Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4080. 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 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=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=1/1,2,3; 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; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18535 1.41579 0.49058 C 1.23769 0.79144 -0.27839 H 0.07291 2.48041 0.37734 H 0.07745 1.09745 1.51363 H 1.80784 1.39973 -0.95568 C 1.38216 -0.54153 -0.29209 C 0.50614 -1.39225 0.47218 H 2.06487 -0.99871 -0.98445 H 0.58887 -2.45322 0.31685 H 0.33269 -1.12764 1.50044 C -1.41779 -0.8504 -0.22186 C -1.515 0.61038 -0.22806 H -1.3968 -1.33496 -1.18029 H -2.02908 -1.36451 0.49909 H -2.23369 1.02848 0.45698 H -1.55636 1.0724 -1.19809 Add virtual bond connecting atoms C11 and C7 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C1 Dist= 3.81D+00. The following ModRedundant input section has been read: B 1 12 D B 7 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4452 estimate D2E/DX2 ! ! R2 R(1,3) 1.0765 estimate D2E/DX2 ! ! R3 R(1,4) 1.0769 estimate D2E/DX2 ! ! R4 R(1,12) 2.014 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.0742 estimate D2E/DX2 ! ! R6 R(2,6) 1.3408 estimate D2E/DX2 ! ! R7 R(6,7) 1.4406 estimate D2E/DX2 ! ! R8 R(6,8) 1.0745 estimate D2E/DX2 ! ! R9 R(7,9) 1.0755 estimate D2E/DX2 ! ! R10 R(7,10) 1.0758 estimate D2E/DX2 ! ! R11 R(7,11) 2.1158 calc D2E/DXDY, step= 0.0026 ! ! R12 R(11,12) 1.464 estimate D2E/DX2 ! ! R13 R(11,13) 1.0742 estimate D2E/DX2 ! ! R14 R(11,14) 1.076 estimate D2E/DX2 ! ! R15 R(12,15) 1.0773 estimate D2E/DX2 ! ! R16 R(12,16) 1.0752 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.5728 estimate D2E/DX2 ! ! A2 A(2,1,4) 116.7916 estimate D2E/DX2 ! ! A3 A(2,1,12) 104.6042 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.4466 estimate D2E/DX2 ! ! A5 A(3,1,12) 105.651 estimate D2E/DX2 ! ! A6 A(4,1,12) 97.8267 estimate D2E/DX2 ! ! A7 A(1,2,5) 118.5125 estimate D2E/DX2 ! ! A8 A(1,2,6) 120.8893 estimate D2E/DX2 ! ! A9 A(5,2,6) 119.9562 estimate D2E/DX2 ! ! A10 A(2,6,7) 121.0731 estimate D2E/DX2 ! ! A11 A(2,6,8) 119.8708 estimate D2E/DX2 ! ! A12 A(7,6,8) 118.4883 estimate D2E/DX2 ! ! A13 A(6,7,9) 117.3341 estimate D2E/DX2 ! ! A14 A(6,7,10) 117.3783 estimate D2E/DX2 ! ! A15 A(6,7,11) 103.1612 estimate D2E/DX2 ! ! A16 A(9,7,10) 113.1464 estimate D2E/DX2 ! ! A17 A(9,7,11) 105.9751 estimate D2E/DX2 ! ! A18 A(10,7,11) 95.9654 estimate D2E/DX2 ! ! A19 A(7,11,12) 108.4994 estimate D2E/DX2 ! ! A20 A(7,11,13) 99.1711 estimate D2E/DX2 ! ! A21 A(7,11,14) 100.0464 estimate D2E/DX2 ! ! A22 A(12,11,13) 116.5915 estimate D2E/DX2 ! ! A23 A(12,11,14) 116.2225 estimate D2E/DX2 ! ! A24 A(13,11,14) 113.1661 estimate D2E/DX2 ! ! A25 A(1,12,11) 109.9649 estimate D2E/DX2 ! ! A26 A(1,12,15) 100.4351 estimate D2E/DX2 ! ! A27 A(1,12,16) 100.5176 estimate D2E/DX2 ! ! A28 A(11,12,15) 115.3946 estimate D2E/DX2 ! ! A29 A(11,12,16) 115.7925 estimate D2E/DX2 ! ! A30 A(15,12,16) 112.4101 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -3.4534 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -174.2649 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -140.4086 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 48.7799 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 112.7804 estimate D2E/DX2 ! ! D6 D(12,1,2,6) -58.0312 estimate D2E/DX2 ! ! D7 D(2,1,12,11) 51.7363 estimate D2E/DX2 ! ! D8 D(2,1,12,15) 173.7991 estimate D2E/DX2 ! ! D9 D(2,1,12,16) -70.831 estimate D2E/DX2 ! ! D10 D(3,1,12,11) 175.3141 estimate D2E/DX2 ! ! D11 D(3,1,12,15) -62.6231 estimate D2E/DX2 ! ! D12 D(3,1,12,16) 52.7468 estimate D2E/DX2 ! ! D13 D(4,1,12,11) -68.6609 estimate D2E/DX2 ! ! D14 D(4,1,12,15) 53.4019 estimate D2E/DX2 ! ! D15 D(4,1,12,16) 168.7718 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -0.8508 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 170.377 estimate D2E/DX2 ! ! D18 D(5,2,6,7) -171.5307 estimate D2E/DX2 ! ! D19 D(5,2,6,8) -0.3028 estimate D2E/DX2 ! ! D20 D(2,6,7,9) 172.0131 estimate D2E/DX2 ! ! D21 D(2,6,7,10) -47.9919 estimate D2E/DX2 ! ! D22 D(2,6,7,11) 55.9707 estimate D2E/DX2 ! ! D23 D(8,6,7,9) 0.6669 estimate D2E/DX2 ! ! D24 D(8,6,7,10) 140.6619 estimate D2E/DX2 ! ! D25 D(8,6,7,11) -115.3754 estimate D2E/DX2 ! ! D26 D(6,7,11,12) -47.5426 estimate D2E/DX2 ! ! D27 D(6,7,11,13) 74.6079 estimate D2E/DX2 ! ! D28 D(6,7,11,14) -169.7149 estimate D2E/DX2 ! ! D29 D(9,7,11,12) -171.4222 estimate D2E/DX2 ! ! D30 D(9,7,11,13) -49.2716 estimate D2E/DX2 ! ! D31 D(9,7,11,14) 66.4056 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 72.4093 estimate D2E/DX2 ! ! D33 D(10,7,11,13) -165.4401 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -49.763 estimate D2E/DX2 ! ! D35 D(7,11,12,1) -2.2562 estimate D2E/DX2 ! ! D36 D(7,11,12,15) -114.9477 estimate D2E/DX2 ! ! D37 D(7,11,12,16) 110.7763 estimate D2E/DX2 ! ! D38 D(13,11,12,1) -113.0763 estimate D2E/DX2 ! ! D39 D(13,11,12,15) 134.2323 estimate D2E/DX2 ! ! D40 D(13,11,12,16) -0.0437 estimate D2E/DX2 ! ! D41 D(14,11,12,1) 109.4504 estimate D2E/DX2 ! ! D42 D(14,11,12,15) -3.241 estimate D2E/DX2 ! ! D43 D(14,11,12,16) -137.5171 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185345 1.415790 0.490577 2 6 0 1.237690 0.791437 -0.278387 3 1 0 0.072912 2.480406 0.377343 4 1 0 0.077450 1.097449 1.513626 5 1 0 1.807845 1.399735 -0.955677 6 6 0 1.382160 -0.541530 -0.292092 7 6 0 0.506139 -1.392249 0.472177 8 1 0 2.064875 -0.998712 -0.984450 9 1 0 0.588874 -2.453216 0.316853 10 1 0 0.332692 -1.127639 1.500440 11 6 0 -1.417786 -0.850396 -0.221858 12 6 0 -1.515001 0.610376 -0.228056 13 1 0 -1.396796 -1.334958 -1.180288 14 1 0 -2.029084 -1.364514 0.499092 15 1 0 -2.233691 1.028484 0.456976 16 1 0 -1.556355 1.072398 -1.198089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445182 0.000000 3 H 1.076509 2.153905 0.000000 4 H 1.076852 2.156644 1.789897 0.000000 5 H 2.173572 1.074162 2.440243 3.030363 0.000000 6 C 2.424054 1.340844 3.360710 2.765708 2.095248 7 C 2.826363 2.422189 3.897966 2.732578 3.395346 8 H 3.396786 2.094611 4.233989 3.818918 2.412351 9 H 3.893869 3.362000 4.960897 3.781671 4.236797 10 H 2.740541 2.768773 3.787720 2.239719 3.820498 11 C 2.865866 3.122558 3.698035 3.006947 4.000784 12 C 2.014026 2.759099 2.526854 2.409688 3.491966 13 H 3.586304 3.503641 4.375301 3.917547 4.218852 14 H 3.554414 3.990541 4.383677 3.395295 4.947671 15 H 2.450075 3.556324 2.726689 2.542171 4.297374 16 H 2.450108 2.954908 2.668143 3.165966 3.388769 6 7 8 9 10 6 C 0.000000 7 C 1.440570 0.000000 8 H 1.074465 2.169399 0.000000 9 H 2.157465 1.075463 2.446947 0.000000 10 H 2.158258 1.075837 3.031791 1.795455 0.000000 11 C 2.817805 2.115839 3.568259 2.624105 2.471304 12 C 3.118418 2.930160 3.997100 3.756169 3.069587 13 H 3.023411 2.520930 3.483472 2.726687 3.196938 14 H 3.597202 2.535518 4.369807 2.841160 2.576198 15 H 4.012533 3.656070 4.966377 4.484277 3.510556 16 H 3.472818 3.621899 4.177134 4.396249 3.961151 11 12 13 14 15 11 C 0.000000 12 C 1.464016 0.000000 13 H 1.074165 2.169111 0.000000 14 H 1.075998 2.166383 1.794709 0.000000 15 H 2.157940 1.077311 2.994476 2.402099 0.000000 16 H 2.160871 1.075239 2.412703 3.007064 1.788841 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 0.185345 1.415790 0.490577 2 6 0 1.237690 0.791437 -0.278387 3 1 0 0.072912 2.480406 0.377343 4 1 0 0.077450 1.097449 1.513626 5 1 0 1.807845 1.399735 -0.955677 6 6 0 1.382160 -0.541530 -0.292092 7 6 0 0.506139 -1.392249 0.472177 8 1 0 2.064875 -0.998712 -0.984450 9 1 0 0.588874 -2.453216 0.316853 10 1 0 0.332692 -1.127639 1.500440 11 6 0 -1.417786 -0.850396 -0.221858 12 6 0 -1.515001 0.610376 -0.228056 13 1 0 -1.396796 -1.334958 -1.180288 14 1 0 -2.029084 -1.364514 0.499092 15 1 0 -2.233691 1.028484 0.456976 16 1 0 -1.556355 1.072398 -1.198089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4381990 3.6939165 2.3704238 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 226.7163449886 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= 6.22D-03 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724074. 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) = -231.620000389 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0037 ********************************************************************** 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 -- -11.17868 -11.17802 -11.17752 -11.17662 -11.15659 Alpha occ. eigenvalues -- -11.15576 -1.09086 -1.00212 -0.96130 -0.85669 Alpha occ. eigenvalues -- -0.79754 -0.70553 -0.66806 -0.63010 -0.57530 Alpha occ. eigenvalues -- -0.55290 -0.54818 -0.51285 -0.51003 -0.47534 Alpha occ. eigenvalues -- -0.46939 -0.32534 -0.30470 Alpha virt. eigenvalues -- 0.16271 0.17841 0.26957 0.28853 0.31439 Alpha virt. eigenvalues -- 0.32478 0.33548 0.34328 0.36012 0.39265 Alpha virt. eigenvalues -- 0.39837 0.43440 0.44668 0.45724 0.49140 Alpha virt. eigenvalues -- 0.60889 0.62552 0.84704 0.87735 0.93713 Alpha virt. eigenvalues -- 0.97690 1.00322 1.01271 1.01765 1.05428 Alpha virt. eigenvalues -- 1.08068 1.10040 1.11028 1.15130 1.19746 Alpha virt. eigenvalues -- 1.23423 1.27485 1.29465 1.31190 1.33518 Alpha virt. eigenvalues -- 1.36020 1.37255 1.39013 1.42256 1.42752 Alpha virt. eigenvalues -- 1.43558 1.49301 1.52071 1.61833 1.68930 Alpha virt. eigenvalues -- 1.80461 1.88375 1.98696 2.21825 2.31812 Alpha virt. eigenvalues -- 2.77457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295189 0.353397 0.385664 0.389503 -0.034879 -0.101670 2 C 0.353397 5.266648 -0.044505 -0.051930 0.405554 0.508253 3 H 0.385664 -0.044505 0.488352 -0.025489 -0.002590 0.003620 4 H 0.389503 -0.051930 -0.025489 0.485358 0.001673 0.000157 5 H -0.034879 0.405554 -0.002590 0.001673 0.448406 -0.040825 6 C -0.101670 0.508253 0.003620 0.000157 -0.040825 5.257958 7 C -0.028483 -0.102002 0.000262 -0.000012 0.002338 0.358118 8 H 0.002347 -0.041003 -0.000039 0.000007 -0.001940 0.404774 9 H 0.000218 0.003500 -0.000002 -0.000040 -0.000041 -0.044933 10 H -0.000023 0.000206 -0.000037 0.003740 0.000008 -0.052991 11 C -0.024628 -0.019812 0.000733 -0.003036 -0.000034 -0.032303 12 C 0.220163 -0.042153 -0.013275 -0.023949 0.001255 -0.017758 13 H 0.001410 0.000809 -0.000019 0.000007 0.000007 -0.001601 14 H 0.001432 0.000143 -0.000016 0.000156 0.000000 0.000722 15 H -0.018093 0.001005 0.000112 -0.000479 -0.000008 0.000132 16 H -0.018849 -0.002013 -0.000006 0.000808 -0.000020 0.000914 7 8 9 10 11 12 1 C -0.028483 0.002347 0.000218 -0.000023 -0.024628 0.220163 2 C -0.102002 -0.041003 0.003500 0.000206 -0.019812 -0.042153 3 H 0.000262 -0.000039 -0.000002 -0.000037 0.000733 -0.013275 4 H -0.000012 0.000007 -0.000040 0.003740 -0.003036 -0.023949 5 H 0.002338 -0.001940 -0.000041 0.000008 -0.000034 0.001255 6 C 0.358118 0.404774 -0.044933 -0.052991 -0.032303 -0.017758 7 C 5.275666 -0.034932 0.386775 0.389560 0.215613 -0.018981 8 H -0.034932 0.448828 -0.002452 0.001657 0.001214 -0.000041 9 H 0.386775 -0.002452 0.485245 -0.025485 -0.009719 0.000475 10 H 0.389560 0.001657 -0.025485 0.482134 -0.018913 -0.002495 11 C 0.215613 0.001214 -0.009719 -0.018913 5.321982 0.303829 12 C -0.018981 -0.000041 0.000475 -0.002495 0.303829 5.342844 13 H -0.014546 -0.000036 0.000037 0.000536 0.386499 -0.045108 14 H -0.013761 -0.000006 0.000096 -0.000246 0.382449 -0.046996 15 H 0.001329 0.000001 -0.000011 0.000094 -0.046341 0.381726 16 H 0.001251 0.000009 -0.000015 0.000011 -0.044758 0.386170 13 14 15 16 1 C 0.001410 0.001432 -0.018093 -0.018849 2 C 0.000809 0.000143 0.001005 -0.002013 3 H -0.000019 -0.000016 0.000112 -0.000006 4 H 0.000007 0.000156 -0.000479 0.000808 5 H 0.000007 0.000000 -0.000008 -0.000020 6 C -0.001601 0.000722 0.000132 0.000914 7 C -0.014546 -0.013761 0.001329 0.001251 8 H -0.000036 -0.000006 0.000001 0.000009 9 H 0.000037 0.000096 -0.000011 -0.000015 10 H 0.000536 -0.000246 0.000094 0.000011 11 C 0.386499 0.382449 -0.046341 -0.044758 12 C -0.045108 -0.046996 0.381726 0.386170 13 H 0.482932 -0.026806 0.002201 -0.003246 14 H -0.026806 0.494183 -0.002840 0.002263 15 H 0.002201 -0.002840 0.495755 -0.026561 16 H -0.003246 0.002263 -0.026561 0.486200 Mulliken charges: 1 1 C -0.422697 2 C -0.236098 3 H 0.207234 4 H 0.223527 5 H 0.221097 6 C -0.242566 7 C -0.418196 8 H 0.221611 9 H 0.206352 10 H 0.222245 11 C -0.412773 12 C -0.425706 13 H 0.216924 14 H 0.209227 15 H 0.211976 16 H 0.217844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008064 2 C -0.015001 6 C -0.020956 7 C 0.010400 11 C 0.013378 12 C 0.004114 Electronic spatial extent (au): = 596.9259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5593 Y= -0.0274 Z= -0.0223 Tot= 0.5605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9842 YY= -36.8124 ZZ= -38.1090 XY= -0.3587 XZ= -1.9479 YZ= -0.1867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6824 YY= 1.4895 ZZ= 0.1929 XY= -0.3587 XZ= -1.9479 YZ= -0.1867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5580 YYY= 0.1436 ZZZ= 0.9748 XYY= 0.8119 XXY= -0.5674 XXZ= -3.3251 XZZ= -1.0027 YZZ= -0.2061 YYZ= -1.2857 XYZ= -0.2504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.2469 YYYY= -311.5715 ZZZZ= -99.2549 XXXY= -1.9395 XXXZ= -17.6906 YYYX= -1.4934 YYYZ= -0.9510 ZZZX= -1.0467 ZZZY= -0.3081 XXYY= -117.0009 XXZZ= -79.2326 YYZZ= -70.9346 XXYZ= -0.6008 YYXZ= -4.2110 ZZXY= 0.1556 N-N= 2.267163449886D+02 E-N=-9.914217298763D+02 KE= 2.307679152173D+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 -0.045414022 -0.021511820 -0.019190729 2 6 -0.000001430 0.000003463 0.000003520 3 1 -0.000002131 0.000003284 -0.000004659 4 1 0.000000640 -0.000002842 0.000003081 5 1 0.000002422 0.000008350 -0.000005382 6 6 -0.000009683 0.000000915 0.000004497 7 6 -0.052212378 0.014696412 -0.018831303 8 1 -0.000001931 -0.000002760 -0.000005363 9 1 0.000004376 -0.000006420 0.000001519 10 1 -0.000010719 0.000006676 -0.000001809 11 6 0.052224172 -0.014738770 0.018829853 12 6 0.045424424 0.021543128 0.019197991 13 1 -0.000007015 0.000005668 -0.000008026 14 1 0.000001437 -0.000001106 0.000010435 15 1 -0.000002480 -0.000003310 0.000004455 16 1 0.000004318 -0.000000869 -0.000008079 ------------------------------------------------------------------- Cartesian Forces: Max 0.052224172 RMS 0.016063298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056479442 RMS 0.008287786 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072007 RMS(Int)= 0.00014616 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184321 1.415238 0.490184 2 6 0 1.237059 0.791171 -0.278547 3 1 0 0.071663 2.479820 0.376849 4 1 0 0.076365 1.096923 1.513234 5 1 0 1.807073 1.399654 -0.955788 6 6 0 1.382013 -0.541698 -0.292162 7 6 0 0.506268 -1.392415 0.472266 8 1 0 2.064826 -0.998729 -0.984523 9 1 0 0.589081 -2.453390 0.317041 10 1 0 0.332791 -1.127762 1.500513 11 6 0 -1.417343 -0.850076 -0.221751 12 6 0 -1.513906 0.610793 -0.227698 13 1 0 -1.396505 -1.334558 -1.180225 14 1 0 -2.028884 -1.364036 0.499106 15 1 0 -2.232498 1.029000 0.457376 16 1 0 -1.555059 1.072926 -1.197686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445221 0.000000 3 H 1.076509 2.153887 0.000000 4 H 1.076852 2.156658 1.789916 0.000000 5 H 2.173569 1.074162 2.440149 3.030358 0.000000 6 C 2.424073 1.340797 3.360679 2.765727 2.095215 7 C 2.826108 2.421947 3.897716 2.732258 3.395156 8 H 3.396807 2.094598 4.233950 3.818969 2.412365 9 H 3.893596 3.361812 4.960631 3.781333 4.236691 10 H 2.740375 2.768584 3.787539 2.239450 3.820308 11 C 2.864231 3.121340 3.696439 3.005351 3.999619 12 C 2.011582 2.757341 2.524435 2.407515 3.490175 13 H 3.584781 3.502486 4.373726 3.916142 4.217725 14 H 3.552847 3.989492 4.382063 3.393648 4.946642 15 H 2.447707 3.554711 2.724064 2.539744 4.295644 16 H 2.447760 2.952986 2.665472 3.164050 3.386621 6 7 8 9 10 6 C 0.000000 7 C 1.440486 0.000000 8 H 1.074465 2.169407 0.000000 9 H 2.157414 1.075463 2.447025 0.000000 10 H 2.158244 1.075837 3.031830 1.795433 0.000000 11 C 2.817170 2.115672 3.567831 2.624243 2.471087 12 C 3.117489 2.929828 3.996332 3.756130 3.069132 13 H 3.022821 2.520837 3.483087 2.726930 3.196809 14 H 3.596743 2.535452 4.369561 2.841405 2.576073 15 H 4.011682 3.655723 4.965657 4.484200 3.510052 16 H 3.471798 3.621563 4.176214 4.396208 3.960717 11 12 13 14 15 11 C 0.000000 12 C 1.464068 0.000000 13 H 1.074165 2.169212 0.000000 14 H 1.075998 2.166424 1.794693 0.000000 15 H 2.157920 1.077311 2.994499 2.402046 0.000000 16 H 2.160868 1.075239 2.412762 3.007058 1.788878 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 0.180231 1.415691 0.490538 2 6 0 1.234912 0.794753 -0.278063 3 1 0 0.064607 2.479977 0.377402 4 1 0 0.072917 1.096855 1.513494 5 1 0 1.803380 1.404982 -0.955032 6 6 0 1.383619 -0.537700 -0.291924 7 6 0 0.510080 -1.391041 0.472104 8 1 0 2.067887 -0.992660 -0.984213 9 1 0 0.595917 -2.451746 0.316673 10 1 0 0.335604 -1.127096 1.500363 11 6 0 -1.414876 -0.853967 -0.222278 12 6 0 -1.515547 0.606625 -0.227938 13 1 0 -1.392437 -1.338184 -1.180850 14 1 0 -2.025148 -1.369800 0.498317 15 1 0 -2.235484 1.022663 0.457046 16 1 0 -1.557759 1.068847 -1.197838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391204 3.6967099 2.3717144 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 226.7570970546 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= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000098 0.000111 -0.001405 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724101. 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) = -231.620266825 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0037 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 -0.045562332 -0.021561105 -0.019147523 2 6 0.000151815 -0.000050409 -0.000077996 3 1 0.000027714 0.000015910 0.000019368 4 1 0.000085133 0.000042964 0.000045258 5 1 0.000014232 0.000008337 0.000001306 6 6 0.000066590 0.000158951 -0.000054542 7 6 -0.052422511 0.014646042 -0.018805213 8 1 0.000010858 -0.000003263 0.000010364 9 1 -0.000007079 -0.000007136 -0.000001890 10 1 0.000031283 0.000002626 0.000012062 11 6 0.052318008 -0.014934724 0.018887672 12 6 0.045493949 0.021709916 0.019196883 13 1 -0.000029466 0.000016426 -0.000014427 14 1 -0.000022155 0.000002831 -0.000002458 15 1 -0.000073210 -0.000022064 -0.000038553 16 1 -0.000082829 -0.000025300 -0.000030312 ------------------------------------------------------------------- Cartesian Forces: Max 0.052422511 RMS 0.016105316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056546429 RMS 0.008285742 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071918 RMS(Int)= 0.00014587 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185444 1.415961 0.490669 2 6 0 1.237528 0.791590 -0.278460 3 1 0 0.073060 2.480595 0.377548 4 1 0 0.077538 1.097557 1.513696 5 1 0 1.807806 1.399766 -0.955755 6 6 0 1.381498 -0.541376 -0.292243 7 6 0 0.505023 -1.391872 0.471821 8 1 0 2.064113 -0.998782 -0.984551 9 1 0 0.587523 -2.452844 0.316404 10 1 0 0.331525 -1.127288 1.500081 11 6 0 -1.416628 -0.850626 -0.221535 12 6 0 -1.514515 0.610149 -0.227965 13 1 0 -1.395413 -1.335269 -1.179920 14 1 0 -2.027812 -1.364820 0.499457 15 1 0 -2.233418 1.028039 0.456976 16 1 0 -1.556005 1.072082 -1.198035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445088 0.000000 3 H 1.076509 2.153850 0.000000 4 H 1.076852 2.156622 1.789874 0.000000 5 H 2.173583 1.074162 2.440334 3.030404 0.000000 6 C 2.423770 1.340789 3.360496 2.765471 2.095237 7 C 2.826024 2.422187 3.897625 2.732308 3.395358 8 H 3.396565 2.094574 4.233872 3.818685 2.412376 9 H 3.893544 3.361952 4.960567 3.781394 4.236754 10 H 2.740140 2.768780 3.787308 2.239337 3.820542 11 C 2.865534 3.121643 3.697986 3.006489 4.000040 12 C 2.013859 2.758480 2.526976 2.409478 3.491560 13 H 3.585978 3.502647 4.375264 3.917115 4.217971 14 H 3.554058 3.989700 4.383577 3.394773 4.946974 15 H 2.450003 3.555874 2.726916 2.542048 4.297148 16 H 2.450024 2.954339 2.668375 3.165849 3.388407 6 7 8 9 10 6 C 0.000000 7 C 1.440606 0.000000 8 H 1.074465 2.169401 0.000000 9 H 2.157443 1.075463 2.446855 0.000000 10 H 2.158278 1.075837 3.031794 1.795473 0.000000 11 C 2.816051 2.113394 3.566469 2.621660 2.469118 12 C 3.117215 2.928536 3.995955 3.754574 3.068011 13 H 3.021502 2.518553 3.481338 2.723967 3.194992 14 H 3.595587 2.533131 4.368079 2.838535 2.573741 15 H 4.011485 3.654484 4.965358 4.482635 3.508908 16 H 3.471690 3.620404 4.176040 4.394695 3.959776 11 12 13 14 15 11 C 0.000000 12 C 1.464065 0.000000 13 H 1.074165 2.169114 0.000000 14 H 1.075998 2.166361 1.794745 0.000000 15 H 2.157987 1.077311 2.994479 2.402052 0.000000 16 H 2.160968 1.075239 2.412769 3.007087 1.788823 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 0.188165 1.415618 0.490514 2 6 0 1.239201 0.789032 -0.278245 3 1 0 0.077937 2.480457 0.377205 4 1 0 0.079354 1.097583 1.513561 5 1 0 1.810870 1.395966 -0.955481 6 6 0 1.380512 -0.544221 -0.291791 7 6 0 0.502140 -1.392851 0.472170 8 1 0 2.062393 -1.003094 -0.983851 9 1 0 0.582561 -2.454008 0.316934 10 1 0 0.328900 -1.127766 1.500345 11 6 0 -1.418245 -0.847871 -0.221772 12 6 0 -1.513212 0.613095 -0.228446 13 1 0 -1.397746 -1.332699 -1.180078 14 1 0 -2.030644 -1.360736 0.499137 15 1 0 -2.231459 1.032523 0.456244 16 1 0 -1.553525 1.074965 -1.198595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4386393 3.6970905 2.3717609 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 226.7560928329 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= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000167 0.000006 0.002403 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724074. 