4.922300 1.764821 2.522320 4.614537 23 H 1.104560 5.970334 2.881847 4.199116 5.289765 24 H 2.178738 4.886058 3.939093 4.057083 3.936892 11 12 13 14 15 11 C 0.000000 12 H 2.764201 0.000000 13 H 4.323717 2.374220 0.000000 14 C 1.340293 4.022268 5.422076 0.000000 15 C 2.435049 4.858661 5.693628 1.465498 0.000000 16 H 1.090096 2.576523 4.567897 2.130087 3.437704 17 H 2.130973 4.726740 6.372432 1.088466 2.188193 18 H 3.385411 5.905239 6.762873 2.188295 1.087337 19 H 2.093349 2.357373 2.955044 3.191024 3.635111 20 H 3.347378 3.989607 3.421766 3.784201 3.292616 21 H 3.599617 4.018750 3.929325 3.686791 3.276736 22 H 5.195976 4.213042 2.866971 5.755201 5.512614 23 H 4.574356 2.528599 1.763231 5.528362 5.869614 24 H 2.545497 1.770293 3.072057 3.369550 4.026008 16 17 18 19 20 16 H 0.000000 17 H 2.503573 0.000000 18 H 4.295616 2.460334 0.000000 19 H 2.443819 4.118666 4.684223 0.000000 20 H 4.205535 4.861616 4.209524 2.255101 0.000000 21 H 4.485546 4.564606 4.032673 3.925032 3.088007 22 H 5.844216 6.706771 6.376113 4.618220 3.797900 23 H 4.806478 6.364499 6.874980 3.974228 4.369456 24 H 2.802928 4.061923 4.983335 3.060099 3.914153 21 22 23 24 21 H 0.000000 22 H 2.472451 0.000000 23 H 3.462907 2.287861 0.000000 24 H 2.664323 3.477414 2.405224 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 -2.332561 0.841499 -0.175794 2 6 0 -0.918305 1.357990 -0.418329 3 6 0 0.079073 0.758151 0.593102 4 6 0 0.075310 -0.782772 0.608205 5 6 0 -1.083488 -1.407019 -0.212789 6 6 0 -2.420249 -0.685302 -0.060942 7 1 0 1.505670 2.429001 0.575523 8 1 0 -2.719949 1.294253 0.765920 9 1 0 -0.932242 2.465023 -0.281068 10 6 0 1.429576 1.377293 0.299858 11 6 0 1.346515 -1.430547 0.103756 12 1 0 -1.220577 -2.455456 0.124013 13 1 0 -2.871663 -0.946807 0.920764 14 6 0 2.382819 -0.747373 -0.401943 15 6 0 2.443358 0.710984 -0.270735 16 1 0 1.354437 -2.517453 0.186713 17 1 0 3.242571 -1.241820 -0.850392 18 1 0 3.361960 1.201147 -0.584123 19 1 0 -0.017892 -1.136564 1.663909 20 1 0 -0.225685 1.108431 1.615945 21 1 0 -0.576378 1.185190 -1.451123 22 1 0 -3.002241 1.201107 -0.973686 23 1 0 -3.119760 -1.078556 -0.819947 24 1 0 -0.790533 -1.464914 -1.278780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4921875 1.1500306 0.8666538 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 305.7592250591 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001171 0.000317 0.000651 Ang= 0.16 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) = 0.196953048869E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0006 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 -0.002114608 -0.000985342 -0.003470663 2 6 0.003791222 -0.006348623 -0.004219962 3 6 0.007565747 -0.001762216 -0.002904924 4 6 -0.002230804 0.010096640 0.003424789 5 6 0.001132139 0.002428020 -0.003527666 6 6 -0.001676821 -0.000584416 -0.002777982 7 1 -0.000135903 -0.000110675 0.003484064 8 1 -0.000264271 0.000685752 0.002270174 9 1 0.000311695 0.002106579 0.002897872 10 6 -0.001101030 -0.001877836 0.000065817 11 6 0.000051157 -0.000039406 0.002491055 12 1 0.000687019 0.000898672 0.001792259 13 1 0.001091098 0.000276491 0.001273815 14 6 0.002132300 -0.001137024 -0.001453305 15 6 -0.002461022 0.001826032 -0.001228516 16 1 0.000049465 -0.000604961 0.003349419 17 1 0.000240331 -0.000301250 -0.001149909 18 1 0.000046252 0.000597989 -0.001046325 19 1 -0.001663432 -0.004736687 -0.003607953 20 1 -0.001470354 0.001303536 0.000329173 21 1 -0.002345271 0.002125496 0.001003394 22 1 -0.000607618 -0.000888278 0.001875912 23 1 -0.001297268 -0.000525887 0.001045908 24 1 0.000269977 -0.002442604 0.000083555 ------------------------------------------------------------------- Cartesian Forces: Max 0.010096640 RMS 0.002520428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005210100 RMS 0.001143824 Search for a local minimum. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.81D-03 DEPred=-3.34D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 5.0454D+00 2.7327D+00 Trust test= 1.14D+00 RLast= 9.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.01420 0.01495 0.01826 0.02196 Eigenvalues --- 0.02256 0.02361 0.02416 0.02557 0.03317 Eigenvalues --- 0.03633 0.04500 0.04591 0.04947 0.05350 Eigenvalues --- 0.05634 0.05923 0.06097 0.06405 0.06511 Eigenvalues --- 0.06786 0.06860 0.08044 0.08493 0.09403 Eigenvalues --- 0.09423 0.09521 0.09779 0.10352 0.11517 Eigenvalues --- 0.12844 0.13756 0.15922 0.15934 0.15989 Eigenvalues --- 0.16050 0.16455 0.19068 0.20223 0.21096 Eigenvalues --- 0.21847 0.27031 0.33472 0.33655 0.33701 Eigenvalues --- 0.33740 0.35513 0.36931 0.37222 0.37229 Eigenvalues --- 0.37230 0.37230 0.37238 0.37253 0.37306 Eigenvalues --- 0.37908 0.38689 0.40808 0.41398 0.44966 Eigenvalues --- 0.45870 0.50603 0.53940 0.55479 0.56984 Eigenvalues --- 0.67152 RFO step: Lambda=-3.06503458D-03 EMin= 3.01686855D-03 Quartic linear search produced a step of 0.43687. Iteration 1 RMS(Cart)= 0.05853003 RMS(Int)= 0.00194392 Iteration 2 RMS(Cart)= 0.00221760 RMS(Int)= 0.00081826 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00081825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88188 0.00324 0.00045 0.00740 0.00808 2.88996 R2 2.89813 0.00098 0.00225 0.00276 0.00556 2.90369 R3 2.10591 -0.00227 -0.00122 -0.00894 -0.01016 2.09575 R4 2.08249 0.00208 -0.00061 0.00673 0.00612 2.08862 R5 2.91383 0.00226 -0.00435 -0.00128 -0.00610 2.90773 R6 2.10817 -0.00215 -0.00197 -0.00885 -0.01082 2.09735 R7 2.08165 0.00100 -0.00145 0.00345 0.00200 2.08365 R8 2.91207 0.00521 0.00745 0.02544 0.03179 2.94386 R9 2.86166 -0.00166 -0.00340 -0.00790 -0.01154 2.85012 R10 2.12271 -0.00064 0.00495 0.00306 0.00801 2.13072 R11 2.93153 -0.00145 -0.00327 -0.00881 -0.01206 2.91947 R12 2.85970 0.00147 -0.00325 -0.00451 -0.00802 2.85168 R13 2.11140 0.00247 0.00558 0.01108 0.01667 2.12806 R14 2.88508 0.00231 -0.00004 0.00475 0.00491 2.88999 R15 2.09704 -0.00017 -0.00181 -0.00186 -0.00367 2.09338 R16 2.09198 -0.00020 -0.00224 -0.00171 -0.00395 2.08803 R17 2.10083 -0.00163 -0.00099 -0.00645 -0.00744 2.09339 R18 2.08732 0.00167 -0.00055 0.00506 0.00451 2.09182 R19 2.05960 -0.00099 -0.00163 -0.00354 -0.00517 2.05444 R20 2.53343 -0.00098 0.00143 -0.00002 0.00172 2.53515 R21 2.53279 -0.00049 0.00136 0.00052 0.00217 2.53496 R22 2.05998 -0.00068 -0.00142 -0.00300 -0.00442 2.05556 R23 2.76939 -0.00267 0.00098 -0.00627 -0.00470 2.76469 R24 2.05690 -0.00062 -0.00004 -0.00107 -0.00112 2.05579 R25 2.05477 -0.00025 -0.00062 -0.00003 -0.00066 2.05411 A1 1.98461 -0.00050 -0.01428 -0.00046 -0.01767 1.96695 A2 1.89565 0.00029 0.00468 0.00847 0.01423 1.90987 A3 1.91547 0.00018 0.00322 -0.00544 -0.00183 1.91364 A4 1.89791 0.00055 0.00632 0.01062 0.01750 1.91541 A5 1.92234 -0.00037 0.00033 -0.01120 -0.00982 1.91252 A6 1.84213 -0.00012 0.00109 -0.00156 -0.00088 1.84125 A7 1.94312 0.00092 -0.02494 0.00654 -0.02166 1.92146 A8 1.88065 0.00057 0.01015 0.01610 0.02775 1.90840 A9 1.96474 -0.00152 0.00343 -0.02375 -0.02015 1.94459 A10 1.88957 0.00032 0.00988 0.01303 0.02436 1.91394 A11 1.93178 -0.00034 0.00467 -0.00650 -0.00202 1.92976 A12 1.84928 0.00010 -0.00106 -0.00369 -0.00521 1.84407 A13 1.97561 -0.00143 -0.01527 -0.00473 -0.02269 1.95292 A14 1.86584 0.00064 0.00753 0.00992 0.01967 1.88551 A15 1.87600 -0.00006 -0.00077 -0.00359 -0.00451 1.87149 A16 1.99644 0.00015 -0.00053 0.00570 0.00519 2.00164 A17 1.87783 0.00059 0.00236 -0.00987 -0.00720 1.87063 A18 1.86585 0.00018 0.00814 0.00232 0.01011 1.87596 A19 1.98124 -0.00006 -0.01254 0.00011 -0.01501 1.96623 A20 2.00724 -0.00145 0.00213 0.00119 0.00346 2.01070 A21 1.90297 -0.00067 0.00224 -0.02333 -0.02102 1.88195 A22 1.85336 0.00089 0.00561 0.01257 0.02002 1.87338 A23 1.88633 -0.00057 -0.00004 -0.01064 -0.01069 1.87564 A24 1.82296 0.00207 0.00395 0.02150 0.02519 1.84815 A25 1.99455 0.00141 -0.01970 0.00260 -0.01985 1.97470 A26 1.88793 -0.00043 0.00489 0.00145 0.00743 1.89535 A27 1.91026 -0.00012 0.00340 0.00169 0.00558 1.91584 A28 1.88417 0.00026 0.00678 0.00841 0.01648 1.90065 A29 1.93072 -0.00141 0.00498 -0.01200 -0.00674 1.92398 A30 1.84994 0.00024 0.00140 -0.00209 -0.00119 1.84875 A31 1.99666 -0.00015 -0.01236 0.00071 -0.01456 1.98210 A32 1.90025 0.00063 0.00634 0.01042 0.01755 1.91780 A33 1.91685 -0.00067 -0.00026 -0.01243 -0.01182 1.90504 A34 1.90939 -0.00008 0.00387 0.00209 0.00680 1.91619 A35 1.89426 0.00023 0.00218 -0.00142 0.00144 1.89570 A36 1.83993 0.00004 0.00142 0.00059 0.00162 1.84155 A37 1.99086 0.00120 0.00471 0.00861 0.01394 2.00480 A38 2.15748 -0.00028 -0.00646 0.00034 -0.00740 2.15008 A39 2.13465 -0.00092 0.00167 -0.00885 -0.00658 2.12807 A40 2.16167 -0.00020 -0.00587 -0.00083 -0.00796 2.15371 A41 1.99056 0.00127 0.00274 0.00803 0.01137 2.00193 A42 2.13096 -0.00107 0.00313 -0.00721 -0.00347 2.12749 A43 2.10064 0.00069 0.00133 0.00736 0.00832 2.10896 A44 2.13487 -0.00016 0.00025 -0.00165 -0.00135 2.13351 A45 2.04463 -0.00050 -0.00193 -0.00360 -0.00546 2.03917 A46 2.09608 0.00166 0.00235 0.01211 0.01406 2.11013 A47 2.13823 -0.00065 -0.00009 -0.00422 -0.00421 2.13401 A48 2.04619 -0.00098 -0.00260 -0.00615 -0.00863 2.03756 D1 -0.87649 0.00005 -0.05917 0.00768 -0.05058 -0.92708 D2 -2.94603 -0.00123 -0.06350 -0.02195 -0.08480 -3.03083 D3 1.30443 -0.00085 -0.07024 -0.01407 -0.08398 1.22045 D4 1.23905 0.00063 -0.05707 0.02700 -0.02985 1.20920 D5 -0.83049 -0.00064 -0.06140 -0.00263 -0.06407 -0.89456 D6 -2.86321 -0.00027 -0.06815 0.00525 -0.06325 -2.92646 D7 -3.03836 0.00075 -0.05155 0.02689 -0.02399 -3.06236 D8 1.17528 -0.00053 -0.05589 -0.00273 -0.05821 1.11707 D9 -0.85744 -0.00015 -0.06263 0.00515 -0.05739 -0.91483 D10 -0.00241 -0.00020 -0.00446 -0.00929 -0.01358 -0.01599 D11 2.13951 0.00008 -0.00314 0.00183 -0.00171 2.13780 D12 -2.13722 0.00011 0.00190 0.00157 0.00343 -2.13379 D13 -2.11669 -0.00064 -0.00565 -0.02743 -0.03246 -2.14915 D14 0.02523 -0.00036 -0.00433 -0.01630 -0.02059 0.00464 D15 2.03168 -0.00032 0.00071 -0.01657 -0.01545 2.01623 D16 2.15573 -0.00061 -0.01065 -0.02543 -0.03581 2.11992 D17 -1.98554 -0.00033 -0.00933 -0.01430 -0.02394 -2.00948 D18 0.02092 -0.00029 -0.00429 -0.01456 -0.01880 0.00212 D19 0.96752 -0.00012 0.06792 -0.00595 0.06134 1.02886 D20 -3.10171 -0.00044 0.06229 0.00569 0.06690 -3.03480 D21 -1.10362 0.00004 0.07482 0.01146 0.08606 -1.01757 D22 3.03170 0.00131 0.07227 0.02565 0.09758 3.12928 D23 -1.03752 0.00100 0.06664 0.03729 0.10314 -0.93438 D24 0.96056 0.00148 0.07918 0.04306 0.12230 1.08286 D25 -1.23173 0.00144 0.07901 0.02518 0.10440 -1.12733 D26 0.98223 0.00112 0.07339 0.03682 0.10996 1.09219 D27 2.98031 0.00160 0.08592 0.04259 0.12912 3.10943 D28 -0.16821 -0.00003 -0.01074 0.00251 -0.00776 -0.17597 D29 1.97125 -0.00004 -0.01175 0.02080 0.00996 1.98120 D30 -2.27200 0.00121 -0.00393 0.03252 0.02925 -2.24274 D31 -2.31135 0.00015 -0.00795 -0.01170 -0.02003 -2.33138 D32 -0.17189 0.00014 -0.00896 0.00659 -0.00232 -0.17421 D33 1.86805 0.00139 -0.00113 0.01831 0.01698 1.88503 D34 1.90188 -0.00057 -0.01940 -0.01128 -0.03091 1.87097 D35 -2.24185 -0.00058 -0.02041 0.00701 -0.01319 -2.25504 D36 -0.20191 0.00067 -0.01258 0.01873 0.00611 -0.19580 D37 1.24102 -0.00051 0.03172 -0.07860 -0.04557 1.19545 D38 -1.87981 -0.00054 0.03891 -0.08370 -0.04354 -1.92335 D39 -2.84063 -0.00177 0.01732 -0.07297 -0.05608 -2.89671 D40 0.32173 -0.00180 0.02451 -0.07806 -0.05406 0.26767 D41 -0.76391 -0.00082 0.02544 -0.08031 -0.05496 -0.81886 D42 2.39845 -0.00085 0.03263 -0.08540 -0.05293 2.34552 D43 -0.71039 -0.00008 -0.05306 -0.00132 -0.05362 -0.76401 D44 -2.80939 -0.00101 -0.05255 -0.01474 -0.06696 -2.87634 D45 1.46575 -0.00100 -0.05855 -0.01395 -0.07261 1.39315 D46 -2.93270 0.00116 -0.05143 -0.01260 -0.06289 -2.99559 D47 1.25149 0.00022 -0.05092 -0.02601 -0.07623 1.17526 D48 -0.75655 0.00023 -0.05692 -0.02522 -0.08188 -0.83843 D49 1.40276 -0.00137 -0.05848 -0.03829 -0.09631 1.30645 D50 -0.69623 -0.00230 -0.05797 -0.05170 -0.10965 -0.80588 D51 -2.70428 -0.00229 -0.06397 -0.05091 -0.11530 -2.81958 D52 -0.06991 0.00154 -0.01251 0.06641 0.05424 -0.01567 D53 3.07017 0.00121 -0.01283 0.05658 0.04405 3.11422 D54 2.13678 0.00115 -0.02296 0.07737 0.05304 2.18982 D55 -1.00633 0.00082 -0.02328 0.06754 0.04286 -0.96347 D56 -2.15481 0.00177 -0.01908 0.07995 0.06106 -2.09375 D57 0.98527 0.00145 -0.01940 0.07012 0.05087 1.03614 D58 0.80804 0.00055 0.06235 0.00609 0.06779 0.87583 D59 -1.32891 -0.00012 0.05978 -0.00961 0.05007 -1.27884 D60 2.95511 -0.00025 0.05493 -0.01065 0.04374 2.99885 D61 2.90913 0.00110 0.06088 0.01560 0.07603 2.98516 D62 0.77218 0.00043 0.05831 -0.00010 0.05832 0.83049 D63 -1.22698 0.00030 0.05347 -0.00114 0.05198 -1.17500 D64 -1.35719 0.00077 0.06891 0.01144 0.08035 -1.27685 D65 2.78904 0.00011 0.06634 -0.00425 0.06264 2.85167 D66 0.78988 -0.00003 0.06149 -0.00530 0.05630 0.84618 D67 -0.21465 0.00162 -0.01968 0.07575 0.05677 -0.15788 D68 3.00786 0.00117 -0.01408 0.04997 0.03615 3.04402 D69 2.94938 0.00156 -0.01192 0.07003 0.05870 3.00808 D70 -0.11129 0.00111 -0.00632 0.04425 0.03808 -0.07321 D71 0.19745 -0.00167 0.01960 -0.07484 -0.05590 0.14155 D72 -3.03039 -0.00128 0.01426 -0.04531 -0.03123 -3.06162 D73 -2.94251 -0.00132 0.01994 -0.06426 -0.04502 -2.98752 D74 0.11284 -0.00092 0.01460 -0.03474 -0.02034 0.09250 D75 -0.05639 -0.00007 -0.00345 0.00160 -0.00180 -0.05818 D76 3.00847 0.00036 -0.00867 0.02608 0.01785 3.02632 D77 -3.11607 -0.00045 0.00155 -0.02650 -0.02534 -3.14141 D78 -0.05122 -0.00002 -0.00368 -0.00201 -0.00569 -0.05691 Item Value Threshold Converged? Maximum Force 0.005210 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.261482 0.001800 NO RMS Displacement 0.058896 0.001200 NO Predicted change in Energy=-2.418197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.259110 -1.264162 -0.011070 2 6 0 -2.782876 -1.022278 0.306720 3 6 0 -2.190367 -0.000663 -0.679611 4 6 0 -2.943607 1.361934 -0.626974 5 6 0 -4.243498 1.291605 0.204956 6 6 0 -5.071990 0.037990 -0.079395 7 1 0 -0.141965 -0.800387 -0.690104 8 1 0 -4.344802 -1.810213 -0.972534 9 1 0 -2.228422 -1.980640 0.229679 10 6 0 -0.706799 0.089419 -0.423415 11 6 0 -2.135599 2.523001 -0.101366 12 1 0 -4.856683 2.185948 -0.021542 13 1 0 -5.558506 0.126819 -1.070644 14 6 0 -0.865015 2.410507 0.313876 15 6 0 -0.118942 1.167564 0.116739 16 1 0 -2.660730 3.475569 -0.093206 17 1 0 -0.323398 3.243375 0.757107 18 1 0 0.936317 1.183962 0.376940 19 1 0 -3.230934 1.637950 -1.680259 20 1 0 -2.330159 -0.418595 -1.717453 21 1 0 -2.645389 -0.681688 1.346368 22 1 0 -4.697842 -1.935182 0.749734 23 1 0 -5.900108 -0.012008 0.653439 24 1 0 -4.002142 1.354168 1.281393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529303 0.000000 3 C 2.514573 1.538704 0.000000 4 C 3.001044 2.565557 1.557822 0.000000 5 C 2.564928 2.738215 2.582200 1.544917 0.000000 6 C 1.536568 2.552116 2.943723 2.565674 1.529315 7 H 4.198459 2.831484 2.199004 3.539607 4.690430 8 H 1.109021 2.167244 2.828756 3.485006 3.319339 9 H 2.166794 1.109871 2.179121 3.523939 3.843010 10 C 3.823758 2.465575 1.508219 2.581480 3.787919 11 C 4.342817 3.626913 2.589642 1.509046 2.460367 12 H 3.501494 3.834207 3.510493 2.169194 1.107767 13 H 2.178521 3.304796 3.393158 2.925755 2.170973 14 C 5.012850 3.932206 2.925289 2.511026 3.560611 15 C 4.803189 3.453700 2.507933 2.927392 4.127364 16 H 5.002661 4.517243 3.556585 2.198268 2.713624 17 H 6.033061 4.944459 4.009179 3.510128 4.413781 18 H 5.756416 4.324907 3.506535 4.011649 5.183787 19 H 3.502227 3.350471 2.183834 1.126122 2.167781 20 H 2.710641 2.160245 1.127531 2.176176 3.206447 21 H 2.187695 1.102621 2.185276 2.856467 2.784000 22 H 1.105249 2.167199 3.474596 3.980406 3.303840 23 H 2.168487 3.295147 3.941995 3.502580 2.155203 24 H 2.931236 2.843254 2.993932 2.182297 1.104936 6 7 8 9 10 6 C 0.000000 7 H 5.037955 0.000000 8 H 2.177694 4.331668 0.000000 9 H 3.500896 2.567548 2.439965 0.000000 10 C 4.379028 1.087160 4.140675 2.650852 0.000000 11 C 3.846837 3.919962 4.941280 4.516746 2.840335 12 H 2.159497 5.620831 4.139530 4.932679 4.666740 13 H 1.107774 5.508488 2.287968 4.149902 4.894830 14 C 4.845837 3.441020 5.619452 4.598711 2.440508 15 C 5.084004 2.127054 5.283139 3.791286 1.341544 16 H 4.198966 4.998426 5.616832 5.482824 3.923377 17 H 5.789936 4.298762 6.685962 5.585484 3.389405 18 H 6.133616 2.497783 6.219033 4.477942 2.130358 19 H 2.917555 4.058032 3.692072 4.212730 3.216964 20 H 3.226350 2.447326 2.559353 2.498331 2.137267 21 H 2.905018 3.229310 3.088508 1.762990 2.735849 22 H 2.172751 4.910897 1.762516 2.523996 4.626414 23 H 1.106944 5.965137 2.880331 4.187644 5.304748 24 H 2.174545 4.840442 3.900116 3.920859 3.919853 11 12 13 14 15 11 C 0.000000 12 H 2.743040 0.000000 13 H 4.289228 2.415198 0.000000 14 C 1.341441 4.012024 5.400091 0.000000 15 C 2.439608 4.847929 5.664087 1.463009 0.000000 16 H 1.087756 2.547640 4.535043 2.127125 3.439716 17 H 2.130725 4.719652 6.360814 1.087875 2.181941 18 H 3.385036 5.892504 6.737639 2.180180 1.086989 19 H 2.115651 2.386358 2.841256 3.189200 3.624219 20 H 3.361931 4.005381 3.337373 3.778460 3.281713 21 H 3.553287 3.870960 3.870644 3.714490 3.363727 22 H 5.211991 4.195689 2.882077 5.810812 5.567229 23 H 4.600818 2.524945 1.763073 5.597860 5.924637 24 H 2.600418 1.766277 3.075830 3.448696 4.058385 16 17 18 19 20 16 H 0.000000 17 H 2.498012 0.000000 18 H 4.290832 2.443889 0.000000 19 H 2.494136 4.119698 4.669492 0.000000 20 H 4.232253 4.853923 4.198159 2.245475 0.000000 21 H 4.399476 4.598368 4.153198 3.857986 3.091211 22 H 5.842653 6.778883 6.450719 4.563327 3.740717 23 H 4.818116 6.458170 6.945754 3.910626 4.304761 24 H 2.861687 4.168589 5.023483 3.073545 3.864103 21 22 23 24 21 H 0.000000 22 H 2.477858 0.000000 23 H 3.394380 2.270091 0.000000 24 H 2.447389 3.403892 2.421371 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 -2.340205 0.842985 -0.133331 2 6 0 -0.928732 1.331661 -0.461521 3 6 0 0.076469 0.766651 0.557276 4 6 0 0.076473 -0.791114 0.570697 5 6 0 -1.089037 -1.393288 -0.245231 6 6 0 -2.422540 -0.685632 -0.000693 7 1 0 1.482591 2.456585 0.506657 8 1 0 -2.686495 1.319768 0.806184 9 1 0 -0.907441 2.440916 -0.431321 10 6 0 1.420490 1.394214 0.284336 11 6 0 1.349110 -1.437981 0.081639 12 1 0 -1.194977 -2.462090 0.026035 13 1 0 -2.812883 -0.956467 1.000028 14 6 0 2.409950 -0.742997 -0.355489 15 6 0 2.460445 0.712809 -0.219568 16 1 0 1.350164 -2.525073 0.119612 17 1 0 3.290096 -1.228187 -0.771911 18 1 0 3.393977 1.197574 -0.493550 19 1 0 -0.049473 -1.126695 1.638252 20 1 0 -0.255796 1.108497 1.579071 21 1 0 -0.635871 1.056248 -1.488240 22 1 0 -3.042970 1.185349 -0.914665 23 1 0 -3.166034 -1.073317 -0.723357 24 1 0 -0.839429 -1.376953 -1.321481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5221142 1.1446384 0.8620312 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 305.8437629218 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001486 -0.000264 -0.000886 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) = 0.168985012958E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0005 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 -0.001786859 -0.001275741 0.000346185 2 6 0.000836158 -0.004946237 -0.001669506 3 6 0.001999524 0.002827922 -0.004916409 4 6 0.000455185 0.002703737 -0.003374540 5 6 -0.000709832 0.001377637 -0.002335069 6 6 -0.001959987 -0.000767158 0.000018577 7 1 -0.000035369 -0.001018127 0.001862665 8 1 -0.000198916 0.000700068 0.000637676 9 1 -0.000323867 0.000874379 0.000798134 10 6 -0.000676097 0.002006890 0.001701928 11 6 0.002624699 -0.001902882 0.001276970 12 1 -0.000271765 0.000468363 0.001169777 13 1 0.001182449 -0.000227305 0.000167035 14 6 -0.000192050 -0.000226408 -0.001350043 15 6 -0.001218310 0.000045908 -0.001149659 16 1 -0.000637001 -0.000019292 0.002589041 17 1 0.000142997 0.000281754 -0.000809040 18 1 0.000638143 0.000116161 -0.000684233 19 1 0.001030185 -0.003279355 0.000873877 20 1 0.000181043 0.002515965 0.002073665 21 1 -0.000825190 0.001455520 0.001114840 22 1 0.000161064 -0.000607152 0.000642287 23 1 -0.000980004 0.000188281 -0.000061624 24 1 0.000563801 -0.001292927 0.001077466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004946237 RMS 0.001561571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879461 RMS 0.000823828 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -2.80D-03 DEPred=-2.42D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 5.0454D+00 1.6103D+00 Trust test= 1.16D+00 RLast= 5.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.00879 0.01492 0.01818 0.02185 Eigenvalues --- 0.02263 0.02344 0.02403 0.02535 0.03285 Eigenvalues --- 0.03645 0.04565 0.04609 0.05000 0.05449 Eigenvalues --- 0.05697 0.05989 0.06101 0.06363 0.06484 Eigenvalues --- 0.06834 0.06967 0.07852 0.08275 0.09247 Eigenvalues --- 0.09281 0.09400 0.09627 0.10194 0.11351 Eigenvalues --- 0.12770 0.13632 0.15957 0.15968 0.15990 Eigenvalues --- 0.16061 0.16394 0.18695 0.20127 0.21053 Eigenvalues --- 0.21936 0.27735 0.33573 0.33663 0.33702 Eigenvalues --- 0.33763 0.36054 0.36831 0.37213 0.37229 Eigenvalues --- 0.37230 0.37230 0.37248 0.37267 0.37403 Eigenvalues --- 0.37866 0.39254 0.40557 0.41351 0.44748 Eigenvalues --- 0.46403 0.50131 0.53907 0.55514 0.57065 Eigenvalues --- 0.67228 RFO step: Lambda=-1.23900091D-03 EMin= 4.00276403D-03 Quartic linear search produced a step of 0.55314. Iteration 1 RMS(Cart)= 0.04179244 RMS(Int)= 0.00108171 Iteration 2 RMS(Cart)= 0.00143927 RMS(Int)= 0.00039984 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00039984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88996 0.00180 0.00447 0.00249 0.00710 2.89707 R2 2.90369 0.00055 0.00308 0.00014 0.00353 2.90722 R3 2.09575 -0.00088 -0.00562 -0.00249 -0.00811 2.08764 R4 2.08862 0.00075 0.00339 0.00194 0.00533 2.09395 R5 2.90773 0.00388 -0.00338 0.00672 0.00318 2.91091 R6 2.09735 -0.00097 -0.00599 -0.00317 -0.00915 2.08820 R7 2.08365 0.00140 0.00111 0.00520 0.00631 2.08996 R8 2.94386 -0.00209 0.01758 -0.00437 0.01258 2.95643 R9 2.85012 -0.00032 -0.00638 0.00010 -0.00646 2.84366 R10 2.13072 -0.00286 0.00443 -0.00681 -0.00238 2.12834 R11 2.91947 0.00207 -0.00667 0.00295 -0.00380 2.91567 R12 2.85168 0.00083 -0.00444 0.00138 -0.00317 2.84851 R13 2.12806 -0.00188 0.00922 -0.00507 0.00415 2.13221 R14 2.88999 0.00183 0.00272 0.00308 0.00589 2.89588 R15 2.09338 0.00029 -0.00203 0.00078 -0.00125 2.09212 R16 2.08803 0.00110 -0.00219 0.00401 0.00182 2.08985 R17 2.09339 -0.00069 -0.00412 -0.00180 -0.00592 2.08747 R18 2.09182 0.00068 0.00249 0.00166 0.00415 2.09597 R19 2.05444 0.00036 -0.00286 0.00232 -0.00054 2.05390 R20 2.53515 -0.00162 0.00095 -0.00268 -0.00158 2.53357 R21 2.53496 -0.00142 0.00120 -0.00219 -0.00079 2.53417 R22 2.05556 0.00031 -0.00245 0.00203 -0.00041 2.05515 R23 2.76469 -0.00142 -0.00260 -0.00253 -0.00480 2.75989 R24 2.05579 -0.00004 -0.00062 0.00050 -0.00012 2.05567 R25 2.05411 0.00046 -0.00036 0.00209 0.00173 2.05584 A1 1.96695 -0.00067 -0.00977 0.00536 -0.00493 1.96201 A2 1.90987 0.00030 0.00787 -0.00123 0.00688 1.91676 A3 1.91364 0.00001 -0.00101 -0.00436 -0.00548 1.90816 A4 1.91541 -0.00013 0.00968 -0.00412 0.00573 1.92114 A5 1.91252 0.00059 -0.00543 0.00289 -0.00252 1.90999 A6 1.84125 -0.00004 -0.00049 0.00114 0.00063 1.84188 A7 1.92146 0.00166 -0.01198 0.02002 0.00720 1.92866 A8 1.90840 -0.00028 0.01535 -0.00112 0.01443 1.92283 A9 1.94459 -0.00097 -0.01115 -0.01232 -0.02366 1.92094 A10 1.91394 -0.00006 0.01348 -0.00058 0.01286 1.92680 A11 1.92976 -0.00084 -0.00112 -0.00853 -0.00993 1.91983 A12 1.84407 0.00044 -0.00288 0.00175 -0.00096 1.84311 A13 1.95292 -0.00061 -0.01255 0.00637 -0.00642 1.94650 A14 1.88551 0.00027 0.01088 -0.00239 0.00941 1.89492 A15 1.87149 0.00031 -0.00250 0.00307 0.00018 1.87167 A16 2.00164 0.00010 0.00287 0.00309 0.00502 2.00666 A17 1.87063 -0.00006 -0.00398 -0.00547 -0.00932 1.86131 A18 1.87596 0.00003 0.00559 -0.00507 0.00074 1.87670 A19 1.96623 -0.00006 -0.00830 0.00510 -0.00363 1.96260 A20 2.01070 -0.00098 0.00192 -0.00348 -0.00243 2.00828 A21 1.88195 -0.00055 -0.01163 -0.01146 -0.02307 1.85887 A22 1.87338 0.00058 0.01107 0.00337 0.01546 1.88883 A23 1.87564 0.00016 -0.00591 -0.00025 -0.00693 1.86871 A24 1.84815 0.00099 0.01393 0.00699 0.02105 1.86920 A25 1.97470 0.00167 -0.01098 0.01384 0.00206 1.97676 A26 1.89535 -0.00021 0.00411 0.00046 0.00471 1.90007 A27 1.91584 -0.00040 0.00309 -0.00204 0.00122 1.91706 A28 1.90065 -0.00023 0.00912 -0.00128 0.00824 1.90889 A29 1.92398 -0.00118 -0.00373 -0.01056 -0.01425 1.90973 A30 1.84875 0.00027 -0.00066 -0.00122 -0.00197 1.84678 A31 1.98210 -0.00069 -0.00805 0.00441 -0.00419 1.97791 A32 1.91780 0.00003 0.00971 -0.00406 0.00590 1.92370 A33 1.90504 0.00033 -0.00654 0.00168 -0.00483 1.90021 A34 1.91619 0.00022 0.00376 -0.00251 0.00137 1.91756 A35 1.89570 0.00019 0.00079 -0.00069 0.00018 1.89587 A36 1.84155 -0.00003 0.00089 0.00101 0.00186 1.84341 A37 2.00480 -0.00033 0.00771 -0.00451 0.00405 2.00885 A38 2.15008 0.00086 -0.00409 0.00881 0.00300 2.15308 A39 2.12807 -0.00053 -0.00364 -0.00414 -0.00693 2.12114 A40 2.15371 0.00086 -0.00441 0.00732 0.00133 2.15504 A41 2.00193 0.00003 0.00629 -0.00116 0.00590 2.00783 A42 2.12749 -0.00089 -0.00192 -0.00616 -0.00731 2.12018 A43 2.10896 -0.00020 0.00460 0.00048 0.00375 2.11271 A44 2.13351 -0.00004 -0.00075 -0.00138 -0.00182 2.13169 A45 2.03917 0.00025 -0.00302 0.00207 -0.00064 2.03854 A46 2.11013 -0.00034 0.00777 -0.00109 0.00533 2.11546 A47 2.13401 -0.00001 -0.00233 -0.00102 -0.00294 2.13108 A48 2.03756 0.00036 -0.00477 0.00313 -0.00122 2.03634 D1 -0.92708 0.00066 -0.02798 0.03185 0.00391 -0.92316 D2 -3.03083 -0.00012 -0.04691 0.02079 -0.02620 -3.05703 D3 1.22045 0.00008 -0.04645 0.02656 -0.01978 1.20067 D4 1.20920 0.00024 -0.01651 0.02935 0.01284 1.22204 D5 -0.89456 -0.00054 -0.03544 0.01829 -0.01727 -0.91183 D6 -2.92646 -0.00033 -0.03499 0.02406 -0.01085 -2.93732 D7 -3.06236 0.00036 -0.01327 0.02760 0.01438 -3.04798 D8 1.11707 -0.00042 -0.03220 0.01653 -0.01573 1.10134 D9 -0.91483 -0.00021 -0.03174 0.02231 -0.00932 -0.92415 D10 -0.01599 -0.00017 -0.00751 -0.00671 -0.01408 -0.03007 D11 2.13780 -0.00035 -0.00094 -0.00990 -0.01083 2.12697 D12 -2.13379 -0.00019 0.00190 -0.01000 -0.00807 -2.14186 D13 -2.14915 0.00001 -0.01795 -0.00584 -0.02366 -2.17281 D14 0.00464 -0.00017 -0.01139 -0.00903 -0.02041 -0.01576 D15 2.01623 -0.00001 -0.00855 -0.00914 -0.01764 1.99859 D16 2.11992 -0.00019 -0.01981 -0.00653 -0.02622 2.09370 D17 -2.00948 -0.00038 -0.01324 -0.00972 -0.02297 -2.03244 D18 0.00212 -0.00021 -0.01040 -0.00982 -0.02021 -0.01809 D19 1.02886 -0.00028 0.03393 -0.03129 0.00270 1.03155 D20 -3.03480 -0.00037 0.03701 -0.02454 0.01167 -3.02313 D21 -1.01757 -0.00005 0.04760 -0.03007 0.01737 -1.00019 D22 3.12928 0.00038 0.05397 -0.02046 0.03381 -3.12009 D23 -0.93438 0.00028 0.05705 -0.01372 0.04279 -0.89159 D24 1.08286 0.00061 0.06765 -0.01925 0.04849 1.13135 D25 -1.12733 0.00039 0.05775 -0.02364 0.03441 -1.09293 D26 1.09219 0.00029 0.06082 -0.01690 0.04338 1.13557 D27 3.10943 0.00062 0.07142 -0.02243 0.04908 -3.12468 D28 -0.17597 0.00020 -0.00429 0.00651 0.00230 -0.17367 D29 1.98120 0.00014 0.00551 0.01261 0.01849 1.99969 D30 -2.24274 0.00040 0.01618 0.01124 0.02740 -2.21534 D31 -2.33138 0.00025 -0.01108 0.00211 -0.00913 -2.34051 D32 -0.17421 0.00019 -0.00128 0.00820 0.00706 -0.16715 D33 1.88503 0.00045 0.00939 0.00683 0.01597 1.90100 D34 1.87097 0.00020 -0.01710 0.01043 -0.00659 1.86438 D35 -2.25504 0.00014 -0.00730 0.01652 0.00959 -2.24545 D36 -0.19580 0.00040 0.00338 0.01516 0.01851 -0.17729 D37 1.19545 -0.00036 -0.02521 -0.06136 -0.08627 1.10918 D38 -1.92335 -0.00055 -0.02409 -0.06902 -0.09284 -2.01619 D39 -2.89671 -0.00087 -0.03102 -0.05260 -0.08349 -2.98020 D40 0.26767 -0.00106 -0.02990 -0.06026 -0.09006 0.17761 D41 -0.81886 -0.00087 -0.03040 -0.06116 -0.09164 -0.91050 D42 2.34552 -0.00106 -0.02928 -0.06881 -0.09821 2.24731 D43 -0.76401 0.00016 -0.02966 0.01933 -0.01037 -0.77438 D44 -2.87634 -0.00049 -0.03704 0.01164 -0.02556 -2.90191 D45 1.39315 -0.00048 -0.04016 0.01395 -0.02651 1.36663 D46 -2.99559 0.00104 -0.03479 0.01758 -0.01657 -3.01216 D47 1.17526 0.00039 -0.04216 0.00989 -0.03176 1.14351 D48 -0.83843 0.00040 -0.04529 0.01220 -0.03271 -0.87114 D49 1.30645 -0.00045 -0.05327 0.00804 -0.04503 1.26142 D50 -0.80588 -0.00110 -0.06065 0.00035 -0.06022 -0.86610 D51 -2.81958 -0.00109 -0.06378 0.00266 -0.06118 -2.88075 D52 -0.01567 0.00099 0.03000 0.04927 0.07917 0.06350 D53 3.11422 0.00090 0.02437 0.04891 0.07311 -3.09585 D54 2.18982 0.00066 0.02934 0.05623 0.08521 2.27504 D55 -0.96347 0.00057 0.02371 0.05587 0.07915 -0.88432 D56 -2.09375 0.00157 0.03377 0.06078 0.09489 -1.99886 D57 1.03614 0.00148 0.02814 0.06042 0.08883 1.12497 D58 0.87583 -0.00010 0.03749 -0.01947 0.01810 0.89392 D59 -1.27884 0.00019 0.02770 -0.01543 0.01236 -1.26648 D60 2.99885 0.00000 0.02419 -0.01490 0.00930 3.00815 D61 2.98516 0.00057 0.04206 -0.01074 0.03134 3.01650 D62 0.83049 0.00086 0.03226 -0.00670 0.02561 0.85610 D63 -1.17500 0.00067 0.02875 -0.00617 0.02255 -1.15245 D64 -1.27685 0.00011 0.04444 -0.01884 0.02570 -1.25115 D65 2.85167 0.00039 0.03465 -0.01480 0.01996 2.87163 D66 0.84618 0.00021 0.03114 -0.01426 0.01690 0.86308 D67 -0.15788 0.00114 0.03140 0.05846 0.09010 -0.06777 D68 3.04402 0.00093 0.02000 0.03747 0.05757 3.10159 D69 3.00808 0.00094 0.03247 0.05026 0.08297 3.09105 D70 -0.07321 0.00072 0.02107 0.02927 0.05044 -0.02277 D71 0.14155 -0.00111 -0.03092 -0.05763 -0.08875 0.05280 D72 -3.06162 -0.00087 -0.01727 -0.03433 -0.05164 -3.11326 D73 -2.98752 -0.00102 -0.02490 -0.05729 -0.08241 -3.06993 D74 0.09250 -0.00078 -0.01125 -0.03398 -0.04529 0.04720 D75 -0.05818 0.00004 -0.00099 0.00260 0.00164 -0.05654 D76 3.02632 0.00023 0.00987 0.02234 0.03240 3.05872 D77 -3.14141 -0.00018 -0.01402 -0.01938 -0.03352 3.10825 D78 -0.05691 0.00001 -0.00315 0.00037 -0.00276 -0.05967 Item Value Threshold Converged? Maximum Force 0.003879 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.203185 0.001800 NO RMS Displacement 0.041827 0.001200 NO Predicted change in Energy=-1.126954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.270393 -1.271990 -0.033491 2 6 0 -2.795904 -1.027813 0.307890 3 6 0 -2.181661 0.002183 -0.658857 4 6 0 -2.940484 1.369019 -0.599399 5 6 0 -4.248999 1.281574 0.213440 6 6 0 -5.079279 0.034472 -0.108619 7 1 0 -0.147906 -0.829751 -0.588468 8 1 0 -4.347734 -1.821301 -0.988845 9 1 0 -2.232966 -1.977823 0.267059 10 6 0 -0.702512 0.084685 -0.394771 11 6 0 -2.132356 2.525533 -0.068771 12 1 0 -4.854524 2.187042 0.015586 13 1 0 -5.543205 0.139489 -1.105600 14 6 0 -0.836322 2.431887 0.262698 15 6 0 -0.095940 1.188752 0.064140 16 1 0 -2.673282 3.465340 0.014315 17 1 0 -0.280406 3.274423 0.668190 18 1 0 0.969487 1.214653 0.282606 19 1 0 -3.226336 1.623414 -1.660847 20 1 0 -2.318019 -0.397366 -1.703009 21 1 0 -2.701938 -0.670946 1.350466 22 1 0 -4.717884 -1.939325 0.729551 23 1 0 -5.923149 -0.024255 0.608758 24 1 0 -4.020852 1.302097 1.295356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533062 0.000000 3 C 2.525352 1.540385 0.000000 4 C 3.010621 2.566881 1.564477 0.000000 5 C 2.565564 2.730141 2.582950 1.542908 0.000000 6 C 1.538435 2.552592 2.949575 2.568331 1.532432 7 H 4.183118 2.802603 2.198461 3.554322 4.681850 8 H 1.104729 2.172400 2.850589 3.508585 3.329124 9 H 2.177071 1.105028 2.186407 3.528836 3.832875 10 C 3.834170 2.472584 1.504802 2.588417 3.792101 11 C 4.358168 3.634342 2.591897 1.507369 2.471286 12 H 3.508350 3.828662 3.517482 2.170465 1.107105 13 H 2.182142 3.302758 3.393879 2.922694 2.172370 14 C 5.059573 3.976372 2.926203 2.510059 3.601668 15 C 4.846735 3.501768 2.506173 2.926467 4.156778 16 H 4.999534 4.504403 3.562065 2.200591 2.700253 17 H 6.089518 4.996677 4.010409 3.509040 4.464077 18 H 5.808584 4.382632 3.505163 4.011188 5.219373 19 H 3.481624 3.330195 2.173412 1.128317 2.162324 20 H 2.713673 2.160914 1.126271 2.173830 3.196920 21 H 2.176383 1.105961 2.182010 2.832019 2.738350 22 H 1.108069 2.168561 3.482751 3.983767 3.295514 23 H 2.168163 3.298077 3.950479 3.506729 2.159686 24 H 2.907581 2.811417 2.981837 2.182148 1.105901 6 7 8 9 10 6 C 0.000000 7 H 5.029471 0.000000 8 H 2.180332 4.333824 0.000000 9 H 3.505989 2.529323 2.464556 0.000000 10 C 4.386398 1.086877 4.156122 2.652216 0.000000 11 C 3.858928 3.932692 4.964817 4.516982 2.847537 12 H 2.167833 5.623005 4.163236 4.927668 4.671991 13 H 1.104640 5.506007 2.299453 4.162318 4.892912 14 C 4.887552 3.440449 5.655616 4.625601 2.441214 15 C 5.118190 2.122016 5.314786 3.825605 1.340706 16 H 4.192229 5.018833 5.635485 5.466789 3.934477 17 H 5.842080 4.294298 6.727208 5.617783 3.388582 18 H 6.175228 2.487353 6.253514 4.521930 2.128673 19 H 2.892671 4.079798 3.684451 4.203869 3.215637 20 H 3.217626 2.477610 2.580187 2.527102 2.133945 21 H 2.877202 3.210571 3.082911 1.761145 2.759444 22 H 2.174628 4.883956 1.761767 2.527884 4.635075 23 H 1.109142 5.952782 2.874655 4.189348 5.317329 24 H 2.167553 4.805548 3.883303 3.874507 3.917908 11 12 13 14 15 11 C 0.000000 12 H 2.744429 0.000000 13 H 4.289769 2.433889 0.000000 14 C 1.341024 4.033233 5.411292 0.000000 15 C 2.439599 4.862414 5.669387 1.460471 0.000000 16 H 1.087539 2.528213 4.533426 2.122296 3.439190 17 H 2.129241 4.746667 6.377398 1.087811 2.179204 18 H 3.385750 5.910664 6.745239 2.177843 1.087903 19 H 2.131975 2.403976 2.806816 3.172668 3.600541 20 H 3.353885 4.008316 3.323693 3.750214 3.252110 21 H 3.543464 3.818852 3.842117 3.780389 3.450266 22 H 5.220846 4.189907 2.893165 5.864467 5.620498 23 H 4.618504 2.526588 1.763574 5.659347 5.976986 24 H 2.631360 1.765205 3.071451 3.533277 4.115055 16 17 18 19 20 16 H 0.000000 17 H 2.487943 0.000000 18 H 4.290377 2.439992 0.000000 19 H 2.550436 4.102286 4.642093 0.000000 20 H 4.242159 4.822498 4.165209 2.215935 0.000000 21 H 4.346835 4.679237 4.263234 3.821921 3.089652 22 H 5.822573 6.846762 6.518705 4.542226 3.748911 23 H 4.805442 6.536464 7.010685 3.890851 4.298889 24 H 2.852478 4.274851 5.092818 3.077927 3.844218 21 22 23 24 21 H 0.000000 22 H 2.461373 0.000000 23 H 3.368166 2.265998 0.000000 24 H 2.373914 3.363451 2.418545 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 -2.358924 0.840081 -0.109311 2 6 0 -0.949652 1.327317 -0.465451 3 6 0 0.082515 0.768894 0.532337 4 6 0 0.083201 -0.795551 0.542282 5 6 0 -1.098972 -1.390291 -0.251014 6 6 0 -2.432006 -0.689971 0.033450 7 1 0 1.456745 2.479245 0.392975 8 1 0 -2.698159 1.324585 0.823749 9 1 0 -0.919073 2.431892 -0.473465 10 6 0 1.416956 1.402996 0.246665 11 6 0 1.353949 -1.436770 0.046098 12 1 0 -1.189629 -2.466054 -0.005664 13 1 0 -2.791660 -0.962605 1.041690 14 6 0 2.443126 -0.740711 -0.311030 15 6 0 2.485676 0.712937 -0.176597 16 1 0 1.337873 -2.523627 0.011102 17 1 0 3.340294 -1.224613 -0.690850 18 1 0 3.430736 1.197701 -0.411966 19 1 0 -0.048579 -1.109341 1.618047 20 1 0 -0.236042 1.097921 1.561292 21 1 0 -0.688887 1.015057 -1.493869 22 1 0 -3.070257 1.171787 -0.891483 23 1 0 -3.194543 -1.080054 -0.671227 24 1 0 -0.884034 -1.345476 -1.334900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5465568 1.1321771 0.8522900 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 305.5524885525 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000552 -0.000747 -0.001033 Ang= 0.16 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) = 0.155502083926E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0004 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 -0.000221528 -0.000402888 0.002092793 2 6 -0.001586317 -0.001307904 0.000582812 3 6 -0.002036228 0.002338997 -0.002739047 4 6 0.000718382 -0.001820515 -0.004455969 5 6 -0.001346421 0.000155370 -0.000065268 6 6 -0.000858407 -0.000349025 0.001432084 7 1 -0.000065732 -0.001151679 0.000497591 8 1 -0.000065856 0.000254963 -0.000812355 9 1 -0.000188830 -0.000353739 -0.000480654 10 6 -0.000053058 0.002180930 0.001073162 11 6 0.001580953 -0.001560047 -0.000523509 12 1 -0.000492655 -0.000013186 0.000571214 13 1 0.000851126 -0.000353965 -0.000885884 14 6 -0.000892913 0.000403473 -0.000503828 15 6 0.000643096 -0.000376948 -0.000465254 16 1 -0.000851878 0.000098135 0.001270621 17 1 0.000079282 0.000368477 -0.000364706 18 1 0.000353214 -0.000100971 -0.000236448 19 1 0.002053785 -0.000704643 0.002333666 20 1 0.000692180 0.001783547 0.001588726 21 1 0.000391572 0.000650983 0.000521105 22 1 0.000626463 0.000048157 -0.000400079 23 1 -0.000231490 0.000600582 -0.000915766 24 1 0.000901261 -0.000388101 0.000884991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004455969 RMS 0.001156410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003728456 RMS 0.000602335 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.35D-03 DEPred=-1.13D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D+00 1.2502D+00 Trust test= 1.20D+00 RLast= 4.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00397 0.00683 0.01492 0.01815 0.02176 Eigenvalues --- 0.02260 0.02328 0.02412 0.02518 0.03104 Eigenvalues --- 0.03632 0.04568 0.04689 0.05038 0.05470 Eigenvalues --- 0.05705 0.06098 0.06144 0.06342 0.06483 Eigenvalues --- 0.06841 0.06995 0.07865 0.08311 0.09240 Eigenvalues --- 0.09312 0.09365 0.09645 0.10231 0.11325 Eigenvalues --- 0.12740 0.13645 0.15958 0.15997 0.16007 Eigenvalues --- 0.16098 0.16502 0.18659 0.20183 0.21146 Eigenvalues --- 0.22007 0.27856 0.33579 0.33673 0.33699 Eigenvalues --- 0.33761 0.36221 0.36911 0.37204 0.37229 Eigenvalues --- 0.37230 0.37230 0.37244 0.37279 0.37544 Eigenvalues --- 0.37773 0.38578 0.40638 0.41456 0.44762 Eigenvalues --- 0.46193 0.50477 0.53835 0.54746 0.57126 Eigenvalues --- 0.67152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.34777218D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42954 -0.42954 Iteration 1 RMS(Cart)= 0.02730829 RMS(Int)= 0.00045885 Iteration 2 RMS(Cart)= 0.00056554 RMS(Int)= 0.00022465 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 -0.00053 0.00305 -0.00206 0.00106 2.89813 R2 2.90722 -0.00026 0.00152 -0.00075 0.00092 2.90814 R3 2.08764 0.00058 -0.00348 0.00274 -0.00074 2.08689 R4 2.09395 -0.00056 0.00229 -0.00272 -0.00043 2.09352 R5 2.91091 0.00188 0.00136 0.00316 0.00446 2.91537 R6 2.08820 0.00023 -0.00393 0.00129 -0.00264 2.08556 R7 2.08996 0.00073 0.00271 0.00162 0.00433 2.09429 R8 2.95643 -0.00373 0.00540 -0.01006 -0.00496 2.95147 R9 2.84366 0.00068 -0.00277 0.00264 -0.00022 2.84344 R10 2.12834 -0.00219 -0.00102 -0.00494 -0.00596 2.12238 R11 2.91567 0.00194 -0.00163 0.00375 0.00207 2.91774 R12 2.84851 -0.00035 -0.00136 0.00007 -0.00133 2.84718 R13 2.13221 -0.00287 0.00178 -0.00748 -0.00569 2.12652 R14 2.89588 0.00010 0.00253 -0.00061 0.00196 2.89784 R15 2.09212 0.00016 -0.00054 0.00020 -0.00034 2.09178 R16 2.08985 0.00104 0.00078 0.00288 0.00366 2.09351 R17 2.08747 0.00041 -0.00254 0.00200 -0.00055 2.08692 R18 2.09597 -0.00045 0.00178 -0.00226 -0.00048 2.09550 R19 2.05390 0.00085 -0.00023 0.00296 0.00273 2.05663 R20 2.53357 -0.00042 -0.00068 -0.00011 -0.00073 2.53284 R21 2.53417 -0.00069 -0.00034 -0.00083 -0.00107 2.53310 R22 2.05515 0.00061 -0.00018 0.00225 0.00208 2.05723 R23 2.75989 0.00012 -0.00206 0.00178 -0.00012 2.75977 R24 2.05567 0.00019 -0.00005 0.00053 0.00048 2.05614 R25 2.05584 0.00030 0.00074 0.00045 0.00120 2.05703 A1 1.96201 -0.00019 -0.00212 -0.00293 -0.00512 1.95689 A2 1.91676 0.00006 0.00296 -0.00301 -0.00002 1.91673 A3 1.90816 -0.00010 -0.00235 0.00182 -0.00055 1.90761 A4 1.92114 -0.00033 0.00246 -0.00566 -0.00318 1.91796 A5 1.90999 0.00050 -0.00108 0.00766 0.00656 1.91656 A6 1.84188 0.00008 0.00027 0.00257 0.00285 1.84473 A7 1.92866 0.00044 0.00309 -0.00301 -0.00010 1.92856 A8 1.92283 -0.00040 0.00620 -0.00306 0.00314 1.92597 A9 1.92094 0.00021 -0.01016 0.00640 -0.00384 1.91709 A10 1.92680 -0.00011 0.00552 -0.00126 0.00416 1.93096 A11 1.91983 -0.00043 -0.00426 -0.00234 -0.00660 1.91323 A12 1.84311 0.00027 -0.00041 0.00360 0.00326 1.84637 A13 1.94650 0.00014 -0.00276 -0.00144 -0.00414 1.94236 A14 1.89492 -0.00006 0.00404 -0.00070 0.00376 1.89869 A15 1.87167 0.00033 0.00008 0.00461 0.00452 1.87619 A16 2.00666 -0.00001 0.00216 0.00031 0.00180 2.00847 A17 1.86131 -0.00029 -0.00400 0.00084 -0.00300 1.85831 A18 1.87670 -0.00009 0.00032 -0.00328 -0.00281 1.87389 A19 1.96260 -0.00003 -0.00156 -0.00348 -0.00503 1.95757 A20 2.00828 -0.00004 -0.00104 -0.00111 -0.00278 2.00550 A21 1.85887 -0.00015 -0.00991 0.00350 -0.00628 1.85259 A22 1.88883 -0.00004 0.00664 -0.00056 0.00656 1.89539 A23 1.86871 0.00053 -0.00298 0.00820 0.00492 1.87363 A24 1.86920 -0.00024 0.00904 -0.00584 0.00326 1.87246 A25 1.97676 0.00024 0.00088 -0.00460 -0.00399 1.97276 A26 1.90007 0.00013 0.00203 0.00336 0.00540 1.90546 A27 1.91706 -0.00022 0.00052 -0.00208 -0.00146 1.91560 A28 1.90889 -0.00026 0.00354 -0.00128 0.00240 1.91129 A29 1.90973 0.00001 -0.00612 0.00339 -0.00274 1.90699 A30 1.84678 0.00009 -0.00085 0.00163 0.00076 1.84754 A31 1.97791 -0.00041 -0.00180 -0.00431 -0.00622 1.97169 A32 1.92370 -0.00023 0.00254 -0.00553 -0.00294 1.92076 A33 1.90021 0.00049 -0.00208 0.00824 0.00615 1.90636 A34 1.91756 0.00017 0.00059 -0.00141 -0.00085 1.91671 A35 1.89587 0.00002 0.00008 0.00210 0.00223 1.89811 A36 1.84341 0.00000 0.00080 0.00158 0.00237 1.84578 A37 2.00885 -0.00082 0.00174 -0.00590 -0.00365 2.00519 A38 2.15308 0.00075 0.00129 0.00404 0.00428 2.15736 A39 2.12114 0.00007 -0.00298 0.00192 -0.00055 2.12059 A40 2.15504 0.00083 0.00057 0.00347 0.00309 2.15813 A41 2.00783 -0.00064 0.00253 -0.00403 -0.00103 2.00680 A42 2.12018 -0.00019 -0.00314 0.00061 -0.00206 2.11812 A43 2.11271 -0.00041 0.00161 -0.00121 -0.00048 2.11223 A44 2.13169 0.00004 -0.00078 -0.00041 -0.00098 2.13072 A45 2.03854 0.00038 -0.00027 0.00175 0.00170 2.04024 A46 2.11546 -0.00108 0.00229 -0.00430 -0.00293 2.11253 A47 2.13108 0.00034 -0.00126 0.00108 0.00007 2.13115 A48 2.03634 0.00074 -0.00053 0.00344 0.00316 2.03950 D1 -0.92316 0.00025 0.00168 -0.00406 -0.00239 -0.92556 D2 -3.05703 0.00036 -0.01125 0.00161 -0.00972 -3.06675 D3 1.20067 0.00014 -0.00850 -0.00473 -0.01326 1.18741 D4 1.22204 -0.00026 0.00552 -0.01556 -0.01002 1.21201 D5 -0.91183 -0.00015 -0.00742 -0.00989 -0.01735 -0.92918 D6 -2.93732 -0.00037 -0.00466 -0.01623 -0.02089 -2.95821 D7 -3.04798 -0.00018 0.00618 -0.01312 -0.00693 -3.05491 D8 1.10134 -0.00007 -0.00676 -0.00745 -0.01425 1.08709 D9 -0.92415 -0.00029 -0.00400 -0.01379 -0.01779 -0.94194 D10 -0.03007 -0.00010 -0.00605 -0.00637 -0.01236 -0.04243 D11 2.12697 -0.00035 -0.00465 -0.01558 -0.02017 2.10680 D12 -2.14186 -0.00020 -0.00346 -0.01204 -0.01544 -2.15730 D13 -2.17281 0.00019 -0.01016 0.00367 -0.00650 -2.17930 D14 -0.01576 -0.00006 -0.00877 -0.00554 -0.01431 -0.03007 D15 1.99859 0.00009 -0.00758 -0.00201 -0.00958 1.98901 D16 2.09370 -0.00001 -0.01126 -0.00063 -0.01189 2.08180 D17 -2.03244 -0.00026 -0.00987 -0.00984 -0.01970 -2.05215 D18 -0.01809 -0.00011 -0.00868 -0.00630 -0.01498 -0.03307 D19 1.03155 0.00006 0.00116 0.00846 0.00971 1.04126 D20 -3.02313 0.00011 0.00501 0.00727 0.01188 -3.01125 D21 -1.00019 0.00014 0.00746 0.00549 0.01290 -0.98730 D22 -3.12009 -0.00022 0.01452 0.00171 0.01644 -3.10365 D23 -0.89159 -0.00017 0.01838 0.00053 0.01861 -0.87298 D24 1.13135 -0.00014 0.02083 -0.00125 0.01963 1.15098 D25 -1.09293 -0.00021 0.01478 0.00397 0.01893 -1.07400 D26 1.13557 -0.00017 0.01864 0.00279 0.02110 1.15667 D27 -3.12468 -0.00013 0.02108 0.00101 0.02211 -3.10256 D28 -0.17367 0.00019 0.00099 0.00097 0.00196 -0.17171 D29 1.99969 0.00008 0.00794 -0.00367 0.00443 2.00412 D30 -2.21534 -0.00035 0.01177 -0.00921 0.00255 -2.21280 D31 -2.34051 0.00016 -0.00392 0.00288 -0.00114 -2.34165 D32 -0.16715 0.00005 0.00303 -0.00176 0.00133 -0.16582 D33 1.90100 -0.00038 0.00686 -0.00730 -0.00055 1.90045 D34 1.86438 0.00048 -0.00283 0.00623 0.00341 1.86778 D35 -2.24545 0.00037 0.00412 0.00159 0.00587 -2.23957 D36 -0.17729 -0.00006 0.00795 -0.00396 0.00399 -0.17330 D37 1.10918 -0.00029 -0.03706 -0.00768 -0.04469 1.06449 D38 -2.01619 -0.00045 -0.03988 -0.01132 -0.05115 -2.06735 D39 -2.98020 -0.00016 -0.03586 -0.00995 -0.04578 -3.02599 D40 0.17761 -0.00032 -0.03868 -0.01358 -0.05225 0.12536 D41 -0.91050 -0.00059 -0.03936 -0.01100 -0.05044 -0.96094 D42 2.24731 -0.00075 -0.04219 -0.01464 -0.05691 2.19040 D43 -0.77438 -0.00013 -0.00446 -0.01215 -0.01670 -0.79108 D44 -2.90191 -0.00005 -0.01098 -0.00985 -0.02096 -2.92287 D45 1.36663 -0.00011 -0.01139 -0.01254 -0.02410 1.34253 D46 -3.01216 -0.00003 -0.00712 -0.00767 -0.01444 -3.02659 D47 1.14351 0.00006 -0.01364 -0.00536 -0.01870 1.12480 D48 -0.87114 0.00000 -0.01405 -0.00806 -0.02184 -0.89299 D49 1.26142 0.00001 -0.01934 -0.00477 -0.02407 1.23735 D50 -0.86610 0.00009 -0.02587 -0.00247 -0.02833 -0.89444 D51 -2.88075 0.00003 -0.02628 -0.00516 -0.03148 -2.91223 D52 0.06350 0.00039 0.03401 0.01617 0.05012 0.11362 D53 -3.09585 0.00047 0.03140 0.01939 0.05073 -3.04512 D54 2.27504 0.00029 0.03660 0.01020 0.04670 2.32174 D55 -0.88432 0.00037 0.03400 0.01342 0.04731 -0.83701 D56 -1.99886 0.00077 0.04076 0.01650 0.05741 -1.94145 D57 1.12497 0.00084 0.03816 0.01972 0.05802 1.18299 D58 0.89392 0.00005 0.00777 0.01540 0.02324 0.91717 D59 -1.26648 0.00052 0.00531 0.02682 0.03217 -1.23431 D60 3.00815 0.00043 0.00400 0.02454 0.02856 3.03671 D61 3.01650 0.00019 0.01346 0.01567 0.02918 3.04569 D62 0.85610 0.00066 0.01100 0.02710 0.03811 0.89421 D63 -1.15245 0.00057 0.00969 0.02481 0.03450 -1.11796 D64 -1.25115 0.00016 0.01104 0.01879 0.02990 -1.22125 D65 2.87163 0.00062 0.00857 0.03022 0.03883 2.91046 D66 0.86308 0.00053 0.00726 0.02793 0.03521 0.89829 D67 -0.06777 0.00041 0.03870 0.01659 0.05528 -0.01249 D68 3.10159 0.00038 0.02473 0.00669 0.03144 3.13303 D69 3.09105 0.00024 0.03564 0.01280 0.04842 3.13948 D70 -0.02277 0.00021 0.02167 0.00290 0.02459 0.00182 D71 0.05280 -0.00038 -0.03812 -0.01506 -0.05318 -0.00038 D72 -3.11326 -0.00034 -0.02218 -0.00858 -0.03077 3.13916 D73 -3.06993 -0.00046 -0.03540 -0.01843 -0.05384 -3.12377 D74 0.04720 -0.00041 -0.01946 -0.01195 -0.03143 0.01578 D75 -0.05654 0.00006 0.00070 -0.00161 -0.00090 -0.05744 D76 3.05872 0.00008 0.01392 0.00774 0.02169 3.08042 D77 3.10825 0.00002 -0.01440 -0.00773 -0.02216 3.08610 D78 -0.05967 0.00004 -0.00118 0.00162 0.00043 -0.05923 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.122473 0.001800 NO RMS Displacement 0.027312 0.001200 NO Predicted change in Energy=-3.356134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.276356 -1.275393 -0.042107 2 6 0 -2.806579 -1.025605 0.317565 3 6 0 -2.182277 0.005033 -0.645813 4 6 0 -2.940173 1.369340 -0.585485 5 6 0 -4.250897 1.272114 0.224759 6 6 0 -5.082725 0.032637 -0.126370 7 1 0 -0.159851 -0.845655 -0.531675 8 1 0 -4.339991 -1.818486 -1.001566 9 1 0 -2.239713 -1.972261 0.295028 10 6 0 -0.703654 0.084545 -0.378555 11 6 0 -2.129968 2.522229 -0.052149 12 1 0 -4.854301 2.183673 0.050853 13 1 0 -5.515875 0.146060 -1.135878 14 6 0 -0.821570 2.443660 0.228486 15 6 0 -0.082311 1.200123 0.028724 16 1 0 -2.682778 3.450830 0.079125 17 1 0 -0.260492 3.293841 0.610931 18 1 0 0.988477 1.228080 0.222478 19 1 0 -3.219310 1.619424 -1.646545 20 1 0 -2.313569 -0.386310 -1.690325 21 1 0 -2.732066 -0.654226 1.359078 22 1 0 -4.729016 -1.947518 0.713314 23 1 0 -5.946171 -0.025374 0.566979 24 1 0 -4.021399 1.263232 1.308528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533624 0.000000 3 C 2.527671 1.542746 0.000000 4 C 3.012517 2.563027 1.561851 0.000000 5 C 2.561574 2.715544 2.577321 1.544004 0.000000 6 C 1.538920 2.549077 2.946724 2.566727 1.533470 7 H 4.167729 2.785456 2.197022 3.555178 4.668383 8 H 1.104337 2.172583 2.847369 3.506401 3.326202 9 H 2.178807 1.103632 2.190473 3.525938 3.817823 10 C 3.837555 2.477763 1.504684 2.587573 3.789095 11 C 4.362227 3.630650 2.586784 1.506663 2.477460 12 H 3.508248 3.816251 3.517318 2.175305 1.106924 13 H 2.180200 3.290225 3.372377 2.904064 2.172441 14 C 5.083318 3.997999 2.926230 2.511014 3.623923 15 C 4.870648 3.529721 2.508605 2.928013 4.173814 16 H 4.989126 4.484490 3.556621 2.200127 2.688310 17 H 6.118131 5.022573 4.011100 3.509388 4.489971 18 H 5.835740 4.414815 3.507628 4.013359 5.239560 19 H 3.474411 3.320280 2.164061 1.125304 2.164850 20 H 2.712863 2.164113 1.123117 2.166935 3.189226 21 H 2.175776 1.108253 2.180936 2.814152 2.702649 22 H 1.107842 2.168480 3.485048 3.986023 3.291400 23 H 2.172974 3.304498 3.954578 3.508479 2.162069 24 H 2.886838 2.774269 2.963930 2.183482 1.107837 6 7 8 9 10 6 C 0.000000 7 H 5.017007 0.000000 8 H 2.178137 4.317495 0.000000 9 H 3.504271 2.505694 2.473049 0.000000 10 C 4.386633 1.088320 4.151218 2.653986 0.000000 11 C 3.862946 3.931152 4.962601 4.509215 2.843100 12 H 2.170378 5.617298 4.170058 4.916043 4.671038 13 H 1.104350 5.480470 2.293510 4.155480 4.871836 14 C 4.908808 3.440249 5.661996 4.638525 2.438816 15 C 5.137238 2.122562 5.319900 3.845689 1.340320 16 H 4.181628 5.019764 5.628494 5.445442 3.931702 17 H 5.867963 4.295476 6.736345 5.634620 3.387486 18 H 6.197602 2.487526 6.258788 4.546280 2.128902 19 H 2.881170 4.084096 3.673030 4.198752 3.208143 20 H 3.207756 2.488367 2.575249 2.542110 2.129383 21 H 2.864251 3.198107 3.084406 1.764038 2.771210 22 H 2.179723 4.862239 1.763179 2.524323 4.639504 23 H 1.108890 5.946545 2.873221 4.195493 5.328236 24 H 2.167881 4.769204 3.864585 3.830144 3.904226 11 12 13 14 15 11 C 0.000000 12 H 2.747220 0.000000 13 H 4.276098 2.449056 0.000000 14 C 1.340460 4.045005 5.401569 0.000000 15 C 2.438730 4.872345 5.656055 1.460408 0.000000 16 H 1.088637 2.514358 4.519311 2.121508 3.439571 17 H 2.128379 4.759121 6.370158 1.088063 2.180452 18 H 3.387468 5.922893 6.732198 2.180353 1.088535 19 H 2.131625 2.423372 2.775930 3.153453 3.580936 20 H 3.343191 4.011463 3.293265 3.730499 3.232709 21 H 3.527599 3.777434 3.822938 3.811184 3.497093 22 H 5.226818 4.185845 2.902021 5.897935 5.654041 23 H 4.630012 2.517629 1.764728 5.698442 6.014683 24 H 2.648401 1.767112 3.075167 3.577541 4.142257 16 17 18 19 20 16 H 0.000000 17 H 2.484941 0.000000 18 H 4.294098 2.445034 0.000000 19 H 2.572908 4.080990 4.620809 0.000000 20 H 4.241569 4.801501 4.143498 2.201193 0.000000 21 H 4.300255 4.717588 4.321734 3.800087 3.089625 22 H 5.807878 6.888399 6.558588 4.535551 3.748231 23 H 4.792883 6.583773 7.055436 3.878249 4.292027 24 H 2.844103 4.330639 5.126363 3.082641 3.825021 21 22 23 24 21 H 0.000000 22 H 2.465244 0.000000 23 H 3.369473 2.279807 0.000000 24 H 2.311185 3.341245 2.432108 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 -2.367642 0.838641 -0.095810 2 6 0 -0.961138 1.318949 -0.474036 3 6 0 0.083371 0.766232 0.517715 4 6 0 0.085101 -0.795587 0.527576 5 6 0 -1.105383 -1.384293 -0.259901 6 6 0 -2.435991 -0.691130 0.057178 7 1 0 1.436731 2.486653 0.329366 8 1 0 -2.689780 1.324799 0.841973 9 1 0 -0.926486 2.421707 -0.500991 10 6 0 1.414539 1.403600 0.224750 11 6 0 1.355135 -1.431880 0.025402 12 1 0 -1.189508 -2.465356 -0.037399 13 1 0 -2.761691 -0.955317 1.078801 14 6 0 2.460706 -0.739897 -0.283958 15 6 0 2.501111 0.713727 -0.149275 16 1 0 1.324243 -2.516934 -0.057278 17 1 0 3.365449 -1.226327 -0.642716 18 1 0 3.450704 1.201140 -0.362843 19 1 0 -0.039681 -1.101862 1.603185 20 1 0 -0.224257 1.090883 1.547937 21 1 0 -0.712835 0.984255 -1.500948 22 1 0 -3.088278 1.171249 -0.868706 23 1 0 -3.216904 -1.091382 -0.620767 24 1 0 -0.906568 -1.313676 -1.347462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5685543 1.1256293 0.8486591 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 305.5415445649 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000554 -0.000456 Ang= 0.09 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) = 0.151188835330E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0004 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 0.000242516 -0.000038914 0.002006184 2 6 -0.001201760 -0.000029790 0.000839520 3 6 -0.001560807 0.000421155 -0.000119507 4 6 0.000061072 -0.001639264 -0.002246301 5 6 -0.001297752 0.000346798 0.000515292 6 6 -0.000352153 0.000001235 0.001389405 7 1 -0.000101539 -0.000425196 0.000045145 8 1 -0.000085432 -0.000185694 -0.000799728 9 1 -0.000036436 -0.000539834 -0.000656271 10 6 0.000397790 0.000875116 0.000208727 11 6 0.000094158 -0.000176142 -0.000740227 12 1 -0.000199976 -0.000224429 0.000308872 13 1 0.000471365 -0.000182324 -0.000873595 14 6 -0.000289891 0.000265300 -0.000081985 15 6 0.000712399 -0.000240663 0.000042289 16 1 -0.000410308 -0.000016395 0.000413843 17 1 0.000069115 0.000117617 -0.000189205 18 1 -0.000109860 -0.000024755 -0.000111712 19 1 0.001234918 0.000547182 0.001317737 20 1 0.000616676 0.000610625 0.000347353 21 1 0.000652577 -0.000227241 -0.000177970 22 1 0.000370230 0.000370078 -0.000502861 23 1 0.000095985 0.000376367 -0.000945424 24 1 0.000627113 0.000019166 0.000010418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246301 RMS 0.000678425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427231 RMS 0.000308110 Search for a local minimum. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -4.31D-04 DEPred=-3.36D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D+00 7.8470D-01 Trust test= 1.29D+00 RLast= 2.