Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2564. 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 21-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(c).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.71137 -3.14546 -0.88377 H -4.75856 -3.4505 0.14663 C -3.47922 -3.20285 -1.52141 H -2.59968 -3.53941 -1.00875 H -3.37203 -2.91084 -2.54935 C -5.8866 -2.72019 -1.48881 H -5.89967 -2.40407 -2.51513 H -6.81424 -2.69441 -0.9517 C -4.36271 -0.60517 -1.9546 H -4.27668 -0.31136 -2.98575 C -3.21244 -1.03003 -1.3031 H -2.2662 -1.06628 -1.80608 H -3.23812 -1.33529 -0.27374 C -5.61673 -0.53467 -1.36251 H -5.76252 -0.81519 -0.33611 H -6.47534 -0.19907 -1.91007 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.27D+00. Add virtual bond connecting atoms H12 and H5 Dist= 4.30D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.27D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.17D+00. The following ModRedundant input section has been read: B 6 14 F B 3 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 Frozen ! ! R7 R(3,13) 2.2589 estimate D2E/DX2 ! ! R8 R(5,11) 2.2619 estimate D2E/DX2 ! ! R9 R(5,12) 2.2755 estimate D2E/DX2 ! ! R10 R(6,7) 1.074 estimate D2E/DX2 ! ! R11 R(6,8) 1.0722 estimate D2E/DX2 ! ! R12 R(6,14) 2.2057 Frozen ! ! R13 R(9,10) 1.0756 estimate D2E/DX2 ! ! R14 R(9,11) 1.3885 estimate D2E/DX2 ! ! R15 R(9,14) 1.3886 estimate D2E/DX2 ! ! R16 R(11,12) 1.0722 estimate D2E/DX2 ! ! R17 R(11,13) 1.074 estimate D2E/DX2 ! ! R18 R(14,15) 1.074 estimate D2E/DX2 ! ! R19 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8465 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8482 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3053 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.42 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.122 estimate D2E/DX2 ! ! A6 A(1,3,11) 91.2156 estimate D2E/DX2 ! ! A7 A(1,3,13) 78.8663 estimate D2E/DX2 ! ! A8 A(4,3,5) 117.4581 estimate D2E/DX2 ! ! A9 A(4,3,11) 99.3861 estimate D2E/DX2 ! ! A10 A(4,3,13) 84.7135 estimate D2E/DX2 ! ! A11 A(5,3,13) 107.0506 estimate D2E/DX2 ! ! A12 A(3,5,12) 87.4937 estimate D2E/DX2 ! ! A13 A(1,6,7) 121.1209 estimate D2E/DX2 ! ! A14 A(1,6,8) 121.4215 estimate D2E/DX2 ! ! A15 A(1,6,14) 100.0763 estimate D2E/DX2 ! ! A16 A(7,6,8) 117.4576 estimate D2E/DX2 ! ! A17 A(7,6,14) 76.3822 estimate D2E/DX2 ! ! A18 A(8,6,14) 93.0579 estimate D2E/DX2 ! ! A19 A(10,9,11) 117.8465 estimate D2E/DX2 ! ! A20 A(10,9,14) 117.8482 estimate D2E/DX2 ! ! A21 A(11,9,14) 124.3053 estimate D2E/DX2 ! ! A22 A(3,11,9) 98.9272 estimate D2E/DX2 ! ! A23 A(3,11,12) 91.5513 estimate D2E/DX2 ! ! A24 A(5,11,9) 86.4145 estimate D2E/DX2 ! ! A25 A(5,11,13) 106.8613 estimate D2E/DX2 ! ! A26 A(9,11,12) 121.42 estimate D2E/DX2 ! ! A27 A(9,11,13) 121.122 estimate D2E/DX2 ! ! A28 A(12,11,13) 117.4581 estimate D2E/DX2 ! ! A29 A(6,14,9) 92.0498 estimate D2E/DX2 ! ! A30 A(6,14,15) 77.2507 estimate D2E/DX2 ! ! A31 A(6,14,16) 100.5392 estimate D2E/DX2 ! ! A32 A(9,14,15) 121.1209 estimate D2E/DX2 ! ! A33 A(9,14,16) 121.4215 estimate D2E/DX2 ! ! A34 A(15,14,16) 117.4576 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -101.7777 estimate D2E/DX2 ! ! D4 D(2,1,3,13) -76.6875 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,3,11) 78.2223 estimate D2E/DX2 ! ! D8 D(6,1,3,13) 103.3125 estimate D2E/DX2 ! ! D9 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,14) 99.9071 estimate D2E/DX2 ! ! D12 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D14 D(3,1,6,14) -80.0929 estimate D2E/DX2 ! ! D15 D(1,3,5,12) 108.4268 estimate D2E/DX2 ! ! D16 D(4,3,5,12) -71.5732 estimate D2E/DX2 ! ! D17 D(13,3,5,12) 21.3366 estimate D2E/DX2 ! ! D18 D(1,3,11,9) -57.1624 estimate D2E/DX2 ! ! D19 D(1,3,11,12) -179.3131 estimate D2E/DX2 ! ! D20 D(4,3,11,9) -179.3036 estimate D2E/DX2 ! ! D21 D(4,3,11,12) 58.5457 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 52.3982 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -69.0785 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 174.8965 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -67.4087 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 171.1146 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 55.0896 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 175.0645 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 53.5878 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -62.4372 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -97.3581 estimate D2E/DX2 ! ! D32 D(10,9,11,5) -72.443 estimate D2E/DX2 ! ! D33 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D34 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D35 D(14,9,11,3) 82.6419 estimate D2E/DX2 ! ! D36 D(14,9,11,5) 107.557 estimate D2E/DX2 ! ! D37 D(14,9,11,12) -180.0 estimate D2E/DX2 ! ! D38 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D39 D(10,9,14,6) 103.6708 estimate D2E/DX2 ! ! D40 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D41 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D42 D(11,9,14,6) -76.3292 estimate D2E/DX2 ! ! D43 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D44 D(11,9,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.711370 -3.145464 -0.883773 2 1 0 -4.758556 -3.450504 0.146626 3 6 0 -3.479222 -3.202855 -1.521411 4 1 0 -2.599682 -3.539407 -1.008748 5 1 0 -3.372025 -2.910845 -2.549353 6 6 0 -5.886598 -2.720194 -1.488809 7 1 0 -5.899672 -2.404068 -2.515132 8 1 0 -6.814236 -2.694413 -0.951697 9 6 0 -4.362712 -0.605175 -1.954596 10 1 0 -4.276678 -0.311359 -2.985745 11 6 0 -3.212444 -1.030029 -1.303101 12 1 0 -2.266202 -1.066282 -1.806083 13 1 0 -3.238122 -1.335292 -0.273741 14 6 0 -5.616726 -0.534669 -1.362512 15 1 0 -5.762521 -0.815186 -0.336111 16 1 0 -6.475341 -0.199070 -1.910069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.778721 3.559175 2.777795 3.551425 2.579013 10 H 3.555193 4.460739 3.337808 4.140184 2.786783 11 C 2.626343 3.217277 2.200000 2.599826 2.261875 12 H 3.339536 3.963511 2.473338 2.619790 2.275457 13 H 2.412327 2.638665 2.258894 2.409557 2.771048 14 C 2.804481 3.393531 3.422482 4.272722 3.477569 15 H 2.614393 2.861099 3.509894 4.228164 3.873590 16 H 3.584148 4.212977 4.260341 5.195282 4.170489 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.648111 2.431556 3.373528 0.000000 10 H 3.261157 2.689799 4.031811 1.075639 0.000000 11 C 3.168950 3.252414 3.983285 1.388547 2.116689 12 H 3.992913 3.936309 4.905650 2.151751 2.450210 13 H 3.226263 3.640051 3.885283 2.150127 3.079286 14 C 2.205743 2.214327 2.503456 1.388555 2.116715 15 H 2.230059 2.700276 2.239764 2.150131 3.079308 16 H 2.623003 2.357862 2.694450 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.132257 0.755965 0.282610 2 1 0 -1.534310 1.050887 1.235696 3 6 0 -1.632150 -0.399738 -0.302643 4 1 0 -2.394209 -0.983553 0.174963 5 1 0 -1.268476 -0.742597 -1.253229 6 6 0 -0.147491 1.555978 -0.281570 7 1 0 0.290360 1.310823 -1.231113 8 1 0 0.204970 2.440281 0.211832 9 6 0 1.120982 -0.768558 -0.283111 10 1 0 1.496069 -1.093599 -1.237394 11 6 0 0.140704 -1.540857 0.325717 12 1 0 -0.234300 -2.433312 -0.135343 13 1 0 -0.270883 -1.265244 1.278639 14 6 0 1.648892 0.395736 0.258938 15 1 0 1.312650 0.768104 1.208533 16 1 0 2.406051 0.957058 -0.252229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877008 3.8235511 2.3899879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8815919156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724573. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.571763250 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0018 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17601 -11.17456 -11.16766 -11.16524 -11.15815 Alpha occ. eigenvalues -- -11.15793 -1.09703 -1.03157 -0.95372 -0.87340 Alpha occ. eigenvalues -- -0.76795 -0.74946 -0.65822 -0.64180 -0.61469 Alpha occ. eigenvalues -- -0.58371 -0.54040 -0.52264 -0.51020 -0.50021 Alpha occ. eigenvalues -- -0.46471 -0.30841 -0.27227 Alpha virt. eigenvalues -- 0.12904 0.18146 0.27215 0.28210 0.29005 Alpha virt. eigenvalues -- 0.29625 0.32641 0.35561 0.36810 0.37345 Alpha virt. eigenvalues -- 0.38719 0.39311 0.41625 0.53049 0.55337 Alpha virt. eigenvalues -- 0.58372 0.59487 0.87067 0.89851 0.92972 Alpha virt. eigenvalues -- 0.93339 0.98544 1.01470 1.01918 1.05881 Alpha virt. eigenvalues -- 1.06372 1.07677 1.12625 1.16830 1.19128 Alpha virt. eigenvalues -- 1.21821 1.28854 1.30977 1.32015 1.34332 Alpha virt. eigenvalues -- 1.36609 1.37230 1.41396 1.42129 1.43027 Alpha virt. eigenvalues -- 1.48724 1.56058 1.63288 1.64644 1.72495 Alpha virt. eigenvalues -- 1.74331 1.83861 2.05721 2.19544 2.26467 Alpha virt. eigenvalues -- 2.64290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312973 0.404552 0.439178 -0.046932 -0.049180 0.450840 2 H 0.404552 0.453209 -0.039394 -0.001232 0.001796 -0.038002 3 C 0.439178 -0.039394 5.352567 0.391134 0.400017 -0.092449 4 H -0.046932 -0.001232 0.391134 0.455569 -0.020394 0.002309 5 H -0.049180 0.001796 0.400017 -0.020394 0.447000 0.001706 6 C 0.450840 -0.038002 -0.092449 0.002309 0.001706 5.376617 7 H -0.050298 0.001807 0.001731 0.000004 0.001307 0.404687 8 H -0.047006 -0.001293 0.002335 -0.000044 0.000000 0.393200 9 C -0.049822 0.000244 -0.035318 0.000873 -0.006084 -0.053113 10 H 0.000257 0.000002 0.000164 -0.000006 0.000509 0.000340 11 C -0.055471 0.000226 0.047738 -0.003727 -0.017505 -0.019843 12 H 0.001061 -0.000013 -0.006507 -0.000275 -0.001322 0.000185 13 H -0.010567 0.000487 -0.019899 -0.000568 0.001401 0.000664 14 C -0.032958 0.000231 -0.009330 0.000027 0.000291 0.039464 15 H -0.005744 0.000409 0.000271 0.000000 0.000022 -0.017514 16 H 0.000841 -0.000006 0.000024 0.000000 0.000000 -0.003601 7 8 9 10 11 12 1 C -0.050298 -0.047006 -0.049822 0.000257 -0.055471 0.001061 2 H 0.001807 -0.001293 0.000244 0.000002 0.000226 -0.000013 3 C 0.001731 0.002335 -0.035318 0.000164 0.047738 -0.006507 4 H 0.000004 -0.000044 0.000873 -0.000006 -0.003727 -0.000275 5 H 0.001307 0.000000 -0.006084 0.000509 -0.017505 -0.001322 6 C 0.404687 0.393200 -0.053113 0.000340 -0.019843 0.000185 7 H 0.453085 -0.020381 -0.010805 0.000428 0.000641 -0.000006 8 H -0.020381 0.459755 0.001110 -0.000012 0.000181 0.000000 9 C -0.010805 0.001110 5.312564 0.404489 0.445416 -0.046864 10 H 0.000428 -0.000012 0.404489 0.453286 -0.038334 -0.001268 11 C 0.000641 0.000181 0.445416 -0.038334 5.375587 0.392464 12 H -0.000006 0.000000 -0.046864 -0.001268 0.392464 0.457783 13 H 0.000051 -0.000005 -0.050134 0.001815 0.403528 -0.020174 14 C -0.020507 -0.006013 0.444731 -0.039073 -0.092432 0.002339 15 H 0.001248 -0.001539 -0.049240 0.001790 0.001783 -0.000001 16 H -0.000809 -0.000167 -0.046971 -0.001233 0.002298 -0.000044 13 14 15 16 1 C -0.010567 -0.032958 -0.005744 0.000841 2 H 0.000487 0.000231 0.000409 -0.000006 3 C -0.019899 -0.009330 0.000271 0.000024 4 H -0.000568 0.000027 0.000000 0.000000 5 H 0.001401 0.000291 0.000022 0.000000 6 C 0.000664 0.039464 -0.017514 -0.003601 7 H 0.000051 -0.020507 0.001248 -0.000809 8 H -0.000005 -0.006013 -0.001539 -0.000167 9 C -0.050134 0.444731 -0.049240 -0.046971 10 H 0.001815 -0.039073 0.001790 -0.001233 11 C 0.403528 -0.092432 0.001783 0.002298 12 H -0.020174 0.002339 -0.000001 -0.000044 13 H 0.453002 0.001640 0.001308 0.000006 14 C 0.001640 5.354135 0.400676 0.391659 15 H 0.001308 0.400676 0.445776 -0.020383 16 H 0.000006 0.391659 -0.020383 0.456832 Mulliken charges: 1 1 C -0.261725 2 H 0.216977 3 C -0.432264 4 H 0.223260 5 H 0.240435 6 C -0.445488 7 H 0.237815 8 H 0.219879 9 C -0.261078 10 H 0.216846 11 C -0.442549 12 H 0.222641 13 H 0.237443 14 C -0.434884 15 H 0.241137 16 H 0.221554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044748 3 C 0.031431 6 C 0.012207 9 C -0.044231 11 C 0.017535 14 C 0.027807 Electronic spatial extent (au): = 580.9298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0262 Y= -0.0546 Z= 0.0032 Tot= 0.0606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1327 YY= -39.2615 ZZ= -37.8333 XY= 5.1863 XZ= -3.3372 YZ= 2.7495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7235 YY= 0.1476 ZZ= 1.5759 XY= 5.1863 XZ= -3.3372 YZ= 2.7495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2997 YYY= -0.3441 ZZZ= 0.0170 XYY= 0.0163 XXY= -0.0367 XXZ= -0.1116 XZZ= 0.0417 YZZ= 0.0088 YYZ= 0.1272 XYZ= -0.0532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.2549 YYYY= -326.3185 ZZZZ= -89.2206 XXXY= 23.9489 XXXZ= -18.4128 YYYX= 19.6784 YYYZ= 14.2145 ZZZX= -6.7475 ZZZY= 5.7244 XXYY= -121.3845 XXZZ= -79.0649 YYZZ= -70.5823 XXYZ= 3.2902 YYXZ= -5.1713 ZZXY= 2.4261 N-N= 2.298815919156D+02 E-N=-9.978887463033D+02 KE= 2.311619231442D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016325818 -0.042831464 -0.018547831 2 1 0.000525896 0.001264820 0.000945160 3 6 -0.014234268 0.038552339 0.003077937 4 1 -0.000821333 -0.003663466 -0.001250754 5 1 -0.003580535 -0.024225258 -0.002577966 6 6 0.017221296 0.021178470 0.002254533 7 1 -0.006961381 -0.026976539 -0.002057389 8 1 -0.001384673 -0.008419156 -0.002761367 9 6 0.009997036 0.044501849 0.018537486 10 1 -0.000381803 -0.001313853 -0.000975656 11 6 -0.015166376 -0.026699184 -0.004903208 12 1 0.001738897 0.009758983 0.003159919 13 1 0.006695422 0.025248890 0.001910680 14 6 0.018178393 -0.034216952 -0.000258037 15 1 0.003875219 0.025233688 0.002513311 16 1 0.000624029 0.002606834 0.000933185 ------------------------------------------------------------------- Cartesian Forces: Max 0.044501849 RMS 0.016288199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024827497 RMS 0.007184338 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01222 0.02240 0.02240 0.03049 0.03284 Eigenvalues --- 0.03420 0.03694 0.04623 0.04801 0.05481 Eigenvalues --- 0.05799 0.05911 0.06610 0.07602 0.07685 Eigenvalues --- 0.08343 0.08817 0.09310 0.09909 0.10993 Eigenvalues --- 0.12746 0.14022 0.16000 0.16000 0.16076 Eigenvalues --- 0.20874 0.31564 0.33836 0.34476 0.36526 Eigenvalues --- 0.36526 0.36731 0.36731 0.36949 0.36950 Eigenvalues --- 0.36950 0.41742 0.44536 0.47572 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.64977354D-02 EMin= 1.22169414D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.04875350 RMS(Int)= 0.00266692 Iteration 2 RMS(Cart)= 0.00197841 RMS(Int)= 0.00177585 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00177585 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177585 Iteration 1 RMS(Cart)= 0.00007031 RMS(Int)= 0.00009927 Iteration 2 RMS(Cart)= 0.00003973 RMS(Int)= 0.00011077 Iteration 3 RMS(Cart)= 0.00002263 RMS(Int)= 0.00012570 Iteration 4 RMS(Cart)= 0.00001288 RMS(Int)= 0.00013604 Iteration 5 RMS(Cart)= 0.00000733 RMS(Int)= 0.00014238 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00014612 Iteration 7 RMS(Cart)= 