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) = -231.620282694 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0037 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 -0.045626591 -0.021496795 -0.019170992 2 6 0.000104403 -0.000122564 -0.000053384 3 1 -0.000012966 0.000002299 -0.000007740 4 1 0.000038461 0.000008227 0.000017068 5 1 0.000012987 0.000010792 0.000009790 6 6 0.000126308 0.000075773 -0.000076232 7 6 -0.052407481 0.014719713 -0.018809477 8 1 0.000009044 -0.000001359 0.000001963 9 1 0.000026708 -0.000013197 0.000020834 10 1 0.000074923 -0.000020123 0.000035905 11 6 0.052359823 -0.014895116 0.018848277 12 6 0.045483996 0.021740923 0.019259887 13 1 -0.000090989 0.000015298 -0.000026644 14 1 -0.000060723 0.000002585 -0.000024825 15 1 -0.000026296 -0.000013159 -0.000010253 16 1 -0.000011608 -0.000013297 -0.000014177 ------------------------------------------------------------------- Cartesian Forces: Max 0.052407481 RMS 0.016111329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056442810 RMS 0.008289976 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03559 0.00633 0.01234 0.01667 0.01960 Eigenvalues --- 0.02116 0.02254 0.03385 0.04299 0.04934 Eigenvalues --- 0.05089 0.05418 0.05805 0.07003 0.07374 Eigenvalues --- 0.07479 0.07965 0.08116 0.08440 0.08741 Eigenvalues --- 0.09427 0.10595 0.11678 0.15736 0.15868 Eigenvalues --- 0.19617 0.20235 0.21258 0.34868 0.36309 Eigenvalues --- 0.36323 0.36381 0.36420 0.36483 0.36505 Eigenvalues --- 0.36548 0.36578 0.36672 0.36709 0.36710 Eigenvalues --- 0.39887 0.54861 Eigenvectors required to have negative eigenvalues: R11 R4 D21 D39 D24 1 -0.67025 -0.57803 -0.14799 -0.14289 -0.13703 D4 D43 D3 R12 A18 1 0.13684 0.13200 0.12849 0.10410 0.08735 RFO step: Lambda0=5.403473116D-02 Lambda=-1.28921258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.02896110 RMS(Int)= 0.00132672 Iteration 2 RMS(Cart)= 0.00104012 RMS(Int)= 0.00073575 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00073575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73100 -0.00128 0.00000 -0.02969 -0.02956 2.70144 R2 2.03431 0.00000 0.00000 -0.00072 -0.00072 2.03358 R3 2.03496 0.00000 0.00000 -0.00261 -0.00261 2.03234 R4 3.80596 -0.05334 0.00000 0.14999 0.14995 3.95591 R5 2.02987 0.00001 0.00000 0.00017 0.00017 2.03004 R6 2.53383 -0.00213 0.00000 0.01156 0.01174 2.54556 R7 2.72228 -0.00093 0.00000 -0.02991 -0.02986 2.69242 R8 2.03044 0.00000 0.00000 -0.00005 -0.00005 2.03039 R9 2.03233 0.00001 0.00000 -0.00079 -0.00079 2.03154 R10 2.03304 0.00000 0.00000 -0.00268 -0.00268 2.03036 R11 3.99836 -0.05648 0.00000 0.19900 0.19892 4.19728 R12 2.76659 0.00216 0.00000 -0.03292 -0.03310 2.73349 R13 2.02988 0.00000 0.00000 -0.00148 -0.00148 2.02839 R14 2.03334 0.00001 0.00000 -0.00164 -0.00164 2.03171 R15 2.03582 0.00000 0.00000 -0.00159 -0.00159 2.03423 R16 2.03191 0.00001 0.00000 -0.00134 -0.00134 2.03056 A1 2.03458 -0.00035 0.00000 0.01190 0.01115 2.04573 A2 2.03840 0.00079 0.00000 0.02912 0.02724 2.06564 A3 1.82569 -0.00120 0.00000 -0.02283 -0.02274 1.80295 A4 1.96256 -0.00010 0.00000 0.02412 0.02253 1.98509 A5 1.84396 0.00134 0.00000 -0.01436 -0.01433 1.82963 A6 1.70740 -0.00054 0.00000 -0.05394 -0.05340 1.65400 A7 2.06843 0.00112 0.00000 -0.00597 -0.00573 2.06270 A8 2.10992 -0.00218 0.00000 0.00675 0.00617 2.11608 A9 2.09363 0.00091 0.00000 -0.00276 -0.00248 2.09115 A10 2.11312 -0.00177 0.00000 0.00936 0.00870 2.12182 A11 2.09214 0.00076 0.00000 -0.00476 -0.00444 2.08770 A12 2.06801 0.00087 0.00000 -0.00600 -0.00569 2.06232 A13 2.04787 -0.00058 0.00000 0.01378 0.01280 2.06066 A14 2.04864 0.00082 0.00000 0.03126 0.02841 2.07704 A15 1.80050 -0.00070 0.00000 -0.03199 -0.03181 1.76870 A16 1.97478 -0.00004 0.00000 0.02400 0.02215 1.99692 A17 1.84961 0.00105 0.00000 -0.00866 -0.00852 1.84109 A18 1.67491 -0.00057 0.00000 -0.06278 -0.06208 1.61283 A19 1.89367 0.00326 0.00000 -0.01362 -0.01362 1.88005 A20 1.73086 -0.00131 0.00000 -0.04778 -0.04722 1.68364 A21 1.74614 -0.00110 0.00000 -0.04294 -0.04263 1.70351 A22 2.03491 0.00016 0.00000 0.02706 0.02534 2.06024 A23 2.02847 -0.00125 0.00000 0.01836 0.01714 2.04560 A24 1.97512 0.00041 0.00000 0.02838 0.02573 2.00085 A25 1.91925 0.00260 0.00000 -0.00390 -0.00388 1.91537 A26 1.75292 -0.00099 0.00000 -0.04696 -0.04673 1.70619 A27 1.75436 -0.00090 0.00000 -0.04144 -0.04115 1.71322 A28 2.01402 -0.00106 0.00000 0.01716 0.01636 2.03038 A29 2.02096 0.00011 0.00000 0.02534 0.02430 2.04526 A30 1.96193 0.00034 0.00000 0.02701 0.02472 1.98665 D1 -0.06027 0.00027 0.00000 -0.02015 -0.01976 -0.08003 D2 -3.04150 0.00124 0.00000 -0.00582 -0.00557 -3.04706 D3 -2.45059 -0.00011 0.00000 -0.11334 -0.11402 -2.56461 D4 0.85137 0.00086 0.00000 -0.09900 -0.09982 0.75155 D5 1.96839 0.00093 0.00000 -0.04724 -0.04715 1.92123 D6 -1.01283 0.00190 0.00000 -0.03291 -0.03296 -1.04580 D7 0.90297 0.00112 0.00000 0.01683 0.01662 0.91959 D8 3.03337 0.00052 0.00000 0.00934 0.00917 3.04253 D9 -1.23623 0.00032 0.00000 0.01207 0.01243 -1.22380 D10 3.05981 0.00077 0.00000 0.01174 0.01135 3.07116 D11 -1.09298 0.00017 0.00000 0.00426 0.00390 -1.08908 D12 0.92060 -0.00003 0.00000 0.00698 0.00716 0.92777 D13 -1.19836 0.00085 0.00000 0.01314 0.01267 -1.18569 D14 0.93204 0.00024 0.00000 0.00565 0.00522 0.93726 D15 2.94562 0.00004 0.00000 0.00837 0.00848 2.95410 D16 -0.01485 0.00014 0.00000 -0.00406 -0.00409 -0.01894 D17 2.97364 -0.00087 0.00000 -0.01536 -0.01525 2.95839 D18 -2.99378 0.00111 0.00000 0.01075 0.01061 -2.98317 D19 -0.00529 0.00011 0.00000 -0.00055 -0.00055 -0.00584 D20 3.00220 -0.00113 0.00000 0.00202 0.00169 3.00389 D21 -0.83762 -0.00087 0.00000 0.10951 0.11048 -0.72714 D22 0.97687 -0.00166 0.00000 0.02773 0.02767 1.00454 D23 0.01164 -0.00013 0.00000 0.01309 0.01261 0.02425 D24 2.45501 0.00013 0.00000 0.12058 0.12140 2.57641 D25 -2.01368 -0.00066 0.00000 0.03880 0.03859 -1.97509 D26 -0.82978 -0.00134 0.00000 -0.01136 -0.01135 -0.84112 D27 1.30215 -0.00050 0.00000 -0.01004 -0.01044 1.29172 D28 -2.96208 -0.00073 0.00000 -0.00469 -0.00472 -2.96680 D29 -2.99188 -0.00083 0.00000 -0.00695 -0.00662 -2.99850 D30 -0.85995 0.00001 0.00000 -0.00563 -0.00571 -0.86566 D31 1.15900 -0.00022 0.00000 -0.00028 0.00001 1.15901 D32 1.26378 -0.00084 0.00000 -0.00720 -0.00655 1.25723 D33 -2.88747 0.00000 0.00000 -0.00589 -0.00564 -2.89312 D34 -0.86853 -0.00023 0.00000 -0.00054 0.00007 -0.86845 D35 -0.03938 -0.00017 0.00000 -0.00132 -0.00129 -0.04067 D36 -2.00622 -0.00003 0.00000 0.05008 0.05034 -1.95587 D37 1.93341 0.00053 0.00000 -0.04108 -0.04160 1.89181 D38 -1.97355 -0.00078 0.00000 0.05238 0.05306 -1.92049 D39 2.34280 -0.00064 0.00000 0.10378 0.10469 2.44749 D40 -0.00076 -0.00009 0.00000 0.01262 0.01276 0.01199 D41 1.91027 -0.00007 0.00000 -0.05364 -0.05396 1.85631 D42 -0.05657 0.00007 0.00000 -0.00224 -0.00233 -0.05890 D43 -2.40013 0.00062 0.00000 -0.09340 -0.09427 -2.49439 Item Value Threshold Converged? Maximum Force 0.056479 0.000450 NO RMS Force 0.008288 0.000300 NO Maximum Displacement 0.092028 0.001800 NO RMS Displacement 0.028825 0.001200 NO Predicted change in Energy= 1.818296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220270 1.418928 0.511789 2 6 0 1.236851 0.793308 -0.274816 3 1 0 0.100772 2.483083 0.405294 4 1 0 0.058454 1.063231 1.513753 5 1 0 1.774924 1.397183 -0.981799 6 6 0 1.385806 -0.545428 -0.287290 7 6 0 0.554838 -1.395787 0.497790 8 1 0 2.038778 -1.000331 -1.009170 9 1 0 0.634009 -2.457599 0.349448 10 1 0 0.313804 -1.104624 1.503524 11 6 0 -1.463412 -0.841898 -0.245971 12 6 0 -1.549841 0.602009 -0.250826 13 1 0 -1.386708 -1.346025 -1.190490 14 1 0 -2.037522 -1.366162 0.496628 15 1 0 -2.230120 1.042020 0.457970 16 1 0 -1.543636 1.090954 -1.207646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429541 0.000000 3 H 1.076126 2.146757 0.000000 4 H 1.075470 2.158810 1.801791 0.000000 5 H 2.155975 1.074250 2.430224 3.047224 0.000000 6 C 2.419855 1.347055 3.361973 2.755613 2.099404 7 C 2.834564 2.419545 3.906451 2.706538 3.387990 8 H 3.387196 2.097498 4.229745 3.813805 2.412144 9 H 3.901923 3.364747 4.969688 3.752748 4.234767 10 H 2.713043 2.759829 3.758076 2.182866 3.817165 11 C 2.918959 3.156921 3.731798 3.007029 4.005215 12 C 2.093378 2.793353 2.587171 2.431682 3.495809 13 H 3.622858 3.506888 4.406948 3.899479 4.191021 14 H 3.585329 3.997493 4.404240 3.365948 4.935237 15 H 2.479792 3.552284 2.740893 2.520456 4.270767 16 H 2.485033 2.947859 2.691408 3.158081 3.340303 6 7 8 9 10 6 C 0.000000 7 C 1.424770 0.000000 8 H 1.074439 2.151602 0.000000 9 H 2.151054 1.075044 2.437796 0.000000 10 H 2.160765 1.074418 3.049597 1.806922 0.000000 11 C 2.864898 2.221104 3.587883 2.713704 2.507639 12 C 3.152136 2.996879 4.002594 3.806670 3.076282 13 H 3.023832 2.573396 3.447657 2.773140 3.194954 14 H 3.606564 2.592529 4.360903 2.889632 2.571181 15 H 4.018747 3.701416 4.954511 4.523533 3.488956 16 H 3.479430 3.673688 4.152897 4.445099 3.952352 11 12 13 14 15 11 C 0.000000 12 C 1.446500 0.000000 13 H 1.073379 2.168967 0.000000 14 H 1.075132 2.161069 1.808406 0.000000 15 H 2.152329 1.076467 3.021840 2.416181 0.000000 16 H 2.160363 1.074528 2.442086 3.030824 1.802201 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 0.211951 1.421357 0.508059 2 6 0 1.222735 0.807367 -0.295009 3 1 0 0.078934 2.484153 0.404045 4 1 0 0.070128 1.063532 1.512292 5 1 0 1.742693 1.417441 -1.010177 6 6 0 1.386357 -0.529623 -0.310563 7 6 0 0.577549 -1.389454 0.487240 8 1 0 2.032736 -0.976977 -1.043016 9 1 0 0.666150 -2.450267 0.337095 10 1 0 0.349386 -1.101342 1.496848 11 6 0 -1.458362 -0.857810 -0.223906 12 6 0 -1.560917 0.585047 -0.226621 13 1 0 -1.391151 -1.360724 -1.169794 14 1 0 -2.014668 -1.388692 0.527491 15 1 0 -2.234642 1.017210 0.493178 16 1 0 -1.575438 1.074362 -1.183162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4030618 3.5770778 2.3308334 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 225.5396902723 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= 6.