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00418 0.00574 0.01494 0.01816 0.02176 Eigenvalues --- 0.02229 0.02322 0.02410 0.02509 0.02858 Eigenvalues --- 0.03646 0.04549 0.04601 0.05068 0.05494 Eigenvalues --- 0.05715 0.06065 0.06110 0.06327 0.06493 Eigenvalues --- 0.06860 0.07002 0.07856 0.08314 0.09197 Eigenvalues --- 0.09296 0.09309 0.09621 0.10178 0.11294 Eigenvalues --- 0.12708 0.13640 0.15938 0.16000 0.16006 Eigenvalues --- 0.16071 0.16535 0.18818 0.20179 0.21125 Eigenvalues --- 0.22002 0.27693 0.33347 0.33655 0.33705 Eigenvalues --- 0.33787 0.35088 0.36942 0.37144 0.37223 Eigenvalues --- 0.37230 0.37230 0.37231 0.37254 0.37405 Eigenvalues --- 0.37803 0.38679 0.40637 0.41450 0.44664 Eigenvalues --- 0.45821 0.50447 0.53544 0.54554 0.57121 Eigenvalues --- 0.67294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.46985809D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55785 -0.69076 0.13291 Iteration 1 RMS(Cart)= 0.01599850 RMS(Int)= 0.00014452 Iteration 2 RMS(Cart)= 0.00020195 RMS(Int)= 0.00002564 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89813 -0.00060 -0.00035 -0.00035 -0.00070 2.89743 R2 2.90814 0.00010 0.00004 0.00044 0.00050 2.90864 R3 2.08689 0.00079 0.00066 0.00214 0.00280 2.08970 R4 2.09352 -0.00072 -0.00095 -0.00136 -0.00231 2.09121 R5 2.91537 0.00061 0.00207 0.00082 0.00288 2.91825 R6 2.08556 0.00046 -0.00026 0.00133 0.00108 2.08664 R7 2.09429 -0.00020 0.00158 -0.00071 0.00087 2.09516 R8 2.95147 -0.00104 -0.00444 0.00213 -0.00233 2.94914 R9 2.84344 0.00060 0.00073 0.00092 0.00167 2.84511 R10 2.12238 -0.00061 -0.00301 -0.00019 -0.00320 2.11919 R11 2.91774 0.00095 0.00166 0.00055 0.00220 2.91995 R12 2.84718 -0.00034 -0.00032 0.00015 -0.00018 2.84700 R13 2.12652 -0.00143 -0.00373 -0.00138 -0.00511 2.12141 R14 2.89784 -0.00021 0.00031 -0.00045 -0.00013 2.89771 R15 2.09178 -0.00012 -0.00002 -0.00034 -0.00036 2.09142 R16 2.09351 0.00014 0.00180 -0.00001 0.00179 2.09530 R17 2.08692 0.00059 0.00048 0.00175 0.00223 2.08915 R18 2.09550 -0.00069 -0.00082 -0.00153 -0.00235 2.09315 R19 2.05663 0.00031 0.00159 0.00024 0.00184 2.05846 R20 2.53284 0.00008 -0.00020 -0.00029 -0.00048 2.53236 R21 2.53310 0.00006 -0.00049 -0.00012 -0.00062 2.53249 R22 2.05723 0.00024 0.00121 0.00033 0.00154 2.05877 R23 2.75977 0.00038 0.00057 -0.00064 -0.00006 2.75971 R24 2.05614 0.00006 0.00028 -0.00033 -0.00005 2.05609 R25 2.05703 -0.00013 0.00044 -0.00111 -0.00067 2.05636 A1 1.95689 0.00019 -0.00220 0.00817 0.00589 1.96278 A2 1.91673 -0.00009 -0.00093 -0.00357 -0.00450 1.91224 A3 1.90761 -0.00002 0.00042 0.00044 0.00086 1.90848 A4 1.91796 -0.00030 -0.00253 -0.00503 -0.00755 1.91041 A5 1.91656 0.00014 0.00400 -0.00014 0.00387 1.92042 A6 1.84473 0.00007 0.00150 -0.00038 0.00112 1.84585 A7 1.92856 -0.00026 -0.00101 0.00496 0.00388 1.93244 A8 1.92597 -0.00007 -0.00017 -0.00322 -0.00331 1.92267 A9 1.91709 0.00039 0.00100 0.00242 0.00344 1.92054 A10 1.93096 0.00003 0.00061 -0.00304 -0.00236 1.92860 A11 1.91323 -0.00008 -0.00236 -0.00136 -0.00370 1.90952 A12 1.84637 0.00001 0.00195 0.00003 0.00194 1.84830 A13 1.94236 0.00034 -0.00146 0.00804 0.00651 1.94886 A14 1.89869 0.00000 0.00085 0.00131 0.00222 1.90091 A15 1.87619 0.00012 0.00250 0.00118 0.00370 1.87989 A16 2.00847 -0.00012 0.00034 -0.00112 -0.00082 2.00765 A17 1.85831 -0.00024 -0.00044 -0.00464 -0.00507 1.85324 A18 1.87389 -0.00010 -0.00167 -0.00528 -0.00698 1.86690 A19 1.95757 0.00003 -0.00232 0.00540 0.00304 1.96061 A20 2.00550 0.00023 -0.00123 -0.00008 -0.00134 2.00416 A21 1.85259 0.00008 -0.00044 -0.00085 -0.00129 1.85129 A22 1.89539 -0.00014 0.00160 0.00105 0.00268 1.89807 A23 1.87363 0.00031 0.00367 0.00217 0.00591 1.87954 A24 1.87246 -0.00052 -0.00098 -0.00825 -0.00924 1.86322 A25 1.97276 -0.00040 -0.00250 0.00136 -0.00115 1.97161 A26 1.90546 0.00022 0.00239 0.00040 0.00281 1.90827 A27 1.91560 -0.00010 -0.00098 -0.00255 -0.00353 1.91207 A28 1.91129 0.00000 0.00024 -0.00099 -0.00072 1.91057 A29 1.90699 0.00035 0.00037 0.00177 0.00212 1.90911 A30 1.84754 -0.00004 0.00068 -0.00010 0.00058 1.84812 A31 1.97169 0.00008 -0.00291 0.00584 0.00285 1.97454 A32 1.92076 -0.00025 -0.00243 -0.00459 -0.00702 1.91374 A33 1.90636 0.00020 0.00408 0.00141 0.00550 1.91186 A34 1.91671 -0.00003 -0.00066 -0.00285 -0.00351 1.91320 A35 1.89811 -0.00003 0.00122 0.00025 0.00146 1.89957 A36 1.84578 0.00003 0.00108 -0.00038 0.00071 1.84649 A37 2.00519 -0.00038 -0.00258 -0.00147 -0.00404 2.00116 A38 2.15736 0.00021 0.00199 0.00141 0.00337 2.16073 A39 2.12059 0.00017 0.00061 0.00008 0.00070 2.12129 A40 2.15813 0.00017 0.00155 0.00013 0.00162 2.15975 A41 2.00680 -0.00030 -0.00136 -0.00048 -0.00181 2.00499 A42 2.11812 0.00013 -0.00018 0.00034 0.00019 2.11831 A43 2.11223 -0.00009 -0.00077 0.00022 -0.00059 2.11164 A44 2.13072 0.00003 -0.00030 0.00021 -0.00007 2.13065 A45 2.04024 0.00006 0.00103 -0.00042 0.00064 2.04087 A46 2.11253 -0.00041 -0.00234 -0.00016 -0.00254 2.10999 A47 2.13115 0.00016 0.00043 0.00013 0.00056 2.13171 A48 2.03950 0.00025 0.00193 0.00003 0.00196 2.04146 D1 -0.92556 0.00020 -0.00186 0.02266 0.02081 -0.90475 D2 -3.06675 0.00039 -0.00194 0.02533 0.02342 -3.04333 D3 1.18741 0.00018 -0.00477 0.02574 0.02097 1.20838 D4 1.21201 -0.00012 -0.00730 0.01929 0.01198 1.22399 D5 -0.92918 0.00007 -0.00738 0.02196 0.01459 -0.91459 D6 -2.95821 -0.00013 -0.01021 0.02237 0.01214 -2.94606 D7 -3.05491 -0.00010 -0.00577 0.01708 0.01130 -3.04360 D8 1.08709 0.00009 -0.00586 0.01975 0.01391 1.10100 D9 -0.94194 -0.00011 -0.00869 0.02016 0.01146 -0.93047 D10 -0.04243 -0.00010 -0.00502 -0.00628 -0.01133 -0.05376 D11 2.10680 -0.00027 -0.00981 -0.00924 -0.01907 2.08774 D12 -2.15730 -0.00026 -0.00754 -0.01147 -0.01904 -2.17634 D13 -2.17930 0.00010 -0.00048 -0.00375 -0.00424 -2.18354 D14 -0.03007 -0.00007 -0.00527 -0.00671 -0.01197 -0.04204 D15 1.98901 -0.00006 -0.00300 -0.00894 -0.01195 1.97706 D16 2.08180 0.00011 -0.00315 -0.00031 -0.00347 2.07834 D17 -2.05215 -0.00006 -0.00794 -0.00327 -0.01120 -2.06335 D18 -0.03307 -0.00006 -0.00567 -0.00550 -0.01117 -0.04424 D19 1.04126 -0.00012 0.00506 -0.02197 -0.01693 1.02434 D20 -3.01125 -0.00003 0.00507 -0.01655 -0.01148 -3.02273 D21 -0.98730 -0.00009 0.00488 -0.02146 -0.01658 -1.00387 D22 -3.10365 -0.00037 0.00468 -0.02474 -0.02008 -3.12373 D23 -0.87298 -0.00028 0.00470 -0.01931 -0.01463 -0.88761 D24 1.15098 -0.00033 0.00451 -0.02422 -0.01973 1.13125 D25 -1.07400 -0.00039 0.00599 -0.02729 -0.02129 -1.09530 D26 1.15667 -0.00030 0.00600 -0.02186 -0.01585 1.14082 D27 -3.10256 -0.00035 0.00581 -0.02677 -0.02094 -3.12351 D28 -0.17171 0.00012 0.00079 0.00327 0.00408 -0.16764 D29 2.00412 0.00014 0.00001 0.00921 0.00924 2.01336 D30 -2.21280 -0.00032 -0.00222 -0.00170 -0.00389 -2.21668 D31 -2.34165 -0.00007 0.00058 -0.00432 -0.00375 -2.34541 D32 -0.16582 -0.00005 -0.00020 0.00163 0.00141 -0.16441 D33 1.90045 -0.00051 -0.00243 -0.00928 -0.01171 1.88873 D34 1.86778 0.00029 0.00278 0.00621 0.00896 1.87674 D35 -2.23957 0.00032 0.00200 0.01215 0.01413 -2.22544 D36 -0.17330 -0.00014 -0.00023 0.00125 0.00100 -0.17230 D37 1.06449 -0.00024 -0.01346 -0.02205 -0.03550 1.02899 D38 -2.06735 -0.00033 -0.01620 -0.02452 -0.04071 -2.10805 D39 -3.02599 0.00012 -0.01444 -0.01107 -0.02557 -3.05156 D40 0.12536 0.00004 -0.01718 -0.01354 -0.03078 0.09458 D41 -0.96094 -0.00032 -0.01596 -0.02130 -0.03727 -0.99822 D42 2.19040 -0.00041 -0.01869 -0.02377 -0.04248 2.14793 D43 -0.79108 -0.00003 -0.00794 0.01239 0.00446 -0.78662 D44 -2.92287 0.00008 -0.00830 0.01245 0.00415 -2.91872 D45 1.34253 0.00007 -0.00992 0.01376 0.00384 1.34636 D46 -3.02659 -0.00025 -0.00585 0.00764 0.00183 -3.02476 D47 1.12480 -0.00013 -0.00621 0.00770 0.00152 1.12632 D48 -0.89299 -0.00015 -0.00784 0.00902 0.00121 -0.89178 D49 1.23735 0.00027 -0.00744 0.01564 0.00820 1.24555 D50 -0.89444 0.00038 -0.00780 0.01570 0.00788 -0.88656 D51 -2.91223 0.00037 -0.00943 0.01701 0.00757 -2.90466 D52 0.11362 0.00009 0.01744 0.01241 0.02988 0.14350 D53 -3.04512 0.00014 0.01858 0.01149 0.03012 -3.01501 D54 2.32174 0.00020 0.01473 0.02046 0.03516 2.35689 D55 -0.83701 0.00024 0.01587 0.01954 0.03540 -0.80161 D56 -1.94145 0.00021 0.01942 0.01921 0.03858 -1.90288 D57 1.18299 0.00026 0.02056 0.01829 0.03882 1.22180 D58 0.91717 0.00004 0.01056 -0.01128 -0.00075 0.91642 D59 -1.23431 0.00033 0.01630 -0.00735 0.00893 -1.22538 D60 3.03671 0.00033 0.01469 -0.00548 0.00919 3.04590 D61 3.04569 0.00004 0.01211 -0.01056 0.00155 3.04724 D62 0.89421 0.00033 0.01786 -0.00662 0.01123 0.90544 D63 -1.11796 0.00033 0.01625 -0.00476 0.01149 -1.10647 D64 -1.22125 0.00018 0.01326 -0.01023 0.00303 -1.21822 D65 2.91046 0.00048 0.01901 -0.00630 0.01271 2.92317 D66 0.89829 0.00048 0.01740 -0.00443 0.01297 0.91126 D67 -0.01249 -0.00003 0.01886 0.01217 0.03101 0.01852 D68 3.13303 0.00009 0.00989 0.00968 0.01958 -3.13058 D69 3.13948 -0.00012 0.01599 0.00955 0.02549 -3.11822 D70 0.00182 0.00000 0.00701 0.00706 0.01405 0.01587 D71 -0.00038 -0.00005 -0.01787 -0.01512 -0.03298 -0.03336 D72 3.13916 -0.00012 -0.01030 -0.01189 -0.02218 3.11698 D73 -3.12377 -0.00009 -0.01908 -0.01414 -0.03321 3.12621 D74 0.01578 -0.00016 -0.01151 -0.01090 -0.02242 -0.00664 D75 -0.05744 0.00005 -0.00072 0.00251 0.00180 -0.05564 D76 3.08042 -0.00006 0.00780 0.00488 0.01266 3.09308 D77 3.08610 0.00012 -0.00790 -0.00056 -0.00846 3.07764 D78 -0.05923 0.00000 0.00061 0.00180 0.00241 -0.05683 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.075019 0.001800 NO RMS Displacement 0.015981 0.001200 NO Predicted change in Energy=-1.211747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.281992 -1.276702 -0.037462 2 6 0 -2.809422 -1.036950 0.315983 3 6 0 -2.182018 0.005583 -0.634941 4 6 0 -2.939845 1.368581 -0.576148 5 6 0 -4.257334 1.273803 0.225593 6 6 0 -5.085490 0.032921 -0.128938 7 1 0 -0.165553 -0.851812 -0.491977 8 1 0 -4.348513 -1.817673 -0.999627 9 1 0 -2.248159 -1.986888 0.272852 10 6 0 -0.703418 0.086614 -0.363086 11 6 0 -2.129350 2.520526 -0.041487 12 1 0 -4.861352 2.183784 0.046838 13 1 0 -5.502070 0.143131 -1.147031 14 6 0 -0.814851 2.452390 0.210322 15 6 0 -0.075101 1.208687 0.013676 16 1 0 -2.690094 3.441128 0.116513 17 1 0 -0.251319 3.308552 0.575347 18 1 0 0.997697 1.238921 0.193480 19 1 0 -3.203750 1.623449 -1.637106 20 1 0 -2.301647 -0.373559 -1.683530 21 1 0 -2.723038 -0.680348 1.362223 22 1 0 -4.735460 -1.947766 0.716627 23 1 0 -5.958949 -0.020099 0.550132 24 1 0 -4.031539 1.267719 1.311125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533253 0.000000 3 C 2.532020 1.544270 0.000000 4 C 3.014808 2.568947 1.560616 0.000000 5 C 2.564154 2.728406 2.579891 1.545170 0.000000 6 C 1.539184 2.554028 2.947361 2.566667 1.533403 7 H 4.163193 2.770761 2.195835 3.554423 4.666456 8 H 1.105819 2.170060 2.854988 3.509401 3.326665 9 H 2.176496 1.104201 2.190526 3.529647 3.830291 10 C 3.843286 2.481690 1.505565 2.586588 3.792924 11 C 4.364954 3.639494 2.584550 1.506566 2.480719 12 H 3.509662 3.828312 3.519689 2.178269 1.106732 13 H 2.176157 3.283801 3.362127 2.897004 2.170687 14 C 5.097901 4.020569 2.927539 2.511728 3.638680 15 C 4.886482 3.551167 2.511426 2.929200 4.188105 16 H 4.981542 4.484106 3.553279 2.199455 2.676833 17 H 6.135667 5.049212 4.012729 3.509643 4.506737 18 H 5.852931 4.437201 3.509699 4.014146 5.255244 19 H 3.483151 3.323819 2.160037 1.122602 2.168396 20 H 2.728914 2.167020 1.121426 2.160704 3.191123 21 H 2.178323 1.108713 2.179878 2.828851 2.732160 22 H 1.106621 2.167884 3.487460 3.986685 3.293665 23 H 2.176351 3.317881 3.958569 3.508836 2.162176 24 H 2.890586 2.792019 2.966629 2.182606 1.108783 6 7 8 9 10 6 C 0.000000 7 H 5.012018 0.000000 8 H 2.173920 4.322933 0.000000 9 H 3.505925 2.492109 2.461569 0.000000 10 C 4.388651 1.089291 4.161515 2.662716 0.000000 11 C 3.864530 3.928371 4.966154 4.519923 2.839125 12 H 2.169642 5.617444 4.167703 4.926902 4.674887 13 H 1.105531 5.467853 2.279730 4.140167 4.862594 14 C 4.920090 3.439849 5.673111 4.665349 2.436824 15 C 5.148472 2.123564 5.333638 3.873120 1.340067 16 H 4.173013 5.017260 5.625931 5.448221 3.928060 17 H 5.881750 4.295947 6.748757 5.667500 3.386138 18 H 6.209956 2.488808 6.272817 4.576869 2.128702 19 H 2.888823 4.082753 3.682143 4.194714 3.199475 20 H 3.214306 2.492272 2.596700 2.536360 2.123597 21 H 2.883312 3.163571 3.084479 1.766151 2.764739 22 H 2.181884 4.852410 1.764137 2.526882 4.643473 23 H 1.107646 5.944844 2.868192 4.208932 5.335350 24 H 2.170097 4.763342 3.867775 3.853690 3.908244 11 12 13 14 15 11 C 0.000000 12 H 2.754093 0.000000 13 H 4.271940 2.449511 0.000000 14 C 1.340133 4.058700 5.398621 0.000000 15 C 2.438012 4.884681 5.651074 1.460376 0.000000 16 H 1.089452 2.510005 4.514480 2.122013 3.439848 17 H 2.128020 4.774602 6.368426 1.088036 2.180816 18 H 3.387645 5.936558 6.726417 2.181312 1.088181 19 H 2.122518 2.428434 2.777371 3.131609 3.561678 20 H 3.331923 4.010768 3.285956 3.712577 3.215823 21 H 3.545202 3.808657 3.833730 3.844749 3.521165 22 H 5.228018 4.187382 2.903921 5.915141 5.672414 23 H 4.633640 2.512991 1.765147 5.717554 6.034681 24 H 2.649039 1.768102 3.077286 3.600318 4.164163 16 17 18 19 20 16 H 0.000000 17 H 2.485101 0.000000 18 H 4.295979 2.447291 0.000000 19 H 2.577398 4.056028 4.599028 0.000000 20 H 4.235903 4.781663 4.124188 2.191799 0.000000 21 H 4.305745 4.758139 4.346656 3.812419 3.090032 22 H 5.795156 6.910597 6.580102 4.543101 3.763287 23 H 4.780536 6.607389 7.078648 3.882832 4.300005 24 H 2.819623 4.358489 5.152006 3.082831 3.828090 21 22 23 24 21 H 0.000000 22 H 2.464343 0.000000 23 H 3.400962 2.289224 0.000000 24 H 2.347285 3.344888 2.439774 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 -2.374366 0.834885 -0.094109 2 6 0 -0.971528 1.327598 -0.468469 3 6 0 0.083880 0.765352 0.508651 4 6 0 0.086752 -0.795233 0.517999 5 6 0 -1.109221 -1.389296 -0.259361 6 6 0 -2.437494 -0.694828 0.064258 7 1 0 1.426566 2.489177 0.291133 8 1 0 -2.696837 1.316357 0.847715 9 1 0 -0.944634 2.431460 -0.473515 10 6 0 1.414547 1.403010 0.209576 11 6 0 1.356368 -1.428590 0.011368 12 1 0 -1.193076 -2.469442 -0.033291 13 1 0 -2.748174 -0.949424 1.094237 14 6 0 2.471021 -0.739876 -0.270021 15 6 0 2.510431 0.713866 -0.136687 16 1 0 1.315702 -2.511625 -0.099484 17 1 0 3.380694 -1.228120 -0.613439 18 1 0 3.461962 1.202190 -0.337354 19 1 0 -0.020131 -1.099771 1.593205 20 1 0 -0.206122 1.083571 1.544137 21 1 0 -0.721542 1.012949 -1.501787 22 1 0 -3.096942 1.166428 -0.863897 23 1 0 -3.225506 -1.103679 -0.598129 24 1 0 -0.914306 -1.321398 -1.348763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5720659 1.1215080 0.8448759 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 305.3771387466 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000415 -0.000446 -0.000479 Ang= -0.09 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) = 0.149769034750E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0004 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 0.000443921 0.000308068 0.000741111 2 6 -0.000632952 0.001378820 0.000614946 3 6 -0.001094055 -0.000149743 0.000859293 4 6 -0.000100377 -0.001227107 -0.000255158 5 6 -0.000034418 -0.000330127 0.000720569 6 6 0.000316732 0.000214344 0.000453454 7 1 -0.000035844 0.000089755 -0.000126966 8 1 -0.000109011 -0.000347102 -0.000276446 9 1 -0.000030355 -0.000246736 -0.000454495 10 6 0.000249343 -0.000260530 -0.000071380 11 6 -0.000652097 0.000572143 -0.000181024 12 1 0.000023516 -0.000178605 0.000214959 13 1 0.000251654 -0.000016493 -0.000473573 14 6 0.000065051 0.000274314 0.000080616 15 6 0.000347033 -0.000153600 0.000068732 16 1 0.000019411 -0.000047984 -0.000112634 17 1 0.000057346 0.000034244 0.000043175 18 1 -0.000038885 0.000000633 0.000066627 19 1 0.000104628 0.000533215 0.000047878 20 1 0.000158393 -0.000338794 -0.000369794 21 1 0.000240033 -0.000359067 -0.000496351 22 1 0.000108355 0.000347175 -0.000109253 23 1 0.000014818 0.000066831 -0.000540137 24 1 0.000327759 -0.000163657 -0.000444148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378820 RMS 0.000406071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744502 RMS 0.000193938 Search for a local minimum. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.42D-04 DEPred=-1.21D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D+00 5.1572D-01 Trust test= 1.17D+00 RLast= 1.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00450 0.00570 0.01484 0.01818 0.01948 Eigenvalues --- 0.02176 0.02329 0.02398 0.02526 0.02779 Eigenvalues --- 0.03644 0.04440 0.04576 0.05064 0.05487 Eigenvalues --- 0.05749 0.05957 0.06111 0.06327 0.06487 Eigenvalues --- 0.06867 0.06990 0.07876 0.08295 0.09242 Eigenvalues --- 0.09317 0.09331 0.09605 0.10176 0.11336 Eigenvalues --- 0.12793 0.13697 0.15948 0.15995 0.16002 Eigenvalues --- 0.16078 0.16574 0.18789 0.20229 0.21181 Eigenvalues --- 0.22003 0.27437 0.33319 0.33658 0.33708 Eigenvalues --- 0.33787 0.34626 0.36821 0.37202 0.37226 Eigenvalues --- 0.37230 0.37231 0.37234 0.37261 0.37520 Eigenvalues --- 0.37848 0.39064 0.40798 0.41459 0.44673 Eigenvalues --- 0.46200 0.50433 0.53847 0.55688 0.57166 Eigenvalues --- 0.67359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.54647921D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90923 0.48819 -0.61536 0.21794 Iteration 1 RMS(Cart)= 0.00606705 RMS(Int)= 0.00009742 Iteration 2 RMS(Cart)= 0.00003371 RMS(Int)= 0.00009330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89743 -0.00074 -0.00106 -0.00024 -0.00131 2.89612 R2 2.90864 -0.00049 -0.00045 -0.00013 -0.00064 2.90800 R3 2.08970 0.00042 0.00122 0.00076 0.00198 2.09168 R4 2.09121 -0.00033 -0.00112 -0.00060 -0.00172 2.08949 R5 2.91825 -0.00074 0.00082 -0.00065 0.00021 2.91845 R6 2.08664 0.00021 0.00085 0.00018 0.00103 2.08767 R7 2.09516 -0.00057 0.00027 -0.00171 -0.00145 2.09372 R8 2.94914 -0.00037 -0.00450 0.00156 -0.00283 2.94631 R9 2.84511 0.00032 0.00117 0.00013 0.00134 2.84644 R10 2.11919 0.00044 -0.00156 0.00136 -0.00020 2.11899 R11 2.91995 -0.00040 0.00145 -0.00083 0.00063 2.92058 R12 2.84700 0.00010 0.00018 0.00035 0.00054 2.84754 R13 2.12141 0.00005 -0.00270 0.00087 -0.00183 2.11958 R14 2.89771 -0.00060 -0.00049 -0.00066 -0.00120 2.89652 R15 2.09142 -0.00019 0.00017 -0.00072 -0.00055 2.09087 R16 2.09530 -0.00037 0.00089 -0.00139 -0.00049 2.09481 R17 2.08915 0.00034 0.00087 0.00066 0.00153 2.09068 R18 2.09315 -0.00035 -0.00088 -0.00079 -0.00167 2.09148 R19 2.05846 -0.00008 0.00103 -0.00081 0.00023 2.05869 R20 2.53236 0.00030 0.00010 0.00013 0.00022 2.53258 R21 2.53249 0.00033 -0.00020 0.00041 0.00017 2.53266 R22 2.05877 -0.00007 0.00078 -0.00055 0.00022 2.05899 R23 2.75971 0.00043 0.00100 0.00019 0.00114 2.76085 R24 2.05609 0.00007 0.00022 -0.00008 0.00014 2.05623 R25 2.05636 -0.00003 0.00016 -0.00046 -0.00030 2.05606 A1 1.96278 -0.00001 -0.00149 -0.00007 -0.00156 1.96122 A2 1.91224 -0.00005 -0.00110 -0.00041 -0.00155 1.91068 A3 1.90848 0.00010 0.00090 0.00169 0.00258 1.91106 A4 1.91041 0.00005 -0.00183 -0.00044 -0.00230 1.90812 A5 1.92042 -0.00009 0.00281 -0.00037 0.00245 1.92288 A6 1.84585 0.00000 0.00089 -0.00044 0.00047 1.84633 A7 1.93244 -0.00008 -0.00196 -0.00050 -0.00236 1.93008 A8 1.92267 -0.00013 -0.00160 -0.00048 -0.00208 1.92059 A9 1.92054 0.00022 0.00332 0.00100 0.00434 1.92488 A10 1.92860 -0.00006 -0.00093 0.00009 -0.00079 1.92781 A11 1.90952 0.00004 -0.00013 -0.00006 -0.00019 1.90934 A12 1.84830 0.00003 0.00133 -0.00001 0.00128 1.84959 A13 1.94886 0.00003 -0.00084 -0.00021 -0.00111 1.94776 A14 1.90091 0.00000 -0.00076 0.00135 0.00045 1.90136 A15 1.87989 -0.00001 0.00142 -0.00002 0.00147 1.88136 A16 2.00765 -0.00005 -0.00030 -0.00068 -0.00070 2.00695 A17 1.85324 0.00008 0.00130 0.00029 0.00154 1.85478 A18 1.86690 -0.00006 -0.00064 -0.00077 -0.00149 1.86541 A19 1.96061 -0.00014 -0.00148 -0.00125 -0.00276 1.95785 A20 2.00416 0.00033 -0.00045 0.00119 0.00100 2.00516 A21 1.85129 0.00018 0.00265 0.00144 0.00404 1.85534 A22 1.89807 -0.00017 -0.00101 0.00016 -0.00104 1.89703 A23 1.87954 0.00011 0.00293 0.00052 0.00361 1.88315 A24 1.86322 -0.00031 -0.00245 -0.00212 -0.00459 1.85864 A25 1.97161 -0.00017 -0.00193 -0.00250 -0.00437 1.96724 A26 1.90827 0.00002 0.00086 0.00096 0.00184 1.91011 A27 1.91207 -0.00003 -0.00053 -0.00089 -0.00143 1.91064 A28 1.91057 -0.00006 -0.00078 0.00092 0.00012 1.91069 A29 1.90911 0.00024 0.00182 0.00119 0.00300 1.91212 A30 1.84812 0.00002 0.00068 0.00052 0.00120 1.84932 A31 1.97454 -0.00003 -0.00182 -0.00106 -0.00291 1.97163 A32 1.91374 0.00003 -0.00182 -0.00005 -0.00191 1.91183 A33 1.91186 -0.00005 0.00300 0.00007 0.00310 1.91496 A34 1.91320 -0.00001 -0.00032 -0.00022 -0.00057 1.91263 A35 1.89957 0.00005 0.00072 0.00143 0.00215 1.90171 A36 1.84649 -0.00001 0.00047 -0.00009 0.00040 1.84689 A37 2.00116 0.00000 -0.00197 0.00086 -0.00133 1.99983 A38 2.16073 -0.00004 0.00074 -0.00056 0.00062 2.16135 A39 2.12129 0.00004 0.00123 -0.00030 0.00071 2.12200 A40 2.15975 -0.00015 0.00079 -0.00145 -0.00028 2.15947 A41 2.00499 0.00003 -0.00153 0.00118 -0.00054 2.00445 A42 2.11831 0.00012 0.00076 0.00025 0.00082 2.11913 A43 2.11164 -0.00008 -0.00095 0.00021 -0.00037 2.11126 A44 2.13065 0.00007 0.00001 0.00039 0.00031 2.13096 A45 2.04087 0.00001 0.00075 -0.00061 0.00005 2.04093 A46 2.10999 -0.00002 -0.00209 0.00110 -0.00061 2.10938 A47 2.13171 0.00003 0.00062 -0.00018 0.00030 2.13202 A48 2.04146 -0.00001 0.00135 -0.00091 0.00030 2.04176 D1 -0.90475 -0.00011 -0.00369 0.00311 -0.00057 -0.90533 D2 -3.04333 0.00012 -0.00028 0.00366 0.00342 -3.03991 D3 1.20838 0.00003 -0.00286 0.00337 0.00051 1.20889 D4 1.22399 -0.00009 -0.00787 0.00222 -0.00565 1.21835 D5 -0.91459 0.00014 -0.00446 0.00277 -0.00166 -0.91624 D6 -2.94606 0.00006 -0.00704 0.00248 -0.00456 -2.95062 D7 -3.04360 -0.00007 -0.00691 0.00242 -0.00450 -3.04810 D8 1.10100 0.00017 -0.00350 0.00297 -0.00051 1.10050 D9 -0.93047 0.00008 -0.00608 0.00267 -0.00341 -0.93388 D10 -0.05376 -0.00013 -0.00081 -0.00727 -0.00810 -0.06187 D11 2.08774 -0.00013 -0.00393 -0.00834 -0.01226 2.07548 D12 -2.17634 -0.00015 -0.00265 -0.00844 -0.01110 -2.18745 D13 -2.18354 -0.00009 0.00296 -0.00640 -0.00346 -2.18700 D14 -0.04204 -0.00010 -0.00015 -0.00746 -0.00762 -0.04966 D15 1.97706 -0.00011 0.00112 -0.00757 -0.00646 1.97060 D16 2.07834 -0.00007 0.00130 -0.00541 -0.00410 2.07424 D17 -2.06335 -0.00007 -0.00181 -0.00647 -0.00826 -2.07160 D18 -0.04424 -0.00009 -0.00053 -0.00657 -0.00710 -0.05134 D19 1.02434 0.00016 0.00481 0.00078 0.00556 1.02990 D20 -3.02273 0.00013 0.00322 0.00078 0.00416 -3.01857 D21 -1.00387 0.00005 0.00284 0.00055 0.00342 -1.00045 D22 -3.12373 -0.00011 0.00099 -0.00012 0.00079 -3.12294 D23 -0.88761 -0.00015 -0.00060 -0.00012 -0.00060 -0.88821 D24 1.13125 -0.00022 -0.00098 -0.00034 -0.00134 1.12990 D25 -1.09530 -0.00009 0.00196 -0.00010 0.00179 -1.09351 D26 1.14082 -0.00013 0.00037 -0.00011 0.00039 1.14121 D27 -3.12351 -0.00020 -0.00001 -0.00033 -0.00035 -3.12385 D28 -0.16764 0.00002 -0.00009 0.00011 0.00002 -0.16762 D29 2.01336 -0.00006 -0.00311 0.00024 -0.00293 2.01043 D30 -2.21668 -0.00014 -0.00461 -0.00073 -0.00533 -2.22201 D31 -2.34541 0.00003 0.00188 -0.00101 0.00090 -2.34450 D32 -0.16441 -0.00006 -0.00114 -0.00087 -0.00205 -0.16646 D33 1.88873 -0.00014 -0.00264 -0.00185 -0.00444 1.88429 D34 1.87674 0.00008 0.00198 0.00015 0.00211 1.87885 D35 -2.22544 0.00000 -0.00104 0.00028 -0.00084 -2.22628 D36 -0.17230 -0.00009 -0.00254 -0.00069 -0.00323 -0.17554 D37 1.02899 0.00004 0.00426 -0.00119 0.00303 1.03202 D38 -2.10805 0.00003 0.00360 -0.00168 0.00188 -2.10617 D39 -3.05156 0.00005 0.00232 -0.00088 0.00138 -3.05018 D40 0.09458 0.00004 0.00166 -0.00137 0.00023 0.09482 D41 -0.99822 0.00007 0.00331 -0.00145 0.00187 -0.99634 D42 2.14793 0.00007 0.00264 -0.00193 0.00073 2.14866 D43 -0.78662 -0.00020 -0.00478 -0.00429 -0.00902 -0.79564 D44 -2.91872 -0.00002 -0.00314 -0.00445 -0.00752 -2.92624 D45 1.34636 -0.00004 -0.00415 -0.00512 -0.00919 1.33717 D46 -3.02476 -0.00039 -0.00229 -0.00503 -0.00745 -3.03221 D47 1.12632 -0.00021 -0.00065 -0.00520 -0.00595 1.12037 D48 -0.89178 -0.00023 -0.00166 -0.00587 -0.00762 -0.89940 D49 1.24555 0.00000 -0.00049 -0.00291 -0.00342 1.24212 D50 -0.88656 0.00018 0.00115 -0.00307 -0.00192 -0.88848 D51 -2.90466 0.00016 0.00014 -0.00374 -0.00359 -2.90825 D52 0.14350 0.00003 -0.00005 0.00336 0.00336 0.14686 D53 -3.01501 0.00004 0.00149 0.00201 0.00356 -3.01145 D54 2.35689 -0.00004 -0.00320 0.00272 -0.00044 2.35646 D55 -0.80161 -0.00004 -0.00166 0.00138 -0.00024 -0.80185 D56 -1.90288 -0.00017 -0.00137 0.00230 0.00086 -1.90201 D57 1.22180 -0.00016 0.00018 0.00096 0.00106 1.22286 D58 0.91642 0.00028 0.00536 0.00851 0.01384 0.93026 D59 -1.22538 0.00026 0.00928 0.00948 0.01874 -1.20663 D60 3.04590 0.00024 0.00849 0.00892 0.01739 3.06328 D61 3.04724 0.00014 0.00463 0.00869 0.01330 3.06054 D62 0.90544 0.00012 0.00855 0.00967 0.01820 0.92364 D63 -1.10647 0.00011 0.00775 0.00910 0.01684 -1.08962 D64 -1.21822 0.00027 0.00601 0.01050 0.01650 -1.20172 D65 2.92317 0.00025 0.00993 0.01147 0.02140 2.94457 D66 0.91126 0.00023 0.00913 0.01091 0.02004 0.93130 D67 0.01852 -0.00004 -0.00048 0.00117 0.00065 0.01917 D68 -3.13058 -0.00004 -0.00183 0.00188 0.00004 -3.13054 D69 -3.11822 -0.00004 -0.00115 0.00064 -0.00056 -3.11878 D70 0.01587 -0.00005 -0.00250 0.00136 -0.00118 0.01469 D71 -0.03336 0.00001 0.00120 -0.00371 -0.00249 -0.03585 D72 3.11698 0.00003 0.00104 -0.00290 -0.00186 3.11512 D73 3.12621 0.00000 -0.00042 -0.00228 -0.00268 3.12352 D74 -0.00664 0.00002 -0.00058 -0.00148 -0.00205 -0.00869 D75 -0.05564 0.00002 -0.00088 0.00137 0.00049 -0.05515 D76 3.09308 0.00003 0.00041 0.00070 0.00107 3.09415 D77 3.07764 0.00001 -0.00073 0.00061 -0.00010 3.07753 D78 -0.05683 0.00001 0.00055 -0.00007 0.00048 -0.05635 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.031648 0.001800 NO RMS Displacement 0.006076 0.001200 NO Predicted change in Energy=-3.756483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.282151 -1.276164 -0.035004 2 6 0 -2.811490 -1.034200 0.321852 3 6 0 -2.184822 0.005022 -0.633351 4 6 0 -2.940953 1.367278 -0.575236 5 6 0 -4.255856 1.270706 0.231169 6 6 0 -5.084107 0.033521 -0.133189 7 1 0 -0.168310 -0.852446 -0.494220 8 1 0 -4.343862 -1.816644 -0.998971 9 1 0 -2.250357 -1.984903 0.279894 10 6 0 -0.705038 0.086616 -0.364203 11 6 0 -2.130604 2.520071 -0.041378 12 1 0 -4.859823 2.182067 0.061296 13 1 0 -5.486442 0.145128 -1.157717 14 6 0 -0.815293 2.453195 0.206995 15 6 0 -0.075366 1.208965 0.009871 16 1 0 -2.692843 3.439502 0.118922 17 1 0 -0.251161 3.309973 0.569855 18 1 0 0.997626 1.239228 0.187523 19 1 0 -3.204332 1.626625 -1.634211 20 1 0 -2.304676 -0.376390 -1.680978 21 1 0 -2.723756 -0.674196 1.366000 22 1 0 -4.738487 -1.947321 0.715928 23 1 0 -5.966133 -0.017816 0.533384 24 1 0 -4.024329 1.256179 1.315147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532560 0.000000 3 C 2.529476 1.544379 0.000000 4 C 3.013046 2.566831 1.559120 0.000000 5 C 2.560876 2.721582 2.576535 1.545505 0.000000 6 C 1.538846 2.551838 2.942249 2.562698 1.532770 7 H 4.161022 2.772257 2.195661 3.552645 4.662831 8 H 1.106868 2.169091 2.848438 3.505005 3.324563 9 H 2.174778 1.104747 2.190458 3.527787 3.824054 10 C 3.842041 2.482748 1.506273 2.585333 3.790098 11 C 4.363554 3.637084 2.584346 1.506852 2.480301 12 H 3.507470 3.822032 3.518195 2.179706 1.106441 13 H 2.175057 3.276478 3.345936 2.883132 2.170316 14 C 5.097626 4.019939 2.928368 2.511878 3.638178 15 C 4.886197 3.551829 2.512572 2.928993 4.186798 16 H 4.978665 4.479873 3.552415 2.199438 2.675684 17 H 6.135747 5.048626 4.013658 3.510025 4.506762 18 H 5.852586 4.438004 3.510708 4.013802 5.253758 19 H 3.485017 3.325732 2.161185 1.121632 2.170720 20 H 2.725661 2.168156 1.121322 2.160531 3.190037 21 H 2.180316 1.107947 2.179264 2.825453 2.723567 22 H 1.105709 2.168502 3.486172 3.985573 3.289927 23 H 2.177682 3.321077 3.957285 3.507027 2.162561 24 H 2.881344 2.775509 2.957334 2.181649 1.108523 6 7 8 9 10 6 C 0.000000 7 H 5.008027 0.000000 8 H 2.172706 4.315053 0.000000 9 H 3.503542 2.493317 2.458977 0.000000 10 C 4.385479 1.089412 4.155282 2.663468 0.000000 11 C 3.861935 3.928044 4.962116 4.518002 2.838689 12 H 2.168958 5.614905 4.168941 4.921457 4.672708 13 H 1.106340 5.451413 2.275794 4.132312 4.847155 14 C 4.918671 3.440574 5.668922 4.664915 2.437031 15 C 5.146807 2.124185 5.328426 3.873537 1.340181 16 H 4.169222 5.016974 5.621620 5.444802 3.927674 17 H 5.881052 4.297075 6.744895 5.667148 3.386517 18 H 6.208386 2.489835 6.267185 4.577439 2.128845 19 H 2.885239 4.082009 3.682141 4.197261 3.198596 20 H 3.207634 2.489795 2.588000 2.536785 2.122996 21 H 2.884387 3.165833 3.085939 1.766829 2.765440 22 H 2.182701 4.852805 1.764563 2.526326 4.644597 23 H 1.106763 5.947043 2.866297 4.211968 5.338135 24 H 2.171566 4.752787 3.859985 3.837100 3.899459 11 12 13 14 15 11 C 0.000000 12 H 2.751986 0.000000 13 H 4.260073 2.455151 0.000000 14 C 1.340225 4.056225 5.386023 0.000000 15 C 2.438365 4.882684 5.636910 1.460978 0.000000 16 H 1.089570 2.506046 4.504099 2.122676 3.440693 17 H 2.128346 4.771852 6.356801 1.088109 2.181449 18 H 3.388034 5.934188 6.711920 2.181919 1.088021 19 H 2.118550 2.433909 2.762229 3.127421 3.559195 20 H 3.332878 4.013727 3.266408 3.713388 3.215920 21 H 3.540605 3.797799 3.830519 3.842668 3.521271 22 H 5.228016 4.182716 2.906600 5.917347 5.674975 23 H 4.634922 2.507245 1.765355 5.722200 6.039883 24 H 2.650241 1.768463 3.080140 3.599828 4.159360 16 17 18 19 20 16 H 0.000000 17 H 2.486348 0.000000 18 H 4.297147 2.448190 0.000000 19 H 2.573251 4.051269 4.596220 0.000000 20 H 4.236903 4.782514 4.123920 2.196278 0.000000 21 H 4.298682 4.756172 4.347262 3.811299 3.090047 22 H 5.793007 6.913506 6.583030 4.544213 3.759842 23 H 4.779043 6.613351 7.084752 3.876881 4.293977 24 H 2.823244 4.360083 5.147024 3.083560 3.820897 21 22 23 24 21 H 0.000000 22 H 2.470340 0.000000 23 H 3.411318 2.294215 0.000000 24 H 2.328180 3.336389 2.450473 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 -2.374210 0.833524 -0.094661 2 6 0 -0.972396 1.323804 -0.473183 3 6 0 0.081612 0.764611 0.507366 4 6 0 0.086217 -0.794471 0.517205 5 6 0 -1.108650 -1.386319 -0.264200 6 6 0 -2.435261 -0.695237 0.070301 7 1 0 1.423488 2.489230 0.292930 8 1 0 -2.691814 1.316792 0.849128 9 1 0 -0.946422 2.428229 -0.479361 10 6 0 1.413142 1.403015 0.210171 11 6 0 1.356035 -1.428070 0.010533 12 1 0 -1.191217 -2.468082 -0.046980 13 1 0 -2.732053 -0.944027 1.106644 14 6 0 2.471558 -0.739451 -0.268066 15 6 0 2.510386 0.714862 -0.134193 16 1 0 1.313844 -2.510919 -0.102685 17 1 0 3.382021 -1.227465 -0.609945 18 1 0 3.461778 1.203737 -0.333299 19 1 0 -0.017199 -1.102869 1.590637 20 1 0 -0.209142 1.084466 1.542024 21 1 0 -0.720125 1.007114 -1.504499 22 1 0 -3.099966 1.163665 -0.860740 23 1 0 -3.230203 -1.109442 -0.578872 24 1 0 -0.913590 -1.308037 -1.352615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5757839 1.1219719 0.8457041 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 305.4586446759 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000056 -0.000189 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) = 0.149313650700E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 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 0.000149379 0.000108405 0.000089927 2 6 0.000108476 0.000683197 -0.000016871 3 6 -0.000054137 -0.000253920 0.000864261 4 6 -0.000125798 -0.000171314 0.000446197 5 6 0.000015445 0.000058925 0.000220711 6 6 0.000096562 0.000175093 -0.000020929 7 1 -0.000003862 0.000192023 -0.000050493 8 1 -0.000147445 -0.000365974 0.000134364 9 1 0.000012407 -0.000055860 -0.000268573 10 6 0.000107819 -0.000310987 -0.000137502 11 6 -0.000352728 0.000566403 0.000042180 12 1 0.000058011 -0.000040225 0.000210700 13 1 0.000188935 0.000054461 -0.000146224 14 6 0.000121149 0.000000866 0.000066120 15 6 -0.000120303 -0.000020763 0.000028112 16 1 0.000140759 -0.000069192 -0.000163453 17 1 0.000018986 -0.000040710 0.000033320 18 1 -0.000012394 0.000021806 0.000056955 19 1 -0.000263345 0.000230699 -0.000396969 20 1 0.000034431 -0.000388722 -0.000379013 21 1 0.000081240 -0.000409134 -0.000213021 22 1 -0.000003688 0.000242797 0.000187316 23 1 -0.000147821 -0.000045157 -0.000279511 24 1 0.000097922 -0.000162718 -0.000307604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864261 RMS 0.000231539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489974 RMS 0.000118348 Search for a local minimum. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -4.55D-05 DEPred=-3.76D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 5.0454D+00 1.9654D-01 Trust test= 1.21D+00 RLast= 6.55D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00481 0.00581 0.01120 0.01526 0.01821 Eigenvalues --- 0.02180 0.02338 0.02397 0.02518 0.03174 Eigenvalues --- 0.03592 0.04492 0.04614 0.05062 0.05489 Eigenvalues --- 0.05782 0.06095 0.06164 0.06403 0.06491 Eigenvalues --- 0.06883 0.06993 0.07832 0.08227 0.09227 Eigenvalues --- 0.09305 0.09318 0.09566 0.10194 0.11273 Eigenvalues --- 0.12738 0.13609 0.15971 0.16000 0.16009 Eigenvalues --- 0.16123 0.16481 0.18601 0.20196 0.21213 Eigenvalues --- 0.22025 0.28563 0.33616 0.33692 0.33710 Eigenvalues --- 0.33803 0.35616 0.36616 0.37215 0.37220 Eigenvalues --- 0.37230 0.37231 0.37237 0.37251 0.37609 Eigenvalues --- 0.37785 0.39132 0.40951 0.41466 0.44647 Eigenvalues --- 0.46894 0.51181 0.53766 0.55039 0.57135 Eigenvalues --- 0.67254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.82471574D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07052 -0.89793 -0.54142 0.51569 -0.14687 Iteration 1 RMS(Cart)= 0.00628115 RMS(Int)= 0.00005771 Iteration 2 RMS(Cart)= 0.00003965 RMS(Int)= 0.00004798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89612 -0.00007 -0.00087 0.00019 -0.00068 2.89544 R2 2.90800 0.00004 -0.00042 0.00035 -0.00004 2.90796 R3 2.09168 0.00007 0.00169 -0.00001 0.00168 2.09336 R4 2.08949 -0.00002 -0.00130 0.00013 -0.00117 2.08831 R5 2.91845 -0.00047 -0.00046 -0.00023 -0.00070 2.91775 R6 2.08767 0.00006 0.00092 0.00015 0.00106 2.08873 R7 2.09372 -0.00033 -0.00207 0.00001 -0.00206 2.09165 R8 2.94631 0.00046 0.00025 -0.00094 -0.00075 2.94556 R9 2.84644 -0.00001 0.00085 -0.00009 0.00074 2.84718 R10 2.11899 0.00048 0.00109 0.00035 0.00144 2.12043 R11 2.92058 -0.00028 -0.00026 0.00007 -0.00021 2.92037 R12 2.84754 0.00020 0.00057 0.00031 0.00087 2.84841 R13 2.11958 0.00049 -0.00013 0.00053 0.00040 2.11997 R14 2.89652 -0.00012 -0.00116 -0.00004 -0.00119 2.89533 R15 2.09087 -0.00010 -0.00071 0.00004 -0.00067 2.09020 R16 2.09481 -0.00028 -0.00130 0.00012 -0.00118 2.09362 R17 2.09068 0.00007 0.00135 0.00003 0.00138 2.09206 R18 2.09148 -0.00005 -0.00141 0.00014 -0.00127 2.09021 R19 2.05869 -0.00016 -0.00052 0.00008 -0.00044 2.05825 R20 2.53258 0.00007 0.00018 -0.00010 0.00009 2.53267 R21 2.53266 0.00013 0.00036 -0.00021 0.00017 2.53283 R22 2.05899 -0.00016 -0.00032 -0.00022 -0.00054 2.05845 R23 2.76085 0.00007 0.00055 0.00006 0.00064 2.76149 R24 2.05623 -0.00001 -0.00006 0.00007 0.00001 2.05624 R25 2.05606 0.00000 -0.00063 0.00048 -0.00014 2.05592 A1 1.96122 0.00004 0.00051 0.00037 0.00083 1.96205 A2 1.91068 -0.00004 -0.00142 0.00010 -0.00128 1.90941 A3 1.91106 0.00005 0.00231 -0.00071 0.00161 1.91267 A4 1.90812 0.00005 -0.00175 0.00037 -0.00135 1.90677 A5 1.92288 -0.00008 0.00050 0.00016 0.00066 1.92353 A6 1.84633 -0.00002 -0.00026 -0.00031 -0.00059 1.84574 A7 1.93008 -0.00004 -0.00076 0.00129 0.00044 1.93052 A8 1.92059 0.00000 -0.00183 -0.00079 -0.00263 1.91796 A9 1.92488 0.00001 0.00318 -0.00025 0.00293 1.92781 A10 1.92781 -0.00001 -0.00090 -0.00064 -0.00157 1.92625 A11 1.90934 0.00007 0.00014 0.00037 0.00050 1.90984 A12 1.84959 -0.00002 0.00037 -0.00005 0.00035 1.84993 A13 1.94776 0.00003 0.00052 0.00054 0.00109 1.94885 A14 1.90136 0.00002 0.00086 -0.00039 0.00055 1.90190 A15 1.88136 -0.00007 0.00057 -0.00063 -0.00010 1.88126 A16 2.00695 -0.00004 -0.00082 -0.00012 -0.00107 2.00587 A17 1.85478 0.00007 0.00052 0.00055 0.00108 1.85586 A18 1.86541 -0.00001 -0.00166 0.00000 -0.00162 1.86379 A19 1.95785 -0.00005 -0.00111 -0.00037 -0.00149 1.95636 A20 2.00516 0.00010 0.00151 0.00038 0.00177 2.00693 A21 1.85534 0.00009 0.00303 0.00010 0.00315 1.85849 A22 1.89703 -0.00002 -0.00080 0.00036 -0.00034 1.89670 A23 1.88315 -0.00005 0.00205 -0.00046 0.00149 1.88464 A24 1.85864 -0.00007 -0.00462 -0.00006 -0.00467 1.85397 A25 1.96724 -0.00008 -0.00310 -0.00096 -0.00413 1.96311 A26 1.91011 0.00001 0.00115 0.00052 0.00168 1.91179 A27 1.91064 0.00001 -0.00142 0.00044 -0.00097 1.90968 A28 1.91069 0.00003 0.00033 0.00050 0.00085 1.91154 A29 1.91212 0.00004 0.00250 -0.00050 0.00201 1.91412 A30 1.84932 0.00000 0.00082 0.00007 0.00088 1.85019 A31 1.97163 0.00001 -0.00095 -0.00092 -0.00191 1.96972 A32 1.91183 0.00004 -0.00130 0.00031 -0.00096 1.91087 A33 1.91496 -0.00006 0.00129 0.00034 0.00164 1.91660 A34 1.91263 -0.00001 -0.00070 0.00005 -0.00061 1.91203 A35 1.90171 0.00003 0.00175 0.00049 0.00225 1.90397 A36 1.84689 -0.00002 -0.00005 -0.00022 -0.00029 1.84659 A37 1.99983 0.00013 -0.00017 0.00006 0.00000 1.99983 A38 2.16135 -0.00011 0.00010 0.00003 -0.00008 2.16127 A39 2.12200 -0.00002 0.00007 -0.00009 0.00008 2.12209 A40 2.15947 -0.00019 -0.00096 -0.00022 -0.00137 2.15811 A41 2.00445 0.00013 0.00036 0.00009 0.00054 2.00500 A42 2.11913 0.00006 0.00060 0.00013 0.00082 2.11995 A43 2.11126 0.00004 0.00023 -0.00013 -0.00008 2.11119 A44 2.13096 0.00002 0.00042 0.00001 0.00047 2.13143 A45 2.04093 -0.00006 -0.00055 0.00012 -0.00039 2.04054 A46 2.10938 0.00020 0.00077 0.00007 0.00066 2.11005 A47 2.13202 -0.00006 -0.00003 -0.00008 -0.00005 2.13197 A48 2.04176 -0.00013 -0.00068 0.00000 -0.00062 2.04114 D1 -0.90533 0.00005 0.00443 0.00607 0.01051 -0.89482 D2 -3.03991 0.00009 0.00744 0.00654 0.01396 -3.02595 D3 1.20889 0.00012 0.00615 0.00722 0.01338 1.22227 D4 1.21835 0.00011 0.00160 0.00685 0.00846 1.22680 D5 -0.91624 0.00016 0.00461 0.00732 0.01191 -0.90433 D6 -2.95062 0.00018 0.00332 0.00800 0.01132 -2.93930 D7 -3.04810 0.00009 0.00180 0.00613 0.00794 -3.04016 D8 1.10050 0.00013 0.00480 0.00660 0.01139 1.11189 D9 -0.93388 0.00016 0.00352 0.00728 0.01080 -0.92308 D10 -0.06187 -0.00014 -0.00814 -0.00774 -0.01587 -0.07774 D11 2.07548 -0.00011 -0.01057 -0.00808 -0.01866 2.05682 D12 -2.18745 -0.00015 -0.01066 -0.00798 -0.01863 -2.20608 D13 -2.18700 -0.00015 -0.00552 -0.00836 -0.01386 -2.20086 D14 -0.04966 -0.00012 -0.00794 -0.00871 -0.01665 -0.06631 D15 1.97060 -0.00016 -0.00804 -0.00860 -0.01662 1.95398 D16 2.07424 -0.00010 -0.00445 -0.00829 -0.01274 2.06149 D17 -2.07160 -0.00008 -0.00688 -0.00863 -0.01553 -2.08713 D18 -0.05134 -0.00011 -0.00697 -0.00853 -0.01550 -0.06685 D19 1.02990 -0.00001 -0.00015 -0.00134 -0.00150 1.02840 D20 -3.01857 -0.00003 -0.00019 -0.00139 -0.00167 -3.02023 D21 -1.00045 -0.00007 -0.00140 -0.00193 -0.00335 -1.00379 D22 -3.12294 -0.00005 -0.00372 -0.00190 -0.00558 -3.12852 D23 -0.88821 -0.00007 -0.00375 -0.00195 -0.00575 -0.89397 D24 1.12990 -0.00010 -0.00496 -0.00249 -0.00743 1.12247 D25 -1.09351 -0.00005 -0.00369 -0.00211 -0.00577 -1.09928 D26 1.14121 -0.00006 -0.00373 -0.00215 -0.00594 1.13527 D27 -3.12385 -0.00010 -0.00494 -0.00269 -0.00762 -3.13147 D28 -0.16762 -0.00001 0.00034 -0.00056 -0.00022 -0.16784 D29 2.01043 -0.00001 -0.00046 -0.00007 -0.00049 2.00994 D30 -2.22201 0.00002 -0.00329 0.00014 -0.00315 -2.22516 D31 -2.34450 -0.00003 -0.00060 -0.00040 -0.00102 -2.34552 D32 -0.16646 -0.00003 -0.00140 0.00009 -0.00129 -0.16775 D33 1.88429 0.00000 -0.00423 0.00030 -0.00395 1.88035 D34 1.87885 -0.00005 0.00158 -0.00070 0.00089 1.87974 D35 -2.22628 -0.00004 0.00078 -0.00022 0.00061 -2.22567 D36 -0.17554 -0.00001 -0.00204 -0.00001 -0.00204 -0.17758 D37 1.03202 0.00000 0.00093 -0.00127 -0.00032 1.03170 D38 -2.10617 0.00002 0.00022 -0.00023 0.00002 -2.10615 D39 -3.05018 0.00003 0.00169 -0.00096 0.00077 -3.04941 D40 0.09482 0.00005 0.00098 0.00009 0.00111 0.09593 D41 -0.99634 0.00008 0.00072 -0.00034 0.00038 -0.99596 D42 2.14866 0.00010 0.00001 0.00071 0.00072 2.14937 D43 -0.79564 -0.00005 -0.00426 -0.00128 -0.00554 -0.80118 D44 -2.92624 -0.00005 -0.00336 -0.00164 -0.00502 -2.93126 D45 1.33717 -0.00005 -0.00418 -0.00226 -0.00647 1.33070 D46 -3.03221 -0.00013 -0.00477 -0.00179 -0.00649 -3.03870 D47 1.12037 -0.00012 -0.00387 -0.00214 -0.00597 1.11441 D48 -0.89940 -0.00013 -0.00469 -0.00276 -0.00742 -0.90682 D49 1.24212 -0.00001 0.00001 -0.00165 -0.00162 1.24051 D50 -0.88848 0.00000 0.00091 -0.00201 -0.00109 -0.88957 D51 -2.90825 -0.00001 0.00009 -0.00263 -0.00254 -2.91079 D52 0.14686 -0.00003 0.00190 -0.00047 0.00140 0.14826 D53 -3.01145 -0.00003 0.00104 -0.00002 0.00098 -3.01047 D54 2.35646 -0.00003 0.00089 -0.00038 0.00048 2.35693 D55 -0.80185 -0.00004 0.00003 0.00007 0.00006 -0.80179 D56 -1.90201 -0.00014 0.00034 -0.00077 -0.00038 -1.90239 D57 1.22286 -0.00015 -0.00052 -0.00032 -0.00079 1.22207 D58 0.93026 0.00012 0.00877 0.00574 0.01451 0.94477 D59 -1.20663 0.00007 0.01156 0.00594 0.01750 -1.18913 D60 3.06328 0.00008 0.01103 0.00590 0.01693 3.08022 D61 3.06054 0.00011 0.00835 0.00611 0.01446 3.07499 D62 0.92364 0.00006 0.01113 0.00631 0.01745 0.94109 D63 -1.08962 0.00007 0.01060 0.00628 0.01688 -1.07275 D64 -1.20172 0.00014 0.01093 0.00619 0.01713 -1.18459 D65 2.94457 0.00009 0.01371 0.00639 0.02012 2.96469 D66 0.93130 0.00010 0.01319 0.00636 0.01955 0.95085 D67 0.01917 -0.00005 -0.00110 0.00004 -0.00103 0.01814 D68 -3.13054 -0.00005 0.00028 -0.00139 -0.00110 -3.13163 D69 -3.11878 -0.00003 -0.00188 0.00116 -0.00067 -3.11946 D70 0.01469 -0.00003 -0.00049 -0.00027 -0.00074 0.01395 D71 -0.03585 0.00003 -0.00177 0.00067 -0.00113 -0.03697 D72 3.11512 0.00003 -0.00206 0.00047 -0.00159 3.11353 D73 3.12352 0.00004 -0.00085 0.00019 -0.00068 3.12284 D74 -0.00869 0.00004 -0.00113 -0.00001 -0.00114 -0.00984 D75 -0.05515 0.00000 0.00141 -0.00041 0.00101 -0.05415 D76 3.09415 0.00000 0.00009 0.00095 0.00107 3.09522 D77 3.07753 0.00000 0.00168 -0.00021 0.00145 3.07899 D78 -0.05635 0.00000 0.00036 0.00115 0.00152 -0.05483 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.036539 0.001800 NO RMS Displacement 0.006286 0.001200 NO Predicted change in Energy=-1.993888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283129 -1.275627 -0.029067 2 6 0 -2.811658 -1.034789 0.323643 3 6 0 -2.186792 0.004652 -0.631902 4 6 0 -2.941764 1.367074 -0.573222 5 6 0 -4.255381 1.269281 0.234920 6 6 0 -5.082394 0.034779 -0.138588 7 1 0 -0.169286 -0.851460 -0.496322 8 1 0 -4.346340 -1.823358 -0.989860 9 1 0 -2.252557 -1.987022 0.274973 10 6 0 -0.706178 0.087112 -0.365410 11 6 0 -2.132049 2.521310 -0.040217 12 1 0 -4.858893 2.181727 0.071687 13 1 0 -5.469345 0.146213 -1.169828 14 6 0 -0.816164 2.454564 0.205625 15 6 0 -0.076577 1.209847 0.007794 16 1 0 -2.694666 3.440035 0.120857 17 1 0 -0.250789 3.311410 0.566402 18 1 0 0.996495 1.240522 0.184428 19 1 0 -3.204937 1.630989 -1.631341 20 1 0 -2.306637 -0.377630 -1.680027 21 1 0 -2.717340 -0.678766 1.367426 22 1 0 -4.741085 -1.940179 0.725827 23 1 0 -5.974076 -0.014280 0.514049 24 1 0 -4.021026 1.247589 1.317531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532200 0.000000 3 C 2.529259 1.544008 0.000000 4 C 3.013176 2.567146 1.558724 0.000000 5 C 2.558714 2.720468 2.574826 1.545395 0.000000 6 C 1.538825 2.552230 2.937478 2.558557 1.532141 7 H 4.161965 2.772739 2.195824 3.551681 4.661376 8 H 1.107758 2.168498 2.851912 3.510737 3.327578 9 H 2.172958 1.105310 2.189409 3.527661 3.823142 10 C 3.842494 2.483244 1.506663 2.584440 3.788768 11 C 4.363943 3.638695 2.585857 1.507314 2.480286 12 H 3.506415 3.821076 3.517786 2.180585 1.106087 13 H 2.174873 3.269331 3.329348 2.869688 2.169864 14 C 5.097966 4.021381 2.929530 2.511456 3.637852 15 C 4.886105 3.552298 2.512910 2.927729 4.185394 16 H 4.978269 4.480943 3.553370 2.199993 2.676007 17 H 6.136388 5.050388 4.014809 3.510061 4.507430 18 H 5.852437 4.438293 3.510995 4.012472 5.252198 19 H 3.489727 3.329115 2.163439 1.121842 2.171912 20 H 2.727378 2.168317 1.122082 2.161573 3.190132 21 H 2.181315 1.106856 2.178498 2.828770 2.728191 22 H 1.105088 2.168911 3.485715 3.982839 3.282915 23 H 2.178364 3.328450 3.956903 3.505027 2.163182 24 H 2.872046 2.767604 2.951202 2.180373 1.107898 6 7 8 9 10 6 C 0.000000 7 H 5.005200 0.000000 8 H 2.172351 4.316937 0.000000 9 H 3.502383 2.494878 2.451635 0.000000 10 C 4.382403 1.089178 4.158198 2.665222 0.000000 11 C 3.859670 3.928873 4.968002 4.520942 2.839749 12 H 2.168768 5.613846 4.174960 4.920648 4.671563 13 H 1.107070 5.435033 2.274365 4.121391 4.830977 14 C 4.916764 3.441072 5.673794 4.668589 2.437828 15 C 5.143970 2.124080 5.331653 3.876370 1.340229 16 H 4.167053 5.017508 5.627168 5.447215 3.928439 17 H 5.880283 4.297151 6.749913 5.671453 3.386997 18 H 6.205728 2.489750 6.269944 4.580565 2.128796 19 H 2.881154 4.082401 3.694159 4.198936 3.198426 20 H 3.201710 2.488763 2.593617 2.532802 2.122656 21 H 2.893217 3.161638 3.085536 1.766638 2.762981 22 H 2.182696 4.855955 1.764385 2.529473 4.645555 23 H 1.106091 5.951244 2.860774 4.218835 5.341767 24 H 2.172026 4.746785 3.854945 3.831073 3.894510 11 12 13 14 15 11 C 0.000000 12 H 2.750185 0.000000 13 H 4.249077 2.461164 0.000000 14 C 1.340315 4.054138 5.373309 0.000000 15 C 2.438689 4.880490 5.621393 1.461317 0.000000 16 H 1.089284 2.503924 4.495995 2.122995 3.441063 17 H 2.128704 4.770278 6.345573 1.088114 2.181504 18 H 3.388018 5.931623 6.696164 2.181761 1.087945 19 H 2.115523 2.437046 2.746834 3.123933 3.556791 20 H 3.335163 4.016569 3.246142 3.714636 3.215897 21 H 3.544645 3.801001 3.832986 3.844738 3.519814 22 H 5.224823 4.175151 2.911512 5.915183 5.674141 23 H 4.636551 2.502352 1.765207 5.726638 6.044442 24 H 2.652183 1.768265 3.081820 3.600592 4.156382 16 17 18 19 20 16 H 0.000000 17 H 2.487487 0.000000 18 H 4.297275 2.447488 0.000000 19 H 2.569674 4.047330 4.593638 0.000000 20 H 4.238905 4.783510 4.123747 2.200878 0.000000 21 H 4.303367 4.758888 4.344620 3.816455 3.089714 22 H 5.787964 6.911394 6.582538 4.546343 3.762477 23 H 4.779270 6.619590 7.090278 3.870109 4.289068 24 H 2.828087 4.363282 5.143879 3.083641 3.816520 21 22 23 24 21 H 0.000000 22 H 2.469485 0.000000 23 H 3.431636 2.296563 0.000000 24 H 2.326571 3.321215 2.460143 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 -2.375258 0.830800 -0.098943 2 6 0 -0.973849 1.323902 -0.473829 3 6 0 0.079562 0.764252 0.506516 4 6 0 0.086553 -0.794431 0.515337 5 6 0 -1.107623 -1.385433 -0.267546 6 6 0 -2.432273 -0.696880 0.076915 7 1 0 1.421454 2.489497 0.295579 8 1 0 -2.697723 1.318994 0.841701 9 1 0 -0.951310 2.428982 -0.473018 10 6 0 1.411589 1.403605 0.211615 11 6 0 1.356837 -1.428369 0.008881 12 1 0 -1.188281 -2.468335 -0.057196 13 1 0 -2.715087 -0.938252 1.119680 14 6 0 2.472239 -0.738475 -0.267468 15 6 0 2.509386 0.716123 -0.132511 16 1 0 1.314818 -2.510824 -0.105412 17 1 0 3.384082 -1.225001 -0.607804 18 1 0 3.460562 1.205563 -0.330845 19 1 0 -0.013751 -1.107131 1.588038 20 1 0 -0.211443 1.084364 1.541849 21 1 0 -0.717946 1.014407 -1.505263 22 1 0 -3.099794 1.153834 -0.868304 23 1 0 -3.234449 -1.117658 -0.557827 24 1 0 -0.914113 -1.299003 -1.354984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5760243 1.1224085 0.8460148 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 305.4847758865 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000050 -0.000368 Ang= -0.04 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) = 0.148863799500E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0004 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 -0.000145726 -0.000002609 -0.000526900 2 6 0.000432268 0.000110981 -0.000468915 3 6 0.000453991 -0.000018573 0.000250099 4 6 -0.000066481 0.000598855 0.000481750 5 6 0.000137361 0.000118490 -0.000107375 6 6 -0.000027445 -0.000013635 -0.000459098 7 1 0.000043126 0.000109104 -0.000050643 8 1 -0.000170531 -0.000243033 0.000441371 9 1 0.000052767 0.000077162 -0.000104525 10 6 -0.000087921 -0.000162047 -0.000009931 11 6 0.000023508 0.000109967 0.000156402 12 1 0.000025999 0.000088903 0.000176047 13 1 0.000202288 0.000059583 0.000126913 14 6 0.000107965 -0.000154047 0.000020687 15 6 -0.000280841 0.000109527 0.000021727 16 1 0.000101194 -0.000011861 -0.000165086 17 1 -0.000023199 -0.000053739 0.000052578 18 1 0.000036786 0.000010393 0.000033292 19 1 -0.000356603 -0.000186361 -0.000402929 20 1 -0.000078336 -0.000204900 -0.000081021 21 1 -0.000059075 -0.000242446 0.000202144 22 1 -0.000032764 0.000146733 0.000443759 23 1 -0.000269570 -0.000091290 -0.000059769 24 1 -0.000018758 -0.000155157 0.000029423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598855 RMS 0.000214525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429196 RMS 0.000103321 Search for a local minimum. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -4.50D-05 DEPred=-1.99D-05 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 5.0454D+00 2.4830D-01 Trust test= 2.26D+00 RLast= 8.28D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00602 0.00689 0.01512 0.01821 Eigenvalues --- 0.02180 0.02332 0.02398 0.02512 0.03198 Eigenvalues --- 0.03551 0.04565 0.04837 0.05104 0.05495 Eigenvalues --- 0.05783 0.06111 0.06201 0.06414 0.06677 Eigenvalues --- 0.06896 0.06986 0.07939 0.08953 0.09238 Eigenvalues --- 0.09289 0.09369 0.09639 0.10242 0.11371 Eigenvalues --- 0.12865 0.13730 0.15945 0.16000 0.16012 Eigenvalues --- 0.16078 0.16654 0.18948 0.20298 0.21168 Eigenvalues --- 0.22009 0.28541 0.33437 0.33658 0.33720 Eigenvalues --- 0.33790 0.35691 0.37098 0.37140 0.37221 Eigenvalues --- 0.37230 0.37230 0.37234 0.37347 0.37655 Eigenvalues --- 0.38089 0.38925 0.41455 0.42302 0.44768 Eigenvalues --- 0.45768 0.53048 0.54050 0.56502 0.57456 Eigenvalues --- 0.67326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.82811911D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.16569 -2.81378 0.53940 0.21892 -0.11023 Iteration 1 RMS(Cart)= 0.01508479 RMS(Int)= 0.00018020 Iteration 2 RMS(Cart)= 0.00021672 RMS(Int)= 0.00005805 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89544 0.00032 -0.00043 0.00039 -0.00003 2.89541 R2 2.90796 0.00012 0.00037 -0.00045 -0.00011 2.90785 R3 2.09336 -0.00025 0.00197 -0.00045 0.00152 2.09488 R4 2.08831 0.00023 -0.00122 0.00027 -0.00095 2.08736 R5 2.91775 -0.00013 -0.00147 0.00034 -0.00111 2.91664 R6 2.08873 -0.00004 0.00123 0.00038 0.00161 2.09034 R7 2.09165 0.00011 -0.00314 0.00078 -0.00236 2.08929 R8 2.94556 0.00043 -0.00008 -0.00053 -0.00062 2.94494 R9 2.84718 -0.00016 0.00053 0.00038 0.00090 2.84808 R10 2.12043 0.00015 0.00293 -0.00077 0.00216 2.12259 R11 2.92037 -0.00010 -0.00087 0.00027 -0.00060 2.91978 R12 2.84841 0.00009 0.00141 -0.00031 0.00108 2.84949 R13 2.11997 0.00042 0.00197 -0.00061 0.00136 2.12134 R14 2.89533 0.00021 -0.00157 0.00009 -0.00150 2.89382 R15 2.09020 0.00003 -0.00109 0.00009 -0.00100 2.08920 R16 2.09362 0.00003 -0.00203 0.00075 -0.00128 2.09234 R17 2.09206 -0.00018 0.00170 -0.00032 0.00138 2.09344 R18 2.09021 0.00019 -0.00147 0.00008 -0.00139 2.08882 R19 2.05825 -0.00007 -0.00100 0.00042 -0.00059 2.05766 R20 2.53267 -0.00005 0.00003 0.00013 0.00018 2.53284 R21 2.53283 -0.00003 0.00021 0.00009 0.00032 2.53314 R22 2.05845 -0.00009 -0.00125 0.00023 -0.00102 2.05743 R23 2.76149 -0.00018 0.00064 -0.00018 0.00050 2.76199 R24 2.05624 -0.00004 -0.00001 0.00000 -0.00001 2.05623 R25 2.05592 0.00004 0.00009 0.00008 0.00018 2.05609 A1 1.96205 0.00001 0.00160 0.00045 0.00176 1.96381 A2 1.90941 0.00001 -0.00127 0.00066 -0.00052 1.90889 A3 1.91267 -0.00002 0.00166 -0.00114 0.00061 1.91328 A4 1.90677 0.00004 -0.00096 -0.00014 -0.00102 1.90575 A5 1.92353 -0.00003 0.00013 -0.00017 0.00007 1.92360 A6 1.84574 -0.00001 -0.00139 0.00035 -0.00109 1.84465 A7 1.93052 0.00008 0.00205 0.00200 0.00390 1.93442 A8 1.91796 0.00004 -0.00364 -0.00063 -0.00419 1.91376 A9 1.92781 -0.00013 0.00273 -0.00055 0.00218 1.92998 A10 1.92625 -0.00001 -0.00217 -0.00062 -0.00274 1.92351 A11 1.90984 0.00004 0.00088 -0.00014 0.00076 1.91060 A12 1.84993 -0.00002 0.00007 -0.00016 -0.00011 1.84983 A13 1.94885 -0.00003 0.00191 0.00032 0.00219 1.95103 A14 1.90190 -0.00001 0.00107 -0.00124 -0.00008 1.90182 A15 1.88126 -0.00005 -0.00107 0.00026 -0.00083 1.88043 A16 2.00587 0.00002 -0.00158 0.00004 -0.00159 2.00428 A17 1.85586 0.00004 0.00155 0.00016 0.00174 1.85760 A18 1.86379 0.00004 -0.00209 0.00054 -0.00154 1.86225 A19 1.95636 0.00001 -0.00232 -0.00063 -0.00301 1.95335 A20 2.00693 -0.00010 0.00303 -0.00032 0.00267 2.00961 A21 1.85849 -0.00003 0.00366 -0.00027 0.00342 1.86190 A22 1.89670 0.00007 0.00038 0.00013 0.00060 1.89729 A23 1.88464 -0.00010 0.00079 0.00018 0.00098 1.88562 A24 1.85397 0.00014 -0.00578 0.00102 -0.00476 1.84920 A25 1.96311 0.00006 -0.00643 -0.00152 -0.00815 1.95496 A26 1.91179 -0.00002 0.00273 0.00030 0.00310 1.91489 A27 1.90968 0.00003 -0.00094 0.00069 -0.00021 1.90946 A28 1.91154 0.00004 0.00210 0.00064 0.00285 1.91439 A29 1.91412 -0.00011 0.00187 0.00005 0.00192 1.91605 A30 1.85019 -0.00001 0.00114 -0.00008 0.00103 1.85122 A31 1.96972 -0.00003 -0.00325 -0.00117 -0.00475 1.96497 A32 1.91087 0.00004 -0.00041 -0.00008 -0.00041 1.91046 A33 1.91660 -0.00003 0.00161 0.00032 0.00205 1.91865 A34 1.91203 0.00003 -0.00065 0.00037 -0.00021 1.91182 A35 1.90397 0.00001 0.00358 0.00050 0.00419 1.90816 A36 1.84659 -0.00002 -0.00071 0.00015 -0.00061 1.84599 A37 1.99983 0.00011 0.00088 -0.00039 0.00055 2.00038 A38 2.16127 -0.00007 -0.00047 0.00023 -0.00035 2.16091 A39 2.12209 -0.00004 -0.00042 0.00016 -0.00020 2.12189 A40 2.15811 -0.00005 -0.00261 0.00059 -0.00214 2.15597 A41 2.00500 0.00005 0.00161 -0.00096 0.00071 2.00570 A42 2.11995 0.00000 0.00099 0.00037 0.00142 2.12137 A43 2.11119 0.00005 0.00009 -0.00008 -0.00006 2.11112 A44 2.13143 -0.00002 0.00072 -0.00006 0.00067 2.13210 A45 2.04054 -0.00004 -0.00076 0.00014 -0.00061 2.03993 A46 2.11005 0.00014 0.00179 -0.00043 0.00129 2.11133 A47 2.13197 -0.00006 -0.00035 0.00010 -0.00024 2.13173 A48 2.04114 -0.00009 -0.00140 0.00034 -0.00105 2.04010 D1 -0.89482 0.00012 0.02061 0.00887 0.02950 -0.86531 D2 -3.02595 0.00006 0.02441 0.00876 0.03318 -2.99277 D3 1.22227 0.00014 0.02489 0.00966 0.03454 1.25681 D4 1.22680 0.00019 0.01957 0.00946 0.02902 1.25582 D5 -0.90433 0.00013 0.02337 0.00934 0.03269 -0.87164 D6 -2.93930 0.00021 0.02385 0.01024 0.03405 -2.90525 D7 -3.04016 0.00017 0.01811 0.00960 0.02776 -3.01241 D8 1.11189 0.00010 0.02191 0.00949 0.03143 1.14332 D9 -0.92308 0.00019 0.02240 0.01038 0.03279 -0.89029 D10 -0.07774 -0.00013 -0.02925 -0.01175 -0.04099 -0.11873 D11 2.05682 -0.00009 -0.03262 -0.01214 -0.04478 2.01204 D12 -2.20608 -0.00010 -0.03279 -0.01182 -0.04458 -2.25066 D13 -2.20086 -0.00018 -0.02803 -0.01278 -0.04078 -2.24164 D14 -0.06631 -0.00014 -0.03139 -0.01318 -0.04457 -0.11088 D15 1.95398 -0.00015 -0.03157 -0.01286 -0.04437 1.90961 D16 2.06149 -0.00017 -0.02587 -0.01303 -0.03892 2.02258 D17 -2.08713 -0.00012 -0.02924 -0.01342 -0.04271 -2.12984 D18 -0.06685 -0.00014 -0.02941 -0.01310 -0.04251 -0.10936 D19 1.02840 -0.00007 -0.00393 -0.00182 -0.00580 1.02260 D20 -3.02023 -0.00007 -0.00375 -0.00248 -0.00632 -3.02655 D21 -1.00379 -0.00006 -0.00624 -0.00235 -0.00862 -1.01241 D22 -3.12852 0.00002 -0.00861 -0.00170 -0.01032 -3.13884 D23 -0.89397 0.00002 -0.00842 -0.00236 -0.01084 -0.90480 D24 1.12247 0.00003 -0.01091 -0.00223 -0.01314 1.10933 D25 -1.09928 0.00002 -0.00925 -0.00233 -0.01158 -1.11086 D26 1.13527 0.00001 -0.00907 -0.00300 -0.01210 1.12317 D27 -3.13147 0.00002 -0.01156 -0.00286 -0.01440 3.13731 D28 -0.16784 -0.00003 -0.00071 -0.00095 -0.00166 -0.16950 D29 2.00994 -0.00001 0.00032 -0.00157 -0.00122 2.00872 D30 -2.22516 0.00010 -0.00266 -0.00066 -0.00329 -2.22844 D31 -2.34552 0.00000 -0.00250 0.00044 -0.00210 -2.34762 D32 -0.16775 0.00002 -0.00148 -0.00018 -0.00165 -0.16940 D33 1.88035 0.00013 -0.00445 0.00073 -0.00373 1.87662 D34 1.87974 -0.00009 -0.00004 -0.00037 -0.00044 1.87930 D35 -2.22567 -0.00007 0.00098 -0.00099 0.00000 -2.22567 D36 -0.17758 0.00004 -0.00199 -0.00008 -0.00207 -0.17965 D37 1.03170 0.00004 -0.00372 0.00310 -0.00060 1.03109 D38 -2.10615 0.00006 -0.00240 0.00242 0.00002 -2.10613 D39 -3.04941 0.00000 -0.00148 0.00253 0.00104 -3.04837 D40 0.09593 0.00002 -0.00016 0.00185 0.00167 0.09760 D41 -0.99596 0.00009 -0.00189 0.00314 0.00123 -0.99473 D42 2.14937 0.00011 -0.00057 0.00245 0.00186 2.15123 D43 -0.80118 0.00001 -0.00848 -0.00177 -0.01020 -0.81138 D44 -2.93126 -0.00007 -0.00875 -0.00178 -0.01051 -2.94177 D45 1.33070 -0.00006 -0.01113 -0.00224 -0.01337 1.31733 D46 -3.03870 0.00008 -0.01102 -0.00099 -0.01192 -3.05062 D47 1.11441 0.00000 -0.01130 -0.00099 -0.01223 1.10218 D48 -0.90682 0.00000 -0.01367 -0.00145 -0.01509 -0.92191 D49 1.24051 -0.00008 -0.00482 -0.00235 -0.00714 1.23337 D50 -0.88957 -0.00016 -0.00510 -0.00235 -0.00745 -0.89702 D51 -2.91079 -0.00015 -0.00747 -0.00281 -0.01031 -2.92111 D52 0.14826 -0.00006 0.00312 -0.00150 0.00162 0.14988 D53 -3.01047 -0.00007 0.00214 -0.00139 0.00075 -3.00971 D54 2.35693 -0.00006 0.00264 -0.00249 0.00012 2.35705 D55 -0.80179 -0.00007 0.00165 -0.00237 -0.00075 -0.80254 D56 -1.90239 -0.00007 0.00076 -0.00168 -0.00091 -1.90330 D57 1.22207 -0.00008 -0.00023 -0.00157 -0.00178 1.22029 D58 0.94477 0.00005 0.02510 0.00888 0.03395 0.97873 D59 -1.18913 0.00000 0.02833 0.00953 0.03786 -1.15127 D60 3.08022 0.00000 0.02755 0.00886 0.03636 3.11658 D61 3.07499 0.00009 0.02574 0.00869 0.03440 3.10940 D62 0.94109 0.00004 0.02897 0.00933 0.03832 0.97941 D63 -1.07275 0.00004 0.02818 0.00867 0.03682 -1.03593 D64 -1.18459 0.00004 0.02937 0.00899 0.03838 -1.14621 D65 2.96469 -0.00001 0.03260 0.00964 0.04229 3.00698 D66 0.95085 -0.00001 0.03182 0.00897 0.04079 0.99164 D67 0.01814 -0.00003 0.00007 -0.00180 -0.00174 0.01641 D68 -3.13163 -0.00004 -0.00106 -0.00036 -0.00142 -3.13306 D69 -3.11946 -0.00001 0.00148 -0.00253 -0.00107 -3.12052 D70 0.01395 -0.00002 0.00034 -0.00109 -0.00075 0.01320 D71 -0.03697 0.00004 -0.00310 0.00172 -0.00138 -0.03835 D72 3.11353 0.00004 -0.00322 0.00157 -0.00165 3.11188 D73 3.12284 0.00005 -0.00206 0.00162 -0.00044 3.12240 D74 -0.00984 0.00005 -0.00218 0.00146 -0.00072 -0.01056 D75 -0.05415 -0.00001 0.00157 -0.00003 0.00154 -0.05261 D76 3.09522 0.00000 0.00263 -0.00140 0.00123 3.09646 D77 3.07899 -0.00002 0.00169 0.00011 0.00181 3.08079 D78 -0.05483 -0.00001 0.00276 -0.00125 0.00150 -0.05333 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.084368 0.001800 NO RMS Displacement 0.015103 0.001200 NO Predicted change in Energy=-3.494169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.285935 -1.274628 -0.014856 2 6 0 -2.810788 -1.035884 0.323563 3 6 0 -2.190087 0.005635 -0.631483 4 6 0 -2.943309 1.368503 -0.569461 5 6 0 -4.254816 1.266304 0.240957 6 6 0 -5.078608 0.037006 -0.153009 7 1 0 -0.170741 -0.848660 -0.503042 8 1 0 -4.358076 -1.845545 -0.962357 9 1 0 -2.255535 -1.990535 0.260873 10 6 0 -0.708256 0.088800 -0.369324 11 6 0 -2.134246 2.523952 -0.036473 12 1 0 -4.857154 2.181426 0.092624 13 1 0 -5.431586 0.146688 -1.197326 14 6 0 -0.817447 2.456681 0.205203 15 6 0 -0.078790 1.211599 0.004255 16 1 0 -2.697176 3.441466 0.126745 17 1 0 -0.250036 3.312819 0.564449 18 1 0 0.994688 1.242614 0.178930 19 1 0 -3.207966 1.638749 -1.626378 20 1 0 -2.311282 -0.376932 -1.680573 21 1 0 -2.702840 -0.688830 1.367719 22 1 0 -4.744226 -1.918029 0.757225 23 1 0 -5.991020 -0.006797 0.469404 24 1 0 -4.017333 1.227590 1.321715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532182 0.000000 3 C 2.532170 1.543421 0.000000 4 C 3.016020 2.568294 1.558397 0.000000 5 C 2.553967 2.718844 2.571682 1.545080 0.000000 6 C 1.538767 2.553668 2.928050 2.550650 1.531345 7 H 4.165885 2.772757 2.196377 3.550684 4.659000 8 H 1.108562 2.168695 2.869934 3.533559 3.337999 9 H 2.170500 1.106161 2.187528 3.527835 3.821586 10 C 3.845045 2.483072 1.507138 2.583245 3.786429 11 C 4.365712 3.641397 2.588257 1.507886 2.481020 12 H 3.504590 3.819952 3.517335 2.182202 1.105559 13 H 2.175062 3.252716 3.293538 2.842282 2.169559 14 C 5.099167 4.023112 2.931179 2.510682 3.637826 15 C 4.886897 3.552035 2.513182 2.925618 4.183087 16 H 4.978529 4.483114 3.554854 2.200559 2.677801 17 H 6.137487 5.052396 4.016406 3.509963 4.509006 18 H 5.853122 4.437806 3.511364 4.010456 5.249924 19 H 3.499542 3.333719 2.166323 1.122564 2.172913 20 H 2.734909 2.168014 1.123225 2.163463 3.189016 21 H 2.181940 1.105605 2.177615 2.836037 2.738753 22 H 1.104583 2.168968 3.486061 3.975511 3.262826 23 H 2.179271 3.345768 3.957171 3.501319 2.165036 24 H 2.849502 2.752339 2.940576 2.179433 1.107219 6 7 8 9 10 6 C 0.000000 7 H 4.999409 0.000000 8 H 2.172144 4.328802 0.000000 9 H 3.500280 2.496761 2.436799 0.000000 10 C 4.376008 1.088868 4.173076 2.667368 0.000000 11 C 3.855871 3.930337 4.989507 4.525894 2.841514 12 H 2.169772 5.612371 4.192679 4.919551 4.669672 13 H 1.107800 5.399004 2.275220 4.096506 4.795705 14 C 4.913312 3.441674 5.692837 4.674283 2.439030 15 C 5.138344 2.123787 5.347219 3.880430 1.340323 16 H 4.164112 5.018434 5.647762 5.451575 3.929663 17 H 5.878844 4.296944 6.768741 5.678005 3.387654 18 H 6.200693 2.489325 6.284214 4.585185 2.128823 19 H 2.869791 4.083359 3.728805 4.200065 3.198605 20 H 3.187929 2.488176 2.619546 2.525081 2.122727 21 H 2.912683 3.152272 3.083350 1.766246 2.756880 22 H 2.182315 4.862981 1.763896 2.538740 4.646022 23 H 1.105356 5.960708 2.845601 4.234684 5.349785 24 H 2.172234 4.736752 3.844118 3.819115 3.886701 11 12 13 14 15 11 C 0.000000 12 H 2.747402 0.000000 13 H 4.227459 2.476711 0.000000 14 C 1.340482 4.050639 5.347283 0.000000 15 C 2.439022 4.876591 5.588404 1.461583 0.000000 16 H 1.088743 2.500875 4.481710 2.123520 3.441403 17 H 2.129241 4.767412 6.322713 1.088111 2.181346 18 H 3.387986 5.927299 6.662742 2.181394 1.088038 19 H 2.112878 2.443213 2.711977 3.120622 3.554316 20 H 3.339092 4.021304 3.200625 3.717130 3.216534 21 H 3.552044 3.808583 3.837134 3.847127 3.515153 22 H 5.212786 4.154512 2.925028 5.904439 5.668141 23 H 4.640615 2.493177 1.764798 5.736234 6.054364 24 H 2.659181 1.767984 3.084481 3.605071 4.153081 16 17 18 19 20 16 H 0.000000 17 H 2.489303 0.000000 18 H 4.297386 2.446162 0.000000 19 H 2.565956 4.043709 4.591117 0.000000 20 H 4.242107 4.785721 4.124332 2.206796 0.000000 21 H 4.312701 4.761794 4.337673 3.825884 3.089122 22 H 5.771664 6.899034 6.577174 4.548882 3.773201 23 H 4.780935 6.632329 7.102501 3.852988 4.277835 24 H 2.841130 4.371975 5.140675 3.084700 3.807733 21 22 23 24 21 H 0.000000 22 H 2.459855 0.000000 23 H 3.476243 2.300032 0.000000 24 H 2.324364 3.277489 2.479029 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 -2.378242 0.825324 -0.111361 2 6 0 -0.975559 1.324891 -0.472607 3 6 0 0.076527 0.762657 0.506758 4 6 0 0.087612 -0.795693 0.511734 5 6 0 -1.106347 -1.383481 -0.273275 6 6 0 -2.426504 -0.699107 0.092559 7 1 0 1.418220 2.489612 0.302907 8 1 0 -2.720170 1.327993 0.815633 9 1 0 -0.959214 2.430827 -0.457465 10 6 0 1.408863 1.404276 0.215780 11 6 0 1.358645 -1.428933 0.004584 12 1 0 -1.182954 -2.468964 -0.078035 13 1 0 -2.679717 -0.922510 1.147640 14 6 0 2.473425 -0.736190 -0.267935 15 6 0 2.507452 0.718417 -0.129424 16 1 0 1.317340 -2.510606 -0.112205 17 1 0 3.387275 -1.219557 -0.607373 18 1 0 3.458322 1.209338 -0.326076 19 1 0 -0.009927 -1.115166 1.583448 20 1 0 -0.215808 1.081638 1.543303 21 1 0 -0.712168 1.030566 -1.505254 22 1 0 -3.093552 1.128177 -0.896672 23 1 0 -3.243807 -1.134324 -0.511109 24 1 0 -0.919073 -1.279987 -1.359623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5762872 1.1229286 0.8465440 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 305.5184445636 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 -0.000065 -0.000655 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) = 0.148111381418E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0004 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 -0.000441046 -0.000205495 -0.001172911 2 6 0.000654967 -0.000759261 -0.000905165 3 6 0.000970525 0.000206482 -0.000633072 4 6 0.000012192 0.001505707 0.000365968 5 6 0.000190103 0.000178965 -0.000409532 6 6 -0.000159498 -0.000271999 -0.000841351 7 1 0.000070479 -0.000011638 -0.000064827 8 1 -0.000148453 -0.000027962 0.000709387 9 1 0.000091587 0.000265035 0.000109893 10 6 -0.000291824 0.000118442 0.000138087 11 6 0.000519106 -0.000637226 0.000200502 12 1 -0.000026085 0.000189160 0.000072511 13 1 0.000195157 0.000081293 0.000398865 14 6 -0.000029348 -0.000274222 0.000002985 15 6 -0.000322990 0.000181728 -0.000016067 16 1 0.000018098 0.000115810 -0.000133899 17 1 -0.000083459 -0.000048295 0.000067634 18 1 0.000023851 -0.000021254 -0.000003039 19 1 -0.000322029 -0.000638337 -0.000210526 20 1 -0.000211821 0.000121366 0.000372818 21 1 -0.000187061 0.000036868 0.000673011 22 1 -0.000031889 0.000053980 0.000696442 23 1 -0.000353250 -0.000113805 0.000180944 24 1 -0.000137310 -0.000045341 0.000401344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505707 RMS 0.000413616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660128 RMS 0.000180621 Search for a local minimum. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -7.52D-05 DEPred=-3.49D-05 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 5.0454D+00 6.0655D-01 Trust test= 2.15D+00 RLast= 2.02D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00614 0.00638 0.01518 0.01821 Eigenvalues --- 0.02180 0.02328 0.02399 0.02509 0.03101 Eigenvalues --- 0.03612 0.04561 0.04752 0.05130 0.05503 Eigenvalues --- 0.05773 0.06084 0.06155 0.06406 0.06663 Eigenvalues --- 0.06922 0.06968 0.07944 0.09224 0.09247 Eigenvalues --- 0.09295 0.09389 0.09789 0.10164 0.11483 Eigenvalues --- 0.13001 0.13946 0.15936 0.15999 0.16006 Eigenvalues --- 0.16081 0.16800 0.19207 0.20376 0.21159 Eigenvalues --- 0.21998 0.28443 0.33268 0.33656 0.33715 Eigenvalues --- 0.33792 0.35149 0.37011 0.37183 0.37219 Eigenvalues --- 0.37230 0.37230 0.37238 0.37314 0.37687 Eigenvalues --- 0.38051 0.39767 0.41405 0.43004 0.44701 Eigenvalues --- 0.46712 0.52770 0.54004 0.57054 0.63141 Eigenvalues --- 0.68524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.79496098D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.59557 -5.69460 2.89193 0.22147 -0.01437 Iteration 1 RMS(Cart)= 0.02331593 RMS(Int)= 0.00041775 Iteration 2 RMS(Cart)= 0.00051848 RMS(Int)= 0.00008437 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89541 0.00066 0.00228 -0.00029 0.00190 2.89730 R2 2.90785 0.00022 -0.00002 -0.00003 -0.00012 2.90772 R3 2.09488 -0.00058 -0.00164 -0.00009 -0.00172 2.09315 R4 2.08736 0.00047 0.00148 0.00010 0.00158 2.08894 R5 2.91664 0.00035 -0.00071 0.00034 -0.00038 2.91626 R6 2.09034 -0.00019 0.00068 -0.00006 0.00063 2.09097 R7 2.08929 0.00063 0.00056 0.00041 0.00097 2.09026 R8 2.94494 0.00032 0.00127 0.00005 0.00135 2.94629 R9 2.84808 -0.00033 -0.00021 0.00014 -0.00009 2.84799 R10 2.12259 -0.00037 0.00115 -0.00117 -0.00002 2.12257 R11 2.91978 0.00014 -0.00101 0.00021 -0.00072 2.91906 R12 2.84949 -0.00019 -0.00001 -0.00066 -0.00068 2.84881 R13 2.12134 0.00012 0.00262 -0.00132 0.00130 2.12264 R14 2.89382 0.00056 0.00003 -0.00009 -0.00002 2.89380 R15 2.08920 0.00016 -0.00041 -0.00008 -0.00049 2.08872 R16 2.09234 0.00036 0.00046 0.00004 0.00050 2.09284 R17 2.09344 -0.00043 -0.00098 0.00010 -0.00088 2.09256 R18 2.08882 0.00040 0.00064 -0.00018 0.00046 2.08928 R19 2.05766 0.00005 -0.00017 0.00005 -0.00012 2.05754 R20 2.53284 -0.00023 0.00013 -0.00020 -0.00005 2.53279 R21 2.53314 -0.00028 0.00025 -0.00033 -0.00006 2.53309 R22 2.05743 0.00007 -0.00100 0.00063 -0.00037 2.05706 R23 2.76199 -0.00040 -0.00092 0.00044 -0.00044 2.76155 R24 2.05623 -0.00006 -0.00008 0.00003 -0.00005 2.05618 R25 2.05609 0.00002 0.00095 -0.00054 0.00041 2.05651 A1 1.96381 -0.00001 0.00241 0.00050 0.00234 1.96615 A2 1.90889 0.00005 0.00285 -0.00027 0.00274 1.91163 A3 1.91328 -0.00011 -0.00393 -0.00099 -0.00474 1.90855 A4 1.90575 0.00002 0.00190 -0.00006 0.00199 1.90774 A5 1.92360 0.00003 -0.00231 -0.00010 -0.00222 1.92138 A6 1.84465 0.00002 -0.00109 0.00095 -0.00023 1.84443 A7 1.93442 0.00016 0.00931 0.00066 0.00967 1.94409 A8 1.91376 0.00010 -0.00235 -0.00029 -0.00247 1.91129 A9 1.92998 -0.00024 -0.00428 0.00076 -0.00350 1.92648 A10 1.92351 0.00001 -0.00211 -0.00048 -0.00246 1.92105 A11 1.91060 -0.00001 0.00041 -0.00095 -0.00042 1.91018 A12 1.84983 -0.00002 -0.00160 0.00027 -0.00141 1.84841 A13 1.95103 -0.00007 0.00263 0.00061 0.00314 1.95417 A14 1.90182 -0.00006 -0.00197 -0.00103 -0.00294 1.89888 A15 1.88043 -0.00001 -0.00210 0.00074 -0.00133 1.87910 A16 2.00428 0.00008 -0.00068 -0.00043 -0.00107 2.00321 A17 1.85760 -0.00003 0.00077 -0.00029 0.00047 1.85807 A18 1.86225 0.00010 0.00123 0.00052 0.00174 1.86399 A19 1.95335 0.00009 -0.00258 -0.00005 -0.00269 1.95067 A20 2.00961 -0.00031 0.00122 -0.00025 0.00095 2.01056 A21 1.86190 -0.00018 -0.00176 -0.00025 -0.00204 1.85986 A22 1.89729 0.00015 0.00284 -0.00036 0.00255 1.89985 A23 1.88562 -0.00012 -0.00274 0.00071 -0.00203 1.88359 A24 1.84920 0.00037 0.00292 0.00030 0.00323 1.85243 A25 1.95496 0.00016 -0.00745 -0.00074 -0.00833 1.94663 A26 1.91489 -0.00004 0.00251 -0.00006 0.00252 1.91741 A27 1.90946 0.00005 0.00268 -0.00014 0.00254 1.91200 A28 1.91439 0.00006 0.00473 0.00004 0.00485 1.91924 A29 1.91605 -0.00021 -0.00182 0.00111 -0.00066 1.91539 A30 1.85122 -0.00003 -0.00029 -0.00017 -0.00047 1.85075 A31 1.96497 -0.00005 -0.00575 0.00007 -0.00608 1.95889 A32 1.91046 0.00002 0.00221 -0.00012 0.00222 1.91268 A33 1.91865 0.00001 -0.00030 0.00045 0.00029 1.91894 A34 1.91182 0.00005 0.00141 -0.00071 0.00085 1.91267 A35 1.90816 -0.00004 0.00347 -0.00006 0.00353 1.91169 A36 1.84599 0.00000 -0.00074 0.00038 -0.00044 1.84555 A37 2.00038 0.00004 0.00166 -0.00080 0.00088 2.00125 A38 2.16091 0.00000 -0.00074 0.00042 -0.00037 2.16055 A39 2.12189 -0.00004 -0.00091 0.00037 -0.00052 2.12137 A40 2.15597 0.00016 -0.00123 0.00070 -0.00056 2.15541 A41 2.00570 -0.00006 0.00024 -0.00030 -0.00004 2.00566 A42 2.12137 -0.00011 0.00098 -0.00040 0.00059 2.12196 A43 2.11112 0.00005 0.00014 -0.00019 -0.00004 2.11109 A44 2.13210 -0.00007 0.00022 -0.00031 -0.00010 2.13200 A45 2.03993 0.00002 -0.00036 0.00052 0.00015 2.04008 A46 2.11133 0.00002 0.00137 -0.00055 0.00083 2.11216 A47 2.13173 -0.00003 -0.00052 -0.00002 -0.00054 2.13119 A48 2.04010 0.00001 -0.00084 0.00056 -0.00028 2.03981 D1 -0.86531 0.00021 0.04442 0.00643 0.05089 -0.81442 D2 -2.99277 0.00002 0.04248 0.00679 0.04929 -2.94348 D3 1.25681 0.00013 0.04839 0.00618 0.05452 1.31132 D4 1.25582 0.00026 0.05045 0.00649 0.05694 1.31276 D5 -0.87164 0.00008 0.04850 0.00685 0.05534 -0.81630 D6 -2.90525 0.00019 0.05442 0.00624 0.06056 -2.84469 D7 -3.01241 0.00025 0.04854 0.00693 0.05556 -2.95685 D8 1.14332 0.00007 0.04659 0.00729 0.05395 1.19727 D9 -0.89029 0.00018 0.05251 0.00668 0.05918 -0.83111 D10 -0.11873 -0.00011 -0.05569 -0.00774 -0.06340 -0.18213 D11 2.01204 -0.00006 -0.05614 -0.00868 -0.06486 1.94718 D12 -2.25066 -0.00004 -0.05595 -0.00804 -0.06395 -2.31462 D13 -2.24164 -0.00018 -0.06224 -0.00769 -0.06986 -2.31150 D14 -0.11088 -0.00013 -0.06269 -0.00863 -0.07132 -0.18220 D15 1.90961 -0.00011 -0.06250 -0.00799 -0.07042 1.83919 D16 2.02258 -0.00023 -0.06072 -0.00874 -0.06948 1.95309 D17 -2.12984 -0.00018 -0.06117 -0.00968 -0.07094 -2.20079 D18 -0.10936 -0.00016 -0.06098 -0.00904 -0.07004 -0.17939 D19 1.02260 -0.00012 -0.01180 -0.00011 -0.01204 1.01056 D20 -3.02655 -0.00012 -0.01225 -0.00102 -0.01338 -3.03993 D21 -1.01241 -0.00004 -0.01295 -0.00054 -0.01356 -1.02597 D22 -3.13884 0.00011 -0.00995 -0.00035 -0.01038 3.13397 D23 -0.90480 0.00012 -0.01040 -0.00126 -0.01172 -0.91652 D24 1.10933 0.00020 -0.01109 -0.00079 -0.01190 1.09744 D25 -1.11086 0.00009 -0.01286 -0.00086 -0.01375 -1.12461 D26 1.12317 0.00010 -0.01331 -0.00177 -0.01509 1.10809 D27 3.13731 0.00018 -0.01400 -0.00129 -0.01526 3.12205 D28 -0.16950 -0.00005 -0.00357 -0.00354 -0.00711 -0.17661 D29 2.00872 -0.00001 -0.00089 -0.00427 -0.00512 2.00360 D30 -2.22844 0.00015 0.00227 -0.00422 -0.00194 -2.23038 D31 -2.34762 0.00003 -0.00253 -0.00229 -0.00487 -2.35249 D32 -0.16940 0.00006 0.00015 -0.00302 -0.00287 -0.17228 D33 1.87662 0.00023 0.00331 -0.00297 0.00031 1.87693 D34 1.87930 -0.00012 -0.00419 -0.00249 -0.00674 1.87256 D35 -2.22567 -0.00008 -0.00151 -0.00323 -0.00474 -2.23041 D36 -0.17965 0.00008 0.00164 -0.00318 -0.00156 -0.18121 D37 1.03109 0.00007 -0.00172 0.00550 0.00381 1.03490 D38 -2.10613 0.00009 -0.00096 0.00642 0.00549 -2.10064 D39 -3.04837 -0.00001 -0.00035 0.00513 0.00478 -3.04359 D40 0.09760 0.00001 0.00041 0.00605 0.00645 0.10405 D41 -0.99473 0.00006 0.00107 0.00487 0.00593 -0.98881 D42 2.15123 0.00008 0.00183 0.00579 0.00760 2.15883 D43 -0.81138 0.00011 -0.00736 0.00237 -0.00492 -0.81630 D44 -2.94177 -0.00004 -0.01010 0.00286 -0.00721 -2.94898 D45 1.31733 -0.00001 -0.01270 0.00318 -0.00954 1.30779 D46 -3.05062 0.00033 -0.00925 0.00301 -0.00615 -3.05677 D47 1.10218 0.00017 -0.01199 0.00351 -0.00844 1.09374 D48 -0.92191 0.00020 -0.01458 0.00382 -0.01077 -0.93267 D49 1.23337 -0.00013 -0.01270 0.00247 -0.01018 1.22318 D50 -0.89702 -0.00028 -0.01544 0.00297 -0.01248 -0.90950 D51 -2.92111 -0.00025 -0.01804 0.00328 -0.01480 -2.93591 D52 0.14988 -0.00010 -0.00039 -0.00259 -0.00297 0.14691 D53 -3.00971 -0.00010 -0.00139 -0.00223 -0.00362 -3.01333 D54 2.35705 -0.00009 -0.00057 -0.00314 -0.00372 2.35333 D55 -0.80254 -0.00009 -0.00157 -0.00278 -0.00437 -0.80691 D56 -1.90330 0.00004 -0.00082 -0.00233 -0.00317 -1.90648 D57 1.22029 0.00004 -0.00182 -0.00197 -0.00382 1.21647 D58 0.97873 -0.00005 0.04027 0.00403 0.04426 1.02299 D59 -1.15127 -0.00009 0.04028 0.00464 0.04495 -1.10632 D60 3.11658 -0.00009 0.03844 0.00462 0.04301 -3.12360 D61 3.10940 0.00004 0.04176 0.00348 0.04522 -3.12857 D62 0.97941 0.00001 0.04178 0.00409 0.04590 1.02531 D63 -1.03593 0.00000 0.03994 0.00407 0.04396 -0.99197 D64 -1.14621 -0.00008 0.04316 0.00394 0.04707 -1.09914 D65 3.00698 -0.00012 0.04317 0.00455 0.04776 3.05473 D66 0.99164 -0.00012 0.04133 0.00452 0.04582 1.03746 D67 0.01641 -0.00001 -0.00101 -0.00331 -0.00432 0.01209 D68 -3.13306 -0.00002 -0.00002 -0.00347 -0.00349 -3.13654 D69 -3.12052 0.00001 -0.00021 -0.00233 -0.00253 -3.12306 D70 0.01320 -0.00001 0.00078 -0.00248 -0.00170 0.01150 D71 -0.03835 0.00007 -0.00004 0.00584 0.00578 -0.03257 D72 3.11188 0.00006 0.00071 0.00243 0.00313 3.11501 D73 3.12240 0.00007 0.00103 0.00545 0.00647 3.12887 D74 -0.01056 0.00006 0.00178 0.00205 0.00382 -0.00674 D75 -0.05261 -0.00004 0.00080 -0.00293 -0.00214 -0.05474 D76 3.09646 -0.00002 -0.00015 -0.00279 -0.00293 3.09353 D77 3.08079 -0.00003 0.00009 0.00030 0.00037 3.08116 D78 -0.05333 -0.00001 -0.00086 0.00044 -0.00042 -0.05375 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.114569 0.001800 NO RMS Displacement 0.023315 0.001200 NO Predicted change in Energy=-6.438228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289471 -1.273478 0.007906 2 6 0 -2.806345 -1.036957 0.316217 3 6 0 -2.193273 0.010004 -0.637481 4 6 0 -2.945154 1.374024 -0.567092 5 6 0 -4.256297 1.264225 0.242194 6 6 0 -5.073227 0.037982 -0.174855 7 1 0 -0.172061 -0.843236 -0.523621 8 1 0 -4.383674 -1.887240 -0.909322 9 1 0 -2.255109 -1.992960 0.235445 10 6 0 -0.710604 0.092101 -0.380052 11 6 0 -2.135489 2.526144 -0.028857 12 1 0 -4.857949 2.181757 0.108620 13 1 0 -5.383299 0.140799 -1.232908 14 6 0 -0.819157 2.455487 0.214225 15 6 0 -0.081381 1.211905 0.002718 16 1 0 -2.697219 3.443822 0.136263 17 1 0 -0.251243 3.308438 0.580111 18 1 0 0.992470 1.241344 0.176739 19 1 0 -3.212735 1.647018 -1.623300 20 1 0 -2.320003 -0.369461 -1.687031 21 1 0 -2.679191 -0.701169 1.362434 22 1 0 -4.740484 -1.875581 0.817852 23 1 0 -6.010603 0.001861 0.410273 24 1 0 -4.021067 1.207163 1.322901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533187 0.000000 3 C 2.541239 1.543219 0.000000 4 C 3.024413 2.571446 1.559112 0.000000 5 C 2.548710 2.720897 2.569623 1.544699 0.000000 6 C 1.538701 2.556443 2.917009 2.543138 1.531331 7 H 4.173811 2.771698 2.196880 3.550799 4.659275 8 H 1.107649 2.170920 2.910548 3.580825 3.357670 9 H 2.169807 1.106492 2.185792 3.529420 3.822832 10 C 3.850144 2.480260 1.507089 2.582929 3.785895 11 C 4.367850 3.642090 2.589348 1.507527 2.482687 12 H 3.503135 3.822603 3.517623 2.183530 1.105302 13 H 2.176294 3.229178 3.247754 2.812242 2.169826 14 C 5.098120 4.019513 2.931550 2.509957 3.637831 15 C 4.887247 3.546984 2.512869 2.924409 4.182106 16 H 4.980427 4.485719 3.555804 2.200055 2.681900 17 H 6.134220 5.047836 4.016675 3.509301 4.509263 18 H 5.852498 4.431829 3.511141 4.009460 5.249224 19 H 3.514184 3.336256 2.165862 1.123254 2.171548 20 H 2.751157 2.166814 1.123214 2.164443 3.184348 21 H 2.180662 1.106116 2.177509 2.846091 2.757712 22 H 1.105420 2.166984 3.487364 3.962475 3.228653 23 H 2.179605 3.369756 3.958517 3.497863 2.167810 24 H 2.820431 2.743181 2.935493 2.181171 1.107482 6 7 8 9 10 6 C 0.000000 7 H 4.991955 0.000000 8 H 2.172880 4.356191 0.000000 9 H 3.497837 2.497426 2.419186 0.000000 10 C 4.367781 1.088805 4.205872 2.666798 0.000000 11 C 3.852606 3.930974 5.030658 4.528406 2.842217 12 H 2.173125 5.613186 4.221123 4.921292 4.669682 13 H 1.107335 5.350553 2.284054 4.061350 4.750138 14 C 4.908444 3.441616 5.729522 4.674515 2.439373 15 C 5.131097 2.123407 5.380172 3.879486 1.340297 16 H 4.164366 5.019037 5.688374 5.455629 3.930299 17 H 5.875150 4.296614 6.803710 5.677948 3.387883 18 H 6.193898 2.488395 6.314309 4.583769 2.128670 19 H 2.854543 4.081220 3.791022 4.197788 3.197513 20 H 3.167480 2.488301 2.677167 2.517117 2.124006 21 H 2.939560 3.140556 3.077809 1.765976 2.746064 22 H 2.181263 4.871938 1.763684 2.555399 4.641840 23 H 1.105600 5.972848 2.820803 4.256008 5.359360 24 H 2.171934 4.735888 3.832706 3.813391 3.886204 11 12 13 14 15 11 C 0.000000 12 H 2.747598 0.000000 13 H 4.205696 2.498239 0.000000 14 C 1.340451 4.049434 5.318210 0.000000 15 C 2.438766 4.875186 5.548367 1.461351 0.000000 16 H 1.088549 2.502464 4.472092 2.123676 3.441206 17 H 2.129133 4.765864 6.297537 1.088083 2.181212 18 H 3.387788 5.925911 6.621838 2.181179 1.088258 19 H 2.115554 2.447902 2.670665 3.123993 3.555086 20 H 3.341873 4.021722 3.138531 3.721242 3.219845 21 H 3.556242 3.824957 3.841473 3.839608 3.501043 22 H 5.184409 4.120533 2.946967 5.873612 5.648385 23 H 4.645573 2.484260 1.764329 5.745417 6.065145 24 H 2.668777 1.767677 3.086254 3.611053 4.155002 16 17 18 19 20 16 H 0.000000 17 H 2.489604 0.000000 18 H 4.297249 2.445896 0.000000 19 H 2.567162 4.047934 4.592217 0.000000 20 H 4.243562 4.790265 4.128052 2.206177 0.000000 21 H 4.322588 4.752253 4.319760 3.835787 3.088412 22 H 5.738949 6.861768 6.556905 4.549939 3.794940 23 H 4.785466 6.643231 7.115749 3.830147 4.261114 24 H 2.857154 4.379346 5.142996 3.086580 3.799876 21 22 23 24 21 H 0.000000 22 H 2.434079 0.000000 23 H 3.535416 2.303065 0.000000 24 H 2.333222 3.205611 2.498778 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 -2.381418 0.820463 -0.135823 2 6 0 -0.973151 1.328255 -0.466872 3 6 0 0.075017 0.758929 0.512279 4 6 0 0.089224 -0.800116 0.509719 5 6 0 -1.107267 -1.382531 -0.274689 6 6 0 -2.420716 -0.697441 0.113227 7 1 0 1.417407 2.487609 0.322709 8 1 0 -2.764469 1.348468 0.759369 9 1 0 -0.961960 2.434208 -0.434193 10 6 0 1.407119 1.403136 0.226236 11 6 0 1.359942 -1.429517 -0.001913 12 1 0 -1.181216 -2.470386 -0.093593 13 1 0 -2.640185 -0.892918 1.180848 14 6 0 2.472155 -0.733261 -0.275810 15 6 0 2.504792 0.720169 -0.127410 16 1 0 1.320780 -2.510924 -0.120084 17 1 0 3.385463 -1.213254 -0.621353 18 1 0 3.454862 1.213421 -0.323301 19 1 0 -0.009712 -1.122981 1.581012 20 1 0 -0.221370 1.072790 1.549224 21 1 0 -0.697827 1.052767 -1.502149 22 1 0 -3.070047 1.088244 -0.958038 23 1 0 -3.255331 -1.151001 -0.452506 24 1 0 -0.930563 -1.264560 -1.361600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5740538 1.1234898 0.8474059 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 305.5305954546 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 0.000052 -0.000331 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) = 0.147055650023E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0004 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 -0.000295712 -0.000218370 -0.000715330 2 6 0.000323613 -0.000947287 -0.000492470 3 6 0.000590234 0.000195655 -0.000786437 4 6 0.000067605 0.001053631 0.000041802 5 6 0.000069670 0.000047595 -0.000159944 6 6 -0.000145029 -0.000296028 -0.000393289 7 1 0.000036360 -0.000061165 -0.000085315 8 1 -0.000073704 0.000091726 0.000381760 9 1 0.000069415 0.000294995 0.000149318 10 6 -0.000217370 0.000203648 0.000092965 11 6 0.000386140 -0.000817827 0.000080581 12 1 -0.000071218 0.000038129 -0.000103636 13 1 0.000151032 0.000071319 0.000210546 14 6 -0.000049458 -0.000104707 -0.000084365 15 6 -0.000058952 0.000081513 0.000096930 16 1 -0.000044713 0.000148908 0.000011086 17 1 -0.000060029 -0.000028617 0.000058200 18 1 -0.000037847 -0.000006194 -0.000051478 19 1 -0.000011790 -0.000372203 0.000102575 20 1 -0.000232476 0.000246889 0.000405781 21 1 -0.000158000 0.000203169 0.000441484 22 1 0.000009786 0.000096570 0.000429247 23 1 -0.000148126 -0.000069799 0.000116058 24 1 -0.000099432 0.000148450 0.000253930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053631 RMS 0.000305120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461091 RMS 0.000130540 Search for a local minimum. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -1.06D-04 DEPred=-6.44D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D+00 9.0706D-01 Trust test= 1.64D+00 RLast= 3.02D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00083 0.00596 0.00619 0.01604 0.01820 Eigenvalues --- 0.02181 0.02313 0.02400 0.02499 0.02850 Eigenvalues --- 0.03729 0.04431 0.04595 0.05117 0.05507 Eigenvalues --- 0.05756 0.06058 0.06136 0.06393 0.06559 Eigenvalues --- 0.06940 0.06954 0.07913 0.08849 0.09203 Eigenvalues --- 0.09273 0.09412 0.09438 0.10125 0.11334 Eigenvalues --- 0.12844 0.13727 0.15953 0.15997 0.16005 Eigenvalues --- 0.16079 0.16618 0.18816 0.20148 0.21237 Eigenvalues --- 0.22007 0.28223 0.33428 0.33657 0.33713 Eigenvalues --- 0.33791 0.34953 0.36907 0.37206 0.37218 Eigenvalues --- 0.37230 0.37230 0.37254 0.37298 0.37571 Eigenvalues --- 0.37916 0.39263 0.41219 0.41536 0.44630 Eigenvalues --- 0.46823 0.51376 0.53899 0.56421 0.57349 Eigenvalues --- 0.67366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.76616610D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25181 -2.55313 2.34572 -0.97836 -0.06605 Iteration 1 RMS(Cart)= 0.02058224 RMS(Int)= 0.00031081 Iteration 2 RMS(Cart)= 0.00038830 RMS(Int)= 0.00006632 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 0.00036 0.00162 0.00006 0.00164 2.89894 R2 2.90772 0.00007 -0.00010 -0.00039 -0.00053 2.90720 R3 2.09315 -0.00036 -0.00225 0.00005 -0.00220 2.09095 R4 2.08894 0.00026 0.00188 -0.00012 0.00177 2.09071 R5 2.91626 0.00045 0.00025 0.00038 0.00064 2.91690 R6 2.09097 -0.00023 -0.00013 -0.00033 -0.00047 2.09050 R7 2.09026 0.00046 0.00204 -0.00001 0.00203 2.09229 R8 2.94629 0.00002 0.00153 -0.00022 0.00131 2.94760 R9 2.84799 -0.00019 -0.00042 0.00024 -0.00020 2.84778 R10 2.12257 -0.00044 -0.00135 -0.00031 -0.00166 2.12091 R11 2.91906 0.00016 -0.00030 0.00007 -0.00021 2.91885 R12 2.84881 -0.00031 -0.00131 -0.00032 -0.00165 2.84716 R13 2.12264 -0.00018 0.00015 -0.00038 -0.00023 2.12241 R14 2.89380 0.00035 0.00061 -0.00015 0.00047 2.89427 R15 2.08872 0.00008 -0.00004 -0.00019 -0.00023 2.08848 R16 2.09284 0.00022 0.00103 -0.00024 0.00078 2.09362 R17 2.09256 -0.00024 -0.00135 0.00022 -0.00113 2.09143 R18 2.08928 0.00019 0.00095 -0.00032 0.00063 2.08991 R19 2.05754 0.00008 0.00017 0.00015 0.00031 2.05786 R20 2.53279 -0.00015 -0.00019 0.00016 -0.00001 2.53278 R21 2.53309 -0.00019 -0.00030 0.00015 -0.00012 2.53297 R22 2.05706 0.00015 0.00032 0.00030 0.00062 2.05768 R23 2.76155 -0.00026 -0.00046 -0.00011 -0.00053 2.76102 R24 2.05618 -0.00003 -0.00004 -0.00001 -0.00005 2.05613 R25 2.05651 -0.00005 0.00012 -0.00014 -0.00002 2.05649 A1 1.96615 0.00000 0.00140 0.00051 0.00148 1.96762 A2 1.91163 0.00004 0.00268 -0.00004 0.00275 1.91438 A3 1.90855 -0.00007 -0.00487 0.00017 -0.00457 1.90397 A4 1.90774 -0.00002 0.00225 -0.00076 0.00161 1.90935 A5 1.92138 0.00001 -0.00202 -0.00051 -0.00241 1.91897 A6 1.84443 0.00005 0.00055 0.00064 0.00114 1.84556 A7 1.94409 0.00007 0.00733 0.00058 0.00765 1.95174 A8 1.91129 0.00010 -0.00052 0.00022 -0.00020 1.91109 A9 1.92648 -0.00013 -0.00387 0.00008 -0.00376 1.92273 A10 1.92105 0.00002 -0.00121 -0.00014 -0.00131 1.91973 A11 1.91018 -0.00007 -0.00101 -0.00123 -0.00215 1.90803 A12 1.84841 0.00001 -0.00118 0.00049 -0.00073 1.84768 A13 1.95417 -0.00004 0.00214 0.00023 0.00230 1.95647 A14 1.89888 -0.00005 -0.00297 -0.00024 -0.00314 1.89574 A15 1.87910 0.00004 -0.00060 0.00038 -0.00020 1.87890 A16 2.00321 0.00005 -0.00043 -0.00046 -0.00087 2.00234 A17 1.85807 -0.00007 -0.00044 -0.00045 -0.00090 1.85717 A18 1.86399 0.00008 0.00239 0.00060 0.00299 1.86698 A19 1.95067 0.00007 -0.00119 0.00003 -0.00124 1.94942 A20 2.01056 -0.00022 -0.00036 -0.00023 -0.00060 2.00997 A21 1.85986 -0.00014 -0.00344 -0.00014 -0.00357 1.85629 A22 1.89985 0.00010 0.00200 0.00046 0.00254 1.90239 A23 1.88359 -0.00005 -0.00202 0.00031 -0.00173 1.88185 A24 1.85243 0.00024 0.00506 -0.00043 0.00462 1.85705 A25 1.94663 0.00010 -0.00443 -0.00020 -0.00478 1.94185 A26 1.91741 -0.00003 0.00099 -0.00008 0.00098 1.91839 A27 1.91200 0.00002 0.00235 0.00003 0.00241 1.91441 A28 1.91924 0.00001 0.00326 -0.00016 0.00316 1.92240 A29 1.91539 -0.00010 -0.00104 0.00031 -0.00071 1.91467 A30 1.85075 -0.00002 -0.00093 0.00012 -0.00083 1.84992 A31 1.95889 0.00000 -0.00362 -0.00040 -0.00437 1.95453 A32 1.91268 -0.00001 0.00218 -0.00024 0.00202 1.91469 A33 1.91894 0.00001 -0.00040 0.00001 -0.00027 1.91867 A34 1.91267 0.00001 0.00066 -0.00027 0.00050 1.91318 A35 1.91169 -0.00004 0.00146 0.00040 0.00196 1.91365 A36 1.84555 0.00003 -0.00004 0.00055 0.00046 1.84601 A37 2.00125 -0.00004 0.00029 -0.00035 -0.00003 2.00122 A38 2.16055 0.00005 -0.00005 0.00032 0.00022 2.16077 A39 2.12137 -0.00001 -0.00025 0.00002 -0.00021 2.12117 A40 2.15541 0.00020 0.00063 0.00021 0.00080 2.15621 A41 2.00566 -0.00006 -0.00044 0.00013 -0.00029 2.00537 A42 2.12196 -0.00014 -0.00019 -0.00035 -0.00052 2.12144 A43 2.11109 0.00001 -0.00007 -0.00017 -0.00023 2.11086 A44 2.13200 -0.00004 -0.00048 0.00022 -0.00027 2.13173 A45 2.04008 0.00003 0.00057 -0.00006 0.00051 2.04059 A46 2.11216 -0.00010 0.00002 -0.00036 -0.00034 2.11182 A47 2.13119 0.00003 -0.00040 0.00033 -0.00007 2.13112 A48 2.03981 0.00006 0.00038 0.00004 0.00042 2.04024 D1 -0.81442 0.00015 0.03626 0.00698 0.04326 -0.77116 D2 -2.94348 0.00002 0.03334 0.00662 0.03996 -2.90352 D3 1.31132 0.00003 0.03730 0.00586 0.04312 1.35444 D4 1.31276 0.00015 0.04198 0.00632 0.04830 1.36106 D5 -0.81630 0.00002 0.03906 0.00597 0.04500 -0.77131 D6 -2.84469 0.00002 0.04302 0.00520 0.04816 -2.79653 D7 -2.95685 0.00019 0.04142 0.00716 0.04863 -2.90822 D8 1.19727 0.00006 0.03850 0.00680 0.04533 1.24260 D9 -0.83111 0.00007 0.04246 0.00603 0.04849 -0.78262 D10 -0.18213 -0.00006 -0.04314 -0.00859 -0.05173 -0.23386 D11 1.94718 -0.00006 -0.04322 -0.00937 -0.05262 1.89456 D12 -2.31462 -0.00002 -0.04224 -0.00883 -0.05105 -2.36567 D13 -2.31150 -0.00009 -0.04909 -0.00834 -0.05740 -2.36890 D14 -0.18220 -0.00009 -0.04917 -0.00912 -0.05829 -0.24049 D15 1.83919 -0.00005 -0.04819 -0.00858 -0.05672 1.78247 D16 1.95309 -0.00014 -0.04992 -0.00839 -0.05833 1.89476 D17 -2.20079 -0.00014 -0.05000 -0.00916 -0.05922 -2.26001 D18 -0.17939 -0.00010 -0.04901 -0.00863 -0.05766 -0.23705 D19 1.01056 -0.00006 -0.00873 0.00072 -0.00812 1.00244 D20 -3.03993 -0.00006 -0.01000 0.00011 -0.00998 -3.04991 D21 -1.02597 0.00003 -0.00903 0.00089 -0.00819 -1.03416 D22 3.13397 0.00012 -0.00534 0.00128 -0.00412 3.12985 D23 -0.91652 0.00012 -0.00661 0.00067 -0.00599 -0.92251 D24 1.09744 0.00021 -0.00564 0.00146 -0.00419 1.09324 D25 -1.12461 0.00010 -0.00804 0.00108 -0.00698 -1.13159 D26 1.10809 0.00010 -0.00932 0.00048 -0.00885 1.09924 D27 3.12205 0.00019 -0.00834 0.00126 -0.00706 3.11499 D28 -0.17661 -0.00007 -0.00698 -0.00542 -0.01240 -0.18901 D29 2.00360 -0.00004 -0.00553 -0.00496 -0.01046 1.99315 D30 -2.23038 0.00004 -0.00179 -0.00572 -0.00748 -2.23786 D31 -2.35249 -0.00001 -0.00437 -0.00493 -0.00933 -2.36182 D32 -0.17228 0.00002 -0.00293 -0.00446 -0.00739 -0.17967 D33 1.87693 0.00011 0.00082 -0.00523 -0.00441 1.87251 D34 1.87256 -0.00009 -0.00680 -0.00510 -0.01194 1.86062 D35 -2.23041 -0.00006 -0.00536 -0.00464 -0.01000 -2.24041 D36 -0.18121 0.00002 -0.00161 -0.00540 -0.00702 -0.18823 D37 1.03490 0.00008 0.00542 0.00294 0.00839 1.04330 D38 -2.10064 0.00008 0.00698 0.00311 0.01011 -2.09053 D39 -3.04359 0.00002 0.00552 0.00272 0.00823 -3.03536 D40 0.10405 0.00002 0.00708 0.00288 0.00995 0.11400 D41 -0.98881 0.00002 0.00635 0.00230 0.00864 -0.98017 D42 2.15883 0.00002 0.00790 0.00247 0.01036 2.16919 D43 -0.81630 0.00014 0.00073 0.00373 0.00453 -0.81177 D44 -2.94898 0.00007 -0.00109 0.00413 0.00306 -2.94592 D45 1.30779 0.00010 -0.00190 0.00401 0.00211 1.30990 D46 -3.05677 0.00028 0.00054 0.00366 0.00426 -3.05250 D47 1.09374 0.00022 -0.00128 0.00406 0.00280 1.09654 D48 -0.93267 0.00024 -0.00209 0.00393 0.00185 -0.93083 D49 1.22318 -0.00003 -0.00537 0.00377 -0.00157 1.22162 D50 -0.90950 -0.00009 -0.00719 0.00417 -0.00303 -0.91253 D51 -2.93591 -0.00007 -0.00800 0.00404 -0.00398 -2.93989 D52 0.14691 -0.00005 -0.00415 0.00424 0.00010 0.14701 D53 -3.01333 -0.00004 -0.00425 0.00369 -0.00054 -3.01387 D54 2.35333 -0.00002 -0.00435 0.00449 0.00009 2.35341 D55 -0.80691 -0.00002 -0.00445 0.00394 -0.00056 -0.80746 D56 -1.90648 0.00009 -0.00312 0.00484 0.00173 -1.90474 D57 1.21647 0.00009 -0.00322 0.00429 0.00109 1.21756 D58 1.02299 -0.00005 0.02730 0.00403 0.03126 1.05425 D59 -1.10632 -0.00005 0.02651 0.00479 0.03128 -1.07504 D60 -3.12360 -0.00006 0.02535 0.00405 0.02933 -3.09427 D61 -3.12857 -0.00001 0.02781 0.00367 0.03145 -3.09712 D62 1.02531 0.00000 0.02702 0.00444 0.03148 1.05678 D63 -0.99197 -0.00002 0.02586 0.00369 0.02953 -0.96244 D64 -1.09914 -0.00008 0.02796 0.00391 0.03187 -1.06728 D65 3.05473 -0.00007 0.02717 0.00467 0.03189 3.08662 D66 1.03746 -0.00009 0.02602 0.00393 0.02994 1.06739 D67 0.01209 -0.00002 -0.00418 -0.00038 -0.00455 0.00754 D68 -3.13654 0.00000 -0.00365 0.00133 -0.00232 -3.13886 D69 -3.12306 -0.00002 -0.00252 -0.00020 -0.00272 -3.12578 D70 0.01150 0.00000 -0.00200 0.00151 -0.00048 0.01101 D71 -0.03257 0.00004 0.00768 -0.00176 0.00591 -0.02666 D72 3.11501 0.00004 0.00429 -0.00011 0.00417 3.11918 D73 3.12887 0.00003 0.00778 -0.00119 0.00659 3.13546 D74 -0.00674 0.00003 0.00439 0.00046 0.00485 -0.00188 D75 -0.05474 -0.00002 -0.00359 -0.00035 -0.00394 -0.05869 D76 3.09353 -0.00004 -0.00408 -0.00198 -0.00606 3.08747 D77 3.08116 -0.00002 -0.00037 -0.00192 -0.00229 3.07887 D78 -0.05375 -0.00004 -0.00087 -0.00355 -0.00441 -0.05816 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.101840 0.001800 NO RMS Displacement 0.020573 0.001200 NO Predicted change in Energy=-2.640377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.290988 -1.272324 0.028961 2 6 0 -2.801505 -1.036503 0.310297 3 6 0 -2.196436 0.014384 -0.644743 4 6 0 -2.946526 1.379723 -0.565963 5 6 0 -4.260313 1.263837 0.237960 6 6 0 -5.068650 0.036388 -0.192976 7 1 0 -0.173966 -0.838331 -0.550724 8 1 0 -4.404196 -1.922230 -0.859359 9 1 0 -2.252400 -1.992373 0.217683 10 6 0 -0.712700 0.094922 -0.393678 11 6 0 -2.135737 2.525400 -0.018194 12 1 0 -4.863018 2.181123 0.108532 13 1 0 -5.345176 0.129669 -1.260544 14 6 0 -0.820040 2.451095 0.226874 15 6 0 -0.082641 1.210193 0.000752 16 1 0 -2.696053 3.443381 0.152132 17 1 0 -0.252606 3.299598 0.603614 18 1 0 0.991732 1.237815 0.171739 19 1 0 -3.212696 1.655763 -1.621606 20 1 0 -2.331259 -0.361354 -1.693686 21 1 0 -2.658554 -0.705536 1.357150 22 1 0 -4.733568 -1.836118 0.871744 23 1 0 -6.023958 0.006262 0.363411 24 1 0 -4.031312 1.199207 1.320002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534053 0.000000 3 C 2.548852 1.543559 0.000000 4 C 3.032304 2.574298 1.559805 0.000000 5 C 2.544943 2.724870 2.569024 1.544590 0.000000 6 C 1.538422 2.558187 2.907609 2.539110 1.531582 7 H 4.180221 2.772109 2.196895 3.550645 4.662548 8 H 1.106484 2.172838 2.944612 3.621295 3.372808 9 H 2.170236 1.106246 2.184945 3.530855 3.825575 10 C 3.853846 2.477663 1.506982 2.582707 3.788256 11 C 4.366926 3.638449 2.588716 1.506654 2.484145 12 H 3.501407 3.826704 3.517505 2.184062 1.105179 13 H 2.177090 3.209012 3.210461 2.792597 2.169971 14 C 5.094163 4.012045 2.931167 2.509656 3.639393 15 C 4.886089 3.540577 2.512917 2.924336 4.184744 16 H 4.979645 4.483915 3.555650 2.199337 2.684155 17 H 6.127090 5.038323 4.016155 3.508709 4.509960 18 H 5.850497 4.424971 3.511103 4.009266 5.252527 19 H 3.529983 3.339105 2.163601 1.123132 2.170044 20 H 2.763678 2.166311 1.122335 2.163714 3.177066 21 H 2.179489 1.107193 2.177020 2.851245 2.774283 22 H 1.106356 2.165057 3.487281 3.949956 3.199277 23 H 2.179409 3.387385 3.958076 3.495814 2.169718 24 H 2.800479 2.744144 2.937822 2.183165 1.107896 6 7 8 9 10 6 C 0.000000 7 H 4.985082 0.000000 8 H 2.172959 4.377777 0.000000 9 H 3.495107 2.498429 2.407315 0.000000 10 C 4.360964 1.088971 4.232364 2.664815 0.000000 11 C 3.850676 3.930244 5.063090 4.525430 2.841346 12 H 2.175564 5.615953 4.240853 4.923952 4.672215 13 H 1.106738 5.308698 2.292745 4.031560 4.713014 14 C 4.904872 3.441277 5.757781 4.668634 2.438884 15 C 5.125976 2.123421 5.406265 3.874447 1.340290 16 H 4.166043 5.018763 5.721070 5.454222 3.929857 17 H 5.871744 4.296642 6.829603 5.670368 3.387658 18 H 6.189077 2.488210 6.337593 4.578276 2.128612 19 H 2.847442 4.074453 3.847431 4.196909 3.192807 20 H 3.147005 2.487525 2.725711 2.513915 2.125545 21 H 2.960051 3.135410 3.072543 1.766152 2.737239 22 H 2.179951 4.879443 1.764262 2.570682 4.636549 23 H 1.105932 5.980918 2.799621 4.270881 5.365679 24 H 2.171938 4.746609 3.825183 3.816518 3.894783 11 12 13 14 15 11 C 0.000000 12 H 2.751844 0.000000 13 H 4.193263 2.513027 0.000000 14 C 1.340388 4.053710 5.298894 0.000000 15 C 2.438305 4.879172 5.518393 1.461070 0.000000 16 H 1.088877 2.508173 4.471486 2.123593 3.440925 17 H 2.128899 4.769905 6.281544 1.088059 2.181271 18 H 3.387479 5.930592 6.590585 2.181193 1.088245 19 H 2.118263 2.448049 2.647036 3.126377 3.553564 20 H 3.343479 4.015219 3.084220 3.725882 3.224463 21 H 3.550191 3.840769 3.842892 3.823869 3.484991 22 H 5.153984 4.091146 2.963956 5.840527 5.627589 23 H 4.648649 2.478460 1.764427 5.751227 6.072908 24 H 2.672595 1.767358 3.086966 3.615857 4.163237 16 17 18 19 20 16 H 0.000000 17 H 2.488965 0.000000 18 H 4.297053 2.446598 0.000000 19 H 2.570728 4.051658 4.589987 0.000000 20 H 4.244541 4.795931 4.132725 2.202473 0.000000 21 H 4.320531 4.732600 4.301906 3.841327 3.087585 22 H 5.704596 6.821033 6.535911 4.552261 3.811489 23 H 4.788880 6.649230 7.125543 3.816325 4.242972 24 H 2.860622 4.382178 5.152764 3.087334 3.795767 21 22 23 24 21 H 0.000000 22 H 2.412368 0.000000 23 H 3.580519 2.306051 0.000000 24 H 2.348167 3.147585 2.511736 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 -2.381550 0.819243 -0.159977 2 6 0 -0.967617 1.330813 -0.463967 3 6 0 0.074538 0.755052 0.518370 4 6 0 0.090188 -0.804650 0.509613 5 6 0 -1.111337 -1.383316 -0.269643 6 6 0 -2.417825 -0.691158 0.130048 7 1 0 1.419258 2.483855 0.347152 8 1 0 -2.799233 1.369541 0.704326 9 1 0 -0.957699 2.436177 -0.420932 10 6 0 1.407320 1.400370 0.238635 11 6 0 1.358774 -1.429655 -0.010064 12 1 0 -1.186985 -2.471370 -0.091219 13 1 0 -2.613573 -0.859885 1.206190 14 6 0 2.469181 -0.731551 -0.286265 15 6 0 2.503411 0.720204 -0.125144 16 1 0 1.320543 -2.511010 -0.131981 17 1 0 3.379897 -1.209324 -0.641515 18 1 0 3.453425 1.214690 -0.318110 19 1 0 -0.006929 -1.127966 1.580809 20 1 0 -0.227640 1.063261 1.554388 21 1 0 -0.680305 1.065661 -1.499834 22 1 0 -3.043329 1.055523 -1.014520 23 1 0 -3.264972 -1.157804 -0.406301 24 1 0 -0.942958 -1.263462 -1.358089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5716143 1.1239767 0.8484381 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 305.5462395058 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000099 0.000302 Ang= 0.04 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) = 0.146552098564E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0004 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 -0.000018730 -0.000127461 -0.000065511 2 6 0.000068943 -0.000510736 0.000039230 3 6 0.000094923 0.000084537 -0.000358105 4 6 0.000099073 0.000166845 -0.000053978 5 6 0.000001958 -0.000042073 0.000092723 6 6 -0.000075772 -0.000113641 0.000098951 7 1 0.000003609 -0.000004034 -0.000073816 8 1 -0.000034672 0.000005769 0.000009587 9 1 0.000050049 0.000179700 0.000110122 10 6 -0.000026207 0.000064132 -0.000048561 11 6 0.000087196 -0.000336268 0.000099044 12 1 -0.000099477 -0.000076330 -0.000221942 13 1 0.000080611 0.000044246 -0.000024578 14 6 -0.000034150 0.000055249 -0.000087406 15 6 0.000029559 -0.000068894 0.000060735 16 1 -0.000019409 0.000023696 0.000121213 17 1 -0.000015131 -0.000013257 0.000010768 18 1 -0.000032207 0.000004720 -0.000029986 19 1 0.000140847 0.000118429 0.000096661 20 1 -0.000180054 0.000092455 0.000133856 21 1 -0.000140844 0.000166116 0.000033291 22 1 0.000037085 0.000083307 0.000063952 23 1 0.000015988 -0.000032575 -0.000006392 24 1 -0.000033188 0.000236068 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510736 RMS 0.000120054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264882 RMS 0.000059663 Search for a local minimum. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -5.04D-05 DEPred=-2.64D-05 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D+00 7.2220D-01 Trust test= 1.91D+00 RLast= 2.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00073 0.00570 0.00620 0.01651 0.01830 Eigenvalues --- 0.02179 0.02327 0.02400 0.02500 0.02724 Eigenvalues --- 0.03621 0.04422 0.04599 0.05081 0.05509 Eigenvalues --- 0.05744 0.06095 0.06144 0.06381 0.06545 Eigenvalues --- 0.06928 0.06965 0.07914 0.08386 0.09165 Eigenvalues --- 0.09285 0.09382 0.09489 0.10128 0.11267 Eigenvalues --- 0.12798 0.13660 0.15945 0.15994 0.16001 Eigenvalues --- 0.16079 0.16527 0.18667 0.20089 0.21177 Eigenvalues --- 0.22005 0.28243 0.33392 0.33657 0.33714 Eigenvalues --- 0.33792 0.35040 0.36762 0.37158 0.37220 Eigenvalues --- 0.37226 0.37230 0.37231 0.37305 0.37485 Eigenvalues --- 0.37810 0.38749 0.41109 0.41438 0.44618 Eigenvalues --- 0.45837 0.51177 0.54000 0.55219 0.57189 Eigenvalues --- 0.67253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.81845397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46463 -0.31834 -0.69150 1.09705 -0.55184 Iteration 1 RMS(Cart)= 0.01387162 RMS(Int)= 0.00011249 Iteration 2 RMS(Cart)= 0.00014757 RMS(Int)= 0.00001750 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 0.00002 0.00068 0.00007 0.00074 2.89968 R2 2.90720 0.00003 -0.00023 -0.00005 -0.00028 2.90692 R3 2.09095 -0.00001 -0.00118 0.00011 -0.00107 2.08988 R4 2.09071 -0.00001 0.00093 -0.00007 0.00085 2.09156 R5 2.91690 0.00026 0.00046 0.00023 0.00070 2.91760 R6 2.09050 -0.00014 -0.00042 -0.00024 -0.00065 2.08985 R7 2.09229 0.00006 0.00124 -0.00010 0.00114 2.09343 R8 2.94760 -0.00005 0.00073 -0.00013 0.00057 2.94818 R9 2.84778 -0.00005 -0.00019 0.00002 -0.00018 2.84761 R10 2.12091 -0.00013 -0.00116 -0.00001 -0.00117 2.11974 R11 2.91885 0.00005 0.00001 0.00000 0.00000 2.91885 R12 2.84716 -0.00012 -0.00097 -0.00010 -0.00108 2.84608 R13 2.12241 -0.00010 -0.00044 0.00012 -0.00032 2.12209 R14 2.89427 0.00008 0.00038 -0.00005 0.00036 2.89463 R15 2.08848 0.00002 0.00000 -0.00005 -0.00005 2.08843 R16 2.09362 -0.00002 0.00048 -0.00023 0.00025 2.09387 R17 2.09143 0.00001 -0.00064 0.00015 -0.00049 2.09094 R18 2.08991 -0.00002 0.00042 -0.00016 0.00025 2.09016 R19 2.05786 0.00002 0.00020 -0.00001 0.00020 2.05805 R20 2.53278 -0.00007 -0.00006 -0.00001 -0.00007 2.53271 R21 2.53297 -0.00006 -0.00014 0.00006 -0.00007 2.53290 R22 2.05768 0.00005 0.00049 -0.00001 0.00049 2.05817 R23 2.76102 -0.00002 -0.00023 0.00009 -0.00012 2.76090 R24 2.05613 -0.00001 -0.00002 -0.00003 -0.00005 2.05608 R25 2.05649 -0.00004 -0.00013 0.00000 -0.00013 2.05636 A1 1.96762 -0.00002 0.00053 0.00020 0.00064 1.96826 A2 1.91438 0.00001 0.00126 0.00001 0.00128 1.91566 A3 1.90397 0.00000 -0.00226 0.00006 -0.00216 1.90181 A4 1.90935 -0.00001 0.00085 -0.00030 0.00058 1.90993 A5 1.91897 0.00000 -0.00112 -0.00018 -0.00129 1.91768 A6 1.84556 0.00002 0.00077 0.00021 0.00097 1.84653 A7 1.95174 0.00000 0.00308 0.00035 0.00336 1.95510 A8 1.91109 0.00005 0.00038 0.00001 0.00043 1.91152 A9 1.92273 -0.00002 -0.00183 -0.00007 -0.00188 1.92084 A10 1.91973 0.00001 -0.00034 -0.00001 -0.00035 1.91938 A11 1.90803 -0.00005 -0.00120 -0.00064 -0.00180 1.90623 A12 1.84768 0.00002 -0.00029 0.00035 0.00005 1.84773 A13 1.95647 -0.00002 0.00094 0.00012 0.00103 1.95750 A14 1.89574 -0.00002 -0.00154 -0.00009 -0.00160 1.89414 A15 1.87890 0.00004 0.00011 0.00006 0.00018 1.87908 A16 2.00234 0.00001 -0.00028 -0.00047 -0.00076 2.00158 A17 1.85717 -0.00003 -0.00070 0.00003 -0.00067 1.85651 A18 1.86698 0.00001 0.00159 0.00039 0.00199 1.86897 A19 1.94942 0.00002 -0.00015 -0.00004 -0.00023 1.94919 A20 2.00997 -0.00005 -0.00062 -0.00012 -0.00075 2.00921 A21 1.85629 -0.00002 -0.00208 0.00017 -0.00189 1.85440 A22 1.90239 0.00002 0.00104 0.00014 0.00123 1.90362 A23 1.88185 -0.00002 -0.00081 0.00021 -0.00062 1.88124 A24 1.85705 0.00004 0.00264 -0.00035 0.00228 1.85933 A25 1.94185 0.00003 -0.00128 -0.00007 -0.00137 1.94048 A26 1.91839 -0.00001 0.00006 -0.00018 -0.00010 1.91828 A27 1.91441 -0.00001 0.00108 0.00007 0.00114 1.91556 A28 1.92240 -0.00003 0.00109 0.00011 0.00120 1.92360 A29 1.91467 0.00001 -0.00037 -0.00011 -0.00048 1.91420 A30 1.84992 0.00001 -0.00053 0.00019 -0.00034 1.84959 A31 1.95453 0.00004 -0.00139 -0.00053 -0.00196 1.95256 A32 1.91469 -0.00002 0.00096 0.00003 0.00098 1.91567 A33 1.91867 -0.00001 -0.00030 -0.00007 -0.00034 1.91832 A34 1.91318 -0.00003 0.00014 -0.00007 0.00010 1.91327 A35 1.91365 -0.00001 0.00038 0.00039 0.00077 1.91442 A36 1.84601 0.00003 0.00032 0.00030 0.00061 1.84663 A37 2.00122 -0.00003 -0.00019 0.00004 -0.00013 2.00110 A38 2.16077 0.00003 0.00020 -0.00006 0.00010 2.16087 A39 2.12117 0.00000 -0.00002 0.00001 0.00001 2.12118 A40 2.15621 0.00005 0.00070 -0.00027 0.00041 2.15662 A41 2.00537 0.00001 -0.00023 0.00035 0.00013 2.00550 A42 2.12144 -0.00006 -0.00048 -0.00009 -0.00055 2.12089 A43 2.11086 0.00000 -0.00012 -0.00012 -0.00025 2.11061 A44 2.13173 0.00000 -0.00025 0.00014 -0.00011 2.13163 A45 2.04059 0.00001 0.00037 -0.00002 0.00036 2.04095 A46 2.11182 -0.00005 -0.00037 -0.00006 -0.00044 2.11138 A47 2.13112 0.00002 -0.00001 0.00009 0.00008 2.13120 A48 2.04024 0.00002 0.00039 -0.00003 0.00036 2.04060 D1 -0.77116 0.00005 0.01726 0.00743 0.02468 -0.74647 D2 -2.90352 0.00001 0.01539 0.00719 0.02258 -2.88095 D3 1.35444 -0.00003 0.01656 0.00680 0.02335 1.37779 D4 1.36106 0.00004 0.01962 0.00718 0.02679 1.38785 D5 -0.77131 -0.00001 0.01775 0.00695 0.02469 -0.74662 D6 -2.79653 -0.00005 0.01892 0.00656 0.02546 -2.77107 D7 -2.90822 0.00007 0.01997 0.00748 0.02745 -2.88077 D8 1.24260 0.00003 0.01810 0.00724 0.02534 1.26794 D9 -0.78262 -0.00001 0.01927 0.00685 0.02612 -0.75650 D10 -0.23386 -0.00003 -0.01972 -0.00953 -0.02927 -0.26313 D11 1.89456 -0.00005 -0.01982 -0.00995 -0.02978 1.86477 D12 -2.36567 -0.00003 -0.01905 -0.00961 -0.02868 -2.39434 D13 -2.36890 -0.00002 -0.02230 -0.00945 -0.03176 -2.40067 D14 -0.24049 -0.00004 -0.02240 -0.00988 -0.03228 -0.27277 D15 1.78247 -0.00002 -0.02163 -0.00954 -0.03117 1.75130 D16 1.89476 -0.00004 -0.02308 -0.00943 -0.03253 1.86223 D17 -2.26001 -0.00006 -0.02318 -0.00986 -0.03305 -2.29306 D18 -0.23705 -0.00004 -0.02241 -0.00952 -0.03194 -0.26899 D19 1.00244 0.00004 -0.00320 0.00192 -0.00131 1.00114 D20 -3.04991 0.00003 -0.00407 0.00133 -0.00278 -3.05270 D21 -1.03416 0.00006 -0.00294 0.00178 -0.00118 -1.03534 D22 3.12985 0.00010 -0.00088 0.00217 0.00127 3.13112 D23 -0.92251 0.00009 -0.00176 0.00157 -0.00021 -0.92272 D24 1.09324 0.00012 -0.00062 0.00203 0.00140 1.09464 D25 -1.13159 0.00010 -0.00212 0.00222 0.00009 -1.13149 D26 1.09924 0.00009 -0.00300 0.00162 -0.00138 1.09786 D27 3.11499 0.00012 -0.00186 0.00208 0.00022 3.11521 D28 -0.18901 -0.00009 -0.00602 -0.00738 -0.01341 -0.20242 D29 1.99315 -0.00008 -0.00522 -0.00732 -0.01253 1.98062 D30 -2.23786 -0.00007 -0.00370 -0.00772 -0.01141 -2.24927 D31 -2.36182 -0.00006 -0.00447 -0.00699 -0.01147 -2.37329 D32 -0.17967 -0.00005 -0.00366 -0.00692 -0.01059 -0.19026 D33 1.87251 -0.00004 -0.00215 -0.00732 -0.00947 1.86304 D34 1.86062 -0.00006 -0.00580 -0.00722 -0.01304 1.84758 D35 -2.24041 -0.00005 -0.00500 -0.00716 -0.01216 -2.25257 D36 -0.18823 -0.00004 -0.00349 -0.00755 -0.01105 -0.19927 D37 1.04330 0.00007 0.00461 0.00413 0.00875 1.05205 D38 -2.09053 0.00006 0.00550 0.00481 0.01032 -2.08021 D39 -3.03536 0.00004 0.00438 0.00386 0.00824 -3.02712 D40 0.11400 0.00004 0.00527 0.00454 0.00981 0.12380 D41 -0.98017 0.00002 0.00442 0.00389 0.00831 -0.97186 D42 2.16919 0.00001 0.00531 0.00457 0.00987 2.17906 D43 -0.81177 0.00012 0.00389 0.00517 0.00906 -0.80272 D44 -2.94592 0.00014 0.00333 0.00520 0.00852 -2.93739 D45 1.30990 0.00014 0.00330 0.00503 0.00833 1.31823 D46 -3.05250 0.00014 0.00400 0.00525 0.00926 -3.04324 D47 1.09654 0.00017 0.00344 0.00528 0.00873 1.10527 D48 -0.93083 0.00017 0.00342 0.00511 0.00853 -0.92230 D49 1.22162 0.00010 0.00078 0.00548 0.00626 1.22788 D50 -0.91253 0.00012 0.00023 0.00551 0.00573 -0.90680 D51 -2.93989 0.00012 0.00020 0.00534 0.00554 -2.93436 D52 0.14701 0.00004 -0.00050 0.00544 0.00494 0.15195 D53 -3.01387 0.00005 -0.00065 0.00470 0.00406 -3.00981 D54 2.35341 0.00006 -0.00031 0.00541 0.00508 2.35849 D55 -0.80746 0.00006 -0.00046 0.00468 0.00419 -0.80327 D56 -1.90474 0.00007 0.00063 0.00554 0.00618 -1.89857 D57 1.21756 0.00007 0.00048 0.00480 0.00529 1.22286 D58 1.05425 -0.00002 0.01050 0.00416 0.01462 1.06887 D59 -1.07504 0.00000 0.01012 0.00453 0.01463 -1.06041 D60 -3.09427 -0.00001 0.00944 0.00399 0.01340 -3.08087 D61 -3.09712 -0.00003 0.01045 0.00396 0.01440 -3.08272 D62 1.05678 -0.00001 0.01008 0.00433 0.01440 1.07119 D63 -0.96244 -0.00003 0.00939 0.00379 0.01317 -0.94927 D64 -1.06728 -0.00003 0.01022 0.00419 0.01441 -1.05287 D65 3.08662 -0.00001 0.00985 0.00456 0.01441 3.10104 D66 1.06739 -0.00002 0.00916 0.00402 0.01318 1.08058 D67 0.00754 0.00000 -0.00237 0.00018 -0.00218 0.00535 D68 -3.13886 0.00000 -0.00142 -0.00032 -0.00173 -3.14059 D69 -3.12578 0.00000 -0.00142 0.00090 -0.00051 -3.12629 D70 0.01101 0.00000 -0.00047 0.00041 -0.00006 0.01095 D71 -0.02666 -0.00001 0.00372 -0.00071 0.00301 -0.02366 D72 3.11918 -0.00001 0.00242 -0.00064 0.00178 3.12096 D73 3.13546 -0.00002 0.00387 0.00007 0.00393 3.13939 D74 -0.00188 -0.00001 0.00257 0.00013 0.00271 0.00082 D75 -0.05869 -0.00002 -0.00243 -0.00239 -0.00482 -0.06350 D76 3.08747 -0.00002 -0.00333 -0.00192 -0.00525 3.08222 D77 3.07887 -0.00002 -0.00119 -0.00245 -0.00365 3.07522 D78 -0.05816 -0.00002 -0.00210 -0.00198 -0.00408 -0.06224 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.062181 0.001800 NO RMS Displacement 0.013869 0.001200 NO Predicted change in Energy=-1.401768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.290544 -1.271500 0.043269 2 6 0 -2.797990 -1.034561 0.309101 3 6 0 -2.199112 0.017101 -0.649579 4 6 0 -2.947024 1.383650 -0.565268 5 6 0 -4.264847 1.264680 0.231569 6 6 0 -5.065861 0.033869 -0.204092 7 1 0 -0.175730 -0.835111 -0.574658 8 1 0 -4.413354 -1.942884 -0.826911 9 1 0 -2.249194 -1.989802 0.212379 10 6 0 -0.714153 0.096416 -0.406019 11 6 0 -2.135679 2.523161 -0.007129 12 1 0 -4.869149 2.180342 0.098381 13 1 0 -5.323124 0.118598 -1.276906 14 6 0 -0.820117 2.446048 0.237599 15 6 0 -0.082825 1.207926 -0.003212 16 1 0 -2.695097 3.440554 0.170800 17 1 0 -0.252831 3.290396 0.623702 18 1 0 0.992176 1.234337 0.163531 19 1 0 -3.208459 1.664406 -1.620669 20 1 0 -2.341661 -0.357193 -1.697354 21 1 0 -2.646392 -0.702729 1.355100 22 1 0 -4.728041 -1.811541 0.904648 23 1 0 -6.030800 0.006975 0.335862 24 1 0 -4.042757 1.200853 1.315235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534445 0.000000 3 C 2.552376 1.543929 0.000000 4 C 3.037300 2.575748 1.560108 0.000000 5 C 2.543291 2.728404 2.569073 1.544591 0.000000 6 C 1.538276 2.558935 2.901206 2.538076 1.531770 7 H 4.183774 2.774358 2.196805 3.550079 4.666905 8 H 1.105917 2.173701 2.962408 3.644779 3.380962 9 H 2.170637 1.105901 2.184751 3.531555 3.828168 10 C 3.855337 2.476466 1.506889 2.582255 3.791936 11 C 4.364108 3.632636 2.587876 1.506083 2.484775 12 H 3.500434 3.830105 3.516839 2.183967 1.105151 13 H 2.177489 3.197107 3.187992 2.784356 2.170012 14 C 5.089381 4.003965 2.930613 2.509386 3.641680 15 C 4.884119 3.535309 2.512872 2.924110 4.188991 16 H 4.976462 4.478433 3.555144 2.199117 2.683698 17 H 6.119717 5.028128 4.015435 3.508277 4.511493 18 H 5.848146 4.419779 3.511001 4.008832 5.257550 19 H 3.543889 3.343190 2.162270 1.122962 2.169451 20 H 2.768370 2.166316 1.121717 2.163011 3.170151 21 H 2.178907 1.107795 2.176454 2.851521 2.784316 22 H 1.106807 2.164133 3.486408 3.942324 3.182879 23 H 2.179129 3.396553 3.956391 3.495275 2.170551 24 H 2.791384 2.749332 2.942922 2.184110 1.108030 6 7 8 9 10 6 C 0.000000 7 H 4.980545 0.000000 8 H 2.172837 4.387283 0.000000 9 H 3.493180 2.500399 2.401232 0.000000 10 C 4.356839 1.089074 4.244995 2.662907 0.000000 11 C 3.849850 3.929565 5.079903 4.519724 2.840588 12 H 2.176588 5.619086 4.250284 4.926181 4.675591 13 H 1.106478 5.281892 2.297800 4.014021 4.690581 14 C 4.903065 3.441076 5.771245 4.660436 2.438492 15 C 5.123418 2.123484 5.418447 3.868475 1.340255 16 H 4.167322 5.018389 5.738401 5.448790 3.929391 17 H 5.869879 4.296723 6.841159 5.659960 3.387426 18 H 6.186767 2.488281 6.347871 4.572082 2.128570 19 H 2.848734 4.066838 3.885147 4.199225 3.186774 20 H 3.131138 2.485982 2.750273 2.514168 2.126520 21 H 2.971109 3.137780 3.069416 1.766390 2.733810 22 H 2.179212 4.885213 1.764817 2.579864 4.633513 23 H 1.106066 5.984982 2.787495 4.278190 5.368903 24 H 2.171854 4.761380 3.822200 3.822752 3.906673 11 12 13 14 15 11 C 0.000000 12 H 2.756903 0.000000 13 H 4.189758 2.519583 0.000000 14 C 1.340351 4.060128 5.290352 0.000000 15 C 2.438046 4.885162 5.501788 1.461004 0.000000 16 H 1.089135 2.513937 4.476358 2.123453 3.440765 17 H 2.128782 4.776879 6.275388 1.088032 2.181422 18 H 3.387280 5.937533 6.572880 2.181315 1.088176 19 H 2.119394 2.445242 2.641875 3.125429 3.548821 20 H 3.346002 4.006487 3.048324 3.730590 3.228321 21 H 3.538766 3.851245 3.842776 3.807740 3.473829 22 H 5.132380 4.074937 2.973001 5.817550 5.614216 23 H 4.649818 2.475754 1.764734 5.754125 6.077472 24 H 2.670972 1.767217 3.087039 3.619008 4.173657 16 17 18 19 20 16 H 0.000000 17 H 2.488439 0.000000 18 H 4.296908 2.447280 0.000000 19 H 2.574413 4.051763 4.584067 0.000000 20 H 4.247092 4.801606 4.136463 2.200928 0.000000 21 H 4.309493 4.712656 4.290832 3.843755 3.087027 22 H 5.679427 6.792363 6.522845 4.557254 3.818423 23 H 4.789951 6.651965 7.131501 3.813227 4.228041 24 H 2.853450 4.382687 5.165084 3.087145 3.794328 21 22 23 24 21 H 0.000000 22 H 2.401174 0.000000 23 H 3.605100 2.308181 0.000000 24 H 2.361154 3.116522 2.517306 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 -2.379527 0.820716 -0.176898 2 6 0 -0.961634 1.331332 -0.465640 3 6 0 0.074366 0.752437 0.521933 4 6 0 0.090648 -0.807543 0.510267 5 6 0 -1.116255 -1.385029 -0.261521 6 6 0 -2.417354 -0.683912 0.140843 7 1 0 1.422259 2.480237 0.367508 8 1 0 -2.815806 1.386133 0.667505 9 1 0 -0.950376 2.436246 -0.420313 10 6 0 1.408507 1.397701 0.249140 11 6 0 1.356195 -1.429774 -0.018415 12 1 0 -1.195476 -2.471882 -0.077587 13 1 0 -2.601175 -0.833495 1.221643 14 6 0 2.466069 -0.731067 -0.295056 15 6 0 2.503221 0.719123 -0.121558 16 1 0 1.317225 -2.510687 -0.146180 17 1 0 3.374217 -1.207413 -0.658614 18 1 0 3.453864 1.213707 -0.310746 19 1 0 -0.000901 -1.130756 1.581806 20 1 0 -0.233939 1.057651 1.556360 21 1 0 -0.666210 1.067615 -1.500235 22 1 0 -3.024570 1.037282 -1.049847 23 1 0 -3.271651 -1.157196 -0.378347 24 1 0 -0.952876 -1.271349 -1.351527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5698202 1.1243644 0.8493259 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 305.5627958457 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000077 0.000598 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) = 0.146285476137E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0004 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 0.000121763 -0.000034245 0.000229343 2 6 -0.000036393 -0.000050291 0.000300764 3 6 -0.000215269 -0.000021773 -0.000036399 4 6 0.000085759 -0.000354290 -0.000088145 5 6 -0.000039418 -0.000102976 0.000168966 6 6 0.000015936 0.000011218 0.000313842 7 1 -0.000008021 0.000040193 -0.000081092 8 1 -0.000035224 -0.000073989 -0.000151348 9 1 0.000064791 0.000061806 0.000079594 10 6 0.000086052 -0.000089806 -0.000145000 11 6 -0.000050918 0.000068236 0.000151026 12 1 -0.000115303 -0.000126554 -0.000254938 13 1 0.000044951 0.000018987 -0.000120260 14 6 0.000027571 0.000110985 -0.000140771 15 6 0.000029200 -0.000095245 0.000117532 16 1 -0.000004426 -0.000080184 0.000177279 17 1 0.000012300 -0.000011479 -0.000006438 18 1 -0.000005958 0.000021042 -0.000028448 19 1 0.000182110 0.000373838 0.000046847 20 1 -0.000149083 -0.000041936 -0.000052595 21 1 -0.000135300 0.000095905 -0.000176585 22 1 0.000043397 0.000049378 -0.000128158 23 1 0.000071958 -0.000012177 -0.000078297 24 1 0.000009526 0.000243358 -0.000096718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373838 RMS 0.000127951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219037 RMS 0.000064618 Search for a local minimum. Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -2.67D-05 DEPred=-1.40D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D+00 4.1283D-01 Trust test= 1.90D+00 RLast= 1.38D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00044 0.00513 0.00621 0.01113 0.01821 Eigenvalues --- 0.02178 0.02341 0.02399 0.02517 0.02838 Eigenvalues --- 0.03322 0.04538 0.04580 0.05048 0.05510 Eigenvalues --- 0.05738 0.06088 0.06143 0.06375 0.06614 Eigenvalues --- 0.06921 0.06966 0.07965 0.09007 0.09151 Eigenvalues --- 0.09294 0.09395 0.09509 0.10126 0.11278 Eigenvalues --- 0.12870 0.13708 0.15944 0.15998 0.16001 Eigenvalues --- 0.16084 0.16572 0.18798 0.20107 0.21265 Eigenvalues --- 0.22003 0.28307 0.33384 0.33657 0.33714 Eigenvalues --- 0.33791 0.35137 0.36971 0.37138 0.37217 Eigenvalues --- 0.37230 0.37230 0.37255 0.37303 0.37637 Eigenvalues --- 0.37928 0.39320 0.41234 0.41739 0.44620 Eigenvalues --- 0.46711 0.51587 0.54140 0.55764 0.57204 Eigenvalues --- 0.67396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.36581847D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01767 0.99847 -1.15664 -0.14484 0.28534 Iteration 1 RMS(Cart)= 0.02668271 RMS(Int)= 0.00039785 Iteration 2 RMS(Cart)= 0.00051890 RMS(Int)= 0.00009026 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89968 -0.00014 0.00142 0.00005 0.00140 2.90108 R2 2.90692 -0.00002 -0.00049 -0.00001 -0.00050 2.90642 R3 2.08988 0.00017 -0.00245 0.00024 -0.00220 2.08768 R4 2.09156 -0.00014 0.00186 -0.00015 0.00171 2.09327 R5 2.91760 0.00007 0.00104 0.00042 0.00146 2.91907 R6 2.08985 -0.00003 -0.00103 -0.00041 -0.00144 2.08841 R7 2.09343 -0.00016 0.00263 -0.00020 0.00242 2.09585 R8 2.94818 -0.00006 0.00133 -0.00017 0.00105 2.94923 R9 2.84761 0.00005 -0.00045 0.00001 -0.00049 2.84712 R10 2.11974 0.00008 -0.00232 -0.00011 -0.00243 2.11730 R11 2.91885 -0.00002 0.00006 0.00002 0.00008 2.91893 R12 2.84608 0.00009 -0.00191 -0.00021 -0.00214 2.84395 R13 2.12209 0.00001 -0.00081 0.00011 -0.00070 2.12139 R14 2.89463 -0.00009 0.00092 -0.00010 0.00091 2.89554 R15 2.08843 -0.00001 0.00012 -0.00009 0.00002 2.08845 R16 2.09387 -0.00011 0.00110 -0.00046 0.00064 2.09451 R17 2.09094 0.00011 -0.00143 0.00032 -0.00111 2.08983 R18 2.09016 -0.00010 0.00097 -0.00034 0.00063 2.09079 R19 2.05805 -0.00003 0.00051 -0.00008 0.00043 2.05848 R20 2.53271 0.00002 -0.00006 -0.00006 -0.00008 2.53263 R21 2.53290 0.00004 -0.00020 0.00006 -0.00010 2.53280 R22 2.05817 -0.00004 0.00098 0.00002 0.00100 2.05917 R23 2.76090 0.00007 -0.00062 0.00032 -0.00023 2.76067 R24 2.05608 0.00000 -0.00004 -0.00007 -0.00011 2.05597 R25 2.05636 -0.00001 -0.00013 -0.00011 -0.00024 2.05611 A1 1.96826 -0.00004 0.00068 0.00025 0.00041 1.96867 A2 1.91566 0.00000 0.00258 -0.00003 0.00267 1.91834 A3 1.90181 0.00005 -0.00419 0.00006 -0.00396 1.89785 A4 1.90993 0.00001 0.00166 -0.00048 0.00135 1.91127 A5 1.91768 -0.00001 -0.00218 -0.00022 -0.00229 1.91540 A6 1.84653 -0.00001 0.00152 0.00042 0.00188 1.84841 A7 1.95510 -0.00003 0.00536 0.00048 0.00547 1.96056 A8 1.91152 0.00001 0.00135 -0.00001 0.00151 1.91302 A9 1.92084 0.00003 -0.00398 0.00013 -0.00380 1.91704 A10 1.91938 -0.00001 -0.00021 -0.00006 -0.00023 1.91915 A11 1.90623 -0.00002 -0.00237 -0.00118 -0.00339 1.90284 A12 1.84773 0.00002 -0.00051 0.00065 0.00008 1.84781 A13 1.95750 -0.00001 0.00129 0.00033 0.00145 1.95895 A14 1.89414 0.00000 -0.00278 -0.00016 -0.00279 1.89135 A15 1.87908 0.00004 0.00022 0.00019 0.00046 1.87953 A16 2.00158 -0.00001 -0.00029 -0.00109 -0.00140 2.00018 A17 1.85651 0.00001 -0.00148 0.00005 -0.00143 1.85508 A18 1.86897 -0.00003 0.00327 0.00079 0.00406 1.87302 A19 1.94919 -0.00002 -0.00003 -0.00013 -0.00037 1.94882 A20 2.00921 0.00004 -0.00152 -0.00028 -0.00185 2.00736 A21 1.85440 0.00006 -0.00435 0.00040 -0.00388 1.85052 A22 1.90362 -0.00001 0.00208 0.00037 0.00266 1.90628 A23 1.88124 -0.00001 -0.00177 0.00050 -0.00130 1.87994 A24 1.85933 -0.00007 0.00564 -0.00083 0.00478 1.86411 A25 1.94048 -0.00001 -0.00139 -0.00033 -0.00190 1.93859 A26 1.91828 0.00000 -0.00024 -0.00030 -0.00045 1.91784 A27 1.91556 -0.00001 0.00218 0.00008 0.00226 1.91782 A28 1.92360 -0.00005 0.00174 0.00029 0.00208 1.92568 A29 1.91420 0.00006 -0.00119 -0.00006 -0.00118 1.91301 A30 1.84959 0.00002 -0.00108 0.00036 -0.00073 1.84886 A31 1.95256 0.00005 -0.00226 -0.00111 -0.00367 1.94889 A32 1.91567 -0.00002 0.00187 0.00009 0.00200 1.91767 A33 1.91832 -0.00002 -0.00091 0.00002 -0.00075 1.91757 A34 1.91327 -0.00003 0.00045 -0.00022 0.00037 1.91364 A35 1.91442 0.00000 0.00031 0.00077 0.00113 1.91555 A36 1.84663 0.00002 0.00072 0.00054 0.00121 1.84784 A37 2.00110 -0.00001 -0.00031 0.00005 -0.00018 2.00091 A38 2.16087 0.00000 0.00038 -0.00022 0.00001 2.16088 A39 2.12118 0.00001 -0.00008 0.00015 0.00015 2.12132 A40 2.15662 -0.00005 0.00151 -0.00063 0.00077 2.15739 A41 2.00550 0.00004 -0.00049 0.00074 0.00031 2.00581 A42 2.12089 0.00001 -0.00102 -0.00014 -0.00111 2.11978 A43 2.11061 0.00000 -0.00022 -0.00025 -0.00047 2.11014 A44 2.13163 0.00002 -0.00045 0.00021 -0.00025 2.13138 A45 2.04095 -0.00002 0.00067 0.00004 0.00072 2.04166 A46 2.11138 0.00001 -0.00084 -0.00012 -0.00099 2.11039 A47 2.13120 0.00001 0.00007 0.00013 0.00021 2.13141 A48 2.04060 -0.00002 0.00078 -0.00001 0.00078 2.04138 D1 -0.74647 -0.00002 0.02882 0.01611 0.04495 -0.70152 D2 -2.88095 0.00000 0.02461 0.01587 0.04046 -2.84048 D3 1.37779 -0.00004 0.02671 0.01502 0.04167 1.41946 D4 1.38785 -0.00003 0.03327 0.01565 0.04891 1.43676 D5 -0.74662 -0.00001 0.02905 0.01541 0.04442 -0.70220 D6 -2.77107 -0.00006 0.03116 0.01456 0.04562 -2.72544 D7 -2.88077 -0.00002 0.03417 0.01618 0.05041 -2.83037 D8 1.26794 0.00000 0.02996 0.01594 0.04592 1.31386 D9 -0.75650 -0.00004 0.03206 0.01508 0.04712 -0.70938 D10 -0.26313 -0.00002 -0.03248 -0.02065 -0.05315 -0.31628 D11 1.86477 -0.00004 -0.03210 -0.02161 -0.05377 1.81100 D12 -2.39434 -0.00004 -0.03067 -0.02089 -0.05158 -2.44592 D13 -2.40067 0.00000 -0.03744 -0.02043 -0.05784 -2.45851 D14 -0.27277 -0.00002 -0.03706 -0.02140 -0.05846 -0.33123 D15 1.75130 -0.00002 -0.03563 -0.02068 -0.05627 1.69503 D16 1.86223 0.00001 -0.03898 -0.02055 -0.05958 1.80265 D17 -2.29306 -0.00001 -0.03861 -0.02151 -0.06020 -2.35326 D18 -0.26899 -0.00001 -0.03718 -0.02080 -0.05801 -0.32700 D19 1.00114 0.00010 -0.00493 0.00429 -0.00079 1.00035 D20 -3.05270 0.00009 -0.00651 0.00298 -0.00371 -3.05641 D21 -1.03534 0.00007 -0.00398 0.00393 -0.00015 -1.03549 D22 3.13112 0.00009 0.00024 0.00456 0.00472 3.13584 D23 -0.92272 0.00008 -0.00135 0.00325 0.00180 -0.92091 D24 1.09464 0.00006 0.00118 0.00420 0.00536 1.10000 D25 -1.13149 0.00010 -0.00186 0.00464 0.00276 -1.12873 D26 1.09786 0.00009 -0.00344 0.00333 -0.00016 1.09770 D27 3.11521 0.00007 -0.00091 0.00427 0.00340 3.11862 D28 -0.20242 -0.00010 -0.01136 -0.01634 -0.02774 -0.23015 D29 1.98062 -0.00010 -0.00978 -0.01618 -0.02591 1.95470 D30 -2.24927 -0.00012 -0.00659 -0.01711 -0.02367 -2.27294 D31 -2.37329 -0.00009 -0.00840 -0.01552 -0.02401 -2.39730 D32 -0.19026 -0.00009 -0.00682 -0.01536 -0.02219 -0.21244 D33 1.86304 -0.00011 -0.00363 -0.01628 -0.01994 1.84310 D34 1.84758 -0.00006 -0.01129 -0.01590 -0.02727 1.82031 D35 -2.25257 -0.00005 -0.00971 -0.01574 -0.02545 -2.27802 D36 -0.19927 -0.00007 -0.00652 -0.01667 -0.02321 -0.22248 D37 1.05205 0.00006 0.00832 0.00991 0.01830 1.07035 D38 -2.08021 0.00005 0.00968 0.01153 0.02128 -2.05893 D39 -3.02712 0.00005 0.00754 0.00939 0.01692 -3.01020 D40 0.12380 0.00004 0.00890 0.01101 0.01990 0.14370 D41 -0.97186 0.00004 0.00774 0.00935 0.01707 -0.95479 D42 2.17906 0.00003 0.00910 0.01097 0.02005 2.19911 D43 -0.80272 0.00009 0.00836 0.01163 0.02002 -0.78270 D44 -2.93739 0.00016 0.00728 0.01170 0.01897 -2.91843 D45 1.31823 0.00015 0.00745 0.01139 0.01880 1.33703 D46 -3.04324 0.00006 0.00876 0.01182 0.02066 -3.02258 D47 1.10527 0.00013 0.00768 0.01189 0.01961 1.12488 D48 -0.92230 0.00011 0.00785 0.01158 0.01944 -0.90285 D49 1.22788 0.00015 0.00199 0.01234 0.01434 1.24222 D50 -0.90680 0.00022 0.00090 0.01242 0.01329 -0.89351 D51 -2.93436 0.00020 0.00107 0.01210 0.01312 -2.92124 D52 0.15195 0.00010 0.00014 0.01096 0.01113 0.16308 D53 -3.00981 0.00010 -0.00019 0.00956 0.00941 -3.00041 D54 2.35849 0.00010 0.00067 0.01087 0.01142 2.36991 D55 -0.80327 0.00010 0.00034 0.00947 0.00969 -0.79358 D56 -1.89857 0.00005 0.00258 0.01119 0.01379 -1.88478 D57 1.22286 0.00005 0.00225 0.00979 0.01206 1.23492 D58 1.06887 0.00002 0.01612 0.00875 0.02474 1.09360 D59 -1.06041 0.00003 0.01493 0.00954 0.02441 -1.03600 D60 -3.08087 0.00003 0.01362 0.00857 0.02209 -3.05877 D61 -3.08272 -0.00003 0.01605 0.00833 0.02431 -3.05841 D62 1.07119 -0.00001 0.01486 0.00912 0.02399 1.09517 D63 -0.94927 -0.00002 0.01355 0.00815 0.02167 -0.92760 D64 -1.05287 0.00000 0.01507 0.00891 0.02394 -1.02894 D65 3.10104 0.00002 0.01388 0.00970 0.02361 3.12464 D66 1.08058 0.00002 0.01258 0.00873 0.02129 1.10187 D67 0.00535 0.00000 -0.00356 -0.00046 -0.00399 0.00136 D68 -3.14059 0.00001 -0.00149 -0.00147 -0.00295 3.13965 D69 -3.12629 -0.00001 -0.00211 0.00127 -0.00081 -3.12710 D70 0.01095 0.00000 -0.00004 0.00026 0.00023 0.01118 D71 -0.02366 -0.00005 0.00564 -0.00028 0.00533 -0.01833 D72 3.12096 -0.00003 0.00430 -0.00093 0.00336 3.12432 D73 3.13939 -0.00006 0.00598 0.00121 0.00715 -3.13665 D74 0.00082 -0.00003 0.00465 0.00055 0.00518 0.00601 D75 -0.06350 0.00000 -0.00423 -0.00561 -0.00984 -0.07334 D76 3.08222 -0.00001 -0.00619 -0.00466 -0.01083 3.07139 D77 3.07522 -0.00002 -0.00296 -0.00499 -0.00797 3.06725 D78 -0.06224 -0.00003 -0.00493 -0.00404 -0.00897 -0.07121 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.117838 0.001800 NO RMS Displacement 0.026675 0.001200 NO Predicted change in Energy=-2.740453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288920 -1.269371 0.070094 2 6 0 -2.791262 -1.029971 0.307798 3 6 0 -2.204402 0.022342 -0.658815 4 6 0 -2.947872 1.391251 -0.563872 5 6 0 -4.274284 1.266603 0.217783 6 6 0 -5.060337 0.028075 -0.224905 7 1 0 -0.179612 -0.828601 -0.622736 8 1 0 -4.428624 -1.979528 -0.764554 9 1 0 -2.242416 -1.983725 0.205554 10 6 0 -0.717112 0.099208 -0.430788 11 6 0 -2.135377 2.517818 0.015418 12 1 0 -4.882001 2.178524 0.074742 13 1 0 -5.282676 0.095714 -1.306101 14 6 0 -0.819970 2.435027 0.258842 15 6 0 -0.082983 1.203015 -0.011677 16 1 0 -2.693030 3.433634 0.209527 17 1 0 -0.252925 3.270569 0.663833 18 1 0 0.993333 1.227310 0.145812 19 1 0 -3.199098 1.681324 -1.618839 20 1 0 -2.362797 -0.349468 -1.703816 21 1 0 -2.624745 -0.694597 1.351757 22 1 0 -4.716567 -1.763914 0.964281 23 1 0 -6.041931 0.006164 0.285107 24 1 0 -4.066958 1.206590 1.304933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535186 0.000000 3 C 2.558329 1.544703 0.000000 4 C 3.046183 2.578110 1.560664 0.000000 5 C 2.540313 2.735271 2.569245 1.544633 0.000000 6 C 1.538010 2.559675 2.888715 2.536859 1.532254 7 H 4.190550 2.779777 2.196630 3.548870 4.675756 8 H 1.104752 2.175442 2.994299 3.687146 3.395021 9 H 2.171826 1.105139 2.184693 3.532725 3.833180 10 C 3.857681 2.474399 1.506631 2.581352 3.799596 11 C 4.357011 3.619735 2.585876 1.504952 2.486245 12 H 3.498536 3.836658 3.515219 2.183685 1.105162 13 H 2.178284 3.174740 3.146447 2.771394 2.170267 14 C 5.078564 3.986804 2.929129 2.508844 3.646805 15 C 4.879477 3.524638 2.512608 2.923687 4.198059 16 H 4.968356 4.465767 3.553826 2.198731 2.682621 17 H 6.103511 5.006452 4.013557 3.507398 4.515105 18 H 5.843060 4.409617 3.510681 4.007946 5.268255 19 H 3.570268 3.351026 2.159464 1.122592 2.168225 20 H 2.775415 2.166392 1.120429 2.161455 3.155632 21 H 2.177729 1.109078 2.175566 2.850405 2.802352 22 H 1.107711 2.162508 3.483693 3.926652 3.152285 23 H 2.178593 3.411882 3.951946 3.494629 2.172053 24 H 2.775694 2.761138 2.954295 2.186066 1.108368 6 7 8 9 10 6 C 0.000000 7 H 4.971282 0.000000 8 H 2.172729 4.404412 0.000000 9 H 3.489027 2.505102 2.391784 0.000000 10 C 4.348684 1.089302 4.267067 2.658965 0.000000 11 C 3.848632 3.928203 5.108176 4.506828 2.839059 12 H 2.178537 5.625100 4.266071 4.930400 4.682459 13 H 1.105891 5.230928 2.308529 3.981500 4.648716 14 C 4.899811 3.440713 5.792928 4.642366 2.437668 15 C 5.118594 2.123722 5.438750 3.855601 1.340211 16 H 4.170216 5.017627 5.767446 5.436069 3.928442 17 H 5.866416 4.296956 6.858591 5.636994 3.386916 18 H 6.182436 2.488621 6.364762 4.558990 2.128545 19 H 2.853156 4.050832 3.955170 4.204311 3.174084 20 H 3.099425 2.482862 2.794091 2.516144 2.128425 21 H 2.990021 3.145673 3.063299 1.766864 2.728856 22 H 2.177972 4.896672 1.765863 2.597192 4.627426 23 H 1.106399 5.990643 2.765415 4.289790 5.373533 24 H 2.171659 4.792637 3.816402 3.836104 3.931983 11 12 13 14 15 11 C 0.000000 12 H 2.768137 0.000000 13 H 4.185509 2.530882 0.000000 14 C 1.340301 4.074283 5.276095 0.000000 15 C 2.437573 4.897925 5.471604 1.460885 0.000000 16 H 1.089666 2.526868 4.488329 2.123205 3.440485 17 H 2.128545 4.792488 6.265679 1.087974 2.181736 18 H 3.386923 5.952261 6.540401 2.181611 1.088048 19 H 2.121796 2.438768 2.636904 3.123140 3.538633 20 H 3.350943 3.987531 2.980277 3.739754 3.235907 21 H 3.513530 3.870504 3.841015 3.774417 3.452599 22 H 5.088822 4.044931 2.988867 5.771673 5.587957 23 H 4.652129 2.471607 1.765341 5.759248 6.085195 24 H 2.667053 1.767010 3.086991 3.625782 4.195895 16 17 18 19 20 16 H 0.000000 17 H 2.487388 0.000000 18 H 4.296650 2.448757 0.000000 19 H 2.582560 4.051694 4.571280 0.000000 20 H 4.252269 4.812691 4.143787 2.197893 0.000000 21 H 4.283882 4.671328 4.270658 3.846989 3.086140 22 H 5.628397 6.735011 6.497712 4.565620 3.828789 23 H 4.792536 6.656753 7.141816 3.809576 4.197417 24 H 2.836780 4.383819 5.191391 3.086584 3.791840 21 22 23 24 21 H 0.000000 22 H 2.381028 0.000000 23 H 3.647735 2.313232 0.000000 24 H 2.386772 3.059726 2.526180 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 -2.374222 0.824256 -0.209110 2 6 0 -0.949040 1.331644 -0.470277 3 6 0 0.074260 0.747338 0.528497 4 6 0 0.091249 -0.813144 0.511728 5 6 0 -1.126856 -1.388446 -0.244008 6 6 0 -2.417054 -0.667936 0.161032 7 1 0 1.428889 2.472345 0.408026 8 1 0 -2.843253 1.417693 0.596073 9 1 0 -0.933984 2.435680 -0.423253 10 6 0 1.411259 1.391968 0.269994 11 6 0 1.350269 -1.429966 -0.035337 12 1 0 -1.214093 -2.472323 -0.046565 13 1 0 -2.580085 -0.780885 1.248993 14 6 0 2.459433 -0.730389 -0.312378 15 6 0 2.503133 0.716305 -0.114007 16 1 0 1.309200 -2.509786 -0.175598 17 1 0 3.362109 -1.203920 -0.692682 18 1 0 3.455425 1.210519 -0.294956 19 1 0 0.011291 -1.135507 1.584062 20 1 0 -0.246751 1.047046 1.559267 21 1 0 -0.638671 1.067725 -1.501816 22 1 0 -2.987072 1.002991 -1.114368 23 1 0 -3.284373 -1.151612 -0.326752 24 1 0 -0.973217 -1.289747 -1.337230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5664811 1.1251404 0.8512769 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 305.6031677549 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000725 0.000161 0.001371 Ang= 0.18 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) = 0.145997951527E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0004 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 0.000413603 0.000238169 0.000836235 2 6 -0.000212384 0.000865997 0.000842319 3 6 -0.000826025 -0.000273630 0.000682512 4 6 0.000031995 -0.001393518 -0.000173696 5 6 -0.000141523 -0.000206655 0.000328495 6 6 0.000140403 0.000276166 0.000785472 7 1 -0.000038448 0.000144326 -0.000086123 8 1 -0.000044509 -0.000269971 -0.000470255 9 1 0.000084059 -0.000178994 -0.000009861 10 6 0.000341856 -0.000377698 -0.000339413 11 6 -0.000335992 0.000894787 0.000271976 12 1 -0.000128380 -0.000243321 -0.000306769 13 1 -0.000011697 -0.000035769 -0.000332205 14 6 0.000128808 0.000218452 -0.000217701 15 6 0.000026643 -0.000165660 0.000194136 16 1 0.000034049 -0.000293858 0.000269261 17 1 0.000069864 -0.000005171 -0.000045318 18 1 0.000034550 0.000051126 -0.000013681 19 1 0.000266207 0.000905336 -0.000051841 20 1 -0.000073857 -0.000333955 -0.000455555 21 1 -0.000109176 -0.000072156 -0.000633441 22 1 0.000036902 -0.000022515 -0.000518560 23 1 0.000205832 0.000023750 -0.000230677 24 1 0.000107220 0.000254763 -0.000325312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393518 RMS 0.000391823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634460 RMS 0.000168819 Search for a local minimum. Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -2.88D-05 DEPred=-2.74D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D+00 7.6192D-01 Trust test= 1.05D+00 RLast= 2.54D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00045 0.00490 0.00620 0.01072 0.01821 Eigenvalues --- 0.02179 0.02344 0.02399 0.02520 0.02895 Eigenvalues --- 0.03304 0.04558 0.04599 0.05062 0.05514 Eigenvalues --- 0.05730 0.06100 0.06145 0.06368 0.06625 Eigenvalues --- 0.06921 0.06971 0.07968 0.09108 0.09168 Eigenvalues --- 0.09308 0.09424 0.09552 0.10126 0.11285 Eigenvalues --- 0.12887 0.13727 0.15943 0.15999 0.16004 Eigenvalues --- 0.16085 0.16578 0.18793 0.20051 0.21317 Eigenvalues --- 0.22002 0.28308 0.33393 0.33657 0.33715 Eigenvalues --- 0.33791 0.35158 0.36993 0.37148 0.37216 Eigenvalues --- 0.37230 0.37230 0.37268 0.37302 0.37658 Eigenvalues --- 0.37956 0.39473 0.41231 0.41857 0.44614 Eigenvalues --- 0.47128 0.51577 0.54276 0.55884 0.57193 Eigenvalues --- 0.67448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.44589699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69581 -2.12493 1.80666 -0.50609 0.12855 Iteration 1 RMS(Cart)= 0.01646255 RMS(Int)= 0.00012112 Iteration 2 RMS(Cart)= 0.00016480 RMS(Int)= 0.00003533 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90108 -0.00045 0.00029 0.00014 0.00045 2.90153 R2 2.90642 -0.00011 -0.00014 -0.00014 -0.00025 2.90617 R3 2.08768 0.00053 -0.00061 0.00020 -0.00041 2.08727 R4 2.09327 -0.00042 0.00043 -0.00014 0.00029 2.09356 R5 2.91907 -0.00035 0.00031 0.00021 0.00051 2.91958 R6 2.08841 0.00020 -0.00033 -0.00021 -0.00053 2.08788 R7 2.09585 -0.00063 0.00070 -0.00022 0.00048 2.09634 R8 2.94923 -0.00002 0.00023 -0.00006 0.00016 2.94939 R9 2.84712 0.00025 -0.00015 0.00011 -0.00004 2.84708 R10 2.11730 0.00055 -0.00065 0.00001 -0.00063 2.11667 R11 2.91893 -0.00017 0.00007 0.00003 0.00008 2.91901 R12 2.84395 0.00050 -0.00048 0.00000 -0.00048 2.84347 R13 2.12139 0.00022 -0.00028 0.00017 -0.00011 2.12128 R14 2.89554 -0.00043 0.00031 -0.00018 0.00014 2.89568 R15 2.08845 -0.00009 0.00006 -0.00009 -0.00003 2.08842 R16 2.09451 -0.00031 0.00031 -0.00031 0.00000 2.09451 R17 2.08983 0.00032 -0.00038 0.00021 -0.00017 2.08966 R18 2.09079 -0.00029 0.00026 -0.00027 -0.00001 2.09078 R19 2.05848 -0.00013 0.00015 -0.00012 0.00003 2.05851 R20 2.53263 0.00018 0.00004 -0.00001 0.00002 2.53265 R21 2.53280 0.00022 -0.00001 0.00004 0.00002 2.53282 R22 2.05917 -0.00022 0.00028 -0.00009 0.00019 2.05937 R23 2.76067 0.00026 -0.00013 0.00022 0.00008 2.76075 R24 2.05597 0.00002 -0.00001 -0.00006 -0.00008 2.05590 R25 2.05611 0.00003 -0.00005 -0.00007 -0.00011 2.05600 A1 1.96867 -0.00004 -0.00037 0.00023 0.00009 1.96875 A2 1.91834 -0.00003 0.00072 0.00007 0.00071 1.91905 A3 1.89785 0.00014 -0.00078 0.00014 -0.00071 1.89714 A4 1.91127 0.00004 0.00046 -0.00038 0.00001 1.91129 A5 1.91540 -0.00003 -0.00037 -0.00028 -0.00072 1.91467 A6 1.84841 -0.00006 0.00038 0.00023 0.00064 1.84906 A7 1.96056 -0.00009 0.00065 0.00043 0.00120 1.96177 A8 1.91302 -0.00006 0.00068 0.00001 0.00063 1.91365 A9 1.91704 0.00012 -0.00092 0.00010 -0.00083 1.91621 A10 1.91915 -0.00004 0.00017 -0.00011 0.00002 1.91917 A11 1.90284 0.00005 -0.00054 -0.00091 -0.00149 1.90135 A12 1.84781 0.00001 -0.00010 0.00048 0.00040 1.84821 A13 1.95895 0.00002 0.00001 0.00029 0.00032 1.95928 A14 1.89135 0.00004 -0.00047 -0.00012 -0.00061 1.89073 A15 1.87953 0.00002 0.00016 0.00006 0.00021 1.87975 A16 2.00018 -0.00005 -0.00007 -0.00117 -0.00125 1.99892 A17 1.85508 0.00009 -0.00044 0.00024 -0.00019 1.85489 A18 1.87302 -0.00012 0.00089 0.00081 0.00170 1.87472 A19 1.94882 -0.00010 -0.00005 -0.00006 -0.00007 1.94875 A20 2.00736 0.00022 -0.00056 -0.00041 -0.00099 2.00637 A21 1.85052 0.00022 -0.00108 0.00043 -0.00065 1.84987 A22 1.90628 -0.00007 0.00072 0.00034 0.00103 1.90731 A23 1.87994 0.00001 -0.00042 0.00047 0.00005 1.87998 A24 1.86411 -0.00029 0.00140 -0.00074 0.00066 1.86477 A25 1.93859 -0.00009 -0.00010 -0.00001 -0.00002 1.93856 A26 1.91784 0.00002 -0.00012 -0.00027 -0.00043 1.91741 A27 1.91782 -0.00004 0.00052 0.00001 0.00052 1.91834 A28 1.92568 -0.00009 0.00029 0.00027 0.00052 1.92620 A29 1.91301 0.00016 -0.00033 -0.00032 -0.00066 1.91235 A30 1.84886 0.00005 -0.00028 0.00033 0.00007 1.84893 A31 1.94889 0.00007 -0.00061 -0.00121 -0.00163 1.94726 A32 1.91767 -0.00003 0.00046 0.00015 0.00057 1.91824 A33 1.91757 -0.00003 -0.00017 0.00004 -0.00020 1.91737 A34 1.91364 -0.00004 0.00020 -0.00004 0.00010 1.91374 A35 1.91555 0.00003 -0.00004 0.00075 0.00065 1.91620 A36 1.84784 0.00000 0.00020 0.00041 0.00064 1.84848 A37 2.00091 0.00004 -0.00007 0.00017 0.00009 2.00101 A38 2.16088 -0.00006 -0.00001 -0.00039 -0.00038 2.16050 A39 2.12132 0.00002 0.00007 0.00020 0.00027 2.12159 A40 2.15739 -0.00026 0.00033 -0.00074 -0.00040 2.15699 A41 2.00581 0.00012 -0.00008 0.00065 0.00057 2.00638 A42 2.11978 0.00014 -0.00025 0.00006 -0.00020 2.11959 A43 2.11014 0.00001 -0.00005 -0.00020 -0.00026 2.10988 A44 2.13138 0.00006 -0.00011 0.00020 0.00009 2.13147 A45 2.04166 -0.00007 0.00016 0.00000 0.00017 2.04183 A46 2.11039 0.00012 -0.00029 -0.00004 -0.00034 2.11005 A47 2.13141 -0.00002 0.00007 0.00012 0.00019 2.13160 A48 2.04138 -0.00011 0.00022 -0.00007 0.00015 2.04153 D1 -0.70152 -0.00015 0.00579 0.01639 0.02217 -0.67935 D2 -2.84048 -0.00001 0.00464 0.01623 0.02087 -2.81961 D3 1.41946 -0.00006 0.00489 0.01559 0.02050 1.43996 D4 1.43676 -0.00016 0.00666 0.01611 0.02277 1.45953 D5 -0.70220 -0.00002 0.00550 0.01595 0.02147 -0.68073 D6 -2.72544 -0.00007 0.00576 0.01531 0.02110 -2.70434 D7 -2.83037 -0.00018 0.00706 0.01650 0.02354 -2.80683 D8 1.31386 -0.00003 0.00591 0.01634 0.02223 1.33609 D9 -0.70938 -0.00009 0.00616 0.01570 0.02186 -0.68752 D10 -0.31628 -0.00001 -0.00654 -0.02020 -0.02675 -0.34303 D11 1.81100 -0.00003 -0.00638 -0.02096 -0.02733 1.78368 D12 -2.44592 -0.00007 -0.00596 -0.02035 -0.02633 -2.47226 D13 -2.45851 0.00004 -0.00754 -0.02017 -0.02774 -2.48625 D14 -0.33123 0.00002 -0.00738 -0.02093 -0.02831 -0.35955 D15 1.69503 -0.00002 -0.00697 -0.02032 -0.02732 1.66770 D16 1.80265 0.00011 -0.00806 -0.02007 -0.02811 1.77454 D17 -2.35326 0.00009 -0.00790 -0.02083 -0.02869 -2.38195 D18 -0.32700 0.00005 -0.00748 -0.02022 -0.02770 -0.35470 D19 1.00035 0.00022 -0.00020 0.00367 0.00352 1.00387 D20 -3.05641 0.00019 -0.00065 0.00226 0.00165 -3.05476 D21 -1.03549 0.00009 0.00023 0.00318 0.00344 -1.03205 D22 3.13584 0.00005 0.00125 0.00390 0.00518 3.14102 D23 -0.92091 0.00003 0.00080 0.00249 0.00331 -0.91760 D24 1.10000 -0.00007 0.00168 0.00341 0.00510 1.10510 D25 -1.12873 0.00008 0.00092 0.00389 0.00482 -1.12391 D26 1.09770 0.00006 0.00047 0.00249 0.00295 1.10065 D27 3.11862 -0.00005 0.00135 0.00340 0.00474 3.12335 D28 -0.23015 -0.00013 -0.00390 -0.01660 -0.02051 -0.25066 D29 1.95470 -0.00013 -0.00341 -0.01653 -0.01996 1.93475 D30 -2.27294 -0.00022 -0.00274 -0.01739 -0.02014 -2.29309 D31 -2.39730 -0.00016 -0.00321 -0.01574 -0.01893 -2.41623 D32 -0.21244 -0.00016 -0.00272 -0.01566 -0.01838 -0.23082 D33 1.84310 -0.00025 -0.00205 -0.01652 -0.01857 1.82453 D34 1.82031 -0.00005 -0.00398 -0.01623 -0.02019 1.80012 D35 -2.27802 -0.00005 -0.00349 -0.01615 -0.01964 -2.29766 D36 -0.22248 -0.00014 -0.00281 -0.01702 -0.01982 -0.24231 D37 1.07035 0.00005 0.00291 0.01058 0.01348 1.08383 D38 -2.05893 0.00003 0.00318 0.01204 0.01521 -2.04372 D39 -3.01020 0.00008 0.00249 0.00999 0.01248 -2.99772 D40 0.14370 0.00005 0.00276 0.01145 0.01421 0.15791 D41 -0.95479 0.00008 0.00250 0.01015 0.01266 -0.94213 D42 2.19911 0.00005 0.00277 0.01161 0.01439 2.21350 D43 -0.78270 0.00004 0.00333 0.01257 0.01586 -0.76685 D44 -2.91843 0.00020 0.00310 0.01242 0.01550 -2.90292 D45 1.33703 0.00015 0.00320 0.01216 0.01536 1.35239 D46 -3.02258 -0.00012 0.00354 0.01289 0.01640 -3.00618 D47 1.12488 0.00004 0.00332 0.01274 0.01605 1.14092 D48 -0.90285 -0.00001 0.00342 0.01249 0.01591 -0.88695 D49 1.24222 0.00026 0.00174 0.01334 0.01506 1.25728 D50 -0.89351 0.00042 0.00152 0.01319 0.01471 -0.87880 D51 -2.92124 0.00037 0.00162 0.01293 0.01457 -2.90667 D52 0.16308 0.00020 0.00111 0.01114 0.01225 0.17533 D53 -3.00041 0.00021 0.00100 0.00989 0.01088 -2.98952 D54 2.36991 0.00018 0.00120 0.01103 0.01225 2.38216 D55 -0.79358 0.00019 0.00110 0.00977 0.01088 -0.78269 D56 -1.88478 -0.00001 0.00183 0.01135 0.01318 -1.87160 D57 1.23492 0.00000 0.00173 0.01009 0.01182 1.24673 D58 1.09360 0.00007 0.00242 0.00747 0.00993 1.10353 D59 -1.03600 0.00009 0.00211 0.00812 0.01023 -1.02577 D60 -3.05877 0.00010 0.00177 0.00723 0.00903 -3.04974 D61 -3.05841 -0.00003 0.00241 0.00731 0.00973 -3.04868 D62 1.09517 -0.00001 0.00209 0.00796 0.01003 1.10521 D63 -0.92760 0.00000 0.00175 0.00706 0.00883 -0.91877 D64 -1.02894 0.00007 0.00205 0.00768 0.00973 -1.01921 D65 3.12464 0.00009 0.00173 0.00833 0.01003 3.13468 D66 1.10187 0.00010 0.00139 0.00743 0.00883 1.11070 D67 0.00136 0.00001 -0.00082 -0.00088 -0.00170 -0.00034 D68 3.13965 0.00003 0.00000 -0.00138 -0.00138 3.13827 D69 -3.12710 -0.00001 -0.00053 0.00068 0.00015 -3.12695 D70 0.01118 0.00000 0.00029 0.00018 0.00047 0.01165 D71 -0.01833 -0.00012 0.00090 -0.00043 0.00048 -0.01785 D72 3.12432 -0.00007 0.00098 -0.00077 0.00021 3.12453 D73 -3.13665 -0.00013 0.00101 0.00091 0.00192 -3.13473 D74 0.00601 -0.00008 0.00108 0.00056 0.00165 0.00766 D75 -0.07334 0.00003 -0.00117 -0.00536 -0.00653 -0.07988 D76 3.07139 0.00001 -0.00195 -0.00489 -0.00684 3.06455 D77 3.06725 -0.00002 -0.00124 -0.00504 -0.00628 3.06097 D78 -0.07121 -0.00004 -0.00202 -0.00457 -0.00659 -0.07779 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.065818 0.001800 NO RMS Displacement 0.016463 0.001200 NO Predicted change in Energy=-2.109899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.286890 -1.267548 0.086072 2 6 0 -2.787339 -1.025670 0.310510 3 6 0 -2.208189 0.024784 -0.663182 4 6 0 -2.947984 1.395379 -0.562611 5 6 0 -4.281124 1.268409 0.207218 6 6 0 -5.057153 0.023853 -0.236496 7 1 0 -0.182311 -0.824445 -0.655118 8 1 0 -4.432966 -1.997708 -0.729725 9 1 0 -2.237902 -1.978686 0.207619 10 6 0 -0.719006 0.100490 -0.447588 11 6 0 -2.135300 2.513353 0.032195 12 1 0 -4.891251 2.177014 0.053819 13 1 0 -5.260467 0.079827 -1.322001 14 6 0 -0.819408 2.427208 0.271867 15 6 0 -0.082821 1.199663 -0.019471 16 1 0 -2.692422 3.426573 0.240140 17 1 0 -0.251778 3.256478 0.688649 18 1 0 0.994594 1.223430 0.129979 19 1 0 -3.189697 1.694412 -1.617236 20 1 0 -2.377428 -0.347555 -1.705933 21 1 0 -2.613476 -0.685662 1.352040 22 1 0 -4.710711 -1.738071 0.995110 23 1 0 -6.047246 0.004096 0.256893 24 1 0 -4.084291 1.214370 1.296629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535425 0.000000 3 C 2.559786 1.544974 0.000000 4 C 3.050351 2.578687 1.560750 0.000000 5 C 2.538856 2.739501 2.569292 1.544675 0.000000 6 C 1.537879 2.559838 2.880740 2.536933 1.532326 7 H 4.194434 2.785517 2.196687 3.547552 4.682300 8 H 1.104534 2.176013 3.007414 3.707578 3.401240 9 H 2.172290 1.104856 2.184736 3.532957 3.836455 10 C 3.858253 2.474056 1.506611 2.580371 3.805456 11 C 4.350570 3.609336 2.584925 1.504698 2.486982 12 H 3.497327 3.840510 3.513546 2.183397 1.105146 13 H 2.178518 3.162843 3.123055 2.766754 2.170334 14 C 5.070422 3.974496 2.928253 2.508358 3.651092 15 C 4.875702 3.517871 2.512348 2.922750 4.204981 16 H 4.959923 4.453811 3.552836 2.198971 2.680061 17 H 6.091965 4.990877 4.012335 3.506974 4.518830 18 H 5.839604 4.403869 3.510508 4.006640 5.276475 19 H 3.588635 3.358116 2.158989 1.122533 2.168254 20 H 2.775557 2.166543 1.120093 2.161143 3.145719 21 H 2.177517 1.109333 2.174882 2.847546 2.812484 22 H 1.107866 2.162302 3.481409 3.918189 3.137553 23 H 2.178328 3.419106 3.947826 3.494665 2.172589 24 H 2.768829 2.769891 2.962387 2.186488 1.108369 6 7 8 9 10 6 C 0.000000 7 H 4.965777 0.000000 8 H 2.172462 4.410236 0.000000 9 H 3.486486 2.510387 2.386898 0.000000 10 C 4.343956 1.089318 4.274990 2.656937 0.000000 11 C 3.847991 3.927781 5.119518 4.496634 2.838660 12 H 2.178969 5.628984 4.272267 4.932926 4.687322 13 H 1.105799 5.200972 2.313374 3.963977 4.624921 14 C 4.898269 3.440703 5.800075 4.629056 2.437481 15 C 5.116016 2.123902 5.445311 3.846798 1.340223 16 H 4.171048 5.017300 5.778664 5.424433 3.928126 17 H 5.864929 4.297030 6.862987 5.619878 3.386679 18 H 6.180367 2.489031 6.369712 4.550671 2.128615 19 H 2.860875 4.039144 3.995641 4.210423 3.164329 20 H 3.078655 2.479954 2.810911 2.518280 2.129446 21 H 2.999736 3.155711 3.060352 1.767107 2.728684 22 H 2.177442 4.905545 1.766241 2.606304 4.625515 23 H 1.106394 5.992972 2.754367 4.294760 5.375475 24 H 2.171236 4.815759 3.813808 3.845869 3.950717 11 12 13 14 15 11 C 0.000000 12 H 2.776483 0.000000 13 H 4.185997 2.535231 0.000000 14 C 1.340312 4.085345 5.270068 0.000000 15 C 2.437442 4.907299 5.455148 1.460925 0.000000 16 H 1.089769 2.535934 4.498428 2.123187 3.440428 17 H 2.128573 4.805513 6.262651 1.087934 2.181849 18 H 3.386694 5.963077 6.522412 2.181699 1.087990 19 H 2.122037 2.433231 2.642373 3.118328 3.528500 20 H 3.356265 3.973598 2.939723 3.746789 3.240873 21 H 3.493472 3.881823 3.839665 3.751722 3.440889 22 H 5.063058 4.030696 2.995995 5.745857 5.574677 23 H 4.652976 2.469643 1.765691 5.762117 6.089346 24 H 2.661713 1.767044 3.086714 3.630506 4.212375 16 17 18 19 20 16 H 0.000000 17 H 2.487335 0.000000 18 H 4.296517 2.449252 0.000000 19 H 2.587955 4.048274 4.558823 0.000000 20 H 4.257989 4.820940 4.148384 2.199382 0.000000 21 H 4.260638 4.643079 4.261014 3.848816 3.085650 22 H 5.596161 6.702352 6.486096 4.573814 3.830584 23 H 4.792543 6.659719 7.147754 3.812495 4.176591 24 H 2.819097 4.384974 5.211163 3.085668 3.790564 21 22 23 24 21 H 0.000000 22 H 2.373469 0.000000 23 H 3.669590 2.316557 0.000000 24 H 2.403433 3.033187 2.529626 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 -2.369277 0.827503 -0.228171 2 6 0 -0.940012 1.330422 -0.476774 3 6 0 0.073914 0.744638 0.531074 4 6 0 0.091399 -0.815906 0.512718 5 6 0 -1.134754 -1.390996 -0.230142 6 6 0 -2.417620 -0.656334 0.173032 7 1 0 1.434241 2.466747 0.434702 8 1 0 -2.852501 1.437479 0.555679 9 1 0 -0.921588 2.434214 -0.431932 10 6 0 1.413546 1.388138 0.283743 11 6 0 1.345251 -1.430224 -0.048160 12 1 0 -1.228267 -2.471880 -0.019686 13 1 0 -2.570349 -0.746471 1.264517 14 6 0 2.454903 -0.730529 -0.322998 15 6 0 2.503596 0.713571 -0.107342 16 1 0 1.301012 -2.508513 -0.199596 17 1 0 3.354139 -1.201956 -0.713806 18 1 0 3.457769 1.206563 -0.281219 19 1 0 0.022960 -1.138549 1.585704 20 1 0 -0.256547 1.042835 1.558927 21 1 0 -0.621180 1.062766 -1.505037 22 1 0 -2.966353 0.985381 -1.147921 23 1 0 -3.292270 -1.144417 -0.296936 24 1 0 -0.986747 -1.305892 -1.325282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5646731 1.1256596 0.8526589 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 305.6360216576 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000654 0.000091 0.001092 Ang= 0.15 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) = 0.145624079782E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0004 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 0.000467728 0.000289251 0.000888428 2 6 -0.000249064 0.001219800 0.000937562 3 6 -0.000991945 -0.000351305 0.000863436 4 6 0.000019272 -0.001620551 -0.000225928 5 6 -0.000154563 -0.000219418 0.000322450 6 6 0.000212729 0.000343982 0.000852545 7 1 -0.000047350 0.000171656 -0.000089479 8 1 -0.000048472 -0.000328050 -0.000507414 9 1 0.000098474 -0.000257722 -0.000019922 10 6 0.000395938 -0.000453202 -0.000399852 11 6 -0.000378164 0.001115322 0.000324700 12 1 -0.000126947 -0.000257867 -0.000299956 13 1 -0.000034827 -0.000056405 -0.000361168 14 6 0.000157025 0.000225204 -0.000227911 15 6 0.000011182 -0.000180339 0.000203708 16 1 0.000036826 -0.000355319 0.000287298 17 1 0.000082970 0.000003451 -0.000056445 18 1 0.000052816 0.000052490 -0.000008425 19 1 0.000278509 0.000992209 -0.000065364 20 1 -0.000054815 -0.000400428 -0.000530741 21 1 -0.000110305 -0.000136328 -0.000707220 22 1 0.000038280 -0.000075378 -0.000588070 23 1 0.000210054 0.000034362 -0.000261450 24 1 0.000134649 0.000244585 -0.000330783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620551 RMS 0.000457145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723067 RMS 0.000194373 Search for a local minimum. Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -3.74D-05 DEPred=-2.11D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D+00 4.2361D-01 Trust test= 1.77D+00 RLast= 1.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00010 0.00332 0.00624 0.00771 0.01818 Eigenvalues --- 0.02179 0.02324 0.02399 0.02512 0.02843 Eigenvalues --- 0.03305 0.04442 0.04581 0.05077 0.05529 Eigenvalues --- 0.05734 0.06091 0.06136 0.06370 0.06588 Eigenvalues --- 0.06953 0.06975 0.07946 0.09101 0.09267 Eigenvalues --- 0.09334 0.09495 0.09758 0.10124 0.11267 Eigenvalues --- 0.12860 0.13672 0.15945 0.15999 0.16024 Eigenvalues --- 0.16073 0.16553 0.18778 0.20052 0.21411 Eigenvalues --- 0.22002 0.28327 0.33452 0.33658 0.33715 Eigenvalues --- 0.33787 0.35146 0.36929 0.37195 0.37214 Eigenvalues --- 0.37229 0.37231 0.37300 0.37369 0.37577 Eigenvalues --- 0.38004 0.38968 0.41122 0.41679 0.44613 Eigenvalues --- 0.47522 0.51254 0.54243 0.56836 0.57706 Eigenvalues --- 0.67443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.15598259D-05. DidBck=F Rises=F RFO-DIIS coefs: 7.64737 0.00000 -10.04152 0.00000 3.39415 Iteration 1 RMS(Cart)= 0.18719617 RMS(Int)= 0.09248640 Iteration 2 RMS(Cart)= 0.12113588 RMS(Int)= 0.01515335 Iteration 3 RMS(Cart)= 0.01337530 RMS(Int)= 0.00855368 Iteration 4 RMS(Cart)= 0.00018846 RMS(Int)= 0.00855181 Iteration 5 RMS(Cart)= 0.00000133 RMS(Int)= 0.00855181 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00855181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90153 -0.00052 0.00424 0.00248 0.00798 2.90952 R2 2.90617 -0.00013 -0.00227 -0.00160 -0.00227 2.90390 R3 2.08727 0.00060 -0.00627 0.00063 -0.00564 2.08163 R4 2.09356 -0.00047 0.00441 -0.00087 0.00354 2.09710 R5 2.91958 -0.00049 0.00859 -0.00005 0.01116 2.93074 R6 2.08788 0.00027 -0.00933 -0.00032 -0.00965 2.07822 R7 2.09634 -0.00072 0.00855 -0.00145 0.00709 2.10343 R8 2.94939 -0.00003 0.00168 -0.00053 -0.01861 2.93078 R9 2.84708 0.00029 -0.00220 0.00110 -0.00516 2.84193 R10 2.11667 0.00064 -0.01080 0.00051 -0.01029 2.10638 R11 2.91901 -0.00021 0.00175 0.00023 -0.00270 2.91631 R12 2.84347 0.00062 -0.00813 0.00162 -0.01108 2.83238 R13 2.12128 0.00027 -0.00352 0.00173 -0.00179 2.11949 R14 2.89568 -0.00049 0.00417 -0.00137 0.01032 2.90600 R15 2.08842 -0.00010 0.00091 -0.00096 -0.00005 2.08838 R16 2.09451 -0.00031 0.00074 -0.00070 0.00004 2.09455 R17 2.08966 0.00036 -0.00303 0.00042 -0.00261 2.08705 R18 2.09078 -0.00031 0.00114 -0.00154 -0.00040 2.09038 R19 2.05851 -0.00015 0.00133 -0.00126 0.00008 2.05859 R20 2.53265 0.00021 -0.00013 0.00084 0.00666 2.53932 R21 2.53282 0.00027 0.00014 0.00078 0.00642 2.53924 R22 2.05937 -0.00026 0.00420 -0.00153 0.00267 2.06203 R23 2.76075 0.00030 0.00123 0.00103 0.01276 2.77351 R24 2.05590 0.00002 -0.00090 -0.00047 -0.00137 2.05453 R25 2.05600 0.00005 -0.00183 0.00003 -0.00180 2.05420 A1 1.96875 -0.00007 -0.00390 -0.00201 -0.03951 1.92924 A2 1.91905 -0.00003 0.00883 0.00306 0.02174 1.94079 A3 1.89714 0.00015 -0.00818 0.00130 0.00333 1.90048 A4 1.91129 0.00006 0.00161 -0.00145 0.01378 1.92507 A5 1.91467 -0.00002 -0.00743 -0.00115 -0.00200 1.91267 A6 1.84906 -0.00008 0.00962 0.00042 0.00479 1.85385 A7 1.96177 -0.00009 0.00699 0.00139 -0.01813 1.94364 A8 1.91365 -0.00009 0.01344 0.00056 0.03005 1.94371 A9 1.91621 0.00014 -0.01165 0.00068 -0.01174 1.90447 A10 1.91917 -0.00004 0.00425 -0.00026 0.00905 1.92822 A11 1.90135 0.00009 -0.01903 -0.00449 -0.01277 1.88858 A12 1.84821 0.00001 0.00552 0.00213 0.00377 1.85198 A13 1.95928 0.00003 0.00051 -0.00004 -0.01497 1.94431 A14 1.89073 0.00005 -0.00658 0.00098 0.01455 1.90528 A15 1.87975 0.00001 0.00452 -0.00013 0.00362 1.88336 A16 1.99892 -0.00006 -0.01209 -0.01087 -0.03249 1.96643 A17 1.85489 0.00012 -0.00542 0.00339 0.00289 1.85778 A18 1.87472 -0.00015 0.02137 0.00766 0.02936 1.90408 A19 1.94875 -0.00012 0.00209 -0.00374 -0.02452 1.92423 A20 2.00637 0.00025 -0.01430 -0.00493 -0.02965 1.97672 A21 1.84987 0.00026 -0.01156 0.00349 0.00129 1.85116 A22 1.90731 -0.00008 0.01171 0.00712 0.04369 1.95100 A23 1.87998 0.00001 -0.00037 0.00294 0.00522 1.88520 A24 1.86477 -0.00033 0.01271 -0.00463 0.00490 1.86967 A25 1.93856 -0.00011 0.00811 -0.00285 -0.02338 1.91518 A26 1.91741 0.00003 -0.00877 -0.00019 0.00591 1.92333 A27 1.91834 -0.00004 0.00643 0.00105 0.00982 1.92816 A28 1.92620 -0.00010 0.00247 0.00440 0.01499 1.94119 A29 1.91235 0.00018 -0.00822 -0.00472 -0.00378 1.90857 A30 1.84893 0.00005 -0.00044 0.00257 -0.00239 1.84653 A31 1.94726 0.00008 -0.01374 -0.01459 -0.04773 1.89954 A32 1.91824 -0.00003 0.00688 0.00254 0.00898 1.92722 A33 1.91737 -0.00003 -0.00423 0.00143 0.00918 1.92655 A34 1.91374 -0.00003 0.00106 0.00177 0.00930 1.92303 A35 1.91620 0.00003 0.00254 0.00752 0.01505 1.93125 A36 1.84848 -0.00002 0.00867 0.00230 0.00779 1.85627 A37 2.00101 0.00005 -0.00006 0.00248 0.01122 2.01223 A38 2.16050 -0.00007 -0.00357 -0.00522 -0.02673 2.13377 A39 2.12159 0.00002 0.00338 0.00261 0.01480 2.13639 A40 2.15699 -0.00032 -0.00165 -0.00835 -0.02712 2.12986 A41 2.00638 0.00013 0.00637 0.00527 0.01984 2.02622 A42 2.11959 0.00018 -0.00503 0.00287 0.00658 2.12616 A43 2.10988 0.00001 -0.00320 -0.00118 -0.00668 2.10320 A44 2.13147 0.00006 0.00023 0.00168 0.00307 2.13454 A45 2.04183 -0.00008 0.00296 -0.00051 0.00361 2.04544 A46 2.11005 0.00015 -0.00616 0.00015 -0.00937 2.10068 A47 2.13160 -0.00003 0.00261 0.00096 0.00526 2.13686 A48 2.04153 -0.00012 0.00353 -0.00110 0.00412 2.04565 D1 -0.67935 -0.00020 0.21561 0.14998 0.36202 -0.31732 D2 -2.81961 -0.00002 0.19545 0.14895 0.34142 -2.47819 D3 1.43996 -0.00005 0.18765 0.14567 0.32638 1.76634 D4 1.45953 -0.00020 0.22165 0.14894 0.36752 1.82706 D5 -0.68073 -0.00002 0.20149 0.14791 0.34692 -0.33381 D6 -2.70434 -0.00005 0.19369 0.14463 0.33188 -2.37246 D7 -2.80683 -0.00023 0.23329 0.15186 0.38750 -2.41933 D8 1.33609 -0.00005 0.21313 0.15083 0.36690 1.70299 D9 -0.68752 -0.00009 0.20533 0.14755 0.35186 -0.33566 D10 -0.34303 -0.00001 -0.25622 -0.19209 -0.44557 -0.78860 D11 1.78368 -0.00002 -0.25939 -0.19789 -0.45934 1.32434 D12 -2.47226 -0.00008 -0.24733 -0.19280 -0.43902 -2.91127 D13 -2.48625 0.00004 -0.26625 -0.19357 -0.45585 -2.94210 D14 -0.35955 0.00003 -0.26942 -0.19938 -0.46962 -0.82917 D15 1.66770 -0.00003 -0.25736 -0.19429 -0.44930 1.21840 D16 1.77454 0.00012 -0.27451 -0.19261 -0.46843 1.30610 D17 -2.38195 0.00011 -0.27768 -0.19841 -0.48221 -2.86415 D18 -0.35470 0.00006 -0.26562 -0.19332 -0.46188 -0.81658 D19 1.00387 0.00027 0.05017 0.04149 0.08191 1.08578 D20 -3.05476 0.00025 0.02967 0.02804 0.04005 -3.01471 D21 -1.03205 0.00011 0.05369 0.03746 0.08458 -0.94748 D22 3.14102 0.00005 0.07551 0.04299 0.11438 -3.02778 D23 -0.91760 0.00003 0.05501 0.02954 0.07252 -0.84508 D24 1.10510 -0.00011 0.07903 0.03896 0.11705 1.22215 D25 -1.12391 0.00009 0.07381 0.04285 0.11659 -1.00732 D26 1.10065 0.00007 0.05331 0.02940 0.07473 1.17539 D27 3.12335 -0.00008 0.07732 0.03882 0.11926 -3.04057 D28 -0.25066 -0.00014 -0.23310 -0.15925 -0.39164 -0.64230 D29 1.93475 -0.00014 -0.22691 -0.15668 -0.37629 1.55845 D30 -2.29309 -0.00024 -0.22712 -0.16288 -0.38593 -2.67902 D31 -2.41623 -0.00018 -0.21482 -0.15183 -0.37420 -2.79043 D32 -0.23082 -0.00019 -0.20863 -0.14926 -0.35886 -0.58968 D33 1.82453 -0.00028 -0.20885 -0.15546 -0.36850 1.45604 D34 1.80012 -0.00004 -0.23070 -0.15735 -0.39360 1.40652 D35 -2.29766 -0.00005 -0.22451 -0.15478 -0.37826 -2.67592 D36 -0.24231 -0.00014 -0.22472 -0.16098 -0.38790 -0.63020 D37 1.08383 0.00005 0.15308 0.10676 0.26712 1.35095 D38 -2.04372 0.00002 0.17326 0.11751 0.29515 -1.74856 D39 -2.99772 0.00008 0.13949 0.09942 0.23525 -2.76247 D40 0.15791 0.00006 0.15968 0.11017 0.26329 0.42120 D41 -0.94213 0.00009 0.14008 0.10241 0.23885 -0.70328 D42 2.21350 0.00007 0.16027 0.11316 0.26689 2.48039 D43 -0.76685 0.00002 0.19236 0.11520 0.30541 -0.46143 D44 -2.90292 0.00020 0.18981 0.11169 0.29821 -2.60472 D45 1.35239 0.00014 0.19166 0.10808 0.29184 1.64423 D46 -3.00618 -0.00016 0.20046 0.11897 0.32959 -2.67659 D47 1.14092 0.00002 0.19791 0.11545 0.32239 1.46331 D48 -0.88695 -0.00004 0.19976 0.11185 0.31602 -0.57093 D49 1.25728 0.00027 0.17949 0.11912 0.29670 1.55397 D50 -0.87880 0.00045 0.17694 0.11561 0.28949 -0.58931 D51 -2.90667 0.00039 0.17879 0.11200 0.28312 -2.62355 D52 0.17533 0.00022 0.13831 0.10831 0.24786 0.42319 D53 -2.98952 0.00024 0.12292 0.09832 0.22519 -2.76433 D54 2.38216 0.00019 0.13981 0.10538 0.22745 2.60961 D55 -0.78269 0.00021 0.12442 0.09539 0.20479 -0.57791 D56 -1.87160 -0.00002 0.15241 0.10997 0.25994 -1.61166 D57 1.24673 0.00000 0.13702 0.09998 0.23728 1.48401 D58 1.10353 0.00009 0.07468 0.07595 0.13632 1.23985 D59 -1.02577 0.00010 0.07441 0.08127 0.15013 -0.87564 D60 -3.04974 0.00012 0.06184 0.07317 0.12623 -2.92351 D61 -3.04868 -0.00002 0.07068 0.07680 0.13802 -2.91065 D62 1.10521 -0.00001 0.07041 0.08211 0.15183 1.25703 D63 -0.91877 0.00001 0.05783 0.07401 0.12793 -0.79084 D64 -1.01921 0.00009 0.06673 0.07968 0.14158 -0.87763 D65 3.13468 0.00010 0.06645 0.08499 0.15539 -2.99313 D66 1.11070 0.00012 0.05388 0.07689 0.13149 1.24219 D67 -0.00034 0.00001 -0.01498 -0.01243 -0.02406 -0.02440 D68 3.13827 0.00003 -0.01500 -0.00720 -0.01935 3.11892 D69 -3.12695 -0.00001 0.00657 -0.00095 0.00602 -3.12093 D70 0.01165 0.00000 0.00656 0.00427 0.01074 0.02239 D71 -0.01785 -0.00013 0.00832 -0.00928 -0.00532 -0.02317 D72 3.12453 -0.00008 0.00356 -0.00592 -0.00189 3.12264 D73 -3.13473 -0.00015 0.02454 0.00132 0.01850 -3.11622 D74 0.00766 -0.00009 0.01978 0.00468 0.02193 0.02959 D75 -0.07988 0.00003 -0.07910 -0.04493 -0.12076 -0.20063 D76 3.06455 0.00001 -0.07909 -0.04989 -0.12523 2.93932 D77 3.06097 -0.00002 -0.07457 -0.04812 -0.12401 2.93695 D78 -0.07779 -0.00004 -0.07456 -0.05309 -0.12849 -0.20628 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 1.222738 0.001800 NO RMS Displacement 0.301662 0.001200 NO Predicted change in Energy=-5.288584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.240527 -1.181470 0.352328 2 6 0 -2.722148 -0.928765 0.386753 3 6 0 -2.290211 0.068573 -0.719581 4 6 0 -2.952482 1.456699 -0.520073 5 6 0 -4.393237 1.290301 0.007323 6 6 0 -4.954059 -0.071483 -0.435183 7 1 0 -0.293742 -0.694039 -1.249438 8 1 0 -4.470554 -2.167001 -0.082679 9 1 0 -2.157494 -1.868444 0.299473 10 6 0 -0.788670 0.142972 -0.758354 11 6 0 -2.146542 2.378162 0.344720 12 1 0 -5.028944 2.120256 -0.350929 13 1 0 -4.803525 -0.211124 -1.520346 14 6 0 -0.817845 2.239580 0.489337 15 6 0 -0.105256 1.146661 -0.182842 16 1 0 -2.694309 3.196062 0.815537 17 1 0 -0.226450 2.915804 1.101708 18 1 0 0.980780 1.192555 -0.191321 19 1 0 -3.007639 1.923487 -1.538416 20 1 0 -2.661359 -0.320689 -1.695883 21 1 0 -2.447262 -0.493776 1.373760 22 1 0 -4.624531 -1.204874 1.393248 23 1 0 -6.045850 -0.118180 -0.263581 24 1 0 -4.410708 1.352725 1.113816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539650 0.000000 3 C 2.552515 1.550880 0.000000 4 C 3.062691 2.562386 1.550903 0.000000 5 C 2.500400 2.803705 2.538450 1.543247 0.000000 6 C 1.536676 2.528228 2.682645 2.519694 1.537787 7 H 4.287232 2.937579 2.201866 3.496648 4.724713 8 H 1.101552 2.193290 3.187058 3.953108 3.459338 9 H 2.194027 1.099749 2.192743 3.515712 3.880924 10 C 3.860451 2.489624 1.503883 2.542585 3.859473 11 C 4.129868 3.356911 2.547072 1.498833 2.518912 12 H 3.466636 3.893843 3.441797 2.186461 1.105121 13 H 2.182990 2.912759 2.652585 2.684872 2.180914 14 C 4.841188 3.698013 2.888358 2.487667 3.730536 15 C 4.775675 3.388208 2.494873 2.883842 4.294599 16 H 4.665634 4.147147 3.507288 2.208142 2.677964 17 H 5.784638 4.639006 3.960167 3.491477 4.604568 18 H 5.761388 4.306488 3.498825 3.955806 5.378575 19 H 3.838709 3.452988 2.150791 1.121587 2.170280 20 H 2.725781 2.170443 1.114649 2.150904 2.914722 21 H 2.175327 1.113086 2.173241 2.765177 2.972693 22 H 1.109739 2.169869 3.396287 3.679744 2.863597 23 H 2.183831 3.482381 3.787827 3.480654 2.188227 24 H 2.651597 2.930026 3.083327 2.192448 1.108391 6 7 8 9 10 6 C 0.000000 7 H 4.771702 0.000000 8 H 2.179274 4.580033 0.000000 9 H 3.404345 2.692940 2.363350 0.000000 10 C 4.183408 1.089360 4.398726 2.653012 0.000000 11 C 3.806725 3.925892 5.122716 4.246861 2.838427 12 H 2.194635 5.581193 4.331782 4.957617 4.696336 13 H 1.104418 4.543649 2.450145 3.613853 4.101839 14 C 4.827423 3.450238 5.752169 4.325109 2.439948 15 C 5.005841 2.135727 5.481444 3.679017 1.343749 16 H 4.165047 5.015948 5.720515 5.118956 3.928098 17 H 5.799672 4.308525 6.726820 5.221258 3.385930 18 H 6.072855 2.510629 6.404332 4.411276 2.134034 19 H 2.997595 3.781559 4.581636 4.298758 2.950010 20 H 2.628296 2.438096 3.047044 2.575047 2.144973 21 H 3.120038 3.399841 3.002434 1.768549 2.775299 22 H 2.176310 5.099066 1.768547 2.779017 4.599990 23 H 1.106180 5.864322 2.590743 4.301135 5.286865 24 H 2.173245 5.169490 3.718018 4.014481 4.252962 11 12 13 14 15 11 C 0.000000 12 H 2.976354 0.000000 13 H 4.152401 2.617954 0.000000 14 C 1.343710 4.295770 5.092192 0.000000 15 C 2.441673 5.021837 5.070132 1.467678 0.000000 16 H 1.091182 2.822857 4.638325 2.131287 3.449638 17 H 2.132801 5.080059 6.132085 1.087210 2.189663 18 H 3.387203 6.083000 6.098755 2.189659 1.087038 19 H 2.120005 2.352555 2.789641 3.001149 3.296191 20 H 3.422411 3.656853 2.152137 3.837800 3.313016 21 H 3.065515 4.058670 3.742689 3.302793 3.255616 22 H 4.480847 3.776532 3.083603 5.212694 5.332694 23 H 4.669727 2.460147 1.769595 5.784285 6.074290 24 H 2.601822 1.765446 3.088485 3.753019 4.501190 16 17 18 19 20 16 H 0.000000 17 H 2.500153 0.000000 18 H 4.305123 2.469598 0.000000 19 H 2.694201 3.961056 4.272753 0.000000 20 H 4.321557 4.922417 4.221231 2.276188 0.000000 21 H 3.739994 4.078143 4.128518 3.825958 3.081964 22 H 4.840222 6.033912 6.299050 4.582100 3.765442 23 H 4.835444 6.703319 7.148201 3.876123 3.680662 24 H 2.536314 4.466696 5.549521 3.054294 3.708766 21 22 23 24 21 H 0.000000 22 H 2.290533 0.000000 23 H 3.971372 2.438469 0.000000 24 H 2.707815 2.581688 2.595086 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 -2.236479 0.833859 -0.551573 2 6 0 -0.762854 1.273317 -0.627909 3 6 0 0.060801 0.695631 0.552387 4 6 0 0.081938 -0.854837 0.522357 5 6 0 -1.281370 -1.398482 0.045438 6 6 0 -2.388797 -0.383354 0.373934 7 1 0 1.511426 2.312120 0.914137 8 1 0 -2.880752 1.658475 -0.207570 9 1 0 -0.672620 2.368881 -0.660233 10 6 0 1.440108 1.294587 0.531716 11 6 0 1.216263 -1.415825 -0.280824 12 1 0 -1.485868 -2.378814 0.512793 13 1 0 -2.320448 -0.073960 1.431924 14 6 0 2.347157 -0.723207 -0.497418 15 6 0 2.499636 0.638017 0.029744 16 1 0 1.089013 -2.437371 -0.642666 17 1 0 3.179445 -1.132481 -1.064707 18 1 0 3.493847 1.076146 -0.005446 19 1 0 0.234432 -1.183752 1.583733 20 1 0 -0.448642 0.985924 1.500353 21 1 0 -0.319459 0.898725 -1.577668 22 1 0 -2.586537 0.571830 -1.571534 23 1 0 -3.387793 -0.841141 0.247156 24 1 0 -1.264458 -1.582815 -1.047387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5499990 1.1432905 0.9037401 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 307.3354145669 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 0.015792 0.002181 0.022658 Ang= 3.18 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) = 0.163482774350E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0005 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 0.001498574 0.000626610 0.000239576 2 6 0.000359992 0.004420132 0.001815327 3 6 0.001906054 -0.005663909 0.003247742 4 6 -0.002873638 0.000273854 -0.002170488 5 6 -0.002302832 0.000581757 -0.001403457 6 6 -0.004710671 0.002109314 0.005558544 7 1 -0.000153467 0.001333020 0.000457085 8 1 0.000453371 -0.000675626 -0.000842440 9 1 -0.000364762 -0.001284887 -0.000744165 10 6 0.004153568 0.000670123 0.001783655 11 6 0.003368533 0.004711246 0.003102000 12 1 0.000329766 -0.001168180 -0.000308502 13 1 -0.001634575 -0.000352875 -0.000923487 14 6 -0.000701054 -0.001284656 -0.001373636 15 6 -0.002819174 -0.000610483 0.000059051 16 1 0.000701707 -0.001748378 -0.000133805 17 1 0.000183140 -0.000166370 -0.000547906 18 1 -0.000203100 0.000231231 0.000125813 19 1 0.000174783 0.002154875 -0.000616562 20 1 0.001369767 -0.002101301 -0.002939773 21 1 0.000380046 -0.001439253 -0.002094646 22 1 -0.000110016 -0.001032737 -0.001607477 23 1 0.000980783 0.000198439 0.000004084 24 1 0.000013203 0.000218056 -0.000686532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663909 RMS 0.001948154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005448445 RMS 0.001114530 Search for a local minimum. Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 25 24 DE= 1.79D-03 DEPred=-5.29D-04 R=-3.38D+00 Trust test=-3.38D+00 RLast= 2.50D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63822. Iteration 1 RMS(Cart)= 0.17033722 RMS(Int)= 0.02744043 Iteration 2 RMS(Cart)= 0.03411586 RMS(Int)= 0.00216915 Iteration 3 RMS(Cart)= 0.00086826 RMS(Int)= 0.00203862 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00203862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90952 0.00156 -0.00510 0.00000 -0.00503 2.90448 R2 2.90390 0.00177 0.00145 0.00000 0.00086 2.90476 R3 2.08163 0.00084 0.00360 0.00000 0.00360 2.08523 R4 2.09710 -0.00145 -0.00226 0.00000 -0.00226 2.09484 R5 2.93074 -0.00189 -0.00712 0.00000 -0.00776 2.92297 R6 2.07822 0.00097 0.00616 0.00000 0.00616 2.08438 R7 2.10343 -0.00233 -0.00453 0.00000 -0.00453 2.09890 R8 2.93078 0.00545 0.01188 0.00000 0.01608 2.94686 R9 2.84193 0.00196 0.00329 0.00000 0.00430 2.84622 R10 2.10638 0.00285 0.00657 0.00000 0.00657 2.11295 R11 2.91631 0.00358 0.00172 0.00000 0.00289 2.91920 R12 2.83238 0.00390 0.00707 0.00000 0.00812 2.84050 R13 2.11949 0.00145 0.00114 0.00000 0.00114 2.12063 R14 2.90600 -0.00025 -0.00659 0.00000 -0.00817 2.89783 R15 2.08838 -0.00097 0.00003 0.00000 0.00003 2.08841 R16 2.09455 -0.00067 -0.00003 0.00000 -0.00003 2.09453 R17 2.08705 0.00073 0.00166 0.00000 0.00166 2.08871 R18 2.09038 -0.00098 0.00026 0.00000 0.00026 2.09064 R19 2.05859 -0.00130 -0.00005 0.00000 -0.00005 2.05854 R20 2.53932 -0.00212 -0.00425 0.00000 -0.00560 2.53372 R21 2.53924 -0.00144 -0.00410 0.00000 -0.00541 2.53383 R22 2.06203 -0.00172 -0.00170 0.00000 -0.00170 2.06033 R23 2.77351 -0.00137 -0.00814 0.00000 -0.01064 2.76287 R24 2.05453 -0.00031 0.00087 0.00000 0.00087 2.05540 R25 2.05420 -0.00019 0.00115 0.00000 0.00115 2.05535 A1 1.92924 0.00155 0.02521 0.00000 0.03380 1.96304 A2 1.94079 -0.00030 -0.01387 0.00000 -0.01618 1.92461 A3 1.90048 -0.00064 -0.00213 0.00000 -0.00492 1.89555 A4 1.92507 0.00002 -0.00880 0.00000 -0.01204 1.91302 A5 1.91267 -0.00083 0.00128 0.00000 -0.00062 1.91206 A6 1.85385 0.00011 -0.00306 0.00000 -0.00170 1.85215 A7 1.94364 0.00134 0.01157 0.00000 0.01784 1.96148 A8 1.94371 0.00021 -0.01918 0.00000 -0.02297 1.92074 A9 1.90447 -0.00108 0.00749 0.00000 0.00766 1.91213 A10 1.92822 -0.00106 -0.00578 0.00000 -0.00714 1.92109 A11 1.88858 0.00032 0.00815 0.00000 0.00580 1.89438 A12 1.85198 0.00021 -0.00240 0.00000 -0.00147 1.85051 A13 1.94431 -0.00090 0.00955 0.00000 0.01338 1.95768 A14 1.90528 0.00104 -0.00929 0.00000 -0.01401 1.89127 A15 1.88336 -0.00018 -0.00231 0.00000 -0.00245 1.88091 A16 1.96643 -0.00045 0.02074 0.00000 0.02278 1.98922 A17 1.85778 0.00070 -0.00184 0.00000 -0.00293 1.85485 A18 1.90408 -0.00021 -0.01874 0.00000 -0.01855 1.88553 A19 1.92423 0.00001 0.01565 0.00000 0.02092 1.94515 A20 1.97672 -0.00109 0.01892 0.00000 0.02129 1.99801 A21 1.85116 0.00091 -0.00083 0.00000 -0.00288 1.84828 A22 1.95100 0.00048 -0.02788 0.00000 -0.03379 1.91721 A23 1.88520 0.00034 -0.00333 0.00000 -0.00353 1.88167 A24 1.86967 -0.00057 -0.00313 0.00000 -0.00259 1.86708 A25 1.91518 0.00154 0.01492 0.00000 0.02147 1.93665 A26 1.92333 0.00071 -0.00377 0.00000 -0.00711 1.91622 A27 1.92816 -0.00156 -0.00626 0.00000 -0.00686 1.92130 A28 1.94119 -0.00082 -0.00957 0.00000 -0.01169 1.92950 A29 1.90857 -0.00033 0.00241 0.00000 0.00058 1.90915 A30 1.84653 0.00037 0.00153 0.00000 0.00258 1.84911 A31 1.89954 -0.00062 0.03046 0.00000 0.03609 1.93562 A32 1.92722 -0.00044 -0.00573 0.00000 -0.00606 1.92116 A33 1.92655 0.00103 -0.00586 0.00000 -0.00889 1.91766 A34 1.92303 -0.00005 -0.00593 0.00000 -0.00797 1.91506 A35 1.93125 0.00063 -0.00960 0.00000 -0.01090 1.92035 A36 1.85627 -0.00053 -0.00497 0.00000 -0.00402 1.85225 A37 2.01223 0.00082 -0.00716 0.00000 -0.00923 2.00299 A38 2.13377 -0.00061 0.01706 0.00000 0.02127 2.15505 A39 2.13639 -0.00021 -0.00944 0.00000 -0.01151 2.12488 A40 2.12986 -0.00095 0.01731 0.00000 0.02131 2.15117 A41 2.02622 0.00042 -0.01266 0.00000 -0.01460 2.01161 A42 2.12616 0.00054 -0.00420 0.00000 -0.00622 2.11994 A43 2.10320 0.00138 0.00426 0.00000 0.00473 2.10793 A44 2.13454 -0.00032 -0.00196 0.00000 -0.00219 2.13235 A45 2.04544 -0.00106 -0.00230 0.00000 -0.00253 2.04291 A46 2.10068 0.00183 0.00598 0.00000 0.00663 2.10731 A47 2.13686 -0.00064 -0.00336 0.00000 -0.00368 2.13318 A48 2.04565 -0.00119 -0.00263 0.00000 -0.00295 2.04270 D1 -0.31732 -0.00123 -0.23105 0.00000 -0.23072 -0.54805 D2 -2.47819 -0.00099 -0.21790 0.00000 -0.21751 -2.69571 D3 1.76634 -0.00071 -0.20830 0.00000 -0.20697 1.55937 D4 1.82706 -0.00032 -0.23456 0.00000 -0.23394 1.59312 D5 -0.33381 -0.00008 -0.22141 0.00000 -0.22073 -0.55454 D6 -2.37246 0.00020 -0.21181 0.00000 -0.21018 -2.58264 D7 -2.41933 -0.00075 -0.24731 0.00000 -0.24805 -2.66738 D8 1.70299 -0.00051 -0.23416 0.00000 -0.23484 1.46815 D9 -0.33566 -0.00023 -0.22456 0.00000 -0.22429 -0.55995 D10 -0.78860 0.00167 0.28437 0.00000 0.28440 -0.50419 D11 1.32434 0.00093 0.29316 0.00000 0.29407 1.61840 D12 -2.91127 0.00064 0.28019 0.00000 0.28019 -2.63109 D13 -2.94210 0.00097 0.29094 0.00000 0.29024 -2.65187 D14 -0.82917 0.00024 0.29973 0.00000 0.29990 -0.52927 D15 1.21840 -0.00006 0.28675 0.00000 0.28602 1.50443 D16 1.30610 0.00132 0.29897 0.00000 0.29959 1.60569 D17 -2.86415 0.00059 0.30775 0.00000 0.30925 -2.55490 D18 -0.81658 0.00029 0.29478 0.00000 0.29538 -0.52120 D19 1.08578 -0.00130 -0.05227 0.00000 -0.04987 1.03591 D20 -3.01471 -0.00176 -0.02556 0.00000 -0.02138 -3.03609 D21 -0.94748 -0.00153 -0.05398 0.00000 -0.05231 -0.99979 D22 -3.02778 -0.00083 -0.07300 0.00000 -0.07203 -3.09981 D23 -0.84508 -0.00129 -0.04628 0.00000 -0.04354 -0.88862 D24 1.22215 -0.00107 -0.07470 0.00000 -0.07447 1.14767 D25 -1.00732 -0.00097 -0.07441 0.00000 -0.07438 -1.08170 D26 1.17539 -0.00144 -0.04770 0.00000 -0.04589 1.12949 D27 -3.04057 -0.00121 -0.07612 0.00000 -0.07683 -3.11740 D28 -0.64230 0.00104 0.24995 0.00000 0.25049 -0.39181 D29 1.55845 0.00085 0.24016 0.00000 0.23887 1.79732 D30 -2.67902 0.00014 0.24631 0.00000 0.24559 -2.43343 D31 -2.79043 0.00070 0.23882 0.00000 0.24133 -2.54910 D32 -0.58968 0.00050 0.22903 0.00000 0.22971 -0.35997 D33 1.45604 -0.00021 0.23518 0.00000 0.23643 1.69246 D34 1.40652 0.00076 0.25121 0.00000 0.25298 1.65949 D35 -2.67592 0.00057 0.24141 0.00000 0.24135 -2.43457 D36 -0.63020 -0.00014 0.24756 0.00000 0.24807 -0.38213 D37 1.35095 0.00043 -0.17048 0.00000 -0.17242 1.17853 D38 -1.74856 0.00021 -0.18837 0.00000 -0.18972 -1.93828 D39 -2.76247 -0.00029 -0.15014 0.00000 -0.14936 -2.91183 D40 0.42120 -0.00050 -0.16804 0.00000 -0.16666 0.25453 D41 -0.70328 0.00016 -0.15244 0.00000 -0.15150 -0.85478 D42 2.48039 -0.00005 -0.17033 0.00000 -0.16881 2.31159 D43 -0.46143 -0.00029 -0.19492 0.00000 -0.19494 -0.65638 D44 -2.60472 -0.00075 -0.19032 0.00000 -0.18981 -2.79452 D45 1.64423 -0.00070 -0.18626 0.00000 -0.18469 1.45954 D46 -2.67659 0.00078 -0.21035 0.00000 -0.21310 -2.88969 D47 1.46331 0.00032 -0.20575 0.00000 -0.20796 1.25535 D48 -0.57093 0.00036 -0.20169 0.00000 -0.20284 -0.77377 D49 1.55397 0.00099 -0.18936 0.00000 -0.18912 1.36486 D50 -0.58931 0.00053 -0.18476 0.00000 -0.18398 -0.77329 D51 -2.62355 0.00058 -0.18070 0.00000 -0.17886 -2.80241 D52 0.42319 0.00004 -0.15819 0.00000 -0.15857 0.26461 D53 -2.76433 0.00019 -0.14372 0.00000 -0.14467 -2.90900 D54 2.60961 -0.00042 -0.14517 0.00000 -0.14130 2.46831 D55 -0.57791 -0.00028 -0.13070 0.00000 -0.12740 -0.70530 D56 -1.61166 -0.00010 -0.16590 0.00000 -0.16541 -1.77707 D57 1.48401 0.00005 -0.15143 0.00000 -0.15151 1.33250 D58 1.23985 -0.00246 -0.08700 0.00000 -0.08390 1.15595 D59 -0.87564 -0.00149 -0.09582 0.00000 -0.09457 -0.97022 D60 -2.92351 -0.00119 -0.08056 0.00000 -0.07840 -3.00191 D61 -2.91065 -0.00106 -0.08809 0.00000 -0.08616 -2.99681 D62 1.25703 -0.00009 -0.09690 0.00000 -0.09683 1.16020 D63 -0.79084 0.00021 -0.08165 0.00000 -0.08065 -0.87149 D64 -0.87763 -0.00129 -0.09036 0.00000 -0.08947 -0.96710 D65 -2.99313 -0.00032 -0.09917 0.00000 -0.10014 -3.09327 D66 1.24219 -0.00002 -0.08392 0.00000 -0.08397 1.15822 D67 -0.02440 0.00023 0.01536 0.00000 0.01455 -0.00985 D68 3.11892 0.00011 0.01235 0.00000 0.01172 3.13064 D69 -3.12093 -0.00003 -0.00384 0.00000 -0.00406 -3.12499 D70 0.02239 -0.00014 -0.00685 0.00000 -0.00689 0.01550 D71 -0.02317 -0.00065 0.00339 0.00000 0.00435 -0.01882 D72 3.12264 -0.00042 0.00121 0.00000 0.00111 3.12376 D73 -3.11622 -0.00080 -0.01181 0.00000 -0.01024 -3.12646 D74 0.02959 -0.00057 -0.01400 0.00000 -0.01347 0.01612 D75 -0.20063 -0.00003 0.07707 0.00000 0.07639 -0.12424 D76 2.93932 0.00008 0.07993 0.00000 0.07908 3.01840 D77 2.93695 -0.00024 0.07915 0.00000 0.07946 3.01641 D78 -0.20628 -0.00014 0.08201 0.00000 0.08215 -0.12413 Item Value Threshold Converged? Maximum Force 0.005448 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.802334 0.001800 NO RMS Displacement 0.194166 0.001200 NO Predicted change in Energy=-1.584371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.270602 -1.248870 0.183291 2 6 0 -2.762670 -0.992895 0.334767 3 6 0 -2.235068 0.040942 -0.687641 4 6 0 -2.948479 1.420812 -0.550634 5 6 0 -4.325595 1.279152 0.134796 6 6 0 -5.030557 -0.007585 -0.311130 7 1 0 -0.208457 -0.788596 -0.872948 8 1 0 -4.447959 -2.091071 -0.507257 9 1 0 -2.206509 -1.940331 0.236393 10 6 0 -0.735978 0.111736 -0.560266 11 6 0 -2.136505 2.475047 0.148422 12 1 0 -4.949598 2.162349 -0.093044 13 1 0 -5.111047 -0.026085 -1.413339 14 6 0 -0.816419 2.367902 0.357623 15 6 0 -0.084564 1.178406 -0.074893 16 1 0 -2.690866 3.362840 0.453741 17 1 0 -0.242950 3.149196 0.851326 18 1 0 0.998864 1.203742 0.017374 19 1 0 -3.122254 1.782429 -1.598655 20 1 0 -2.477979 -0.337114 -1.711491 21 1 0 -2.550255 -0.617485 1.358281 22 1 0 -4.676043 -1.565381 1.165282 23 1 0 -6.067901 -0.023929 0.073041 24 1 0 -4.203173 1.268783 1.236342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536986 0.000000 3 C 2.562330 1.546771 0.000000 4 C 3.068201 2.577681 1.559413 0.000000 5 C 2.529085 2.764944 2.565126 1.544775 0.000000 6 C 1.537131 2.555646 2.821148 2.536283 1.533465 7 H 4.222383 2.832723 2.197641 3.534557 4.716138 8 H 1.103455 2.180640 3.078133 3.818854 3.433017 9 H 2.177480 1.103009 2.186343 3.530894 3.855634 10 C 3.859754 2.475637 1.506157 2.570785 3.838140 11 C 4.292219 3.528942 2.575575 1.503128 2.494487 12 H 3.489099 3.862801 3.496081 2.182600 1.105137 13 H 2.179628 3.083094 2.966882 2.741254 2.171935 14 C 5.004279 3.883731 2.918884 2.503515 3.680943 15 C 4.845745 3.471977 2.508775 2.913263 4.247406 16 H 4.882272 4.357951 3.541965 2.201501 2.667550 17 H 6.000936 4.875730 3.999775 3.503240 4.547358 18 H 5.814646 4.367504 3.508200 3.993904 5.326288 19 H 3.699028 3.401447 2.156345 1.122191 2.169371 20 H 2.763149 2.167549 1.118123 2.158533 3.071608 21 H 2.176889 1.110691 2.172249 2.820850 2.871581 22 H 1.108543 2.162982 3.460051 3.853076 3.045666 23 H 2.177824 3.454265 3.908127 3.493857 2.176571 24 H 2.729843 2.828970 3.013759 2.188756 1.108377 6 7 8 9 10 6 C 0.000000 7 H 4.917140 0.000000 8 H 2.172280 4.450118 0.000000 9 H 3.465622 2.559168 2.366397 0.000000 10 C 4.303454 1.089333 4.316709 2.647283 0.000000 11 C 3.840597 3.925804 5.159668 4.416809 2.837068 12 H 2.182368 5.638683 4.302882 4.946215 4.709342 13 H 1.105299 4.990876 2.350498 3.849973 4.459592 14 C 4.883557 3.442006 5.815371 4.528566 2.437063 15 C 5.091682 2.126344 5.469519 3.784979 1.340787 16 H 4.173602 5.015664 5.809995 5.329678 3.926764 17 H 5.851303 4.298897 6.854797 5.489717 3.385532 18 H 6.158665 2.493934 6.387403 4.495284 2.129747 19 H 2.916075 3.953104 4.237056 4.250285 3.092536 20 H 2.930061 2.461243 2.899546 2.537371 2.135732 21 H 3.051362 3.239086 3.041869 1.768252 2.739377 22 H 2.175362 4.971629 1.767981 2.664961 4.616747 23 H 1.106317 5.984371 2.689616 4.313888 5.371116 24 H 2.169874 4.963836 3.793241 3.909601 4.072837 11 12 13 14 15 11 C 0.000000 12 H 2.840700 0.000000 13 H 4.188396 2.560954 0.000000 14 C 1.340847 4.162754 5.226022 0.000000 15 C 2.437542 4.963570 5.339267 1.462047 0.000000 16 H 1.090280 2.615726 4.563779 2.124309 3.441514 17 H 2.129343 4.900840 6.237747 1.087672 2.183342 18 H 3.385843 6.026220 6.394563 2.183184 1.087645 19 H 2.122192 2.397997 2.694506 3.080045 3.451703 20 H 3.388825 3.869830 2.668086 3.789343 3.271649 21 H 3.346446 3.948502 3.819593 3.594445 3.370288 22 H 4.879377 3.943880 3.034460 5.569535 5.490727 23 H 4.659017 2.461299 1.767738 5.777534 6.104737 24 H 2.628642 1.767167 3.085731 3.667466 4.323245 16 17 18 19 20 16 H 0.000000 17 H 2.489178 0.000000 18 H 4.297235 2.454052 0.000000 19 H 2.626048 4.020056 4.464308 0.000000 20 H 4.292227 4.870086 4.177517 2.218171 0.000000 21 H 4.084232 4.446183 4.208461 3.851005 3.083396 22 H 5.360465 6.479052 6.417967 4.611013 3.823081 23 H 4.797864 6.678660 7.172827 3.838532 4.021216 24 H 2.699002 4.400858 5.343342 3.077243 3.774244 21 22 23 24 21 H 0.000000 22 H 2.335536 0.000000 23 H 3.791831 2.346558 0.000000 24 H 2.510979 2.874220 2.549821 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 -2.328773 0.844330 -0.348169 2 6 0 -0.876988 1.315777 -0.528125 3 6 0 0.070669 0.726820 0.543125 4 6 0 0.090438 -0.832266 0.518030 5 6 0 -1.188788 -1.403005 -0.133252 6 6 0 -2.417778 -0.569304 0.248897 7 1 0 1.468436 2.421235 0.612606 8 1 0 -2.884083 1.551919 0.291020 9 1 0 -0.832044 2.417696 -0.508607 10 6 0 1.427480 1.358831 0.375397 11 6 0 1.305560 -1.429285 -0.134994 12 1 0 -1.325119 -2.456808 0.170460 13 1 0 -2.501934 -0.511685 1.349481 14 6 0 2.421050 -0.730534 -0.390532 15 6 0 2.505891 0.690860 -0.058833 16 1 0 1.234991 -2.492718 -0.364866 17 1 0 3.296517 -1.184509 -0.849328 18 1 0 3.474346 1.170349 -0.181948 19 1 0 0.102908 -1.156866 1.592177 20 1 0 -0.325584 1.019056 1.547008 21 1 0 -0.508894 1.011583 -1.530925 22 1 0 -2.831482 0.862168 -1.336013 23 1 0 -3.339423 -1.069275 -0.103999 24 1 0 -1.081203 -1.415491 -1.236325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5559227 1.1300354 0.8653174 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 306.0041438507 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 Lowest energy guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.004891 0.000675 0.007898 Ang= 1.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.011159 -0.001475 -0.014798 Ang= -2.13 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) = 0.143757095516E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0004 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 0.000832674 0.000605489 0.001112903 2 6 -0.000333556 0.002961332 0.001216190 3 6 -0.001302095 -0.001457858 0.001849038 4 6 -0.000435772 -0.002088126 -0.000624590 5 6 -0.000544665 -0.000176626 -0.000005942 6 6 0.000069448 0.000862698 0.001560944 7 1 -0.000102459 0.000435824 -0.000029603 8 1 0.000000391 -0.000565885 -0.000606644 9 1 0.000102206 -0.000686730 -0.000158290 10 6 0.001069652 -0.000529866 -0.000384384 11 6 -0.000018418 0.002394556 0.000940165 12 1 -0.000032100 -0.000428415 -0.000240564 13 1 -0.000299677 -0.000144116 -0.000488225 14 6 0.000130979 0.000001896 -0.000348683 15 6 -0.000451215 -0.000299868 0.000144146 16 1 0.000142958 -0.000764875 0.000273317 17 1 0.000140511 0.000007424 -0.000152839 18 1 0.000072534 0.000073324 0.000030357 19 1 0.000272581 0.001387635 -0.000176121 20 1 0.000201891 -0.000853967 -0.001080299 21 1 -0.000035109 -0.000568473 -0.001156683 22 1 0.000002494 -0.000385761 -0.000923852 23 1 0.000325351 0.000071825 -0.000365434 24 1 0.000191397 0.000148561 -0.000384904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961332 RMS 0.000806249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483017 RMS 0.000335793 Search for a local minimum. Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 26 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00294 0.00634 0.00720 0.01816 Eigenvalues --- 0.02182 0.02306 0.02397 0.02500 0.02741 Eigenvalues --- 0.03340 0.04355 0.04641 0.05148 0.05558 Eigenvalues --- 0.05702 0.06118 0.06146 0.06369 0.06550 Eigenvalues --- 0.06890 0.06978 0.07691 0.08747 0.09000 Eigenvalues --- 0.09249 0.09349 0.09576 0.10070 0.11182 Eigenvalues --- 0.12729 0.13532 0.15927 0.15991 0.16005 Eigenvalues --- 0.16071 0.16345 0.18575 0.19827 0.21235 Eigenvalues --- 0.21997 0.28246 0.33267 0.33657 0.33714 Eigenvalues --- 0.33774 0.34895 0.36370 0.37159 0.37204 Eigenvalues --- 0.37226 0.37231 0.37259 0.37315 0.37392 Eigenvalues --- 0.37631 0.38339 0.40912 0.41314 0.44521 Eigenvalues --- 0.45335 0.50351 0.54637 0.55043 0.57097 Eigenvalues --- 0.67081 RFO step: Lambda=-2.35651219D-04 EMin= 3.23192380D-04 Quartic linear search produced a step of -0.01055. Iteration 1 RMS(Cart)= 0.02730159 RMS(Int)= 0.00030388 Iteration 2 RMS(Cart)= 0.00044209 RMS(Int)= 0.00007809 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90448 -0.00062 -0.00003 -0.00139 -0.00134 2.90314 R2 2.90476 0.00009 0.00001 0.00038 0.00051 2.90526 R3 2.08523 0.00081 0.00002 0.00311 0.00313 2.08836 R4 2.09484 -0.00071 -0.00001 -0.00270 -0.00271 2.09213 R5 2.92297 -0.00129 -0.00004 -0.00143 -0.00147 2.92150 R6 2.08438 0.00066 0.00004 0.00077 0.00081 2.08519 R7 2.09890 -0.00126 -0.00003 -0.00369 -0.00371 2.09519 R8 2.94686 0.00067 0.00003 -0.00133 -0.00154 2.94532 R9 2.84622 0.00061 0.00001 0.00151 0.00148 2.84770 R10 2.11295 0.00123 0.00004 0.00253 0.00257 2.11551 R11 2.91920 0.00000 0.00000 0.00072 0.00063 2.91984 R12 2.84050 0.00148 0.00003 0.00363 0.00360 2.84410 R13 2.12063 0.00057 0.00001 0.00073 0.00074 2.12137 R14 2.89783 -0.00078 -0.00002 -0.00146 -0.00146 2.89637 R15 2.08841 -0.00027 0.00000 -0.00013 -0.00013 2.08828 R16 2.09453 -0.00036 0.00000 -0.00139 -0.00139 2.09313 R17 2.08871 0.00051 0.00001 0.00176 0.00177 2.09048 R18 2.09064 -0.00043 0.00000 -0.00137 -0.00137 2.08926 R19 2.05854 -0.00040 0.00000 -0.00126 -0.00126 2.05728 R20 2.53372 -0.00005 -0.00001 -0.00025 -0.00018 2.53354 R21 2.53383 0.00017 -0.00001 0.00005 0.00009 2.53392 R22 2.06033 -0.00062 -0.00001 -0.00171 -0.00172 2.05861 R23 2.76287 0.00021 -0.00002 0.00056 0.00066 2.76353 R24 2.05540 0.00001 0.00001 -0.00018 -0.00018 2.05522 R25 2.05535 0.00008 0.00001 -0.00012 -0.00011 2.05524 A1 1.96304 0.00001 0.00006 0.00280 0.00282 1.96586 A2 1.92461 -0.00011 -0.00006 -0.00374 -0.00377 1.92084 A3 1.89555 0.00017 0.00002 0.00496 0.00496 1.90051 A4 1.91302 0.00013 -0.00002 -0.00326 -0.00327 1.90976 A5 1.91206 -0.00007 0.00003 0.00066 0.00068 1.91274 A6 1.85215 -0.00015 -0.00003 -0.00157 -0.00160 1.85055 A7 1.96148 0.00010 0.00000 -0.00533 -0.00541 1.95607 A8 1.92074 -0.00020 -0.00007 -0.00091 -0.00093 1.91981 A9 1.91213 0.00008 0.00004 0.00441 0.00444 1.91657 A10 1.92109 -0.00018 -0.00002 -0.00029 -0.00030 1.92079 A11 1.89438 0.00020 0.00007 0.00087 0.00097 1.89536 A12 1.85051 0.00000 -0.00002 0.00175 0.00171 1.85222 A13 1.95768 -0.00009 0.00002 -0.00323 -0.00338 1.95431 A14 1.89127 0.00021 -0.00001 0.00333 0.00356 1.89483 A15 1.88091 0.00000 -0.00001 0.00152 0.00150 1.88241 A16 1.98922 -0.00015 0.00010 -0.00427 -0.00432 1.98490 A17 1.85485 0.00030 0.00000 0.00374 0.00382 1.85867 A18 1.88553 -0.00027 -0.00011 -0.00076 -0.00087 1.88466 A19 1.94515 -0.00023 0.00004 0.00181 0.00162 1.94678 A20 1.99801 0.00020 0.00009 -0.00311 -0.00316 1.99485 A21 1.84828 0.00047 0.00002 0.00688 0.00696 1.85524 A22 1.91721 0.00003 -0.00010 -0.00165 -0.00148 1.91572 A23 1.88167 0.00000 -0.00002 0.00422 0.00419 1.88586 A24 1.86708 -0.00047 -0.00002 -0.00778 -0.00780 1.85928 A25 1.93665 0.00002 0.00002 0.01020 0.00990 1.94655 A26 1.91622 0.00010 0.00001 -0.00277 -0.00263 1.91359 A27 1.92130 -0.00017 -0.00003 -0.00353 -0.00349 1.91781 A28 1.92950 -0.00016 -0.00003 -0.00463 -0.00455 1.92495 A29 1.90915 0.00013 0.00003 -0.00173 -0.00162 1.90753 A30 1.84911 0.00009 0.00000 0.00197 0.00190 1.85101 A31 1.93562 -0.00004 0.00012 0.00517 0.00522 1.94084 A32 1.92116 -0.00003 -0.00003 -0.00247 -0.00250 1.91866 A33 1.91766 0.00008 0.00000 -0.00032 -0.00029 1.91738 A34 1.91506 0.00003 -0.00001 -0.00097 -0.00098 1.91408 A35 1.92035 0.00009 -0.00004 -0.00110 -0.00111 1.91923 A36 1.85225 -0.00014 -0.00004 -0.00060 -0.00065 1.85160 A37 2.00299 0.00019 -0.00002 0.00141 0.00148 2.00448 A38 2.15505 -0.00019 0.00006 -0.00269 -0.00282 2.15223 A39 2.12488 0.00000 -0.00003 0.00126 0.00132 2.12619 A40 2.15117 -0.00061 0.00006 -0.00442 -0.00460 2.14658 A41 2.01161 0.00022 -0.00006 0.00250 0.00257 2.01418 A42 2.11994 0.00039 0.00000 0.00186 0.00198 2.12192 A43 2.10793 0.00020 0.00002 -0.00027 -0.00030 2.10763 A44 2.13235 0.00003 -0.00001 0.00115 0.00116 2.13351 A45 2.04291 -0.00023 -0.00001 -0.00087 -0.00086 2.04204 A46 2.10731 0.00049 0.00003 0.00046 0.00046 2.10777 A47 2.13318 -0.00017 -0.00002 0.00055 0.00054 2.13372 A48 2.04270 -0.00032 -0.00001 -0.00100 -0.00101 2.04169 D1 -0.54805 -0.00044 -0.00138 0.00065 -0.00071 -0.54876 D2 -2.69571 -0.00013 -0.00131 0.00544 0.00413 -2.69158 D3 1.55937 -0.00005 -0.00126 0.00128 0.00001 1.55938 D4 1.59312 -0.00034 -0.00141 -0.00431 -0.00569 1.58743 D5 -0.55454 -0.00003 -0.00133 0.00048 -0.00085 -0.55539 D6 -2.58264 0.00004 -0.00128 -0.00367 -0.00498 -2.58762 D7 -2.66738 -0.00048 -0.00147 -0.00542 -0.00687 -2.67424 D8 1.46815 -0.00017 -0.00139 -0.00063 -0.00203 1.46612 D9 -0.55995 -0.00010 -0.00135 -0.00478 -0.00615 -0.56610 D10 -0.50419 0.00008 0.00170 0.00239 0.00413 -0.50006 D11 1.61840 0.00007 0.00174 0.00293 0.00468 1.62308 D12 -2.63109 -0.00007 0.00168 0.00057 0.00226 -2.62883 D13 -2.65187 0.00011 0.00175 0.00762 0.00940 -2.64247 D14 -0.52927 0.00011 0.00179 0.00816 0.00995 -0.51932 D15 1.50443 -0.00003 0.00172 0.00580 0.00752 1.51195 D16 1.60569 0.00026 0.00178 0.01099 0.01280 1.61849 D17 -2.55490 0.00025 0.00182 0.01153 0.01334 -2.54156 D18 -0.52120 0.00011 0.00176 0.00917 0.01092 -0.51028 D19 1.03591 0.00028 -0.00034 0.02024 0.01988 1.05578 D20 -3.03609 0.00018 -0.00020 0.01491 0.01455 -3.02154 D21 -0.99979 -0.00003 -0.00034 0.01658 0.01620 -0.98359 D22 -3.09981 -0.00004 -0.00045 0.01510 0.01468 -3.08514 D23 -0.88862 -0.00014 -0.00031 0.00977 0.00935 -0.87927 D24 1.14767 -0.00035 -0.00045 0.01143 0.01100 1.15868 D25 -1.08170 -0.00003 -0.00045 0.01752 0.01711 -1.06459 D26 1.12949 -0.00013 -0.00030 0.01219 0.01178 1.14128 D27 -3.11740 -0.00034 -0.00045 0.01386 0.01344 -3.10396 D28 -0.39181 -0.00013 0.00149 -0.04295 -0.04145 -0.43326 D29 1.79732 -0.00012 0.00145 -0.04619 -0.04466 1.75266 D30 -2.43343 -0.00028 0.00148 -0.05296 -0.05145 -2.48488 D31 -2.54910 -0.00022 0.00140 -0.04149 -0.04017 -2.58927 D32 -0.35997 -0.00021 0.00136 -0.04473 -0.04338 -0.40335 D33 1.69246 -0.00037 0.00139 -0.05150 -0.05017 1.64230 D34 1.65949 0.00001 0.00148 -0.04059 -0.03914 1.62035 D35 -2.43457 0.00002 0.00144 -0.04382 -0.04235 -2.47691 D36 -0.38213 -0.00014 0.00147 -0.05059 -0.04914 -0.43127 D37 1.17853 0.00012 -0.00100 0.03228 0.03137 1.20991 D38 -1.93828 0.00007 -0.00111 0.03307 0.03201 -1.90627 D39 -2.91183 0.00005 -0.00091 0.02755 0.02660 -2.88524 D40 0.25453 0.00000 -0.00102 0.02833 0.02724 0.28177 D41 -0.85478 0.00015 -0.00092 0.02913 0.02818 -0.82660 D42 2.31159 0.00010 -0.00103 0.02992 0.02882 2.34041 D43 -0.65638 -0.00005 -0.00117 0.04424 0.04306 -0.61331 D44 -2.79452 0.00008 -0.00114 0.04514 0.04398 -2.75055 D45 1.45954 0.00001 -0.00113 0.04643 0.04522 1.50477 D46 -2.88969 -0.00016 -0.00123 0.04824 0.04715 -2.84254 D47 1.25535 -0.00003 -0.00121 0.04914 0.04806 1.30341 D48 -0.77377 -0.00010 -0.00119 0.05043 0.04931 -0.72446 D49 1.36486 0.00039 -0.00113 0.05602 0.05489 1.41975 D50 -0.77329 0.00052 -0.00111 0.05693 0.05580 -0.71749 D51 -2.80241 0.00044 -0.00110 0.05822 0.05705 -2.74536 D52 0.26461 0.00030 -0.00094 0.03791 0.03698 0.30159 D53 -2.90900 0.00034 -0.00085 0.03605 0.03525 -2.87376 D54 2.46831 0.00017 -0.00091 0.03656 0.03548 2.50379 D55 -0.70530 0.00021 -0.00082 0.03470 0.03375 -0.67155 D56 -1.77707 -0.00008 -0.00100 0.03635 0.03534 -1.74174 D57 1.33250 -0.00004 -0.00090 0.03449 0.03360 1.36610 D58 1.15595 -0.00008 -0.00055 -0.02561 -0.02622 1.12973 D59 -0.97022 -0.00005 -0.00059 -0.02526 -0.02586 -0.99608 D60 -3.00191 0.00005 -0.00050 -0.02332 -0.02386 -3.02577 D61 -2.99681 -0.00007 -0.00055 -0.02535 -0.02595 -3.02276 D62 1.16020 -0.00003 -0.00058 -0.02499 -0.02559 1.13461 D63 -0.87149 0.00007 -0.00050 -0.02306 -0.02358 -0.89507 D64 -0.96710 0.00003 -0.00055 -0.02666 -0.02721 -0.99431 D65 -3.09327 0.00007 -0.00058 -0.02631 -0.02685 -3.12012 D66 1.15822 0.00017 -0.00050 -0.02437 -0.02485 1.13338 D67 -0.00985 0.00006 0.00010 0.00020 0.00034 -0.00952 D68 3.13064 0.00005 0.00008 -0.00070 -0.00058 3.13006 D69 -3.12499 0.00000 -0.00002 0.00103 0.00102 -3.12397 D70 0.01550 -0.00001 -0.00004 0.00014 0.00011 0.01561 D71 -0.01882 -0.00023 0.00001 -0.00956 -0.00958 -0.02840 D72 3.12376 -0.00015 0.00001 -0.00639 -0.00637 3.11739 D73 -3.12646 -0.00027 -0.00009 -0.00759 -0.00774 -3.13420 D74 0.01612 -0.00019 -0.00009 -0.00442 -0.00453 0.01159 D75 -0.12424 0.00004 0.00047 -0.01141 -0.01090 -0.13514 D76 3.01840 0.00005 0.00049 -0.01057 -0.01004 3.00836 D77 3.01641 -0.00004 0.00047 -0.01442 -0.01395 3.00246 D78 -0.12413 -0.00002 0.00049 -0.01358 -0.01308 -0.13722 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.133063 0.001800 NO RMS Displacement 0.027289 0.001200 NO Predicted change in Energy=-1.247248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.262521 -1.243858 0.200182 2 6 0 -2.756443 -0.979834 0.349040 3 6 0 -2.239919 0.040774 -0.690985 4 6 0 -2.945503 1.423487 -0.551425 5 6 0 -4.337314 1.286471 0.105429 6 6 0 -5.030853 -0.014868 -0.312501 7 1 0 -0.212900 -0.778201 -0.926154 8 1 0 -4.432275 -2.095027 -0.483904 9 1 0 -2.196776 -1.926653 0.260283 10 6 0 -0.738283 0.113113 -0.587436 11 6 0 -2.136919 2.460196 0.181067 12 1 0 -4.962283 2.157270 -0.163458 13 1 0 -5.114074 -0.055024 -1.414870 14 6 0 -0.815118 2.350131 0.377853 15 6 0 -0.084654 1.173124 -0.090850 16 1 0 -2.693086 3.333995 0.518531 17 1 0 -0.238867 3.117372 0.889808 18 1 0 0.999842 1.202683 -0.014431 19 1 0 -3.090066 1.810177 -1.595340 20 1 0 -2.497894 -0.346366 -1.709224 21 1 0 -2.541938 -0.589364 1.364321 22 1 0 -4.670749 -1.554143 1.181387 23 1 0 -6.066640 -0.031490 0.073761 24 1 0 -4.237331 1.310029 1.208295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536275 0.000000 3 C 2.556438 1.545991 0.000000 4 C 3.068254 2.573428 1.558596 0.000000 5 C 2.533208 2.773921 2.566145 1.545111 0.000000 6 C 1.537398 2.557682 2.817030 2.544530 1.532693 7 H 4.229054 2.852435 2.198825 3.529160 4.726290 8 H 1.105114 2.178501 3.067727 3.820339 3.433782 9 H 2.176494 1.103436 2.185758 3.527450 3.863942 10 C 3.857716 2.478808 1.506940 2.567138 3.848357 11 C 4.270663 3.499404 2.573847 1.505031 2.495012 12 H 3.491357 3.869084 3.488425 2.180907 1.105069 13 H 2.178730 3.086272 2.965460 2.763011 2.171239 14 C 4.983263 3.854638 2.916436 2.502152 3.689369 15 C 4.835399 3.459362 2.507499 2.908483 4.258696 16 H 4.849867 4.317622 3.537456 2.204214 2.658287 17 H 5.973752 4.839185 3.996070 3.503182 4.556831 18 H 5.807245 4.359491 3.507679 3.987840 5.339159 19 H 3.731714 3.417028 2.161342 1.122581 2.173134 20 H 2.750497 2.169004 1.119481 2.161766 3.056565 21 H 2.178070 1.108726 2.170846 2.807938 2.885644 22 H 1.107109 2.164995 3.458102 3.852972 3.055806 23 H 2.177306 3.454351 3.903057 3.499902 2.174533 24 H 2.745772 2.859164 3.034456 2.185933 1.107639 6 7 8 9 10 6 C 0.000000 7 H 4.916494 0.000000 8 H 2.171344 4.442155 0.000000 9 H 3.466265 2.581151 2.362122 0.000000 10 C 4.303269 1.088668 4.304902 2.646975 0.000000 11 C 3.839844 3.926194 5.144015 4.387972 2.838235 12 H 2.178325 5.635187 4.297164 4.950355 4.711742 13 H 1.106235 4.978286 2.343749 3.849644 4.456508 14 C 4.882850 3.442319 5.795332 4.495963 2.437608 15 C 5.091694 2.126464 5.453175 3.767357 1.340691 16 H 4.167811 5.014837 5.788258 5.290315 3.926640 17 H 5.849753 4.298125 6.829411 5.447192 3.384854 18 H 6.159590 2.495172 6.372063 4.481805 2.129923 19 H 2.956877 3.927543 4.276381 4.266756 3.070307 20 H 2.911461 2.453747 2.881155 2.543017 2.136764 21 H 3.055564 3.272057 3.042421 1.768157 2.748818 22 H 2.175027 4.991616 1.767094 2.666034 4.623069 23 H 1.105590 5.985288 2.690785 4.313036 5.371172 24 H 2.167452 5.011249 3.807354 3.941916 4.111033 11 12 13 14 15 11 C 0.000000 12 H 2.862367 0.000000 13 H 4.211507 2.546236 0.000000 14 C 1.340894 4.186787 5.242103 0.000000 15 C 2.437681 4.976453 5.343823 1.462397 0.000000 16 H 1.089371 2.645571 4.591805 2.124746 3.441603 17 H 2.129976 4.933744 6.256459 1.087577 2.183019 18 H 3.385089 6.039899 6.397110 2.182797 1.087586 19 H 2.118168 2.382427 2.758288 3.059482 3.420794 20 H 3.402983 3.838073 2.648758 3.802462 3.278980 21 H 3.296050 3.966885 3.824304 3.549036 3.355911 22 H 4.851375 3.958306 3.030586 5.545710 5.485330 23 H 4.654322 2.463037 1.767473 5.774346 6.104290 24 H 2.605726 1.767790 3.084322 3.671918 4.353303 16 17 18 19 20 16 H 0.000000 17 H 2.491579 0.000000 18 H 4.297006 2.453178 0.000000 19 H 2.635918 4.001757 4.426700 0.000000 20 H 4.306512 4.884225 4.184021 2.239267 0.000000 21 H 4.016336 4.389669 4.201975 3.849395 3.083450 22 H 5.314548 6.445902 6.417606 4.639766 3.812566 23 H 4.785935 6.674145 7.173990 3.877838 4.001766 24 H 2.637594 4.399504 5.379085 3.070299 3.779047 21 22 23 24 21 H 0.000000 22 H 2.344376 0.000000 23 H 3.794772 2.343890 0.000000 24 H 2.550763 2.896904 2.536378 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 -2.312977 0.854952 -0.369423 2 6 0 -0.855996 1.308346 -0.547695 3 6 0 0.071339 0.726145 0.543717 4 6 0 0.089248 -0.832215 0.523306 5 6 0 -1.204356 -1.406390 -0.096596 6 6 0 -2.424618 -0.546902 0.251814 7 1 0 1.485129 2.406424 0.656358 8 1 0 -2.861350 1.580055 0.258900 9 1 0 -0.800472 2.410375 -0.542955 10 6 0 1.435177 1.350176 0.397434 11 6 0 1.289728 -1.428811 -0.160828 12 1 0 -1.354437 -2.444220 0.252064 13 1 0 -2.521335 -0.465735 1.350820 14 6 0 2.409956 -0.734200 -0.407001 15 6 0 2.508319 0.679242 -0.044906 16 1 0 1.204374 -2.483765 -0.418734 17 1 0 3.278656 -1.183689 -0.882547 18 1 0 3.482765 1.149826 -0.153760 19 1 0 0.136691 -1.160786 1.595676 20 1 0 -0.340964 1.026243 1.540304 21 1 0 -0.480655 0.985391 -1.539710 22 1 0 -2.814725 0.864715 -1.356258 23 1 0 -3.348087 -1.041711 -0.101313 24 1 0 -1.100502 -1.465174 -1.197787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5527848 1.1306655 0.8684292 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 306.0565849046 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001550 0.000239 0.003018 Ang= 0.39 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) = 0.142091977854E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0004 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 0.000319894 0.000045197 0.000185450 2 6 -0.000278247 0.002541345 0.000226001 3 6 -0.000938725 -0.001010050 0.000960677 4 6 -0.000330143 -0.001091804 -0.000432256 5 6 -0.000258317 -0.000105236 -0.000183185 6 6 0.000715767 0.000533081 0.000480339 7 1 -0.000058977 0.000235796 -0.000029786 8 1 -0.000021456 -0.000220611 -0.000176959 9 1 0.000130673 -0.000566428 0.000042113 10 6 0.000499836 -0.000456866 -0.000321140 11 6 0.000140757 0.001483861 0.000637909 12 1 -0.000065776 -0.000136137 -0.000034949 13 1 -0.000215174 -0.000057097 -0.000169578 14 6 0.000127571 -0.000104833 -0.000161086 15 6 -0.000255915 -0.000056519 0.000134601 16 1 0.000048497 -0.000479257 0.000149570 17 1 0.000078853 0.000050932 -0.000099101 18 1 0.000124435 0.000025078 0.000004409 19 1 0.000047674 0.000476188 -0.000109252 20 1 0.000129401 -0.000428395 -0.000395263 21 1 -0.000040665 -0.000348128 -0.000354629 22 1 0.000079728 -0.000366956 -0.000269028 23 1 -0.000035237 0.000048526 -0.000206292 24 1 0.000055547 -0.000011689 0.000121435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541345 RMS 0.000493035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082557 RMS 0.000198447 Search for a local minimum. Step number 27 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -1.67D-04 DEPred=-1.25D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.5227D+00 7.5231D-01 Trust test= 1.34D+00 RLast= 2.51D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00212 0.00616 0.00760 0.01815 Eigenvalues --- 0.02184 0.02254 0.02399 0.02465 0.02697 Eigenvalues --- 0.03347 0.04341 0.04667 0.05144 0.05507 Eigenvalues --- 0.05707 0.06122 0.06147 0.06403 0.06505 Eigenvalues --- 0.06889 0.06996 0.07614 0.08358 0.09044 Eigenvalues --- 0.09280 0.09420 0.09524 0.10089 0.11210 Eigenvalues --- 0.12726 0.13505 0.15909 0.15977 0.16000 Eigenvalues --- 0.16076 0.16350 0.18567 0.19891 0.21062 Eigenvalues --- 0.21996 0.28179 0.32902 0.33656 0.33713 Eigenvalues --- 0.33766 0.34857 0.35502 0.37062 0.37212 Eigenvalues --- 0.37222 0.37230 0.37231 0.37296 0.37468 Eigenvalues --- 0.37607 0.38460 0.40866 0.41239 0.43695 Eigenvalues --- 0.44644 0.50344 0.54584 0.54778 0.57075 Eigenvalues --- 0.67050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-1.66464205D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71488 -0.71488 Iteration 1 RMS(Cart)= 0.02440127 RMS(Int)= 0.00024774 Iteration 2 RMS(Cart)= 0.00031565 RMS(Int)= 0.00013358 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90314 -0.00042 -0.00096 -0.00016 -0.00103 2.90211 R2 2.90526 0.00000 0.00036 0.00099 0.00153 2.90680 R3 2.08836 0.00028 0.00224 -0.00015 0.00209 2.09045 R4 2.09213 -0.00016 -0.00194 0.00004 -0.00190 2.09023 R5 2.92150 -0.00108 -0.00105 -0.00163 -0.00273 2.91877 R6 2.08519 0.00055 0.00058 0.00074 0.00131 2.08651 R7 2.09519 -0.00046 -0.00265 -0.00009 -0.00275 2.09244 R8 2.94532 0.00024 -0.00110 0.00043 -0.00109 2.94423 R9 2.84770 0.00032 0.00106 -0.00015 0.00084 2.84855 R10 2.11551 0.00048 0.00183 0.00010 0.00193 2.11745 R11 2.91984 -0.00010 0.00045 0.00008 0.00043 2.92027 R12 2.84410 0.00104 0.00257 0.00152 0.00397 2.84807 R13 2.12137 0.00026 0.00053 0.00014 0.00067 2.12204 R14 2.89637 -0.00048 -0.00104 -0.00023 -0.00119 2.89518 R15 2.08828 -0.00006 -0.00009 0.00000 -0.00009 2.08818 R16 2.09313 0.00013 -0.00100 0.00094 -0.00005 2.09308 R17 2.09048 0.00019 0.00126 -0.00018 0.00109 2.09157 R18 2.08926 -0.00004 -0.00098 0.00033 -0.00065 2.08861 R19 2.05728 -0.00021 -0.00090 -0.00045 -0.00135 2.05594 R20 2.53354 0.00006 -0.00013 0.00012 0.00013 2.53367 R21 2.53392 0.00015 0.00006 0.00019 0.00034 2.53426 R22 2.05861 -0.00036 -0.00123 -0.00085 -0.00208 2.05653 R23 2.76353 0.00007 0.00047 0.00000 0.00068 2.76421 R24 2.05522 0.00003 -0.00013 0.00009 -0.00004 2.05518 R25 2.05524 0.00013 -0.00008 0.00047 0.00039 2.05563 A1 1.96586 -0.00017 0.00201 -0.00371 -0.00185 1.96400 A2 1.92084 -0.00001 -0.00270 0.00056 -0.00207 1.91876 A3 1.90051 0.00007 0.00355 0.00044 0.00400 1.90451 A4 1.90976 0.00015 -0.00234 0.00041 -0.00190 1.90786 A5 1.91274 0.00010 0.00048 0.00335 0.00387 1.91660 A6 1.85055 -0.00014 -0.00114 -0.00085 -0.00200 1.84855 A7 1.95607 0.00008 -0.00387 -0.00433 -0.00847 1.94760 A8 1.91981 -0.00025 -0.00067 -0.00042 -0.00095 1.91887 A9 1.91657 0.00007 0.00317 0.00101 0.00419 1.92075 A10 1.92079 -0.00009 -0.00021 0.00225 0.00209 1.92288 A11 1.89536 0.00023 0.00070 0.00267 0.00344 1.89880 A12 1.85222 -0.00004 0.00122 -0.00092 0.00025 1.85247 A13 1.95431 -0.00006 -0.00241 -0.00404 -0.00676 1.94754 A14 1.89483 0.00009 0.00255 0.00299 0.00595 1.90078 A15 1.88241 -0.00001 0.00107 0.00055 0.00161 1.88402 A16 1.98490 -0.00004 -0.00309 -0.00019 -0.00352 1.98138 A17 1.85867 0.00021 0.00273 0.00167 0.00456 1.86324 A18 1.88466 -0.00020 -0.00062 -0.00090 -0.00154 1.88312 A19 1.94678 -0.00011 0.00116 -0.00211 -0.00130 1.94548 A20 1.99485 0.00005 -0.00226 -0.00094 -0.00347 1.99138 A21 1.85524 0.00021 0.00498 0.00046 0.00557 1.86081 A22 1.91572 0.00007 -0.00106 0.00235 0.00174 1.91746 A23 1.88586 -0.00006 0.00300 -0.00026 0.00274 1.88860 A24 1.85928 -0.00016 -0.00558 0.00058 -0.00500 1.85428 A25 1.94655 -0.00018 0.00708 -0.00291 0.00369 1.95024 A26 1.91359 0.00009 -0.00188 0.00144 -0.00024 1.91335 A27 1.91781 0.00006 -0.00249 0.00138 -0.00101 1.91680 A28 1.92495 -0.00004 -0.00325 0.00084 -0.00225 1.92271 A29 1.90753 0.00007 -0.00116 -0.00073 -0.00176 1.90576 A30 1.85101 0.00000 0.00136 0.00015 0.00142 1.85244 A31 1.94084 0.00006 0.00373 -0.00049 0.00316 1.94400 A32 1.91866 0.00002 -0.00179 0.00089 -0.00092 1.91774 A33 1.91738 0.00001 -0.00020 0.00037 0.00022 1.91760 A34 1.91408 0.00004 -0.00070 0.00043 -0.00026 1.91383 A35 1.91923 -0.00003 -0.00080 -0.00010 -0.00086 1.91837 A36 1.85160 -0.00010 -0.00047 -0.00111 -0.00159 1.85000 A37 2.00448 0.00007 0.00106 0.00075 0.00197 2.00645 A38 2.15223 -0.00006 -0.00201 -0.00110 -0.00344 2.14879 A39 2.12619 -0.00002 0.00094 0.00038 0.00148 2.12767 A40 2.14658 -0.00032 -0.00329 -0.00166 -0.00536 2.14122 A41 2.01418 0.00007 0.00184 0.00040 0.00244 2.01662 A42 2.12192 0.00025 0.00142 0.00128 0.00290 2.12483 A43 2.10763 0.00010 -0.00022 0.00046 0.00016 2.10779 A44 2.13351 0.00000 0.00083 -0.00007 0.00080 2.13431 A45 2.04204 -0.00010 -0.00062 -0.00039 -0.00097 2.04107 A46 2.10777 0.00023 0.00033 0.00042 0.00071 2.10848 A47 2.13372 -0.00010 0.00039 -0.00018 0.00023 2.13395 A48 2.04169 -0.00013 -0.00072 -0.00024 -0.00094 2.04076 D1 -0.54876 -0.00035 -0.00051 -0.01181 -0.01225 -0.56101 D2 -2.69158 -0.00012 0.00295 -0.01138 -0.00843 -2.70001 D3 1.55938 0.00004 0.00000 -0.01061 -0.01064 1.54874 D4 1.58743 -0.00028 -0.00407 -0.01346 -0.01747 1.56996 D5 -0.55539 -0.00005 -0.00061 -0.01303 -0.01365 -0.56904 D6 -2.58762 0.00011 -0.00356 -0.01225 -0.01586 -2.60347 D7 -2.67424 -0.00041 -0.00491 -0.01391 -0.01875 -2.69300 D8 1.46612 -0.00018 -0.00145 -0.01348 -0.01493 1.45119 D9 -0.56610 -0.00002 -0.00440 -0.01271 -0.01714 -0.58324 D10 -0.50006 -0.00005 0.00296 0.00209 0.00511 -0.49495 D11 1.62308 0.00006 0.00335 0.00292 0.00626 1.62935 D12 -2.62883 -0.00005 0.00161 0.00230 0.00393 -2.62490 D13 -2.64247 -0.00003 0.00672 0.00362 0.01039 -2.63207 D14 -0.51932 0.00008 0.00711 0.00444 0.01155 -0.50778 D15 1.51195 -0.00003 0.00538 0.00383 0.00921 1.52116 D16 1.61849 -0.00001 0.00915 0.00251 0.01170 1.63019 D17 -2.54156 0.00010 0.00954 0.00334 0.01285 -2.52870 D18 -0.51028 -0.00001 0.00781 0.00272 0.01052 -0.49976 D19 1.05578 0.00034 0.01421 0.01621 0.03036 1.08614 D20 -3.02154 0.00032 0.01040 0.01531 0.02542 -2.99612 D21 -0.98359 0.00013 0.01158 0.01612 0.02765 -0.95594 D22 -3.08514 0.00002 0.01049 0.01426 0.02479 -3.06035 D23 -0.87927 0.00000 0.00668 0.01336 0.01984 -0.85943 D24 1.15868 -0.00019 0.00787 0.01418 0.02207 1.18075 D25 -1.06459 0.00005 0.01223 0.01591 0.02822 -1.03637 D26 1.14128 0.00003 0.00842 0.01501 0.02327 1.16455 D27 -3.10396 -0.00016 0.00961 0.01582 0.02550 -3.07845 D28 -0.43326 -0.00010 -0.02963 -0.00845 -0.03805 -0.47131 D29 1.75266 -0.00006 -0.03192 -0.00776 -0.03954 1.71312 D30 -2.48488 -0.00009 -0.03678 -0.00727 -0.04399 -2.52887 D31 -2.58927 -0.00014 -0.02872 -0.00909 -0.03795 -2.62722 D32 -0.40335 -0.00010 -0.03101 -0.00840 -0.03944 -0.44279 D33 1.64230 -0.00014 -0.03586 -0.00791 -0.04389 1.59841 D34 1.62035 -0.00002 -0.02798 -0.00897 -0.03702 1.58333 D35 -2.47691 0.00002 -0.03027 -0.00829 -0.03851 -2.51543 D36 -0.43127 -0.00001 -0.03513 -0.00780 -0.04297 -0.47423 D37 1.20991 0.00007 0.02243 0.00791 0.03051 1.24042 D38 -1.90627 0.00004 0.02289 0.00678 0.02978 -1.87649 D39 -2.88524 0.00003 0.01901 0.00480 0.02372 -2.86152 D40 0.28177 0.00000 0.01947 0.00367 0.02299 0.30476 D41 -0.82660 0.00014 0.02015 0.00616 0.02626 -0.80033 D42 2.34041 0.00011 0.02060 0.00503 0.02553 2.36594 D43 -0.61331 -0.00007 0.03079 -0.00013 0.03063 -0.58268 D44 -2.75055 0.00004 0.03144 -0.00023 0.03116 -2.71939 D45 1.50477 -0.00005 0.03233 -0.00204 0.03016 1.53492 D46 -2.84254 -0.00010 0.03371 0.00089 0.03483 -2.80771 D47 1.30341 0.00001 0.03436 0.00079 0.03536 1.33877 D48 -0.72446 -0.00008 0.03525 -0.00102 0.03436 -0.69010 D49 1.41975 0.00009 0.03924 -0.00091 0.03832 1.45807 D50 -0.71749 0.00020 0.03989 -0.00101 0.03885 -0.67864 D51 -2.74536 0.00011 0.04078 -0.00282 0.03785 -2.70751 D52 0.30159 0.00016 0.02643 0.00854 0.03497 0.33656 D53 -2.87376 0.00019 0.02520 0.00943 0.03469 -2.83907 D54 2.50379 0.00010 0.02536 0.00690 0.03197 2.53576 D55 -0.67155 0.00014 0.02412 0.00779 0.03168 -0.63987 D56 -1.74174 -0.00002 0.02526 0.00812 0.03334 -1.70840 D57 1.36610 0.00001 0.02402 0.00901 0.03305 1.39915 D58 1.12973 0.00007 -0.01875 0.00466 -0.01420 1.11553 D59 -0.99608 -0.00002 -0.01849 0.00357 -0.01496 -1.01104 D60 -3.02577 0.00010 -0.01705 0.00473 -0.01238 -3.03815 D61 -3.02276 0.00004 -0.01855 0.00510 -0.01355 -3.03632 D62 1.13461 -0.00005 -0.01829 0.00400 -0.01431 1.12030 D63 -0.89507 0.00007 -0.01686 0.00516 -0.01174 -0.90681 D64 -0.99431 0.00006 -0.01945 0.00533 -0.01414 -1.00845 D65 -3.12012 -0.00003 -0.01920 0.00424 -0.01490 -3.13502 D66 1.13338 0.00009 -0.01776 0.00539 -0.01233 1.12105 D67 -0.00952 0.00006 0.00024 0.00175 0.00207 -0.00745 D68 3.13006 0.00004 -0.00041 0.00206 0.00172 3.13178 D69 -3.12397 0.00002 0.00073 0.00053 0.00128 -3.12268 D70 0.01561 0.00001 0.00008 0.00085 0.00094 0.01655 D71 -0.02840 -0.00012 -0.00685 -0.00352 -0.01042 -0.03882 D72 3.11739 -0.00010 -0.00455 -0.00339 -0.00790 3.10949 D73 -3.13420 -0.00015 -0.00553 -0.00444 -0.01009 3.13889 D74 0.01159 -0.00012 -0.00324 -0.00431 -0.00758 0.00401 D75 -0.13514 0.00001 -0.00779 -0.00209 -0.00980 -0.14494 D76 3.00836 0.00003 -0.00717 -0.00238 -0.00947 2.99889 D77 3.00246 -0.00001 -0.00997 -0.00221 -0.01218 2.99028 D78 -0.13722 0.00000 -0.00935 -0.00250 -0.01185 -0.14907 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.114853 0.001800 NO RMS Displacement 0.024442 0.001200 NO Predicted change in Energy=-6.005875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.255444 -1.240641 0.210411 2 6 0 -2.753525 -0.962437 0.369522 3 6 0 -2.245921 0.040322 -0.689928 4 6 0 -2.943720 1.426117 -0.548259 5 6 0 -4.346833 1.290703 0.084995 6 6 0 -5.027913 -0.020635 -0.319651 7 1 0 -0.220647 -0.770384 -0.974571 8 1 0 -4.410180 -2.096749 -0.472862 9 1 0 -2.186280 -1.907315 0.302095 10 6 0 -0.742277 0.113122 -0.612678 11 6 0 -2.135749 2.447201 0.210703 12 1 0 -4.972447 2.152050 -0.211244 13 1 0 -5.106047 -0.074711 -1.422374 14 6 0 -0.811580 2.334562 0.390602 15 6 0 -0.084801 1.168430 -0.110986 16 1 0 -2.692604 3.306489 0.579309 17 1 0 -0.230125 3.089888 0.914213 18 1 0 1.000948 1.202562 -0.053706 19 1 0 -3.065745 1.832007 -1.588136 20 1 0 -2.519869 -0.357436 -1.701003 21 1 0 -2.548204 -0.551411 1.376971 22 1 0 -4.671532 -1.552668 1.186614 23 1 0 -6.065566 -0.038835 0.060492 24 1 0 -4.266504 1.333763 1.188850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535733 0.000000 3 C 2.547481 1.544546 0.000000 4 C 3.067213 2.565870 1.558018 0.000000 5 C 2.536096 2.774208 2.564721 1.545340 0.000000 6 C 1.538210 2.556324 2.807188 2.547394 1.532062 7 H 4.231420 2.873838 2.200000 3.524412 4.732460 8 H 1.106221 2.177333 3.049296 3.816644 3.433663 9 H 2.175845 1.104132 2.186540 3.522582 3.865545 10 C 3.853893 2.483277 1.507386 2.564070 3.855681 11 C 4.253620 3.468790 2.572224 1.507134 2.498436 12 H 3.493170 3.867937 3.481735 2.180893 1.105020 13 H 2.179199 3.087606 2.954663 2.773485 2.170927 14 C 4.967368 3.826460 2.913488 2.500550 3.698790 15 C 4.827130 3.448706 2.505641 2.903623 4.268287 16 H 4.822339 4.274513 3.532469 2.206869 2.654094 17 H 5.954159 4.804745 3.992061 3.502935 4.568583 18 H 5.802470 4.354585 3.506813 3.981829 5.350305 19 H 3.753841 3.426198 2.165416 1.122934 2.175676 20 H 2.728695 2.169723 1.120505 2.165531 3.040386 21 H 2.179581 1.107273 2.171081 2.788110 2.880564 22 H 1.106102 2.166740 3.455809 3.855940 3.066553 23 H 2.177925 3.452269 3.893467 3.501798 2.173089 24 H 2.754091 2.869310 3.047220 2.185369 1.107611 6 7 8 9 10 6 C 0.000000 7 H 4.909262 0.000000 8 H 2.171478 4.423024 0.000000 9 H 3.467133 2.605034 2.362663 0.000000 10 C 4.297724 1.087955 4.284459 2.646530 0.000000 11 C 3.838763 3.927511 5.127160 4.355768 2.840360 12 H 2.176094 5.630532 4.293818 4.950221 4.713037 13 H 1.106810 4.954959 2.339753 3.854513 4.442227 14 C 4.881483 3.442904 5.773387 4.459950 2.438477 15 C 5.088396 2.126789 5.431505 3.747940 1.340762 16 H 4.163118 5.014580 5.766464 5.245662 3.927112 17 H 5.849491 4.297592 6.804266 5.401228 3.384499 18 H 6.157443 2.496558 6.351492 4.467253 2.130296 19 H 2.981852 3.904291 4.299589 4.281234 3.050343 20 H 2.883028 2.446355 2.847247 2.554567 2.136753 21 H 3.051099 3.315904 3.045802 1.767717 2.767974 22 H 2.177835 5.009298 1.765839 2.661696 4.631560 23 H 1.105244 5.980769 2.694397 4.312592 5.367836 24 H 2.165574 5.047453 3.814490 3.951993 4.141937 11 12 13 14 15 11 C 0.000000 12 H 2.883056 0.000000 13 H 4.224884 2.538335 0.000000 14 C 1.341072 4.208128 5.247277 0.000000 15 C 2.438263 4.986647 5.336483 1.462759 0.000000 16 H 1.088271 2.674957 4.611286 2.125677 3.442156 17 H 2.130581 4.963448 6.264897 1.087555 2.182694 18 H 3.384953 6.050437 6.387493 2.182680 1.087794 19 H 2.116407 2.373556 2.797477 3.041254 3.392394 20 H 3.415868 3.812091 2.616464 3.813124 3.284201 21 H 3.243759 3.963342 3.821798 3.509647 3.352644 22 H 4.835447 3.971081 3.029848 5.535649 5.488737 23 H 4.652569 2.463478 1.766595 5.774630 6.103806 24 H 2.595502 1.768675 3.083362 3.684467 4.382185 16 17 18 19 20 16 H 0.000000 17 H 2.494569 0.000000 18 H 4.297620 2.452429 0.000000 19 H 2.647858 3.985569 4.391887 0.000000 20 H 4.319028 4.895541 4.188476 2.259287 0.000000 21 H 3.942145 4.341277 4.209481 3.839322 3.084211 22 H 5.281703 6.430678 6.427029 4.661954 3.794280 23 H 4.778833 6.676085 7.175634 3.900891 3.971944 24 H 2.596219 4.410414 5.413613 3.066222 3.776524 21 22 23 24 21 H 0.000000 22 H 2.355265 0.000000 23 H 3.790474 2.345884 0.000000 24 H 2.557699 2.914710 2.528604 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 -2.300262 0.864300 -0.383207 2 6 0 -0.838055 1.293859 -0.572686 3 6 0 0.070058 0.725179 0.539769 4 6 0 0.088069 -0.832660 0.524536 5 6 0 -1.217971 -1.407581 -0.068594 6 6 0 -2.427140 -0.526548 0.261412 7 1 0 1.494793 2.394372 0.694451 8 1 0 -2.833693 1.606425 0.240032 9 1 0 -0.769011 2.395614 -0.594500 10 6 0 1.439069 1.343948 0.416690 11 6 0 1.277704 -1.427400 -0.184339 12 1 0 -1.378528 -2.432666 0.311528 13 1 0 -2.525248 -0.425030 1.359181 14 6 0 2.402433 -0.735149 -0.417249 15 6 0 2.509897 0.670793 -0.028095 16 1 0 1.179588 -2.473089 -0.469370 17 1 0 3.267901 -1.179466 -0.903380 18 1 0 3.489959 1.133786 -0.119821 19 1 0 0.162691 -1.163423 1.595054 20 1 0 -0.359638 1.033620 1.527573 21 1 0 -0.463213 0.942503 -1.553550 22 1 0 -2.809806 0.870424 -1.364935 23 1 0 -3.355635 -1.017084 -0.083312 24 1 0 -1.122974 -1.498436 -1.168377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5543032 1.1312135 0.8718779 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 306.1658100118 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001645 0.000169 0.002354 Ang= 0.33 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) = 0.141415651925E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0004 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 -0.000195409 -0.000182732 -0.000486598 2 6 -0.000105661 0.001206849 -0.000420126 3 6 -0.000287204 -0.000422620 0.000239697 4 6 -0.000079000 0.000055186 -0.000190161 5 6 0.000032404 0.000071213 -0.000183497 6 6 0.000540987 -0.000099261 0.000168785 7 1 -0.000012108 0.000026731 -0.000025293 8 1 -0.000045829 0.000038348 0.000094801 9 1 0.000146128 -0.000274312 0.000131487 10 6 0.000110175 -0.000109266 -0.000044199 11 6 0.000149331 0.000227811 0.000122657 12 1 0.000002327 0.000026294 0.000081791 13 1 -0.000111293 -0.000057472 0.000049015 14 6 -0.000002517 -0.000123340 -0.000018014 15 6 0.000000521 0.000077832 0.000010992 16 1 -0.000036662 -0.000123422 0.000020089 17 1 0.000001693 0.000039926 -0.000007426 18 1 0.000035385 -0.000026961 0.000015734 19 1 -0.000056432 -0.000110644 0.000014433 20 1 0.000079689 -0.000019983 0.000070808 21 1 0.000028298 -0.000123619 0.000132827 22 1 0.000018203 -0.000107239 0.000087990 23 1 -0.000200592 -0.000023838 -0.000061978 24 1 -0.000012435 0.000034520 0.000196186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206849 RMS 0.000209622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509446 RMS 0.000076469 Search for a local minimum. Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -6.76D-05 DEPred=-6.01D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.5227D+00 6.5683D-01 Trust test= 1.13D+00 RLast= 2.19D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00184 0.00619 0.00748 0.01816 Eigenvalues --- 0.02186 0.02242 0.02400 0.02454 0.02720 Eigenvalues --- 0.03357 0.04406 0.04698 0.05133 0.05474 Eigenvalues --- 0.05706 0.06120 0.06166 0.06413 0.06511 Eigenvalues --- 0.06887 0.06963 0.07560 0.08232 0.09076 Eigenvalues --- 0.09263 0.09420 0.09469 0.10076 0.11206 Eigenvalues --- 0.12742 0.13438 0.15909 0.15969 0.15999 Eigenvalues --- 0.16081 0.16348 0.18552 0.19889 0.21010 Eigenvalues --- 0.21998 0.28126 0.32851 0.33656 0.33713 Eigenvalues --- 0.33763 0.34828 0.35529 0.37020 0.37213 Eigenvalues --- 0.37225 0.37230 0.37246 0.37294 0.37513 Eigenvalues --- 0.37596 0.38755 0.40827 0.41191 0.43549 Eigenvalues --- 0.44626 0.50372 0.54306 0.54771 0.57059 Eigenvalues --- 0.67044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-2.22691355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07261 -0.02697 -0.04563 Iteration 1 RMS(Cart)= 0.01723573 RMS(Int)= 0.00015559 Iteration 2 RMS(Cart)= 0.00020026 RMS(Int)= 0.00004767 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90211 0.00009 -0.00014 -0.00038 -0.00052 2.90159 R2 2.90680 -0.00022 0.00013 -0.00010 0.00004 2.90684 R3 2.09045 -0.00008 0.00029 0.00009 0.00039 2.09084 R4 2.09023 0.00010 -0.00026 -0.00005 -0.00031 2.08992 R5 2.91877 -0.00051 -0.00027 -0.00144 -0.00169 2.91708 R6 2.08651 0.00030 0.00013 0.00118 0.00131 2.08782 R7 2.09244 0.00008 -0.00037 -0.00028 -0.00065 2.09179 R8 2.94423 -0.00001 -0.00015 0.00128 0.00104 2.94527 R9 2.84855 0.00011 0.00013 0.00033 0.00044 2.84899 R10 2.11745 -0.00008 0.00026 0.00030 0.00056 2.11801 R11 2.92027 -0.00003 0.00006 0.00016 0.00020 2.92047 R12 2.84807 0.00016 0.00045 0.00093 0.00136 2.84943 R13 2.12204 -0.00005 0.00008 -0.00014 -0.00005 2.12198 R14 2.89518 0.00010 -0.00015 -0.00019 -0.00031 2.89487 R15 2.08818 0.00000 -0.00001 0.00000 -0.00001 2.08817 R16 2.09308 0.00020 -0.00007 0.00042 0.00035 2.09343 R17 2.09157 -0.00004 0.00016 -0.00004 0.00012 2.09168 R18 2.08861 0.00017 -0.00011 0.00048 0.00037 2.08898 R19 2.05594 -0.00002 -0.00016 -0.00010 -0.00025 2.05568 R20 2.53367 0.00004 0.00000 -0.00029 -0.00026 2.53341 R21 2.53426 0.00002 0.00003 -0.00029 -0.00024 2.53402 R22 2.05653 -0.00007 -0.00023 -0.00042 -0.00065 2.05589 R23 2.76421 -0.00002 0.00008 -0.00074 -0.00060 2.76361 R24 2.05518 0.00003 -0.00001 0.00015 0.00014 2.05532 R25 2.05563 0.00004 0.00002 0.00023 0.00026 2.05589 A1 1.96400 -0.00015 -0.00001 -0.00001 -0.00024 1.96377 A2 1.91876 0.00008 -0.00032 -0.00016 -0.00043 1.91833 A3 1.90451 0.00000 0.00052 -0.00006 0.00053 1.90505 A4 1.90786 0.00008 -0.00029 -0.00007 -0.00028 1.90758 A5 1.91660 0.00006 0.00031 0.00106 0.00142 1.91803 A6 1.84855 -0.00006 -0.00022 -0.00080 -0.00105 1.84750 A7 1.94760 0.00013 -0.00086 -0.00033 -0.00135 1.94625 A8 1.91887 -0.00011 -0.00011 -0.00187 -0.00189 1.91697 A9 1.92075 -0.00002 0.00051 0.00101 0.00153 1.92228 A10 1.92288 -0.00004 0.00014 0.00036 0.00053 1.92341 A11 1.89880 0.00009 0.00029 0.00219 0.00255 1.90135 A12 1.85247 -0.00005 0.00010 -0.00136 -0.00129 1.85118 A13 1.94754 -0.00004 -0.00065 -0.00060 -0.00133 1.94621 A14 1.90078 0.00003 0.00059 0.00003 0.00073 1.90152 A15 1.88402 -0.00001 0.00019 -0.00012 0.00007 1.88409 A16 1.98138 0.00001 -0.00045 0.00245 0.00196 1.98334 A17 1.86324 0.00006 0.00051 0.00049 0.00102 1.86426 A18 1.88312 -0.00005 -0.00015 -0.00244 -0.00260 1.88051 A19 1.94548 -0.00001 -0.00002 0.00079 0.00064 1.94612 A20 1.99138 -0.00004 -0.00040 0.00151 0.00107 1.99245 A21 1.86081 0.00000 0.00072 0.00018 0.00095 1.86176 A22 1.91746 0.00000 0.00006 -0.00271 -0.00252 1.91494 A23 1.88860 -0.00001 0.00039 -0.00057 -0.00017 1.88843 A24 1.85428 0.00005 -0.00072 0.00081 0.00008 1.85436 A25 1.95024 -0.00007 0.00072 0.00084 0.00142 1.95166 A26 1.91335 0.00003 -0.00014 -0.00006 -0.00012 1.91322 A27 1.91680 0.00003 -0.00023 -0.00034 -0.00056 1.91623 A28 1.92271 0.00004 -0.00037 -0.00055 -0.00087 1.92184 A29 1.90576 0.00002 -0.00020 0.00039 0.00023 1.90599 A30 1.85244 -0.00004 0.00019 -0.00035 -0.00018 1.85226 A31 1.94400 0.00007 0.00047 0.00306 0.00338 1.94739 A32 1.91774 -0.00004 -0.00018 -0.00075 -0.00092 1.91682 A33 1.91760 -0.00001 0.00000 -0.00040 -0.00032 1.91728 A34 1.91383 0.00004 -0.00006 -0.00007 -0.00008 1.91375 A35 1.91837 -0.00001 -0.00011 -0.00060 -0.00068 1.91769 A36 1.85000 -0.00006 -0.00015 -0.00148 -0.00165 1.84835 A37 2.00645 -0.00001 0.00021 -0.00055 -0.00030 2.00615 A38 2.14879 0.00000 -0.00038 0.00133 0.00087 2.14966 A39 2.12767 0.00000 0.00017 -0.00073 -0.00052 2.12715 A40 2.14122 0.00000 -0.00060 0.00159 0.00091 2.14213 A41 2.01662 -0.00007 0.00029 -0.00155 -0.00121 2.01541 A42 2.12483 0.00007 0.00030 0.00003 0.00037 2.12520 A43 2.10779 0.00004 0.00000 0.00069 0.00067 2.10846 A44 2.13431 -0.00004 0.00011 -0.00041 -0.00030 2.13401 A45 2.04107 0.00000 -0.00011 -0.00027 -0.00038 2.04070 A46 2.10848 -0.00002 0.00007 0.00049 0.00056 2.10904 A47 2.13395 -0.00001 0.00004 -0.00037 -0.00032 2.13363 A48 2.04076 0.00003 -0.00011 -0.00013 -0.00024 2.04052 D1 -0.56101 -0.00015 -0.00092 -0.03028 -0.03120 -0.59221 D2 -2.70001 -0.00011 -0.00042 -0.02920 -0.02963 -2.72963 D3 1.54874 0.00004 -0.00077 -0.02704 -0.02784 1.52090 D4 1.56996 -0.00009 -0.00153 -0.03050 -0.03204 1.53792 D5 -0.56904 -0.00005 -0.00103 -0.02942 -0.03046 -0.59950 D6 -2.60347 0.00009 -0.00138 -0.02726 -0.02868 -2.63215 D7 -2.69300 -0.00012 -0.00168 -0.03158 -0.03323 -2.72623 D8 1.45119 -0.00008 -0.00118 -0.03050 -0.03166 1.41953 D9 -0.58324 0.00007 -0.00153 -0.02834 -0.02987 -0.61312 D10 -0.49495 0.00002 0.00056 0.03246 0.03301 -0.46194 D11 1.62935 0.00009 0.00067 0.03390 0.03454 1.66389 D12 -2.62490 -0.00001 0.00039 0.03144 0.03183 -2.59307 D13 -2.63207 -0.00004 0.00118 0.03273 0.03393 -2.59815 D14 -0.50778 0.00003 0.00129 0.03417 0.03546 -0.47232 D15 1.52116 -0.00006 0.00101 0.03171 0.03274 1.55390 D16 1.63019 -0.00004 0.00143 0.03313 0.03455 1.66473 D17 -2.52870 0.00002 0.00154 0.03457 0.03608 -2.49262 D18 -0.49976 -0.00007 0.00126 0.03211 0.03336 -0.46640 D19 1.08614 0.00012 0.00311 0.00102 0.00407 1.09021 D20 -2.99612 0.00013 0.00251 0.00377 0.00619 -2.98993 D21 -0.95594 0.00008 0.00275 0.00083 0.00354 -0.95240 D22 -3.06035 0.00004 0.00247 -0.00134 0.00110 -3.05925 D23 -0.85943 0.00005 0.00187 0.00142 0.00322 -0.85621 D24 1.18075 0.00000 0.00210 -0.00153 0.00057 1.18132 D25 -1.03637 0.00000 0.00283 -0.00152 0.00131 -1.03506 D26 1.16455 0.00001 0.00223 0.00124 0.00343 1.16798 D27 -3.07845 -0.00004 0.00246 -0.00171 0.00078 -3.07768 D28 -0.47131 0.00004 -0.00465 0.02358 0.01893 -0.45238 D29 1.71312 0.00001 -0.00491 0.02177 0.01689 1.73002 D30 -2.52887 0.00005 -0.00554 0.02373 0.01821 -2.51066 D31 -2.62722 0.00002 -0.00459 0.02214 0.01750 -2.60972 D32 -0.44279 -0.00001 -0.00484 0.02032 0.01547 -0.42732 D33 1.59841 0.00003 -0.00548 0.02229 0.01678 1.61519 D34 1.58333 0.00004 -0.00447 0.02341 0.01890 1.60223 D35 -2.51543 0.00001 -0.00473 0.02159 0.01687 -2.49856 D36 -0.47423 0.00005 -0.00536 0.02356 0.01818 -0.45605 D37 1.24042 0.00002 0.00365 -0.01391 -0.01022 1.23020 D38 -1.87649 0.00002 0.00362 -0.01590 -0.01225 -1.88873 D39 -2.86152 0.00001 0.00294 -0.01290 -0.00998 -2.87150 D40 0.30476 0.00001 0.00291 -0.01488 -0.01201 0.29275 D41 -0.80033 0.00005 0.00319 -0.01245 -0.00927 -0.80960 D42 2.36594 0.00005 0.00317 -0.01443 -0.01130 2.35465 D43 -0.58268 -0.00002 0.00419 -0.02034 -0.01615 -0.59883 D44 -2.71939 -0.00004 0.00427 -0.02017 -0.01591 -2.73530 D45 1.53492 -0.00002 0.00425 -0.01952 -0.01530 1.51962 D46 -2.80771 0.00004 0.00468 -0.02083 -0.01609 -2.82380 D47 1.33877 0.00002 0.00476 -0.02066 -0.01585 1.32292 D48 -0.69010 0.00004 0.00474 -0.02001 -0.01524 -0.70535 D49 1.45807 -0.00002 0.00529 -0.02001 -0.01473 1.44334 D50 -0.67864 -0.00004 0.00537 -0.01984 -0.01449 -0.69313 D51 -2.70751 -0.00002 0.00535 -0.01919 -0.01388 -2.72139 D52 0.33656 0.00002 0.00423 -0.01419 -0.00995 0.32661 D53 -2.83907 0.00005 0.00413 -0.01171 -0.00756 -2.84663 D54 2.53576 -0.00001 0.00394 -0.01417 -0.01032 2.52544 D55 -0.63987 0.00001 0.00384 -0.01169 -0.00793 -0.64780 D56 -1.70840 0.00001 0.00403 -0.01578 -0.01177 -1.72017 D57 1.39915 0.00003 0.00393 -0.01330 -0.00937 1.38978 D58 1.11553 0.00000 -0.00223 -0.00836 -0.01066 1.10487 D59 -1.01104 -0.00002 -0.00227 -0.00940 -0.01170 -1.02274 D60 -3.03815 0.00003 -0.00199 -0.00722 -0.00926 -3.04742 D61 -3.03632 0.00001 -0.00217 -0.00825 -0.01046 -3.04678 D62 1.12030 -0.00001 -0.00221 -0.00929 -0.01150 1.10880 D63 -0.90681 0.00004 -0.00193 -0.00711 -0.00906 -0.91588 D64 -1.00845 -0.00001 -0.00227 -0.00875 -0.01104 -1.01950 D65 -3.13502 -0.00003 -0.00231 -0.00979 -0.01208 3.13609 D66 1.12105 0.00002 -0.00203 -0.00761 -0.00964 1.11141 D67 -0.00745 0.00002 0.00017 0.00145 0.00164 -0.00581 D68 3.13178 -0.00001 0.00010 0.00078 0.00090 3.13268 D69 -3.12268 0.00002 0.00014 -0.00068 -0.00053 -3.12321 D70 0.01655 -0.00001 0.00007 -0.00134 -0.00127 0.01528 D71 -0.03882 -0.00001 -0.00119 0.00040 -0.00081 -0.03963 D72 3.10949 -0.00001 -0.00086 0.00001 -0.00085 3.10864 D73 3.13889 -0.00003 -0.00109 -0.00220 -0.00333 3.13557 D74 0.00401 -0.00003 -0.00076 -0.00260 -0.00336 0.00065 D75 -0.14494 -0.00001 -0.00121 0.00673 0.00553 -0.13941 D76 2.99889 0.00001 -0.00115 0.00736 0.00623 3.00513 D77 2.99028 -0.00001 -0.00152 0.00710 0.00557 2.99585 D78 -0.14907 0.00002 -0.00146 0.00773 0.00627 -0.14280 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.081931 0.001800 NO RMS Displacement 0.017234 0.001200 NO Predicted change in Energy=-9.480875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256971 -1.246044 0.192690 2 6 0 -2.758186 -0.963546 0.370058 3 6 0 -2.242054 0.037520 -0.685565 4 6 0 -2.943378 1.422809 -0.550433 5 6 0 -4.341007 1.289611 0.095550 6 6 0 -5.032959 -0.016044 -0.308414 7 1 0 -0.215536 -0.777912 -0.946048 8 1 0 -4.401340 -2.083176 -0.516217 9 1 0 -2.188939 -1.908540 0.310183 10 6 0 -0.738739 0.109949 -0.597745 11 6 0 -2.134438 2.453913 0.195263 12 1 0 -4.965858 2.155017 -0.190259 13 1 0 -5.133448 -0.058702 -1.409888 14 6 0 -0.810623 2.343453 0.378159 15 6 0 -0.083098 1.170416 -0.104979 16 1 0 -2.691996 3.316892 0.553012 17 1 0 -0.229639 3.106438 0.891233 18 1 0 1.002453 1.203444 -0.041104 19 1 0 -3.075045 1.820221 -1.592375 20 1 0 -2.506193 -0.362130 -1.698830 21 1 0 -2.564641 -0.552797 1.379573 22 1 0 -4.677856 -1.589817 1.155901 23 1 0 -6.063670 -0.034231 0.090706 24 1 0 -4.249404 1.327251 1.198911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535456 0.000000 3 C 2.545341 1.543653 0.000000 4 C 3.066030 2.564429 1.558571 0.000000 5 C 2.538907 2.767200 2.565829 1.545446 0.000000 6 C 1.538233 2.555911 2.816782 2.548572 1.531900 7 H 4.224816 2.869087 2.199900 3.527153 4.730655 8 H 1.106427 2.176927 3.031261 3.797204 3.428351 9 H 2.174733 1.104826 2.186661 3.522460 3.860782 10 C 3.852462 2.483385 1.507619 2.566374 3.853388 11 C 4.265540 3.478310 2.574178 1.507853 2.496896 12 H 3.495195 3.861762 3.485431 2.180889 1.105012 13 H 2.178588 3.103034 2.982291 2.780278 2.170773 14 C 4.979579 3.837878 2.915104 2.501702 3.695140 15 C 4.832092 3.454787 2.506318 2.905742 4.264295 16 H 4.837289 4.284858 3.534233 2.206430 2.652994 17 H 5.970885 4.819745 3.994292 3.503910 4.564791 18 H 5.806565 4.359737 3.507355 3.984611 5.345902 19 H 3.739705 3.420659 2.166611 1.122905 2.175615 20 H 2.724771 2.169217 1.120801 2.167015 3.051982 21 H 2.180199 1.106930 2.171942 2.787721 2.863331 22 H 1.105939 2.166771 3.460109 3.872455 3.086895 23 H 2.177855 3.444981 3.900320 3.502892 2.172591 24 H 2.763040 2.856306 3.040413 2.185187 1.107797 6 7 8 9 10 6 C 0.000000 7 H 4.918799 0.000000 8 H 2.171442 4.405613 0.000000 9 H 3.471693 2.598221 2.368154 0.000000 10 C 4.305800 1.087821 4.269788 2.646075 0.000000 11 C 3.841327 3.928036 5.121545 4.364306 2.840951 12 H 2.175308 5.633724 4.288031 4.947142 4.713479 13 H 1.106871 4.991820 2.330906 3.879520 4.472302 14 C 4.885358 3.442466 5.769593 4.470326 2.438462 15 C 5.094133 2.126246 5.422379 3.753252 1.340625 16 H 4.163006 5.014724 5.764186 5.255205 3.927333 17 H 5.853283 4.296973 6.805593 5.415393 3.384551 18 H 6.163181 2.495635 6.342601 4.471334 2.130101 19 H 2.975543 3.917248 4.260714 4.278852 3.061478 20 H 2.904751 2.446766 2.819957 2.555028 2.135214 21 H 3.038091 3.313228 3.051155 1.767141 2.771811 22 H 2.178779 4.998968 1.765176 2.647930 4.634773 23 H 1.105438 5.985699 2.707374 4.309843 5.371187 24 H 2.165739 5.030374 3.820440 3.937728 4.127296 11 12 13 14 15 11 C 0.000000 12 H 2.873134 0.000000 13 H 4.228924 2.533009 0.000000 14 C 1.340947 4.198164 5.258733 0.000000 15 C 2.438341 4.981772 5.359063 1.462440 0.000000 16 H 1.087929 2.659483 4.605247 2.125494 3.441898 17 H 2.130357 4.950413 6.273803 1.087627 2.182222 18 H 3.385207 6.045533 6.412165 2.182349 1.087930 19 H 2.117063 2.377644 2.792969 3.047029 3.403871 20 H 3.414072 3.829068 2.660456 3.809071 3.280312 21 H 3.260057 3.944930 3.824133 3.530959 3.366217 22 H 4.872735 3.989846 3.022441 5.570546 5.506406 23 H 4.651952 2.465145 1.765700 5.773259 6.103828 24 H 2.598030 1.768699 3.083542 3.678521 4.368391 16 17 18 19 20 16 H 0.000000 17 H 2.494371 0.000000 18 H 4.297510 2.451263 0.000000 19 H 2.643754 3.989861 4.406001 0.000000 20 H 4.317467 4.891021 4.184456 2.257783 0.000000 21 H 3.959030 4.368147 4.222187 3.837214 3.084856 22 H 5.327561 6.473908 6.442130 4.663731 3.791151 23 H 4.776185 6.673872 7.174909 3.899184 3.995698 24 H 2.607945 4.406663 5.397682 3.068130 3.780172 21 22 23 24 21 H 0.000000 22 H 2.364554 0.000000 23 H 3.764744 2.339866 0.000000 24 H 2.530939 2.948679 2.524542 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 -2.306712 0.865903 -0.362845 2 6 0 -0.846243 1.292312 -0.569792 3 6 0 0.070381 0.728112 0.536709 4 6 0 0.088299 -0.830308 0.524471 5 6 0 -1.210868 -1.407059 -0.082100 6 6 0 -2.428763 -0.539434 0.250584 7 1 0 1.490654 2.402801 0.670124 8 1 0 -2.823547 1.595475 0.288912 9 1 0 -0.777793 2.394687 -0.596698 10 6 0 1.437594 1.349402 0.403877 11 6 0 1.284303 -1.428258 -0.172414 12 1 0 -1.366495 -2.437414 0.285596 13 1 0 -2.541130 -0.461144 1.348950 14 6 0 2.408160 -0.735419 -0.407062 15 6 0 2.510363 0.674839 -0.033624 16 1 0 1.189312 -2.476223 -0.448702 17 1 0 3.277424 -1.182939 -0.883546 18 1 0 3.488736 1.140481 -0.131377 19 1 0 0.151645 -1.160162 1.595965 20 1 0 -0.351687 1.039726 1.527138 21 1 0 -0.481681 0.938673 -1.553320 22 1 0 -2.835677 0.900097 -1.333477 23 1 0 -3.350154 -1.029448 -0.113994 24 1 0 -1.108694 -1.485152 -1.182406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5566199 1.1303255 0.8694487 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 306.0980393099 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000519 -0.000110 -0.001067 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) = 0.141360334762E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0004 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 -0.000186403 -0.000110027 -0.000408035 2 6 -0.000002945 0.000282427 -0.000384683 3 6 -0.000152271 0.000077572 0.000045785 4 6 0.000172597 0.000146072 -0.000034670 5 6 0.000089688 -0.000024533 -0.000077769 6 6 0.000327686 -0.000183113 -0.000055595 7 1 0.000001171 -0.000083473 -0.000030670 8 1 -0.000015493 0.000067474 0.000125395 9 1 0.000114752 -0.000062283 0.000134155 10 6 -0.000152879 -0.000020286 -0.000066779 11 6 -0.000040421 -0.000295985 -0.000118488 12 1 -0.000006579 0.000068236 0.000066168 13 1 0.000018356 0.000002501 0.000031542 14 6 -0.000016813 0.000015353 0.000037259 15 6 0.000161531 0.000062801 0.000001590 16 1 -0.000070556 0.000077909 0.000007219 17 1 -0.000015826 0.000037883 0.000032868 18 1 0.000004533 -0.000027515 -0.000004136 19 1 -0.000001260 -0.000199964 0.000071326 20 1 -0.000074755 0.000136200 0.000155537 21 1 -0.000000858 0.000015586 0.000200349 22 1 0.000004871 -0.000016457 0.000164801 23 1 -0.000146706 0.000013385 -0.000018058 24 1 -0.000011420 0.000020237 0.000124889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408035 RMS 0.000125546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293514 RMS 0.000062952 Search for a local minimum. Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -5.53D-06 DEPred=-9.48D-06 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.5227D+00 4.8647D-01 Trust test= 5.83D-01 RLast= 1.62D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00154 0.00609 0.00724 0.01815 Eigenvalues --- 0.02184 0.02291 0.02400 0.02475 0.02791 Eigenvalues --- 0.03351 0.04386 0.04674 0.05106 0.05387 Eigenvalues --- 0.05703 0.06114 0.06122 0.06416 0.06517 Eigenvalues --- 0.06716 0.06888 0.07543 0.08213 0.09111 Eigenvalues --- 0.09257 0.09395 0.09477 0.10080 0.11179 Eigenvalues --- 0.12750 0.13461 0.15924 0.15956 0.16002 Eigenvalues --- 0.16071 0.16290 0.18589 0.19822 0.21210 Eigenvalues --- 0.21994 0.28405 0.33129 0.33658 0.33716 Eigenvalues --- 0.33799 0.34807 0.35708 0.36947 0.37206 Eigenvalues --- 0.37224 0.37229 0.37241 0.37327 0.37476 Eigenvalues --- 0.37607 0.38639 0.40827 0.41232 0.44239 Eigenvalues --- 0.44666 0.50488 0.53343 0.54739 0.57053 Eigenvalues --- 0.67047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-1.41729413D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72159 0.57397 -0.56067 0.26511 Iteration 1 RMS(Cart)= 0.00581881 RMS(Int)= 0.00004720 Iteration 2 RMS(Cart)= 0.00001949 RMS(Int)= 0.00004527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90159 0.00006 0.00020 0.00029 0.00045 2.90204 R2 2.90684 -0.00018 0.00031 -0.00051 -0.00025 2.90659 R3 2.09084 -0.00013 -0.00032 -0.00024 -0.00056 2.09028 R4 2.08992 0.00015 0.00024 0.00017 0.00041 2.09033 R5 2.91708 -0.00016 0.00005 -0.00032 -0.00027 2.91681 R6 2.08782 0.00011 -0.00019 0.00031 0.00012 2.08794 R7 2.09179 0.00019 0.00035 0.00021 0.00057 2.09236 R8 2.94527 -0.00029 -0.00020 -0.00049 -0.00056 2.94472 R9 2.84899 -0.00005 -0.00027 0.00003 -0.00021 2.84877 R10 2.11801 -0.00017 -0.00026 -0.00024 -0.00050 2.11750 R11 2.92047 -0.00008 -0.00010 -0.00003 -0.00007 2.92040 R12 2.84943 -0.00020 -0.00016 -0.00045 -0.00056 2.84887 R13 2.12198 -0.00014 0.00002 -0.00026 -0.00024 2.12174 R14 2.89487 0.00007 0.00012 0.00045 0.00055 2.89542 R15 2.08817 0.00004 0.00001 -0.00003 -0.00001 2.08816 R16 2.09343 0.00012 0.00026 0.00008 0.00034 2.09377 R17 2.09168 -0.00003 -0.00018 -0.00007 -0.00025 2.09143 R18 2.08898 0.00013 0.00007 0.00029 0.00036 2.08934 R19 2.05568 0.00008 0.00001 0.00011 0.00011 2.05580 R20 2.53341 0.00010 0.00016 0.00012 0.00023 2.53365 R21 2.53402 0.00003 0.00014 0.00003 0.00015 2.53417 R22 2.05589 0.00010 0.00002 0.00014 0.00016 2.05605 R23 2.76361 0.00005 0.00019 0.00023 0.00036 2.76397 R24 2.05532 0.00003 0.00000 0.00006 0.00006 2.05538 R25 2.05589 0.00000 0.00007 -0.00008 -0.00001 2.05588 A1 1.96377 -0.00010 -0.00123 -0.00055 -0.00171 1.96205 A2 1.91833 0.00004 0.00051 0.00071 0.00119 1.91953 A3 1.90505 -0.00001 -0.00028 -0.00017 -0.00046 1.90459 A4 1.90758 0.00003 0.00038 0.00054 0.00090 1.90848 A5 1.91803 0.00005 0.00057 -0.00042 0.00014 1.91817 A6 1.84750 -0.00002 0.00012 -0.00008 0.00005 1.84755 A7 1.94625 -0.00001 -0.00069 -0.00006 -0.00069 1.94556 A8 1.91697 -0.00003 0.00049 0.00042 0.00087 1.91785 A9 1.92228 0.00003 -0.00036 -0.00012 -0.00046 1.92182 A10 1.92341 0.00003 0.00055 0.00027 0.00081 1.92423 A11 1.90135 0.00002 0.00005 0.00027 0.00030 1.90165 A12 1.85118 -0.00005 -0.00002 -0.00083 -0.00084 1.85034 A13 1.94621 0.00006 -0.00073 -0.00018 -0.00083 1.94538 A14 1.90152 -0.00005 0.00061 0.00020 0.00069 1.90220 A15 1.88409 0.00000 0.00006 0.00001 0.00008 1.88417 A16 1.98334 0.00003 -0.00044 -0.00005 -0.00041 1.98293 A17 1.86426 -0.00005 0.00005 -0.00015 -0.00015 1.86411 A18 1.88051 0.00001 0.00050 0.00018 0.00068 1.88119 A19 1.94612 0.00001 -0.00099 -0.00028 -0.00114 1.94498 A20 1.99245 0.00002 -0.00048 -0.00040 -0.00080 1.99165 A21 1.86176 -0.00006 -0.00046 0.00012 -0.00038 1.86138 A22 1.91494 -0.00003 0.00161 -0.00027 0.00118 1.91612 A23 1.88843 0.00001 -0.00025 0.00020 -0.00005 1.88838 A24 1.85436 0.00006 0.00057 0.00072 0.00129 1.85565 A25 1.95166 -0.00007 -0.00193 0.00050 -0.00124 1.95042 A26 1.91322 0.00000 0.00066 -0.00022 0.00037 1.91359 A27 1.91623 0.00005 0.00078 -0.00026 0.00048 1.91672 A28 1.92184 0.00004 0.00078 0.00019 0.00091 1.92275 A29 1.90599 0.00003 -0.00016 0.00022 0.00001 1.90601 A30 1.85226 -0.00004 -0.00003 -0.00049 -0.00049 1.85177 A31 1.94739 0.00005 -0.00139 0.00054 -0.00078 1.94661 A32 1.91682 -0.00001 0.00065 -0.00052 0.00012 1.91694 A33 1.91728 0.00000 0.00023 0.00013 0.00033 1.91760 A34 1.91375 0.00000 0.00021 0.00007 0.00025 1.91400 A35 1.91769 -0.00003 0.00023 0.00023 0.00044 1.91812 A36 1.84835 -0.00001 0.00016 -0.00050 -0.00032 1.84803 A37 2.00615 -0.00006 0.00027 -0.00008 0.00014 2.00629 A38 2.14966 0.00004 -0.00051 -0.00022 -0.00063 2.14903 A39 2.12715 0.00002 0.00023 0.00029 0.00047 2.12762 A40 2.14213 0.00008 -0.00062 0.00008 -0.00040 2.14173 A41 2.01541 -0.00007 0.00038 -0.00022 0.00009 2.01550 A42 2.12520 -0.00002 0.00023 0.00015 0.00031 2.12552 A43 2.10846 -0.00005 -0.00006 -0.00003 -0.00006 2.10840 A44 2.13401 -0.00001 0.00001 -0.00018 -0.00018 2.13383 A45 2.04070 0.00007 0.00005 0.00020 0.00024 2.04094 A46 2.10904 -0.00012 -0.00007 -0.00037 -0.00043 2.10861 A47 2.13363 0.00003 0.00001 0.00007 0.00008 2.13370 A48 2.04052 0.00009 0.00006 0.00030 0.00035 2.04087 D1 -0.59221 0.00000 0.00525 -0.00098 0.00426 -0.58794 D2 -2.72963 -0.00002 0.00466 -0.00159 0.00309 -2.72655 D3 1.52090 0.00004 0.00461 -0.00076 0.00387 1.52477 D4 1.53792 0.00000 0.00526 -0.00017 0.00509 1.54301 D5 -0.59950 -0.00002 0.00468 -0.00077 0.00392 -0.59559 D6 -2.63215 0.00005 0.00462 0.00006 0.00470 -2.62746 D7 -2.72623 0.00000 0.00553 0.00004 0.00556 -2.72067 D8 1.41953 -0.00002 0.00494 -0.00056 0.00438 1.42392 D9 -0.61312 0.00004 0.00488 0.00027 0.00516 -0.60795 D10 -0.46194 -0.00001 -0.00878 0.00096 -0.00783 -0.46977 D11 1.66389 0.00001 -0.00901 0.00105 -0.00795 1.65594 D12 -2.59307 -0.00001 -0.00830 0.00022 -0.00809 -2.60116 D13 -2.59815 -0.00003 -0.00887 0.00005 -0.00884 -2.60698 D14 -0.47232 0.00000 -0.00910 0.00013 -0.00896 -0.48127 D15 1.55390 -0.00002 -0.00839 -0.00070 -0.00909 1.54481 D16 1.66473 -0.00006 -0.00955 0.00007 -0.00949 1.65525 D17 -2.49262 -0.00003 -0.00978 0.00016 -0.00961 -2.50223 D18 -0.46640 -0.00005 -0.00907 -0.00067 -0.00974 -0.47614 D19 1.09021 0.00007 0.00257 0.00165 0.00425 1.09447 D20 -2.98993 0.00011 0.00193 0.00160 0.00364 -2.98629 D21 -0.95240 0.00009 0.00289 0.00193 0.00485 -0.94755 D22 -3.05925 0.00006 0.00313 0.00234 0.00546 -3.05378 D23 -0.85621 0.00009 0.00249 0.00229 0.00485 -0.85136 D24 1.18132 0.00008 0.00345 0.00262 0.00606 1.18738 D25 -1.03506 0.00003 0.00344 0.00165 0.00508 -1.02998 D26 1.16798 0.00006 0.00280 0.00160 0.00446 1.17245 D27 -3.07768 0.00005 0.00376 0.00193 0.00568 -3.07200 D28 -0.45238 -0.00001 -0.00552 -0.00163 -0.00715 -0.45953 D29 1.73002 -0.00003 -0.00455 -0.00254 -0.00713 1.72289 D30 -2.51066 0.00002 -0.00443 -0.00179 -0.00623 -2.51689 D31 -2.60972 0.00000 -0.00544 -0.00171 -0.00710 -2.61681 D32 -0.42732 -0.00002 -0.00446 -0.00262 -0.00708 -0.43439 D33 1.61519 0.00002 -0.00434 -0.00187 -0.00618 1.60901 D34 1.60223 0.00000 -0.00583 -0.00180 -0.00760 1.59463 D35 -2.49856 -0.00002 -0.00485 -0.00271 -0.00758 -2.50614 D36 -0.45605 0.00002 -0.00473 -0.00196 -0.00668 -0.46274 D37 1.23020 -0.00003 0.00355 0.00222 0.00572 1.23593 D38 -1.88873 -0.00002 0.00372 0.00273 0.00643 -1.88231 D39 -2.87150 0.00002 0.00274 0.00210 0.00487 -2.86663 D40 0.29275 0.00003 0.00292 0.00261 0.00557 0.29833 D41 -0.80960 -0.00001 0.00287 0.00200 0.00489 -0.80471 D42 2.35465 0.00000 0.00305 0.00251 0.00560 2.36024 D43 -0.59883 0.00000 0.00213 0.00171 0.00384 -0.59499 D44 -2.73530 0.00000 0.00198 0.00127 0.00327 -2.73203 D45 1.51962 0.00002 0.00118 0.00214 0.00337 1.52299 D46 -2.82380 -0.00001 0.00227 0.00265 0.00484 -2.81896 D47 1.32292 -0.00001 0.00212 0.00221 0.00427 1.32718 D48 -0.70535 0.00001 0.00133 0.00308 0.00436 -0.70098 D49 1.44334 -0.00007 0.00087 0.00182 0.00270 1.44604 D50 -0.69313 -0.00007 0.00072 0.00139 0.00212 -0.69101 D51 -2.72139 -0.00004 -0.00007 0.00225 0.00222 -2.71917 D52 0.32661 0.00000 0.00330 0.00099 0.00429 0.33090 D53 -2.84663 0.00000 0.00301 0.00134 0.00433 -2.84230 D54 2.52544 0.00000 0.00292 0.00010 0.00311 2.52855 D55 -0.64780 0.00000 0.00263 0.00044 0.00315 -0.64465 D56 -1.72017 0.00002 0.00376 0.00059 0.00436 -1.71580 D57 1.38978 0.00002 0.00347 0.00093 0.00440 1.39418 D58 1.10487 0.00004 0.00573 -0.00114 0.00463 1.10949 D59 -1.02274 0.00002 0.00569 -0.00088 0.00482 -1.01791 D60 -3.04742 0.00005 0.00524 -0.00045 0.00482 -3.04260 D61 -3.04678 0.00001 0.00579 -0.00093 0.00489 -3.04189 D62 1.10880 0.00000 0.00575 -0.00068 0.00508 1.11389 D63 -0.91588 0.00003 0.00531 -0.00025 0.00508 -0.91080 D64 -1.01950 0.00001 0.00611 -0.00129 0.00482 -1.01467 D65 3.13609 -0.00001 0.00608 -0.00103 0.00502 3.14111 D66 1.11141 0.00002 0.00563 -0.00061 0.00501 1.11642 D67 -0.00581 -0.00001 0.00007 -0.00072 -0.00067 -0.00648 D68 3.13268 -0.00001 0.00041 -0.00127 -0.00088 3.13180 D69 -3.12321 0.00000 0.00026 -0.00017 0.00009 -3.12313 D70 0.01528 0.00000 0.00060 -0.00073 -0.00013 0.01515 D71 -0.03963 0.00003 -0.00031 0.00096 0.00066 -0.03897 D72 3.10864 0.00002 -0.00041 0.00089 0.00046 3.10910 D73 3.13557 0.00003 -0.00001 0.00060 0.00063 3.13620 D74 0.00065 0.00002 -0.00010 0.00053 0.00043 0.00108 D75 -0.13941 -0.00001 -0.00155 -0.00119 -0.00276 -0.14217 D76 3.00513 -0.00001 -0.00187 -0.00066 -0.00256 3.00257 D77 2.99585 0.00001 -0.00145 -0.00112 -0.00257 2.99328 D78 -0.14280 0.00001 -0.00178 -0.00059 -0.00237 -0.14517 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.023394 0.001800 NO RMS Displacement 0.005822 0.001200 NO Predicted change in Energy=-3.701962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256094 -1.245096 0.196567 2 6 0 -2.757352 -0.960242 0.372590 3 6 0 -2.243914 0.038622 -0.686218 4 6 0 -2.943550 1.424273 -0.549443 5 6 0 -4.342656 1.289672 0.092949 6 6 0 -5.030503 -0.017821 -0.313180 7 1 0 -0.218477 -0.775832 -0.958274 8 1 0 -4.400821 -2.087368 -0.505684 9 1 0 -2.186226 -1.904399 0.316322 10 6 0 -0.740360 0.110613 -0.604243 11 6 0 -2.134282 2.451464 0.200680 12 1 0 -4.967973 2.154253 -0.194300 13 1 0 -5.123024 -0.063304 -1.415107 14 6 0 -0.810242 2.339729 0.381730 15 6 0 -0.083341 1.169196 -0.108929 16 1 0 -2.691606 3.312665 0.563310 17 1 0 -0.228774 3.099858 0.898548 18 1 0 1.002391 1.202282 -0.048310 19 1 0 -3.072840 1.823552 -1.590833 20 1 0 -2.512753 -0.361616 -1.697719 21 1 0 -2.564399 -0.546120 1.381168 22 1 0 -4.676995 -1.581349 1.162670 23 1 0 -6.064325 -0.036572 0.078326 24 1 0 -4.254449 1.327532 1.196758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535694 0.000000 3 C 2.544821 1.543510 0.000000 4 C 3.066730 2.563343 1.558277 0.000000 5 C 2.538362 2.766496 2.564556 1.545406 0.000000 6 C 1.538101 2.554536 2.812013 2.547710 1.532192 7 H 4.225663 2.872471 2.199942 3.526135 4.730775 8 H 1.106130 2.177790 3.033920 3.802259 3.430181 9 H 2.175633 1.104890 2.187178 3.521810 3.860333 10 C 3.852224 2.483785 1.507507 2.565687 3.853932 11 C 4.262237 3.472393 2.573017 1.507555 2.497655 12 H 3.495014 3.861126 3.484017 2.181120 1.105004 13 H 2.178461 3.097864 2.971690 2.777114 2.171118 14 C 4.975857 3.831596 2.913936 2.501229 3.696479 15 C 4.830529 3.452058 2.505900 2.905153 4.265798 16 H 4.832733 4.277667 3.532861 2.206291 2.653244 17 H 5.965795 4.811938 3.992923 3.503466 4.566157 18 H 5.805282 4.357675 3.507068 3.983826 5.347627 19 H 3.743193 3.421122 2.165969 1.122779 2.175450 20 H 2.721782 2.168954 1.120535 2.166454 3.046603 21 H 2.180293 1.107230 2.172261 2.784504 2.862138 22 H 1.106155 2.166802 3.458696 3.869098 3.082020 23 H 2.178121 3.446133 3.896886 3.502484 2.173311 24 H 2.760217 2.855602 3.041240 2.185642 1.107974 6 7 8 9 10 6 C 0.000000 7 H 4.913890 0.000000 8 H 2.171768 4.406469 0.000000 9 H 3.470642 2.601979 2.369305 0.000000 10 C 4.301922 1.087881 4.270809 2.645419 0.000000 11 C 3.840510 3.927967 5.122221 4.357708 2.840863 12 H 2.176224 5.632652 4.290684 4.946868 4.713515 13 H 1.106740 4.977044 2.333551 3.874566 4.460435 14 C 4.883804 3.442748 5.768790 4.462088 2.438439 15 C 5.091673 2.126683 5.422477 3.748326 1.340749 16 H 4.163029 5.014718 5.764071 5.247301 3.927299 17 H 5.851906 4.297541 6.803319 5.404923 3.384624 18 H 6.160731 2.496295 6.342373 4.466733 2.130255 19 H 2.975819 3.912073 4.270407 4.280297 3.057447 20 H 2.893822 2.445824 2.822050 2.557960 2.135431 21 H 3.038351 3.321010 3.050918 1.766871 2.774936 22 H 2.178926 5.002564 1.765144 2.650395 4.634847 23 H 1.105629 5.982891 2.704455 4.311040 5.369559 24 H 2.166136 5.035611 3.818543 3.936761 4.131987 11 12 13 14 15 11 C 0.000000 12 H 2.876481 0.000000 13 H 4.226985 2.536133 0.000000 14 C 1.341024 4.201540 5.253882 0.000000 15 C 2.438531 4.983699 5.350099 1.462628 0.000000 16 H 1.088015 2.664158 4.606852 2.125819 3.442298 17 H 2.130351 4.954644 6.269950 1.087659 2.182570 18 H 3.385435 6.047545 6.402386 2.182741 1.087926 19 H 2.117707 2.377224 2.791838 3.045783 3.400195 20 H 3.414759 3.823345 2.642418 3.810500 3.281719 21 H 3.250241 3.943511 3.820841 3.521940 3.364275 22 H 4.863578 3.985067 3.024622 5.562058 5.503101 23 H 4.653013 2.464960 1.765532 5.774447 6.104188 24 H 2.598173 1.768510 3.083940 3.681219 4.373561 16 17 18 19 20 16 H 0.000000 17 H 2.494638 0.000000 18 H 4.298071 2.452162 0.000000 19 H 2.646343 3.989321 4.401461 0.000000 20 H 4.317937 4.892745 4.185996 2.258336 0.000000 21 H 3.946555 4.356744 4.221648 3.834925 3.084842 22 H 5.315296 6.462981 6.439759 4.663523 3.788604 23 H 4.777847 6.675598 7.175602 3.898093 3.984175 24 H 2.604705 4.408642 5.403725 3.068044 3.776867 21 22 23 24 21 H 0.000000 22 H 2.362732 0.000000 23 H 3.769153 2.342397 0.000000 24 H 2.529990 2.939608 2.527314 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 -2.304662 0.866510 -0.367964 2 6 0 -0.842791 1.289516 -0.573775 3 6 0 0.069883 0.726807 0.536543 4 6 0 0.088221 -0.831315 0.524415 5 6 0 -1.213332 -1.406866 -0.078066 6 6 0 -2.427766 -0.534200 0.255423 7 1 0 1.490942 2.400071 0.679799 8 1 0 -2.823624 1.601088 0.275927 9 1 0 -0.771391 2.391639 -0.605532 10 6 0 1.437594 1.347813 0.408891 11 6 0 1.282299 -1.427762 -0.176405 12 1 0 -1.370611 -2.436047 0.292184 13 1 0 -2.534384 -0.448371 1.353666 14 6 0 2.406333 -0.734712 -0.410020 15 6 0 2.510217 0.673989 -0.030483 16 1 0 1.185892 -2.474674 -0.456508 17 1 0 3.274400 -1.181022 -0.889884 18 1 0 3.489147 1.139026 -0.125451 19 1 0 0.154196 -1.160600 1.595793 20 1 0 -0.356444 1.038106 1.524944 21 1 0 -0.477415 0.931282 -1.555674 22 1 0 -2.830066 0.893131 -1.341011 23 1 0 -3.352568 -1.024214 -0.101011 24 1 0 -1.114050 -1.488088 -1.178590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5572813 1.1306755 0.8705383 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 306.1434248408 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000325 0.000043 0.000366 Ang= 0.06 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) = 0.141315682670E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0004 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 -0.000062858 -0.000015890 -0.000130497 2 6 0.000015412 0.000072221 -0.000199209 3 6 -0.000045421 -0.000047335 0.000073505 4 6 0.000060485 0.000106542 -0.000066550 5 6 -0.000031130 -0.000053239 -0.000031826 6 6 0.000076458 -0.000047436 0.000076896 7 1 -0.000002879 -0.000022703 -0.000010438 8 1 0.000014533 0.000034179 0.000045590 9 1 0.000044676 -0.000013947 0.000061990 10 6 -0.000013613 0.000027878 0.000018778 11 6 0.000011158 -0.000141364 -0.000054642 12 1 -0.000007455 0.000002263 0.000030071 13 1 -0.000002196 0.000021693 -0.000027920 14 6 -0.000010061 0.000005341 -0.000000974 15 6 0.000045571 0.000010153 0.000010114 16 1 -0.000017442 0.000048292 0.000006763 17 1 -0.000006773 0.000004587 0.000009041 18 1 -0.000022619 -0.000001852 -0.000010793 19 1 0.000019109 -0.000066440 0.000051351 20 1 -0.000029756 0.000053727 0.000022633 21 1 0.000007697 -0.000008135 0.000060802 22 1 0.000001988 -0.000005083 0.000064250 23 1 -0.000030972 0.000026025 -0.000020250 24 1 -0.000013913 0.000010523 0.000021317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199209 RMS 0.000049924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089377 RMS 0.000020534 Search for a local minimum. Step number 30 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -4.47D-06 DEPred=-3.70D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.5227D+00 1.4122D-01 Trust test= 1.21D+00 RLast= 4.71D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00190 0.00618 0.00640 0.01818 Eigenvalues --- 0.02185 0.02267 0.02402 0.02471 0.02661 Eigenvalues --- 0.03356 0.04263 0.04627 0.05087 0.05383 Eigenvalues --- 0.05687 0.06014 0.06142 0.06422 0.06499 Eigenvalues --- 0.06653 0.06887 0.07602 0.08313 0.09135 Eigenvalues --- 0.09219 0.09393 0.09480 0.10067 0.11120 Eigenvalues --- 0.12714 0.13406 0.15883 0.15972 0.15999 Eigenvalues --- 0.16043 0.16271 0.18617 0.19791 0.21062 Eigenvalues --- 0.21987 0.28385 0.32925 0.33653 0.33704 Eigenvalues --- 0.33780 0.34841 0.35669 0.36005 0.37091 Eigenvalues --- 0.37215 0.37228 0.37248 0.37301 0.37425 Eigenvalues --- 0.37616 0.38020 0.40827 0.41259 0.43859 Eigenvalues --- 0.44638 0.50491 0.52255 0.54976 0.57030 Eigenvalues --- 0.67040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.51811247D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20509 -0.19761 -0.01904 -0.00722 0.01879 Iteration 1 RMS(Cart)= 0.00066687 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90204 0.00003 0.00013 0.00001 0.00014 2.90218 R2 2.90659 -0.00004 -0.00008 -0.00001 -0.00009 2.90650 R3 2.09028 -0.00006 -0.00020 -0.00008 -0.00027 2.09001 R4 2.09033 0.00006 0.00015 0.00007 0.00023 2.09055 R5 2.91681 -0.00009 -0.00001 -0.00020 -0.00020 2.91661 R6 2.08794 0.00003 0.00000 0.00008 0.00008 2.08802 R7 2.09236 0.00005 0.00021 0.00003 0.00024 2.09260 R8 2.94472 -0.00006 -0.00006 0.00009 0.00004 2.94475 R9 2.84877 0.00000 -0.00008 0.00004 -0.00003 2.84874 R10 2.11750 -0.00003 -0.00017 0.00004 -0.00013 2.11738 R11 2.92040 0.00004 -0.00003 0.00009 0.00006 2.92046 R12 2.84887 -0.00007 -0.00022 -0.00007 -0.00028 2.84858 R13 2.12174 -0.00007 -0.00007 -0.00013 -0.00020 2.12154 R14 2.89542 -0.00003 0.00015 -0.00013 0.00002 2.89544 R15 2.08816 0.00000 0.00000 -0.00004 -0.00004 2.08812 R16 2.09377 0.00002 0.00010 -0.00001 0.00009 2.09386 R17 2.09143 0.00003 -0.00010 0.00013 0.00004 2.09147 R18 2.08934 0.00002 0.00011 -0.00002 0.00009 2.08943 R19 2.05580 0.00002 0.00006 0.00002 0.00008 2.05588 R20 2.53365 0.00000 0.00005 -0.00003 0.00002 2.53367 R21 2.53417 -0.00001 0.00002 -0.00003 -0.00001 2.53416 R22 2.05605 0.00005 0.00009 0.00010 0.00019 2.05624 R23 2.76397 -0.00001 0.00005 -0.00005 0.00000 2.76396 R24 2.05538 0.00000 0.00002 0.00000 0.00001 2.05539 R25 2.05588 -0.00002 0.00000 -0.00008 -0.00009 2.05580 A1 1.96205 -0.00001 -0.00038 0.00003 -0.00035 1.96170 A2 1.91953 -0.00001 0.00034 -0.00012 0.00021 1.91974 A3 1.90459 -0.00001 -0.00023 -0.00011 -0.00034 1.90425 A4 1.90848 0.00001 0.00027 0.00011 0.00038 1.90885 A5 1.91817 0.00001 -0.00002 0.00004 0.00002 1.91819 A6 1.84755 0.00000 0.00006 0.00004 0.00010 1.84765 A7 1.94556 0.00000 0.00005 0.00000 0.00006 1.94561 A8 1.91785 0.00001 0.00019 0.00017 0.00036 1.91821 A9 1.92182 0.00000 -0.00022 -0.00008 -0.00029 1.92153 A10 1.92423 0.00001 0.00015 0.00015 0.00030 1.92453 A11 1.90165 0.00001 0.00002 0.00004 0.00006 1.90171 A12 1.85034 -0.00003 -0.00022 -0.00031 -0.00053 1.84981 A13 1.94538 0.00003 -0.00004 0.00009 0.00006 1.94545 A14 1.90220 -0.00002 0.00001 0.00006 0.00006 1.90227 A15 1.88417 0.00000 -0.00003 0.00012 0.00009 1.88426 A16 1.98293 0.00000 0.00005 -0.00002 0.00004 1.98297 A17 1.86411 -0.00003 -0.00015 -0.00029 -0.00044 1.86367 A18 1.88119 0.00001 0.00015 0.00003 0.00019 1.88138 A19 1.94498 -0.00001 -0.00024 -0.00008 -0.00032 1.94467 A20 1.99165 -0.00001 -0.00006 -0.00008 -0.00013 1.99152 A21 1.86138 -0.00001 -0.00027 -0.00004 -0.00031 1.86107 A22 1.91612 0.00001 0.00023 0.00010 0.00032 1.91644 A23 1.88838 0.00001 -0.00012 0.00019 0.00006 1.88844 A24 1.85565 0.00001 0.00047 -0.00007 0.00040 1.85605 A25 1.95042 -0.00001 -0.00047 0.00009 -0.00037 1.95005 A26 1.91359 0.00001 0.00013 0.00014 0.00026 1.91385 A27 1.91672 0.00001 0.00017 0.00000 0.00017 1.91689 A28 1.92275 0.00000 0.00029 -0.00010 0.00019 1.92294 A29 1.90601 0.00001 0.00006 -0.00002 0.00004 1.90604 A30 1.85177 -0.00001 -0.00015 -0.00013 -0.00028 1.85149 A31 1.94661 0.00001 -0.00027 0.00006 -0.00021 1.94640 A32 1.91694 0.00000 0.00008 0.00008 0.00016 1.91710 A33 1.91760 0.00002 0.00007 0.00031 0.00037 1.91798 A34 1.91400 -0.00001 0.00007 -0.00024 -0.00016 1.91384 A35 1.91812 -0.00002 0.00012 -0.00010 0.00001 1.91813 A36 1.84803 -0.00001 -0.00005 -0.00012 -0.00017 1.84786 A37 2.00629 -0.00002 -0.00002 -0.00008 -0.00011 2.00618 A38 2.14903 0.00001 -0.00003 0.00005 0.00003 2.14906 A39 2.12762 0.00001 0.00005 0.00004 0.00009 2.12770 A40 2.14173 0.00004 0.00007 0.00008 0.00016 2.14189 A41 2.01550 -0.00001 -0.00007 0.00003 -0.00004 2.01546 A42 2.12552 -0.00002 0.00000 -0.00012 -0.00013 2.12539 A43 2.10840 -0.00001 0.00000 0.00000 0.00000 2.10840 A44 2.13383 0.00000 -0.00007 -0.00002 -0.00009 2.13375 A45 2.04094 0.00002 0.00007 0.00002 0.00009 2.04103 A46 2.10861 -0.00003 -0.00010 -0.00004 -0.00014 2.10847 A47 2.13370 0.00001 0.00000 0.00002 0.00002 2.13372 A48 2.04087 0.00002 0.00010 0.00002 0.00012 2.04099 D1 -0.58794 0.00000 0.00080 -0.00015 0.00064 -0.58730 D2 -2.72655 -0.00002 0.00043 -0.00047 -0.00004 -2.72658 D3 1.52477 0.00001 0.00071 -0.00015 0.00056 1.52533 D4 1.54301 0.00001 0.00111 -0.00007 0.00104 1.54405 D5 -0.59559 -0.00001 0.00075 -0.00039 0.00036 -0.59523 D6 -2.62746 0.00002 0.00103 -0.00007 0.00096 -2.62650 D7 -2.72067 0.00000 0.00124 -0.00015 0.00108 -2.71959 D8 1.42392 -0.00002 0.00087 -0.00047 0.00040 1.42432 D9 -0.60795 0.00001 0.00115 -0.00015 0.00100 -0.60695 D10 -0.46977 0.00000 -0.00150 0.00025 -0.00125 -0.47102 D11 1.65594 -0.00001 -0.00153 0.00005 -0.00148 1.65445 D12 -2.60116 0.00000 -0.00151 0.00013 -0.00138 -2.60254 D13 -2.60698 0.00000 -0.00186 0.00030 -0.00155 -2.60854 D14 -0.48127 -0.00001 -0.00189 0.00010 -0.00179 -0.48306 D15 1.54481 0.00000 -0.00187 0.00018 -0.00169 1.54313 D16 1.65525 -0.00002 -0.00206 0.00016 -0.00190 1.65334 D17 -2.50223 -0.00002 -0.00210 -0.00004 -0.00214 -2.50437 D18 -0.47614 -0.00001 -0.00208 0.00004 -0.00203 -0.47818 D19 1.09447 0.00000 0.00018 -0.00005 0.00013 1.09460 D20 -2.98629 0.00001 0.00022 0.00004 0.00027 -2.98602 D21 -0.94755 0.00002 0.00040 0.00018 0.00058 -0.94698 D22 -3.05378 0.00002 0.00057 0.00028 0.00084 -3.05294 D23 -0.85136 0.00002 0.00061 0.00037 0.00098 -0.85037 D24 1.18738 0.00003 0.00079 0.00051 0.00129 1.18867 D25 -1.02998 0.00000 0.00040 0.00001 0.00042 -1.02957 D26 1.17245 0.00000 0.00045 0.00010 0.00056 1.17300 D27 -3.07200 0.00001 0.00062 0.00024 0.00086 -3.07114 D28 -0.45953 0.00000 -0.00011 0.00010 0.00000 -0.45953 D29 1.72289 0.00000 -0.00004 0.00011 0.00007 1.72296 D30 -2.51689 0.00000 0.00033 -0.00005 0.00028 -2.51661 D31 -2.61681 0.00000 -0.00013 -0.00004 -0.00017 -2.61698 D32 -0.43439 0.00000 -0.00006 -0.00003 -0.00009 -0.43449 D33 1.60901 0.00000 0.00031 -0.00020 0.00012 1.60912 D34 1.59463 0.00000 -0.00025 0.00012 -0.00013 1.59450 D35 -2.50614 0.00000 -0.00019 0.00013 -0.00006 -2.50619 D36 -0.46274 0.00000 0.00019 -0.00003 0.00015 -0.46258 D37 1.23593 -0.00001 0.00015 -0.00003 0.00012 1.23604 D38 -1.88231 -0.00001 0.00028 -0.00026 0.00002 -1.88229 D39 -2.86663 0.00001 0.00015 0.00013 0.00028 -2.86635 D40 0.29833 0.00001 0.00028 -0.00010 0.00018 0.29850 D41 -0.80471 -0.00001 0.00010 -0.00022 -0.00012 -0.80483 D42 2.36024 -0.00002 0.00023 -0.00045 -0.00022 2.36002 D43 -0.59499 0.00000 -0.00050 -0.00004 -0.00054 -0.59553 D44 -2.73203 -0.00001 -0.00064 -0.00008 -0.00071 -2.73274 D45 1.52299 0.00000 -0.00062 0.00000 -0.00062 1.52237 D46 -2.81896 0.00000 -0.00042 0.00005 -0.00038 -2.81934 D47 1.32718 0.00000 -0.00056 0.00001 -0.00055 1.32663 D48 -0.70098 0.00001 -0.00054 0.00009 -0.00046 -0.70144 D49 1.44604 -0.00002 -0.00103 -0.00003 -0.00106 1.44498 D50 -0.69101 -0.00002 -0.00117 -0.00006 -0.00123 -0.69224 D51 -2.71917 -0.00001 -0.00116 0.00001 -0.00114 -2.72031 D52 0.33090 0.00000 -0.00029 0.00021 -0.00008 0.33082 D53 -2.84230 0.00000 -0.00023 0.00006 -0.00018 -2.84248 D54 2.52855 -0.00001 -0.00048 0.00013 -0.00034 2.52821 D55 -0.64465 -0.00001 -0.00041 -0.00003 -0.00044 -0.64509 D56 -1.71580 0.00001 -0.00024 0.00036 0.00012 -1.71568 D57 1.39418 0.00001 -0.00018 0.00020 0.00002 1.39420 D58 1.10949 -0.00001 0.00153 -0.00018 0.00135 1.11084 D59 -1.01791 -0.00001 0.00156 -0.00017 0.00139 -1.01652 D60 -3.04260 0.00001 0.00151 0.00018 0.00169 -3.04091 D61 -3.04189 0.00000 0.00157 -0.00001 0.00156 -3.04034 D62 1.11389 0.00000 0.00160 0.00000 0.00160 1.11549 D63 -0.91080 0.00002 0.00155 0.00034 0.00190 -0.90891 D64 -1.01467 -0.00001 0.00158 -0.00023 0.00135 -1.01332 D65 3.14111 -0.00002 0.00162 -0.00022 0.00140 -3.14068 D66 1.11642 0.00001 0.00157 0.00013 0.00169 1.11811 D67 -0.00648 -0.00001 -0.00016 0.00011 -0.00005 -0.00653 D68 3.13180 0.00000 -0.00018 0.00039 0.00020 3.13200 D69 -3.12313 -0.00001 -0.00002 -0.00013 -0.00015 -3.12328 D70 0.01515 0.00000 -0.00005 0.00015 0.00010 0.01525 D71 -0.03897 0.00001 0.00043 -0.00023 0.00020 -0.03877 D72 3.10910 0.00000 0.00030 -0.00011 0.00019 3.10929 D73 3.13620 0.00001 0.00037 -0.00006 0.00031 3.13650 D74 0.00108 0.00001 0.00024 0.00005 0.00029 0.00137 D75 -0.14217 0.00000 -0.00021 0.00005 -0.00016 -0.14232 D76 3.00257 -0.00001 -0.00018 -0.00021 -0.00040 3.00217 D77 2.99328 0.00000 -0.00008 -0.00006 -0.00014 2.99314 D78 -0.14517 -0.00001 -0.00006 -0.00032 -0.00038 -0.14555 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004165 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-3.104616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256194 -1.245137 0.196653 2 6 0 -2.757404 -0.960096 0.372610 3 6 0 -2.244093 0.038767 -0.686103 4 6 0 -2.943662 1.424465 -0.549245 5 6 0 -4.342698 1.289431 0.093289 6 6 0 -5.030139 -0.017962 -0.313887 7 1 0 -0.218869 -0.775822 -0.958863 8 1 0 -4.401038 -2.087981 -0.504659 9 1 0 -2.185873 -1.904100 0.317052 10 6 0 -0.740534 0.110657 -0.604466 11 6 0 -2.134186 2.451398 0.200709 12 1 0 -4.968220 2.154154 -0.193011 13 1 0 -5.121253 -0.063099 -1.415965 14 6 0 -0.810150 2.339594 0.381712 15 6 0 -0.083298 1.169128 -0.109172 16 1 0 -2.691370 3.312814 0.563341 17 1 0 -0.228720 3.099678 0.898655 18 1 0 1.002411 1.202204 -0.048978 19 1 0 -3.073111 1.823312 -1.590664 20 1 0 -2.513383 -0.361066 -1.697568 21 1 0 -2.564753 -0.545859 1.381338 22 1 0 -4.676949 -1.580380 1.163307 23 1 0 -6.064580 -0.036593 0.076122 24 1 0 -4.254499 1.326484 1.197173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535766 0.000000 3 C 2.544841 1.543402 0.000000 4 C 3.066900 2.563326 1.558296 0.000000 5 C 2.538149 2.766143 2.564324 1.545440 0.000000 6 C 1.538051 2.554255 2.811373 2.547425 1.532203 7 H 4.225573 2.872445 2.199883 3.526124 4.730567 8 H 1.105986 2.177902 3.034533 3.803053 3.430431 9 H 2.175995 1.104934 2.187337 3.521940 3.860130 10 C 3.852250 2.483738 1.507489 2.565719 3.853824 11 C 4.262311 3.472209 2.572800 1.507406 2.497845 12 H 3.494853 3.860853 3.484088 2.181326 1.104984 13 H 2.178550 3.096996 2.970038 2.775960 2.171021 14 C 4.975918 3.831427 2.913799 2.501203 3.696610 15 C 4.830658 3.452035 2.505913 2.905262 4.265906 16 H 4.833017 4.277674 3.532782 2.206210 2.653660 17 H 5.965799 4.811728 3.992788 3.503379 4.566226 18 H 5.805406 4.357693 3.507036 3.983863 5.347714 19 H 3.742935 3.420742 2.165665 1.122671 2.175449 20 H 2.721588 2.168875 1.120467 2.166081 3.045932 21 H 2.180238 1.107357 2.172309 2.784404 2.861547 22 H 1.106274 2.166704 3.458430 3.868618 3.080986 23 H 2.178386 3.446472 3.896509 3.502271 2.173364 24 H 2.759398 2.854758 3.040834 2.185834 1.108022 6 7 8 9 10 6 C 0.000000 7 H 4.913112 0.000000 8 H 2.171898 4.406654 0.000000 9 H 3.470655 2.601937 2.369805 0.000000 10 C 4.301359 1.087923 4.271213 2.645269 0.000000 11 C 3.840454 3.927848 5.122706 4.357358 2.840711 12 H 2.176357 5.632728 4.291215 4.946821 4.713651 13 H 1.106759 4.974966 2.334382 3.874156 4.458635 14 C 4.883670 3.442756 5.769190 4.461584 2.438350 15 C 5.091397 2.126777 5.422918 3.747961 1.340759 16 H 4.163345 5.014709 5.764736 5.247130 3.927257 17 H 5.851800 4.297670 6.803626 5.404304 3.384608 18 H 6.160410 2.496398 6.342730 4.466347 2.130235 19 H 2.974963 3.911697 4.270950 4.280207 3.057236 20 H 2.892465 2.445916 2.822855 2.558693 2.135507 21 H 3.038190 3.321535 3.050749 1.766656 2.775285 22 H 2.178989 5.002539 1.765190 2.650736 4.634651 23 H 1.105677 5.982473 2.704232 4.311611 5.369390 24 H 2.166208 5.035324 3.817889 3.935797 4.131838 11 12 13 14 15 11 C 0.000000 12 H 2.876650 0.000000 13 H 4.225978 2.536778 0.000000 14 C 1.341020 4.201695 5.252636 0.000000 15 C 2.438521 4.983951 5.348559 1.462625 0.000000 16 H 1.088115 2.664322 4.606384 2.125826 3.442340 17 H 2.130305 4.954655 6.268772 1.087667 2.182633 18 H 3.385421 6.047759 6.400696 2.182780 1.087880 19 H 2.117803 2.377883 2.789973 3.045950 3.400259 20 H 3.414264 3.823120 2.639899 3.810246 3.281739 21 H 3.250050 3.942753 3.820165 3.521892 3.364583 22 H 4.862866 3.983864 3.025259 5.561404 5.502783 23 H 4.653344 2.464510 1.765472 5.774832 6.104410 24 H 2.598864 1.768346 3.083941 3.681699 4.373810 16 17 18 19 20 16 H 0.000000 17 H 2.494495 0.000000 18 H 4.298096 2.452366 0.000000 19 H 2.646523 3.989534 4.401416 0.000000 20 H 4.317498 4.892526 4.185986 2.257483 0.000000 21 H 3.946456 4.356601 4.222107 3.834606 3.084875 22 H 5.314680 6.462176 6.439529 4.662807 3.788449 23 H 4.778541 6.676077 7.175837 3.896961 3.982744 24 H 2.605882 4.409107 5.404021 3.068314 3.776087 21 22 23 24 21 H 0.000000 22 H 2.362021 0.000000 23 H 3.769845 2.343239 0.000000 24 H 2.528800 2.937595 2.528068 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 -2.304781 0.866411 -0.368104 2 6 0 -0.842795 1.289307 -0.573856 3 6 0 0.069784 0.726599 0.536391 4 6 0 0.088242 -0.831540 0.524240 5 6 0 -1.213435 -1.406744 -0.078391 6 6 0 -2.427488 -0.533913 0.256104 7 1 0 1.490547 2.399983 0.680278 8 1 0 -2.824127 1.601378 0.274787 9 1 0 -0.770990 2.391426 -0.606366 10 6 0 1.437435 1.347754 0.409042 11 6 0 1.282398 -1.427646 -0.176418 12 1 0 -1.370801 -2.436209 0.290970 13 1 0 -2.532698 -0.447692 1.354472 14 6 0 2.406380 -0.734514 -0.410019 15 6 0 2.510214 0.674141 -0.030305 16 1 0 1.186241 -2.474697 -0.456471 17 1 0 3.274402 -1.180809 -0.889995 18 1 0 3.489107 1.139231 -0.124869 19 1 0 0.153886 -1.160471 1.595634 20 1 0 -0.356764 1.037357 1.524790 21 1 0 -0.477626 0.930794 -1.555874 22 1 0 -2.829592 0.892112 -1.341631 23 1 0 -3.352776 -1.024235 -0.098787 24 1 0 -1.114532 -1.487300 -1.179046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5575493 1.1306855 0.8706020 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 306.1488055346 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\6pi_pdt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 -0.000013 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) = 0.141312254726E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-08 -V/T= 1.0004 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 -0.000023137 0.000014279 -0.000021346 2 6 0.000017698 0.000031540 -0.000083885 3 6 -0.000026607 -0.000042562 0.000062298 4 6 0.000028086 0.000028193 -0.000029757 5 6 -0.000019544 -0.000023813 -0.000000040 6 6 0.000012475 -0.000016943 0.000058573 7 1 -0.000003032 -0.000002999 0.000001801 8 1 0.000005499 0.000007986 0.000004217 9 1 0.000006892 0.000004132 0.000021936 10 6 0.000006056 0.000006371 0.000001805 11 6 -0.000017546 -0.000032281 -0.000012322 12 1 0.000001456 0.000000281 0.000005432 13 1 -0.000006056 0.000001286 -0.000024610 14 6 0.000000622 0.000011813 0.000007287 15 6 0.000011768 -0.000003170 -0.000008004 16 1 -0.000000063 0.000012534 0.000001600 17 1 -0.000000695 -0.000001065 0.000002536 18 1 -0.000005045 0.000000122 0.000000340 19 1 0.000007247 -0.000007663 0.000020469 20 1 -0.000007012 0.000006617 -0.000012727 21 1 0.000007800 -0.000008702 0.000011904 22 1 -0.000002755 0.000000803 0.000009208 23 1 0.000004728 0.000002358 -0.000011811 24 1 0.000001164 0.000010883 -0.000004906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083885 RMS 0.000019803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053212 RMS 0.000007221 Search for a local minimum. Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -3.43D-07 DEPred=-3.10D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.28D-03 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00190 0.00619 0.00685 0.01817 Eigenvalues --- 0.02184 0.02239 0.02403 0.02455 0.02673 Eigenvalues --- 0.03353 0.04187 0.04553 0.05079 0.05364 Eigenvalues --- 0.05663 0.05858 0.06148 0.06317 0.06477 Eigenvalues --- 0.06675 0.06896 0.07559 0.08194 0.09120 Eigenvalues --- 0.09217 0.09395 0.09522 0.10070 0.11145 Eigenvalues --- 0.12721 0.13456 0.15870 0.15967 0.15996 Eigenvalues --- 0.16073 0.16291 0.18610 0.19775 0.21005 Eigenvalues --- 0.21991 0.28375 0.32693 0.33655 0.33671 Eigenvalues --- 0.33777 0.34785 0.35236 0.35810 0.37044 Eigenvalues --- 0.37212 0.37228 0.37250 0.37286 0.37464 Eigenvalues --- 0.37653 0.38253 0.40969 0.41169 0.43773 Eigenvalues --- 0.44658 0.49955 0.51521 0.54911 0.57008 Eigenvalues --- 0.67029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.50859440D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21248 -0.23797 0.02736 0.00114 -0.00300 Iteration 1 RMS(Cart)= 0.00008121 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90218 0.00001 0.00001 0.00001 0.00002 2.90220 R2 2.90650 -0.00003 -0.00001 -0.00008 -0.00009 2.90641 R3 2.09001 -0.00001 -0.00004 -0.00001 -0.00005 2.08996 R4 2.09055 0.00001 0.00003 0.00002 0.00005 2.09060 R5 2.91661 -0.00005 -0.00005 -0.00010 -0.00015 2.91645 R6 2.08802 0.00000 0.00002 -0.00001 0.00001 2.08804 R7 2.09260 0.00001 0.00003 0.00002 0.00005 2.09265 R8 2.94475 0.00000 0.00002 -0.00002 0.00000 2.94475 R9 2.84874 0.00001 0.00000 0.00001 0.00002 2.84876 R10 2.11738 0.00001 -0.00001 0.00004 0.00003 2.11740 R11 2.92046 0.00001 0.00002 0.00001 0.00003 2.92048 R12 2.84858 -0.00002 -0.00003 -0.00004 -0.00007 2.84852 R13 2.12154 -0.00002 -0.00004 -0.00004 -0.00008 2.12146 R14 2.89544 -0.00001 -0.00001 -0.00001 -0.00002 2.89542 R15 2.08812 0.00000 -0.00001 0.00000 -0.00001 2.08811 R16 2.09386 0.00000 0.00001 -0.00001 0.00000 2.09386 R17 2.09147 0.00002 0.00002 0.00006 0.00008 2.09155 R18 2.08943 -0.00001 0.00001 -0.00002 -0.00001 2.08941 R19 2.05588 0.00000 0.00001 0.00000 0.00001 2.05588 R20 2.53367 0.00000 0.00000 0.00001 0.00001 2.53368 R21 2.53416 0.00000 0.00000 0.00001 0.00001 2.53417 R22 2.05624 0.00001 0.00003 0.00002 0.00005 2.05629 R23 2.76396 0.00001 -0.00001 0.00004 0.00003 2.76399 R24 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R25 2.05580 -0.00001 -0.00002 0.00000 -0.00002 2.05577 A1 1.96170 0.00000 -0.00004 0.00002 -0.00002 1.96168 A2 1.91974 0.00000 0.00001 -0.00002 -0.00001 1.91973 A3 1.90425 0.00000 -0.00005 0.00001 -0.00004 1.90422 A4 1.90885 0.00000 0.00005 0.00000 0.00005 1.90891 A5 1.91819 0.00000 0.00002 -0.00003 -0.00002 1.91817 A6 1.84765 0.00000 0.00001 0.00002 0.00003 1.84768 A7 1.94561 0.00000 0.00000 0.00003 0.00004 1.94565 A8 1.91821 0.00000 0.00005 0.00004 0.00009 1.91830 A9 1.92153 0.00000 -0.00003 -0.00001 -0.00005 1.92148 A10 1.92453 0.00000 0.00005 0.00005 0.00010 1.92463 A11 1.90171 0.00000 0.00002 0.00002 0.00004 1.90175 A12 1.84981 -0.00001 -0.00009 -0.00014 -0.00023 1.84958 A13 1.94545 0.00001 0.00001 0.00004 0.00005 1.94550 A14 1.90227 0.00000 0.00002 0.00000 0.00002 1.90228 A15 1.88426 0.00000 0.00002 0.00003 0.00005 1.88431 A16 1.98297 0.00000 0.00001 -0.00004 -0.00003 1.98294 A17 1.86367 -0.00001 -0.00007 -0.00004 -0.00011 1.86356 A18 1.88138 0.00000 0.00001 0.00001 0.00002 1.88140 A19 1.94467 -0.00001 -0.00004 -0.00001 -0.00005 1.94461 A20 1.99152 0.00001 -0.00002 0.00000 -0.00001 1.99151 A21 1.86107 0.00000 -0.00004 0.00002 -0.00002 1.86105 A22 1.91644 0.00000 0.00004 -0.00006 -0.00002 1.91642 A23 1.88844 0.00001 0.00002 0.00003 0.00006 1.88850 A24 1.85605 0.00000 0.00004 0.00002 0.00006 1.85611 A25 1.95005 0.00000 -0.00003 0.00008 0.00005 1.95010 A26 1.91385 0.00000 0.00004 -0.00004 0.00000 1.91385 A27 1.91689 -0.00001 0.00002 -0.00006 -0.00004 1.91685 A28 1.92294 0.00000 0.00001 0.00001 0.00002 1.92296 A29 1.90604 0.00001 0.00000 0.00005 0.00005 1.90610 A30 1.85149 0.00000 -0.00004 -0.00005 -0.00009 1.85140 A31 1.94640 0.00000 -0.00001 0.00006 0.00005 1.94645 A32 1.91710 0.00000 0.00003 -0.00003 0.00000 1.91710 A33 1.91798 0.00001 0.00007 0.00000 0.00007 1.91805 A34 1.91384 0.00000 -0.00004 0.00000 -0.00004 1.91380 A35 1.91813 0.00000 -0.00001 0.00003 0.00001 1.91815 A36 1.84786 0.00000 -0.00004 -0.00006 -0.00010 1.84777 A37 2.00618 0.00000 -0.00002 -0.00002 -0.00004 2.00614 A38 2.14906 0.00000 0.00001 -0.00001 0.00000 2.14907 A39 2.12770 0.00000 0.00001 0.00002 0.00003 2.12774 A40 2.14189 0.00000 0.00003 -0.00001 0.00002 2.14191 A41 2.01546 0.00000 -0.00001 0.00003 0.00003 2.01548 A42 2.12539 -0.00001 -0.00003 -0.00003 -0.00005 2.12534 A43 2.10840 0.00000 0.00000 -0.00002 -0.00002 2.10837 A44 2.13375 0.00000 -0.00001 0.00001 0.00000 2.13375 A45 2.04103 0.00000 0.00001 0.00001 0.00002 2.04105 A46 2.10847 0.00000 -0.00002 -0.00001 -0.00003 2.10844 A47 2.13372 0.00000 0.00000 0.00001 0.00001 2.13373 A48 2.04099 0.00000 0.00001 0.00000 0.00002 2.04100 D1 -0.58730 0.00000 -0.00007 0.00008 0.00001 -0.58729 D2 -2.72658 -0.00001 -0.00017 -0.00003 -0.00020 -2.72678 D3 1.52533 0.00000 -0.00006 0.00012 0.00006 1.52539 D4 1.54405 0.00000 -0.00002 0.00009 0.00006 1.54412 D5 -0.59523 -0.00001 -0.00012 -0.00003 -0.00015 -0.59538 D6 -2.62650 0.00000 -0.00002 0.00012 0.00011 -2.62639 D7 -2.71959 0.00000 -0.00003 0.00011 0.00008 -2.71951 D8 1.42432 -0.00001 -0.00013 -0.00001 -0.00014 1.42418 D9 -0.60695 0.00000 -0.00003 0.00014 0.00012 -0.60683 D10 -0.47102 0.00000 0.00001 0.00002 0.00003 -0.47099 D11 1.65445 0.00000 -0.00003 0.00004 0.00001 1.65446 D12 -2.60254 0.00000 -0.00002 -0.00005 -0.00007 -2.60261 D13 -2.60854 0.00000 -0.00001 0.00003 0.00001 -2.60852 D14 -0.48306 0.00000 -0.00005 0.00004 -0.00001 -0.48307 D15 1.54313 0.00000 -0.00004 -0.00005 -0.00008 1.54304 D16 1.65334 0.00000 -0.00006 0.00002 -0.00004 1.65330 D17 -2.50437 0.00000 -0.00010 0.00004 -0.00006 -2.50443 D18 -0.47818 0.00000 -0.00009 -0.00005 -0.00014 -0.47832 D19 1.09460 0.00000 0.00002 -0.00002 0.00000 1.09459 D20 -2.98602 -0.00001 0.00005 -0.00005 0.00001 -2.98602 D21 -0.94698 0.00000 0.00009 -0.00002 0.00007 -0.94691 D22 -3.05294 0.00001 0.00012 0.00008 0.00020 -3.05274 D23 -0.85037 0.00000 0.00015 0.00006 0.00021 -0.85016 D24 1.18867 0.00001 0.00019 0.00009 0.00028 1.18895 D25 -1.02957 0.00000 0.00005 -0.00004 0.00001 -1.02956 D26 1.17300 -0.00001 0.00008 -0.00006 0.00002 1.17302 D27 -3.07114 0.00000 0.00012 -0.00004 0.00008 -3.07106 D28 -0.45953 0.00000 0.00010 -0.00014 -0.00003 -0.45957 D29 1.72296 0.00000 0.00011 -0.00023 -0.00012 1.72284 D30 -2.51661 0.00000 0.00012 -0.00018 -0.00006 -2.51668 D31 -2.61698 0.00000 0.00006 -0.00014 -0.00007 -2.61705 D32 -0.43449 0.00000 0.00007 -0.00023 -0.00016 -0.43464 D33 1.60912 0.00000 0.00008 -0.00019 -0.00010 1.60902 D34 1.59450 0.00000 0.00009 -0.00010 -0.00001 1.59449 D35 -2.50619 0.00000 0.00010 -0.00019 -0.00009 -2.50629 D36 -0.46258 0.00000 0.00011 -0.00015 -0.00004 -0.46262 D37 1.23604 0.00000 -0.00005 0.00005 0.00000 1.23605 D38 -1.88229 0.00000 -0.00009 0.00014 0.00005 -1.88224 D39 -2.86635 0.00000 -0.00001 0.00008 0.00006 -2.86628 D40 0.29850 0.00000 -0.00006 0.00016 0.00011 0.29861 D41 -0.80483 -0.00001 -0.00009 0.00001 -0.00008 -0.80491 D42 2.36002 -0.00001 -0.00013 0.00010 -0.00003 2.35999 D43 -0.59553 0.00000 -0.00015 0.00023 0.00008 -0.59545 D44 -2.73274 0.00000 -0.00017 0.00019 0.00002 -2.73272 D45 1.52237 0.00000 -0.00016 0.00031 0.00015 1.52252 D46 -2.81934 0.00000 -0.00013 0.00028 0.00015 -2.81918 D47 1.32663 0.00000 -0.00015 0.00024 0.00009 1.32673 D48 -0.70144 0.00000 -0.00013 0.00036 0.00023 -0.70121 D49 1.44498 0.00000 -0.00021 0.00027 0.00006 1.44504 D50 -0.69224 0.00000 -0.00023 0.00023 0.00000 -0.69224 D51 -2.72031 0.00000 -0.00021 0.00035 0.00013 -2.72018 D52 0.33082 0.00000 -0.00004 0.00012 0.00008 0.33090 D53 -2.84248 0.00000 -0.00006 0.00009 0.00004 -2.84245 D54 2.52821 0.00000 -0.00008 0.00006 -0.00002 2.52819 D55 -0.64509 -0.00001 -0.00009 0.00003 -0.00006 -0.64515 D56 -1.71568 0.00000 -0.00001 0.00008 0.00007 -1.71561 D57 1.39420 0.00000 -0.00003 0.00006 0.00003 1.39423 D58 1.11084 -0.00001 0.00011 -0.00019 -0.00008 1.11076 D59 -1.01652 -0.00001 0.00011 -0.00019 -0.00008 -1.01660 D60 -3.04091 0.00000 0.00018 -0.00013 0.00005 -3.04086 D61 -3.04034 0.00000 0.00015 -0.00018 -0.00003 -3.04037 D62 1.11549 0.00000 0.00015 -0.00018 -0.00003 1.11546 D63 -0.90891 0.00000 0.00022 -0.00012 0.00010 -0.90881 D64 -1.01332 0.00000 0.00010 -0.00020 -0.00010 -1.01342 D65 -3.14068 0.00000 0.00010 -0.00020 -0.00010 -3.14078 D66 1.11811 0.00000 0.00018 -0.00014 0.00003 1.11814 D67 -0.00653 0.00000 0.00002 0.00002 0.00004 -0.00649 D68 3.13200 0.00000 0.00007 -0.00013 -0.00005 3.13195 D69 -3.12328 0.00000 -0.00003 0.00012 0.00008 -3.12320 D70 0.01525 0.00000 0.00002 -0.00003 -0.00001 0.01524 D71 -0.03877 0.00000 -0.00001 0.00008 0.00008 -0.03869 D72 3.10929 0.00000 0.00000 0.00006 0.00007 3.10935 D73 3.13650 0.00000 0.00001 0.00011 0.00012 3.13662 D74 0.00137 0.00000 0.00002 0.00009 0.00011 0.00148 D75 -0.14232 0.00000 0.00002 -0.00016 -0.00014 -0.14246 D76 3.00217 0.00000 -0.00004 -0.00002 -0.00005 3.00212 D77 2.99314 0.00000 0.00001 -0.00014 -0.00013 2.99301 D78 -0.14555 0.00000 -0.00004 0.00000 -0.00004 -0.14559 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.125068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5381 -DE/DX = 0.0 ! ! R3 R(1,8) 1.106 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1063 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5434 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.1049 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5583 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5075 -DE/DX = 0.0 ! ! R10 R(3,20) 1.1205 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5454 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,19) 1.1227 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R15 R(5,12) 1.105 -DE/DX = 0.0 ! ! R16 R(5,24) 1.108 -DE/DX = 0.0 ! ! R17 R(6,13) 1.1068 -DE/DX = 0.0 ! ! R18 R(6,23) 1.1057 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0879 -DE/DX = 0.0 ! ! R20 R(10,15) 1.3408 -DE/DX = 0.0 ! ! R21 R(11,14) 1.341 -DE/DX = 0.0 ! ! R22 R(11,16) 1.0881 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4626 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0877 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3973 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.9929 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.1056 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.3693 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.9042 -DE/DX = 0.0 ! ! A6 A(8,1,22) 105.8624 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4755 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.9055 -DE/DX = 0.0 ! ! A9 A(1,2,21) 110.0953 -DE/DX = 0.0 ! ! A10 A(3,2,9) 110.2674 -DE/DX = 0.0 ! ! A11 A(3,2,21) 108.96 -DE/DX = 0.0 ! ! A12 A(9,2,21) 105.9863 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4659 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.9918 -DE/DX = 0.0 ! ! A15 A(2,3,20) 107.9599 -DE/DX = 0.0 ! ! A16 A(4,3,10) 113.6157 -DE/DX = 0.0 ! ! A17 A(4,3,20) 106.7806 -DE/DX = 0.0 ! ! A18 A(10,3,20) 107.7952 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4211 -DE/DX = 0.0 ! ! A20 A(3,4,11) 114.1056 -DE/DX = 0.0 ! ! A21 A(3,4,19) 106.6313 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.8042 -DE/DX = 0.0 ! ! A23 A(5,4,19) 108.1998 -DE/DX = 0.0 ! ! A24 A(11,4,19) 106.3436 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.7297 -DE/DX = 0.0 ! ! A26 A(4,5,12) 109.6554 -DE/DX = 0.0 ! ! A27 A(4,5,24) 109.8298 -DE/DX = 0.0 ! ! A28 A(6,5,12) 110.1761 -DE/DX = 0.0 ! ! A29 A(6,5,24) 109.2082 -DE/DX = 0.0 ! ! A30 A(12,5,24) 106.0827 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.5204 -DE/DX = 0.0 ! ! A32 A(1,6,13) 109.8417 -DE/DX = 0.0 ! ! A33 A(1,6,23) 109.892 -DE/DX = 0.0 ! ! A34 A(5,6,13) 109.6551 -DE/DX = 0.0 ! ! A35 A(5,6,23) 109.901 -DE/DX = 0.0 ! ! A36 A(13,6,23) 105.8747 -DE/DX = 0.0 ! ! A37 A(3,10,7) 114.9455 -DE/DX = 0.0 ! ! A38 A(3,10,15) 123.1322 -DE/DX = 0.0 ! ! A39 A(7,10,15) 121.9085 -DE/DX = 0.0 ! ! A40 A(4,11,14) 122.7212 -DE/DX = 0.0 ! ! A41 A(4,11,16) 115.4772 -DE/DX = 0.0 ! ! A42 A(14,11,16) 121.7759 -DE/DX = 0.0 ! ! A43 A(11,14,15) 120.8022 -DE/DX = 0.0 ! ! A44 A(11,14,17) 122.2547 -DE/DX = 0.0 ! ! A45 A(15,14,17) 116.9422 -DE/DX = 0.0 ! ! A46 A(10,15,14) 120.8065 -DE/DX = 0.0 ! ! A47 A(10,15,18) 122.2532 -DE/DX = 0.0 ! ! A48 A(14,15,18) 116.