0.00000237 RMS(Int)= 0.00014828 Iteration 8 RMS(Cart)= 0.00000135 RMS(Int)= 0.00014952 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00015023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00052 0.00000 0.00111 0.00111 2.03377 R2 2.62397 -0.01000 0.00000 -0.01572 -0.01547 2.60851 R3 2.62399 -0.01686 0.00000 -0.02962 -0.02995 2.59404 R4 2.02622 -0.00012 0.00000 -0.00026 -0.00026 2.02597 R5 2.02952 -0.00647 0.00000 -0.01992 -0.01968 2.00985 R6 4.15740 0.00102 0.00000 0.00000 0.00001 4.15741 R7 4.26869 0.01217 0.00000 0.13162 0.13043 4.39912 R8 4.27432 0.00590 0.00000 0.06984 0.06909 4.34342 R9 4.29999 0.00848 0.00000 0.11035 0.10964 4.40963 R10 2.02954 -0.00589 0.00000 -0.01241 -0.01241 2.01713 R11 2.02621 -0.00039 0.00000 -0.00081 -0.00081 2.02540 R12 4.16825 0.02483 0.00000 0.00000 0.00000 4.16825 R13 2.03266 0.00055 0.00000 0.00116 0.00116 2.03382 R14 2.62397 -0.01900 0.00000 -0.02983 -0.02947 2.59450 R15 2.62399 -0.01461 0.00000 -0.02505 -0.02529 2.59870 R16 2.02622 -0.00310 0.00000 -0.00309 -0.00323 2.02300 R17 2.02952 -0.00835 0.00000 -0.01664 -0.01633 2.01319 R18 2.02954 -0.00471 0.00000 -0.00993 -0.00993 2.01961 R19 2.02621 -0.00016 0.00000 -0.00034 -0.00034 2.02587 A1 2.05681 0.00054 0.00000 0.00449 0.00429 2.06110 A2 2.05684 0.00106 0.00000 0.00673 0.00649 2.06333 A3 2.16954 -0.00159 0.00000 -0.01123 -0.01302 2.15651 A4 2.11918 -0.00199 0.00000 -0.01092 -0.01230 2.10688 A5 2.11398 0.00529 0.00000 0.02352 0.02132 2.13530 A6 1.59201 0.00924 0.00000 0.05721 0.05710 1.64911 A7 1.37648 0.00978 0.00000 0.06325 0.06299 1.43947 A8 2.05003 -0.00330 0.00000 -0.01260 -0.01429 2.03574 A9 1.73462 -0.00311 0.00000 0.00012 0.00002 1.73464 A10 1.47853 -0.00165 0.00000 0.00209 0.00285 1.48138 A11 1.86838 0.00047 0.00000 0.02472 0.02408 1.89246 A12 1.52705 -0.00036 0.00000 -0.02209 -0.02188 1.50517 A13 2.11396 0.00192 0.00000 0.01383 0.00928 2.12324 A14 2.11920 -0.00251 0.00000 -0.00705 -0.00932 2.10988 A15 1.74666 -0.00915 0.00000 -0.00939 -0.00933 1.73733 A16 2.05002 0.00059 0.00000 -0.00678 -0.01585 2.03417 A17 1.33312 0.01594 0.00000 0.12377 0.12339 1.45651 A18 1.62417 0.01057 0.00000 0.05411 0.05423 1.67840 A19 2.05681 0.00275 0.00000 0.01182 0.01130 2.06811 A20 2.05684 0.00248 0.00000 0.01066 0.01010 2.06694 A21 2.16954 -0.00523 0.00000 -0.02248 -0.02450 2.14504 A22 1.72660 -0.00022 0.00000 0.00192 0.00232 1.72893 A23 1.59787 0.00273 0.00000 0.02874 0.02916 1.62703 A24 1.50822 0.00188 0.00000 0.01108 0.01186 1.52008 A25 1.86508 0.00487 0.00000 0.05955 0.05982 1.92490 A26 2.11918 -0.00139 0.00000 -0.00947 -0.01075 2.10843 A27 2.11398 0.00028 0.00000 0.00574 0.00338 2.11736 A28 2.05003 0.00111 0.00000 0.00373 0.00155 2.05158 A29 1.60657 0.00652 0.00000 0.06055 0.06117 1.66774 A30 1.34828 0.01426 0.00000 0.11232 0.11198 1.46026 A31 1.75474 -0.00364 0.00000 -0.00616 -0.00642 1.74832 A32 2.11396 0.00427 0.00000 0.01180 0.00209 2.11605 A33 2.11920 -0.00309 0.00000 -0.00918 -0.01166 2.10754 A34 2.05002 -0.00119 0.00000 -0.00263 -0.00643 2.04359 D1 0.00000 0.00755 0.00000 0.07090 0.07059 0.07059 D2 3.14159 -0.00356 0.00000 -0.04192 -0.04333 3.09826 D3 -1.77636 0.00572 0.00000 0.03643 0.03695 -1.73941 D4 -1.33845 0.00229 0.00000 0.02190 0.02253 -1.31592 D5 3.14159 0.00217 0.00000 -0.00275 -0.00274 3.13885 D6 0.00000 -0.00895 0.00000 -0.11556 -0.11667 -0.11667 D7 1.36524 0.00033 0.00000 -0.03721 -0.03639 1.32885 D8 1.80314 -0.00310 0.00000 -0.05174 -0.05080 1.75234 D9 3.14159 0.01407 0.00000 0.12829 0.12807 -3.01352 D10 0.00000 -0.00547 0.00000 -0.06929 -0.06916 -0.06916 D11 1.74371 0.00059 0.00000 -0.01215 -0.01262 1.73109 D12 0.00000 0.01946 0.00000 0.20193 0.20149 0.20149 D13 3.14159 -0.00009 0.00000 0.00435 0.00426 -3.13733 D14 -1.39789 0.00598 0.00000 0.06149 0.06080 -1.33708 D15 1.89240 0.00941 0.00000 0.07092 0.07232 1.96472 D16 -1.24919 -0.00128 0.00000 -0.03758 -0.03724 -1.28642 D17 0.37239 -0.00407 0.00000 -0.02607 -0.02613 0.34627 D18 -0.99767 -0.00041 0.00000 0.00312 0.00247 -0.99520 D19 -3.12960 0.00049 0.00000 0.00671 0.00692 -3.12268 D20 -3.12944 0.00010 0.00000 0.00233 0.00216 -3.12728 D21 1.02182 0.00099 0.00000 0.00592 0.00661 1.02843 D22 0.91452 0.00475 0.00000 0.01255 0.01394 0.92846 D23 -1.20565 0.00331 0.00000 0.02597 0.02406 -1.18158 D24 3.05252 0.00257 0.00000 0.01684 0.01647 3.06899 D25 -1.17650 0.00009 0.00000 -0.01155 -0.00839 -1.18489 D26 2.98651 -0.00134 0.00000 0.00188 0.00174 2.98825 D27 0.96150 -0.00208 0.00000 -0.00725 -0.00586 0.95564 D28 3.05545 0.00313 0.00000 0.01689 0.01631 3.07176 D29 0.93528 0.00169 0.00000 0.03031 0.02643 0.96172 D30 -1.08973 0.00095 0.00000 0.02118 0.01884 -1.07090 D31 -1.69922 0.00173 0.00000 0.01692 0.01699 -1.68223 D32 -1.26437 0.00048 0.00000 0.01049 0.01063 -1.25374 D33 0.00000 0.00453 0.00000 0.05026 0.05061 0.05061 D34 -3.14159 -0.00643 0.00000 -0.06699 -0.06790 3.07369 D35 1.44237 -0.00471 0.00000 -0.06921 -0.06886 1.37351 D36 1.87722 -0.00596 0.00000 -0.07565 -0.07522 1.80200 D37 3.14159 -0.00191 0.00000 -0.03587 -0.03524 3.10636 D38 0.00000 -0.01286 0.00000 -0.15312 -0.15375 -0.15375 D39 1.80940 -0.00784 0.00000 -0.05614 -0.05658 1.75282 D40 3.14159 0.01242 0.00000 0.11144 0.11132 -3.03027 D41 0.00000 -0.00710 0.00000 -0.08573 -0.08548 -0.08548 D42 -1.33220 -0.00140 0.00000 0.03000 0.02922 -1.30298 D43 0.00000 0.01886 0.00000 0.19757 0.19712 0.19712 D44 3.14159 -0.00067 0.00000 0.00041 0.00031 -3.14128 Item Value Threshold Converged? Maximum Force 0.019800 0.000450 NO RMS Force 0.006745 0.000300 NO Maximum Displacement 0.250378 0.001800 NO RMS Displacement 0.048677 0.001200 NO Predicted change in Energy=-2.316575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.743521 -3.178081 -0.899542 2 1 0 -4.789508 -3.477958 0.133037 3 6 0 -3.511668 -3.178856 -1.522387 4 1 0 -2.638863 -3.531507 -1.009319 5 1 0 -3.393602 -2.932291 -2.550219 6 6 0 -5.896892 -2.737473 -1.499476 7 1 0 -5.942011 -2.536562 -2.546848 8 1 0 -6.830850 -2.752480 -0.973891 9 6 0 -4.335784 -0.567443 -1.943895 10 1 0 -4.260516 -0.285324 -2.979780 11 6 0 -3.206106 -1.011330 -1.302193 12 1 0 -2.261807 -1.032192 -1.806062 13 1 0 -3.215072 -1.243881 -0.262589 14 6 0 -5.576998 -0.560045 -1.351920 15 1 0 -5.692200 -0.733583 -0.303684 16 1 0 -6.436709 -0.205803 -1.885487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076226 0.000000 3 C 1.380362 2.112526 0.000000 4 H 2.136949 2.435799 1.072097 0.000000 5 H 2.146492 3.073462 1.063565 1.817433 0.000000 6 C 1.372705 2.107063 2.425826 3.389026 2.721851 7 H 2.135776 3.065334 2.714521 3.776863 2.578953 8 H 2.131573 2.432835 3.391108 4.263906 3.785738 9 C 2.841188 3.604249 2.770615 3.540995 2.616838 10 H 3.595654 4.490253 3.325251 4.129186 2.818244 11 C 2.687114 3.263633 2.200004 2.599775 2.298437 12 H 3.403751 4.016360 2.500158 2.650197 2.333475 13 H 2.546173 2.761606 2.327915 2.474441 2.848834 14 C 2.784500 3.367411 3.339583 4.192804 3.439577 15 H 2.688978 2.921844 3.495613 4.201091 3.894199 16 H 3.559973 4.182668 4.186496 5.123633 4.139578 6 7 8 9 10 6 C 0.000000 7 H 1.067422 0.000000 8 H 1.071794 1.819574 0.000000 9 C 2.709907 2.611694 3.455524 0.000000 10 H 3.298797 2.843049 4.088651 1.076250 0.000000 11 C 3.202939 3.370559 4.034620 1.372949 2.110252 12 H 4.026888 4.044230 4.952581 2.129876 2.435214 13 H 3.309511 3.784846 3.981918 2.130811 3.065113 14 C 2.205742 2.338313 2.553786 1.375173 2.111522 15 H 2.342518 2.888758 2.412809 2.134890 3.067922 16 H 2.617205 2.472764 2.733481 2.132623 2.437133 11 12 13 14 15 11 C 0.000000 12 H 1.070523 0.000000 13 H 1.065335 1.826427 0.000000 14 C 2.413972 3.379299 2.689418 0.000000 15 H 2.693478 3.756848 2.529477 1.068731 0.000000 16 H 3.380223 4.256647 3.753712 1.072047 1.826184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.329240 0.408024 0.284825 2 1 0 -1.783223 0.553540 1.249702 3 6 0 -1.410237 -0.844621 -0.289386 4 1 0 -1.966599 -1.629181 0.184235 5 1 0 -1.019670 -1.053656 -1.256305 6 6 0 -0.631536 1.452730 -0.268452 7 1 0 -0.258251 1.410306 -1.267576 8 1 0 -0.594032 2.407636 0.216821 9 6 0 1.327563 -0.419465 -0.288763 10 1 0 1.760441 -0.591626 -1.258966 11 6 0 0.623349 -1.437943 0.304343 12 1 0 0.545791 -2.396826 -0.165282 13 1 0 0.228443 -1.338059 1.288726 14 6 0 1.421432 0.839770 0.255862 15 1 0 1.098359 1.036891 1.255338 16 1 0 1.980753 1.610011 -0.237264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974756 3.7966004 2.3833418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9581687712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988312 -0.005388 -0.003559 -0.152309 Ang= -17.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596151391 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0013 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 -0.001632853 -0.032264153 -0.009365924 2 1 0.000812180 0.001751709 0.000349164 3 6 -0.004504396 0.028325895 0.009553514 4 1 0.000327421 -0.002684859 -0.000910005 5 1 -0.003955512 -0.017688029 -0.008905380 6 6 0.000345911 0.024702572 0.000224859 7 1 -0.002981777 -0.014810925 -0.004096080 8 1 -0.001643663 -0.004669952 -0.001344138 9 6 0.006713146 0.029926863 0.006572434 10 1 -0.000407045 -0.001971462 -0.000283528 11 6 -0.002379201 -0.024468434 -0.005334659 12 1 0.003584559 0.007286675 0.003023708 13 1 0.004973215 0.016383786 0.006289528 14 6 -0.000216720 -0.026439632 -0.000443539 15 1 0.001801710 0.014936327 0.003332393 16 1 -0.000836976 0.001683619 0.001337652 ------------------------------------------------------------------- Cartesian Forces: Max 0.032264153 RMS 0.011472373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011368335 RMS 0.003614890 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.44D-02 DEPred=-2.32D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 5.0454D-01 1.6285D+00 Trust test= 1.05D+00 RLast= 5.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.02225 0.02243 0.02797 0.03097 Eigenvalues --- 0.03354 0.03724 0.04751 0.04849 0.05611 Eigenvalues --- 0.05853 0.06175 0.06639 0.07507 0.07721 Eigenvalues --- 0.08157 0.08684 0.08940 0.09940 0.11229 Eigenvalues --- 0.12937 0.14035 0.15902 0.15959 0.16022 Eigenvalues --- 0.20735 0.31313 0.33934 0.34654 0.36526 Eigenvalues --- 0.36528 0.36730 0.36916 0.36950 0.36950 Eigenvalues --- 0.37092 0.42121 0.44567 0.47558 0.52353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95286975D-03 EMin= 1.19399394D-02 Quartic linear search produced a step of 1.26466. Iteration 1 RMS(Cart)= 0.06485577 RMS(Int)= 0.01660183 Iteration 2 RMS(Cart)= 0.01158974 RMS(Int)= 0.00627891 Iteration 3 RMS(Cart)= 0.00018920 RMS(Int)= 0.00627640 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.00627640 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00627640 Iteration 1 RMS(Cart)= 0.00013479 RMS(Int)= 0.00017984 Iteration 2 RMS(Cart)= 0.00007248 RMS(Int)= 0.00020068 Iteration 3 RMS(Cart)= 0.00004096 RMS(Int)= 0.00022749 Iteration 4 RMS(Cart)= 0.00002315 RMS(Int)= 0.00024591 Iteration 5 RMS(Cart)= 0.00001308 RMS(Int)= 0.00025712 Iteration 6 RMS(Cart)= 0.00000739 RMS(Int)= 0.00026367 Iteration 7 RMS(Cart)= 0.00000417 RMS(Int)= 0.00026744 Iteration 8 RMS(Cart)= 0.00000236 RMS(Int)= 0.00026959 Iteration 9 RMS(Cart)= 0.00000133 RMS(Int)= 0.00027081 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00027150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03377 -0.00019 0.00140 -0.00265 -0.00124 2.03253 R2 2.60851 -0.00308 -0.01956 0.00802 -0.01100 2.59750 R3 2.59404 0.00339 -0.03788 0.05277 0.01328 2.60732 R4 2.02597 0.00071 -0.00032 0.00449 0.00417 2.03014 R5 2.00985 0.00113 -0.02488 0.02425 0.00018 2.01002 R6 4.15741 -0.00202 0.00001 0.00000 0.00000 4.15741 R7 4.39912 0.00787 0.16495 0.09910 0.26047 4.65959 R8 4.34342 0.00377 0.08738 0.08184 0.16875 4.51217 R9 4.40963 0.00629 0.13865 0.11905 0.25608 4.66571 R10 2.01713 0.00136 -0.01569 0.02521 0.00952 2.02666 R11 2.02540 0.00084 -0.00103 0.00599 0.00496 2.03036 R12 4.16825 0.00711 0.00000 0.00000 0.00000 4.16825 R13 2.03382 -0.00027 0.00146 -0.00321 -0.00175 2.03207 R14 2.59450 -0.00061 -0.03728 0.04132 0.00567 2.60017 R15 2.59870 0.00243 -0.03198 0.04497 0.01244 2.61114 R16 2.02300 -0.00041 -0.00408 0.00934 0.00516 2.02815 R17 2.01319 -0.00040 -0.02065 0.02292 0.00461 2.01780 R18 2.01961 0.00065 -0.01256 0.01763 0.00507 2.02468 R19 2.02587 0.00056 -0.00042 0.00372 0.00330 2.02917 A1 2.06110 -0.00087 0.00543 -0.01596 -0.01155 2.04955 A2 2.06333 0.00043 0.00820 -0.00146 0.00483 2.06815 A3 2.15651 0.00022 -0.01647 0.01425 -0.01096 2.14556 A4 2.10688 -0.00017 -0.01556 0.01533 -0.00678 2.10010 A5 2.13530 0.00111 0.02696 -0.02650 -0.01134 2.12396 A6 1.64911 0.00515 0.07221 0.01763 0.09014 1.73925 A7 1.43947 0.00560 0.07966 0.03252 0.11178 1.55125 A8 2.03574 -0.00169 -0.01808 0.00381 -0.02309 2.01264 A9 1.73464 -0.00124 0.00003 0.00604 0.00519 1.73983 A10 1.48138 -0.00101 0.00361 0.00093 0.00755 1.48893 A11 1.89246 0.00194 0.03045 0.03574 0.06377 1.95623 A12 1.50517 -0.00216 -0.02767 -0.03922 -0.06614 1.43904 A13 2.12324 -0.00062 0.01173 -0.03090 -0.03638 2.08685 A14 2.10988 -0.00088 -0.01179 0.01023 -0.00896 2.10092 A15 1.73733 -0.00361 -0.01180 0.01364 0.00272 1.74005 A16 2.03417 -0.00040 -0.02004 0.01344 -0.03522 1.99895 A17 1.45651 0.00928 0.15605 0.02224 0.17831 1.63483 A18 1.67840 0.00467 0.06858 0.00053 0.06765 1.74604 A19 2.06811 0.00049 0.01429 -0.01357 -0.00220 2.06591 A20 2.06694 0.00037 0.01278 -0.01356 -0.00421 2.06273 A21 2.14504 -0.00116 -0.03098 0.02363 -0.01543 2.12961 A22 1.72893 -0.00034 0.00294 0.01150 0.01503 1.74396 A23 1.62703 0.00230 0.03688 0.02180 0.05950 1.68653 A24 1.52008 0.00043 0.01500 0.01649 0.03430 1.55437 A25 1.92490 0.00514 0.07565 0.04730 0.12308 2.04798 A26 2.10843 0.00000 -0.01359 0.01204 -0.00883 2.09960 A27 2.11736 -0.00050 0.00427 -0.01079 -0.01938 2.09797 A28 2.05158 -0.00033 0.00196 -0.01090 -0.02231 2.02927 A29 1.66774 0.00218 0.07736 -0.00895 0.06968 1.73742 A30 1.46026 0.00934 0.14162 0.04200 0.18547 1.64573 A31 1.74832 -0.00177 -0.00812 -0.00203 -0.01067 1.73766 A32 2.11605 0.00011 0.00265 -0.01848 -0.04766 2.06839 A33 2.10754 -0.00069 -0.01475 0.01782 -0.00452 2.10302 A34 2.04359 -0.00126 -0.00813 -0.00570 -0.02804 2.01555 D1 0.07059 0.00455 0.08927 0.03682 0.12476 0.19535 D2 3.09826 -0.00366 -0.05480 -0.04207 -0.09927 2.99899 D3 -1.73941 0.00281 0.04673 0.01508 0.06222 -1.67719 D4 -1.31592 0.00219 0.02850 0.01902 0.04687 -1.26905 D5 3.13885 0.00094 -0.00347 -0.01507 -0.01858 3.12027 D6 -0.11667 -0.00727 -0.14754 -0.09396 -0.24261 -0.35927 D7 1.32885 -0.00080 -0.04602 -0.03681 -0.08112 1.24773 D8 1.75234 -0.00143 -0.06425 -0.03287 -0.09647 1.65587 D9 -3.01352 0.00762 0.16196 -0.00935 0.14796 -2.86556 D10 -0.06916 -0.00406 -0.08746 -0.05219 -0.13737 -0.20653 D11 1.73109 -0.00107 -0.01596 -0.03944 -0.05670 1.67439 D12 0.20149 0.01129 0.25482 0.04317 0.29340 0.49489 D13 -3.13733 -0.00039 0.00539 0.00033 0.00807 -3.12926 D14 -1.33708 0.00260 0.07690 0.01308 0.08874 -1.24834 D15 1.96472 0.00666 0.09146 0.04222 0.13491 2.09963 D16 -1.28642 -0.00115 -0.04709 -0.03282 -0.07767 -1.36410 D17 0.34627 -0.00194 -0.03304 -0.01164 -0.04513 0.30114 D18 -0.99520 0.00137 0.00312 0.04317 0.04332 -0.95188 D19 -3.12268 0.00091 0.00875 0.02406 0.03438 -3.08830 D20 -3.12728 0.00053 0.00273 0.02184 0.02389 -3.10338 D21 1.02843 0.00007 0.00836 0.00273 0.01495 1.04338 D22 0.92846 0.00144 0.01763 -0.00335 0.01918 0.94764 D23 -1.18158 0.00105 0.03043 0.01265 0.03713 -1.14445 D24 3.06899 0.00091 0.02083 0.01228 0.03199 3.10098 D25 -1.18489 0.00077 -0.01061 0.02562 0.02353 -1.16136 D26 2.98825 0.00038 0.00220 0.04162 0.04148 3.02973 D27 0.95564 0.00024 -0.00741 0.04125 0.03635 0.99198 D28 3.07176 0.00092 0.02062 0.01068 0.03049 3.10225 D29 0.96172 0.00053 0.03343 0.02668 0.04844 1.01016 D30 -1.07090 0.00040 0.02383 0.02630 0.04330 -1.02759 D31 -1.68223 0.00105 0.02148 0.02314 0.04461 -1.63763 D32 -1.25374 0.00148 0.01344 0.02531 0.03814 -1.21560 D33 0.05061 0.00359 0.06401 0.05951 0.12284 0.17346 D34 3.07369 -0.00479 -0.08587 -0.03921 -0.12603 2.94766 D35 1.37351 -0.00322 -0.08709 -0.02598 -0.11206 1.26145 D36 1.80200 -0.00279 -0.09513 -0.02381 -0.11852 1.68348 D37 3.10636 -0.00069 -0.04456 0.01040 -0.03382 3.07254 D38 -0.15375 -0.00906 -0.19444 -0.08833 -0.28269 -0.43645 D39 1.75282 -0.00515 -0.07155 -0.04079 -0.11151 1.64131 D40 -3.03027 0.00710 0.14079 0.00200 0.13788 -2.89239 D41 -0.08548 -0.00425 -0.10811 -0.03730 -0.14293 -0.22842 D42 -1.30298 -0.00088 0.03695 0.00830 0.04478 -1.25819 D43 0.19712 0.01137 0.24929 0.05109 0.29417 0.49129 D44 -3.14128 0.00001 0.00039 0.01179 0.01336 -3.12792 Item Value Threshold Converged? Maximum Force 0.011486 0.000450 NO RMS Force 0.003548 0.000300 NO Maximum Displacement 0.322725 0.001800 NO RMS Displacement 0.072600 0.001200 NO Predicted change in Energy=-1.699412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.782877 -3.239155 -0.930317 2 1 0 -4.827900 -3.516922 0.107788 3 6 0 -3.539506 -3.157402 -1.510577 4 1 0 -2.675108 -3.535209 -0.996568 5 1 0 -3.419836 -3.015121 -2.557861 6 6 0 -5.924535 -2.749675 -1.530894 7 1 0 -5.983060 -2.707341 -2.600919 8 1 0 -6.874562 -2.825485 -1.034829 9 6 0 -4.308648 -0.507948 -1.916997 10 1 0 -4.258283 -0.263663 -2.962996 11 6 0 -3.177707 -0.997139 -1.304703 12 1 0 -2.234497 -0.980115 -1.816499 13 1 0 -3.136788 -1.082265 -0.241113 14 6 0 -5.554326 -0.585083 -1.324047 15 1 0 -5.611684 -0.595772 -0.254222 16 1 0 -6.422792 -0.206517 -1.829500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.374539 2.099600 0.000000 4 H 2.129490 2.419597 1.074303 0.000000 5 H 2.134707 3.056164 1.063658 1.806308 0.000000 6 C 1.379733 2.115786 2.419714 3.385461 2.720044 7 H 2.124658 3.053998 2.713366 3.768535 2.581995 8 H 2.134758 2.443866 3.385130 4.259177 3.780308 9 C 2.942434 3.663783 2.788613 3.560892 2.736167 10 H 3.641502 4.509754 3.316608 4.132348 2.904763 11 C 2.782691 3.326797 2.200004 2.605638 2.387735 12 H 3.518924 4.106582 2.556798 2.719363 2.468987 13 H 2.799426 2.984820 2.465748 2.607833 3.030408 14 C 2.791818 3.342682 3.272784 4.135261 3.461709 15 H 2.851578 3.046061 3.526230 4.220764 3.995523 16 H 3.562968 4.153979 4.137967 5.081250 4.175705 6 7 8 9 10 6 C 0.000000 7 H 1.072460 0.000000 8 H 1.074421 1.805927 0.000000 9 C 2.790252 2.847583 3.568349 0.000000 10 H 3.317766 3.012892 4.138319 1.075326 0.000000 11 C 3.266130 3.531992 4.133088 1.375951 2.110822 12 H 4.102353 4.201232 5.054365 2.129588 2.433818 13 H 3.495042 4.038665 4.199970 2.124072 3.055570 14 C 2.205742 2.513602 2.616500 1.381757 2.114047 15 H 2.523305 3.178621 2.678774 2.114341 3.046219 16 H 2.608655 2.653785 2.773913 2.137316 2.444009 11 12 13 14 15 11 C 0.000000 12 H 1.073252 0.000000 13 H 1.067776 1.818353 0.000000 14 C 2.412153 3.379323 2.695259 0.000000 15 H 2.681203 3.740832 2.522292 1.071415 0.000000 16 H 3.380987 4.259159 3.753362 1.073792 1.814088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.441507 0.014745 0.289185 2 1 0 -1.866192 0.008991 1.277342 3 6 0 -1.085193 -1.196615 -0.253956 4 1 0 -1.391487 -2.112895 0.215877 5 1 0 -0.779975 -1.285833 -1.268969 6 6 0 -1.057286 1.222937 -0.255158 7 1 0 -0.874482 1.294114 -1.309524 8 1 0 -1.349999 2.146076 0.210153 9 6 0 1.441598 -0.017733 -0.297812 10 1 0 1.835499 -0.022472 -1.298385 11 6 0 1.054331 -1.215371 0.258000 12 1 0 1.290723 -2.140926 -0.231221 13 1 0 0.827844 -1.275851 1.299725 14 6 0 1.087651 1.196552 0.258503 15 1 0 0.917662 1.244793 1.315246 16 1 0 1.392846 2.116914 -0.202818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5774945 3.6686162 2.3278308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0410290119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988644 -0.006466 -0.009080 -0.149864 Ang= -17.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613327515 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002796747 -0.007569422 0.001659002 2 1 -0.000848736 0.001244633 0.000773461 3 6 0.002765945 0.013824529 0.004053835 4 1 -0.000347942 -0.000279140 -0.000153687 5 1 -0.002292158 -0.007566578 -0.007242987 6 6 -0.000936869 0.017405728 -0.002213697 7 1 0.000183174 0.000422481 -0.000382089 8 1 0.000648508 -0.000237567 0.000827604 9 6 0.002633760 0.003193962 -0.001782571 10 1 0.000099777 -0.001418457 -0.000946951 11 6 -0.002560905 -0.009916560 -0.001932199 12 1 0.001141439 0.002841444 0.001650676 13 1 0.001858881 0.003047907 0.003287554 14 6 -0.002972083 -0.014920348 0.001080805 15 1 -0.002373478 -0.000417272 0.001266816 16 1 0.000203941 0.000344660 0.000054426 ------------------------------------------------------------------- Cartesian Forces: Max 0.017405728 RMS 0.004828518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013616617 RMS 0.001927648 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.72D-02 DEPred=-1.70D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-01 DXNew= 8.4853D-01 2.7892D+00 Trust test= 1.01D+00 RLast= 9.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01153 0.02205 0.02265 0.02555 0.03084 Eigenvalues --- 0.03390 0.04119 0.04857 0.05042 0.05795 Eigenvalues --- 0.06386 0.06416 0.06860 0.07408 0.07504 Eigenvalues --- 0.07959 0.08233 0.09276 0.09889 0.11532 Eigenvalues --- 0.13314 0.13912 0.15496 0.15643 0.15764 Eigenvalues --- 0.20529 0.30668 0.33736 0.34619 0.36526 Eigenvalues --- 0.36532 0.36736 0.36920 0.36950 0.36950 Eigenvalues --- 0.37079 0.42538 0.44722 0.47575 0.52336 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26957948D-03 EMin= 1.15258052D-02 Quartic linear search produced a step of 0.13426. Iteration 1 RMS(Cart)= 0.01914105 RMS(Int)= 0.00079787 Iteration 2 RMS(Cart)= 0.00036145 RMS(Int)= 0.00068585 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00068585 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00001377 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001488 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00046 -0.00017 0.00154 0.00137 2.03390 R2 2.59750 0.00106 -0.00148 0.00285 0.00136 2.59886 R3 2.60732 0.00433 0.00178 0.00906 0.01073 2.61805 R4 2.03014 -0.00026 0.00056 -0.00105 -0.00049 2.02964 R5 2.01002 0.00371 0.00002 0.00991 0.01000 2.02003 R6 4.15741 -0.00528 0.00000 0.00000 -0.00002 4.15739 R7 4.65959 -0.00005 0.03497 0.03716 0.07189 4.73148 R8 4.51217 0.00090 0.02266 0.06167 0.08451 4.59668 R9 4.66571 0.00217 0.03438 0.07105 0.10560 4.77131 R10 2.02666 0.00039 0.00128 0.00020 0.00148 2.02813 R11 2.03036 -0.00017 0.00067 -0.00087 -0.00021 2.03015 R12 4.16825 -0.01362 0.00000 0.00000 0.00000 4.16825 R13 2.03207 0.00060 -0.00023 0.00202 0.00178 2.03385 R14 2.60017 0.00022 0.00076 -0.00135 -0.00047 2.59970 R15 2.61114 0.00344 0.00167 0.00650 0.00818 2.61932 R16 2.02815 0.00008 0.00069 0.00052 0.00115 2.02931 R17 2.01780 0.00239 0.00062 0.00455 0.00551 2.02331 R18 2.02468 0.00140 0.00068 0.00367 0.00435 2.02903 R19 2.02917 -0.00007 0.00044 -0.00043 0.00001 2.02918 A1 2.04955 0.00195 -0.00155 0.01045 0.00856 2.05811 A2 2.06815 -0.00064 0.00065 -0.00648 -0.00615 2.06201 A3 2.14556 -0.00147 -0.00147 -0.00719 -0.00982 2.13574 A4 2.10010 0.00014 -0.00091 -0.00170 -0.00375 2.09635 A5 2.12396 -0.00093 -0.00152 -0.00907 -0.01246 2.11149 A6 1.73925 -0.00026 0.01210 0.00298 0.01523 1.75448 A7 1.55125 -0.00019 0.01501 0.01117 0.02614 1.57739 A8 2.01264 0.00010 -0.00310 -0.00084 -0.00582 2.00682 A9 1.73983 0.00017 0.00070 0.00192 0.00249 1.74232 A10 1.48893 -0.00038 0.00101 -0.00322 -0.00166 1.48727 A11 1.95623 0.00279 0.00856 0.02734 0.03557 1.99180 A12 1.43904 -0.00304 -0.00888 -0.02530 -0.03410 1.40494 A13 2.08685 0.00008 -0.00488 0.00928 0.00285 2.08971 A14 2.10092 -0.00061 -0.00120 -0.00893 -0.01082 2.09011 A15 1.74005 0.00092 0.00037 -0.00171 -0.00122 1.73883 A16 1.99895 0.00046 -0.00473 0.00848 0.00143 2.00038 A17 1.63483 0.00022 0.02394 -0.00922 0.01476 1.64959 A18 1.74604 -0.00099 0.00908 -0.00757 0.00149 1.74754 A19 2.06591 -0.00038 -0.00030 -0.00308 -0.00376 2.06215 A20 2.06273 -0.00018 -0.00057 0.00087 -0.00017 2.06256 A21 2.12961 0.00046 -0.00207 0.00027 -0.00278 2.12683 A22 1.74396 -0.00076 0.00202 0.00058 0.00246 1.74642 A23 1.68653 0.00113 0.00799 0.01075 0.01869 1.70522 A24 1.55437 -0.00133 0.00460 0.00524 0.01027 1.56464 A25 2.04798 0.00287 0.01652 0.01505 0.03131 2.07929 A26 2.09960 -0.00041 -0.00119 -0.00592 -0.00820 2.09140 A27 2.09797 0.00048 -0.00260 0.00192 -0.00268 2.09529 A28 2.02927 -0.00090 -0.00300 -0.00680 -0.01209 2.01719 A29 1.73742 0.00006 0.00935 -0.01176 -0.00243 1.73499 A30 1.64573 0.00012 0.02490 -0.01168 0.01365 1.65938 A31 1.73766 -0.00052 -0.00143 -0.00232 -0.00379 1.73387 A32 2.06839 0.00148 -0.00640 0.02721 0.01820 2.08659 A33 2.10302 -0.00064 -0.00061 -0.00984 -0.01109 2.09193 A34 2.01555 -0.00067 -0.00376 -0.00510 -0.01011 2.00544 D1 0.19535 0.00030 0.01675 0.01528 0.03190 0.22725 D2 2.99899 -0.00212 -0.01333 -0.02576 -0.03878 2.96021 D3 -1.67719 0.00023 0.00835 0.01157 0.02009 -1.65709 D4 -1.26905 0.00087 0.00629 0.01228 0.01826 -1.25079 D5 3.12027 -0.00059 -0.00249 -0.00263 -0.00528 3.11499 D6 -0.35927 -0.00301 -0.03257 -0.04367 -0.07596 -0.43524 D7 1.24773 -0.00066 -0.01089 -0.00634 -0.01709 1.23064 D8 1.65587 -0.00002 -0.01295 -0.00563 -0.01892 1.63695 D9 -2.86556 -0.00074 0.01986 -0.03682 -0.01733 -2.88289 D10 -0.20653 -0.00077 -0.01844 -0.01378 -0.03191 -0.23844 D11 1.67439 -0.00157 -0.00761 -0.02742 -0.03485 1.63954 D12 0.49489 -0.00014 0.03939 -0.02071 0.01821 0.51310 D13 -3.12926 -0.00017 0.00108 0.00232 0.00362 -3.12564 D14 -1.24834 -0.00097 0.01191 -0.01131 0.00069 -1.24765 D15 2.09963 0.00108 0.01811 0.01449 0.03220 2.13183 D16 -1.36410 -0.00121 -0.01043 -0.02468 -0.03461 -1.39871 D17 0.30114 -0.00018 -0.00606 -0.01486 -0.02106 0.28008 D18 -0.95188 -0.00010 0.00582 0.01205 0.01733 -0.93455 D19 -3.08830 0.00020 0.00462 0.01508 0.01990 -3.06840 D20 -3.10338 -0.00021 0.00321 0.01231 0.01560 -3.08778 D21 1.04338 0.00009 0.00201 0.01533 0.01817 1.06155 D22 0.94764 0.00098 0.00257 0.02265 0.02568 0.97332 D23 -1.14445 -0.00058 0.00498 -0.00047 0.00406 -1.14040 D24 3.10098 0.00016 0.00429 0.00781 0.01202 3.11300 D25 -1.16136 0.00069 0.00316 0.01558 0.01940 -1.14197 D26 3.02973 -0.00088 0.00557 -0.00754 -0.00223 3.02751 D27 0.99198 -0.00013 0.00488 0.00074 0.00574 0.99772 D28 3.10225 0.00032 0.00409 0.01014 0.01424 3.11649 D29 1.01016 -0.00125 0.00650 -0.01297 -0.00738 1.00278 D30 -1.02759 -0.00050 0.00581 -0.00470 0.00059 -1.02701 D31 -1.63763 0.00005 0.00599 0.01224 0.01836 -1.61926 D32 -1.21560 0.00072 0.00512 0.01062 0.01550 -1.20010 D33 0.17346 0.00078 0.01649 0.02363 0.03970 0.21315 D34 2.94766 -0.00200 -0.01692 -0.01169 -0.02846 2.91920 D35 1.26145 -0.00045 -0.01504 0.00310 -0.01174 1.24972 D36 1.68348 0.00023 -0.01591 0.00148 -0.01460 1.66888 D37 3.07254 0.00028 -0.00454 0.01449 0.00960 3.08213 D38 -0.43645 -0.00250 -0.03795 -0.02083 -0.05856 -0.49500 D39 1.64131 -0.00153 -0.01497 -0.02645 -0.04132 1.59999 D40 -2.89239 -0.00096 0.01851 -0.03963 -0.02169 -2.91408 D41 -0.22842 -0.00072 -0.01919 -0.01226 -0.03126 -0.25967 D42 -1.25819 -0.00101 0.00601 -0.01680 -0.01074 -1.26894 D43 0.49129 -0.00043 0.03949 -0.02998 0.00889 0.50019 D44 -3.12792 -0.00020 0.00179 -0.00261 -0.00068 -3.12860 Item Value Threshold Converged? Maximum Force 0.004450 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.093124 0.001800 NO RMS Displacement 0.019192 0.001200 NO Predicted change in Energy=-9.294446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.788039 -3.249902 -0.934127 2 1 0 -4.847315 -3.509595 0.108683 3 6 0 -3.540117 -3.155319 -1.504287 4 1 0 -2.680209 -3.535326 -0.984942 5 1 0 -3.424376 -3.064400 -2.563057 6 6 0 -5.924023 -2.748093 -1.548206 7 1 0 -5.974969 -2.704754 -2.619362 8 1 0 -6.876285 -2.831944 -1.057995 9 6 0 -4.307515 -0.502709 -1.910352 10 1 0 -4.268847 -0.278053 -2.962202 11 6 0 -3.172065 -0.995082 -1.309619 12 1 0 -2.234142 -0.961284 -1.831481 13 1 0 -3.105645 -1.037212 -0.241822 14 6 0 -5.551309 -0.587762 -1.304571 15 1 0 -5.618766 -0.599978 -0.233047 16 1 0 -6.418485 -0.203396 -1.807870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076293 0.000000 3 C 1.375259 2.106170 0.000000 4 H 2.127674 2.427556 1.074042 0.000000 5 H 2.132464 3.059600 1.068952 1.807209 0.000000 6 C 1.385412 2.117656 2.418837 3.385163 2.716286 7 H 2.132137 3.059674 2.715678 3.770494 2.576440 8 H 2.133262 2.436610 3.381386 4.255248 3.772921 9 C 2.954824 3.661864 2.791080 3.563884 2.787152 10 H 3.635180 4.495312 3.306845 4.128336 2.938737 11 C 2.799389 3.337786 2.199996 2.607714 2.432456 12 H 3.544771 4.133618 2.574183 2.746142 2.524868 13 H 2.864565 3.044494 2.503789 2.640795 3.098260 14 C 2.794065 3.321145 3.267588 4.127168 3.498767 15 H 2.864213 3.029486 3.530808 4.220987 4.039514 16 H 3.564124 4.131913 4.134129 5.074808 4.209554 6 7 8 9 10 6 C 0.000000 7 H 1.073242 0.000000 8 H 1.074310 1.807324 0.000000 9 C 2.790340 2.851684 3.570774 0.000000 10 H 3.292429 2.986180 4.116686 1.076269 0.000000 11 C 3.271581 3.534781 4.142297 1.375703 2.109050 12 H 4.109520 4.201694 5.064301 2.124944 2.425976 13 H 3.546407 4.082452 4.254988 2.124659 3.054477 14 C 2.205744 2.527809 2.617769 1.386084 2.118577 15 H 2.537168 3.201790 2.691387 2.131242 3.061733 16 H 2.605264 2.666837 2.771490 2.134546 2.441107 11 12 13 14 15 11 C 0.000000 12 H 1.073863 0.000000 13 H 1.070690 1.814469 0.000000 14 C 2.413864 3.379460 2.704203 0.000000 15 H 2.702122 3.760481 2.550888 1.073715 0.000000 16 H 3.378501 4.252491 3.758013 1.073798 1.810219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.449874 -0.012378 0.294215 2 1 0 -1.852344 -0.009767 1.292423 3 6 0 -1.059811 -1.218245 -0.239707 4 1 0 -1.346438 -2.136779 0.237480 5 1 0 -0.809731 -1.306361 -1.275252 6 6 0 -1.080998 1.200368 -0.264840 7 1 0 -0.905314 1.267890 -1.321450 8 1 0 -1.397366 2.117960 0.195680 9 6 0 1.444030 0.013424 -0.302139 10 1 0 1.809875 0.024924 -1.314256 11 6 0 1.086035 -1.196994 0.244932 12 1 0 1.355260 -2.109115 -0.253802 13 1 0 0.914729 -1.279495 1.298604 14 6 0 1.059255 1.216607 0.268411 15 1 0 0.892804 1.271132 1.327743 16 1 0 1.346704 2.142925 -0.192404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5677324 3.6494399 2.3218412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6259797717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000053 -0.002263 -0.010561 Ang= 1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614470496 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001631582 -0.000534574 0.000269623 2 1 -0.000259611 0.000672470 -0.000092151 3 6 0.003972835 0.010929962 0.000531854 4 1 0.000197283 0.000177544 0.000152370 5 1 -0.001712820 -0.004297013 -0.002895597 6 6 0.002496653 0.013568626 0.001643891 7 1 0.000637957 0.000978543 0.000226819 8 1 0.000005596 0.000400921 0.000383018 9 6 -0.002647323 -0.000241095 0.000232009 10 1 -0.000514702 -0.000504739 0.000084237 11 6 0.000141341 -0.008360576 -0.000097605 12 1 0.000859161 0.001135305 0.001135789 13 1 0.000527539 0.000119528 0.001346031 14 6 -0.001593200 -0.013112501 -0.002288252 15 1 -0.000097876 -0.000978965 -0.000482304 16 1 -0.000381252 0.000046563 -0.000149732 ------------------------------------------------------------------- Cartesian Forces: Max 0.013568626 RMS 0.003616518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014728471 RMS 0.001805369 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.14D-03 DEPred=-9.29D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.4270D+00 7.2606D-01 Trust test= 1.23D+00 RLast= 2.