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000326 -0.006952 -0.006557 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724015. 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) = -231.603709337 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025892481 -0.017695114 -0.019162629 2 6 -0.006010139 0.012686752 0.006134981 3 1 -0.000563665 -0.000421169 0.000739853 4 1 -0.000619661 0.000123154 -0.001098207 5 1 -0.000528384 -0.000408807 -0.000708632 6 6 -0.003322473 -0.014152934 0.005922029 7 6 -0.031966911 0.014657021 -0.019426604 8 1 -0.000615098 0.000083341 -0.000767225 9 1 -0.000277472 0.000308626 0.000739860 10 1 -0.000858617 -0.000053400 -0.001197494 11 6 0.035983013 0.002358099 0.013646379 12 6 0.032134596 0.002441313 0.013695648 13 1 0.000556040 0.000237292 0.000998965 14 1 0.000954928 -0.000433626 -0.000227532 15 1 0.000797418 0.000514798 -0.000225918 16 1 0.000228907 -0.000245346 0.000936527 ------------------------------------------------------------------- Cartesian Forces: Max 0.035983013 RMS 0.011338193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041057037 RMS 0.006324869 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06241 0.00616 0.01353 0.01580 0.01973 Eigenvalues --- 0.02134 0.02267 0.03411 0.04499 0.04825 Eigenvalues --- 0.05088 0.05162 0.06000 0.06940 0.07374 Eigenvalues --- 0.07643 0.07897 0.08107 0.08427 0.08567 Eigenvalues --- 0.09126 0.10309 0.11455 0.15700 0.15849 Eigenvalues --- 0.19663 0.20198 0.21028 0.34797 0.36322 Eigenvalues --- 0.36373 0.36380 0.36420 0.36483 0.36503 Eigenvalues --- 0.36548 0.36576 0.36672 0.36708 0.36709 Eigenvalues --- 0.39249 0.54756 Eigenvectors required to have negative eigenvalues: R11 R4 D24 D21 D39 1 0.61828 0.55266 0.16849 0.16572 0.16516 R12 D3 D43 D4 R7 1 -0.16452 -0.15708 -0.15193 -0.15090 -0.12212 RFO step: Lambda0=2.073948992D-02 Lambda=-1.29005259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.03745470 RMS(Int)= 0.00216077 Iteration 2 RMS(Cart)= 0.00177878 RMS(Int)= 0.00123066 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00123066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70144 -0.00933 0.00000 -0.06813 -0.06785 2.63359 R2 2.03358 -0.00043 0.00000 -0.00303 -0.00303 2.03056 R3 2.03234 -0.00097 0.00000 -0.00765 -0.00765 2.02470 R4 3.95591 -0.03812 0.00000 0.13472 0.13459 4.09050 R5 2.03004 -0.00003 0.00000 -0.00012 -0.00012 2.02991 R6 2.54556 0.00712 0.00000 0.03873 0.03915 2.58472 R7 2.69242 -0.00979 0.00000 -0.06919 -0.06903 2.62340 R8 2.03039 0.00011 0.00000 0.00058 0.00058 2.03097 R9 2.03154 -0.00043 0.00000 -0.00285 -0.00285 2.02869 R10 2.03036 -0.00094 0.00000 -0.00709 -0.00709 2.02327 R11 4.19728 -0.04106 0.00000 0.10522 0.10509 4.30237 R12 2.73349 -0.01009 0.00000 -0.09015 -0.09057 2.64292 R13 2.02839 -0.00095 0.00000 -0.00608 -0.00608 2.02231 R14 2.03171 -0.00046 0.00000 -0.00369 -0.00369 2.02801 R15 2.03423 -0.00044 0.00000 -0.00393 -0.00393 2.03030 R16 2.03056 -0.00094 0.00000 -0.00640 -0.00640 2.02416 A1 2.04573 0.00020 0.00000 0.02733 0.02574 2.07148 A2 2.06564 0.00080 0.00000 0.03145 0.02756 2.09320 A3 1.80295 -0.00106 0.00000 -0.02948 -0.02889 1.77405 A4 1.98509 -0.00030 0.00000 0.02033 0.01710 2.00220 A5 1.82963 0.00116 0.00000 -0.01704 -0.01670 1.81292 A6 1.65400 -0.00119 0.00000 -0.08051 -0.07986 1.57414 A7 2.06270 0.00122 0.00000 -0.00342 -0.00373 2.05897 A8 2.11608 -0.00188 0.00000 0.00444 0.00388 2.11996 A9 2.09115 0.00041 0.00000 -0.00888 -0.00912 2.08202 A10 2.12182 -0.00164 0.00000 0.00568 0.00505 2.12687 A11 2.08770 0.00052 0.00000 -0.00680 -0.00692 2.08079 A12 2.06232 0.00090 0.00000 -0.00545 -0.00561 2.05670 A13 2.06066 -0.00019 0.00000 0.01958 0.01818 2.07885 A14 2.07704 0.00091 0.00000 0.03052 0.02655 2.10359 A15 1.76870 -0.00073 0.00000 -0.02636 -0.02575 1.74294 A16 1.99692 -0.00017 0.00000 0.01942 0.01640 2.01333 A17 1.84109 0.00124 0.00000 -0.01183 -0.01165 1.82944 A18 1.61283 -0.00143 0.00000 -0.08552 -0.08479 1.52804 A19 1.88005 0.00374 0.00000 0.00346 0.00314 1.88319 A20 1.68364 -0.00184 0.00000 -0.06538 -0.06457 1.61907 A21 1.70351 -0.00184 0.00000 -0.06418 -0.06357 1.63995 A22 2.06024 0.00028 0.00000 0.02690 0.02493 2.08518 A23 2.04560 -0.00065 0.00000 0.02296 0.02153 2.06714 A24 2.00085 0.00022 0.00000 0.02620 0.02134 2.02219 A25 1.91537 0.00263 0.00000 -0.00241 -0.00266 1.91271 A26 1.70619 -0.00151 0.00000 -0.06535 -0.06463 1.64157 A27 1.71322 -0.00108 0.00000 -0.05583 -0.05514 1.65807 A28 2.03038 -0.00042 0.00000 0.02722 0.02562 2.05600 A29 2.04526 0.00015 0.00000 0.02844 0.02662 2.07188 A30 1.98665 0.00013 0.00000 0.02688 0.02249 2.00914 D1 -0.08003 0.00004 0.00000 -0.04074 -0.04006 -0.12009 D2 -3.04706 0.00161 0.00000 0.01146 0.01201 -3.03505 D3 -2.56461 -0.00092 0.00000 -0.17052 -0.17153 -2.73614 D4 0.75155 0.00065 0.00000 -0.11832 -0.11947 0.63208 D5 1.92123 0.00085 0.00000 -0.06800 -0.06790 1.85334 D6 -1.04580 0.00242 0.00000 -0.01580 -0.01583 -1.06163 D7 0.91959 0.00071 0.00000 0.00910 0.00924 0.92883 D8 3.04253 0.00048 0.00000 0.00587 0.00571 3.04825 D9 -1.22380 0.00004 0.00000 0.00676 0.00786 -1.21595 D10 3.07116 0.00097 0.00000 0.01832 0.01771 3.08887 D11 -1.08908 0.00074 0.00000 0.01509 0.01419 -1.07489 D12 0.92777 0.00030 0.00000 0.01598 0.01633 0.94410 D13 -1.18569 0.00051 0.00000 0.00901 0.00837 -1.17732 D14 0.93726 0.00028 0.00000 0.00578 0.00485 0.94210 D15 2.95410 -0.00016 0.00000 0.00667 0.00699 2.96109 D16 -0.01894 0.00011 0.00000 -0.00180 -0.00175 -0.02070 D17 2.95839 -0.00143 0.00000 -0.04953 -0.04927 2.90912 D18 -2.98317 0.00163 0.00000 0.05068 0.05043 -2.93274 D19 -0.00584 0.00009 0.00000 0.00295 0.00292 -0.00292 D20 3.00389 -0.00138 0.00000 0.00054 0.00021 3.00410 D21 -0.72714 -0.00046 0.00000 0.13148 0.13253 -0.59460 D22 1.00454 -0.00232 0.00000 0.02381 0.02384 1.02838 D23 0.02425 0.00017 0.00000 0.04774 0.04723 0.07148 D24 2.57641 0.00109 0.00000 0.17868 0.17956 2.75597 D25 -1.97509 -0.00077 0.00000 0.07101 0.07086 -1.90424 D26 -0.84112 -0.00100 0.00000 -0.01261 -0.01275 -0.85387 D27 1.29172 -0.00026 0.00000 -0.01116 -0.01239 1.27933 D28 -2.96680 -0.00076 0.00000 -0.00985 -0.00940 -2.97620 D29 -2.99850 -0.00097 0.00000 -0.01726 -0.01665 -3.01515 D30 -0.86566 -0.00024 0.00000 -0.01580 -0.01629 -0.88195 D31 1.15901 -0.00074 0.00000 -0.01450 -0.01331 1.14570 D32 1.25723 -0.00055 0.00000 -0.00739 -0.00675 1.25048 D33 -2.89312 0.00019 0.00000 -0.00593 -0.00639 -2.89951 D34 -0.86845 -0.00031 0.00000 -0.00462 -0.00341 -0.87186 D35 -0.04067 -0.00017 0.00000 0.00124 0.00132 -0.03935 D36 -1.95587 0.00022 0.00000 0.06916 0.06974 -1.88613 D37 1.89181 0.00035 0.00000 -0.05454 -0.05524 1.83657 D38 -1.92049 -0.00050 0.00000 0.06646 0.06720 -1.85329 D39 2.44749 -0.00011 0.00000 0.13438 0.13562 2.58311 D40 0.01199 0.00002 0.00000 0.01068 0.01064 0.02263 D41 1.85631 -0.00034 0.00000 -0.06404 -0.06446 1.79185 D42 -0.05890 0.00005 0.00000 0.00388 0.00397 -0.05493 D43 -2.49439 0.00018 0.00000 -0.11982 -0.12101 -2.61541 Item Value Threshold Converged? Maximum Force 0.041057 0.000450 NO RMS Force 0.006325 0.000300 NO Maximum Displacement 0.127956 0.001800 NO RMS Displacement 0.037417 0.001200 NO Predicted change in Energy= 4.602294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259178 1.421685 0.531266 2 6 0 1.226653 0.802647 -0.258038 3 1 0 0.115851 2.482206 0.434551 4 1 0 0.023117 1.023994 1.497737 5 1 0 1.713373 1.391721 -1.013000 6 6 0 1.373302 -0.557168 -0.272383 7 6 0 0.585763 -1.387471 0.513488 8 1 0 1.971066 -1.012324 -1.040879 9 1 0 0.648213 -2.450295 0.375708 10 1 0 0.257606 -1.069150 1.481637 11 6 0 -1.477054 -0.819602 -0.264801 12 6 0 -1.565147 0.576183 -0.270262 13 1 0 -1.329625 -1.341473 -1.187384 14 1 0 -1.997251 -1.361514 0.501642 15 1 0 -2.194356 1.041434 0.465906 16 1 0 -1.503421 1.091988 -1.206999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393634 0.000000 3 H 1.074524 2.129432 0.000000 4 H 1.071423 2.140149 1.807026 0.000000 5 H 2.121400 1.074185 2.415914 3.048932 0.000000 6 C 2.408938 1.367775 3.364332 2.730641 2.112422 7 C 2.828132 2.408860 3.898903 2.664673 3.365350 8 H 3.365501 2.112134 4.222613 3.792844 2.417977 9 H 3.894583 3.364203 4.961496 3.704103 4.221868 10 H 2.665983 2.732973 3.705214 2.106299 3.794516 11 C 2.944757 3.153057 3.732074 2.959037 3.953300 12 C 2.164598 2.800997 2.637317 2.418458 3.459112 13 H 3.621200 3.463450 4.397794 3.825600 4.093971 14 H 3.583091 3.956546 4.386785 3.280967 4.862425 15 H 2.483685 3.504913 2.722841 2.445846 4.192876 16 H 2.497403 2.904746 2.692478 3.106531 3.236548 6 7 8 9 10 6 C 0.000000 7 C 1.388242 0.000000 8 H 1.074744 2.115623 0.000000 9 H 2.128311 1.073536 2.413384 0.000000 10 H 2.140909 1.070666 3.049961 1.811965 0.000000 11 C 2.862422 2.276714 3.539629 2.754301 2.474140 12 C 3.149441 3.016060 3.952469 3.804709 3.016405 13 H 2.959422 2.561990 3.320296 2.754013 3.117232 14 H 3.550594 2.583171 4.271867 2.863526 2.475934 15 H 3.978540 3.692005 4.882526 4.503388 3.390928 16 H 3.445107 3.670488 4.065438 4.436470 3.873047 11 12 13 14 15 11 C 0.000000 12 C 1.398573 0.000000 13 H 1.070160 2.138688 0.000000 14 H 1.073177 2.130075 1.816297 0.000000 15 H 2.124126 1.074386 3.026445 2.411283 0.000000 16 H 2.131339 1.071140 2.439738 3.030346 1.810679 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 0.262795 1.424615 0.515302 2 6 0 1.210317 0.809505 -0.300822 3 1 0 0.109633 2.483879 0.419903 4 1 0 0.058362 1.028332 1.489527 5 1 0 1.670349 1.399445 -1.071675 6 6 0 1.365460 -0.549361 -0.315681 7 6 0 0.607268 -1.382392 0.495751 8 1 0 1.942982 -1.002942 -1.100415 9 1 0 0.672598 -2.445200 0.359187 10 1 0 0.306099 -1.063277 1.472372 11 6 0 -1.481599 -0.830360 -0.222105 12 6 0 -1.579043 0.564798 -0.228897 13 1 0 -1.358365 -1.354060 -1.147196 14 1 0 -1.975060 -1.373322 0.561092 15 1 0 -2.189028 1.028169 0.524436 16 1 0 -1.548755 1.078145 -1.168523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4221857 3.5670991 2.3401661 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 226.5010770154 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= 5.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001470 -0.005123 0.002367 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724136. 