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.6501 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -156.2218 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 87.3951 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 88.4677 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -34.104 -DE/DX = 0.0 ! ! D6 D(8,1,2,21) -150.4872 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -155.8209 -DE/DX = 0.0 ! ! D8 D(22,1,2,9) 81.6075 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) -34.7757 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -26.9875 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) 94.7933 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -149.1147 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -149.4581 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -27.6774 -DE/DX = 0.0 ! ! D15 D(8,1,6,23) 88.4147 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 94.7296 -DE/DX = 0.0 ! ! D17 D(22,1,6,13) -143.4897 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) -27.3976 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 62.7157 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -171.0865 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) -54.2578 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -174.9206 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) -48.7228 -DE/DX = 0.0 ! ! D24 D(9,2,3,20) 68.1059 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) -58.9897 -DE/DX = 0.0 ! ! D26 D(21,2,3,10) 67.208 -DE/DX = 0.0 ! ! D27 D(21,2,3,20) -175.9633 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -26.3293 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 98.7183 -DE/DX = 0.0 ! ! D30 D(2,3,4,19) -144.1914 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) -149.9419 -DE/DX = 0.0 ! ! D32 D(10,3,4,11) -24.8942 -DE/DX = 0.0 ! ! D33 D(10,3,4,19) 92.196 -DE/DX = 0.0 ! ! D34 D(20,3,4,5) 91.3581 -DE/DX = 0.0 ! ! D35 D(20,3,4,11) -143.5943 -DE/DX = 0.0 ! ! D36 D(20,3,4,19) -26.504 -DE/DX = 0.0 ! ! D37 D(2,3,10,7) 70.8202 -DE/DX = 0.0 ! ! D38 D(2,3,10,15) -107.8472 -DE/DX = 0.0 ! ! D39 D(4,3,10,7) -164.2297 -DE/DX = 0.0 ! ! D40 D(4,3,10,15) 17.103 -DE/DX = 0.0 ! ! D41 D(20,3,10,7) -46.1135 -DE/DX = 0.0 ! ! D42 D(20,3,10,15) 135.2192 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -34.1213 -DE/DX = 0.0 ! ! D44 D(3,4,5,12) -156.5747 -DE/DX = 0.0 ! ! D45 D(3,4,5,24) 87.2252 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -161.5361 -DE/DX = 0.0 ! ! D47 D(11,4,5,12) 76.0104 -DE/DX = 0.0 ! ! D48 D(11,4,5,24) -40.1897 -DE/DX = 0.0 ! ! D49 D(19,4,5,6) 82.7911 -DE/DX = 0.0 ! ! D50 D(19,4,5,12) -39.6624 -DE/DX = 0.0 ! ! D51 D(19,4,5,24) -155.8625 -DE/DX = 0.0 ! ! D52 D(3,4,11,14) 18.9548 -DE/DX = 0.0 ! ! D53 D(3,4,11,16) -162.8622 -DE/DX = 0.0 ! ! D54 D(5,4,11,14) 144.8559 -DE/DX = 0.0 ! ! D55 D(5,4,11,16) -36.9611 -DE/DX = 0.0 ! ! D56 D(19,4,11,14) -98.3013 -DE/DX = 0.0 ! ! D57 D(19,4,11,16) 79.8817 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 63.6465 -DE/DX = 0.0 ! ! D59 D(4,5,6,13) -58.2422 -DE/DX = 0.0 ! ! D60 D(4,5,6,23) -174.2315 -DE/DX = 0.0 ! ! D61 D(12,5,6,1) -174.1984 -DE/DX = 0.0 ! ! D62 D(12,5,6,13) 63.9129 -DE/DX = 0.0 ! ! D63 D(12,5,6,23) -52.0764 -DE/DX = 0.0 ! ! D64 D(24,5,6,1) -58.0592 -DE/DX = 0.0 ! ! D65 D(24,5,6,13) -179.9479 -DE/DX = 0.0 ! ! D66 D(24,5,6,23) 64.0628 -DE/DX = 0.0 ! ! D67 D(3,10,15,14) -0.3743 -DE/DX = 0.0 ! ! D68 D(3,10,15,18) 179.4504 -DE/DX = 0.0 ! ! D69 D(7,10,15,14) -178.9508 -DE/DX = 0.0 ! ! D70 D(7,10,15,18) 0.8738 -DE/DX = 0.0 ! ! D71 D(4,11,14,15) -2.2213 -DE/DX = 0.0 ! ! D72 D(4,11,14,17) 178.149 -DE/DX = 0.0 ! ! D73 D(16,11,14,15) 179.7083 -DE/DX = 0.0 ! ! D74 D(16,11,14,17) 0.0785 -DE/DX = 0.0 ! ! D75 D(11,14,15,10) -8.1545 -DE/DX = 0.0 ! ! D76 D(11,14,15,18) 172.0119 -DE/DX = 0.0 ! ! D77 D(17,14,15,10) 171.4943 -DE/DX = 0.0 ! ! D78 D(17,14,15,18) -8.3393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256194 -1.245137 0.196653 2 6 0 -2.757404 -0.960096 0.372610 3 6 0 -2.244093 0.038767 -0.686103 4 6 0 -2.943662 1.424465 -0.549245 5 6 0 -4.342698 1.289431 0.093289 6 6 0 -5.030139 -0.017962 -0.313887 7 1 0 -0.218869 -0.775822 -0.958863 8 1 0 -4.401038 -2.087981 -0.504659 9 1 0 -2.185873 -1.904100 0.317052 10 6 0 -0.740534 0.110657 -0.604466 11 6 0 -2.134186 2.451398 0.200709 12 1 0 -4.968220 2.154154 -0.193011 13 1 0 -5.121253 -0.063099 -1.415965 14 6 0 -0.810150 2.339594 0.381712 15 6 0 -0.083298 1.169128 -0.109172 16 1 0 -2.691370 3.312814 0.563341 17 1 0 -0.228720 3.099678 0.898655 18 1 0 1.002411 1.202204 -0.048978 19 1 0 -3.073111 1.823312 -1.590664 20 1 0 -2.513383 -0.361066 -1.697568 21 1 0 -2.564753 -0.545859 1.381338 22 1 0 -4.676949 -1.580380 1.163307 23 1 0 -6.064580 -0.036593 0.076122 24 1 0 -4.254499 1.326484 1.197173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535766 0.000000 3 C 2.544841 1.543402 0.000000 4 C 3.066900 2.563326 1.558296 0.000000 5 C 2.538149 2.766143 2.564324 1.545440 0.000000 6 C 1.538051 2.554255 2.811373 2.547425 1.532203 7 H 4.225573 2.872445 2.199883 3.526124 4.730567 8 H 1.105986 2.177902 3.034533 3.803053 3.430431 9 H 2.175995 1.104934 2.187337 3.521940 3.860130 10 C 3.852250 2.483738 1.507489 2.565719 3.853824 11 C 4.262311 3.472209 2.572800 1.507406 2.497845 12 H 3.494853 3.860853 3.484088 2.181326 1.104984 13 H 2.178550 3.096996 2.970038 2.775960 2.171021 14 C 4.975918 3.831427 2.913799 2.501203 3.696610 15 C 4.830658 3.452035 2.505913 2.905262 4.265906 16 H 4.833017 4.277674 3.532782 2.206210 2.653660 17 H 5.965799 4.811728 3.992788 3.503379 4.566226 18 H 5.805406 4.357693 3.507036 3.983863 5.347714 19 H 3.742935 3.420742 2.165665 1.122671 2.175449 20 H 2.721588 2.168875 1.120467 2.166081 3.045932 21 H 2.180238 1.107357 2.172309 2.784404 2.861547 22 H 1.106274 2.166704 3.458430 3.868618 3.080986 23 H 2.178386 3.446472 3.896509 3.502271 2.173364 24 H 2.759398 2.854758 3.040834 2.185834 1.108022 6 7 8 9 10 6 C 0.000000 7 H 4.913112 0.000000 8 H 2.171898 4.406654 0.000000 9 H 3.470655 2.601937 2.369805 0.000000 10 C 4.301359 1.087923 4.271213 2.645269 0.000000 11 C 3.840454 3.927848 5.122706 4.357358 2.840711 12 H 2.176357 5.632728 4.291215 4.946821 4.713651 13 H 1.106759 4.974966 2.334382 3.874156 4.458635 14 C 4.883670 3.442756 5.769190 4.461584 2.438350 15 C 5.091397 2.126777 5.422918 3.747961 1.340759 16 H 4.163345 5.014709 5.764736 5.247130 3.927257 17 H 5.851800 4.297670 6.803626 5.404304 3.384608 18 H 6.160410 2.496398 6.342730 4.466347 2.130235 19 H 2.974963 3.911697 4.270950 4.280207 3.057236 20 H 2.892465 2.445916 2.822855 2.558693 2.135507 21 H 3.038190 3.321535 3.050749 1.766656 2.775285 22 H 2.178989 5.002539 1.765190 2.650736 4.634651 23 H 1.105677 5.982473 2.704232 4.311611 5.369390 24 H 2.166208 5.035324 3.817889 3.935797 4.131838 11 12 13 14 15 11 C 0.000000 12 H 2.876650 0.000000 13 H 4.225978 2.536778 0.000000 14 C 1.341020 4.201695 5.252636 0.000000 15 C 2.438521 4.983951 5.348559 1.462625 0.000000 16 H 1.088115 2.664322 4.606384 2.125826 3.442340 17 H 2.130305 4.954655 6.268772 1.087667 2.182633 18 H 3.385421 6.047759 6.400696 2.182780 1.087880 19 H 2.117803 2.377883 2.789973 3.045950 3.400259 20 H 3.414264 3.823120 2.639899 3.810246 3.281739 21 H 3.250050 3.942753 3.820165 3.521892 3.364583 22 H 4.862866 3.983864 3.025259 5.561404 5.502783 23 H 4.653344 2.464510 1.765472 5.774832 6.104410 24 H 2.598864 1.768346 3.083941 3.681699 4.373810 16 17 18 19 20 16 H 0.000000 17 H 2.494495 0.000000 18 H 4.298096 2.452366 0.000000 19 H 2.646523 3.989534 4.401416 0.000000 20 H 4.317498 4.892526 4.185986 2.257483 0.000000 21 H 3.946456 4.356601 4.222107 3.834606 3.084875 22 H 5.314680 6.462176 6.439529 4.662807 3.788449 23 H 4.778541 6.676077 7.175837 3.896961 3.982744 24 H 2.605882 4.409107 5.404021 3.068314 3.776087 21 22 23 24 21 H 0.000000 22 H 2.362021 0.000000 23 H 3.769845 2.343239 0.000000 24 H 2.528800 2.937595 2.528068 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 -2.304781 0.866411 -0.368104 2 6 0 -0.842795 1.289307 -0.573856 3 6 0 0.069784 0.726599 0.536391 4 6 0 0.088242 -0.831540 0.524240 5 6 0 -1.213435 -1.406744 -0.078391 6 6 0 -2.427488 -0.533913 0.256104 7 1 0 1.490547 2.399983 0.680278 8 1 0 -2.824127 1.601378 0.274787 9 1 0 -0.770990 2.391426 -0.606366 10 6 0 1.437435 1.347754 0.409042 11 6 0 1.282398 -1.427646 -0.176418 12 1 0 -1.370801 -2.436209 0.290970 13 1 0 -2.532698 -0.447692 1.354472 14 6 0 2.406380 -0.734514 -0.410019 15 6 0 2.510214 0.674141 -0.030305 16 1 0 1.186241 -2.474697 -0.456471 17 1 0 3.274402 -1.180809 -0.889995 18 1 0 3.489107 1.139231 -0.124869 19 1 0 0.153886 -1.160471 1.595634 20 1 0 -0.356764 1.037357 1.524790 21 1 0 -0.477626 0.930794 -1.555874 22 1 0 -2.829592 0.892112 -1.341631 23 1 0 -3.352776 -1.024235 -0.098787 24 1 0 -1.114532 -1.487300 -1.179046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5575493 1.1306855 0.8706020 ********************************************************************** 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 -- -1.09745 -1.03362 -0.97532 -0.92985 -0.90767 Alpha occ. eigenvalues -- -0.79619 -0.77987 -0.75537 -0.67269 -0.63649 Alpha occ. eigenvalues -- -0.60178 -0.57957 -0.56970 -0.54575 -0.51755 Alpha occ. eigenvalues -- -0.49542 -0.48178 -0.47039 -0.46316 -0.45492 Alpha occ. eigenvalues -- -0.45331 -0.42301 -0.41134 -0.40456 -0.39921 Alpha occ. eigenvalues -- -0.38997 -0.32395 Alpha virt. eigenvalues -- 0.02052 0.07967 0.13978 0.14465 0.15754 Alpha virt. eigenvalues -- 0.16152 0.16650 0.16983 0.17285 0.18339 Alpha virt. eigenvalues -- 0.19023 0.20419 0.21134 0.21267 0.21859 Alpha virt. eigenvalues -- 0.22006 0.22360 0.22782 0.22941 0.23337 Alpha virt. eigenvalues -- 0.23645 0.23849 0.23989 0.24076 0.24183 Alpha virt. eigenvalues -- 0.24226 0.24886 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09745 -1.03362 -0.97532 -0.92985 -0.90767 1 1 C 1S 0.25259 -0.31667 -0.16893 0.33534 -0.18320 2 1PX 0.06458 -0.02551 -0.06393 -0.06960 -0.07951 3 1PY -0.03985 0.05311 -0.07329 -0.05284 -0.11899 4 1PZ 0.01969 -0.01984 0.01647 0.01048 0.04604 5 2 C 1S 0.29298 -0.17590 -0.33183 -0.03577 -0.31735 6 1PX 0.00609 0.09413 -0.01881 -0.15438 0.05155 7 1PY -0.06144 0.03133 -0.02557 0.00999 -0.01885 8 1PZ 0.05617 -0.00768 -0.03761 -0.06012 0.01082 9 3 C 1S 0.37135 0.04401 -0.25111 -0.34557 -0.04306 10 1PX -0.00269 0.14497 -0.02032 -0.01142 0.11386 11 1PY -0.04538 -0.00575 -0.16110 0.04185 -0.00733 12 1PZ -0.04425 0.01428 0.04748 -0.02148 0.05886 13 4 C 1S 0.36793 0.04236 0.28272 -0.32680 -0.01328 14 1PX -0.01179 0.14744 -0.00404 0.02156 -0.12732 15 1PY 0.04804 0.00993 -0.15674 -0.05184 -0.00926 16 1PZ -0.04054 -0.00708 -0.04759 -0.02398 0.02819 17 5 C 1S 0.29131 -0.21158 0.33342 -0.06077 0.28648 18 1PX 0.02749 0.07633 0.04997 -0.15349 -0.08910 19 1PY 0.07307 -0.05373 -0.02118 0.01484 -0.00688 20 1PZ 0.02622 -0.01025 0.02803 -0.03269 0.02588 21 6 C 1S 0.25946 -0.32922 0.11312 0.30034 0.24733 22 1PX 0.07091 -0.03675 0.04693 -0.06698 0.02766 23 1PY 0.02179 -0.03431 -0.10128 0.07639 -0.12334 24 1PZ -0.02357 0.03247 0.00796 -0.03787 0.01736 25 7 H 1S 0.08105 0.08855 -0.15382 -0.03526 0.14335 26 8 H 1S 0.09684 -0.12811 -0.08272 0.15426 -0.09075 27 9 H 1S 0.10840 -0.06159 -0.16726 -0.01577 -0.15048 28 10 C 1S 0.24781 0.28652 -0.33187 -0.05512 0.32374 29 1PX -0.04000 0.08441 0.02903 0.18307 0.14599 30 1PY -0.07705 -0.09088 -0.00267 -0.01655 -0.01049 31 1PZ -0.01932 -0.03666 0.01369 -0.05050 -0.01902 32 11 C 1S 0.25210 0.27420 0.34411 0.04842 -0.32270 33 1PX -0.02979 0.09871 -0.03211 0.19589 -0.09601 34 1PY 0.07716 0.09087 -0.00466 0.02308 -0.00870 35 1PZ 0.02761 -0.00190 0.01583 -0.07232 0.02877 36 12 H 1S 0.10699 -0.07919 0.16484 -0.02880 0.14429 37 13 H 1S 0.10994 -0.13473 0.04903 0.11977 0.11395 38 14 C 1S 0.19885 0.37925 0.15502 0.35244 -0.21592 39 1PX -0.07794 -0.07400 -0.07889 0.03149 0.09338 40 1PY 0.02274 0.04949 -0.10980 0.04182 0.17610 41 1PZ 0.03331 0.04515 0.00339 0.00115 0.01367 42 15 C 1S 0.19824 0.38340 -0.16040 0.28494 0.29944 43 1PX -0.08326 -0.08606 0.06757 0.04688 -0.05709 44 1PY -0.02392 -0.04943 -0.10593 -0.08498 0.15728 45 1PZ 0.01241 0.01013 -0.03748 -0.03762 0.06054 46 16 H 1S 0.08499 0.08074 0.16394 0.01103 -0.14030 47 17 H 1S 0.05467 0.12906 0.06213 0.16571 -0.09967 48 18 H 1S 0.05433 0.13086 -0.06466 0.13577 0.14187 49 19 H 1S 0.14309 0.01778 0.12591 -0.14865 0.00706 50 20 H 1S 0.14860 -0.00564 -0.10930 -0.15217 -0.01448 51 21 H 1S 0.12665 -0.06502 -0.12853 -0.01541 -0.13379 52 22 H 1S 0.09490 -0.13059 -0.07013 0.16457 -0.08562 53 23 H 1S 0.09223 -0.13423 0.05357 0.15504 0.12592 54 24 H 1S 0.12513 -0.08612 0.13898 -0.01594 0.10568 6 7 8 9 10 O O O O O Eigenvalues -- -0.79619 -0.77987 -0.75537 -0.67269 -0.63649 1 1 C 1S -0.08541 0.34298 -0.03447 -0.24733 -0.03583 2 1PX 0.17677 -0.09882 -0.01624 0.12799 0.04136 3 1PY 0.12284 0.09743 -0.00413 -0.11878 0.11287 4 1PZ -0.11924 -0.05621 -0.03307 0.04924 0.15205 5 2 C 1S 0.33959 -0.11072 0.05456 0.25073 0.04791 6 1PX -0.01308 -0.20186 0.04252 0.13369 -0.04635 7 1PY 0.05148 -0.00081 0.08462 0.03517 0.15615 8 1PZ -0.12772 -0.07132 -0.06220 -0.14156 0.12907 9 3 C 1S -0.22611 -0.23442 -0.12736 -0.14130 -0.02984 10 1PX -0.10692 0.06490 0.14041 -0.05653 -0.17828 11 1PY 0.03501 -0.13652 0.22682 -0.07834 0.13661 12 1PZ -0.15986 0.02660 -0.07556 -0.18885 0.16323 13 4 C 1S -0.03925 0.27688 -0.24530 0.10164 0.04807 14 1PX -0.14171 0.10535 0.08986 0.14361 -0.10568 15 1PY -0.14067 -0.14051 -0.16153 -0.03424 -0.17539 16 1PZ -0.10465 0.01442 -0.13775 0.00037 0.19057 17 5 C 1S 0.33491 -0.12319 0.09306 -0.24154 -0.05062 18 1PX 0.08568 0.19248 -0.07927 -0.05762 0.05810 19 1PY -0.10060 -0.00522 -0.10495 0.12703 -0.04678 20 1PZ -0.07103 0.01534 -0.09343 0.11572 0.22154 21 6 C 1S -0.28271 -0.18053 0.05553 0.26792 0.01766 22 1PX 0.15611 -0.03386 -0.04124 -0.12702 -0.00125 23 1PY -0.11240 0.17904 -0.07352 -0.06401 0.01587 24 1PZ -0.06476 -0.05090 -0.03683 0.15379 0.21286 25 7 H 1S -0.03806 0.04196 0.25120 -0.10419 0.19137 26 8 H 1S -0.07979 0.20028 -0.02307 -0.18422 0.07846 27 9 H 1S 0.18491 -0.05586 0.08194 0.14485 0.12375 28 10 C 1S -0.09143 0.09228 0.33509 -0.10716 0.00438 29 1PX 0.15506 0.20708 -0.03456 0.14232 0.06568 30 1PY 0.01928 -0.00248 0.16338 -0.06572 0.27588 31 1PZ -0.08179 -0.02175 0.02539 -0.10649 0.08548 32 11 C 1S -0.10388 0.10583 0.31557 0.12148 0.04783 33 1PX -0.05267 -0.24374 0.03172 -0.12778 0.00243 34 1PY -0.03260 -0.03320 -0.15585 0.01404 -0.27287 35 1PZ -0.02448 0.11544 -0.08052 0.08077 -0.00915 36 12 H 1S 0.18493 -0.06578 0.09034 -0.15754 0.04950 37 13 H 1S -0.18113 -0.10016 -0.00084 0.22052 0.15105 38 14 C 1S 0.01820 -0.28687 -0.12953 -0.15602 0.01667 39 1PX 0.09611 -0.07931 -0.19449 -0.11545 0.21916 40 1PY 0.10915 0.06348 -0.24317 0.07452 -0.13873 41 1PZ -0.01856 0.06130 -0.01144 0.07190 -0.08292 42 15 C 1S 0.20679 0.12310 -0.20557 0.10982 0.05187 43 1PX 0.09102 -0.04609 -0.18186 0.00433 0.27811 44 1PY 0.01417 0.17672 0.19955 0.07208 0.15070 45 1PZ -0.03963 0.07573 0.09041 0.00421 -0.00968 46 16 H 1S -0.01856 0.06293 0.24632 0.03994 0.19254 47 17 H 1S 0.03210 -0.19746 -0.09094 -0.16994 0.18157 48 18 H 1S 0.14642 0.07034 -0.14628 0.07217 0.22866 49 19 H 1S -0.05713 0.15512 -0.15534 0.05630 0.17589 50 20 H 1S -0.15584 -0.12439 -0.09169 -0.16655 0.15884 51 21 H 1S 0.20874 -0.04976 0.05115 0.20938 -0.09876 52 22 H 1S -0.02458 0.21191 0.00743 -0.18113 -0.11547 53 23 H 1S -0.16264 -0.10152 0.07234 0.17767 -0.04015 54 24 H 1S 0.20212 -0.05254 0.10161 -0.18718 -0.16012 11 12 13 14 15 O O O O O Eigenvalues -- -0.60178 -0.57957 -0.56970 -0.54575 -0.51755 1 1 C 1S -0.01358 0.00190 -0.03005 -0.01078 -0.01850 2 1PX -0.10567 0.12325 -0.18858 0.16520 0.11391 3 1PY 0.19223 -0.18692 -0.15019 -0.00484 -0.05867 4 1PZ -0.08717 -0.13311 -0.28680 -0.27413 0.09179 5 2 C 1S 0.05450 0.01212 -0.01880 0.03700 0.01347 6 1PX -0.02903 -0.04494 0.16171 -0.19867 -0.09247 7 1PY 0.27914 -0.19100 -0.00767 -0.01257 0.11413 8 1PZ -0.17993 -0.20539 -0.18081 -0.07981 0.11954 9 3 C 1S -0.15116 -0.15226 0.08631 0.04176 -0.09398 10 1PX 0.21373 0.02667 0.12105 -0.11377 -0.11796 11 1PY 0.04796 -0.18090 0.03468 -0.08928 0.08387 12 1PZ 0.05570 -0.08153 0.01664 0.31032 0.09626 13 4 C 1S 0.10027 0.15622 0.07366 -0.08894 0.04561 14 1PX 0.06307 -0.17154 0.15125 0.04918 0.17917 15 1PY -0.13762 0.06816 -0.03148 0.13031 -0.07193 16 1PZ 0.25490 0.08798 0.02644 0.30941 -0.08486 17 5 C 1S 0.02361 -0.03111 -0.08573 0.00225 0.00886 18 1PX -0.05124 0.05396 0.00095 -0.29870 -0.03550 19 1PY -0.21286 0.28813 -0.05705 -0.04130 0.10544 20 1PZ 0.19351 0.08850 -0.16852 0.02627 -0.19780 21 6 C 1S -0.00738 0.03219 0.02997 -0.01286 0.04022 22 1PX -0.12551 0.17185 -0.28098 0.08331 0.03614 23 1PY -0.16049 0.06963 -0.08278 -0.22065 0.02075 24 1PZ 0.11299 -0.06414 -0.26974 -0.17326 -0.12826 25 7 H 1S 0.05196 0.25290 0.05591 -0.08894 0.29245 26 8 H 1S 0.08006 -0.17856 -0.13833 -0.17485 -0.03765 27 9 H 1S 0.21532 -0.11613 -0.00152 -0.00193 0.09140 28 10 C 1S 0.09297 0.17044 -0.02865 -0.07691 -0.03682 29 1PX -0.10901 0.09401 -0.19476 0.19339 -0.02817 30 1PY -0.00623 0.24125 0.09647 -0.09719 0.39325 31 1PZ 0.04413 0.03259 0.06764 0.07758 0.16480 32 11 C 1S -0.15371 -0.11880 -0.00078 0.06593 0.05111 33 1PX 0.05784 0.13851 -0.19222 0.24648 -0.01753 34 1PY 0.20448 0.06650 -0.13608 -0.05346 0.38886 35 1PZ 0.14202 -0.03592 0.06678 0.02051 0.16178 36 12 H 1S 0.19135 -0.18455 -0.04248 0.06658 -0.11735 37 13 H 1S 0.07302 -0.03751 -0.15483 -0.13836 -0.07258 38 14 C 1S 0.13441 0.13267 -0.01612 -0.07036 0.04999 39 1PX 0.02641 0.12031 0.26739 -0.18858 -0.19493 40 1PY 0.05854 -0.22882 0.03870 -0.13842 0.09353 41 1PZ 0.05197 -0.12494 -0.07061 0.13712 0.15929 42 15 C 1S -0.12481 -0.16399 0.01227 0.06446 -0.03540 43 1PX -0.17266 -0.08524 0.29075 0.01655 0.23746 44 1PY -0.19190 0.11228 -0.02589 0.13673 -0.09818 45 1PZ 0.00757 0.03658 -0.08214 0.14984 -0.02662 46 16 H 1S -0.23494 -0.11580 0.09301 0.05041 -0.27721 47 17 H 1S 0.05060 0.23405 0.15171 -0.14895 -0.16331 48 18 H 1S -0.22105 -0.10715 0.18678 0.07468 0.10640 49 19 H 1S 0.24053 0.10949 0.06641 0.14395 -0.01566 50 20 H 1S -0.08084 -0.16335 0.02019 0.22299 0.06482 51 21 H 1S 0.05992 0.15561 0.13834 0.02126 -0.11297 52 22 H 1S 0.08193 0.03693 0.22161 0.11055 -0.10941 53 23 H 1S 0.09095 -0.09054 0.26483 0.05438 0.02154 54 24 H 1S -0.11052 -0.07965 0.08196 -0.03114 0.12691 16 17 18 19 20 O O O O O Eigenvalues -- -0.49542 -0.48178 -0.47039 -0.46316 -0.45492 1 1 C 1S -0.04902 0.06077 -0.04444 0.02772 -0.05041 2 1PX -0.26566 -0.04719 -0.03771 0.25365 -0.16814 3 1PY 0.24131 -0.03709 0.22901 0.11068 -0.20685 4 1PZ 0.00708 -0.19462 -0.16392 0.19925 0.03170 5 2 C 1S -0.01737 -0.03249 -0.07846 0.04356 -0.00525 6 1PX 0.16763 0.09156 -0.15274 -0.20077 0.16175 7 1PY 0.05226 -0.33452 0.24727 -0.25950 0.02733 8 1PZ -0.01260 -0.10888 -0.25199 -0.18579 -0.31613 9 3 C 1S 0.07441 0.06150 -0.00257 0.00591 -0.03443 10 1PX -0.11592 0.02859 0.24425 0.15344 -0.10369 11 1PY -0.25340 0.08849 -0.13241 -0.15899 0.06576 12 1PZ -0.10213 -0.09999 0.23181 0.04840 0.30785 13 4 C 1S 0.08248 -0.08319 0.00774 -0.03485 -0.04986 14 1PX -0.06590 -0.01987 -0.04391 0.31979 -0.20119 15 1PY 0.27549 -0.03784 0.15758 0.13235 -0.08794 16 1PZ -0.10342 -0.06756 -0.23591 0.03666 0.04672 17 5 C 1S 0.01883 0.01556 0.04928 -0.04108 0.01051 18 1PX 0.07510 -0.03360 -0.04514 -0.11829 0.33825 19 1PY -0.10572 -0.18105 0.33225 -0.27435 -0.06308 20 1PZ -0.03488 0.34322 -0.01895 -0.26581 -0.19415 21 6 C 1S -0.06789 -0.04193 0.03356 -0.01718 -0.01520 22 1PX -0.24350 0.11619 0.21978 -0.04737 -0.15856 23 1PY -0.15019 0.02943 -0.19447 0.06714 0.33028 24 1PZ 0.08604 0.20902 0.24890 0.22133 0.16081 25 7 H 1S 0.02558 0.10413 0.00582 0.00997 -0.00661 26 8 H 1S 0.19134 -0.05653 0.03768 0.07259 -0.05480 27 9 H 1S 0.04179 -0.26393 0.14816 -0.18618 0.03435 28 10 C 1S -0.06508 -0.02357 0.01195 0.03690 -0.03938 29 1PX 0.15393 -0.19800 -0.13034 -0.01697 0.12371 30 1PY 0.10016 0.16019 -0.04052 -0.04412 -0.01632 31 1PZ -0.07744 0.04607 0.14858 0.13957 0.11274 32 11 C 1S -0.01524 0.06741 0.04766 -0.00850 -0.04172 33 1PX 0.16947 0.05481 -0.10455 -0.08091 0.14676 34 1PY 0.23985 0.08813 -0.04444 0.01649 -0.01429 35 1PZ -0.11956 -0.00910 -0.10004 0.14443 -0.06709 36 12 H 1S 0.06461 0.22969 -0.21717 0.12469 -0.03683 37 13 H 1S 0.03711 0.12518 0.17984 0.16924 0.15826 38 14 C 1S -0.00839 -0.01688 -0.03369 -0.01877 0.02942 39 1PX -0.16017 -0.19576 0.01531 0.18933 -0.12181 40 1PY -0.28413 0.10178 0.07306 -0.10971 0.03030 41 1PZ -0.11268 0.10364 -0.03522 0.01623 0.09591 42 15 C 1S -0.03088 0.01964 0.00568 -0.04860 0.03384 43 1PX 0.12051 0.23936 0.12982 0.09321 -0.06003 44 1PY 0.33128 -0.07661 -0.07117 0.04524 -0.07263 45 1PZ 0.00109 -0.09807 0.01093 0.12519 0.10864 46 16 H 1S -0.17212 -0.02785 0.08394 -0.03323 -0.00512 47 17 H 1S 0.02369 -0.19717 -0.02014 0.14117 -0.10759 48 18 H 1S 0.16991 0.16033 0.07281 0.04630 -0.05848 49 19 H 1S -0.09426 -0.08428 -0.20756 -0.00246 0.02773 50 20 H 1S -0.04675 -0.02256 0.05766 -0.03629 0.24987 51 21 H 1S 0.03155 0.15000 0.03186 0.16293 0.25281 52 22 H 1S 0.06961 0.17977 0.10502 -0.21194 0.01375 53 23 H 1S 0.14933 -0.15854 -0.12082 -0.05924 -0.06009 54 24 H 1S 0.04359 -0.23079 0.02403 0.18951 0.18991 21 22 23 24 25 O O O O O Eigenvalues -- -0.45331 -0.42301 -0.41134 -0.40456 -0.39921 1 1 C 1S 0.02189 -0.03381 -0.01828 -0.03360 -0.01168 2 1PX -0.23828 -0.11088 -0.06262 -0.15767 -0.24806 3 1PY -0.11591 0.29126 0.08193 0.10503 -0.10876 4 1PZ 0.25607 0.17584 -0.04671 -0.28129 0.11278 5 2 C 1S -0.03839 0.00334 0.03325 -0.01273 -0.01859 6 1PX 0.26419 0.11108 0.08888 0.17804 0.23904 7 1PY 0.15324 -0.20328 -0.06646 -0.08953 0.06518 8 1PZ -0.10878 -0.09048 0.11542 0.17382 -0.13847 9 3 C 1S -0.00446 -0.02190 0.02198 0.01263 0.00617 10 1PX 0.23877 -0.12826 -0.04606 -0.21291 -0.23798 11 1PY 0.03086 -0.12450 0.06310 0.18600 -0.10832 12 1PZ -0.13427 -0.07321 -0.14625 -0.10834 0.15754 13 4 C 1S -0.02629 -0.01037 0.00591 -0.03637 -0.01456 14 1PX 0.04207 -0.10685 -0.10749 0.19214 0.24507 15 1PY 0.02285 0.12198 -0.07411 -0.14312 0.09146 16 1PZ 0.24437 0.19169 -0.18431 0.13682 -0.18707 17 5 C 1S 0.06789 -0.00402 0.03708 -0.00861 0.00071 18 1PX -0.19142 -0.10422 0.12494 -0.13334 -0.26919 19 1PY 0.10538 0.12694 0.11120 0.11113 -0.08221 20 1PZ -0.05560 -0.09913 0.09991 -0.28142 0.17745 21 6 C 1S 0.02596 -0.04147 -0.01273 -0.01623 0.02292 22 1PX 0.31442 -0.04072 -0.06192 0.16210 0.22819 23 1PY 0.17134 -0.23351 -0.10441 -0.10550 0.04858 24 1PZ -0.11942 -0.06136 -0.00893 0.31871 -0.12506 25 7 H 1S -0.10943 0.20056 -0.03216 -0.02949 0.07147 26 8 H 1S 0.15830 0.27068 0.03602 -0.03396 0.09012 27 9 H 1S 0.11599 -0.15001 -0.03853 -0.07942 0.06591 28 10 C 1S -0.01608 -0.00069 0.01712 -0.02836 -0.05487 29 1PX -0.18494 0.03948 0.08795 0.09815 0.28191 30 1PY -0.11487 0.23589 -0.13479 0.03488 0.09725 31 1PZ -0.01590 0.01963 0.31704 -0.18811 0.03537 32 11 C 1S 0.00471 -0.00852 -0.01021 0.00952 0.05939 33 1PX 0.19868 0.08067 0.10532 -0.03682 -0.25719 34 1PY -0.03539 -0.25158 -0.06641 0.03044 0.04960 35 1PZ 0.09274 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0.02037 0.23809 -0.05362 52 22 H 1S 0.27571 -0.10901 -0.03629 0.29049 0.13933 53 23 H 1S -0.16270 0.17728 -0.08639 0.07733 -0.43445 54 24 H 1S -0.06492 0.01161 -0.01801 0.33389 0.18371 51 52 53 54 V V V V Eigenvalues -- 0.24076 0.24183 0.24226 0.24886 1 1 C 1S -0.26360 0.08482 -0.35779 -0.00110 2 1PX 0.13340 -0.01635 0.13390 0.09970 3 1PY -0.08569 0.02337 -0.14409 0.01331 4 1PZ 0.07115 0.02195 0.04914 -0.12372 5 2 C 1S -0.07727 -0.08487 0.24354 -0.44231 6 1PX -0.10735 0.01052 -0.02513 -0.10069 7 1PY -0.02213 -0.05759 0.06694 -0.06918 8 1PZ -0.01203 -0.03378 -0.10971 0.27307 9 3 C 1S 0.17511 0.02975 -0.02256 -0.05383 10 1PX 0.01217 -0.13403 -0.01055 -0.01359 11 1PY 0.07819 0.09935 -0.00440 0.02187 12 1PZ 0.03153 0.08634 0.03336 -0.16165 13 4 C 1S 0.08369 0.11511 -0.03159 0.02179 14 1PX -0.02537 0.11350 0.06387 0.03639 15 1PY -0.09105 0.01065 0.05625 0.04014 16 1PZ 0.03911 -0.02633 0.01181 0.10873 17 5 C 1S -0.04543 0.07441 0.36659 0.25146 18 1PX -0.04888 -0.04904 -0.02058 0.01696 19 1PY 0.00644 -0.02821 -0.15439 -0.10092 20 1PZ -0.00087 0.01724 -0.12218 -0.14552 21 6 C 1S -0.02927 -0.15590 -0.00273 0.11066 22 1PX 0.00696 0.04426 -0.05606 -0.08904 23 1PY 0.05200 0.02934 0.12444 0.04485 24 1PZ -0.05605 -0.05467 0.03388 0.09999 25 7 H 1S -0.17140 0.07450 0.06358 -0.02062 26 8 H 1S 0.21787 -0.08530 0.32134 0.07741 27 9 H 1S 0.07038 0.10442 -0.21013 0.31234 28 10 C 1S 0.09312 0.18583 -0.01625 -0.00455 29 1PX 0.20763 0.15438 -0.03795 -0.02049 30 1PY 0.13082 -0.23649 -0.05297 0.00778 31 1PZ -0.01294 -0.10108 -0.01707 0.03413 32 11 C 1S 0.17290 -0.08151 -0.06735 0.01345 33 1PX 0.21971 0.00074 -0.07981 -0.02838 34 1PY 0.06295 -0.25181 -0.03129 -0.01766 35 1PZ -0.07668 -0.07879 0.01033 -0.00790 36 12 H 1S 0.03117 -0.07639 -0.29708 -0.16757 37 13 H 1S 0.05832 0.14771 -0.04131 -0.14966 38 14 C 1S -0.28485 -0.04868 0.08873 0.02422 39 1PX 0.09460 -0.36492 -0.05681 0.01181 40 1PY 0.14812 0.18622 -0.03736 -0.01385 41 1PZ 0.01481 0.19390 0.01125 -0.00054 42 15 C 1S -0.24878 -0.18175 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54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 21 H 1S 0.85750 52 22 H 1S 0.00000 0.87350 53 23 H 1S 0.00000 0.00000 0.87614 54 24 H 1S 0.00000 0.00000 0.00000 0.85862 Gross orbital populations: 1 1 1 C 1S 1.08694 2 1PX 1.02105 3 1PY 1.02644 4 1PZ 1.11976 5 2 C 1S 1.09025 6 1PX 0.98783 7 1PY 1.10507 8 1PZ 1.08585 9 3 C 1S 1.08901 10 1PX 0.95988 11 1PY 0.96969 12 1PZ 1.05076 13 4 C 1S 1.09041 14 1PX 0.94859 15 1PY 0.97996 16 1PZ 1.06306 17 5 C 1S 1.09066 18 1PX 0.98779 19 1PY 1.06410 20 1PZ 1.13083 21 6 C 1S 1.08549 22 1PX 1.04568 23 1PY 1.00374 24 1PZ 1.11338 25 7 H 1S 0.86250 26 8 H 1S 0.87545 27 9 H 1S 0.87317 28 10 C 1S 1.12038 29 1PX 0.99155 30 1PY 1.05986 31 1PZ 1.00062 32 11 C 1S 1.12057 33 1PX 0.98372 34 1PY 1.05556 35 1PZ 0.99696 36 12 H 1S 0.87485 37 13 H 1S 0.87161 38 14 C 1S 1.10349 39 1PX 1.03706 40 1PY 0.99341 41 1PZ 1.03543 42 15 C 1S 1.10358 43 1PX 1.04627 44 1PY 0.99365 45 1PZ 1.01076 46 16 H 1S 0.86267 47 17 H 1S 0.85869 48 18 H 1S 0.86007 49 19 H 1S 0.87221 50 20 H 1S 0.87390 51 21 H 1S 0.85750 52 22 H 1S 0.87350 53 23 H 1S 0.87614 54 24 H 1S 0.85862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254193 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269005 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.082034 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.273392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248291 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 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0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873172 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172408 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156811 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874850 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 0.871607 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.169387 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.154269 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862666 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858687 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860070 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 0.872206 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873897 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857498 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873501 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876135 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858623 Mulliken charges: 1 1 C -0.254193 2 C -0.269005 3 C -0.069343 4 C -0.082034 5 C -0.273392 6 C -0.248291 7 H 0.137495 8 H 0.124550 9 H 0.126828 10 C -0.172408 11 C -0.156811 12 H 0.125150 13 H 0.128393 14 C -0.169387 15 C -0.154269 16 H 0.137334 17 H 0.141313 18 H 0.139930 19 H 0.127794 20 H 0.126103 21 H 0.142502 22 H 0.126499 23 H 0.123865 24 H 0.141377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003144 2 C 0.000324 3 C 0.056760 4 C 0.045760 5 C -0.006865 6 C 0.003967 10 C -0.034913 11 C -0.019477 14 C -0.028073 15 C -0.014340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7438 Y= -0.0355 Z= 0.0891 Tot= 0.7499 N-N= 3.061488055346D+02 E-N=-5.442071451901D+02 KE=-3.492242449117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097445 -1.150658 2 O -1.033616 -1.070717 3 O -0.975316 -1.022753 4 O -0.929850 -0.971643 5 O -0.907672 -0.942765 6 O -0.796187 -0.841484 7 O -0.779874 -0.808581 8 O -0.755372 -0.781585 9 O -0.672689 -0.727363 10 O -0.636494 -0.659560 11 O -0.601778 -0.635636 12 O -0.579569 -0.614997 13 O -0.569703 -0.583997 14 O -0.545749 -0.555340 15 O -0.517553 -0.538246 16 O -0.495422 -0.500624 17 O -0.481783 -0.521994 18 O -0.470393 -0.493054 19 O -0.463161 -0.491342 20 O -0.454918 -0.482952 21 O -0.453312 -0.479093 22 O -0.423006 -0.460791 23 O -0.411338 -0.437632 24 O -0.404562 -0.447699 25 O -0.399206 -0.430760 26 O -0.389967 -0.439406 27 O -0.323954 -0.370543 28 V 0.020523 -0.293194 29 V 0.079672 -0.251514 30 V 0.139785 -0.215087 31 V 0.144651 -0.219782 32 V 0.157537 -0.210568 33 V 0.161523 -0.212661 34 V 0.166500 -0.216614 35 V 0.169832 -0.213970 36 V 0.172853 -0.218169 37 V 0.183386 -0.219611 38 V 0.190234 -0.204692 39 V 0.204191 -0.263872 40 V 0.211341 -0.234854 41 V 0.212665 -0.232991 42 V 0.218589 -0.255854 43 V 0.220063 -0.252927 44 V 0.223600 -0.238299 45 V 0.227821 -0.249996 46 V 0.229408 -0.244854 47 V 0.233374 -0.247083 48 V 0.236451 -0.230372 49 V 0.238489 -0.248565 50 V 0.239891 -0.259065 51 V 0.240764 -0.224509 52 V 0.241833 -0.197425 53 V 0.242263 -0.261492 54 V 0.248855 -0.257066 Total kinetic energy from orbitals=-3.492242449117D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C10H14|JHT114|06-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-4.2561936209,-1.2451366704,0.1966 5308|C,-2.7574042489,-0.9600955829,0.3726096056|C,-2.2440928609,0.0387 673717,-0.6861030343|C,-2.943662223,1.4244653926,-0.549245069|C,-4.342 6983206,1.2894314411,0.0932890851|C,-5.030139136,-0.0179618971,-0.3138 874493|H,-0.2188687447,-0.7758215443,-0.9588627917|H,-4.4010380209,-2. 0879810083,-0.5046587269|H,-2.1858731233,-1.9040996679,0.3170519463|C, -0.7405338531,0.1106572671,-0.6044661433|C,-2.1341864368,2.4513977419, 0.2007089483|H,-4.9682200341,2.1541536782,-0.1930114161|H,-5.121252946 ,-0.0630986156,-1.4159653616|C,-0.8101500074,2.3395937757,0.3817119459 |C,-0.0832981259,1.1691275102,-0.109171897|H,-2.6913697832,3.312814192 6,0.5633412477|H,-0.2287203085,3.0996780791,0.8986550605|H,1.002411466 3,1.2022040388,-0.048977657|H,-3.0731114205,1.8233120181,-1.59066448|H ,-2.5133834773,-0.3610659186,-1.6975680421|H,-2.5647528193,-0.54585942 62,1.3813382632|H,-4.6769488156,-1.5803796253,1.1633065401|H,-6.064579 6657,-0.036592914,0.0761220413|H,-4.2544986636,1.3264837934,1.19717301 45||Version=EM64W-G09RevD.01|State=1-A|HF=0.0141312|RMSD=7.326e-009|RM SF=1.980e-005|Dipole=-0.2672939,-0.119992,-0.0347634|PG=C01 [X(C10H14) ]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:16:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\6pi_pdt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2561936209,-1.2451366704,0.19665308 C,0,-2.7574042489,-0.9600955829,0.3726096056 C,0,-2.2440928609,0.0387673717,-0.6861030343 C,0,-2.943662223,1.4244653926,-0.549245069 C,0,-4.3426983206,1.2894314411,0.0932890851 C,0,-5.030139136,-0.0179618971,-0.3138874493 H,0,-0.2188687447,-0.7758215443,-0.9588627917 H,0,-4.4010380209,-2.0879810083,-0.5046587269 H,0,-2.1858731233,-1.9040996679,0.3170519463 C,0,-0.7405338531,0.1106572671,-0.6044661433 C,0,-2.1341864368,2.4513977419,0.2007089483 H,0,-4.9682200341,2.1541536782,-0.1930114161 H,0,-5.121252946,-0.0630986156,-1.4159653616 C,0,-0.8101500074,2.3395937757,0.3817119459 C,0,-0.0832981259,1.1691275102,-0.109171897 H,0,-2.6913697832,3.3128141926,0.5633412477 H,0,-0.2287203085,3.0996780791,0.8986550605 H,0,1.0024114663,1.2022040388,-0.048977657 H,0,-3.0731114205,1.8233120181,-1.59066448 H,0,-2.5133834773,-0.3610659186,-1.6975680421 H,0,-2.5647528193,-0.5458594262,1.3813382632 H,0,-4.6769488156,-1.5803796253,1.1633065401 H,0,-6.0645796657,-0.036592914,0.0761220413 H,0,-4.2544986636,1.3264837934,1.1971730145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5381 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.106 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1063 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5434 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1049 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1074 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5583 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5075 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.1205 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5454 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.1227 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5322 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.105 calculate D2E/DX2 analytically ! ! R16 R(5,24) 1.108 calculate D2E/DX2 analytically ! ! R17 R(6,13) 1.1068 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0879 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.3408 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.341 calculate D2E/DX2 analytically ! ! R22 R(11,16) 1.0881 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4626 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3973 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.9929 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.1056 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 109.3693 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.9042 calculate D2E/DX2 analytically ! ! A6 A(8,1,22) 105.8624 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4755 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.9055 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 110.0953 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 110.2674 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 108.96 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 105.9863 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4659 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 108.9918 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 107.9599 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 113.6157 calculate D2E/DX2 analytically ! ! A17 A(4,3,20) 106.7806 calculate D2E/DX2 analytically ! ! A18 A(10,3,20) 107.7952 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4211 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 114.1056 calculate D2E/DX2 analytically ! ! A21 A(3,4,19) 106.6313 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 109.8042 calculate D2E/DX2 analytically ! ! A23 A(5,4,19) 108.1998 calculate D2E/DX2 analytically ! ! A24 A(11,4,19) 106.3436 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.7297 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 109.6554 calculate D2E/DX2 analytically ! ! A27 A(4,5,24) 109.8298 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 110.1761 calculate D2E/DX2 analytically ! ! A29 A(6,5,24) 109.2082 calculate D2E/DX2 analytically ! ! A30 A(12,5,24) 106.0827 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.5204 calculate D2E/DX2 analytically ! ! A32 A(1,6,13) 109.8417 calculate D2E/DX2 analytically ! ! A33 A(1,6,23) 109.892 calculate D2E/DX2 analytically ! ! A34 A(5,6,13) 109.6551 calculate D2E/DX2 analytically ! ! A35 A(5,6,23) 109.901 calculate D2E/DX2 analytically ! ! A36 A(13,6,23) 105.8747 calculate D2E/DX2 analytically ! ! A37 A(3,10,7) 114.9455 calculate D2E/DX2 analytically ! ! A38 A(3,10,15) 123.1322 calculate D2E/DX2 analytically ! ! A39 A(7,10,15) 121.9085 calculate D2E/DX2 analytically ! ! A40 A(4,11,14) 122.7212 calculate D2E/DX2 analytically ! ! A41 A(4,11,16) 115.4772 calculate D2E/DX2 analytically ! ! A42 A(14,11,16) 121.7759 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 120.8022 calculate D2E/DX2 analytically ! ! A44 A(11,14,17) 122.2547 calculate D2E/DX2 analytically ! ! A45 A(15,14,17) 116.9422 calculate D2E/DX2 analytically ! ! A46 A(10,15,14) 120.8065 calculate D2E/DX2 analytically ! ! A47 A(10,15,18) 122.2532 calculate D2E/DX2 analytically ! ! A48 A(14,15,18) 116.94 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.6501 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -156.2218 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 87.3951 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 88.4677 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -34.104 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,21) -150.4872 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -155.8209 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,9) 81.6075 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,21) -34.7757 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -26.9875 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) 94.7933 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -149.1147 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -149.4581 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) -27.6774 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,23) 88.4147 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 94.7296 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,13) -143.4897 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) -27.3976 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 62.7157 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -171.0865 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,20) -54.2578 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -174.9206 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,10) -48.7228 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,20) 68.1059 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) -58.9897 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,10) 67.208 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,20) -175.9633 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -26.3293 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 98.7183 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,19) -144.1914 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,5) -149.9419 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,11) -24.8942 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,19) 92.196 calculate D2E/DX2 analytically ! ! D34 D(20,3,4,5) 91.3581 calculate D2E/DX2 analytically ! ! D35 D(20,3,4,11) -143.5943 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,19) -26.504 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,7) 70.8202 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,15) -107.8472 calculate D2E/DX2 analytically ! ! D39 D(4,3,10,7) -164.2297 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,15) 17.103 calculate D2E/DX2 analytically ! ! D41 D(20,3,10,7) -46.1135 calculate D2E/DX2 analytically ! ! D42 D(20,3,10,15) 135.2192 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -34.1213 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,12) -156.5747 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,24) 87.2252 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) -161.5361 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,12) 76.0104 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,24) -40.1897 calculate D2E/DX2 analytically ! ! D49 D(19,4,5,6) 82.7911 calculate D2E/DX2 analytically ! ! D50 D(19,4,5,12) -39.6624 calculate D2E/DX2 analytically ! ! D51 D(19,4,5,24) -155.8625 calculate D2E/DX2 analytically ! ! D52 D(3,4,11,14) 18.9548 calculate D2E/DX2 analytically ! ! D53 D(3,4,11,16) -162.8622 calculate D2E/DX2 analytically ! ! D54 D(5,4,11,14) 144.8559 calculate D2E/DX2 analytically ! ! D55 D(5,4,11,16) -36.9611 calculate D2E/DX2 analytically ! ! D56 D(19,4,11,14) -98.3013 calculate D2E/DX2 analytically ! ! D57 D(19,4,11,16) 79.8817 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 63.6465 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,13) -58.2422 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,23) -174.2315 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,1) -174.1984 calculate D2E/DX2 analytically ! ! D62 D(12,5,6,13) 63.9129 calculate D2E/DX2 analytically ! ! D63 D(12,5,6,23) -52.0764 calculate D2E/DX2 analytically ! ! D64 D(24,5,6,1) -58.0592 calculate D2E/DX2 analytically ! ! D65 D(24,5,6,13) -179.9479 calculate D2E/DX2 analytically ! ! D66 D(24,5,6,23) 64.0628 calculate D2E/DX2 analytically ! ! D67 D(3,10,15,14) -0.3743 calculate D2E/DX2 analytically ! ! D68 D(3,10,15,18) 179.4504 calculate D2E/DX2 analytically ! ! D69 D(7,10,15,14) -178.9508 calculate D2E/DX2 analytically ! ! D70 D(7,10,15,18) 0.8738 calculate D2E/DX2 analytically ! ! D71 D(4,11,14,15) -2.2213 calculate D2E/DX2 analytically ! ! D72 D(4,11,14,17) 178.149 calculate D2E/DX2 analytically ! ! D73 D(16,11,14,15) 179.7083 calculate D2E/DX2 analytically ! ! D74 D(16,11,14,17) 0.0785 calculate D2E/DX2 analytically ! ! D75 D(11,14,15,10) -8.1545 calculate D2E/DX2 analytically ! ! D76 D(11,14,15,18) 172.0119 calculate D2E/DX2 analytically ! ! D77 D(17,14,15,10) 171.4943 calculate D2E/DX2 analytically ! ! D78 D(17,14,15,18) -8.3393 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256194 -1.245137 0.196653 2 6 0 -2.757404 -0.960096 0.372610 3 6 0 -2.244093 0.038767 -0.686103 4 6 0 -2.943662 1.424465 -0.549245 5 6 0 -4.342698 1.289431 0.093289 6 6 0 -5.030139 -0.017962 -0.313887 7 1 0 -0.218869 -0.775822 -0.958863 8 1 0 -4.401038 -2.087981 -0.504659 9 1 0 -2.185873 -1.904100 0.317052 10 6 0 -0.740534 0.110657 -0.604466 11 6 0 -2.134186 2.451398 0.200709 12 1 0 -4.968220 2.154154 -0.193011 13 1 0 -5.121253 -0.063099 -1.415965 14 6 0 -0.810150 2.339594 0.381712 15 6 0 -0.083298 1.169128 -0.109172 16 1 0 -2.691370 3.312814 0.563341 17 1 0 -0.228720 3.099678 0.898655 18 1 0 1.002411 1.202204 -0.048978 19 1 0 -3.073111 1.823312 -1.590664 20 1 0 -2.513383 -0.361066 -1.697568 21 1 0 -2.564753 -0.545859 1.381338 22 1 0 -4.676949 -1.580380 1.163307 23 1 0 -6.064580 -0.036593 0.076122 24 1 0 -4.254499 1.326484 1.197173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535766 0.000000 3 C 2.544841 1.543402 0.000000 4 C 3.066900 2.563326 1.558296 0.000000 5 C 2.538149 2.766143 2.564324 1.545440 0.000000 6 C 1.538051 2.554255 2.811373 2.547425 1.532203 7 H 4.225573 2.872445 2.199883 3.526124 4.730567 8 H 1.105986 2.177902 3.034533 3.803053 3.430431 9 H 2.175995 1.104934 2.187337 3.521940 3.860130 10 C 3.852250 2.483738 1.507489 2.565719 3.853824 11 C 4.262311 3.472209 2.572800 1.507406 2.497845 12 H 3.494853 3.860853 3.484088 2.181326 1.104984 13 H 2.178550 3.096996 2.970038 2.775960 2.171021 14 C 4.975918 3.831427 2.913799 2.501203 3.696610 15 C 4.830658 3.452035 2.505913 2.905262 4.265906 16 H 4.833017 4.277674 3.532782 2.206210 2.653660 17 H 5.965799 4.811728 3.992788 3.503379 4.566226 18 H 5.805406 4.357693 3.507036 3.983863 5.347714 19 H 3.742935 3.420742 2.165665 1.122671 2.175449 20 H 2.721588 2.168875 1.120467 2.166081 3.045932 21 H 2.180238 1.107357 2.172309 2.784404 2.861547 22 H 1.106274 2.166704 3.458430 3.868618 3.080986 23 H 2.178386 3.446472 3.896509 3.502271 2.173364 24 H 2.759398 2.854758 3.040834 2.185834 1.108022 6 7 8 9 10 6 C 0.000000 7 H 4.913112 0.000000 8 H 2.171898 4.406654 0.000000 9 H 3.470655 2.601937 2.369805 0.000000 10 C 4.301359 1.087923 4.271213 2.645269 0.000000 11 C 3.840454 3.927848 5.122706 4.357358 2.840711 12 H 2.176357 5.632728 4.291215 4.946821 4.713651 13 H 1.106759 4.974966 2.334382 3.874156 4.458635 14 C 4.883670 3.442756 5.769190 4.461584 2.438350 15 C 5.091397 2.126777 5.422918 3.747961 1.340759 16 H 4.163345 5.014709 5.764736 5.247130 3.927257 17 H 5.851800 4.297670 6.803626 5.404304 3.384608 18 H 6.160410 2.496398 6.342730 4.466347 2.130235 19 H 2.974963 3.911697 4.270950 4.280207 3.057236 20 H 2.892465 2.445916 2.822855 2.558693 2.135507 21 H 3.038190 3.321535 3.050749 1.766656 2.775285 22 H 2.178989 5.002539 1.765190 2.650736 4.634651 23 H 1.105677 5.982473 2.704232 4.311611 5.369390 24 H 2.166208 5.035324 3.817889 3.935797 4.131838 11 12 13 14 15 11 C 0.000000 12 H 2.876650 0.000000 13 H 4.225978 2.536778 0.000000 14 C 1.341020 4.201695 5.252636 0.000000 15 C 2.438521 4.983951 5.348559 1.462625 0.000000 16 H 1.088115 2.664322 4.606384 2.125826 3.442340 17 H 2.130305 4.954655 6.268772 1.087667 2.182633 18 H 3.385421 6.047759 6.400696 2.182780 1.087880 19 H 2.117803 2.377883 2.789973 3.045950 3.400259 20 H 3.414264 3.823120 2.639899 3.810246 3.281739 21 H 3.250050 3.942753 3.820165 3.521892 3.364583 22 H 4.862866 3.983864 3.025259 5.561404 5.502783 23 H 4.653344 2.464510 1.765472 5.774832 6.104410 24 H 2.598864 1.768346 3.083941 3.681699 4.373810 16 17 18 19 20 16 H 0.000000 17 H 2.494495 0.000000 18 H 4.298096 2.452366 0.000000 19 H 2.646523 3.989534 4.401416 0.000000 20 H 4.317498 4.892526 4.185986 2.257483 0.000000 21 H 3.946456 4.356601 4.222107 3.834606 3.084875 22 H 5.314680 6.462176 6.439529 4.662807 3.788449 23 H 4.778541 6.676077 7.175837 3.896961 3.982744 24 H 2.605882 4.409107 5.404021 3.068314 3.776087 21 22 23 24 21 H 0.000000 22 H 2.362021 0.000000 23 H 3.769845 2.343239 0.000000 24 H 2.528800 2.937595 2.528068 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 -2.304781 0.866411 -0.368104 2 6 0 -0.842795 1.289307 -0.573856 3 6 0 0.069784 0.726599 0.536391 4 6 0 0.088242 -0.831540 0.524240 5 6 0 -1.213435 -1.406744 -0.078391 6 6 0 -2.427488 -0.533913 0.256104 7 1 0 1.490547 2.399983 0.680278 8 1 0 -2.824127 1.601378 0.274787 9 1 0 -0.770990 2.391426 -0.606366 10 6 0 1.437435 1.347754 0.409042 11 6 0 1.282398 -1.427646 -0.176418 12 1 0 -1.370801 -2.436209 0.290970 13 1 0 -2.532698 -0.447692 1.354472 14 6 0 2.406380 -0.734514 -0.410019 15 6 0 2.510214 0.674141 -0.030305 16 1 0 1.186241 -2.474697 -0.456471 17 1 0 3.274402 -1.180809 -0.889995 18 1 0 3.489107 1.139231 -0.124869 19 1 0 0.153886 -1.160471 1.595634 20 1 0 -0.356764 1.037357 1.524790 21 1 0 -0.477626 0.930794 -1.555874 22 1 0 -2.829592 0.892112 -1.341631 23 1 0 -3.352776 -1.024235 -0.098787 24 1 0 -1.114532 -1.487300 -1.179046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5575493 1.1306855 0.8706020 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.355405609042 1.637279613913 -0.695615711497 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 -1.592652035698 2.436437683316 -1.084430049608 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 0.131871901620 1.373073095945 1.013632040716 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 0.166753290191 -1.571383436569 0.990670242593 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 -2.293059586872 -2.658360139710 -0.148138201818 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 -4.587287274652 -1.008949831600 0.483967259976 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 2.816725705537 4.535310203100 1.285539871387 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 -5.336826293468 3.026166198140 0.519271491396 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 -1.456959791122 4.519139898431 -1.145865459122 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 2.716359237508 2.546885417856 0.772977045699 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 2.423381645606 -2.697859084090 -0.333381198597 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 -2.590438087241 -4.603767216109 0.549852911960 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 -4.786105763977 -0.846014399569 2.559581231162 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 4.547398453344 -1.388030231101 -0.774822868234 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 4.743617169048 1.273941373522 -0.057268664236 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 2.241670154040 -4.676500316990 -0.862605479564 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 6.187722156903 -2.231406123228 -1.681846688120 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 6.593457047455 2.152833972460 -0.235968918708 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 0.290802654491 -2.192972324989 3.015311903458 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 -0.674185870173 1.960320893709 2.881435136655 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 -0.902582091473 1.758946629680 -2.940175382939 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 -5.347154274023 1.685847582134 -2.535315080692 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 -6.335828905701 -1.935522925718 -0.186680816286 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 -2.106159787565 -2.810588839947 -2.228074090555 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 306.1488055346 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\6pi_pdt.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) = 0.141312254687E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0004 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=2.01D-01 Max=3.20D+00 NDo= 75 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=3.06D-02 Max=1.91D-01 NDo= 75 LinEq1: Iter= 2 NonCon= 75 RMS=6.00D-03 Max=8.45D-02 NDo= 75 LinEq1: Iter= 3 NonCon= 75 RMS=8.56D-04 Max=5.73D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 75 RMS=1.18D-04 Max=7.63D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 75 RMS=1.87D-05 Max=3.04D-04 NDo= 75 LinEq1: Iter= 6 NonCon= 75 RMS=3.59D-06 Max=2.65D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 37 RMS=5.72D-07 Max=4.43D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 3 RMS=9.47D-08 Max=8.29D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 2 RMS=1.50D-08 Max=7.23D-08 NDo= 75 LinEq1: Iter= 10 NonCon= 0 RMS=2.21D-09 Max=9.53D-09 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 71.78 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 -- -1.09745 -1.03362 -0.97532 -0.92985 -0.90767 Alpha occ. eigenvalues -- -0.79619 -0.77987 -0.75537 -0.67269 -0.63649 Alpha occ. eigenvalues -- -0.60178 -0.57957 -0.56970 -0.54575 -0.51755 Alpha occ. eigenvalues -- -0.49542 -0.48178 -0.47039 -0.46316 -0.45492 Alpha occ. eigenvalues -- -0.45331 -0.42301 -0.41134 -0.40456 -0.39921 Alpha occ. eigenvalues -- -0.38997 -0.32395 Alpha virt. eigenvalues -- 0.02052 0.07967 0.13978 0.14465 0.15754 Alpha virt. eigenvalues -- 0.16152 0.16650 0.16983 0.17285 0.18339 Alpha virt. eigenvalues -- 0.19023 0.20419 0.21134 0.21267 0.21859 Alpha virt. eigenvalues -- 0.22006 0.22360 0.22782 0.22941 0.23337 Alpha virt. eigenvalues -- 0.23645 0.23849 0.23989 0.24076 0.24183 Alpha virt. eigenvalues -- 0.24226 0.24886 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09745 -1.03362 -0.97532 -0.92985 -0.90767 1 1 C 1S 0.25259 -0.31667 -0.16893 0.33534 -0.18320 2 1PX 0.06458 -0.02551 -0.06393 -0.06960 -0.07951 3 1PY -0.03985 0.05311 -0.07329 -0.05284 -0.11899 4 1PZ 0.01969 -0.01984 0.01647 0.01048 0.04604 5 2 C 1S 0.29298 -0.17590 -0.33183 -0.03577 -0.31735 6 1PX 0.00609 0.09413 -0.01881 -0.15438 0.05155 7 1PY -0.06144 0.03133 -0.02557 0.00999 -0.01885 8 1PZ 0.05617 -0.00768 -0.03761 -0.06012 0.01082 9 3 C 1S 0.37135 0.04401 -0.25111 -0.34557 -0.04306 10 1PX -0.00269 0.14497 -0.02032 -0.01142 0.11386 11 1PY -0.04538 -0.00575 -0.16110 0.04185 -0.00733 12 1PZ -0.04425 0.01428 0.04748 -0.02148 0.05886 13 4 C 1S 0.36793 0.04236 0.28272 -0.32680 -0.01328 14 1PX -0.01179 0.14744 -0.00404 0.02156 -0.12732 15 1PY 0.04804 0.00993 -0.15674 -0.05184 -0.00926 16 1PZ -0.04054 -0.00708 -0.04759 -0.02398 0.02819 17 5 C 1S 0.29131 -0.21158 0.33342 -0.06077 0.28648 18 1PX 0.02749 0.07633 0.04997 -0.15349 -0.08910 19 1PY 0.07307 -0.05373 -0.02118 0.01484 -0.00688 20 1PZ 0.02622 -0.01025 0.02803 -0.03269 0.02588 21 6 C 1S 0.25946 -0.32922 0.11312 0.30034 0.24733 22 1PX 0.07091 -0.03675 0.04693 -0.06698 0.02766 23 1PY 0.02179 -0.03431 -0.10128 0.07639 -0.12334 24 1PZ -0.02357 0.03247 0.00796 -0.03787 0.01736 25 7 H 1S 0.08105 0.08855 -0.15382 -0.03526 0.14335 26 8 H 1S 0.09684 -0.12811 -0.08272 0.15426 -0.09075 27 9 H 1S 0.10840 -0.06159 -0.16726 -0.01577 -0.15048 28 10 C 1S 0.24781 0.28652 -0.33187 -0.05512 0.32374 29 1PX -0.04000 0.08441 0.02903 0.18307 0.14599 30 1PY -0.07705 -0.09088 -0.00267 -0.01655 -0.01049 31 1PZ -0.01932 -0.03666 0.01369 -0.05050 -0.01902 32 11 C 1S 0.25210 0.27420 0.34411 0.04842 -0.32270 33 1PX -0.02979 0.09871 -0.03211 0.19589 -0.09601 34 1PY 0.07716 0.09087 -0.00466 0.02308 -0.00870 35 1PZ 0.02761 -0.00190 0.01583 -0.07232 0.02877 36 12 H 1S 0.10699 -0.07919 0.16484 -0.02880 0.14429 37 13 H 1S 0.10994 -0.13473 0.04903 0.11977 0.11395 38 14 C 1S 0.19885 0.37925 0.15502 0.35244 -0.21592 39 1PX -0.07794 -0.07400 -0.07889 0.03149 0.09338 40 1PY 0.02274 0.04949 -0.10980 0.04182 0.17610 41 1PZ 0.03331 0.04515 0.00339 0.00115 0.01367 42 15 C 1S 0.19824 0.38340 -0.16040 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0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.00062 32 11 C 1S 0.00000 1.12057 33 1PX 0.00000 0.00000 0.98372 34 1PY 0.00000 0.00000 0.00000 1.05556 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99696 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 0.87485 37 13 H 1S 0.00000 0.87161 38 14 C 1S 0.00000 0.00000 1.10349 39 1PX 0.00000 0.00000 0.00000 1.03706 40 1PY 0.00000 0.00000 0.00000 0.00000 0.99341 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 1.03543 42 15 C 1S 0.00000 1.10358 43 1PX 0.00000 0.00000 1.04627 44 1PY 0.00000 0.00000 0.00000 0.99365 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01076 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 0.86267 47 17 H 1S 0.00000 0.85869 48 18 H 1S 0.00000 0.00000 0.86007 49 19 H 1S 0.00000 0.00000 0.00000 0.87221 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.87390 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 0.85750 52 22 H 1S 0.00000 0.87350 53 23 H 1S 0.00000 0.00000 0.87614 54 24 H 1S 0.00000 0.00000 0.00000 0.85862 Gross orbital populations: 1 1 1 C 1S 1.08694 2 1PX 1.02105 3 1PY 1.02644 4 1PZ 1.11976 5 2 C 1S 1.09025 6 1PX 0.98783 7 1PY 1.10507 8 1PZ 1.08585 9 3 C 1S 1.08901 10 1PX 0.95988 11 1PY 0.96969 12 1PZ 1.05076 13 4 C 1S 1.09041 14 1PX 0.94859 15 1PY 0.97996 16 1PZ 1.06306 17 5 C 1S 1.09066 18 1PX 0.98779 19 1PY 1.06410 20 1PZ 1.13083 21 6 C 1S 1.08549 22 1PX 1.04568 23 1PY 1.00374 24 1PZ 1.11338 25 7 H 1S 0.86250 26 8 H 1S 0.87545 27 9 H 1S 0.87317 28 10 C 1S 1.12038 29 1PX 0.99155 30 1PY 1.05986 31 1PZ 1.00062 32 11 C 1S 1.12057 33 1PX 0.98372 34 1PY 1.05556 35 1PZ 0.99696 36 12 H 1S 0.87485 37 13 H 1S 0.87161 38 14 C 1S 1.10349 39 1PX 1.03706 40 1PY 0.99341 41 1PZ 1.03543 42 15 C 1S 1.10358 43 1PX 1.04627 44 1PY 0.99365 45 1PZ 1.01076 46 16 H 1S 0.86267 47 17 H 1S 0.85869 48 18 H 1S 0.86007 49 19 H 1S 0.87221 50 20 H 1S 0.87390 51 21 H 1S 0.85750 52 22 H 1S 0.87350 53 23 H 1S 0.87614 54 24 H 1S 0.85862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254193 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269005 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.082034 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.273392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248291 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 0.862505 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873172 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172408 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156811 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874850 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 0.871607 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.169387 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.154270 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862666 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858687 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860070 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 0.872206 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873897 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857498 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873501 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876135 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858623 Mulliken charges: 1 1 C -0.254193 2 C -0.269005 3 C -0.069343 4 C -0.082034 5 C -0.273392 6 C -0.248291 7 H 0.137495 8 H 0.124550 9 H 0.126828 10 C -0.172408 11 C -0.156811 12 H 0.125150 13 H 0.128393 14 C -0.169387 15 C -0.154270 16 H 0.137334 17 H 0.141313 18 H 0.139930 19 H 0.127794 20 H 0.126103 21 H 0.142502 22 H 0.126499 23 H 0.123865 24 H 0.141377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003144 2 C 0.000324 3 C 0.056760 4 C 0.045760 5 C -0.006865 6 C 0.003967 10 C -0.034913 11 C -0.019477 14 C -0.028073 15 C -0.014340 APT charges: 1 1 C -0.233172 2 C -0.248003 3 C -0.036764 4 C -0.055912 5 C -0.255256 6 C -0.228029 7 H 0.154204 8 H 0.114323 9 H 0.119385 10 C -0.176669 11 C -0.153057 12 H 0.116222 13 H 0.115110 14 C -0.204711 15 C -0.173357 16 H 0.153989 17 H 0.163766 18 H 0.162990 19 H 0.092943 20 H 0.096502 21 H 0.118287 22 H 0.113771 23 H 0.116361 24 H 0.127072 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005077 2 C -0.010331 3 C 0.059738 4 C 0.037031 5 C -0.011962 6 C 0.003442 10 C -0.022466 11 C 0.000931 14 C -0.040945 15 C -0.010367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7438 Y= -0.0355 Z= 0.0891 Tot= 0.7499 N-N= 3.061488055346D+02 E-N=-5.442071451995D+02 KE=-3.492242448943D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097445 -1.150658 2 O -1.033616 -1.070717 3 O -0.975316 -1.022753 4 O -0.929850 -0.971643 5 O -0.907672 -0.942765 6 O -0.796187 -0.841484 7 O -0.779874 -0.808581 8 O -0.755372 -0.781585 9 O -0.672689 -0.727363 10 O -0.636494 -0.659560 11 O -0.601778 -0.635636 12 O -0.579569 -0.614997 13 O -0.569703 -0.583997 14 O -0.545749 -0.555340 15 O -0.517553 -0.538246 16 O -0.495422 -0.500624 17 O -0.481783 -0.521994 18 O -0.470393 -0.493054 19 O -0.463161 -0.491342 20 O -0.454918 -0.482952 21 O -0.453312 -0.479093 22 O -0.423006 -0.460791 23 O -0.411338 -0.437632 24 O -0.404562 -0.447699 25 O -0.399206 -0.430760 26 O -0.389967 -0.439406 27 O -0.323954 -0.370543 28 V 0.020523 -0.293194 29 V 0.079672 -0.251514 30 V 0.139785 -0.215087 31 V 0.144651 -0.219782 32 V 0.157537 -0.210568 33 V 0.161523 -0.212661 34 V 0.166500 -0.216614 35 V 0.169832 -0.213970 36 V 0.172853 -0.218169 37 V 0.183386 -0.219611 38 V 0.190234 -0.204692 39 V 0.204191 -0.263872 40 V 0.211341 -0.234854 41 V 0.212665 -0.232991 42 V 0.218589 -0.255854 43 V 0.220063 -0.252927 44 V 0.223600 -0.238299 45 V 0.227821 -0.249996 46 V 0.229408 -0.244854 47 V 0.233374 -0.247083 48 V 0.236451 -0.230372 49 V 0.238489 -0.248565 50 V 0.239891 -0.259065 51 V 0.240764 -0.224509 52 V 0.241833 -0.197425 53 V 0.242263 -0.261492 54 V 0.248855 -0.257066 Total kinetic energy from orbitals=-3.492242448943D+01 Exact polarizability: 88.742 1.841 79.365 -9.170 5.001 47.244 Approx polarizability: 62.178 1.530 56.574 -8.674 4.757 35.272 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 --- -1.7188 -0.2942 -0.1727 0.1226 0.5003 2.2217 Low frequencies --- 54.5772 144.5899 165.2767 Diagonal vibrational polarizability: 3.5420914 3.8696468 7.2643850 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 -- 54.5771 144.5899 165.2767 Red. masses -- 2.5995 3.0729 1.7710 Frc consts -- 0.0046 0.0379 0.0285 IR Inten -- 0.0620 0.2214 0.1287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.05 -0.02 -0.10 0.04 0.07 0.10 2 6 -0.07 0.04 0.05 0.06 0.05 0.13 0.06 -0.11 -0.10 3 6 0.02 0.02 -0.03 0.01 -0.01 0.14 0.00 0.00 0.00 4 6 -0.02 0.02 -0.01 -0.01 0.00 0.13 0.00 0.00 0.05 5 6 0.04 0.04 -0.15 0.04 0.00 0.00 0.00 -0.02 0.04 6 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.13 -0.04 -0.02 -0.09 7 1 0.00 0.06 -0.28 0.05 -0.03 0.10 0.00 -0.01 0.12 8 1 0.04 -0.06 0.35 -0.09 -0.04 -0.18 0.28 0.04 0.33 9 1 -0.08 0.04 0.07 0.01 0.06 0.26 0.18 -0.13 -0.34 10 6 0.01 0.02 -0.14 0.01 -0.01 0.04 0.00 0.01 0.05 11 6 0.04 -0.04 0.14 -0.01 -0.03 0.14 -0.01 0.02 0.01 12 1 0.07 -0.02 -0.30 0.01 0.00 -0.01 -0.02 0.01 0.11 13 1 -0.06 -0.24 -0.06 -0.14 -0.04 -0.14 -0.24 -0.15 -0.10 14 6 0.05 -0.07 0.12 -0.09 0.01 -0.12 -0.04 0.04 -0.05 15 6 0.02 -0.02 -0.06 -0.07 0.03 -0.21 -0.02 0.03 -0.01 16 1 0.06 -0.08 0.26 0.03 -0.08 0.32 0.00 0.02 0.02 17 1 0.08 -0.13 0.23 -0.14 0.00 -0.20 -0.06 0.06 -0.12 18 1 0.01 -0.01 -0.13 -0.10 0.06 -0.41 -0.02 0.03 -0.01 19 1 -0.15 0.04 0.00 -0.08 -0.03 0.12 0.01 0.01 0.05 20 1 0.10 0.04 0.00 0.03 0.00 0.14 -0.07 0.04 -0.04 21 1 -0.15 0.07 0.01 0.17 0.18 0.13 -0.02 -0.37 -0.04 22 1 -0.17 0.22 0.23 0.21 -0.03 -0.19 -0.15 0.32 0.21 23 1 0.03 -0.05 -0.18 0.05 -0.03 -0.25 0.03 0.02 -0.32 24 1 0.09 0.20 -0.16 0.16 0.00 0.01 0.05 -0.09 0.05 4 5 6 A A A Frequencies -- 240.0946 299.1917 378.3573 Red. masses -- 2.1629 2.5755 2.8219 Frc consts -- 0.0735 0.1358 0.2380 IR Inten -- 0.1002 0.1737 4.5526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.03 -0.09 0.00 -0.05 0.09 0.02 2 6 -0.05 0.08 0.07 -0.04 0.00 -0.06 -0.08 0.15 -0.07 3 6 0.03 0.06 -0.02 0.01 0.12 -0.04 -0.08 -0.02 -0.14 4 6 0.02 0.07 0.01 -0.01 0.12 0.07 0.07 -0.02 -0.04 5 6 0.01 -0.05 0.14 0.09 0.06 -0.08 0.06 -0.05 0.07 6 6 -0.07 -0.08 -0.12 0.04 -0.09 0.04 0.09 0.05 -0.02 7 1 0.09 0.02 -0.13 0.20 -0.04 0.20 -0.02 -0.13 0.32 8 1 -0.08 -0.10 0.05 -0.04 -0.10 0.00 -0.02 0.02 0.12 9 1 -0.14 0.10 0.19 -0.11 0.00 -0.14 -0.08 0.16 0.14 10 6 0.06 0.01 -0.06 0.08 0.00 0.06 -0.07 -0.07 0.08 11 6 -0.04 0.04 -0.08 -0.08 0.02 0.06 0.12 -0.11 0.10 12 1 0.04 0.02 0.38 0.19 -0.03 -0.28 -0.01 0.02 0.24 13 1 -0.35 -0.14 -0.14 0.12 -0.10 0.04 0.08 0.06 -0.02 14 6 0.02 -0.03 0.00 -0.10 -0.03 -0.13 0.02 -0.01 -0.10 15 6 0.07 -0.06 0.06 0.04 -0.09 0.09 -0.07 -0.04 0.02 16 1 -0.13 0.08 -0.20 -0.16 0.02 0.08 0.19 -0.17 0.32 17 1 0.00 -0.06 -0.02 -0.22 -0.01 -0.34 0.02 0.08 -0.18 18 1 0.10 -0.11 0.14 0.12 -0.22 0.27 -0.05 -0.03 0.18 19 1 0.13 0.11 0.02 -0.09 0.17 0.09 0.08 0.11 0.01 20 1 0.10 0.07 0.01 -0.02 0.21 -0.07 -0.18 -0.08 -0.15 21 1 -0.04 0.21 0.03 -0.04 -0.05 -0.05 -0.14 0.32 -0.14 22 1 0.01 0.05 -0.02 -0.05 -0.15 0.02 -0.16 0.13 0.08 23 1 0.04 -0.10 -0.38 0.05 -0.14 0.10 0.10 0.03 -0.02 24 1 0.03 -0.30 0.16 0.14 0.27 -0.10 0.04 -0.23 0.08 7 8 9 A A A Frequencies -- 419.1603 433.5204 453.9458 Red. masses -- 4.0118 2.8308 3.0438 Frc consts -- 0.4153 0.3135 0.3695 IR Inten -- 0.5697 3.5680 1.