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01131 0.01727 0.02274 0.02370 0.03080 Eigenvalues --- 0.03409 0.04173 0.04833 0.05145 0.05783 Eigenvalues --- 0.06266 0.06391 0.06884 0.07522 0.07639 Eigenvalues --- 0.07972 0.08240 0.09284 0.09801 0.11561 Eigenvalues --- 0.13265 0.14256 0.15294 0.15498 0.15627 Eigenvalues --- 0.20363 0.30454 0.33128 0.34583 0.36526 Eigenvalues --- 0.36567 0.36769 0.36945 0.36949 0.37016 Eigenvalues --- 0.37084 0.42548 0.46623 0.47929 0.52424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30255932D-04 EMin= 1.13067999D-02 Quartic linear search produced a step of 0.39293. Iteration 1 RMS(Cart)= 0.01140800 RMS(Int)= 0.00021654 Iteration 2 RMS(Cart)= 0.00013628 RMS(Int)= 0.00014788 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014788 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00001682 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001817 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03390 -0.00024 0.00054 -0.00115 -0.00061 2.03329 R2 2.59886 0.00181 0.00053 0.00471 0.00522 2.60408 R3 2.61805 -0.00040 0.00422 -0.00398 0.00024 2.61829 R4 2.02964 0.00017 -0.00019 0.00072 0.00053 2.03017 R5 2.02003 0.00111 0.00393 0.00157 0.00558 2.02561 R6 4.15739 -0.00575 -0.00001 0.00000 0.00000 4.15739 R7 4.73148 -0.00159 0.02825 0.00428 0.03260 4.76407 R8 4.59668 -0.00035 0.03321 0.03484 0.06806 4.66474 R9 4.77131 0.00095 0.04149 0.04409 0.08576 4.85707 R10 2.02813 -0.00022 0.00058 -0.00142 -0.00084 2.02729 R11 2.03015 0.00014 -0.00008 0.00054 0.00046 2.03061 R12 4.16825 -0.01473 0.00000 0.00000 0.00000 4.16825 R13 2.03385 -0.00021 0.00070 -0.00112 -0.00042 2.03344 R14 2.59970 0.00234 -0.00018 0.00618 0.00599 2.60569 R15 2.61932 -0.00136 0.00321 -0.00623 -0.00299 2.61633 R16 2.02931 0.00040 0.00045 0.00100 0.00138 2.03069 R17 2.02331 0.00126 0.00216 0.00103 0.00323 2.02654 R18 2.02903 -0.00046 0.00171 -0.00287 -0.00116 2.02786 R19 2.02918 0.00039 0.00000 0.00147 0.00147 2.03066 A1 2.05811 0.00059 0.00337 0.00141 0.00464 2.06275 A2 2.06201 -0.00048 -0.00242 -0.00323 -0.00569 2.05631 A3 2.13574 -0.00013 -0.00386 0.00131 -0.00273 2.13301 A4 2.09635 0.00052 -0.00147 0.00108 -0.00072 2.09563 A5 2.11149 -0.00088 -0.00490 -0.00550 -0.01090 2.10060 A6 1.75448 -0.00132 0.00598 -0.00442 0.00159 1.75607 A7 1.57739 -0.00120 0.01027 -0.00298 0.00725 1.58464 A8 2.00682 -0.00003 -0.00229 -0.00005 -0.00306 2.00376 A9 1.74232 -0.00002 0.00098 -0.00240 -0.00142 1.74090 A10 1.48727 -0.00037 -0.00065 -0.00337 -0.00385 1.48342 A11 1.99180 0.00278 0.01398 0.01838 0.03235 2.02416 A12 1.40494 -0.00258 -0.01340 -0.01742 -0.03075 1.37418 A13 2.08971 -0.00026 0.00112 -0.00015 0.00095 2.09066 A14 2.09011 0.00007 -0.00425 0.00328 -0.00101 2.08910 A15 1.73883 0.00120 -0.00048 -0.00028 -0.00074 1.73809 A16 2.00038 0.00039 0.00056 0.00445 0.00497 2.00535 A17 1.64959 -0.00055 0.00580 -0.00948 -0.00376 1.64583 A18 1.74754 -0.00117 0.00059 -0.00650 -0.00588 1.74166 A19 2.06215 0.00004 -0.00148 0.00133 -0.00019 2.06196 A20 2.06256 -0.00100 -0.00007 -0.00721 -0.00735 2.05521 A21 2.12683 0.00099 -0.00109 0.00644 0.00527 2.13210 A22 1.74642 -0.00147 0.00097 -0.00356 -0.00270 1.74372 A23 1.70522 0.00066 0.00734 0.00352 0.01076 1.71598 A24 1.56464 -0.00159 0.00404 -0.00210 0.00207 1.56671 A25 2.07929 0.00201 0.01230 -0.00105 0.01100 2.09029 A26 2.09140 0.00034 -0.00322 0.00261 -0.00079 2.09061 A27 2.09529 0.00007 -0.00105 0.00088 -0.00052 2.09478 A28 2.01719 -0.00076 -0.00475 -0.00440 -0.00966 2.00753 A29 1.73499 0.00053 -0.00095 -0.00416 -0.00522 1.72977 A30 1.65938 -0.00052 0.00536 -0.00910 -0.00370 1.65568 A31 1.73387 -0.00050 -0.00149 -0.00030 -0.00181 1.73206 A32 2.08659 -0.00004 0.00715 -0.00161 0.00552 2.09211 A33 2.09193 0.00016 -0.00436 0.00459 0.00020 2.09214 A34 2.00544 0.00009 -0.00397 0.00329 -0.00070 2.00474 D1 0.22725 -0.00034 0.01253 0.00320 0.01574 0.24299 D2 2.96021 -0.00144 -0.01524 -0.00953 -0.02451 2.93570 D3 -1.65709 0.00037 0.00789 0.00867 0.01669 -1.64041 D4 -1.25079 0.00081 0.00718 0.00888 0.01595 -1.23484 D5 3.11499 -0.00052 -0.00208 0.00044 -0.00174 3.11325 D6 -0.43524 -0.00162 -0.02985 -0.01230 -0.04200 -0.47723 D7 1.23064 0.00019 -0.00672 0.00590 -0.00080 1.22985 D8 1.63695 0.00063 -0.00744 0.00612 -0.00153 1.63542 D9 -2.88289 -0.00074 -0.00681 -0.01912 -0.02585 -2.90874 D10 -0.23844 -0.00016 -0.01254 -0.00081 -0.01328 -0.25172 D11 1.63954 -0.00075 -0.01369 -0.00766 -0.02121 1.61834 D12 0.51310 -0.00070 0.00716 -0.01699 -0.00986 0.50324 D13 -3.12564 -0.00012 0.00142 0.00132 0.00271 -3.12293 D14 -1.24765 -0.00072 0.00027 -0.00553 -0.00521 -1.25287 D15 2.13183 0.00006 0.01265 0.00414 0.01659 2.14841 D16 -1.39871 -0.00086 -0.01360 -0.00764 -0.02102 -1.41973 D17 0.28008 0.00012 -0.00827 -0.00224 -0.01048 0.26960 D18 -0.93455 0.00023 0.00681 0.00174 0.00838 -0.92617 D19 -3.06840 0.00008 0.00782 -0.00108 0.00676 -3.06164 D20 -3.08778 0.00012 0.00613 0.00285 0.00911 -3.07868 D21 1.06155 -0.00004 0.00714 0.00003 0.00749 1.06904 D22 0.97332 -0.00028 0.01009 -0.00228 0.00782 0.98114 D23 -1.14040 -0.00022 0.00159 0.00248 0.00407 -1.13633 D24 3.11300 -0.00010 0.00472 0.00122 0.00594 3.11894 D25 -1.14197 -0.00011 0.00762 0.00026 0.00790 -1.13406 D26 3.02751 -0.00005 -0.00088 0.00502 0.00415 3.03165 D27 0.99772 0.00006 0.00225 0.00376 0.00602 1.00374 D28 3.11649 -0.00018 0.00560 -0.00094 0.00467 3.12116 D29 1.00278 -0.00012 -0.00290 0.00382 0.00092 1.00370 D30 -1.02701 -0.00001 0.00023 0.00256 0.00279 -1.02421 D31 -1.61926 0.00019 0.00722 0.00377 0.01113 -1.60814 D32 -1.20010 0.00043 0.00609 0.00079 0.00673 -1.19337 D33 0.21315 0.00016 0.01560 0.00660 0.02205 0.23520 D34 2.91920 -0.00093 -0.01118 0.00319 -0.00792 2.91128 D35 1.24972 0.00013 -0.00461 0.00499 0.00051 1.25022 D36 1.66888 0.00038 -0.00574 0.00201 -0.00389 1.66499 D37 3.08213 0.00010 0.00377 0.00782 0.01143 3.09356 D38 -0.49500 -0.00099 -0.02301 0.00441 -0.01854 -0.51355 D39 1.59999 -0.00032 -0.01624 0.00039 -0.01589 1.58409 D40 -2.91408 -0.00061 -0.00852 -0.01339 -0.02194 -2.93602 D41 -0.25967 -0.00011 -0.01228 0.00188 -0.01041 -0.27009 D42 -1.26894 -0.00042 -0.00422 -0.00211 -0.00637 -1.27531 D43 0.50019 -0.00071 0.00349 -0.01590 -0.01242 0.48777 D44 -3.12860 -0.00021 -0.00027 -0.00063 -0.00089 -3.12949 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.069809 0.001800 NO RMS Displacement 0.011428 0.001200 NO Predicted change in Energy=-2.641005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789593 -3.250599 -0.936502 2 1 0 -4.855863 -3.495242 0.109188 3 6 0 -3.537745 -3.154859 -1.504525 4 1 0 -2.679105 -3.534277 -0.982082 5 1 0 -3.428788 -3.101341 -2.569533 6 6 0 -5.922109 -2.746959 -1.555753 7 1 0 -5.965032 -2.693763 -2.626370 8 1 0 -6.876226 -2.828525 -1.068240 9 6 0 -4.310853 -0.503920 -1.904529 10 1 0 -4.281804 -0.289071 -2.958511 11 6 0 -3.168170 -0.994945 -1.309163 12 1 0 -2.231311 -0.949469 -1.833545 13 1 0 -3.088788 -1.020596 -0.240012 14 6 0 -5.552406 -0.587796 -1.297603 15 1 0 -5.623514 -0.610665 -0.227107 16 1 0 -6.420801 -0.202782 -1.799969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075969 0.000000 3 C 1.378020 2.111247 0.000000 4 H 2.129955 2.435297 1.074321 0.000000 5 H 2.130929 3.060596 1.071904 1.808164 0.000000 6 C 1.385539 2.113962 2.419545 3.386155 2.714772 7 H 2.132458 3.058742 2.713461 3.769279 2.569413 8 H 2.132964 2.431607 3.382646 4.256915 3.770031 9 C 2.951357 3.646930 2.790192 3.563225 2.822563 10 H 3.621742 4.474356 3.298552 4.123867 2.964423 11 C 2.802831 3.333393 2.199995 2.606602 2.468473 12 H 3.555938 4.140465 2.584332 2.758033 2.570250 13 H 2.889766 3.060779 2.521038 2.652754 3.141937 14 C 2.793348 3.304160 3.269784 4.127609 3.527813 15 H 2.857957 3.003859 3.529186 4.217469 4.062911 16 H 3.563088 4.115119 4.136913 5.076227 4.236273 6 7 8 9 10 6 C 0.000000 7 H 1.072797 0.000000 8 H 1.074551 1.810029 0.000000 9 C 2.783705 2.837741 3.561503 0.000000 10 H 3.271016 2.954000 4.093040 1.076050 0.000000 11 C 3.273307 3.527528 4.143638 1.378873 2.111585 12 H 4.114624 4.196642 5.068706 2.127921 2.430267 13 H 3.569203 4.094749 4.277763 2.128618 3.057557 14 C 2.205744 2.524080 2.612656 1.384503 2.112411 15 H 2.533419 3.195684 2.682479 2.132655 3.060094 16 H 2.604068 2.663766 2.763578 2.133892 2.434126 11 12 13 14 15 11 C 0.000000 12 H 1.074593 0.000000 13 H 1.072400 1.810987 0.000000 14 C 2.418777 3.383447 2.715737 0.000000 15 H 2.710577 3.768617 2.567693 1.073099 0.000000 16 H 3.383492 4.255643 3.768898 1.074578 1.809952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.449092 -0.007669 0.298375 2 1 0 -1.833668 0.005136 1.303187 3 6 0 -1.062625 -1.217951 -0.235291 4 1 0 -1.348961 -2.134631 0.246245 5 1 0 -0.854607 -1.306275 -1.283101 6 6 0 -1.077260 1.201341 -0.267092 7 1 0 -0.895547 1.262508 -1.322617 8 1 0 -1.387205 2.121776 0.192683 9 6 0 1.440095 0.013660 -0.303829 10 1 0 1.790109 0.032317 -1.321191 11 6 0 1.085427 -1.202921 0.239706 12 1 0 1.361843 -2.112400 -0.261486 13 1 0 0.937199 -1.295110 1.297804 14 6 0 1.062027 1.215552 0.270077 15 1 0 0.889876 1.271972 1.327773 16 1 0 1.349533 2.142641 -0.190969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555819 3.6518350 2.3215347 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5062703670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000065 -0.001560 0.000992 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614817221 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0022 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 -0.003057259 0.001747975 -0.000132032 2 1 0.000323105 0.000085127 0.000051648 3 6 0.003686539 0.010723958 -0.000505577 4 1 0.000005095 0.000285356 0.000215586 5 1 -0.001084925 -0.002011101 -0.000715365 6 6 0.003710936 0.011073244 0.002912171 7 1 0.000270529 0.000609226 -0.000030641 8 1 0.000049555 0.000442436 -0.000067087 9 6 -0.002654605 -0.000619349 0.000318423 10 1 0.000221756 0.000104120 -0.000029045 11 6 -0.000475022 -0.009282400 -0.000249535 12 1 0.000089311 0.000520037 0.000562787 13 1 -0.000421326 -0.000788954 0.000382127 14 6 -0.001043444 -0.011921637 -0.002638715 15 1 0.000273425 -0.000619159 -0.000029231 16 1 0.000106330 -0.000348879 -0.000045515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011921637 RMS 0.003351359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013193472 RMS 0.001650690 Search for a local minimum. Step number 5 out of a maximum of 100 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 3 4 5 DE= -3.47D-04 DEPred=-2.64D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4270D+00 4.6635D-01 Trust test= 1.31D+00 RLast= 1.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01106 0.01305 0.02284 0.02343 0.03177 Eigenvalues --- 0.03420 0.04084 0.04826 0.05221 0.05679 Eigenvalues --- 0.06131 0.06376 0.06867 0.07557 0.07711 Eigenvalues --- 0.08113 0.08341 0.09268 0.09723 0.11581 Eigenvalues --- 0.13200 0.14172 0.15379 0.15583 0.15693 Eigenvalues --- 0.20629 0.30345 0.32718 0.34599 0.36526 Eigenvalues --- 0.36571 0.36770 0.36945 0.36953 0.37049 Eigenvalues --- 0.37157 0.42523 0.46274 0.47824 0.55286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.24193786D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46578 -0.46578 Iteration 1 RMS(Cart)= 0.00667671 RMS(Int)= 0.00007717 Iteration 2 RMS(Cart)= 0.00004742 RMS(Int)= 0.00005303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005303 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00001 -0.00029 0.00040 0.00011 2.03340 R2 2.60408 0.00128 0.00243 0.00247 0.00490 2.60898 R3 2.61829 -0.00229 0.00011 -0.00509 -0.00499 2.61330 R4 2.03017 0.00001 0.00025 -0.00022 0.00003 2.03020 R5 2.02561 0.00019 0.00260 0.00012 0.00281 2.02842 R6 4.15739 -0.00601 0.00000 0.00000 0.00000 4.15739 R7 4.76407 -0.00245 0.01518 -0.00619 0.00906 4.77313 R8 4.66474 -0.00141 0.03170 0.01545 0.04709 4.71183 R9 4.85707 0.00005 0.03995 0.02694 0.06693 4.92400 R10 2.02729 0.00005 -0.00039 0.00047 0.00008 2.02737 R11 2.03061 -0.00011 0.00021 -0.00060 -0.00039 2.03022 R12 4.16825 -0.01319 0.00000 0.00000 0.00000 4.16825 R13 2.03344 0.00006 -0.00019 0.00058 0.00039 2.03382 R14 2.60569 0.00089 0.00279 0.00078 0.00358 2.60927 R15 2.61633 -0.00194 -0.00139 -0.00353 -0.00492 2.61141 R16 2.03069 0.00014 0.00064 -0.00061 -0.00001 2.03067 R17 2.02654 0.00075 0.00151 0.00016 0.00164 2.02818 R18 2.02786 -0.00003 -0.00054 0.00069 0.00015 2.02801 R19 2.03066 -0.00019 0.00069 -0.00109 -0.00041 2.03025 A1 2.06275 -0.00026 0.00216 -0.00172 0.00042 2.06317 A2 2.05631 0.00016 -0.00265 0.00369 0.00103 2.05734 A3 2.13301 0.00012 -0.00127 -0.00171 -0.00303 2.12998 A4 2.09563 0.00013 -0.00034 -0.00120 -0.00166 2.09397 A5 2.10060 -0.00043 -0.00508 -0.00107 -0.00630 2.09429 A6 1.75607 -0.00129 0.00074 -0.00391 -0.00318 1.75289 A7 1.58464 -0.00156 0.00337 -0.00798 -0.00462 1.58002 A8 2.00376 0.00002 -0.00143 0.00181 0.00013 2.00389 A9 1.74090 -0.00012 -0.00066 -0.00300 -0.00366 1.73724 A10 1.48342 -0.00023 -0.00179 -0.00089 -0.00266 1.48076 A11 2.02416 0.00257 0.01507 0.01007 0.02521 2.04936 A12 1.37418 -0.00218 -0.01432 -0.01021 -0.02446 1.34973 A13 2.09066 -0.00016 0.00044 0.00035 0.00075 2.09141 A14 2.08910 0.00022 -0.00047 0.00290 0.00241 2.09151 A15 1.73809 0.00071 -0.00034 -0.00006 -0.00040 1.73769 A16 2.00535 0.00011 0.00232 0.00103 0.00328 2.00863 A17 1.64583 -0.00033 -0.00175 -0.00545 -0.00722 1.63862 A18 1.74166 -0.00080 -0.00274 -0.00396 -0.00669 1.73497 A19 2.06196 -0.00017 -0.00009 -0.00151 -0.00159 2.06037 A20 2.05521 0.00012 -0.00342 0.00460 0.00117 2.05638 A21 2.13210 0.00008 0.00245 -0.00214 0.00031 2.13241 A22 1.74372 -0.00118 -0.00126 -0.00114 -0.00243 1.74129 A23 1.71598 0.00069 0.00501 0.00281 0.00778 1.72375 A24 1.56671 -0.00136 0.00097 -0.00370 -0.00264 1.56407 A25 2.09029 0.00171 0.00512 -0.00431 0.00067 2.09096 A26 2.09061 -0.00006 -0.00037 0.00007 -0.00034 2.09028 A27 2.09478 -0.00032 -0.00024 -0.00062 -0.00090 2.09388 A28 2.00753 -0.00003 -0.00450 0.00142 -0.00320 2.00433 A29 1.72977 0.00097 -0.00243 0.00197 -0.00049 1.72927 A30 1.65568 -0.00054 -0.00172 -0.00659 -0.00827 1.64741 A31 1.73206 -0.00064 -0.00084 -0.00192 -0.00276 1.72929 A32 2.09211 -0.00028 0.00257 -0.00050 0.00203 2.09414 A33 2.09214 0.00008 0.00010 0.00100 0.00108 2.09322 A34 2.00474 0.00026 -0.00033 0.00237 0.00200 2.00674 D1 0.24299 -0.00050 0.00733 -0.00094 0.00639 0.24939 D2 2.93570 -0.00121 -0.01142 -0.00166 -0.01303 2.92267 D3 -1.64041 0.00046 0.00777 0.00579 0.01359 -1.62682 D4 -1.23484 0.00068 0.00743 0.00467 0.01207 -1.22277 D5 3.11325 -0.00039 -0.00081 0.00076 -0.00007 3.11318 D6 -0.47723 -0.00110 -0.01956 0.00004 -0.01949 -0.49672 D7 1.22985 0.00057 -0.00037 0.00749 0.00713 1.23697 D8 1.63542 0.00079 -0.00071 0.00637 0.00561 1.64102 D9 -2.90874 -0.00042 -0.01204 -0.00724 -0.01928 -2.92801 D10 -0.25172 0.00001 -0.00619 0.00294 -0.00322 -0.25494 D11 1.61834 -0.00041 -0.00988 -0.00084 -0.01069 1.60765 D12 0.50324 -0.00046 -0.00459 -0.00814 -0.01275 0.49049 D13 -3.12293 -0.00004 0.00126 0.00204 0.00331 -3.11962 D14 -1.25287 -0.00046 -0.00243 -0.00174 -0.00416 -1.25703 D15 2.14841 -0.00002 0.00773 0.00125 0.00895 2.15737 D16 -1.41973 -0.00067 -0.00979 -0.00013 -0.00985 -1.42958 D17 0.26960 0.00041 -0.00488 0.00504 0.00026 0.26986 D18 -0.92617 -0.00041 0.00390 -0.00873 -0.00488 -0.93105 D19 -3.06164 -0.00023 0.00315 -0.00932 -0.00616 -3.06780 D20 -3.07868 -0.00009 0.00424 -0.00515 -0.00085 -3.07953 D21 1.06904 0.00010 0.00349 -0.00573 -0.00214 1.06690 D22 0.98114 -0.00030 0.00364 -0.00328 0.00035 0.98149 D23 -1.13633 -0.00008 0.00189 -0.00158 0.00031 -1.13602 D24 3.11894 -0.00011 0.00277 -0.00221 0.00054 3.11949 D25 -1.13406 -0.00019 0.00368 -0.00231 0.00138 -1.13268 D26 3.03165 0.00003 0.00193 -0.00060 0.00134 3.03299 D27 1.00374 0.00000 0.00281 -0.00124 0.00157 1.00532 D28 3.12116 -0.00010 0.00218 -0.00145 0.00072 3.12188 D29 1.00370 0.00013 0.00043 0.00026 0.00067 1.00437 D30 -1.02421 0.00009 0.00130 -0.00038 0.00091 -1.02331 D31 -1.60814 0.00007 0.00518 -0.00125 0.00400 -1.60414 D32 -1.19337 0.00013 0.00314 -0.00424 -0.00119 -1.19456 D33 0.23520 0.00012 0.01027 0.00141 0.01166 0.24686 D34 2.91128 -0.00087 -0.00369 0.00387 0.00020 2.91147 D35 1.25022 0.00023 0.00024 0.00341 0.00370 1.25393 D36 1.66499 0.00029 -0.00181 0.00042 -0.00149 1.66351 D37 3.09356 0.00028 0.00532 0.00607 0.01137 3.10493 D38 -0.51355 -0.00072 -0.00864 0.00853 -0.00010 -0.51364 D39 1.58409 -0.00010 -0.00740 0.00640 -0.00102 1.58308 D40 -2.93602 -0.00022 -0.01022 -0.00034 -0.01057 -2.94659 D41 -0.27009 0.00001 -0.00485 0.00710 0.00226 -0.26783 D42 -1.27531 -0.00020 -0.00297 0.00269 -0.00030 -1.27560 D43 0.48777 -0.00032 -0.00579 -0.00404 -0.00986 0.47791 D44 -3.12949 -0.00009 -0.00042 0.00339 0.00298 -3.12651 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.041054 0.001800 NO RMS Displacement 0.006680 0.001200 NO Predicted change in Energy=-1.022246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.790026 -3.248884 -0.936067 2 1 0 -4.853140 -3.483817 0.112102 3 6 0 -3.537679 -3.154441 -1.509482 4 1 0 -2.678228 -3.532036 -0.987020 5 1 0 -3.437613 -3.123066 -2.577740 6 6 0 -5.920243 -2.747657 -1.555573 7 1 0 -5.959783 -2.687495 -2.625995 8 1 0 -6.874649 -2.822449 -1.067993 9 6 0 -4.312543 -0.504549 -1.903134 10 1 0 -4.281720 -0.291265 -2.957592 11 6 0 -3.168240 -0.995234 -1.306212 12 1 0 -2.229554 -0.940056 -1.826364 13 1 0 -3.089950 -1.019539 -0.236079 14 6 0 -5.552080 -0.588164 -1.297984 15 1 0 -5.625445 -0.619416 -0.227772 16 1 0 -6.421214 -0.206743 -1.801349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076027 0.000000 3 C 1.380615 2.113874 0.000000 4 H 2.131305 2.437342 1.074337 0.000000 5 H 2.130714 3.060900 1.073393 1.809506 0.000000 6 C 1.382899 2.112292 2.417480 3.383661 2.710943 7 H 2.130574 3.058751 2.707624 3.764053 2.559960 8 H 2.131878 2.432391 3.382380 4.256761 3.766022 9 C 2.948658 3.637232 2.788782 3.560326 2.842046 10 H 3.618349 4.465639 3.293690 4.117880 2.979245 11 C 2.801095 3.323183 2.199996 2.603336 2.493394 12 H 3.560805 4.136614 2.591353 2.761189 2.605668 13 H 2.889675 3.050039 2.525832 2.654443 3.166871 14 C 2.791261 3.295703 3.269299 4.125785 3.540406 15 H 2.848458 2.986094 3.525323 4.212588 4.071514 16 H 3.558667 4.106015 4.133870 5.072538 4.243772 6 7 8 9 10 6 C 0.000000 7 H 1.072840 0.000000 8 H 1.074345 1.811783 0.000000 9 C 2.781552 2.828636 3.554505 0.000000 10 H 3.268682 2.944108 4.086656 1.076254 0.000000 11 C 3.272108 3.521120 4.139194 1.380767 2.112455 12 H 4.118487 4.196137 5.069066 2.129414 2.431458 13 H 3.569036 4.090198 4.273934 2.130498 3.058975 14 C 2.205744 2.517344 2.606551 1.381901 2.110987 15 H 2.525742 3.184369 2.668302 2.131606 3.060261 16 H 2.601466 2.654635 2.754148 2.132027 2.433408 11 12 13 14 15 11 C 0.000000 12 H 1.074586 0.000000 13 H 1.073268 1.809863 0.000000 14 C 2.418360 3.382631 2.715844 0.000000 15 H 2.709636 3.767012 2.566886 1.073179 0.000000 16 H 3.383595 4.255395 3.769354 1.074362 1.810992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.447067 -0.004327 0.301549 2 1 0 -1.820171 0.007998 1.310745 3 6 0 -1.064132 -1.216103 -0.237947 4 1 0 -1.349321 -2.132627 0.244600 5 1 0 -0.880831 -1.300166 -1.292227 6 6 0 -1.076018 1.201192 -0.265423 7 1 0 -0.888646 1.259630 -1.320156 8 1 0 -1.377005 2.123761 0.195543 9 6 0 1.438485 0.012604 -0.304990 10 1 0 1.785621 0.028349 -1.323602 11 6 0 1.083043 -1.204753 0.241106 12 1 0 1.366263 -2.114995 -0.254860 13 1 0 0.937474 -1.295086 1.300612 14 6 0 1.064337 1.213390 0.267528 15 1 0 0.885561 1.271167 1.324132 16 1 0 1.349160 2.139955 -0.195728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567130 3.6547840 2.3244705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5568142060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000074 -0.000612 0.000796 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614958719 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0022 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 -0.001862947 0.001907916 -0.000085370 2 1 0.000324052 -0.000115457 -0.000048508 3 6 0.003236954 0.011199481 -0.000226505 4 1 0.000027525 0.000150290 0.000089186 5 1 -0.000611357 -0.000693394 0.000343493 6 6 0.002966354 0.010161404 0.002393340 7 1 -0.000028957 0.000093608 0.000057580 8 1 -0.000091142 0.000279421 -0.000206344 9 6 -0.001657682 -0.000412455 0.000044732 10 1 0.000197050 0.000333459 0.000170904 11 6 -0.000808617 -0.010808685 -0.000446357 12 1 -0.000011721 0.000160024 0.000253045 13 1 -0.000669416 -0.000860934 -0.000151913 14 6 -0.001288995 -0.010996747 -0.002008148 15 1 0.000320270 -0.000124994 -0.000179024 16 1 -0.000041370 -0.000272937 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.011199481 RMS 0.003262970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011572518 RMS 0.001505874 Search for a local minimum. Step number 6 out of a maximum of 100 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 3 4 5 6 DE= -1.41D-04 DEPred=-1.02D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4270D+00 3.1420D-01 Trust test= 1.38D+00 RLast= 1.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00969 0.01204 0.02294 0.02326 0.03234 Eigenvalues --- 0.03448 0.03736 0.04854 0.05238 0.05550 Eigenvalues --- 0.06156 0.06364 0.06844 0.07584 0.07618 Eigenvalues --- 0.08091 0.08270 0.09251 0.09674 0.11486 Eigenvalues --- 0.13071 0.14142 0.15370 0.15550 0.15892 Eigenvalues --- 0.21089 0.30202 0.32885 0.34585 0.36528 Eigenvalues --- 0.36579 0.36772 0.36947 0.36951 0.37056 Eigenvalues --- 0.37223 0.42511 0.44277 0.47794 0.53322 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.00852269D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.24220 -1.71524 0.47304 Iteration 1 RMS(Cart)= 0.00949739 RMS(Int)= 0.00007640 Iteration 2 RMS(Cart)= 0.00006231 RMS(Int)= 0.00004873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004873 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00004 0.00043 -0.00056 -0.00013 2.03327 R2 2.60898 0.00081 0.00362 0.00095 0.00457 2.61355 R3 2.61330 -0.00153 -0.00631 0.00076 -0.00557 2.60773 R4 2.03020 0.00001 -0.00021 0.00023 0.00001 2.03022 R5 2.02842 -0.00015 0.00086 -0.00103 -0.00015 2.02826 R6 4.15739 -0.00626 0.00000 0.00000 0.00001 4.15740 R7 4.77313 -0.00279 -0.00417 -0.00455 -0.00869 4.76444 R8 4.71183 -0.00209 0.02631 0.00567 0.03199 4.74382 R9 4.92400 -0.00055 0.04257 0.01416 0.05668 4.98068 R10 2.02737 -0.00005 0.00050 -0.00083 -0.00033 2.02704 R11 2.03022 -0.00003 -0.00070 0.00042 -0.00028 2.02994 R12 4.16825 -0.01157 0.00000 0.00000 0.00000 4.16825 R13 2.03382 -0.00010 0.00068 -0.00100 -0.00033 2.03350 R14 2.60927 0.00076 0.00161 0.00270 0.00432 2.61359 R15 2.61141 -0.00119 -0.00469 0.00033 -0.00437 2.60705 R16 2.03067 0.00028 -0.00067 0.00042 -0.00023 2.03045 R17 2.02818 0.00043 0.00051 -0.00070 -0.00021 2.02798 R18 2.02801 -0.00020 0.00074 -0.00152 -0.00078 2.02723 R19 2.03025 -0.00006 -0.00120 0.00096 -0.00024 2.03001 A1 2.06317 -0.00045 -0.00167 -0.00094 -0.00256 2.06061 A2 2.05734 0.00011 0.00397 -0.00051 0.00349 2.06083 A3 2.12998 0.00040 -0.00247 0.00203 -0.00044 2.12954 A4 2.09397 0.00008 -0.00172 0.00121 -0.00044 2.09353 A5 2.09429 -0.00033 -0.00268 -0.00115 -0.00364 2.09065 A6 1.75289 -0.00111 -0.00470 -0.00303 -0.00779 1.74510 A7 1.58002 -0.00147 -0.00917 -0.00553 -0.01469 1.56533 A8 2.00389 -0.00007 0.00161 0.00022 0.00203 2.00592 A9 1.73724 -0.00014 -0.00388 -0.00092 -0.00485 1.73240 A10 1.48076 -0.00014 -0.00148 0.00123 -0.00030 1.48047 A11 2.04936 0.00240 0.01601 0.00439 0.02033 2.06970 A12 1.34973 -0.00194 -0.01583 -0.00505 -0.02087 1.32886 A13 2.09141 -0.00019 0.00049 -0.00036 0.00010 2.09151 A14 2.09151 0.00032 0.00347 0.00151 0.00498 2.09649 A15 1.73769 0.00029 -0.00015 0.00000 -0.00021 1.73748 A16 2.00863 -0.00008 0.00172 -0.00166 -0.00001 2.00862 A17 1.63862 0.00008 -0.00719 0.00155 -0.00560 1.63302 A18 1.73497 -0.00051 -0.00553 -0.00050 -0.00600 1.72897 A19 2.06037 -0.00004 -0.00189 0.00076 -0.00113 2.05924 A20 2.05638 0.00017 0.00493 -0.00163 0.00331 2.05969 A21 2.13241 -0.00009 -0.00211 0.00147 -0.00065 2.13175 A22 1.74129 -0.00091 -0.00174 -0.00040 -0.00220 1.73909 A23 1.72375 0.00069 0.00457 0.00145 0.00608 1.72984 A24 1.56407 -0.00107 -0.00426 -0.00208 -0.00637 1.55770 A25 2.09096 0.00170 -0.00437 -0.00265 -0.00709 2.08387 A26 2.09028 -0.00014 -0.00004 0.00201 0.00201 2.09228 A27 2.09388 -0.00057 -0.00087 -0.00151 -0.00230 2.09157 A28 2.00433 0.00015 0.00059 0.00006 0.00073 2.00506 A29 1.72927 0.00084 0.00186 0.00218 0.00401 1.73329 A30 1.64741 -0.00024 -0.00853 -0.00067 -0.00922 1.63819 A31 1.72929 -0.00056 -0.00258 0.00000 -0.00257 1.72672 A32 2.09414 -0.00042 -0.00009 -0.00204 -0.00212 2.09202 A33 2.09322 0.00021 0.00125 0.00232 0.00359 2.09680 A34 2.00674 0.00017 0.00281 -0.00106 0.00172 2.00846 D1 0.24939 -0.00041 0.00049 0.00003 0.00051 0.24990 D2 2.92267 -0.00118 -0.00458 0.00078 -0.00388 2.91879 D3 -1.62682 0.00046 0.00899 0.00270 0.01168 -1.61514 D4 -1.22277 0.00060 0.00745 0.00187 0.00934 -1.21343 D5 3.11318 -0.00018 0.00073 0.00234 0.00307 3.11624 D6 -0.49672 -0.00095 -0.00434 0.00309 -0.00133 -0.49805 D7 1.23697 0.00069 0.00923 0.00500 0.01423 1.25121 D8 1.64102 0.00083 0.00769 0.00418 0.01189 1.65292 D9 -2.92801 -0.00007 -0.01172 0.00409 -0.00767 -2.93569 D10 -0.25494 0.00002 0.00228 0.00242 0.00470 -0.25024 D11 1.60765 -0.00030 -0.00325 0.00235 -0.00094 1.60671 D12 0.49049 -0.00022 -0.01117 0.00187 -0.00931 0.48118 D13 -3.11962 -0.00012 0.00283 0.00020 0.00306 -3.11656 D14 -1.25703 -0.00044 -0.00270 0.00012 -0.00258 -1.25961 D15 2.15737 0.00015 0.00327 -0.00031 0.00297 2.16033 D16 -1.42958 -0.00054 -0.00229 0.00068 -0.00176 -1.43133 D17 0.26986 0.00053 0.00528 0.00468 0.01007 0.27992 D18 -0.93105 -0.00044 -0.01002 -0.00446 -0.01440 -0.94545 D19 -3.06780 -0.00024 -0.01085 -0.00690 -0.01772 -3.08552 D20 -3.07953 -0.00013 -0.00537 -0.00448 -0.00992 -3.08945 D21 1.06690 0.00007 -0.00620 -0.00692 -0.01324 1.05366 D22 0.98149 -0.00043 -0.00326 -0.00755 -0.01083 0.97066 D23 -1.13602 -0.00010 -0.00154 -0.00570 -0.00723 -1.14325 D24 3.11949 -0.00013 -0.00214 -0.00447 -0.00663 3.11285 D25 -1.13268 -0.00030 -0.00202 -0.00755 -0.00957 -1.14225 D26 3.03299 0.00003 -0.00030 -0.00570 -0.00597 3.02702 D27 1.00532 -0.00001 -0.00090 -0.00447 -0.00537 0.99994 D28 3.12188 -0.00016 -0.00132 -0.00611 -0.00745 3.11443 D29 1.00437 0.00017 0.00040 -0.00426 -0.00385 1.00052 D30 -1.02331 0.00013 -0.00019 -0.00303 -0.00325 -1.02656 D31 -1.60414 0.00006 -0.00030 -0.00177 -0.00209 -1.60623 D32 -1.19456 0.00010 -0.00466 -0.00352 -0.00816 -1.20272 D33 0.24686 0.00026 0.00406 0.00041 0.00450 0.25136 D34 2.91147 -0.00101 0.00399 0.00175 0.00573 2.91720 D35 1.25393 0.00025 0.00436 0.00042 0.00475 1.25867 D36 1.66351 0.00028 -0.00001 -0.00133 -0.00132 1.66219 D37 3.10493 0.00044 0.00872 0.00260 0.01133 3.11626 D38 -0.51364 -0.00083 0.00865 0.00394 0.01256 -0.50108 D39 1.58308 -0.00003 0.00626 0.00748 0.01374 1.59682 D40 -2.94659 0.00009 -0.00276 0.00748 0.00472 -2.94187 D41 -0.26783 0.00003 0.00773 0.00530 0.01303 -0.25479 D42 -1.27560 -0.00018 0.00265 0.00493 0.00759 -1.26801 D43 0.47791 -0.00006 -0.00637 0.00493 -0.00143 0.47648 D44 -3.12651 -0.00012 0.00412 0.00275 0.00688 -3.11963 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.032805 0.001800 NO RMS Displacement 0.009507 0.001200 NO Predicted change in Energy=-4.718129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.787976 -3.244815 -0.934424 2 1 0 -4.840700 -3.473943 0.115532 3 6 0 -3.537685 -3.154593 -1.518729 4 1 0 -2.675024 -3.530645 -1.000447 5 1 0 -3.449251 -3.133113 -2.588176 6 6 0 -5.920025 -2.749494 -1.548745 7 1 0 -5.963714 -2.689819 -2.618856 8 1 0 -6.872787 -2.815371 -1.057007 9 6 0 -4.311949 -0.504234 -1.903783 10 1 0 -4.272244 -0.284300 -2.956399 11 6 0 -3.169199 -0.996719 -1.300112 12 1 0 -2.225042 -0.932904 -1.809004 13 1 0 -3.103633 -1.031815 -0.229533 14 6 0 -5.552340 -0.588229 -1.305750 15 1 0 -5.628538 -0.621783 -0.236222 16 1 0 -6.422000 -0.213034 -1.812600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075959 0.000000 3 C 1.383033 2.114389 0.000000 4 H 2.133220 2.436960 1.074345 0.000000 5 H 2.130624 3.059792 1.073311 1.810620 0.000000 6 C 1.379952 2.111774 2.416723 3.382434 2.707823 7 H 2.127837 3.058250 2.704054 3.760548 2.553424 8 H 2.132108 2.436789 3.383956 4.258642 3.763779 9 C 2.945682 3.629929 2.787858 3.557345 2.850201 10 H 3.622018 4.464721 3.293183 4.112860 2.988084 11 C 2.794298 3.306751 2.199999 2.598998 2.510322 12 H 3.560682 4.123395 2.596766 2.757627 2.635662 13 H 2.869016 3.016697 2.521233 2.649937 3.177751 14 C 2.789190 3.294514 3.269620 4.126738 3.541756 15 H 2.841536 2.979805 3.525850 4.215301 4.072807 16 H 3.554282 4.105086 4.130181 5.070105 4.238586 6 7 8 9 10 6 C 0.000000 7 H 1.072664 0.000000 8 H 1.074198 1.811505 0.000000 9 C 2.784448 2.831332 3.551940 0.000000 10 H 3.282355 2.959988 4.095954 1.076080 0.000000 11 C 3.271251 3.523491 4.133178 1.383054 2.113655 12 H 4.125607 4.209546 5.070573 2.132586 2.434797 13 H 3.552859 4.078959 4.251154 2.131076 3.059449 14 C 2.205743 2.512003 2.601080 1.379590 2.110844 15 H 2.516910 3.172707 2.652108 2.127906 3.058234 16 H 2.599082 2.644719 2.747050 2.132001 2.436146 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073158 1.810092 0.000000 14 C 2.417903 3.382747 2.711306 0.000000 15 H 2.705695 3.762210 2.557991 1.072764 0.000000 16 H 3.384896 4.258249 3.766705 1.074233 1.811526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.443134 -0.001305 0.303961 2 1 0 -1.809032 0.003048 1.315784 3 6 0 -1.066728 -1.212901 -0.246616 4 1 0 -1.351973 -2.131368 0.232206 5 1 0 -0.895121 -1.287945 -1.303459 6 6 0 -1.075354 1.203775 -0.258878 7 1 0 -0.888985 1.265452 -1.313426 8 1 0 -1.365266 2.127179 0.207145 9 6 0 1.438861 0.008061 -0.305189 10 1 0 1.793882 0.014974 -1.320994 11 6 0 1.077035 -1.206991 0.247595 12 1 0 1.365630 -2.122138 -0.235825 13 1 0 0.918370 -1.286001 1.306014 14 6 0 1.068496 1.210866 0.259929 15 1 0 0.887179 1.271782 1.315503 16 1 0 1.350256 2.135991 -0.207760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576993 3.6585855 2.3267302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6215948088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000023 -0.000103 0.001366 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615046113 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0022 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 0.000210624 0.000600748 0.000066400 2 1 0.000036116 -0.000051716 0.000018230 3 6 0.002114732 0.012233146 0.001003897 4 1 -0.000057037 -0.000079292 -0.000056910 5 1 -0.000177218 -0.000065952 0.000260819 6 6 0.001915537 0.010031908 0.001285269 7 1 -0.000121312 -0.000163174 -0.000098979 8 1 -0.000000136 -0.000023360 -0.000017351 9 6 0.000258875 -0.000065823 -0.000143066 10 1 0.000062915 0.000196845 0.000038437 11 6 -0.002252306 -0.012053669 -0.001277286 12 1 -0.000091947 0.000062277 0.000065405 13 1 -0.000384427 -0.000382222 -0.000087599 14 6 -0.001580803 -0.010324637 -0.001110827 15 1 -0.000003468 0.000100774 0.000073686 16 1 0.000069854 -0.000015852 -0.000020127 ------------------------------------------------------------------- Cartesian Forces: Max 0.012233146 RMS 0.003305533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010208817 RMS 0.001389114 Search for a local minimum. Step number 7 out of a maximum of 100 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 3 4 5 6 7 DE= -8.74D-05 DEPred=-4.72D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 1.4270D+00 2.8497D-01 Trust test= 1.85D+00 RLast= 9.50D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00767 0.01281 0.02212 0.02311 0.02610 Eigenvalues --- 0.03398 0.03818 0.04858 0.05045 0.05626 Eigenvalues --- 0.06325 0.06356 0.06761 0.07308 0.07651 Eigenvalues --- 0.08011 0.08295 0.09247 0.09640 0.11313 Eigenvalues --- 0.12946 0.14225 0.15409 0.15448 0.15809 Eigenvalues --- 0.20618 0.30024 0.33021 0.34440 0.36527 Eigenvalues --- 0.36578 0.36762 0.36946 0.36954 0.37058 Eigenvalues --- 0.37264 0.42557 0.45439 0.47880 0.52554 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.02521836D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35246 -0.32069 -0.15732 0.12555 Iteration 1 RMS(Cart)= 0.00575779 RMS(Int)= 0.00003175 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00002412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002412 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 0.00003 0.00003 0.00001 0.00005 2.03332 R2 2.61355 -0.00018 0.00111 -0.00104 0.00006 2.61362 R3 2.60773 -0.00038 -0.00215 0.00077 -0.00139 2.60634 R4 2.03022 -0.00005 -0.00006 -0.00009 -0.00015 2.03007 R5 2.02826 0.00030 -0.00067 0.00008 -0.00060 2.02766 R6 4.15740 -0.00645 0.00000 0.00000 0.00000 4.15739 R7 4.76444 -0.00276 -0.00687 -0.00144 -0.00831 4.75613 R8 4.74382 -0.00246 0.00423 0.00282 0.00708 4.75090 R9 4.98068 -0.00097 0.01134 0.00757 0.01890 4.99958 R10 2.02704 0.00009 -0.00001 0.00031 0.00030 2.02734 R11 2.02994 -0.00001 -0.00017 0.00011 -0.00006 2.02988 R12 4.16825 -0.01021 0.00000 0.00000 0.00000 4.16825 R13 2.03350 0.00000 -0.00005 -0.00003 -0.00008 2.03342 R14 2.61359 -0.00022 0.00088 -0.00079 0.00010 2.61369 R15 2.60705 -0.00023 -0.00132 0.00056 -0.00076 2.60629 R16 2.03045 0.00036 -0.00025 -0.00009 -0.00033 2.03012 R17 2.02798 0.00058 -0.00043 0.00021 -0.00020 2.02778 R18 2.02723 0.00007 -0.00012 0.00023 0.00011 2.02734 R19 2.03001 -0.00005 -0.00028 0.00010 -0.00018 2.02983 A1 2.06061 -0.00005 -0.00147 0.00092 -0.00053 2.06008 A2 2.06083 -0.00008 0.00198 -0.00046 0.00153 2.06236 A3 2.12954 0.00017 0.00009 -0.00053 -0.00045 2.12909 A4 2.09353 -0.00002 -0.00012 0.00010 0.00001 2.09354 A5 2.09065 -0.00030 -0.00012 -0.00059 -0.00062 2.09003 A6 1.74510 -0.00072 -0.00305 -0.00095 -0.00402 1.74107 A7 1.56533 -0.00109 -0.00623 -0.00248 -0.00872 1.55661 A8 2.00592 -0.00011 0.00111 0.00011 0.00131 2.00723 A9 1.73240 -0.00006 -0.00165 0.00029 -0.00138 1.73101 A10 1.48047 -0.00009 0.00029 0.00148 0.00179 1.48226 A11 2.06970 0.00221 0.00390 0.00209 0.00590 2.07560 A12 1.32886 -0.00179 -0.00427 -0.00263 -0.00693 1.32193 A13 2.09151 -0.00015 -0.00006 0.00029 0.00023 2.09174 A14 2.09649 0.00013 0.00196 -0.00128 0.00069 2.09718 A15 1.73748 0.00006 0.00001 0.00015 0.00011 1.73759 A16 2.00862 -0.00004 -0.00052 0.00003 -0.00050 2.00812 A17 1.63302 0.00034 -0.00173 0.00167 -0.00004 1.63298 A18 1.72897 -0.00027 -0.00159 0.00047 -0.00110 1.72787 A19 2.05924 0.00012 -0.00042 0.00100 0.00058 2.05982 A20 2.05969 0.00008 0.00213 0.00003 0.00215 2.06185 A21 2.13175 -0.00017 -0.00088 -0.00104 -0.00194 2.12982 A22 1.73909 -0.00058 -0.00051 0.00048 -0.00008 1.73901 A23 1.72984 0.00075 0.00104 0.00102 0.00208 1.73192 A24 1.55770 -0.00083 -0.00259 -0.00084 -0.00347 1.55423 A25 2.08387 0.00189 -0.00386 -0.00087 -0.00477 2.07910 A26 2.09228 -0.00035 0.00080 0.00008 0.00090 2.09318 A27 2.09157 -0.00052 -0.00078 -0.00053 -0.00129 2.09029 A28 2.00506 0.00011 0.00137 0.00014 0.00154 2.00660 A29 1.73329 0.00048 0.00205 0.00110 0.00314 1.73642 A30 1.63819 0.00004 -0.00305 0.00003 -0.00301 1.63518 A31 1.72672 -0.00034 -0.00077 0.00089 0.00012 1.72685 A32 2.09202 -0.00019 -0.00138 0.00081 -0.00055 2.09148 A33 2.09680 0.00006 0.00127 -0.00109 0.00019 2.09700 A34 2.00846 0.00004 0.00076 -0.00061 0.00015 2.00861 D1 0.24990 -0.00017 -0.00159 0.00187 0.00026 0.25016 D2 2.91879 -0.00124 0.00130 0.00098 0.00226 2.92105 D3 -1.61514 0.00039 0.00245 0.00210 0.00456 -1.61058 D4 -1.21343 0.00057 0.00167 0.00160 0.00326 -1.21017 D5 3.11624 -0.00003 0.00130 0.00153 0.00280 3.11905 D6 -0.49805 -0.00111 0.00419 0.00064 0.00480 -0.49325 D7 1.25121 0.00052 0.00534 0.00176 0.00710 1.25831 D8 1.65292 0.00070 0.00456 0.00126 0.00580 1.65872 D9 -2.93569 0.00006 -0.00007 0.00207 0.00198 -2.93371 D10 -0.25024 -0.00009 0.00322 -0.00030 0.00291 -0.24733 D11 1.60671 -0.00034 0.00199 -0.00008 0.00190 1.60860 D12 0.48118 -0.00007 -0.00245 0.00220 -0.00025 0.48093 D13 -3.11656 -0.00023 0.00084 -0.00018 0.00068 -3.11588 D14 -1.25961 -0.00047 -0.00039 0.00005 -0.00034 -1.25994 D15 2.16033 0.00049 -0.00075 0.00037 -0.00043 2.15990 D16 -1.43133 -0.00051 0.00171 -0.00046 0.00117 -1.43017 D17 0.27992 0.00052 0.00487 0.00262 0.00749 0.28741 D18 -0.94545 -0.00048 -0.00628 -0.00327 -0.00952 -0.95497 D19 -3.08552 -0.00017 -0.00729 -0.00381 -0.01109 -3.09660 D20 -3.08945 -0.00022 -0.00467 -0.00317 -0.00787 -3.09732 D21 1.05366 0.00009 -0.00567 -0.00371 -0.00943 1.04423 D22 0.97066 -0.00023 -0.00479 -0.00181 -0.00660 0.96406 D23 -1.14325 -0.00012 -0.00305 -0.00285 -0.00589 -1.14914 D24 3.11285 -0.00012 -0.00307 -0.00237 -0.00544 3.10742 D25 -1.14225 -0.00016 -0.00432 -0.00252 -0.00685 -1.14910 D26 3.02702 -0.00006 -0.00258 -0.00356 -0.00614 3.02089 D27 0.99994 -0.00006 -0.00260 -0.00308 -0.00568 0.99426 D28 3.11443 -0.00015 -0.00319 -0.00297 -0.00617 3.10826 D29 1.00052 -0.00005 -0.00145 -0.00401 -0.00546 0.99506 D30 -1.02656 -0.00005 -0.00147 -0.00353 -0.00501 -1.03157 D31 -1.60623 0.00008 -0.00201 0.00010 -0.00192 -1.60815 D32 -1.20272 0.00023 -0.00376 -0.00084 -0.00459 -1.20731 D33 0.25136 0.00048 -0.00081 0.00167 0.00085 0.25221 D34 2.91720 -0.00130 0.00302 0.00099 0.00400 2.92120 D35 1.25867 0.00020 0.00173 0.00006 0.00177 1.26044 D36 1.66219 0.00035 -0.00002 -0.00088 -0.00090 1.66129 D37 3.11626 0.00060 0.00292 0.00164 0.00454 3.12081 D38 -0.50108 -0.00118 0.00675 0.00095 0.00769 -0.49339 D39 1.59682 -0.00018 0.00681 0.00211 0.00892 1.60574 D40 -2.94187 0.00012 0.00408 0.00304 0.00712 -2.93475 D41 -0.25479 -0.00010 0.00597 0.00068 0.00665 -0.24814 D42 -1.26801 -0.00030 0.00347 0.00199 0.00547 -1.26255 D43 0.47648 -0.00001 0.00074 0.00292 0.00367 0.48015 D44 -3.11963 -0.00023 0.00263 0.00057 0.00320 -3.11643 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.019322 0.001800 NO RMS Displacement 0.005760 0.001200 NO Predicted change in Energy=-1.154283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.785892 -3.243138 -0.933146 2 1 0 -4.833318 -3.470727 0.117423 3 6 0 -3.538245 -3.154770 -1.523436 4 1 0 -2.673562 -3.530954 -1.008792 5 1 0 -3.455616 -3.132860 -2.593018 6 6 0 -5.919892 -2.750504 -1.544368 7 1 0 -5.968129 -2.694597 -2.614647 8 1 0 -6.870815 -2.813669 -1.048798 9 6 0 -4.310320 -0.503326 -1.905003 10 1 0 -4.265373 -0.278616 -2.956355 11 6 0 -3.170603 -0.997568 -1.296930 12 1 0 -2.223200 -0.930550 -1.798968 13 1 0 -3.113858 -1.040153 -0.226224 14 6 0 -5.551949 -0.588264 -1.310608 15 1 0 -5.630624 -0.620084 -0.241150 16 1 0 -6.420711 -0.215032 -1.820238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.383067 2.114111 0.000000 4 H 2.133189 2.436500 1.074267 0.000000 5 H 2.130016 3.059201 1.072992 1.811038 0.000000 6 C 1.379216 2.112087 2.415804 3.381508 2.705276 7 H 2.127446 3.058493 2.703116 3.759313 2.550542 8 H 2.131836 2.437866 3.383438 4.258289 3.761660 9 C 2.945716 3.628940 2.787804 3.556501 2.849269 10 H 3.626666 4.467690 3.294576 4.111516 2.989052 11 C 2.789997 3.298717 2.199997 2.597713 2.514070 12 H 3.558806 4.115553 2.598541 2.754869 2.645663 13 H 2.854572 2.997054 2.516837 2.647709 3.177725 14 C 2.788848 3.296103 3.269136 4.127423 3.537535 15 H 2.841275 2.981684 3.528022 4.219793 4.071362 16 H 3.553729 4.107785 4.127804 5.069014 4.231158 6 7 8 9 10 6 C 0.000000 7 H 1.072823 0.000000 8 H 1.074167 1.811326 0.000000 9 C 2.787577 2.837886 3.553436 0.000000 10 H 3.292624 2.975418 4.105314 1.076038 0.000000 11 C 3.269954 3.527384 4.129330 1.383107 2.114026 12 H 4.128266 4.219205 5.070426 2.133035 2.436192 13 H 3.540710 4.072913 4.235176 2.130259 3.059337 14 C 2.205743 2.512043 2.600073 1.379188 2.111787 15 H 2.514109 3.170332 2.646165 2.127261 3.058243 16 H 2.599142 2.642756 2.747841 2.131677 2.437271 11 12 13 14 15 11 C 0.000000 12 H 1.074293 0.000000 13 H 1.073054 1.810748 0.000000 14 C 2.416304 3.381749 2.706359 0.000000 15 H 2.703492 3.759484 2.551625 1.072821 0.000000 16 H 3.383699 4.258112 3.762577 1.074138 1.811581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.441619 -0.000451 0.304756 2 1 0 -1.805826 -0.000303 1.317226 3 6 0 -1.068339 -1.210412 -0.251599 4 1 0 -1.354706 -2.130323 0.223591 5 1 0 -0.896733 -1.280109 -1.308484 6 6 0 -1.074872 1.205381 -0.255334 7 1 0 -0.892168 1.270428 -1.310483 8 1 0 -1.361100 2.127952 0.214529 9 6 0 1.440261 0.004459 -0.305151 10 1 0 1.801332 0.006269 -1.318798 11 6 0 1.073313 -1.207257 0.251695 12 1 0 1.363531 -2.125655 -0.224146 13 1 0 0.905018 -1.278424 1.309077 14 6 0 1.070830 1.209042 0.255796 15 1 0 0.890228 1.273158 1.311361 16 1 0 1.352982 2.132434 -0.214852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612872 3.6585612 2.3278635 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6633351533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000154 0.000798 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615062405 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0022 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 0.000650888 -0.000003845 0.000082167 2 1 -0.000069755 0.000027577 0.000005220 3 6 0.001995963 0.012416762 0.001455940 4 1 0.000001397 -0.000121046 -0.000103694 5 1 -0.000030023 -0.000019794 0.000041765 6 6 0.001396200 0.010265974 0.000862372 7 1 -0.000055638 -0.000145238 0.000008739 8 1 -0.000000760 -0.000078043 0.000022880 9 6 0.000626941 -0.000032052 -0.000077176 10 1 -0.000039202 0.000041375 0.000022256 11 6 -0.002362515 -0.012245421 -0.001438953 12 1 0.000013954 0.000004651 0.000051788 13 1 -0.000119693 -0.000088081 -0.000060805 14 6 -0.001959972 -0.010207657 -0.000871191 15 1 -0.000054607 0.000094436 -0.000000873 16 1 0.000006824 0.000090403 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.012416762 RMS 0.003340752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010079995 RMS 0.001378431 Search for a local minimum. Step number 8 out of a maximum of 100 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 3 4 5 6 7 8 DE= -1.63D-05 DEPred=-1.15D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.4270D+00 1.3416D-01 Trust test= 1.41D+00 RLast= 4.