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) = -231.601116820 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0024 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 -0.000502556 -0.007254574 -0.010127363 2 6 -0.007873913 0.018900246 0.005572926 3 1 -0.001120058 -0.000075362 0.000377046 4 1 -0.001733701 -0.000072429 -0.000269560 5 1 0.000586779 -0.000732349 -0.000511091 6 6 -0.003030588 -0.019768290 0.004813075 7 6 -0.006958869 0.008111203 -0.010996623 8 1 0.000319282 0.001112194 -0.000435351 9 1 -0.000861287 -0.000434068 0.000872325 10 1 -0.001635695 -0.000328938 -0.000228763 11 6 0.010357588 0.007831319 0.005167494 12 6 0.006685590 -0.007569507 0.003951756 13 1 0.001310954 -0.001211163 0.000456240 14 1 0.001548357 -0.001947038 0.000322222 15 1 0.001657967 0.002001472 0.000536942 16 1 0.001250150 0.001437283 0.000498725 ------------------------------------------------------------------- Cartesian Forces: Max 0.019768290 RMS 0.005790099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014440586 RMS 0.002942867 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08046 0.00596 0.01392 0.01512 0.02149 Eigenvalues --- 0.02308 0.02366 0.03421 0.04456 0.04640 Eigenvalues --- 0.04811 0.05168 0.06178 0.06798 0.07262 Eigenvalues --- 0.07769 0.07900 0.08202 0.08479 0.08641 Eigenvalues --- 0.08997 0.10031 0.11206 0.15528 0.15745 Eigenvalues --- 0.19766 0.20154 0.20837 0.34703 0.36322 Eigenvalues --- 0.36379 0.36410 0.36420 0.36483 0.36504 Eigenvalues --- 0.36548 0.36576 0.36672 0.36708 0.36709 Eigenvalues --- 0.38701 0.54158 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R12 D43 1 0.57701 0.55529 0.18145 -0.18110 -0.16834 D24 D21 D3 D4 R1 1 0.16752 0.16684 -0.15894 -0.15553 -0.14070 RFO step: Lambda0=6.707200096D-04 Lambda=-4.20837323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316238 RMS(Int)= 0.00077143 Iteration 2 RMS(Cart)= 0.00062450 RMS(Int)= 0.00050228 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00050228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 -0.00924 0.00000 -0.04071 -0.04072 2.59286 R2 2.03056 0.00004 0.00000 -0.00056 -0.00056 2.02999 R3 2.02470 0.00017 0.00000 -0.00084 -0.00084 2.02386 R4 4.09050 -0.01100 0.00000 0.08637 0.08620 4.17670 R5 2.02991 0.00022 0.00000 0.00052 0.00052 2.03044 R6 2.58472 0.01335 0.00000 0.03749 0.03763 2.62235 R7 2.62340 -0.00792 0.00000 -0.03081 -0.03065 2.59274 R8 2.03097 0.00002 0.00000 0.00036 0.00036 2.03134 R9 2.02869 0.00027 0.00000 0.00107 0.00107 2.02976 R10 2.02327 0.00020 0.00000 0.00075 0.00075 2.02402 R11 4.30237 -0.01444 0.00000 -0.13376 -0.13368 4.16869 R12 2.64292 -0.00667 0.00000 -0.03610 -0.03624 2.60668 R13 2.02231 0.00038 0.00000 0.00145 0.00145 2.02376 R14 2.02801 0.00046 0.00000 0.00190 0.00190 2.02991 R15 2.03030 0.00026 0.00000 0.00004 0.00004 2.03033 R16 2.02416 0.00033 0.00000 -0.00020 -0.00020 2.02396 A1 2.07148 0.00029 0.00000 0.02269 0.02202 2.09350 A2 2.09320 0.00080 0.00000 0.01583 0.01402 2.10722 A3 1.77405 -0.00003 0.00000 -0.01944 -0.01938 1.75468 A4 2.00220 -0.00032 0.00000 0.00226 0.00094 2.00314 A5 1.81292 0.00048 0.00000 -0.00564 -0.00529 1.80764 A6 1.57414 -0.00203 0.00000 -0.05781 -0.05758 1.51656 A7 2.05897 0.00168 0.00000 0.00982 0.00971 2.06868 A8 2.11996 -0.00113 0.00000 -0.00074 -0.00070 2.11926 A9 2.08202 -0.00071 0.00000 -0.01262 -0.01269 2.06933 A10 2.12687 -0.00077 0.00000 -0.00262 -0.00243 2.12444 A11 2.08079 -0.00096 0.00000 -0.01057 -0.01074 2.07004 A12 2.05670 0.00159 0.00000 0.00905 0.00883 2.06553 A13 2.07885 0.00031 0.00000 0.00861 0.00857 2.08742 A14 2.10359 0.00064 0.00000 0.00592 0.00601 2.10959 A15 1.74294 0.00021 0.00000 0.01777 0.01804 1.76098 A16 2.01333 -0.00046 0.00000 -0.00565 -0.00601 2.00732 A17 1.82944 0.00040 0.00000 -0.01219 -0.01243 1.81701 A18 1.52804 -0.00181 0.00000 -0.02813 -0.02824 1.49980 A19 1.88319 0.00220 0.00000 0.02401 0.02381 1.90699 A20 1.61907 -0.00159 0.00000 -0.02854 -0.02848 1.59059 A21 1.63995 -0.00210 0.00000 -0.03902 -0.03897 1.60097 A22 2.08518 0.00049 0.00000 0.00805 0.00810 2.09327 A23 2.06714 0.00079 0.00000 0.01532 0.01542 2.08256 A24 2.02219 -0.00068 0.00000 -0.00381 -0.00491 2.01729 A25 1.91271 0.00158 0.00000 -0.01170 -0.01169 1.90102 A26 1.64157 -0.00193 0.00000 -0.04381 -0.04314 1.59843 A27 1.65807 -0.00158 0.00000 -0.04423 -0.04374 1.61433 A28 2.05600 0.00086 0.00000 0.02956 0.02821 2.08421 A29 2.07188 0.00066 0.00000 0.01942 0.01794 2.08981 A30 2.00914 -0.00058 0.00000 0.00564 0.00302 2.01216 D1 -0.12009 0.00059 0.00000 0.01339 0.01365 -0.10643 D2 -3.03505 0.00147 0.00000 0.03279 0.03314 -3.00192 D3 -2.73614 -0.00092 0.00000 -0.07243 -0.07285 -2.80899 D4 0.63208 -0.00004 0.00000 -0.05303 -0.05336 0.57872 D5 1.85334 0.00129 0.00000 0.00356 0.00362 1.85696 D6 -1.06163 0.00217 0.00000 0.02296 0.02311 -1.03852 D7 0.92883 0.00010 0.00000 -0.01345 -0.01312 0.91571 D8 3.04825 0.00064 0.00000 -0.00453 -0.00446 3.04379 D9 -1.21595 -0.00040 0.00000 -0.00991 -0.00932 -1.22527 D10 3.08887 0.00061 0.00000 0.00095 0.00080 3.08968 D11 -1.07489 0.00114 0.00000 0.00986 0.00946 -1.06543 D12 0.94410 0.00011 0.00000 0.00449 0.00460 0.94870 D13 -1.17732 -0.00023 0.00000 -0.01332 -0.01353 -1.19085 D14 0.94210 0.00031 0.00000 -0.00440 -0.00487 0.93723 D15 2.96109 -0.00073 0.00000 -0.00978 -0.00974 2.95135 D16 -0.02070 0.00023 0.00000 0.01327 0.01325 -0.00745 D17 2.90912 -0.00039 0.00000 -0.00864 -0.00847 2.90065 D18 -2.93274 0.00083 0.00000 0.03005 0.02990 -2.90284 D19 -0.00292 0.00021 0.00000 0.00814 0.00818 0.00526 D20 3.00410 -0.00104 0.00000 0.01150 0.01157 3.01567 D21 -0.59460 0.00006 0.00000 0.03192 0.03188 -0.56272 D22 1.02838 -0.00181 0.00000 0.01062 0.01062 1.03900 D23 0.07148 -0.00014 0.00000 0.03538 0.03550 0.10699 D24 2.75597 0.00097 0.00000 0.05580 0.05581 2.81178 D25 -1.90424 -0.00090 0.00000 0.03451 0.03455 -1.86968 D26 -0.85387 -0.00005 0.00000 -0.01011 -0.01010 -0.86397 D27 1.27933 0.00039 0.00000 -0.00689 -0.00723 1.27210 D28 -2.97620 -0.00064 0.00000 -0.01703 -0.01662 -2.99282 D29 -3.01515 -0.00064 0.00000 -0.02263 -0.02252 -3.03767 D30 -0.88195 -0.00019 0.00000 -0.01941 -0.01965 -0.90160 D31 1.14570 -0.00123 0.00000 -0.02955 -0.02904 1.11666 D32 1.25048 0.00029 0.00000 -0.00812 -0.00828 1.24219 D33 -2.89951 0.00074 0.00000 -0.00490 -0.00542 -2.90493 D34 -0.87186 -0.00029 0.00000 -0.01504 -0.01480 -0.88666 D35 -0.03935 0.00010 0.00000 0.01063 0.01059 -0.02876 D36 -1.88613 0.00103 0.00000 0.05736 0.05778 -1.82835 D37 1.83657 -0.00045 0.00000 -0.04270 -0.04309 1.79348 D38 -1.85329 0.00040 0.00000 0.02636 0.02635 -1.82694 D39 2.58311 0.00133 0.00000 0.07310 0.07354 2.65665 D40 0.02263 -0.00016 0.00000 -0.02697 -0.02733 -0.00470 D41 1.79185 -0.00069 0.00000 -0.01466 -0.01471 1.77714 D42 -0.05493 0.00024 0.00000 0.03207 0.03248 -0.02245 D43 -2.61541 -0.00125 0.00000 -0.06800 -0.06840 -2.68381 Item Value Threshold Converged? Maximum Force 0.014441 0.000450 NO RMS Force 0.002943 0.000300 NO Maximum Displacement 0.123828 0.001800 NO RMS Displacement 0.033377 0.001200 NO Predicted change in Energy=-1.935783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286382 1.439301 0.536356 2 6 0 1.224324 0.818165 -0.249183 3 1 0 0.121413 2.496422 0.440213 4 1 0 0.004455 1.025403 1.483036 5 1 0 1.708533 1.389865 -1.019358 6 6 0 1.349992 -0.563660 -0.270251 7 6 0 0.550735 -1.372504 0.497474 8 1 0 1.931432 -1.015668 -1.053260 9 1 0 0.595872 -2.438059 0.369995 10 1 0 0.194247 -1.045456 1.453056 11 6 0 -1.447313 -0.824536 -0.260058 12 6 0 -1.569241 0.549427 -0.269764 13 1 0 -1.268409 -1.351659 -1.174947 14 1 0 -1.931724 -1.390178 0.514065 15 1 0 -2.163483 1.031809 0.484248 16 1 0 -1.479948 1.084190 -1.193435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372085 0.000000 3 H 1.074226 2.123258 0.000000 4 H 1.070979 2.128758 1.806946 0.000000 5 H 2.108366 1.074462 2.423585 3.049375 0.000000 6 C 2.407018 1.387688 3.373168 2.722059 2.122728 7 C 2.824472 2.410446 3.893094 2.649474 3.357373 8 H 3.355584 2.123555 4.223909 3.783122 2.416076 9 H 3.893248 3.373622 4.957736 3.685676 4.221530 10 H 2.650065 2.726126 3.684570 2.079754 3.786381 11 C 2.960563 3.136277 3.738990 2.927164 3.929310 12 C 2.210212 2.806537 2.674540 2.403202 3.465837 13 H 3.624278 3.432040 4.398645 3.786223 4.049981 14 H 3.595336 3.926827 4.396190 3.243876 4.830269 15 H 2.484069 3.472866 2.714365 2.386959 4.169117 16 H 2.497640 2.876712 2.688414 3.061113 3.207826 6 7 8 9 10 6 C 0.000000 7 C 1.372021 0.000000 8 H 1.074936 2.106758 0.000000 9 H 2.119430 1.074103 2.415071 0.000000 10 H 2.130179 1.071066 3.049643 1.809328 0.000000 11 C 2.809462 2.205974 3.475863 2.678625 2.382916 12 C 3.124241 2.962562 3.913835 3.744607 2.936265 13 H 2.880181 2.471176 3.219733 2.653800 3.023165 14 H 3.473895 2.482578 4.185778 2.739992 2.349530 15 H 3.931831 3.626000 4.829536 4.434758 3.288238 16 H 3.402387 3.608074 4.008312 4.377166 3.787115 11 12 13 14 15 11 C 0.000000 12 C 1.379397 0.000000 13 H 1.070928 2.126967 0.000000 14 H 1.074184 2.123170 1.815002 0.000000 15 H 2.124361 1.074406 3.038915 2.433233 0.000000 16 H 2.124969 1.071034 2.445087 3.040091 1.812342 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 0.439272 1.407532 0.507214 2 6 0 1.290486 0.688846 -0.293748 3 1 0 0.377405 2.474847 0.402460 4 1 0 0.142257 1.032724 1.465493 5 1 0 1.808907 1.202258 -1.082492 6 6 0 1.278069 -0.698766 -0.301279 7 6 0 0.422701 -1.416867 0.495663 8 1 0 1.791473 -1.213733 -1.092931 9 1 0 0.358759 -2.482802 0.379945 10 1 0 0.125143 -1.046938 1.455764 11 6 0 -1.530121 -0.680383 -0.218760 12 6 0 -1.515556 0.698742 -0.241989 13 1 0 -1.427982 -1.231362 -1.131381 14 1 0 -2.048041 -1.187709 0.573862 15 1 0 -2.039434 1.244926 0.520628 16 1 0 -1.397597 1.213166 -1.173958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4332611 3.6453188 2.3692697 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 227.7461308561 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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998589 0.004428 0.002420 0.052861 Ang= 6.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724156. 