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.03 0.07 0.01 -0.07 0.03 0.05 -0.02 0.02 2 6 0.13 0.15 -0.05 0.00 0.03 -0.04 0.04 0.01 0.03 3 6 -0.03 0.05 -0.02 0.03 0.06 -0.06 0.09 -0.08 -0.09 4 6 -0.08 0.03 -0.04 -0.09 0.07 -0.14 -0.10 -0.10 0.00 5 6 0.03 -0.19 -0.04 -0.11 -0.06 -0.02 -0.13 -0.09 -0.03 6 6 0.19 -0.07 0.02 -0.09 -0.06 0.04 -0.06 0.00 0.02 7 1 -0.07 0.12 -0.15 0.22 -0.14 0.52 -0.08 0.06 -0.14 8 1 0.27 -0.10 0.21 0.02 -0.06 0.02 0.05 0.00 0.00 9 1 0.04 0.16 0.05 -0.08 0.03 -0.03 0.01 0.03 0.20 10 6 -0.07 0.10 -0.02 0.13 -0.04 0.18 0.05 0.05 -0.11 11 6 -0.16 -0.02 -0.04 0.01 0.06 0.04 0.03 0.01 0.14 12 1 0.07 -0.15 0.10 -0.02 -0.03 0.12 -0.17 -0.08 -0.02 13 1 0.29 -0.09 0.04 -0.07 -0.07 0.04 -0.01 0.00 0.02 14 6 -0.14 -0.02 0.10 0.05 0.00 0.04 -0.08 0.14 -0.09 15 6 -0.12 0.01 0.00 0.07 0.05 -0.14 0.14 0.07 0.10 16 1 -0.18 0.00 -0.12 0.09 -0.01 0.26 0.17 -0.02 0.21 17 1 -0.10 -0.04 0.19 0.11 -0.14 0.29 -0.21 0.19 -0.38 18 1 -0.11 -0.03 -0.10 0.04 0.08 -0.30 0.21 -0.05 0.37 19 1 -0.08 0.09 -0.02 -0.13 0.09 -0.12 -0.26 -0.06 0.02 20 1 -0.06 0.03 -0.03 -0.03 0.04 -0.07 0.19 -0.06 -0.04 21 1 0.17 0.26 -0.07 -0.01 0.06 -0.05 0.01 0.19 -0.05 22 1 0.10 0.03 0.14 0.01 -0.09 0.03 0.08 -0.01 0.00 23 1 0.08 0.07 0.10 -0.12 0.00 0.06 -0.13 0.10 0.05 24 1 0.00 -0.32 -0.02 -0.22 -0.19 -0.01 -0.14 -0.11 -0.02 10 11 12 A A A Frequencies -- 557.0271 576.2145 616.1685 Red. masses -- 3.5615 2.2532 3.6665 Frc consts -- 0.6511 0.4408 0.8202 IR Inten -- 0.8107 9.4025 0.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.03 -0.09 0.05 -0.02 0.13 -0.05 0.04 2 6 0.07 0.00 -0.01 -0.05 -0.08 0.10 0.08 0.03 0.02 3 6 0.10 0.01 -0.07 0.06 0.08 0.08 -0.13 0.10 0.14 4 6 0.11 -0.01 -0.10 0.01 0.04 -0.13 -0.03 0.12 -0.12 5 6 -0.02 0.15 0.06 0.00 -0.06 -0.05 -0.07 0.01 -0.02 6 6 -0.15 -0.04 0.07 0.06 0.04 -0.06 -0.08 -0.04 0.06 7 1 0.02 0.17 0.08 0.11 0.13 -0.03 -0.05 -0.01 -0.32 8 1 0.06 0.00 -0.08 -0.16 0.01 -0.05 0.12 0.00 -0.03 9 1 -0.05 0.02 0.10 0.04 -0.10 -0.22 0.05 0.02 -0.19 10 6 0.00 0.20 0.04 0.05 0.13 0.01 -0.13 -0.07 -0.08 11 6 0.04 -0.23 -0.04 0.01 -0.09 0.01 0.12 0.08 0.05 12 1 0.08 0.08 -0.11 -0.01 0.06 0.31 0.06 0.02 0.07 13 1 -0.46 -0.15 0.03 0.27 0.11 -0.03 -0.16 -0.10 0.04 14 6 -0.09 -0.02 0.01 -0.05 -0.01 -0.02 0.16 -0.05 -0.15 15 6 -0.13 0.01 0.04 -0.03 -0.02 0.03 -0.08 -0.11 0.06 16 1 0.12 -0.27 0.12 0.08 -0.15 0.21 0.11 -0.01 0.37 17 1 0.03 0.13 0.08 -0.02 0.03 -0.01 0.15 0.01 -0.19 18 1 -0.07 -0.10 0.05 0.03 -0.13 0.08 -0.09 -0.01 0.31 19 1 0.16 0.05 -0.08 -0.05 0.02 -0.12 -0.06 0.04 -0.13 20 1 0.02 -0.12 -0.05 0.15 -0.02 0.14 -0.10 0.08 0.14 21 1 0.07 0.15 -0.06 -0.06 -0.39 0.19 0.22 -0.13 0.12 22 1 0.15 -0.16 -0.02 -0.02 0.06 -0.06 0.20 -0.11 -0.01 23 1 -0.03 -0.06 -0.24 0.00 0.02 0.15 -0.09 0.07 -0.05 24 1 -0.09 0.33 0.02 -0.08 -0.44 -0.01 -0.19 -0.06 -0.02 13 14 15 A A A Frequencies -- 765.6098 776.8448 810.2756 Red. masses -- 1.3569 1.2759 2.5199 Frc consts -- 0.4686 0.4537 0.9748 IR Inten -- 10.0115 96.5921 2.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.07 -0.01 0.02 0.04 -0.01 0.04 0.00 2 6 -0.01 0.02 0.03 -0.02 0.07 -0.02 -0.02 0.07 0.00 3 6 -0.02 -0.02 -0.03 -0.01 0.03 0.00 0.02 0.08 -0.01 4 6 -0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.02 -0.11 0.13 5 6 0.04 -0.01 0.01 -0.01 -0.03 -0.02 -0.08 -0.15 0.02 6 6 0.06 0.01 0.04 0.00 0.00 0.02 -0.03 -0.01 -0.01 7 1 -0.03 -0.11 0.20 -0.03 0.08 -0.28 0.24 0.04 0.36 8 1 -0.30 0.10 -0.29 -0.18 0.05 -0.16 -0.12 0.02 -0.07 9 1 0.16 -0.01 -0.22 0.05 0.04 -0.24 0.05 0.05 -0.22 10 6 -0.02 -0.05 -0.04 0.02 -0.01 0.06 0.03 0.16 -0.02 11 6 -0.04 0.01 -0.02 0.04 -0.05 0.04 0.06 0.02 -0.02 12 1 0.03 -0.02 -0.04 -0.02 -0.03 -0.02 -0.18 -0.24 -0.37 13 1 -0.23 -0.20 0.01 -0.12 -0.13 0.01 0.03 0.01 -0.01 14 6 -0.05 0.03 0.00 0.02 -0.01 0.04 0.12 -0.06 -0.05 15 6 0.03 0.03 -0.02 0.02 -0.01 0.03 -0.10 -0.04 -0.05 16 1 0.06 -0.05 0.17 -0.08 0.07 -0.34 -0.01 0.08 -0.22 17 1 0.03 -0.08 0.25 -0.15 0.16 -0.44 0.21 -0.04 0.12 18 1 0.08 -0.04 0.24 -0.09 0.13 -0.46 0.01 -0.16 0.31 19 1 0.02 0.01 -0.01 -0.08 0.04 0.01 0.00 -0.07 0.10 20 1 0.03 -0.04 0.00 -0.07 0.00 -0.03 0.06 0.10 -0.01 21 1 -0.13 -0.24 0.06 -0.09 -0.14 0.02 -0.06 -0.12 0.04 22 1 0.28 -0.31 -0.12 0.12 -0.19 -0.06 0.07 -0.01 -0.05 23 1 0.16 0.04 -0.32 0.03 0.04 -0.13 -0.11 0.11 0.03 24 1 0.02 0.03 0.00 -0.05 -0.03 -0.02 0.08 0.21 -0.01 16 17 18 A A A Frequencies -- 841.1771 874.0537 917.7254 Red. masses -- 2.0901 1.7305 1.6904 Frc consts -- 0.8714 0.7789 0.8388 IR Inten -- 4.2026 3.8396 4.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.03 -0.03 -0.01 -0.02 -0.01 -0.06 2 6 0.02 -0.12 0.04 0.01 0.05 0.03 -0.04 -0.07 -0.04 3 6 0.07 -0.08 -0.10 -0.05 0.04 0.03 -0.04 0.04 0.09 4 6 -0.01 0.05 0.00 0.02 0.01 -0.01 -0.04 -0.03 -0.06 5 6 0.02 0.06 -0.07 0.00 0.05 -0.01 -0.01 -0.04 0.01 6 6 0.02 0.04 0.00 -0.04 -0.03 -0.02 0.12 0.07 0.08 7 1 0.00 -0.03 0.30 0.06 -0.21 0.51 0.14 -0.01 0.13 8 1 -0.08 0.08 -0.14 0.07 -0.08 0.09 0.20 0.08 0.05 9 1 0.02 -0.09 0.31 0.01 0.03 -0.19 -0.22 -0.03 0.19 10 6 -0.04 0.06 -0.01 -0.04 -0.06 -0.10 0.02 0.04 -0.02 11 6 0.00 0.09 0.08 0.03 -0.11 0.03 0.01 -0.01 0.02 12 1 0.01 0.17 0.30 0.04 0.08 0.12 -0.05 -0.07 -0.11 13 1 0.01 -0.11 0.01 0.10 0.06 0.00 -0.39 -0.06 0.01 14 6 0.07 -0.06 0.01 -0.02 0.02 0.09 0.01 -0.01 0.03 15 6 -0.12 -0.04 -0.02 0.04 0.06 -0.07 0.02 0.01 -0.03 16 1 -0.27 0.22 -0.33 -0.10 0.05 -0.47 -0.01 0.03 -0.12 17 1 -0.04 -0.01 -0.22 -0.12 0.14 -0.22 -0.08 0.02 -0.17 18 1 -0.10 -0.03 0.08 0.10 -0.01 0.32 0.07 -0.08 0.11 19 1 -0.22 0.06 0.03 -0.03 0.05 0.00 -0.12 -0.11 -0.07 20 1 0.06 -0.06 -0.08 0.05 0.03 0.07 0.01 0.02 0.09 21 1 -0.10 0.12 -0.09 0.09 -0.13 0.10 0.18 0.17 -0.02 22 1 0.16 -0.15 -0.04 0.02 0.08 0.01 -0.30 -0.02 0.11 23 1 0.03 0.06 -0.07 -0.09 -0.03 0.16 0.30 0.02 -0.43 24 1 -0.04 -0.29 -0.02 -0.03 -0.07 0.00 -0.18 0.08 -0.02 19 20 21 A A A Frequencies -- 929.4855 959.9048 976.1554 Red. masses -- 1.6893 1.5100 1.5917 Frc consts -- 0.8599 0.8197 0.8936 IR Inten -- 7.6149 0.6106 0.1533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 0.03 -0.03 0.04 0.02 -0.04 -0.03 2 6 -0.02 0.02 -0.08 -0.02 -0.03 -0.02 -0.02 0.02 0.03 3 6 -0.02 0.04 0.07 -0.02 0.04 0.02 0.01 0.00 -0.02 4 6 0.01 -0.07 0.09 0.00 -0.03 0.06 -0.02 -0.01 -0.01 5 6 -0.02 0.08 -0.09 -0.02 0.02 -0.03 0.00 0.03 0.01 6 6 0.00 0.03 0.00 0.01 0.03 -0.03 0.03 0.01 0.01 7 1 0.03 0.07 -0.24 0.14 -0.12 0.44 0.05 -0.09 0.30 8 1 -0.02 0.02 -0.05 -0.01 0.01 -0.04 0.06 -0.10 0.10 9 1 -0.17 0.04 -0.01 -0.13 -0.01 0.05 -0.03 0.01 -0.13 10 6 0.03 0.00 0.03 -0.02 0.02 -0.09 -0.02 0.01 -0.07 11 6 0.03 -0.05 -0.01 -0.02 0.00 -0.10 0.03 -0.01 0.07 12 1 -0.23 0.23 0.33 -0.20 0.07 0.06 -0.02 0.02 0.01 13 1 0.03 -0.20 0.02 0.08 -0.08 0.00 -0.09 0.08 -0.01 14 6 -0.02 0.02 -0.06 0.03 -0.01 0.05 -0.04 0.04 -0.12 15 6 0.02 0.02 -0.03 0.02 -0.02 0.08 0.01 -0.04 0.12 16 1 0.03 -0.01 -0.17 0.19 -0.16 0.44 -0.08 0.10 -0.30 17 1 0.18 -0.07 0.37 -0.08 0.13 -0.27 0.20 -0.12 0.47 18 1 0.09 -0.07 0.18 -0.09 0.13 -0.40 -0.15 0.16 -0.51 19 1 -0.13 -0.22 0.03 0.11 -0.11 0.01 -0.15 0.02 0.01 20 1 -0.12 0.14 -0.03 0.01 0.15 -0.01 0.15 -0.05 0.05 21 1 0.02 0.12 -0.08 0.00 0.07 -0.04 0.03 -0.11 0.08 22 1 -0.03 -0.25 0.05 0.06 -0.12 0.01 -0.05 0.08 0.02 23 1 -0.03 0.08 -0.04 -0.06 0.14 -0.01 0.08 -0.05 -0.06 24 1 0.03 -0.36 -0.02 0.11 -0.10 0.00 -0.07 0.03 0.00 22 23 24 A A A Frequencies -- 982.8192 1001.9146 1068.0355 Red. masses -- 1.9529 2.2933 1.7015 Frc consts -- 1.1114 1.3563 1.1435 IR Inten -- 19.5237 9.5294 4.3362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.05 -0.12 0.13 -0.04 0.04 -0.02 0.04 2 6 -0.01 0.14 -0.01 0.09 0.06 -0.09 -0.04 0.00 -0.03 3 6 0.06 -0.07 -0.01 -0.01 -0.05 0.09 -0.10 -0.04 0.04 4 6 -0.03 -0.09 0.00 0.03 0.00 0.01 0.08 -0.02 -0.07 5 6 0.00 0.12 0.01 0.07 -0.03 -0.05 -0.01 0.01 0.02 6 6 0.05 -0.02 0.01 -0.10 -0.11 0.09 -0.01 0.01 -0.05 7 1 -0.03 0.04 0.00 0.09 -0.04 0.26 -0.01 0.05 0.09 8 1 0.02 -0.25 0.20 0.01 0.28 -0.16 -0.04 -0.04 0.00 9 1 0.08 0.08 -0.40 0.37 0.04 0.12 -0.04 0.00 -0.03 10 6 0.01 0.04 0.02 0.01 0.06 -0.07 0.03 0.09 -0.02 11 6 -0.04 0.10 -0.01 -0.01 0.02 0.01 -0.02 0.06 0.10 12 1 -0.11 0.16 0.18 0.39 -0.02 0.17 -0.13 0.01 -0.05 13 1 -0.09 0.08 -0.01 -0.05 -0.17 0.07 0.13 -0.05 -0.02 14 6 0.04 -0.03 0.04 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 15 6 -0.05 -0.03 -0.02 0.02 -0.02 0.04 0.06 0.01 0.00 16 1 0.09 0.01 0.23 -0.01 0.01 0.04 -0.17 0.10 -0.06 17 1 -0.12 -0.04 -0.23 -0.02 -0.07 0.03 -0.19 -0.36 -0.01 18 1 0.00 -0.08 0.08 0.02 -0.05 -0.16 0.15 -0.22 -0.11 19 1 -0.12 -0.30 -0.05 -0.07 -0.24 -0.04 0.43 -0.14 -0.10 20 1 0.14 -0.26 0.08 -0.10 -0.05 0.03 -0.34 -0.41 0.03 21 1 -0.02 -0.24 0.10 0.11 0.15 -0.08 -0.02 0.01 -0.02 22 1 -0.16 0.03 0.06 -0.18 -0.08 0.02 0.07 -0.08 0.00 23 1 0.17 -0.26 -0.02 0.00 -0.25 0.10 -0.13 0.18 0.05 24 1 -0.08 -0.07 0.02 -0.12 -0.20 -0.03 0.08 0.10 0.02 25 26 27 A A A Frequencies -- 1079.9863 1088.3195 1114.0590 Red. masses -- 2.2250 1.4798 1.6071 Frc consts -- 1.5290 1.0327 1.1752 IR Inten -- 2.9803 2.2879 1.4696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.01 -0.01 -0.06 0.08 0.00 -0.05 2 6 0.02 -0.02 -0.02 -0.06 0.04 0.03 -0.07 -0.02 0.07 3 6 0.02 0.06 -0.01 0.05 -0.02 -0.04 -0.08 0.01 -0.05 4 6 0.03 -0.07 -0.06 0.08 0.01 0.04 0.05 -0.04 0.07 5 6 0.04 0.00 0.02 0.03 -0.06 -0.07 0.04 -0.01 -0.07 6 6 -0.03 0.00 -0.02 -0.06 0.03 0.05 -0.04 0.02 0.07 7 1 0.57 -0.07 -0.14 -0.09 -0.02 -0.02 0.11 0.03 -0.05 8 1 -0.01 0.08 -0.07 0.33 0.24 -0.05 0.02 -0.15 0.11 9 1 -0.10 0.00 0.03 -0.24 0.03 -0.20 -0.01 -0.02 -0.01 10 6 0.01 -0.08 -0.02 -0.01 -0.03 0.02 0.03 0.03 0.01 11 6 0.02 0.10 0.05 -0.02 0.03 0.01 -0.01 0.02 -0.03 12 1 -0.05 0.00 -0.02 0.07 -0.02 0.03 0.42 -0.01 0.12 13 1 0.05 0.06 -0.01 -0.03 -0.26 0.05 -0.20 0.16 0.02 14 6 -0.08 0.15 0.08 -0.02 0.01 0.01 -0.01 0.01 0.01 15 6 -0.11 -0.15 -0.02 -0.02 -0.01 0.00 0.02 -0.01 -0.01 16 1 0.50 0.12 -0.21 -0.04 0.02 0.06 0.13 -0.02 0.04 17 1 -0.07 0.17 0.06 -0.04 -0.04 0.01 -0.03 -0.05 0.01 18 1 -0.04 -0.27 -0.06 -0.04 0.03 0.02 0.09 -0.17 -0.08 19 1 0.19 -0.11 -0.07 0.20 0.13 0.06 -0.13 -0.06 0.05 20 1 0.06 0.00 0.02 0.29 -0.19 0.13 -0.31 0.05 -0.15 21 1 0.01 0.07 -0.04 0.22 -0.09 0.16 -0.17 -0.08 0.02 22 1 0.08 -0.01 -0.02 -0.26 -0.11 0.09 0.24 0.39 -0.12 23 1 -0.01 -0.08 0.07 -0.20 0.39 -0.09 -0.03 0.12 -0.07 24 1 0.06 0.02 0.01 0.07 -0.11 -0.04 -0.36 -0.13 -0.07 28 29 30 A A A Frequencies -- 1121.8013 1133.9659 1152.2614 Red. masses -- 1.4965 1.3880 1.3203 Frc consts -- 1.1096 1.0516 1.0328 IR Inten -- 1.1627 1.9938 1.9749 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.05 -0.03 -0.08 0.07 -0.02 -0.02 2 6 -0.06 0.02 -0.07 0.06 0.01 0.06 -0.07 0.01 0.04 3 6 0.08 -0.04 0.08 -0.03 0.00 -0.03 -0.06 -0.03 0.01 4 6 0.05 0.07 0.01 0.02 0.03 0.02 -0.06 0.02 -0.01 5 6 -0.07 0.00 0.03 -0.06 0.01 -0.04 0.03 0.02 0.02 6 6 0.04 -0.01 -0.03 0.04 -0.02 0.06 -0.02 0.00 -0.03 7 1 0.03 -0.04 0.02 0.13 0.00 -0.04 0.04 0.02 -0.02 8 1 -0.19 -0.26 0.09 -0.04 -0.22 0.16 0.37 0.27 -0.09 9 1 0.21 0.00 0.07 0.48 -0.02 0.14 0.37 -0.02 0.07 10 6 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.03 0.03 0.01 11 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 -0.02 -0.02 12 1 0.31 -0.06 -0.02 -0.38 0.08 0.02 0.03 0.01 0.00 13 1 0.08 -0.08 -0.01 -0.01 -0.38 0.07 -0.01 0.15 -0.03 14 6 -0.02 0.02 0.01 -0.01 0.03 0.01 0.01 0.01 0.00 15 6 -0.03 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 16 1 -0.09 0.01 0.00 0.00 0.01 -0.01 0.09 -0.01 -0.04 17 1 0.04 0.13 0.02 0.04 0.11 0.02 0.10 0.18 0.01 18 1 -0.04 0.02 0.04 0.02 -0.08 -0.03 0.11 -0.24 -0.09 19 1 0.02 -0.33 -0.10 0.27 0.27 0.07 -0.20 0.07 0.02 20 1 0.17 0.16 0.05 -0.19 0.05 -0.10 0.02 -0.08 0.06 21 1 -0.37 0.02 -0.17 -0.08 -0.08 0.02 -0.38 -0.05 -0.06 22 1 -0.07 -0.05 0.02 -0.15 0.10 0.01 -0.24 -0.34 0.14 23 1 -0.18 0.44 -0.09 0.01 0.12 -0.10 -0.04 0.00 0.06 24 1 -0.24 0.11 0.00 0.08 -0.06 -0.01 0.24 0.01 0.04 31 32 33 A A A Frequencies -- 1160.6319 1183.5182 1191.2733 Red. masses -- 1.2980 1.2431 1.2804 Frc consts -- 1.0302 1.0259 1.0706 IR Inten -- 1.7175 0.7355 2.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 -0.02 -0.02 0.04 -0.03 -0.03 0.04 2 6 0.00 0.02 0.01 0.02 0.02 -0.02 0.04 0.01 0.01 3 6 0.04 0.04 0.01 0.00 -0.06 0.01 0.03 0.00 0.00 4 6 0.09 0.00 0.01 0.03 0.07 0.03 0.06 -0.01 0.04 5 6 -0.01 -0.05 -0.08 -0.04 -0.04 -0.04 -0.07 0.00 0.00 6 6 -0.03 0.03 0.01 0.01 0.03 -0.01 0.04 0.02 -0.08 7 1 0.04 -0.02 -0.01 -0.25 -0.02 0.07 0.25 -0.01 -0.03 8 1 0.14 0.11 -0.05 -0.09 -0.04 0.01 -0.01 0.04 -0.02 9 1 0.16 0.00 0.04 -0.15 0.02 -0.08 0.00 0.01 0.02 10 6 -0.03 -0.03 0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.02 11 6 -0.02 0.01 0.03 0.02 0.01 0.00 -0.02 0.00 -0.02 12 1 -0.23 0.00 -0.05 -0.03 -0.02 -0.02 0.23 -0.03 0.00 13 1 -0.24 0.41 -0.05 -0.13 0.25 -0.04 0.01 0.14 -0.08 14 6 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 15 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 16 1 -0.18 0.01 0.05 -0.21 0.02 0.08 0.07 -0.02 0.04 17 1 -0.11 -0.17 0.00 0.24 0.46 0.05 -0.01 -0.03 0.01 18 1 -0.11 0.25 0.10 0.20 -0.51 -0.19 -0.06 0.15 0.07 19 1 0.32 -0.10 -0.04 0.16 0.02 0.01 -0.18 0.37 0.15 20 1 0.04 0.17 -0.03 -0.01 0.05 -0.02 -0.37 -0.28 -0.08 21 1 -0.36 0.00 -0.11 0.20 -0.02 0.07 0.13 -0.07 0.08 22 1 -0.06 -0.08 0.05 0.01 -0.05 0.02 -0.24 -0.34 0.14 23 1 0.16 -0.34 0.02 0.10 -0.17 0.00 -0.02 0.02 0.02 24 1 -0.10 -0.09 -0.07 -0.11 -0.02 -0.04 -0.39 0.09 -0.04 34 35 36 A A A Frequencies -- 1197.1753 1210.5184 1215.2251 Red. masses -- 1.4328 1.1137 1.2099 Frc consts -- 1.2099 0.9615 1.0527 IR Inten -- 5.5018 0.8629 2.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.01 -0.03 -0.04 0.01 0.03 0.02 0.01 2 6 -0.01 -0.02 0.05 0.04 0.01 -0.01 -0.02 -0.02 -0.08 3 6 -0.05 0.02 -0.06 0.02 0.00 0.04 -0.05 0.01 0.04 4 6 -0.05 -0.05 0.02 0.01 0.00 -0.01 -0.03 -0.03 0.03 5 6 -0.07 0.07 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.04 6 6 0.06 -0.07 -0.05 -0.01 0.04 -0.01 0.00 -0.01 0.01 7 1 -0.14 0.03 -0.01 -0.46 0.00 0.12 0.07 0.01 -0.02 8 1 0.18 0.19 -0.06 -0.10 -0.11 0.04 -0.15 -0.14 0.04 9 1 0.04 -0.01 0.00 0.07 0.01 0.03 0.10 -0.02 0.05 10 6 0.01 0.01 0.03 -0.02 0.01 0.00 0.01 0.01 0.01 11 6 0.01 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 12 1 0.22 0.02 0.05 0.04 -0.01 -0.02 0.04 0.03 0.06 13 1 0.21 -0.15 -0.02 -0.08 0.10 -0.02 -0.04 0.08 0.00 14 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 15 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 0.08 0.01 -0.06 0.49 0.01 -0.17 0.05 -0.01 0.00 17 1 -0.04 -0.09 -0.02 -0.21 -0.39 -0.04 0.04 0.03 0.00 18 1 0.02 -0.06 -0.04 0.08 -0.23 -0.09 0.00 0.02 0.00 19 1 0.50 -0.11 -0.03 -0.05 0.25 0.07 0.21 0.47 0.16 20 1 0.20 0.37 -0.05 0.07 0.28 -0.03 0.48 -0.38 0.37 21 1 0.13 0.00 0.09 -0.04 0.00 -0.03 -0.09 0.13 -0.15 22 1 -0.07 -0.18 0.03 -0.10 -0.07 0.05 0.12 0.06 -0.05 23 1 0.08 -0.13 -0.02 -0.04 0.09 -0.01 0.04 -0.07 -0.01 24 1 -0.44 0.04 -0.03 0.02 -0.01 -0.01 -0.15 -0.04 -0.04 37 38 39 A A A Frequencies -- 1236.1730 1248.0839 1253.1202 Red. masses -- 1.8931 1.2197 2.2835 Frc consts -- 1.7045 1.1194 2.1127 IR Inten -- 0.3510 4.0165 1.6453 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.03 0.01 0.04 0.02 0.11 0.12 -0.04 2 6 -0.06 -0.03 0.00 -0.02 -0.02 0.00 -0.14 0.00 -0.04 3 6 0.00 0.04 0.00 -0.08 -0.02 -0.06 0.12 -0.08 0.07 4 6 0.18 0.03 0.01 0.04 0.03 0.00 -0.07 0.06 0.01 5 6 -0.10 0.01 0.02 -0.01 -0.01 -0.02 -0.09 0.04 -0.04 6 6 0.04 -0.11 0.00 0.00 -0.03 0.01 0.03 -0.12 0.06 7 1 -0.19 -0.02 0.03 0.21 0.03 -0.09 0.02 -0.01 0.04 8 1 0.12 0.14 -0.05 -0.21 -0.24 0.14 -0.07 -0.01 -0.03 9 1 0.00 -0.01 -0.01 0.27 -0.03 0.07 -0.21 0.01 0.05 10 6 -0.02 -0.03 0.01 0.01 0.01 0.02 0.00 0.01 -0.02 11 6 0.00 0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.02 0.00 12 1 -0.42 0.04 -0.03 -0.01 0.02 0.05 0.01 0.02 0.01 13 1 0.12 -0.17 0.01 -0.18 0.33 -0.04 -0.12 0.21 0.00 14 6 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 16 1 0.01 0.00 0.05 -0.03 -0.01 0.01 0.33 0.00 -0.15 17 1 -0.11 -0.16 0.01 -0.09 -0.15 -0.01 -0.02 -0.05 -0.01 18 1 0.10 -0.25 -0.10 -0.03 0.08 0.01 -0.07 0.14 0.08 19 1 -0.58 0.03 0.04 -0.12 -0.19 -0.06 0.31 0.22 0.04 20 1 0.12 -0.08 0.09 0.25 0.14 0.03 -0.43 -0.03 -0.18 21 1 -0.02 0.09 -0.04 0.48 0.02 0.16 0.13 -0.13 0.11 22 1 0.13 0.05 -0.08 -0.11 -0.25 0.08 0.01 0.03 0.01 23 1 0.09 -0.23 0.04 -0.07 0.12 0.00 0.08 -0.14 -0.01 24 1 -0.14 0.10 0.01 0.22 0.00 0.01 0.38 -0.16 0.02 40 41 42 A A A Frequencies -- 1276.9848 1282.8561 1287.1614 Red. masses -- 1.6063 1.1258 1.1444 Frc consts -- 1.5433 1.0916 1.1171 IR Inten -- 4.2542 28.9570 8.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.01 0.00 -0.03 0.01 -0.05 0.04 -0.02 2 6 -0.09 0.02 -0.03 0.01 -0.02 0.04 -0.03 -0.01 0.01 3 6 0.02 -0.07 0.06 0.00 -0.02 0.00 0.02 -0.05 0.04 4 6 0.00 -0.08 -0.07 -0.01 0.03 0.01 0.00 -0.01 -0.02 5 6 0.11 -0.01 0.02 -0.05 -0.05 -0.04 0.02 -0.02 0.00 6 6 -0.07 0.00 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 7 1 0.14 0.01 -0.01 0.03 0.00 -0.01 0.06 0.00 0.00 8 1 -0.17 -0.01 -0.15 -0.08 0.07 -0.15 0.36 -0.12 0.48 9 1 0.12 0.01 0.06 0.07 -0.03 -0.40 0.03 -0.02 -0.27 10 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 11 6 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.28 0.08 0.09 0.08 0.13 0.46 -0.02 0.02 0.07 13 1 0.26 -0.03 0.03 0.20 0.07 0.02 -0.09 -0.06 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.27 0.01 0.11 0.09 -0.01 -0.03 -0.04 0.00 0.01 17 1 0.03 0.06 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 18 1 -0.01 0.01 0.01 -0.02 0.04 0.02 -0.02 0.04 0.02 19 1 -0.08 0.38 0.10 0.02 -0.03 -0.01 0.00 0.15 0.04 20 1 -0.02 0.46 -0.15 -0.04 -0.03 0.00 -0.06 0.16 -0.07 21 1 0.19 -0.07 0.10 0.00 0.37 -0.12 0.02 0.25 -0.06 22 1 -0.14 0.10 0.10 -0.10 0.16 0.06 0.40 -0.38 -0.26 23 1 0.00 -0.01 -0.11 0.12 -0.05 -0.23 -0.02 -0.01 0.10 24 1 -0.28 0.18 -0.03 0.15 0.46 -0.04 -0.03 0.10 -0.01 43 44 45 A A A Frequencies -- 1290.8979 1293.5064 1298.4956 Red. masses -- 1.4856 1.1309 1.2662 Frc consts -- 1.4586 1.1149 1.2579 IR Inten -- 9.8339 10.9308 26.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.03 0.02 -0.01 0.02 0.05 -0.02 2 6 0.01 -0.06 0.06 0.03 0.01 -0.02 0.02 -0.01 -0.01 3 6 0.05 0.10 0.00 0.01 0.04 -0.01 0.02 0.08 -0.01 4 6 0.00 -0.08 -0.02 0.00 -0.01 0.00 -0.01 -0.07 -0.02 5 6 0.05 0.05 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.03 6 6 -0.01 -0.07 0.02 -0.05 -0.04 0.04 0.04 -0.04 -0.01 7 1 -0.28 -0.02 0.06 -0.08 -0.01 0.02 -0.20 -0.01 0.04 8 1 -0.18 -0.12 0.01 0.13 -0.08 0.21 -0.05 -0.06 0.04 9 1 0.12 -0.05 -0.34 -0.11 0.03 0.27 -0.10 0.01 0.26 10 6 0.00 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 11 6 -0.03 0.03 0.02 0.00 0.00 0.00 -0.02 0.02 0.02 12 1 -0.10 -0.03 -0.20 -0.02 0.04 0.10 -0.02 0.15 0.46 13 1 0.00 0.26 -0.01 0.46 0.32 0.04 -0.37 -0.03 -0.05 14 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 0.02 0.04 -0.01 0.00 0.00 -0.07 0.01 0.03 17 1 0.11 0.20 0.02 0.02 0.03 0.00 0.08 0.14 0.01 18 1 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.01 19 1 0.03 0.01 0.00 -0.01 -0.04 -0.01 0.04 -0.01 -0.01 20 1 -0.18 -0.10 -0.04 -0.02 -0.10 0.02 -0.04 -0.03 -0.01 21 1 0.00 0.45 -0.14 -0.09 -0.27 0.05 -0.09 -0.22 0.03 22 1 -0.22 -0.13 0.11 0.11 -0.22 -0.08 -0.07 -0.10 0.03 23 1 -0.12 0.25 -0.10 0.12 0.10 -0.54 -0.16 0.10 0.32 24 1 -0.06 -0.28 0.02 0.04 0.09 -0.01 0.07 0.46 -0.06 46 47 48 A A A Frequencies -- 1314.0793 1334.4350 1341.6988 Red. masses -- 1.3951 1.7056 1.7131 Frc consts -- 1.4194 1.7895 1.8170 IR Inten -- 1.7556 10.2179 15.3283 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.07 0.05 -0.03 0.01 0.05 -0.02 2 6 -0.08 -0.01 -0.02 -0.03 -0.03 0.01 0.05 -0.01 0.02 3 6 0.01 0.05 -0.02 0.08 0.08 -0.02 -0.01 -0.06 -0.02 4 6 0.00 0.06 0.03 -0.06 -0.01 0.02 -0.08 0.13 0.06 5 6 0.05 -0.04 0.00 0.00 -0.03 0.00 0.12 -0.03 0.00 6 6 -0.04 0.07 -0.02 -0.07 0.10 0.00 -0.01 -0.06 0.00 7 1 -0.34 0.00 0.06 0.14 -0.02 -0.04 0.17 0.00 -0.04 8 1 -0.01 -0.07 0.07 -0.18 -0.29 0.17 -0.07 -0.06 0.02 9 1 0.36 -0.03 0.13 0.07 -0.02 0.03 -0.29 0.01 -0.10 10 6 0.05 0.01 -0.01 -0.08 -0.05 0.00 -0.01 0.01 0.00 11 6 -0.04 0.00 0.02 0.05 -0.02 -0.03 0.04 -0.05 -0.03 12 1 -0.15 0.00 -0.01 0.19 -0.04 0.01 -0.53 0.08 0.02 13 1 0.10 -0.17 0.02 0.14 -0.30 0.04 -0.06 0.07 -0.03 14 6 -0.02 -0.04 0.00 0.02 0.03 0.00 0.01 0.03 0.00 15 6 0.01 -0.05 -0.02 -0.01 0.06 0.02 0.00 0.00 0.00 16 1 0.37 0.00 -0.14 -0.23 -0.01 0.08 0.15 -0.03 -0.06 17 1 0.13 0.23 0.02 -0.13 -0.25 -0.03 -0.11 -0.20 -0.02 18 1 -0.12 0.26 0.10 0.15 -0.34 -0.14 0.02 -0.05 -0.02 19 1 0.02 -0.22 -0.05 0.06 -0.08 -0.02 0.06 -0.17 -0.04 20 1 -0.10 -0.23 0.02 -0.10 -0.18 -0.01 -0.01 -0.16 0.04 21 1 0.26 0.00 0.10 0.03 0.04 0.00 -0.16 -0.01 -0.06 22 1 0.06 -0.04 -0.02 -0.17 -0.24 0.08 -0.11 -0.11 0.05 23 1 0.08 -0.19 0.04 0.17 -0.37 0.06 -0.11 0.14 0.05 24 1 -0.24 0.08 -0.02 0.07 0.00 0.01 -0.51 0.13 -0.06 49 50 51 A A A Frequencies -- 1344.6701 1381.0184 1759.9479 Red. masses -- 1.6293 2.3382 9.6447 Frc consts -- 1.7357 2.6274 17.6011 IR Inten -- 3.5190 3.3413 2.8034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.01 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.10 0.06 0.00 -0.03 0.02 0.01 -0.03 0.00 0.02 4 6 -0.07 0.00 0.02 -0.06 -0.02 0.02 -0.04 0.00 0.02 5 6 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 6 6 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 -0.02 -0.49 -0.01 0.11 -0.01 -0.16 -0.06 8 1 0.22 0.27 -0.11 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.44 -0.02 0.09 0.03 0.00 0.03 -0.01 0.00 0.00 10 6 -0.07 -0.04 0.00 0.13 0.03 -0.02 0.34 -0.17 -0.13 11 6 0.04 -0.02 -0.02 0.13 -0.03 -0.06 0.40 0.20 -0.10 12 1 -0.08 0.04 0.06 0.07 0.00 0.02 0.00 0.00 0.01 13 1 -0.10 0.21 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.02 0.02 0.00 0.00 0.19 0.06 -0.35 -0.33 0.04 15 6 -0.01 0.04 0.02 -0.04 -0.18 -0.04 -0.27 0.29 0.14 16 1 -0.11 -0.01 0.04 -0.55 -0.01 0.21 0.02 0.19 0.05 17 1 -0.09 -0.17 -0.02 -0.24 -0.29 0.00 -0.22 -0.03 0.09 18 1 0.11 -0.25 -0.10 -0.19 0.25 0.12 -0.22 0.06 0.07 19 1 0.09 -0.05 -0.01 -0.02 0.06 0.02 -0.06 0.08 -0.01 20 1 -0.09 -0.17 -0.01 -0.08 -0.10 0.01 -0.11 -0.12 -0.04 21 1 0.30 0.05 0.10 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.27 0.25 -0.13 0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.11 0.26 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.10 0.05 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1782.0553 2659.9239 2666.3752 Red. masses -- 9.2970 1.0752 1.0706 Frc consts -- 17.3954 4.4819 4.4845 IR Inten -- 2.0463 2.4685 0.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.01 -0.03 2 6 -0.01 0.00 0.00 0.01 -0.03 -0.02 0.00 0.01 0.01 3 6 -0.05 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.01 4 6 0.04 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.04 5 6 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.04 6 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 7 1 -0.06 -0.20 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.22 -0.30 -0.24 -0.12 0.16 0.13 9 1 -0.01 0.00 0.00 0.02 0.28 -0.02 -0.01 -0.12 0.01 10 6 0.40 -0.19 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.36 -0.17 0.09 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.02 0.16 -0.05 0.06 0.39 -0.12 13 1 0.00 0.00 0.00 -0.05 0.03 0.39 0.01 0.00 -0.02 14 6 0.34 0.20 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.36 0.24 0.15 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.17 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.02 -0.25 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.24 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.06 0.01 0.01 -0.05 0.18 0.03 -0.19 0.64 20 1 -0.10 -0.08 -0.06 0.06 -0.05 -0.15 0.06 -0.04 -0.13 21 1 0.00 0.00 0.00 -0.11 0.10 0.31 0.04 -0.04 -0.12 22 1 0.00 0.00 0.00 -0.22 0.02 -0.38 0.12 -0.01 0.21 23 1 0.00 0.00 0.00 0.28 0.14 0.09 -0.06 -0.03 -0.02 24 1 0.01 0.00 0.00 0.02 -0.03 -0.23 0.04 -0.06 -0.45 55 56 57 A A A Frequencies -- 2672.0861 2682.5431 2684.3516 Red. masses -- 1.0776 1.0810 1.0786 Frc consts -- 4.5332 4.5832 4.5794 IR Inten -- 1.3108 34.8510 11.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 2 6 -0.01 0.04 0.03 0.00 -0.03 -0.02 0.00 0.01 0.01 3 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.04 4 6 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 0.00 -0.03 5 6 0.00 -0.01 0.01 0.00 -0.03 0.05 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.04 0.01 0.01 0.02 0.02 0.01 0.03 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 8 1 0.00 0.01 0.01 -0.03 0.04 0.03 0.20 -0.27 -0.22 9 1 -0.03 -0.42 0.03 0.02 0.28 -0.02 -0.01 -0.08 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.11 -0.03 0.07 0.45 -0.14 0.00 0.01 0.00 13 1 -0.06 0.02 0.42 0.02 -0.01 -0.13 0.05 -0.02 -0.33 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 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.01 0.05 -0.18 -0.03 0.15 -0.50 0.02 -0.10 0.33 20 1 -0.16 0.12 0.38 -0.13 0.09 0.29 -0.22 0.16 0.51 21 1 0.16 -0.13 -0.42 -0.08 0.06 0.22 0.04 -0.03 -0.10 22 1 -0.04 0.00 -0.06 0.05 0.00 0.09 -0.19 0.02 -0.32 23 1 0.33 0.17 0.11 -0.17 -0.09 -0.06 -0.30 -0.15 -0.09 24 1 0.01 -0.02 -0.17 0.03 -0.06 -0.42 0.00 0.00 0.04 58 59 60 A A A Frequencies -- 2692.8095 2742.2295 2743.6143 Red. masses -- 1.0822 1.0457 1.0460 Frc consts -- 4.6233 4.6330 4.6391 IR Inten -- 99.1071 22.9876 31.0588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.01 -0.01 0.01 0.04 -0.03 0.01 2 6 0.00 -0.04 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.00 3 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.02 -0.01 -0.04 -0.02 0.00 0.01 0.00 6 6 -0.01 -0.01 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 7 1 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 8 1 -0.14 0.19 0.15 -0.06 0.09 0.08 -0.31 0.44 0.40 9 1 0.03 0.39 -0.03 0.01 0.11 0.00 0.01 0.13 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.03 -0.21 0.07 0.08 0.54 -0.20 -0.01 -0.07 0.03 13 1 -0.03 0.01 0.18 0.03 -0.03 -0.36 -0.01 0.01 0.14 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 0.00 -0.01 -0.11 -0.03 0.00 0.03 0.01 17 1 -0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 19 1 0.02 -0.09 0.30 0.00 0.00 0.02 0.00 0.00 0.00 20 1 -0.22 0.15 0.51 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 -0.09 0.07 0.24 0.03 -0.03 -0.09 0.02 -0.03 -0.06 22 1 0.15 -0.02 0.26 -0.07 0.00 -0.14 -0.31 0.01 -0.60 23 1 0.22 0.12 0.07 0.36 0.19 0.14 -0.17 -0.09 -0.07 24 1 -0.01 0.02 0.14 -0.05 0.03 0.51 0.01 0.00 -0.06 61 62 63 A A A Frequencies -- 2745.6244 2745.9682 2746.9716 Red. masses -- 1.0542 1.0611 1.0585 Frc consts -- 4.6822 4.7142 4.7061 IR Inten -- 2.4524 69.7803 60.8644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.01 0.01 -0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.02 0.02 0.00 0.01 0.01 0.00 -0.02 -0.02 6 6 -0.03 -0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 7 1 0.00 0.12 0.03 0.01 0.34 0.09 0.02 0.37 0.10 8 1 -0.07 0.09 0.09 0.03 -0.05 -0.04 -0.02 0.03 0.02 9 1 -0.02 -0.44 0.01 0.02 0.41 -0.01 -0.02 -0.30 0.00 10 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 11 6 0.00 -0.01 0.00 -0.01 -0.04 -0.01 0.00 -0.02 0.00 12 1 -0.03 -0.19 0.08 -0.01 -0.09 0.04 0.04 0.29 -0.11 13 1 0.04 -0.04 -0.45 0.01 -0.01 -0.16 -0.03 0.03 0.35 14 6 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 16 1 0.02 0.19 0.05 0.05 0.50 0.13 0.03 0.28 0.08 17 1 0.09 -0.04 -0.05 0.25 -0.12 -0.14 0.18 -0.09 -0.10 18 1 -0.06 -0.03 0.01 -0.25 -0.12 0.03 -0.23 -0.11 0.02 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 20 1 -0.02 0.01 0.05 0.01 -0.01 -0.03 -0.02 0.02 0.06 21 1 -0.15 0.15 0.40 0.14 -0.14 -0.37 -0.11 0.11 0.29 22 1 -0.07 0.00 -0.13 0.01 0.00 0.01 0.02 0.00 0.03 23 1 0.34 0.18 0.14 0.11 0.06 0.05 -0.24 -0.13 -0.10 24 1 0.03 -0.02 -0.26 0.01 -0.01 -0.12 -0.03 0.02 0.36 64 65 66 A A A Frequencies -- 2750.0559 2758.5018 2767.6143 Red. masses -- 1.0685 1.0735 1.0807 Frc consts -- 4.7611 4.8127 4.8773 IR Inten -- 49.0302 87.8982 95.5042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.61 0.16 -0.02 -0.41 -0.11 0.01 0.32 0.08 8 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 6 0.00 -0.05 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.01 11 6 0.01 0.04 0.01 0.00 0.03 0.01 0.00 0.03 0.01 12 1 -0.01 -0.09 0.03 0.00 -0.02 0.01 0.00 -0.03 0.01 13 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 14 6 0.02 0.00 -0.01 -0.03 0.02 0.02 -0.04 0.02 0.02 15 6 0.03 0.01 0.00 0.04 0.02 0.00 -0.05 -0.02 0.01 16 1 -0.06 -0.56 -0.15 -0.04 -0.34 -0.09 -0.03 -0.31 -0.08 17 1 -0.22 0.11 0.12 0.47 -0.24 -0.26 0.51 -0.26 -0.28 18 1 -0.35 -0.16 0.03 -0.52 -0.24 0.05 0.54 0.25 -0.05 19 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 21 1 0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.02 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 24 1 0.01 -0.01 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.03 ------------------- - 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 -- 705.652571596.147812072.98080 X 0.99999 0.00169 -0.00286 Y -0.00169 1.00000 0.00211 Z 0.00287 -0.00210 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) 0.12274 0.05426 0.04178 Rotational constants (GHZ): 2.55755 1.13069 0.87060 Zero-point vibrational energy 531588.8 (Joules/Mol) 127.05278 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.52 208.03 237.80 345.44 430.47 (Kelvin) 544.37 603.08 623.74 653.13 801.44 829.04 886.53 1101.54 1117.71 1165.80 1210.26 1257.57 1320.40 1337.32 1381.09 1404.47 1414.06 1441.53 1536.66 1553.86 1565.85 1602.88 1614.02 1631.52 1657.85 1669.89 1702.82 1713.97 1722.47 1741.66 1748.44 1778.57 1795.71 1802.96 1837.29 1845.74 1851.94 1857.31 1861.06 1868.24 1890.66 1919.95 1930.40 1934.68 1986.97 2532.17 2563.98 3827.03 3836.31 3844.53 3859.58 3862.18 3874.35 3945.45 3947.44 3950.34 3950.83 3952.27 3956.71 3968.86 3981.97 Zero-point correction= 0.202471 (Hartree/Particle) Thermal correction to Energy= 0.211063 Thermal correction to Enthalpy= 0.212007 Thermal correction to Gibbs Free Energy= 0.168924 Sum of electronic and zero-point Energies= 0.216603 Sum of electronic and thermal Energies= 0.225194 Sum of electronic and thermal Enthalpies= 0.226138 Sum of electronic and thermal Free Energies= 0.183055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 132.444 35.113 90.677 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.593 Rotational 0.889 2.981 29.236 Vibrational 130.667 29.151 20.848 Vibration 1 0.596 1.976 4.644 Vibration 2 0.616 1.909 2.742 Vibration 3 0.624 1.885 2.489 Vibration 4 0.657 1.779 1.802 Vibration 5 0.692 1.675 1.421 Vibration 6 0.749 1.516 1.046 Vibration 7 0.782 1.429 0.895 Vibration 8 0.794 1.397 0.847 Vibration 9 0.812 1.352 0.784 Vibration 10 0.913 1.124 0.530 Vibration 11 0.933 1.083 0.492 Vibration 12 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.199818D-77 -77.699366 -178.909402 Total V=0 0.269686D+16 15.430859 35.530866 Vib (Bot) 0.598430D-91 -91.222987 -210.048689 Vib (Bot) 1 0.378597D+01 0.578177 1.331301 Vib (Bot) 2 0.140453D+01 0.147529 0.339699 Vib (Bot) 3 0.122118D+01 0.086780 0.199818 Vib (Bot) 4 0.816646D+00 -0.087966 -0.202549 Vib (Bot) 5 0.635924D+00 -0.196595 -0.452676 Vib (Bot) 6 0.478418D+00 -0.320192 -0.737270 Vib (Bot) 7 0.419176D+00 -0.377603 -0.869464 Vib (Bot) 8 0.400810D+00 -0.397062 -0.914268 Vib (Bot) 9 0.376558D+00 -0.424168 -0.976683 Vib (Bot) 10 0.279829D+00 -0.553108 -1.273578 Vib (Bot) 11 0.265456D+00 -0.576008 -1.326307 Vib (Bot) 12 0.238298D+00 -0.622880 -1.434234 Vib (V=0) 0.807678D+02 1.907238 4.391578 Vib (V=0) 1 0.431884D+01 0.635367 1.462987 Vib (V=0) 2 0.199087D+01 0.299043 0.688571 Vib (V=0) 3 0.181958D+01 0.259970 0.598603 Vib (V=0) 4 0.145755D+01 0.163625 0.376760 Vib (V=0) 5 0.130895D+01 0.116923 0.269225 Vib (V=0) 6 0.119201D+01 0.076282 0.175645 Vib (V=0) 7 0.115246D+01 0.061627 0.141902 Vib (V=0) 8 0.114082D+01 0.057217 0.131746 Vib (V=0) 9 0.112594D+01 0.051514 0.118615 Vib (V=0) 10 0.107298D+01 0.030591 0.070438 Vib (V=0) 11 0.106610D+01 0.027797 0.064005 Vib (V=0) 12 0.105388D+01 0.022792 0.052481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610443D+08 7.785645 17.927110 Rotational 0.546986D+06 5.737976 13.212178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023137 0.000014279 -0.000021345 2 6 0.000017697 0.000031540 -0.000083885 3 6 -0.000026609 -0.000042561 0.000062297 4 6 0.000028086 0.000028192 -0.000029757 5 6 -0.000019544 -0.000023815 -0.000000040 6 6 0.000012475 -0.000016942 0.000058572 7 1 -0.000003032 -0.000003000 0.000001801 8 1 0.000005500 0.000007986 0.000004217 9 1 0.000006892 0.000004133 0.000021936 10 6 0.000006056 0.000006371 0.000001806 11 6 -0.000017546 -0.000032281 -0.000012321 12 1 0.000001456 0.000000281 0.000005432 13 1 -0.000006056 0.000001286 -0.000024610 14 6 0.000000621 0.000011813 0.000007286 15 6 0.000011769 -0.000003170 -0.000008003 16 1 -0.000000062 0.000012534 0.000001599 17 1 -0.000000695 -0.000001065 0.000002535 18 1 -0.000005045 0.000000122 0.000000340 19 1 0.000007247 -0.000007662 0.000020469 20 1 -0.000007012 0.000006616 -0.000012726 21 1 0.000007801 -0.000008702 0.000011904 22 1 -0.000002756 0.000000803 0.000009208 23 1 0.000004729 0.000002358 -0.000011811 24 1 0.000001164 0.000010883 -0.000004905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083885 RMS 0.000019803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053212 RMS 0.000007221 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00065 0.00163 0.00564 0.00613 0.00972 Eigenvalues --- 0.01337 0.01836 0.01957 0.02131 0.02580 Eigenvalues --- 0.02701 0.03037 0.03061 0.03085 0.03144 Eigenvalues --- 0.03439 0.03712 0.03802 0.03987 0.04096 Eigenvalues --- 0.04265 0.04810 0.05131 0.05498 0.06460 Eigenvalues --- 0.06791 0.06992 0.07094 0.07877 0.08426 Eigenvalues --- 0.09673 0.10156 0.10444 0.10768 0.10937 Eigenvalues --- 0.11014 0.11877 0.13998 0.14341 0.15501 Eigenvalues --- 0.16975 0.22732 0.23906 0.25067 0.25235 Eigenvalues --- 0.25363 0.25402 0.25415 0.25447 0.25791 Eigenvalues --- 0.26149 0.26600 0.27226 0.27309 0.28086 Eigenvalues --- 0.28313 0.30923 0.31808 0.34656 0.35158 Eigenvalues --- 0.37692 0.38574 0.40980 0.44955 0.67634 Eigenvalues --- 0.72696 Angle between quadratic step and forces= 58.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013476 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90218 0.00001 0.00000 0.00004 0.00004 2.90221 R2 2.90650 -0.00003 0.00000 -0.00011 -0.00011 2.90638 R3 2.09001 -0.00001 0.00000 -0.00004 -0.00004 2.08998 R4 2.09055 0.00001 0.00000 0.00004 0.00004 2.09060 R5 2.91661 -0.00005 0.00000 -0.00027 -0.00027 2.91634 R6 2.08802 0.00000 0.00000 0.00001 0.00001 2.08803 R7 2.09260 0.00001 0.00000 0.00008 0.00008 2.09269 R8 2.94475 0.00000 0.00000 0.00003 0.00003 2.94478 R9 2.84874 0.00001 0.00000 0.00004 0.00004 2.84879 R10 2.11738 0.00001 0.00000 0.00006 0.00006 2.11744 R11 2.92046 0.00001 0.00000 0.00008 0.00008 2.92054 R12 2.84858 -0.00002 0.00000 -0.00007 -0.00007 2.84851 R13 2.12154 -0.00002 0.00000 -0.00010 -0.00010 2.12144 R14 2.89544 -0.00001 0.00000 -0.00005 -0.00005 2.89539 R15 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 R16 2.09386 0.00000 0.00000 -0.00001 -0.00001 2.09384 R17 2.09147 0.00002 0.00000 0.00013 0.00013 2.09160 R18 2.08943 -0.00001 0.00000 -0.00003 -0.00003 2.08940 R19 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R20 2.53367 0.00000 0.00000 0.00000 0.00000 2.53367 R21 2.53416 0.00000 0.00000 0.00001 0.00001 2.53417 R22 2.05624 0.00001 0.00000 0.00005 0.00005 2.05629 R23 2.76396 0.00001 0.00000 0.00003 0.00003 2.76399 R24 2.05539 0.00000 0.00000 -0.00001 -0.00001 2.05538 R25 2.05580 -0.00001 0.00000 -0.00002 -0.00002 2.05577 A1 1.96170 0.00000 0.00000 0.00000 0.00000 1.96171 A2 1.91974 0.00000 0.00000 -0.00005 -0.00005 1.91969 A3 1.90425 0.00000 0.00000 -0.00003 -0.00003 1.90422 A4 1.90885 0.00000 0.00000 0.00004 0.00004 1.90890 A5 1.91819 0.00000 0.00000 -0.00001 -0.00001 1.91818 A6 1.84765 0.00000 0.00000 0.00005 0.00005 1.84770 A7 1.94561 0.00000 0.00000 0.00008 0.00008 1.94570 A8 1.91821 0.00000 0.00000 0.00009 0.00009 1.91830 A9 1.92153 0.00000 0.00000 -0.00007 -0.00007 1.92145 A10 1.92453 0.00000 0.00000 0.00017 0.00017 1.92470 A11 1.90171 0.00000 0.00000 0.00005 0.00005 1.90176 A12 1.84981 -0.00001 0.00000 -0.00035 -0.00035 1.84946 A13 1.94545 0.00001 0.00000 0.00009 0.00009 1.94554 A14 1.90227 0.00000 0.00000 0.00003 0.00003 1.90229 A15 1.88426 0.00000 0.00000 0.00011 0.00011 1.88436 A16 1.98297 0.00000 0.00000 -0.00007 -0.00007 1.98290 A17 1.86367 -0.00001 0.00000 -0.00015 -0.00015 1.86352 A18 1.88138 0.00000 0.00000 0.00000 0.00000 1.88138 A19 1.94467 -0.00001 0.00000 -0.00005 -0.00005 1.94462 A20 1.99152 0.00001 0.00000 -0.00001 -0.00001 1.99151 A21 1.86107 0.00000 0.00000 0.00001 0.00001 1.86107 A22 1.91644 0.00000 0.00000 -0.00004 -0.00004 1.91641 A23 1.88844 0.00001 0.00000 0.00006 0.00006 1.88850 A24 1.85605 0.00000 0.00000 0.00004 0.00004 1.85608 A25 1.95005 0.00000 0.00000 0.00008 0.00008 1.95013 A26 1.91385 0.00000 0.00000 -0.00003 -0.00003 1.91382 A27 1.91689 -0.00001 0.00000 -0.00006 -0.00006 1.91683 A28 1.92294 0.00000 0.00000 0.00001 0.00001 1.92295 A29 1.90604 0.00001 0.00000 0.00008 0.00008 1.90613 A30 1.85149 0.00000 0.00000 -0.00010 -0.00010 1.85139 A31 1.94640 0.00000 0.00000 0.00008 0.00008 1.94647 A32 1.91710 0.00000 0.00000 -0.00001 -0.00001 1.91709 A33 1.91798 0.00001 0.00000 0.00010 0.00010 1.91807 A34 1.91384 0.00000 0.00000 -0.00007 -0.00007 1.91377 A35 1.91813 0.00000 0.00000 0.00003 0.00003 1.91817 A36 1.84786 0.00000 0.00000 -0.00014 -0.00014 1.84772 A37 2.00618 0.00000 0.00000 -0.00005 -0.00005 2.00613 A38 2.14906 0.00000 0.00000 0.00001 0.00001 2.14907 A39 2.12770 0.00000 0.00000 0.00003 0.00003 2.12774 A40 2.14189 0.00000 0.00000 0.00002 0.00002 2.14191 A41 2.01546 0.00000 0.00000 0.00006 0.00006 2.01551 A42 2.12539 -0.00001 0.00000 -0.00008 -0.00008 2.12531 A43 2.10840 0.00000 0.00000 -0.00003 -0.00003 2.10836 A44 2.13375 0.00000 0.00000 0.00002 0.00002 2.13377 A45 2.04103 0.00000 0.00000 0.00001 0.00001 2.04104 A46 2.10847 0.00000 0.00000 -0.00002 -0.00002 2.10845 A47 2.13372 0.00000 0.00000 0.00002 0.00002 2.13374 A48 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 D1 -0.58730 0.00000 0.00000 0.00011 0.00011 -0.58719 D2 -2.72658 -0.00001 0.00000 -0.00023 -0.00023 -2.72681 D3 1.52533 0.00000 0.00000 0.00018 0.00018 1.52552 D4 1.54405 0.00000 0.00000 0.00013 0.00013 1.54418 D5 -0.59523 -0.00001 0.00000 -0.00021 -0.00021 -0.59543 D6 -2.62650 0.00000 0.00000 0.00020 0.00020 -2.62629 D7 -2.71959 0.00000 0.00000 0.00014 0.00014 -2.71944 D8 1.42432 -0.00001 0.00000 -0.00020 -0.00020 1.42412 D9 -0.60695 0.00000 0.00000 0.00021 0.00021 -0.60674 D10 -0.47102 0.00000 0.00000 -0.00001 -0.00001 -0.47103 D11 1.65445 0.00000 0.00000 -0.00005 -0.00005 1.65441 D12 -2.60254 0.00000 0.00000 -0.00017 -0.00017 -2.60271 D13 -2.60854 0.00000 0.00000 0.00003 0.00003 -2.60851 D14 -0.48306 0.00000 0.00000 -0.00001 -0.00001 -0.48307 D15 1.54313 0.00000 0.00000 -0.00013 -0.00013 1.54300 D16 1.65334 0.00000 0.00000 -0.00005 -0.00005 1.65329 D17 -2.50437 0.00000 0.00000 -0.00009 -0.00009 -2.50446 D18 -0.47818 0.00000 0.00000 -0.00021 -0.00021 -0.47839 D19 1.09460 0.00000 0.00000 -0.00009 -0.00009 1.09450 D20 -2.98602 -0.00001 0.00000 -0.00010 -0.00010 -2.98612 D21 -0.94698 0.00000 0.00000 -0.00002 -0.00002 -0.94700 D22 -3.05294 0.00001 0.00000 0.00020 0.00020 -3.05274 D23 -0.85037 0.00000 0.00000 0.00020 0.00020 -0.85018 D24 1.18867 0.00001 0.00000 0.00027 0.00027 1.18894 D25 -1.02957 0.00000 0.00000 -0.00009 -0.00009 -1.02966 D26 1.17300 -0.00001 0.00000 -0.00010 -0.00010 1.17291 D27 -3.07114 0.00000 0.00000 -0.00002 -0.00002 -3.07116 D28 -0.45953 0.00000 0.00000 -0.00006 -0.00006 -0.45960 D29 1.72296 0.00000 0.00000 -0.00016 -0.00016 1.72280 D30 -2.51661 0.00000 0.00000 -0.00012 -0.00012 -2.51673 D31 -2.61698 0.00000 0.00000 -0.00012 -0.00012 -2.61710 D32 -0.43449 0.00000 0.00000 -0.00022 -0.00022 -0.43470 D33 1.60912 0.00000 0.00000 -0.00017 -0.00017 1.60895 D34 1.59450 0.00000 0.00000 0.00002 0.00002 1.59452 D35 -2.50619 0.00000 0.00000 -0.00007 -0.00007 -2.50627 D36 -0.46258 0.00000 0.00000 -0.00003 -0.00003 -0.46261 D37 1.23604 0.00000 0.00000 0.00000 0.00000 1.23604 D38 -1.88229 0.00000 0.00000 0.00004 0.00004 -1.88224 D39 -2.86635 0.00000 0.00000 0.00009 0.00009 -2.86626 D40 0.29850 0.00000 0.00000 0.00013 0.00013 0.29864 D41 -0.80483 -0.00001 0.00000 -0.00014 -0.00014 -0.80497 D42 2.36002 -0.00001 0.00000 -0.00010 -0.00010 2.35992 D43 -0.59553 0.00000 0.00000 0.00019 0.00019 -0.59534 D44 -2.73274 0.00000 0.00000 0.00013 0.00013 -2.73261 D45 1.52237 0.00000 0.00000 0.00031 0.00031 1.52268 D46 -2.81934 0.00000 0.00000 0.00026 0.00026 -2.81907 D47 1.32663 0.00000 0.00000 0.00021 0.00021 1.32684 D48 -0.70144 0.00000 0.00000 0.00038 0.00038 -0.70106 D49 1.44498 0.00000 0.00000 0.00021 0.00021 1.44518 D50 -0.69224 0.00000 0.00000 0.00015 0.00015 -0.69209 D51 -2.72031 0.00000 0.00000 0.00033 0.00033 -2.71999 D52 0.33082 0.00000 0.00000 0.00014 0.00014 0.33096 D53 -2.84248 0.00000 0.00000 0.00006 0.00006 -2.84242 D54 2.52821 0.00000 0.00000 0.00004 0.00004 2.52825 D55 -0.64509 -0.00001 0.00000 -0.00004 -0.00004 -0.64513 D56 -1.71568 0.00000 0.00000 0.00011 0.00011 -1.71557 D57 1.39420 0.00000 0.00000 0.00003 0.00003 1.39423 D58 1.11084 -0.00001 0.00000 -0.00018 -0.00018 1.11066 D59 -1.01652 -0.00001 0.00000 -0.00018 -0.00018 -1.01670 D60 -3.04091 0.00000 0.00000 0.00001 0.00001 -3.04090 D61 -3.04034 0.00000 0.00000 -0.00015 -0.00015 -3.04049 D62 1.11549 0.00000 0.00000 -0.00015 -0.00015 1.11534 D63 -0.90891 0.00000 0.00000 0.00004 0.00004 -0.90886 D64 -1.01332 0.00000 0.00000 -0.00022 -0.00022 -1.01354 D65 -3.14068 0.00000 0.00000 -0.00022 -0.00022 -3.14090 D66 1.11811 0.00000 0.00000 -0.00002 -0.00002 1.11808 D67 -0.00653 0.00000 0.00000 0.00006 0.00006 -0.00648 D68 3.13200 0.00000 0.00000 0.00001 0.00001 3.13201 D69 -3.12328 0.00000 0.00000 0.00011 0.00011 -3.12318 D70 0.01525 0.00000 0.00000 0.00006 0.00006 0.01531 D71 -0.03877 0.00000 0.00000 0.00007 0.00007 -0.03870 D72 3.10929 0.00000 0.00000 0.00009 0.00009 3.10938 D73 3.13650 0.00000 0.00000 0.00015 0.00015 3.13665 D74 0.00137 0.00000 0.00000 0.00017 0.00017 0.00154 D75 -0.14232 0.00000 0.00000 -0.00017 -0.00017 -0.14250 D76 3.00217 0.00000 0.00000 -0.00013 -0.00013 3.00205 D77 2.99314 0.00000 0.00000 -0.00020 -0.00020 2.99294 D78 -0.14555 0.00000 0.00000 -0.00015 -0.00015 -0.14570 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-3.483898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5381 -DE/DX = 0.0 ! ! R3 R(1,8) 1.106 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1063 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5434 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.1049 -DE/DX = 0.0 ! ! R7 R(2,21) 1.1074 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5583 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5075 -DE/DX = 0.0 ! ! R10 R(3,20) 1.1205 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5454 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,19) 1.1227 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R15 R(5,12) 1.105 -DE/DX = 0.0 ! ! R16 R(5,24) 1.108 -DE/DX = 0.0 ! ! R17 R(6,13) 1.1068 -DE/DX = 0.0 ! ! R18 R(6,23) 1.1057 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0879 -DE/DX = 0.0 ! ! R20 R(10,15) 1.3408 -DE/DX = 0.0 ! ! R21 R(11,14) 1.341 -DE/DX = 0.0 ! ! R22 R(11,16) 1.0881 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4626 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0877 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3973 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.9929 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.1056 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.3693 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.9042 -DE/DX = 0.0 ! ! A6 A(8,1,22) 105.8624 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4755 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.9055 -DE/DX = 0.0 ! ! A9 A(1,2,21) 110.0953 -DE/DX = 0.0 ! ! A10 A(3,2,9) 110.2674 -DE/DX = 0.0 ! ! A11 A(3,2,21) 108.96 -DE/DX = 0.0 ! ! A12 A(9,2,21) 105.9863 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4659 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.9918 -DE/DX = 0.0 ! ! A15 A(2,3,20) 107.9599 -DE/DX = 0.0 ! ! A16 A(4,3,10) 113.6157 -DE/DX = 0.0 ! ! A17 A(4,3,20) 106.7806 -DE/DX = 0.0 ! ! A18 A(10,3,20) 107.7952 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4211 -DE/DX = 0.0 ! ! A20 A(3,4,11) 114.1056 -DE/DX = 0.0 ! ! A21 A(3,4,19) 106.6313 -DE/DX = 0.0 ! ! A22 A(5,4,11) 109.8042 -DE/DX = 0.0 ! ! A23 A(5,4,19) 108.1998 -DE/DX = 0.0 ! ! A24 A(11,4,19) 106.3436 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.7297 -DE/DX = 0.0 ! ! A26 A(4,5,12) 109.6554 -DE/DX = 0.0 ! ! A27 A(4,5,24) 109.8298 -DE/DX = 0.0 ! ! A28 A(6,5,12) 110.1761 -DE/DX = 0.0 ! ! A29 A(6,5,24) 109.2082 -DE/DX = 0.0 ! ! A30 A(12,5,24) 106.0827 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.5204 -DE/DX = 0.0 ! ! A32 A(1,6,13) 109.8417 -DE/DX = 0.0 ! ! A33 A(1,6,23) 109.892 -DE/DX = 0.0 ! ! A34 A(5,6,13) 109.6551 -DE/DX = 0.0 ! ! A35 A(5,6,23) 109.901 -DE/DX = 0.0 ! ! A36 A(13,6,23) 105.8747 -DE/DX = 0.0 ! ! A37 A(3,10,7) 114.9455 -DE/DX = 0.0 ! ! A38 A(3,10,15) 123.1322 -DE/DX = 0.0 ! ! A39 A(7,10,15) 121.9085 -DE/DX = 0.0 ! ! A40 A(4,11,14) 122.7212 -DE/DX = 0.0 ! ! A41 A(4,11,16) 115.4772 -DE/DX = 0.0 ! ! A42 A(14,11,16) 121.7759 -DE/DX = 0.0 ! ! A43 A(11,14,15) 120.8022 -DE/DX = 0.0 ! ! A44 A(11,14,17) 122.2547 -DE/DX = 0.0 ! ! A45 A(15,14,17) 116.9422 -DE/DX = 0.0 ! ! A46 A(10,15,14) 120.8065 -DE/DX = 0.0 ! ! A47 A(10,15,18) 122.2532 -DE/DX = 0.0 ! ! A48 A(14,15,18) 116.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.6501 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -156.2218 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 87.3951 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 88.4677 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -34.104 -DE/DX = 0.0 ! ! D6 D(8,1,2,21) -150.4872 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -155.8209 -DE/DX = 0.0 ! ! D8 D(22,1,2,9) 81.6075 -DE/DX = 0.0 ! ! D9 D(22,1,2,21) -34.7757 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -26.9875 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) 94.7933 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -149.1147 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -149.4581 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -27.6774 -DE/DX = 0.0 ! ! D15 D(8,1,6,23) 88.4147 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 94.7296 -DE/DX = 0.0 ! ! D17 D(22,1,6,13) -143.4897 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) -27.3976 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 62.7157 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -171.0865 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) -54.2578 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -174.9206 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) -48.7228 -DE/DX = 0.0 ! ! D24 D(9,2,3,20) 68.1059 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) -58.9897 -DE/DX = 0.0 ! ! D26 D(21,2,3,10) 67.208 -DE/DX = 0.0 ! ! D27 D(21,2,3,20) -175.9633 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -26.3293 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 98.7183 -DE/DX = 0.0 ! ! D30 D(2,3,4,19) -144.1914 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) -149.9419 -DE/DX = 0.0 ! ! D32 D(10,3,4,11) -24.8942 -DE/DX = 0.0 ! ! D33 D(10,3,4,19) 92.196 -DE/DX = 0.0 ! ! D34 D(20,3,4,5) 91.3581 -DE/DX = 0.0 ! ! D35 D(20,3,4,11) -143.5943 -DE/DX = 0.0 ! ! D36 D(20,3,4,19) -26.504 -DE/DX = 0.0 ! ! D37 D(2,3,10,7) 70.8202 -DE/DX = 0.0 ! ! D38 D(2,3,10,15) -107.8472 -DE/DX = 0.0 ! ! D39 D(4,3,10,7) -164.2297 -DE/DX = 0.0 ! ! D40 D(4,3,10,15) 17.103 -DE/DX = 0.0 ! ! D41 D(20,3,10,7) -46.1135 -DE/DX = 0.0 ! ! D42 D(20,3,10,15) 135.2192 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -34.1213 -DE/DX = 0.0 ! ! D44 D(3,4,5,12) -156.5747 -DE/DX = 0.0 ! ! D45 D(3,4,5,24) 87.2252 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -161.5361 -DE/DX = 0.0 ! ! D47 D(11,4,5,12) 76.0104 -DE/DX = 0.0 ! ! D48 D(11,4,5,24) -40.1897 -DE/DX = 0.0 ! ! D49 D(19,4,5,6) 82.7911 -DE/DX = 0.0 ! ! D50 D(19,4,5,12) -39.6624 -DE/DX = 0.0 ! ! D51 D(19,4,5,24) -155.8625 -DE/DX = 0.0 ! ! D52 D(3,4,11,14) 18.9548 -DE/DX = 0.0 ! ! D53 D(3,4,11,16) -162.8622 -DE/DX = 0.0 ! ! D54 D(5,4,11,14) 144.8559 -DE/DX = 0.0 ! ! D55 D(5,4,11,16) -36.9611 -DE/DX = 0.0 ! ! D56 D(19,4,11,14) -98.3013 -DE/DX = 0.0 ! ! D57 D(19,4,11,16) 79.8817 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 63.6465 -DE/DX = 0.0 ! ! D59 D(4,5,6,13) -58.2422 -DE/DX = 0.0 ! ! D60 D(4,5,6,23) -174.2315 -DE/DX = 0.0 ! ! D61 D(12,5,6,1) -174.1984 -DE/DX = 0.0 ! ! D62 D(12,5,6,13) 63.9129 -DE/DX = 0.0 ! ! D63 D(12,5,6,23) -52.0764 -DE/DX = 0.0 ! ! D64 D(24,5,6,1) -58.0592 -DE/DX = 0.0 ! ! D65 D(24,5,6,13) -179.9479 -DE/DX = 0.0 ! ! D66 D(24,5,6,23) 64.0628 -DE/DX = 0.0 ! ! D67 D(3,10,15,14) -0.3743 -DE/DX = 0.0 ! ! D68 D(3,10,15,18) 179.4504 -DE/DX = 0.0 ! ! D69 D(7,10,15,14) -178.9508 -DE/DX = 0.0 ! ! D70 D(7,10,15,18) 0.8738 -DE/DX = 0.0 ! ! D71 D(4,11,14,15) -2.2213 -DE/DX = 0.0 ! ! D72 D(4,11,14,17) 178.149 -DE/DX = 0.0 ! ! D73 D(16,11,14,15) 179.7083 -DE/DX = 0.0 ! ! D74 D(16,11,14,17) 0.0785 -DE/DX = 0.0 ! ! D75 D(11,14,15,10) -8.1545 -DE/DX = 0.0 ! ! D76 D(11,14,15,18) 172.0119 -DE/DX = 0.0 ! ! D77 D(17,14,15,10) 171.4943 -DE/DX = 0.0 ! ! 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hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:16:30 2018.