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00637 0.01147 0.02086 0.02319 0.02444 Eigenvalues --- 0.03394 0.03881 0.04839 0.04950 0.05613 Eigenvalues --- 0.06135 0.06358 0.06774 0.07491 0.07692 Eigenvalues --- 0.08080 0.08336 0.09253 0.09624 0.11256 Eigenvalues --- 0.12763 0.14340 0.15334 0.15610 0.15856 Eigenvalues --- 0.20055 0.30069 0.32836 0.34379 0.36526 Eigenvalues --- 0.36581 0.36772 0.36946 0.36954 0.37062 Eigenvalues --- 0.37463 0.42544 0.46385 0.48138 0.55433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.04563308D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92878 -1.06448 -0.17104 0.49432 -0.18759 Iteration 1 RMS(Cart)= 0.00297796 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00002258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002258 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 -0.00009 0.00009 0.00000 2.03332 R2 2.61362 -0.00009 -0.00109 0.00009 -0.00100 2.61262 R3 2.60634 0.00018 0.00104 0.00023 0.00127 2.60761 R4 2.03007 -0.00001 -0.00005 0.00001 -0.00004 2.03003 R5 2.02766 0.00053 -0.00036 0.00014 -0.00021 2.02745 R6 4.15739 -0.00647 -0.00001 0.00000 0.00000 4.15739 R7 4.75613 -0.00261 -0.00320 -0.00074 -0.00394 4.75220 R8 4.75090 -0.00248 0.00056 0.00028 0.00082 4.75173 R9 4.99958 -0.00105 0.00542 0.00024 0.00568 5.00526 R10 2.02734 -0.00001 0.00014 -0.00016 -0.00002 2.02733 R11 2.02988 0.00002 0.00019 -0.00011 0.00008 2.02996 R12 4.16825 -0.01008 0.00000 0.00000 0.00000 4.16825 R13 2.03342 -0.00001 -0.00023 0.00013 -0.00009 2.03332 R14 2.61369 -0.00010 -0.00047 -0.00061 -0.00108 2.61262 R15 2.60629 0.00021 0.00084 0.00052 0.00135 2.60764 R16 2.03012 0.00047 -0.00001 -0.00004 -0.00007 2.03005 R17 2.02778 0.00056 -0.00005 -0.00020 -0.00026 2.02752 R18 2.02734 0.00000 -0.00006 0.00006 0.00000 2.02734 R19 2.02983 0.00003 0.00027 -0.00015 0.00012 2.02995 A1 2.06008 0.00009 0.00060 0.00002 0.00059 2.06067 A2 2.06236 -0.00020 -0.00043 -0.00023 -0.00068 2.06169 A3 2.12909 0.00013 0.00005 0.00021 0.00026 2.12935 A4 2.09354 0.00006 0.00044 0.00037 0.00078 2.09432 A5 2.09003 -0.00035 -0.00019 -0.00001 -0.00029 2.08974 A6 1.74107 -0.00061 -0.00141 -0.00035 -0.00172 1.73935 A7 1.55661 -0.00088 -0.00333 -0.00054 -0.00387 1.55274 A8 2.00723 -0.00019 0.00032 -0.00036 -0.00014 2.00708 A9 1.73101 -0.00005 0.00023 0.00022 0.00048 1.73149 A10 1.48226 -0.00011 0.00179 0.00049 0.00231 1.48456 A11 2.07560 0.00212 0.00106 0.00020 0.00129 2.07689 A12 1.32193 -0.00175 -0.00187 -0.00039 -0.00226 1.31967 A13 2.09174 -0.00019 0.00015 -0.00022 -0.00006 2.09168 A14 2.09718 0.00013 -0.00096 0.00003 -0.00093 2.09625 A15 1.73759 0.00008 0.00011 -0.00019 -0.00005 1.73754 A16 2.00812 -0.00001 -0.00053 0.00018 -0.00033 2.00779 A17 1.63298 0.00034 0.00223 0.00001 0.00223 1.63521 A18 1.72787 -0.00027 0.00074 0.00021 0.00094 1.72880 A19 2.05982 0.00008 0.00114 -0.00037 0.00077 2.06059 A20 2.06185 -0.00014 -0.00019 0.00015 -0.00004 2.06181 A21 2.12982 0.00009 -0.00081 0.00028 -0.00053 2.12928 A22 1.73901 -0.00062 0.00046 -0.00023 0.00025 1.73927 A23 1.73192 0.00075 0.00074 -0.00030 0.00041 1.73233 A24 1.55423 -0.00083 -0.00116 -0.00037 -0.00151 1.55272 A25 2.07910 0.00202 -0.00161 -0.00032 -0.00192 2.07717 A26 2.09318 -0.00027 0.00052 0.00052 0.00102 2.09421 A27 2.09029 -0.00045 -0.00070 -0.00003 -0.00076 2.08953 A28 2.00660 -0.00006 0.00050 -0.00010 0.00037 2.00696 A29 1.73642 0.00030 0.00154 -0.00018 0.00137 1.73779 A30 1.63518 0.00015 0.00030 -0.00023 0.00007 1.63525 A31 1.72685 -0.00028 0.00097 0.00069 0.00166 1.72851 A32 2.09148 -0.00017 0.00019 0.00001 0.00019 2.09167 A33 2.09700 0.00010 -0.00060 -0.00019 -0.00080 2.09620 A34 2.00861 -0.00001 -0.00084 0.00006 -0.00076 2.00785 D1 0.25016 -0.00009 0.00117 0.00076 0.00193 0.25209 D2 2.92105 -0.00128 0.00202 0.00066 0.00272 2.92377 D3 -1.61058 0.00034 0.00161 0.00059 0.00221 -1.60837 D4 -1.21017 0.00056 0.00105 0.00053 0.00158 -1.20860 D5 3.11905 -0.00001 0.00188 0.00069 0.00257 3.12162 D6 -0.49325 -0.00120 0.00274 0.00058 0.00336 -0.48989 D7 1.25831 0.00042 0.00233 0.00051 0.00285 1.26115 D8 1.65872 0.00064 0.00177 0.00046 0.00221 1.66093 D9 -2.93371 0.00003 0.00395 -0.00043 0.00353 -2.93017 D10 -0.24733 -0.00014 0.00057 -0.00041 0.00016 -0.24717 D11 1.60860 -0.00037 0.00119 -0.00027 0.00094 1.60954 D12 0.48093 -0.00009 0.00309 -0.00039 0.00271 0.48364 D13 -3.11588 -0.00026 -0.00029 -0.00037 -0.00067 -3.11655 D14 -1.25994 -0.00049 0.00034 -0.00023 0.00011 -1.25984 D15 2.15990 0.00059 -0.00043 -0.00011 -0.00054 2.15936 D16 -1.43017 -0.00048 0.00040 -0.00002 0.00045 -1.42972 D17 0.28741 0.00043 0.00354 0.00049 0.00400 0.29142 D18 -0.95497 -0.00030 -0.00382 -0.00037 -0.00422 -0.95919 D19 -3.09660 -0.00005 -0.00473 -0.00075 -0.00551 -3.10211 D20 -3.09732 -0.00016 -0.00399 -0.00072 -0.00468 -3.10200 D21 1.04423 0.00008 -0.00490 -0.00111 -0.00596 1.03827 D22 0.96406 -0.00025 -0.00330 -0.00057 -0.00387 0.96019 D23 -1.14914 -0.00016 -0.00382 -0.00050 -0.00433 -1.15347 D24 3.10742 -0.00014 -0.00320 -0.00062 -0.00381 3.10361 D25 -1.14910 -0.00015 -0.00400 -0.00032 -0.00432 -1.15342 D26 3.02089 -0.00006 -0.00452 -0.00024 -0.00478 3.01611 D27 0.99426 -0.00004 -0.00390 -0.00036 -0.00426 0.99000 D28 3.10826 -0.00017 -0.00406 -0.00053 -0.00459 3.10368 D29 0.99506 -0.00008 -0.00458 -0.00046 -0.00504 0.99002 D30 -1.03157 -0.00007 -0.00396 -0.00058 -0.00452 -1.03609 D31 -1.60815 0.00010 -0.00064 0.00028 -0.00035 -1.60850 D32 -1.20731 0.00033 -0.00153 0.00020 -0.00135 -1.20866 D33 0.25221 0.00051 0.00074 -0.00006 0.00067 0.25289 D34 2.92120 -0.00138 0.00139 0.00086 0.00226 2.92346 D35 1.26044 0.00019 -0.00004 0.00054 0.00051 1.26096 D36 1.66129 0.00041 -0.00093 0.00046 -0.00049 1.66080 D37 3.12081 0.00060 0.00134 0.00020 0.00153 3.12234 D38 -0.49339 -0.00129 0.00199 0.00111 0.00312 -0.49027 D39 1.60574 -0.00027 0.00375 -0.00002 0.00372 1.60946 D40 -2.93475 0.00005 0.00510 -0.00040 0.00469 -2.93005 D41 -0.24814 -0.00016 0.00177 -0.00067 0.00109 -0.24705 D42 -1.26255 -0.00039 0.00294 -0.00020 0.00274 -1.25981 D43 0.48015 -0.00007 0.00430 -0.00058 0.00371 0.48386 D44 -3.11643 -0.00028 0.00096 -0.00085 0.00011 -3.11632 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.009458 0.001800 NO RMS Displacement 0.002978 0.001200 NO Predicted change in Energy=-1.550349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784211 -3.242530 -0.932785 2 1 0 -4.830228 -3.469198 0.118049 3 6 0 -3.538197 -3.154853 -1.525384 4 1 0 -2.672330 -3.532081 -1.013546 5 1 0 -3.458154 -3.131353 -2.595016 6 6 0 -5.920214 -2.750800 -1.542532 7 1 0 -5.971685 -2.698738 -2.612846 8 1 0 -6.869745 -2.814532 -1.044282 9 6 0 -4.308866 -0.502850 -1.905287 10 1 0 -4.262144 -0.276238 -2.956102 11 6 0 -3.171127 -0.997915 -1.295477 12 1 0 -2.221948 -0.930087 -1.793963 13 1 0 -3.118573 -1.043819 -0.224832 14 6 0 -5.552138 -0.588159 -1.312724 15 1 0 -5.632991 -0.617556 -0.243357 16 1 0 -6.419554 -0.214100 -1.824171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.382539 2.114008 0.000000 4 H 2.133168 2.437414 1.074246 0.000000 5 H 2.129272 3.058995 1.072880 1.810843 0.000000 6 C 1.379889 2.112272 2.416104 3.382156 2.704493 7 H 2.128006 3.058483 2.704159 3.760048 2.550551 8 H 2.131916 2.437054 3.383267 4.258417 3.760865 9 C 2.945770 3.628350 2.787719 3.556640 2.847536 10 H 3.628396 4.468570 3.295069 4.111149 2.988053 11 C 2.787810 3.295134 2.199996 2.598131 2.514507 12 H 3.557276 4.111690 2.598890 2.753591 2.648671 13 H 2.847785 2.988276 2.514754 2.648141 3.176615 14 C 2.789220 3.296763 3.269419 4.129102 3.535092 15 H 2.843629 2.984443 3.531237 4.225300 4.071780 16 H 3.555320 4.110210 4.127895 5.070285 4.227819 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.074209 1.811164 0.000000 9 C 2.789500 2.843858 3.555742 0.000000 10 H 3.297094 2.984771 4.110666 1.075988 0.000000 11 C 3.269728 3.531485 4.128314 1.382536 2.113957 12 H 4.129816 4.226017 5.071013 2.133108 2.437312 13 H 3.535436 4.072053 4.228264 2.129172 3.058884 14 C 2.205743 2.514136 2.600939 1.379904 2.112362 15 H 2.514176 3.171831 2.645325 2.128021 3.058546 16 H 2.600674 2.644999 2.751934 2.131891 2.437118 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.072916 1.810812 0.000000 14 C 2.416074 3.382110 2.704325 0.000000 15 H 2.704146 3.759955 2.550361 1.072822 0.000000 16 H 3.383217 4.258338 3.760690 1.074201 1.811196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.440926 -0.000261 0.305092 2 1 0 -1.804159 -0.000865 1.317914 3 6 0 -1.069482 -1.209157 -0.253490 4 1 0 -1.357328 -2.130045 0.218861 5 1 0 -0.896686 -1.276324 -1.310231 6 6 0 -1.074265 1.206942 -0.253757 7 1 0 -0.895655 1.274227 -1.309457 8 1 0 -1.360259 2.128371 0.218579 9 6 0 1.440953 0.001806 -0.305097 10 1 0 1.804248 0.001705 -1.317898 11 6 0 1.071318 -1.207674 0.253417 12 1 0 1.361285 -2.128060 -0.218639 13 1 0 0.898867 -1.274986 1.310241 14 6 0 1.072290 1.208400 0.253788 15 1 0 0.893628 1.275369 1.309507 16 1 0 1.356727 2.130275 -0.218598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612508 3.6581695 2.3277051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6563806285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000017 0.000507 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615066410 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0022 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 0.000155172 -0.000050776 -0.000000799 2 1 -0.000005630 0.000020072 0.000008638 3 6 0.001981759 0.012143196 0.001382630 4 1 -0.000000942 -0.000038104 -0.000021081 5 1 0.000001397 -0.000009666 -0.000047583 6 6 0.001699699 0.010383064 0.001048425 7 1 0.000010876 -0.000020622 -0.000012446 8 1 0.000009221 -0.000026332 0.000009410 9 6 0.000136474 -0.000028482 0.000000511 10 1 -0.000028438 -0.000013380 -0.000008393 11 6 -0.002154208 -0.012023931 -0.001325674 12 1 0.000005732 -0.000021028 0.000008824 13 1 0.000004953 -0.000021677 0.000026977 14 6 -0.001842183 -0.010345591 -0.001072281 15 1 0.000014621 0.000013654 0.000004501 16 1 0.000011497 0.000039601 -0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.012143196 RMS 0.003315674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010380170 RMS 0.001391719 Search for a local minimum. Step number 9 out of a maximum of 100 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 3 4 5 6 7 8 9 DE= -4.00D-06 DEPred=-1.55D-06 R= 2.58D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 1.4270D+00 7.0580D-02 Trust test= 2.58D+00 RLast= 2.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00606 0.01106 0.02187 0.02315 0.02415 Eigenvalues --- 0.03401 0.03769 0.04799 0.04885 0.05404 Eigenvalues --- 0.05719 0.06362 0.06783 0.07356 0.07539 Eigenvalues --- 0.08024 0.08325 0.09273 0.09616 0.11263 Eigenvalues --- 0.12462 0.14389 0.15247 0.15418 0.15965 Eigenvalues --- 0.20421 0.30149 0.32512 0.34404 0.36525 Eigenvalues --- 0.36584 0.36771 0.36947 0.36948 0.37066 Eigenvalues --- 0.37411 0.40471 0.42573 0.47913 0.53974 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.02509775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16898 -0.15946 -0.04625 0.05686 -0.02013 Iteration 1 RMS(Cart)= 0.00035499 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00001 0.00001 0.00001 2.03333 R2 2.61262 0.00002 -0.00024 -0.00013 -0.00037 2.61225 R3 2.60761 -0.00010 0.00031 0.00000 0.00031 2.60792 R4 2.03003 0.00000 -0.00001 0.00001 0.00001 2.03004 R5 2.02745 0.00059 0.00002 0.00009 0.00011 2.02756 R6 4.15739 -0.00638 0.00000 0.00000 0.00000 4.15739 R7 4.75220 -0.00248 -0.00024 -0.00021 -0.00045 4.75175 R8 4.75173 -0.00244 -0.00002 0.00007 0.00005 4.75178 R9 5.00526 -0.00103 0.00041 -0.00029 0.00012 5.00538 R10 2.02733 0.00001 0.00001 0.00002 0.00003 2.02736 R11 2.02996 0.00000 0.00002 -0.00001 0.00000 2.02996 R12 4.16825 -0.01038 0.00000 0.00000 0.00000 4.16825 R13 2.03332 0.00000 0.00000 0.00000 0.00001 2.03333 R14 2.61262 0.00011 -0.00027 -0.00002 -0.00028 2.61233 R15 2.60764 -0.00008 0.00028 -0.00003 0.00026 2.60790 R16 2.03005 0.00048 -0.00001 0.00001 0.00000 2.03006 R17 2.02752 0.00060 -0.00001 0.00007 0.00006 2.02758 R18 2.02734 0.00000 0.00003 -0.00002 0.00001 2.02735 R19 2.02995 0.00001 0.00002 0.00001 0.00003 2.02997 A1 2.06067 0.00007 0.00020 -0.00003 0.00016 2.06083 A2 2.06169 -0.00011 -0.00021 0.00011 -0.00010 2.06159 A3 2.12935 0.00006 -0.00001 -0.00009 -0.00010 2.12925 A4 2.09432 0.00006 0.00011 0.00000 0.00011 2.09443 A5 2.08974 -0.00033 -0.00005 0.00001 -0.00004 2.08969 A6 1.73935 -0.00060 -0.00011 -0.00005 -0.00016 1.73919 A7 1.55274 -0.00083 -0.00029 -0.00008 -0.00036 1.55238 A8 2.00708 -0.00019 -0.00008 -0.00004 -0.00012 2.00696 A9 1.73149 -0.00006 0.00017 0.00011 0.00029 1.73178 A10 1.48456 -0.00017 0.00036 0.00010 0.00046 1.48502 A11 2.07689 0.00207 0.00004 0.00006 0.00010 2.07699 A12 1.31967 -0.00171 -0.00017 -0.00008 -0.00025 1.31942 A13 2.09168 -0.00017 0.00000 -0.00014 -0.00014 2.09153 A14 2.09625 0.00011 -0.00029 -0.00001 -0.00029 2.09596 A15 1.73754 0.00021 -0.00001 0.00006 0.00006 1.73760 A16 2.00779 0.00002 0.00001 0.00006 0.00007 2.00786 A17 1.63521 0.00019 0.00044 0.00005 0.00048 1.63569 A18 1.72880 -0.00032 0.00023 0.00009 0.00032 1.72912 A19 2.06059 0.00003 0.00015 0.00012 0.00027 2.06086 A20 2.06181 -0.00015 -0.00008 -0.00013 -0.00021 2.06160 A21 2.12928 0.00015 -0.00008 0.00000 -0.00008 2.12921 A22 1.73927 -0.00073 0.00007 -0.00007 0.00001 1.73927 A23 1.73233 0.00076 0.00002 -0.00024 -0.00022 1.73211 A24 1.55272 -0.00093 -0.00011 -0.00013 -0.00023 1.55248 A25 2.07717 0.00204 -0.00010 -0.00012 -0.00022 2.07696 A26 2.09421 -0.00025 0.00010 0.00008 0.00018 2.09438 A27 2.08953 -0.00036 -0.00007 0.00017 0.00010 2.08962 A28 2.00696 -0.00013 -0.00001 -0.00005 -0.00006 2.00690 A29 1.73779 0.00033 0.00010 -0.00013 -0.00003 1.73777 A30 1.63525 0.00011 0.00016 0.00013 0.00029 1.63554 A31 1.72851 -0.00032 0.00032 0.00026 0.00058 1.72909 A32 2.09167 -0.00018 0.00015 -0.00028 -0.00013 2.09153 A33 2.09620 0.00009 -0.00024 0.00004 -0.00020 2.09600 A34 2.00785 0.00003 -0.00015 0.00012 -0.00003 2.00782 D1 0.25209 -0.00012 0.00044 0.00025 0.00069 0.25279 D2 2.92377 -0.00127 0.00036 0.00016 0.00052 2.92429 D3 -1.60837 0.00032 0.00026 0.00015 0.00041 -1.60796 D4 -1.20860 0.00056 0.00020 0.00018 0.00038 -1.20821 D5 3.12162 -0.00007 0.00035 0.00018 0.00053 3.12215 D6 -0.48989 -0.00121 0.00027 0.00009 0.00037 -0.48952 D7 1.26115 0.00038 0.00017 0.00008 0.00025 1.26141 D8 1.66093 0.00061 0.00011 0.00012 0.00022 1.66115 D9 -2.93017 -0.00004 0.00051 -0.00011 0.00040 -2.92977 D10 -0.24717 -0.00014 -0.00018 -0.00031 -0.00049 -0.24766 D11 1.60954 -0.00036 0.00000 -0.00016 -0.00017 1.60937 D12 0.48364 -0.00013 0.00054 -0.00002 0.00052 0.48416 D13 -3.11655 -0.00022 -0.00015 -0.00022 -0.00037 -3.11692 D14 -1.25984 -0.00044 0.00003 -0.00007 -0.00005 -1.25988 D15 2.15936 0.00056 -0.00002 0.00003 0.00001 2.15937 D16 -1.42972 -0.00046 -0.00005 -0.00005 -0.00009 -1.42981 D17 0.29142 0.00036 0.00038 0.00008 0.00047 0.29188 D18 -0.95919 -0.00025 -0.00037 -0.00016 -0.00053 -0.95972 D19 -3.10211 0.00000 -0.00051 -0.00014 -0.00065 -3.10276 