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) = -231.603035033 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001510415 -0.001289905 -0.001463726 2 6 -0.001364274 0.004660202 -0.000332840 3 1 -0.000122912 -0.000067555 -0.000000549 4 1 -0.000300358 0.000320640 -0.000023484 5 1 0.000858582 -0.000325385 0.000179802 6 6 0.001532057 -0.005447112 0.000467622 7 6 -0.001100709 0.002190346 -0.001122439 8 1 0.000622720 0.000810015 0.000291708 9 1 -0.000994674 -0.000101656 0.000244004 10 1 0.000885480 -0.000718250 0.000195461 11 6 0.000882311 0.001317742 0.000513762 12 6 0.000413796 -0.001302339 0.001196261 13 1 -0.000826316 -0.000180014 0.000325861 14 1 0.000123628 -0.000580101 -0.000761653 15 1 0.000755397 0.000344780 -0.000136902 16 1 0.000145686 0.000368591 0.000427111 ------------------------------------------------------------------- Cartesian Forces: Max 0.005447112 RMS 0.001313206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003586149 RMS 0.000630057 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07867 0.00585 0.01505 0.01669 0.02148 Eigenvalues --- 0.02329 0.02474 0.03413 0.04371 0.04417 Eigenvalues --- 0.04751 0.05134 0.06209 0.06720 0.07329 Eigenvalues --- 0.07732 0.07834 0.08257 0.08459 0.08813 Eigenvalues --- 0.08943 0.10005 0.11068 0.15452 0.15677 Eigenvalues --- 0.19801 0.20146 0.20881 0.34604 0.36324 Eigenvalues --- 0.36380 0.36420 0.36425 0.36484 0.36505 Eigenvalues --- 0.36548 0.36577 0.36672 0.36709 0.36710 Eigenvalues --- 0.38648 0.53961 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.59807 0.54030 -0.18380 0.18109 -0.16840 D24 D21 D3 D4 R1 1 0.16037 0.15997 -0.15408 -0.15343 -0.13985 RFO step: Lambda0=7.337440305D-06 Lambda=-2.40505146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031716 RMS(Int)= 0.00007418 Iteration 2 RMS(Cart)= 0.00007514 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59286 -0.00020 0.00000 -0.00073 -0.00071 2.59215 R2 2.02999 -0.00005 0.00000 -0.00016 -0.00016 2.02983 R3 2.02386 -0.00007 0.00000 -0.00024 -0.00024 2.02361 R4 4.17670 -0.00172 0.00000 -0.00069 -0.00072 4.17597 R5 2.03044 0.00008 0.00000 0.00027 0.00027 2.03071 R6 2.62235 0.00359 0.00000 0.00840 0.00842 2.63077 R7 2.59274 -0.00016 0.00000 -0.00180 -0.00180 2.59095 R8 2.03134 -0.00022 0.00000 -0.00064 -0.00064 2.03070 R9 2.02976 0.00003 0.00000 0.00009 0.00009 2.02984 R10 2.02402 -0.00034 0.00000 -0.00106 -0.00106 2.02296 R11 4.16869 -0.00026 0.00000 0.00262 0.00263 4.17132 R12 2.60668 -0.00080 0.00000 -0.00479 -0.00481 2.60188 R13 2.02376 -0.00033 0.00000 -0.00099 -0.00099 2.02277 R14 2.02991 -0.00030 0.00000 -0.00089 -0.00089 2.02902 R15 2.03033 -0.00036 0.00000 -0.00108 -0.00108 2.02925 R16 2.02396 -0.00017 0.00000 -0.00053 -0.00053 2.02344 A1 2.09350 -0.00025 0.00000 0.00082 0.00083 2.09433 A2 2.10722 0.00020 0.00000 0.00238 0.00240 2.10962 A3 1.75468 0.00122 0.00000 0.00913 0.00910 1.76377 A4 2.00314 -0.00003 0.00000 -0.00178 -0.00181 2.00133 A5 1.80764 -0.00009 0.00000 -0.00208 -0.00208 1.80556 A6 1.51656 -0.00101 0.00000 -0.01141 -0.01142 1.50514 A7 2.06868 0.00091 0.00000 0.00506 0.00507 2.07375 A8 2.11926 -0.00051 0.00000 0.00150 0.00146 2.12072 A9 2.06933 -0.00041 0.00000 -0.00433 -0.00434 2.06499 A10 2.12444 -0.00097 0.00000 -0.00389 -0.00393 2.12051 A11 2.07004 -0.00052 0.00000 -0.00545 -0.00544 2.06461 A12 2.06553 0.00140 0.00000 0.00751 0.00751 2.07304 A13 2.08742 0.00003 0.00000 0.00545 0.00548 2.09290 A14 2.10959 0.00010 0.00000 -0.00111 -0.00114 2.10846 A15 1.76098 0.00129 0.00000 0.00939 0.00937 1.77035 A16 2.00732 -0.00031 0.00000 -0.00567 -0.00568 2.00164 A17 1.81701 -0.00060 0.00000 -0.00726 -0.00731 1.80970 A18 1.49980 -0.00037 0.00000 -0.00056 -0.00054 1.49926 A19 1.90699 -0.00026 0.00000 0.00056 0.00053 1.90752 A20 1.59059 0.00040 0.00000 0.00327 0.00328 1.59387 A21 1.60097 -0.00003 0.00000 -0.00665 -0.00663 1.59434 A22 2.09327 0.00016 0.00000 0.00128 0.00126 2.09453 A23 2.08256 0.00022 0.00000 0.00545 0.00547 2.08802 A24 2.01729 -0.00047 0.00000 -0.00602 -0.00602 2.01127 A25 1.90102 0.00066 0.00000 0.00124 0.00118 1.90220 A26 1.59843 -0.00073 0.00000 -0.01068 -0.01063 1.58780 A27 1.61433 -0.00039 0.00000 -0.01134 -0.01130 1.60303 A28 2.08421 0.00026 0.00000 0.00585 0.00582 2.09003 A29 2.08981 0.00014 0.00000 0.00311 0.00306 2.09287 A30 2.01216 -0.00023 0.00000 0.00028 0.00014 2.01230 D1 -0.10643 0.00006 0.00000 0.00738 0.00740 -0.09903 D2 -3.00192 0.00017 0.00000 -0.00242 -0.00244 -3.00435 D3 -2.80899 0.00028 0.00000 0.00409 0.00411 -2.80488 D4 0.57872 0.00039 0.00000 -0.00571 -0.00573 0.57299 D5 1.85696 0.00069 0.00000 0.01157 0.01161 1.86857 D6 -1.03852 0.00081 0.00000 0.00176 0.00177 -1.03675 D7 0.91571 -0.00008 0.00000 -0.01733 -0.01736 0.89835 D8 3.04379 0.00007 0.00000 -0.01518 -0.01522 3.02857 D9 -1.22527 -0.00023 0.00000 -0.01613 -0.01613 -1.24140 D10 3.08968 0.00013 0.00000 -0.01340 -0.01342 3.07626 D11 -1.06543 0.00027 0.00000 -0.01124 -0.01128 -1.07670 D12 0.94870 -0.00002 0.00000 -0.01220 -0.01218 0.93652 D13 -1.19085 -0.00015 0.00000 -0.01808 -0.01808 -1.20893 D14 0.93723 -0.00001 0.00000 -0.01593 -0.01593 0.92130 D15 2.95135 -0.00031 0.00000 -0.01688 -0.01684 2.93451 D16 -0.00745 0.00008 0.00000 0.01279 0.01278 0.00533 D17 2.90065 -0.00017 0.00000 0.00474 0.00477 2.90543 D18 -2.90284 0.00002 0.00000 0.00170 0.00171 -2.90113 D19 0.00526 -0.00023 0.00000 -0.00636 -0.00630 -0.00104 D20 3.01567 -0.00075 0.00000 -0.01379 -0.01377 3.00189 D21 -0.56272 -0.00129 0.00000 -0.01864 -0.01864 -0.58136 D22 1.03900 -0.00092 0.00000 -0.01387 -0.01386 1.02513 D23 0.10699 -0.00025 0.00000 -0.00409 -0.00405 0.10293 D24 2.81178 -0.00079 0.00000 -0.00894 -0.00892 2.80286 D25 -1.86968 -0.00043 0.00000 -0.00417 -0.00414 -1.87383 D26 -0.86397 -0.00012 0.00000 -0.00849 -0.00846 -0.87243 D27 1.27210 0.00016 0.00000 -0.00557 -0.00556 1.26654 D28 -2.99282 -0.00029 0.00000 -0.01170 -0.01170 -3.00452 D29 -3.03767 -0.00047 0.00000 -0.01568 -0.01564 -3.05331 D30 -0.90160 -0.00019 0.00000 -0.01276 -0.01274 -0.91434 D31 1.11666 -0.00064 0.00000 -0.01889 -0.01888 1.09779 D32 1.24219 -0.00004 0.00000 -0.00942 -0.00940 1.23279 D33 -2.90493 0.00025 0.00000 -0.00650 -0.00650 -2.91142 D34 -0.88666 -0.00021 0.00000 -0.01263 -0.01264 -0.89930 D35 -0.02876 0.00002 0.00000 0.01469 0.01471 -0.01405 D36 -1.82835 0.00037 0.00000 0.02435 0.02438 -1.80397 D37 1.79348 0.00004 0.00000 0.00285 0.00284 1.79631 D38 -1.82694 -0.00039 0.00000 0.00959 0.00961 -1.81733 D39 2.65665 -0.00004 0.00000 0.01925 0.01928 2.67593 D40 -0.00470 -0.00037 0.00000 -0.00225 -0.00227 -0.00697 D41 1.77714 -0.00008 0.00000 0.00946 0.00946 1.78661 D42 -0.02245 0.00027 0.00000 0.01912 0.01913 -0.00332 D43 -2.68381 -0.00006 0.00000 -0.00238 -0.00241 -2.68622 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.038578 0.001800 NO RMS Displacement 0.010312 0.001200 NO Predicted change in Energy=-1.174992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284239 1.440833 0.527203 2 6 0 1.226060 0.818122 -0.251761 3 1 0 0.116736 2.496998 0.426016 4 1 0 -0.003981 1.031275 1.473730 5 1 0 1.719742 1.384690 -1.019913 6 6 0 1.358597 -0.567633 -0.264925 7 6 0 0.549421 -1.371851 0.495536 8 1 0 1.948603 -1.015500 -1.043430 9 1 0 0.584816 -2.438203 0.371299 10 1 0 0.192436 -1.044579 1.450225 11 6 0 -1.449720 -0.823668 -0.263015 12 6 0 -1.576468 0.547339 -0.261968 13 1 0 -1.271291 -1.344080 -1.181219 14 1 0 -1.927663 -1.401625 0.505356 15 1 0 -2.154327 1.028459 0.504662 16 1 0 -1.489933 1.092284 -1.179609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371708 0.000000 3 H 1.074142 2.123348 0.000000 4 H 1.070851 2.129731 1.805719 0.000000 5 H 2.111253 1.074606 2.428490 3.051946 0.000000 6 C 2.411565 1.392141 3.378104 2.726911 2.124147 7 C 2.825334 2.410866 3.893590 2.652948 3.356301 8 H 3.357167 2.123906 4.225240 3.786551 2.411191 9 H 3.893786 3.376840 4.957651 3.687724 4.223510 10 H 2.652860 2.726681 3.687479 2.085258 3.786237 11 C 2.959564 3.139331 3.735689 2.923570 3.936398 12 C 2.209831 2.815598 2.672346 2.391560 3.484342 13 H 3.618579 3.431584 4.389043 3.781156 4.051972 14 H 3.601742 3.930200 4.402854 3.249200 4.836688 15 H 2.473290 3.470365 2.705646 2.358620 4.178473 16 H 2.486439 2.883173 2.670700 3.041707 3.226920 6 7 8 9 10 6 C 0.000000 7 C 1.371070 0.000000 8 H 1.074599 2.110240 0.000000 9 H 2.121921 1.074148 2.425996 0.000000 10 H 2.128179 1.070503 3.050129 1.805611 0.000000 11 C 2.819965 2.207367 3.492055 2.673652 2.383415 12 C 3.139710 2.962517 3.934371 3.739738 2.931693 13 H 2.891154 2.475332 3.239547 2.655664 3.026002 14 H 3.476834 2.477282 4.192048 2.721216 2.348419 15 H 3.934515 3.615498 4.838222 4.420230 3.270912 16 H 3.421417 3.610683 4.035446 4.378839 3.783195 11 12 13 14 15 11 C 0.000000 12 C 1.376854 0.000000 13 H 1.070403 2.124999 0.000000 14 H 1.073712 2.123814 1.810710 0.000000 15 H 2.125129 1.073833 3.041527 2.440632 0.000000 16 H 2.124295 1.070756 2.446155 3.041430 1.811701 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 0.424291 1.412705 0.500677 2 6 0 1.287287 0.700080 -0.292409 3 1 0 0.350906 2.478783 0.391706 4 1 0 0.122363 1.039459 1.457885 5 1 0 1.812183 1.212591 -1.077644 6 6 0 1.293302 -0.692047 -0.293352 7 6 0 0.432572 -1.412609 0.493901 8 1 0 1.821891 -1.198579 -1.079979 9 1 0 0.368230 -2.478825 0.380602 10 1 0 0.129172 -1.045781 1.452735 11 6 0 -1.525845 -0.691755 -0.225435 12 6 0 -1.527718 0.685052 -0.236572 13 1 0 -1.416872 -1.234363 -1.141658 14 1 0 -2.036098 -1.217036 0.559791 15 1 0 -2.041475 1.223488 0.537545 16 1 0 -1.413638 1.211706 -1.161850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4393794 3.6337661 2.3607304 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 227.6346383313 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= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000061 0.000961 -0.004317 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724156. 