D20 -3.10200 -0.00012 -0.00052 -0.00017 -0.00069 -3.10269 D21 1.03827 0.00013 -0.00065 -0.00016 -0.00081 1.03746 D22 0.96019 -0.00022 -0.00031 0.00000 -0.00031 0.95988 D23 -1.15347 -0.00012 -0.00052 0.00028 -0.00023 -1.15370 D24 3.10361 -0.00012 -0.00044 0.00009 -0.00035 3.10326 D25 -1.15342 -0.00013 -0.00042 0.00013 -0.00028 -1.15370 D26 3.01611 -0.00003 -0.00062 0.00041 -0.00021 3.01590 D27 0.99000 -0.00003 -0.00055 0.00022 -0.00033 0.98967 D28 3.10368 -0.00014 -0.00055 0.00004 -0.00050 3.10317 D29 0.99002 -0.00004 -0.00075 0.00032 -0.00043 0.98959 D30 -1.03609 -0.00005 -0.00067 0.00013 -0.00055 -1.03664 D31 -1.60850 0.00012 0.00008 0.00023 0.00031 -1.60819 D32 -1.20866 0.00036 0.00000 0.00022 0.00022 -1.20843 D33 0.25289 0.00046 0.00019 -0.00008 0.00011 0.25300 D34 2.92346 -0.00135 0.00021 0.00039 0.00060 2.92407 D35 1.26096 0.00019 0.00000 0.00020 0.00020 1.26116 D36 1.66080 0.00043 -0.00007 0.00018 0.00011 1.66091 D37 3.12234 0.00054 0.00012 -0.00012 0.00000 3.12234 D38 -0.49027 -0.00127 0.00014 0.00035 0.00049 -0.48978 D39 1.60946 -0.00028 0.00019 -0.00010 0.00009 1.60955 D40 -2.93005 0.00000 0.00047 -0.00009 0.00038 -2.92967 D41 -0.24705 -0.00014 -0.00019 -0.00034 -0.00052 -0.24757 D42 -1.25981 -0.00038 0.00023 -0.00009 0.00013 -1.25968 D43 0.48386 -0.00010 0.00052 -0.00009 0.00042 0.48428 D44 -3.11632 -0.00024 -0.00014 -0.00034 -0.00048 -3.11680 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.045484D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3825 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3799 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0729 -DE/DX = 0.0006 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0064 ! ! R7 R(3,13) 2.5148 -DE/DX = -0.0025 ! ! R8 R(5,11) 2.5145 -DE/DX = -0.0024 ! ! R9 R(5,12) 2.6487 -DE/DX = -0.001 ! ! R10 R(6,7) 1.0728 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.2057 -DE/DX = -0.0104 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3825 -DE/DX = 0.0001 ! ! R15 R(9,14) 1.3799 -DE/DX = -0.0001 ! ! R16 R(11,12) 1.0743 -DE/DX = 0.0005 ! ! R17 R(11,13) 1.0729 -DE/DX = 0.0006 ! ! R18 R(14,15) 1.0728 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0677 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 118.1261 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 122.0026 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.9955 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 119.7332 -DE/DX = -0.0003 ! ! A6 A(1,3,11) 99.6574 -DE/DX = -0.0006 ! ! A7 A(1,3,13) 88.9657 -DE/DX = -0.0008 ! ! A8 A(4,3,5) 114.9975 -DE/DX = -0.0002 ! ! A9 A(4,3,11) 99.2073 -DE/DX = -0.0001 ! ! A10 A(4,3,13) 85.0592 -DE/DX = -0.0002 ! ! A11 A(5,3,13) 118.9972 -DE/DX = 0.0021 ! ! A12 A(3,5,12) 75.6115 -DE/DX = -0.0017 ! ! A13 A(1,6,7) 119.8442 -DE/DX = -0.0002 ! ! A14 A(1,6,8) 120.1063 -DE/DX = 0.0001 ! ! A15 A(1,6,14) 99.5539 -DE/DX = 0.0002 ! ! A16 A(7,6,8) 115.038 -DE/DX = 0.0 ! ! A17 A(7,6,14) 93.6907 -DE/DX = 0.0002 ! ! A18 A(8,6,14) 99.053 -DE/DX = -0.0003 ! ! A19 A(10,9,11) 118.0631 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.133 -DE/DX = -0.0002 ! ! A21 A(11,9,14) 121.999 -DE/DX = 0.0001 ! ! A22 A(3,11,9) 99.6526 -DE/DX = -0.0007 ! ! A23 A(3,11,12) 99.2553 -DE/DX = 0.0008 ! ! A24 A(5,11,9) 88.9642 -DE/DX = -0.0009 ! ! A25 A(5,11,13) 119.0133 -DE/DX = 0.002 ! ! A26 A(9,11,12) 119.9892 -DE/DX = -0.0002 ! ! A27 A(9,11,13) 119.721 -DE/DX = -0.0004 ! ! A28 A(12,11,13) 114.9905 -DE/DX = -0.0001 ! ! A29 A(6,14,9) 99.5683 -DE/DX = 0.0003 ! ! A30 A(6,14,15) 93.6929 -DE/DX = 0.0001 ! ! A31 A(6,14,16) 99.0364 -DE/DX = -0.0003 ! ! A32 A(9,14,15) 119.8437 -DE/DX = -0.0002 ! ! A33 A(9,14,16) 120.1032 -DE/DX = 0.0001 ! ! A34 A(15,14,16) 115.0412 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 14.4438 -DE/DX = -0.0001 ! ! D2 D(2,1,3,5) 167.5196 -DE/DX = -0.0013 ! ! D3 D(2,1,3,11) -92.153 -DE/DX = 0.0003 ! ! D4 D(2,1,3,13) -69.2475 -DE/DX = 0.0006 ! ! D5 D(6,1,3,4) 178.8557 -DE/DX = -0.0001 ! ! D6 D(6,1,3,5) -28.0686 -DE/DX = -0.0012 ! ! D7 D(6,1,3,11) 72.2588 -DE/DX = 0.0004 ! ! D8 D(6,1,3,13) 95.1643 -DE/DX = 0.0006 ! ! D9 D(2,1,6,7) -167.8865 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -14.1618 -DE/DX = -0.0001 ! ! D11 D(2,1,6,14) 92.2199 -DE/DX = -0.0004 ! ! D12 D(3,1,6,7) 27.7103 -DE/DX = -0.0001 ! ! D13 D(3,1,6,8) -178.565 -DE/DX = -0.0002 ! ! D14 D(3,1,6,14) -72.1833 -DE/DX = -0.0004 ! ! D15 D(1,3,5,12) 123.7221 -DE/DX = 0.0006 ! ! D16 D(4,3,5,12) -81.9167 -DE/DX = -0.0005 ! ! D17 D(13,3,5,12) 16.6969 -DE/DX = 0.0004 ! ! D18 D(1,3,11,9) -54.9577 -DE/DX = -0.0003 ! ! D19 D(1,3,11,12) -177.7379 -DE/DX = 0.0 ! ! D20 D(4,3,11,9) -177.7313 -DE/DX = -0.0001 ! ! D21 D(4,3,11,12) 59.4885 -DE/DX = 0.0001 ! ! D22 D(1,6,14,9) 55.0148 -DE/DX = -0.0002 ! ! D23 D(1,6,14,15) -66.0888 -DE/DX = -0.0001 ! ! D24 D(1,6,14,16) 177.8236 -DE/DX = -0.0001 ! ! D25 D(7,6,14,9) -66.0861 -DE/DX = -0.0001 ! ! D26 D(7,6,14,15) 172.8103 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.7226 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8275 -DE/DX = -0.0001 ! ! D29 D(8,6,14,15) 56.7239 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.3637 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -92.1602 -DE/DX = 0.0001 ! ! D32 D(10,9,11,5) -69.2508 -DE/DX = 0.0004 ! ! D33 D(10,9,11,12) 14.4893 -DE/DX = 0.0005 ! ! D34 D(10,9,11,13) 167.502 -DE/DX = -0.0013 ! ! D35 D(14,9,11,3) 72.2475 -DE/DX = 0.0002 ! ! D36 D(14,9,11,5) 95.1569 -DE/DX = 0.0004 ! ! D37 D(14,9,11,12) 178.8969 -DE/DX = 0.0005 ! ! D38 D(14,9,11,13) -28.0903 -DE/DX = -0.0013 ! ! D39 D(10,9,14,6) 92.2152 -DE/DX = -0.0003 ! ! D40 D(10,9,14,15) -167.8798 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) -14.1547 -DE/DX = -0.0001 ! ! D42 D(11,9,14,6) -72.182 -DE/DX = -0.0004 ! ! D43 D(11,9,14,15) 27.7229 -DE/DX = -0.0001 ! ! D44 D(11,9,14,16) -178.552 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784211 -3.242530 -0.932785 2 1 0 -4.830228 -3.469198 0.118049 3 6 0 -3.538197 -3.154853 -1.525384 4 1 0 -2.672330 -3.532081 -1.013546 5 1 0 -3.458154 -3.131353 -2.595016 6 6 0 -5.920214 -2.750800 -1.542532 7 1 0 -5.971685 -2.698738 -2.612846 8 1 0 -6.869745 -2.814532 -1.044282 9 6 0 -4.308866 -0.502850 -1.905287 10 1 0 -4.262144 -0.276238 -2.956102 11 6 0 -3.171127 -0.997915 -1.295477 12 1 0 -2.221948 -0.930087 -1.793963 13 1 0 -3.118573 -1.043819 -0.224832 14 6 0 -5.552138 -0.588159 -1.312724 15 1 0 -5.632991 -0.617556 -0.243357 16 1 0 -6.419554 -0.214100 -1.824171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.382539 2.114008 0.000000 4 H 2.133168 2.437414 1.074246 0.000000 5 H 2.129272 3.058995 1.072880 1.810843 0.000000 6 C 1.379889 2.112272 2.416104 3.382156 2.704493 7 H 2.128006 3.058483 2.704159 3.760048 2.550551 8 H 2.131916 2.437054 3.383267 4.258417 3.760865 9 C 2.945770 3.628350 2.787719 3.556640 2.847536 10 H 3.628396 4.468570 3.295069 4.111149 2.988053 11 C 2.787810 3.295134 2.199996 2.598131 2.514507 12 H 3.557276 4.111690 2.598890 2.753591 2.648671 13 H 2.847785 2.988276 2.514754 2.648141 3.176615 14 C 2.789220 3.296763 3.269419 4.129102 3.535092 15 H 2.843629 2.984443 3.531237 4.225300 4.071780 16 H 3.555320 4.110210 4.127895 5.070285 4.227819 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.074209 1.811164 0.000000 9 C 2.789500 2.843858 3.555742 0.000000 10 H 3.297094 2.984771 4.110666 1.075988 0.000000 11 C 3.269728 3.531485 4.128314 1.382536 2.113957 12 H 4.129816 4.226017 5.071013 2.133108 2.437312 13 H 3.535436 4.072053 4.228264 2.129172 3.058884 14 C 2.205743 2.514136 2.600939 1.379904 2.112362 15 H 2.514176 3.171831 2.645325 2.128021 3.058546 16 H 2.600674 2.644999 2.751934 2.131891 2.437118 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.072916 1.810812 0.000000 14 C 2.416074 3.382110 2.704325 0.000000 15 H 2.704146 3.759955 2.550361 1.072822 0.000000 16 H 3.383217 4.258338 3.760690 1.074201 1.811196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.440926 -0.000261 0.305092 2 1 0 -1.804159 -0.000865 1.317914 3 6 0 -1.069482 -1.209157 -0.253490 4 1 0 -1.357328 -2.130045 0.218861 5 1 0 -0.896686 -1.276324 -1.310231 6 6 0 -1.074265 1.206942 -0.253757 7 1 0 -0.895655 1.274227 -1.309457 8 1 0 -1.360259 2.128371 0.218579 9 6 0 1.440953 0.001806 -0.305097 10 1 0 1.804248 0.001705 -1.317898 11 6 0 1.071318 -1.207674 0.253417 12 1 0 1.361285 -2.128060 -0.218639 13 1 0 0.898867 -1.274986 1.310241 14 6 0 1.072290 1.208400 0.253788 15 1 0 0.893628 1.275369 1.309507 16 1 0 1.356727 2.130275 -0.218598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612508 3.6581695 2.3277051 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.16978 -11.16976 -11.16921 -11.15294 Alpha occ. eigenvalues -- -11.15293 -1.08941 -1.03955 -0.93987 -0.87955 Alpha occ. eigenvalues -- -0.75805 -0.74719 -0.65311 -0.63700 -0.60332 Alpha occ. eigenvalues -- -0.57897 -0.52963 -0.51259 -0.50419 -0.49611 Alpha occ. eigenvalues -- -0.47961 -0.30305 -0.30004 Alpha virt. eigenvalues -- 0.15737 0.16931 0.28180 0.28799 0.31319 Alpha virt. eigenvalues -- 0.31945 0.32724 0.32983 0.37696 0.38180 Alpha virt. eigenvalues -- 0.38746 0.38749 0.41747 0.53965 0.53997 Alpha virt. eigenvalues -- 0.58249 0.58651 0.87511 0.88085 0.88577 Alpha virt. eigenvalues -- 0.93203 0.98219 0.99680 1.06190 1.07149 Alpha virt. eigenvalues -- 1.07216 1.08328 1.11603 1.13265 1.18278 Alpha virt. eigenvalues -- 1.24257 1.30028 1.30346 1.31630 1.33892 Alpha virt. eigenvalues -- 1.34749 1.38109 1.40390 1.41082 1.43295 Alpha virt. eigenvalues -- 1.46207 1.51077 1.60778 1.64748 1.65678 Alpha virt. eigenvalues -- 1.75794 1.86240 1.97202 2.23269 2.26176 Alpha virt. eigenvalues -- 2.66053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272340 0.405869 0.439313 -0.046079 -0.051641 0.443323 2 H 0.405869 0.464126 -0.040820 -0.002135 0.002191 -0.040937 3 C 0.439313 -0.040820 5.303059 0.389635 0.396947 -0.105886 4 H -0.046079 -0.002135 0.389635 0.471114 -0.023619 0.003064 5 H -0.051641 0.002191 0.396947 -0.023619 0.469829 0.000609 6 C 0.443323 -0.040937 -0.105886 0.003064 0.000609 5.303445 7 H -0.051699 0.002195 0.000575 -0.000016 0.001810 0.397272 8 H -0.046181 -0.002136 0.003053 -0.000058 -0.000016 0.389831 9 C -0.038245 0.000025 -0.036201 0.000510 -0.003678 -0.035836 10 H 0.000025 0.000003 0.000140 -0.000007 0.000262 0.000122 11 C -0.036184 0.000141 0.099282 -0.006670 -0.011818 -0.016811 12 H 0.000510 -0.000007 -0.006658 -0.000041 -0.000238 0.000124 13 H -0.003676 0.000261 -0.011818 -0.000239 0.000519 0.000320 14 C -0.035870 0.000121 -0.016830 0.000124 0.000320 0.093473 15 H -0.003746 0.000265 0.000320 -0.000005 0.000002 -0.011664 16 H 0.000504 -0.000007 0.000122 0.000000 -0.000005 -0.006392 7 8 9 10 11 12 1 C -0.051699 -0.046181 -0.038245 0.000025 -0.036184 0.000510 2 H 0.002195 -0.002136 0.000025 0.000003 0.000141 -0.000007 3 C 0.000575 0.003053 -0.036201 0.000140 0.099282 -0.006658 4 H -0.000016 -0.000058 0.000510 -0.000007 -0.006670 -0.000041 5 H 0.001810 -0.000016 -0.003678 0.000262 -0.011818 -0.000238 6 C 0.397272 0.389831 -0.035836 0.000122 -0.016811 0.000124 7 H 0.469342 -0.023599 -0.003741 0.000265 0.000320 -0.000005 8 H -0.023599 0.470731 0.000503 -0.000007 0.000122 0.000000 9 C -0.003741 0.000503 5.272345 0.405868 0.439262 -0.046083 10 H 0.000265 -0.000007 0.405868 0.464144 -0.040837 -0.002137 11 C 0.000320 0.000122 0.439262 -0.040837 5.303123 0.389637 12 H -0.000005 0.000000 -0.046083 -0.002137 0.389637 0.471161 13 H 0.000002 -0.000005 -0.051660 0.002193 0.396939 -0.023631 14 C -0.011664 -0.006388 0.443361 -0.040925 -0.105901 0.003065 15 H 0.000519 -0.000245 -0.051697 0.002195 0.000573 -0.000016 16 H -0.000246 -0.000048 -0.046186 -0.002135 0.003054 -0.000058 13 14 15 16 1 C -0.003676 -0.035870 -0.003746 0.000504 2 H 0.000261 0.000121 0.000265 -0.000007 3 C -0.011818 -0.016830 0.000320 0.000122 4 H -0.000239 0.000124 -0.000005 0.000000 5 H 0.000519 0.000320 0.000002 -0.000005 6 C 0.000320 0.093473 -0.011664 -0.006392 7 H 0.000002 -0.011664 0.000519 -0.000246 8 H -0.000005 -0.006388 -0.000245 -0.000048 9 C -0.051660 0.443361 -0.051697 -0.046186 10 H 0.002193 -0.040925 0.002195 -0.002135 11 C 0.396939 -0.105901 0.000573 0.003054 12 H -0.023631 0.003065 -0.000016 -0.000058 13 H 0.469902 0.000607 0.001811 -0.000016 14 C 0.000607 5.303481 0.397278 0.389829 15 H 0.001811 0.397278 0.469347 -0.023597 16 H -0.000016 0.389829 -0.023597 0.470741 Mulliken charges: 1 1 C -0.248563 2 H 0.210843 3 C -0.414234 4 H 0.214421 5 H 0.218528 6 C -0.414056 7 H 0.218672 8 H 0.214444 9 C -0.248549 10 H 0.210831 11 C -0.414230 12 H 0.214377 13 H 0.218493 14 C -0.414080 15 H 0.218661 16 H 0.214442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037720 3 C 0.018715 6 C 0.019059 9 C -0.037717 11 C 0.018640 14 C 0.019023 Electronic spatial extent (au): = 595.0850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0016 Z= 0.0000 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9699 YY= -35.6204 ZZ= -36.6057 XY= -0.0087 XZ= -1.9068 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2379 YY= 3.1116 ZZ= 2.1263 XY= -0.0087 XZ= -1.9068 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0029 YYY= 0.0636 ZZZ= 0.0001 XYY= 0.0006 XXY= -0.0623 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0031 YYZ= 0.0003 XYZ= -0.0127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5461 YYYY= -307.7706 ZZZZ= -87.0868 XXXY= -0.0646 XXXZ= -13.5941 YYYX= -0.0240 YYYZ= -0.0130 ZZZX= -2.5977 ZZZY= -0.0018 XXYY= -116.5140 XXZZ= -78.8399 YYZZ= -68.7560 XXYZ= -0.0041 YYXZ= -4.1356 ZZXY= -0.0022 N-N= 2.276563806285D+02 E-N=-9.935844836790D+02 KE= 2.311145872865D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|LH2213|21-Jan-2016 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-4.7842113059,-3.2425302027,-0.9327849 867|H,-4.8302284312,-3.4691977966,0.1180486488|C,-3.5381970776,-3.1548 532698,-1.5253844813|H,-2.6723302217,-3.5320814322,-1.0135460809|H,-3. 4581542224,-3.1313525073,-2.595016156|C,-5.9202138851,-2.7507995895,-1 .5425324017|H,-5.9716848294,-2.6987378628,-2.6128464759|H,-6.869745485 4,-2.8145318358,-1.0442820215|C,-4.3088659619,-0.5028503929,-1.9052866 63|H,-4.2621443386,-0.2762379607,-2.9561022475|C,-3.1711270275,-0.9979 149655,-1.2954767632|H,-2.2219483244,-0.9300874866,-1.7939625041|H,-3. 1185729044,-1.0438191614,-0.2248323198|C,-5.552138397,-0.5881593456,-1 .312723957|H,-5.6329909135,-0.6175560712,-0.2433568808|H,-6.4195537342 ,-0.2141003895,-1.8241705894||Version=EM64W-G09RevD.01|State=1-A|HF=-2 31.6150664|RMSD=3.589e-009|RMSF=3.316e-003|Dipole=-0.0005967,0.0001644 ,0.0000012|Quadrupole=2.1317959,-3.982155,1.8503591,-1.0692149,-0.1110 667,-0.6703041|PG=C01 [X(C6H10)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:33:18 2016.