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) = -231.603177352 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174416 -0.001094250 -0.001390306 2 6 -0.000592156 0.002269734 0.000996778 3 1 -0.000025730 0.000046477 -0.000146728 4 1 0.000188081 0.000067867 0.000012440 5 1 0.000258668 0.000006057 0.000288448 6 6 -0.000539928 -0.001875933 -0.000318019 7 6 0.000169237 0.000851650 -0.000232886 8 1 0.000329228 0.000094727 0.000256703 9 1 -0.000261941 -0.000082705 -0.000102088 10 1 0.000202727 -0.000085025 0.000336282 11 6 0.000086328 0.000348839 0.000218684 12 6 0.000748981 -0.000424514 0.000503136 13 1 -0.000376885 -0.000067192 -0.000289022 14 1 -0.000023891 -0.000198187 -0.000057084 15 1 -0.000056466 0.000014108 -0.000163075 16 1 -0.000280670 0.000128346 0.000086737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269734 RMS 0.000588059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404991 RMS 0.000275261 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07846 0.00534 0.01484 0.01731 0.02194 Eigenvalues --- 0.02429 0.02512 0.03403 0.04341 0.04363 Eigenvalues --- 0.04735 0.05120 0.06189 0.06713 0.07258 Eigenvalues --- 0.07567 0.07961 0.08259 0.08382 0.08836 Eigenvalues --- 0.09023 0.10048 0.11027 0.15438 0.15636 Eigenvalues --- 0.19768 0.20173 0.20661 0.34605 0.36321 Eigenvalues --- 0.36379 0.36415 0.36421 0.36484 0.36510 Eigenvalues --- 0.36548 0.36577 0.36671 0.36709 0.36716 Eigenvalues --- 0.38531 0.53719 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.60217 0.53851 -0.18544 0.17797 -0.16827 D21 D24 D3 D4 R1 1 0.15948 0.15653 -0.15130 -0.14858 -0.14564 RFO step: Lambda0=1.393098611D-08 Lambda=-6.43681466D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908479 RMS(Int)= 0.00004363 Iteration 2 RMS(Cart)= 0.00005422 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59215 -0.00140 0.00000 -0.00508 -0.00509 2.58706 R2 2.02983 0.00006 0.00000 0.00029 0.00029 2.03013 R3 2.02361 -0.00007 0.00000 -0.00031 -0.00031 2.02330 R4 4.17597 -0.00027 0.00000 0.00303 0.00302 4.17900 R5 2.03071 -0.00008 0.00000 -0.00039 -0.00039 2.03033 R6 2.63077 0.00128 0.00000 0.00399 0.00400 2.63476 R7 2.59095 -0.00039 0.00000 -0.00173 -0.00171 2.58924 R8 2.03070 -0.00004 0.00000 -0.00023 -0.00023 2.03047 R9 2.02984 0.00009 0.00000 0.00041 0.00041 2.03025 R10 2.02296 0.00021 0.00000 0.00095 0.00095 2.02390 R11 4.17132 0.00003 0.00000 -0.00063 -0.00062 4.17069 R12 2.60188 -0.00030 0.00000 -0.00174 -0.00174 2.60013 R13 2.02277 0.00022 0.00000 0.00100 0.00100 2.02377 R14 2.02902 0.00008 0.00000 0.00033 0.00033 2.02935 R15 2.02925 -0.00008 0.00000 -0.00042 -0.00042 2.02883 R16 2.02344 -0.00003 0.00000 -0.00016 -0.00016 2.02327 A1 2.09433 -0.00018 0.00000 -0.00104 -0.00103 2.09330 A2 2.10962 -0.00003 0.00000 -0.00098 -0.00098 2.10864 A3 1.76377 0.00069 0.00000 0.00924 0.00920 1.77297 A4 2.00133 0.00010 0.00000 0.00050 0.00049 2.00181 A5 1.80556 -0.00009 0.00000 -0.00098 -0.00097 1.80459 A6 1.50514 -0.00037 0.00000 -0.00532 -0.00531 1.49983 A7 2.07375 0.00020 0.00000 0.00075 0.00077 2.07452 A8 2.12072 -0.00033 0.00000 -0.00005 -0.00009 2.12063 A9 2.06499 0.00010 0.00000 -0.00061 -0.00059 2.06439 A10 2.12051 -0.00021 0.00000 -0.00122 -0.00124 2.11927 A11 2.06461 -0.00004 0.00000 -0.00006 -0.00007 2.06454 A12 2.07304 0.00027 0.00000 0.00320 0.00319 2.07623 A13 2.09290 -0.00004 0.00000 0.00174 0.00175 2.09465 A14 2.10846 0.00000 0.00000 -0.00074 -0.00074 2.10772 A15 1.77035 0.00046 0.00000 0.00335 0.00333 1.77369 A16 2.00164 -0.00003 0.00000 -0.00114 -0.00114 2.00050 A17 1.80970 -0.00027 0.00000 -0.00483 -0.00482 1.80488 A18 1.49926 -0.00007 0.00000 0.00133 0.00133 1.50060 A19 1.90752 -0.00031 0.00000 -0.00240 -0.00245 1.90507 A20 1.59387 0.00043 0.00000 0.00667 0.00668 1.60055 A21 1.59434 -0.00001 0.00000 -0.00446 -0.00442 1.58992 A22 2.09453 -0.00008 0.00000 -0.00093 -0.00092 2.09361 A23 2.08802 0.00012 0.00000 0.00248 0.00247 2.09049 A24 2.01127 -0.00008 0.00000 -0.00152 -0.00152 2.00975 A25 1.90220 0.00020 0.00000 0.00219 0.00213 1.90433 A26 1.58780 -0.00003 0.00000 -0.00155 -0.00154 1.58626 A27 1.60303 -0.00005 0.00000 -0.00318 -0.00315 1.59988 A28 2.09003 -0.00005 0.00000 0.00033 0.00034 2.09038 A29 2.09287 0.00008 0.00000 0.00213 0.00213 2.09500 A30 2.01230 -0.00010 0.00000 -0.00157 -0.00158 2.01072 D1 -0.09903 0.00000 0.00000 0.00771 0.00771 -0.09132 D2 -3.00435 0.00011 0.00000 0.00736 0.00737 -2.99699 D3 -2.80488 0.00028 0.00000 0.01163 0.01162 -2.79326 D4 0.57299 0.00039 0.00000 0.01129 0.01128 0.58427 D5 1.86857 0.00031 0.00000 0.01256 0.01257 1.88113 D6 -1.03675 0.00041 0.00000 0.01221 0.01222 -1.02453 D7 0.89835 0.00000 0.00000 -0.01758 -0.01761 0.88074 D8 3.02857 -0.00002 0.00000 -0.01736 -0.01738 3.01119 D9 -1.24140 -0.00012 0.00000 -0.01910 -0.01912 -1.26052 D10 3.07626 0.00006 0.00000 -0.01518 -0.01519 3.06107 D11 -1.07670 0.00005 0.00000 -0.01496 -0.01496 -1.09166 D12 0.93652 -0.00006 0.00000 -0.01670 -0.01670 0.91981 D13 -1.20893 0.00007 0.00000 -0.01594 -0.01595 -1.22487 D14 0.92130 0.00006 0.00000 -0.01572 -0.01572 0.90558 D15 2.93451 -0.00005 0.00000 -0.01747 -0.01746 2.91705 D16 0.00533 -0.00019 0.00000 -0.00629 -0.00628 -0.00095 D17 2.90543 -0.00006 0.00000 0.00329 0.00328 2.90871 D18 -2.90113 -0.00010 0.00000 -0.00681 -0.00680 -2.90793 D19 -0.00104 0.00004 0.00000 0.00277 0.00276 0.00172 D20 3.00189 -0.00010 0.00000 0.00031 0.00031 3.00220 D21 -0.58136 -0.00028 0.00000 -0.00032 -0.00031 -0.58168 D22 1.02513 -0.00008 0.00000 0.00312 0.00311 1.02825 D23 0.10293 -0.00019 0.00000 -0.00887 -0.00888 0.09406 D24 2.80286 -0.00037 0.00000 -0.00950 -0.00950 2.79336 D25 -1.87383 -0.00017 0.00000 -0.00606 -0.00607 -1.87990 D26 -0.87243 0.00000 0.00000 -0.01178 -0.01178 -0.88421 D27 1.26654 0.00001 0.00000 -0.01052 -0.01053 1.25602 D28 -3.00452 -0.00005 0.00000 -0.01197 -0.01198 -3.01650 D29 -3.05331 -0.00005 0.00000 -0.01316 -0.01316 -3.06647 D30 -0.91434 -0.00003 0.00000 -0.01191 -0.01191 -0.92625 D31 1.09779 -0.00009 0.00000 -0.01335 -0.01336 1.08443 D32 1.23279 0.00001 0.00000 -0.01215 -0.01215 1.22065 D33 -2.91142 0.00002 0.00000 -0.01090 -0.01089 -2.92232 D34 -0.89930 -0.00004 0.00000 -0.01234 -0.01235 -0.91165 D35 -0.01405 0.00016 0.00000 0.01568 0.01566 0.00161 D36 -1.80397 0.00009 0.00000 0.01600 0.01600 -1.78797 D37 1.79631 0.00027 0.00000 0.01422 0.01420 1.81052 D38 -1.81733 -0.00013 0.00000 0.00938 0.00938 -1.80796 D39 2.67593 -0.00021 0.00000 0.00971 0.00972 2.68565 D40 -0.00697 -0.00002 0.00000 0.00792 0.00792 0.00095 D41 1.78661 0.00000 0.00000 0.00971 0.00970 1.79630 D42 -0.00332 -0.00008 0.00000 0.01004 0.01004 0.00672 D43 -2.68622 0.00011 0.00000 0.00826 0.00824 -2.67797 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.031383 0.001800 NO RMS Displacement 0.009080 0.001200 NO Predicted change in Energy=-3.239154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285742 1.442145 0.519035 2 6 0 1.230459 0.818658 -0.251016 3 1 0 0.117699 2.497736 0.411332 4 1 0 -0.002990 1.037691 1.467410 5 1 0 1.732316 1.383628 -1.014748 6 6 0 1.359792 -0.569529 -0.263633 7 6 0 0.546956 -1.369668 0.495597 8 1 0 1.957422 -1.018282 -1.035620 9 1 0 0.577855 -2.436686 0.374031 10 1 0 0.189704 -1.039465 1.449738 11 6 0 -1.451202 -0.825177 -0.267228 12 6 0 -1.581182 0.544547 -0.255130 13 1 0 -1.273361 -1.337302 -1.190807 14 1 0 -1.925497 -1.412658 0.496412 15 1 0 -2.150959 1.019100 0.521270 16 1 0 -1.505486 1.098123 -1.168454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369015 0.000000 3 H 1.074296 2.120434 0.000000 4 H 1.070685 2.126584 1.805990 0.000000 5 H 2.109144 1.074402 2.425269 3.048290 0.000000 6 C 2.411012 1.394255 3.377349 2.727057 2.125505 7 C 2.824017 2.411095 3.892066 2.653721 3.356615 8 H 3.356362 2.125659 4.223817 3.786212 2.412526 9 H 3.892516 3.378437 4.955972 3.688380 4.225670 10 H 2.652134 2.725501 3.687175 2.086149 3.784802 11 C 2.962420 3.145435 3.736796 2.928577 3.946187 12 C 2.211429 2.824974 2.673072 2.387682 3.501478 13 H 3.616585 3.435183 4.382855 3.784251 4.058147 14 H 3.611092 3.936683 4.412830 3.262373 4.845866 15 H 2.473153 3.474275 2.710214 2.347189 4.191904 16 H 2.484848 2.899170 2.662587 3.034621 3.253998 6 7 8 9 10 6 C 0.000000 7 C 1.370166 0.000000 8 H 1.074479 2.111282 0.000000 9 H 2.122337 1.074365 2.429442 0.000000 10 H 2.127343 1.071004 3.049964 1.805557 0.000000 11 C 2.822598 2.207037 3.499490 2.669316 2.384631 12 C 3.144927 2.959187 3.946305 3.734305 2.924330 13 H 2.895276 2.481645 3.250202 2.661647 3.033438 14 H 3.475868 2.472827 4.192817 2.707468 2.349932 15 H 3.932580 3.603556 4.842894 4.405741 3.252452 16 H 3.436507 3.615464 4.060609 4.383428 3.781254 11 12 13 14 15 11 C 0.000000 12 C 1.375931 0.000000 13 H 1.070934 2.124054 0.000000 14 H 1.073888 2.124622 1.810433 0.000000 15 H 2.124322 1.073611 3.042042 2.442314 0.000000 16 H 2.124673 1.070671 2.446564 3.041744 1.810537 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 0.437131 1.410394 0.493413 2 6 0 1.297847 0.689879 -0.290313 3 1 0 0.371828 2.476485 0.378095 4 1 0 0.131480 1.044606 1.452132 5 1 0 1.835587 1.195849 -1.070805 6 6 0 1.289033 -0.704349 -0.290873 7 6 0 0.418574 -1.413562 0.494413 8 1 0 1.821677 -1.216636 -1.070845 9 1 0 0.341096 -2.479388 0.383640 10 1 0 0.117493 -1.041496 1.452519 11 6 0 -1.532817 -0.680348 -0.230489 12 6 0 -1.526482 0.695568 -0.230235 13 1 0 -1.427507 -1.215406 -1.152184 14 1 0 -2.045363 -1.211449 0.549552 15 1 0 -2.028767 1.230805 0.553265 16 1 0 -1.417234 1.231137 -1.150869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471011 3.6252449 2.3554371 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 227.5896863120 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000167 0.000228 0.004114 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724156. 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) = -231.603204668 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504791 0.000453262 0.000466789 2 6 0.000427742 -0.000175708 -0.000759275 3 1 -0.000000856 0.000007223 0.000125368 4 1 -0.000178698 0.000003609 0.000042226 5 1 0.000103641 -0.000043491 -0.000092205 6 6 0.000135624 -0.000314929 0.000239190 7 6 0.000151679 0.000020213 0.000222383 8 1 -0.000049830 -0.000023607 0.000014186 9 1 0.000022744 0.000071199 -0.000097688 10 1 0.000018887 -0.000083827 -0.000121080 11 6 -0.000048158 0.000043713 -0.000255391 12 6 0.000261914 -0.000097012 0.000293505 13 1 -0.000195089 0.000059871 0.000039610 14 1 0.000125967 0.000087906 0.000012208 15 1 -0.000255024 0.000001495 -0.000060224 16 1 -0.000015752 -0.000009917 -0.000069602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759275 RMS 0.000214166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004223 RMS 0.000129408 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07859 0.00462 0.01475 0.01685 0.02189 Eigenvalues --- 0.02361 0.02516 0.03429 0.04327 0.04398 Eigenvalues --- 0.04725 0.05124 0.06124 0.06717 0.07190 Eigenvalues --- 0.07597 0.07903 0.08272 0.08398 0.08826 Eigenvalues --- 0.09006 0.10084 0.11028 0.15469 0.15633 Eigenvalues --- 0.19754 0.20198 0.20603 0.34611 0.36323 Eigenvalues --- 0.36380 0.36420 0.36483 0.36500 0.36546 Eigenvalues --- 0.36554 0.36577 0.36671 0.36709 0.36720 Eigenvalues --- 0.38716 0.53731 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.59954 0.54004 -0.18484 0.17888 -0.16904 D21 D24 D3 D4 R1 1 0.15902 0.15832 -0.15368 -0.15208 -0.14079 RFO step: Lambda0=2.161865673D-09 Lambda=-7.94398162D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137553 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58706 0.00100 0.00000 0.00279 0.00279 2.58985 R2 2.03013 -0.00001 0.00000 0.00000 0.00000 2.03013 R3 2.02330 0.00008 0.00000 0.00025 0.00025 2.02355 R4 4.17900 -0.00002 0.00000 -0.00242 -0.00242 4.17657 R5 2.03033 0.00009 0.00000 0.00025 0.00025 2.03057 R6 2.63476 0.00023 0.00000 0.00038 0.00038 2.63514 R7 2.58924 -0.00011 0.00000 -0.00048 -0.00048 2.58876 R8 2.03047 -0.00003 0.00000 -0.00008 -0.00008 2.03039 R9 2.03025 -0.00006 0.00000 -0.00017 -0.00017 2.03009 R10 2.02390 -0.00014 0.00000 -0.00038 -0.00038 2.02353 R11 4.17069 0.00018 0.00000 0.00388 0.00388 4.17457 R12 2.60013 -0.00007 0.00000 -0.00028 -0.00028 2.59985 R13 2.02377 -0.00010 0.00000 -0.00025 -0.00025 2.02352 R14 2.02935 -0.00010 0.00000 -0.00026 -0.00026 2.02909 R15 2.02883 0.00009 0.00000 0.00028 0.00028 2.02911 R16 2.02327 0.00005 0.00000 0.00017 0.00017 2.02345 A1 2.09330 0.00007 0.00000 0.00027 0.00027 2.09356 A2 2.10864 0.00003 0.00000 0.00062 0.00062 2.10926 A3 1.77297 -0.00008 0.00000 0.00008 0.00008 1.77306 A4 2.00181 -0.00006 0.00000 -0.00076 -0.00076 2.00105 A5 1.80459 0.00005 0.00000 0.00037 0.00037 1.80496 A6 1.49983 -0.00005 0.00000 -0.00082 -0.00082 1.49902 A7 2.07452 0.00018 0.00000 0.00076 0.00076 2.07528 A8 2.12063 -0.00014 0.00000 0.00004 0.00004 2.12067 A9 2.06439 -0.00003 0.00000 -0.00044 -0.00044 2.06395 A10 2.11927 0.00008 0.00000 0.00048 0.00048 2.11975 A11 2.06454 -0.00002 0.00000 -0.00015 -0.00015 2.06439 A12 2.07623 -0.00008 0.00000 -0.00071 -0.00071 2.07552 A13 2.09465 -0.00010 0.00000 -0.00062 -0.00062 2.09403 A14 2.10772 0.00009 0.00000 0.00079 0.00079 2.10851 A15 1.77369 0.00000 0.00000 -0.00058 -0.00058 1.77311 A16 2.00050 0.00002 0.00000 0.00042 0.00042 2.00092 A17 1.80488 0.00005 0.00000 0.00001 0.00001 1.80489 A18 1.50060 -0.00006 0.00000 -0.00068 -0.00068 1.49992 A19 1.90507 0.00011 0.00000 -0.00003 -0.00003 1.90503 A20 1.60055 0.00001 0.00000 0.00159 0.00159 1.60215 A21 1.58992 -0.00006 0.00000 -0.00132 -0.00132 1.58860 A22 2.09361 -0.00001 0.00000 0.00018 0.00018 2.09379 A23 2.09049 -0.00005 0.00000 -0.00050 -0.00050 2.08999 A24 2.00975 0.00002 0.00000 0.00023 0.00023 2.00998 A25 1.90433 0.00004 0.00000 0.00068 0.00068 1.90501 A26 1.58626 0.00005 0.00000 0.00229 0.00229 1.58855 A27 1.59988 0.00005 0.00000 0.00046 0.00046 1.60034 A28 2.09038 0.00001 0.00000 -0.00023 -0.00024 2.09014 A29 2.09500 -0.00007 0.00000 -0.00078 -0.00078 2.09422 A30 2.01072 0.00001 0.00000 -0.00049 -0.00050 2.01023 D1 -0.09132 -0.00002 0.00000 -0.00031 -0.00031 -0.09163 D2 -2.99699 -0.00005 0.00000 -0.00201 -0.00201 -2.99899 D3 -2.79326 -0.00008 0.00000 -0.00044 -0.00044 -2.79370 D4 0.58427 -0.00011 0.00000 -0.00214 -0.00214 0.58213 D5 1.88113 0.00002 0.00000 0.00033 0.00034 1.88147 D6 -1.02453 0.00000 0.00000 -0.00137 -0.00136 -1.02589 D7 0.88074 -0.00007 0.00000 -0.00196 -0.00196 0.87878 D8 3.01119 -0.00003 0.00000 -0.00110 -0.00110 3.01009 D9 -1.26052 -0.00002 0.00000 -0.00149 -0.00149 -1.26201 D10 3.06107 0.00000 0.00000 -0.00148 -0.00148 3.05959 D11 -1.09166 0.00004 0.00000 -0.00062 -0.00062 -1.09228 D12 0.91981 0.00004 0.00000 -0.00100 -0.00100 0.91881 D13 -1.22487 -0.00008 0.00000 -0.00244 -0.00244 -1.22731 D14 0.90558 -0.00004 0.00000 -0.00158 -0.00158 0.90400 D15 2.91705 -0.00003 0.00000 -0.00196 -0.00196 2.91509 D16 -0.00095 0.00005 0.00000 0.00212 0.00212 0.00117 D17 2.90871 -0.00002 0.00000 0.00020 0.00020 2.90891 D18 -2.90793 -0.00001 0.00000 0.00028 0.00028 -2.90766 D19 0.00172 -0.00008 0.00000 -0.00165 -0.00165 0.00008 D20 3.00220 -0.00009 0.00000 -0.00281 -0.00281 2.99939 D21 -0.58168 -0.00006 0.00000 -0.00115 -0.00115 -0.58283 D22 1.02825 -0.00010 0.00000 -0.00213 -0.00213 1.02612 D23 0.09406 -0.00003 0.00000 -0.00095 -0.00095 0.09311 D24 2.79336 0.00001 0.00000 0.00071 0.00071 2.79407 D25 -1.87990 -0.00004 0.00000 -0.00027 -0.00027 -1.88016 D26 -0.88421 -0.00010 0.00000 -0.00129 -0.00129 -0.88549 D27 1.25602 -0.00007 0.00000 -0.00041 -0.00041 1.25561 D28 -3.01650 -0.00005 0.00000 -0.00018 -0.00018 -3.01667 D29 -3.06647 -0.00001 0.00000 -0.00036 -0.00036 -3.06682 D30 -0.92625 0.00002 0.00000 0.00052 0.00052 -0.92572 D31 1.08443 0.00004 0.00000 0.00075 0.00075 1.08518 D32 1.22065 -0.00002 0.00000 -0.00064 -0.00064 1.22001 D33 -2.92232 0.00001 0.00000 0.00024 0.00024 -2.92208 D34 -0.91165 0.00003 0.00000 0.00047 0.00047 -0.91117 D35 0.00161 -0.00001 0.00000 0.00185 0.00185 0.00346 D36 -1.78797 -0.00010 0.00000 -0.00134 -0.00134 -1.78931 D37 1.81052 0.00004 0.00000 0.00250 0.00250 1.81302 D38 -1.80796 -0.00010 0.00000 -0.00022 -0.00022 -1.80818 D39 2.68565 -0.00019 0.00000 -0.00341 -0.00341 2.68224 D40 0.00095 -0.00005 0.00000 0.00043 0.00043 0.00139 D41 1.79630 -0.00003 0.00000 -0.00006 -0.00006 1.79624 D42 0.00672 -0.00012 0.00000 -0.00326 -0.00326 0.00347 D43 -2.67797 0.00002 0.00000 0.00059 0.00059 -2.67738 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.003533 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-3.970140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284983 1.442717 0.518654 2 6 0 1.230570 0.818066 -0.252011 3 1 0 0.117120 2.498337 0.410919 4 1 0 -0.004528 1.038946 1.467231 5 1 0 1.732985 1.382035 -1.016300 6 6 0 1.361034 -0.570234 -0.262564 7 6 0 0.548315 -1.370365 0.496341 8 1 0 1.958549 -1.019540 -1.034261 9 1 0 0.579201 -2.437164 0.373649 10 1 0 0.189982 -1.040785 1.450070 11 6 0 -1.451139 -0.824336 -0.267932 12 6 0 -1.581104 0.545222 -0.253984 13 1 0 -1.274520 -1.335433 -1.192164 14 1 0 -1.924683 -1.412245 0.495651 15 1 0 -2.152621 1.018420 0.522168 16 1 0 -1.506876 1.099220 -1.167278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370492 0.000000 3 H 1.074299 2.121923 0.000000 4 H 1.070816 2.128391 1.805661 0.000000 5 H 2.111036 1.074532 2.427778 3.050342 0.000000 6 C 2.412501 1.394456 3.378910 2.728811 2.125516 7 C 2.825469 2.411375 3.893595 2.655757 3.356669 8 H 3.357838 2.125715 4.225502 3.787941 2.412211 9 H 3.893722 3.378203 4.957225 3.690529 4.224861 10 H 2.654118 2.726761 3.689245 2.088878 3.786013 11 C 2.961819 3.144726 3.736367 2.928361 3.945475 12 C 2.210147 2.824882 2.672213 2.385778 3.502081 13 H 3.616223 3.434664 4.382275 3.784566 4.057172 14 H 3.610258 3.935594 4.412345 3.261794 4.844845 15 H 2.474259 3.476417 2.711873 2.346885 4.194882 16 H 2.484173 2.900063 2.661879 3.033368 3.255683 6 7 8 9 10 6 C 0.000000 7 C 1.369912 0.000000 8 H 1.074438 2.110588 0.000000 9 H 2.121664 1.074275 2.427853 0.000000 10 H 2.127415 1.070805 3.049619 1.805560 0.000000 11 C 2.823635 2.209090 3.500191 2.671164 2.385720 12 C 3.146505 2.960893 3.947969 3.735702 2.925058 13 H 2.897556 2.484954 3.252301 2.664932 3.035290 14 H 3.475602 2.473352 4.192176 2.708279 2.349619 15 H 3.935149 3.605831 4.845356 4.407490 3.254093 16 H 3.439548 3.618050 4.063989 4.385451 3.782784 11 12 13 14 15 11 C 0.000000 12 C 1.375782 0.000000 13 H 1.070803 2.123921 0.000000 14 H 1.073750 2.124070 1.810340 0.000000 15 H 2.124167 1.073760 3.041483 2.441473 0.000000 16 H 2.124146 1.070761 2.445842 3.040946 1.810454 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 0.427485 1.413590 0.493297 2 6 0 1.293421 0.697291 -0.291124 3 1 0 0.355837 2.479296 0.378167 4 1 0 0.123288 1.046481 1.452120 5 1 0 1.828569 1.205666 -1.072015 6 6 0 1.294321 -0.697165 -0.289945 7 6 0 0.428266 -1.411878 0.494779 8 1 0 1.830011 -1.206544 -1.069679 9 1 0 0.357319 -2.477926 0.382642 10 1 0 0.123678 -1.042397 1.452554 11 6 0 -1.528699 -0.688853 -0.231583 12 6 0 -1.530762 0.686926 -0.229182 13 1 0 -1.421159 -1.221922 -1.154021 14 1 0 -2.037342 -1.223752 0.548227 15 1 0 -2.038257 1.217714 0.554191 16 1 0 -1.426137 1.223911 -1.149633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447251 3.6239441 2.3542841 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 227.5440210932 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000051 0.000038 -0.003056 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603207709 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269199 -0.000291301 -0.000314149 2 6 -0.000175585 0.000274092 0.000249012 3 1 0.000029779 -0.000006514 0.000009013 4 1 0.000051471 -0.000036030 -0.000029417 5 1 -0.000034931 0.000005978 0.000038201 6 6 -0.000086464 0.000135799 -0.000053258 7 6 -0.000080502 -0.000077847 0.000148635 8 1 0.000019603 0.000012040 -0.000018771 9 1 0.000023985 -0.000011367 -0.000014144 10 1 -0.000026658 -0.000007951 -0.000010900 11 6 -0.000050547 -0.000081167 -0.000009496 12 6 0.000089465 0.000114314 0.000023434 13 1 -0.000020614 -0.000007836 -0.000001895 14 1 0.000052301 -0.000020095 0.000038813 15 1 -0.000055006 -0.000007376 -0.000039033 16 1 -0.000005497 0.000005262 -0.000016047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314149 RMS 0.000106016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510291 RMS 0.000064157 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07866 0.00311 0.01230 0.01502 0.02189 Eigenvalues --- 0.02309 0.02371 0.03057 0.04277 0.04337 Eigenvalues --- 0.04755 0.04989 0.06105 0.06719 0.07187 Eigenvalues --- 0.07589 0.07921 0.08292 0.08440 0.08898 Eigenvalues --- 0.08987 0.10065 0.11015 0.15508 0.15645 Eigenvalues --- 0.19761 0.20334 0.20585 0.34729 0.36321 Eigenvalues --- 0.36379 0.36420 0.36483 0.36504 0.36548 Eigenvalues --- 0.36575 0.36670 0.36706 0.36713 0.38067 Eigenvalues --- 0.40352 0.53796 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 -0.60616 -0.53426 0.18354 -0.17521 0.16704 D24 D21 D4 D3 R1 1 -0.16006 -0.15759 0.15428 0.15208 0.14544 RFO step: Lambda0=4.347421104D-09 Lambda=-1.57897016D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067682 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58985 -0.00051 0.00000 -0.00163 -0.00163 2.58823 R2 2.03013 -0.00001 0.00000 -0.00003 -0.00003 2.03010 R3 2.02355 -0.00003 0.00000 -0.00006 -0.00006 2.02348 R4 4.17657 0.00002 0.00000 -0.00225 -0.00225 4.17433 R5 2.03057 -0.00004 0.00000 -0.00013 -0.00013 2.03044 R6 2.63514 -0.00004 0.00000 -0.00023 -0.00023 2.63491 R7 2.58876 0.00012 0.00000 0.00050 0.00050 2.58926 R8 2.03039 0.00002 0.00000 0.00007 0.00007 2.03046 R9 2.03009 0.00001 0.00000 0.00003 0.00003 2.03012 R10 2.02353 0.00000 0.00000 -0.00003 -0.00003 2.02350 R11 4.17457 -0.00004 0.00000 0.00187 0.00187 4.17645 R12 2.59985 0.00008 0.00000 0.00045 0.00045 2.60030 R13 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02352 R14 2.02909 0.00002 0.00000 0.00004 0.00004 2.02914 R15 2.02911 0.00000 0.00000 0.00003 0.00003 2.02914 R16 2.02345 0.00002 0.00000 0.00009 0.00009 2.02354 A1 2.09356 -0.00005 0.00000 -0.00042 -0.00042 2.09314 A2 2.10926 -0.00001 0.00000 -0.00025 -0.00025 2.10900 A3 1.77306 0.00010 0.00000 0.00080 0.00080 1.77386 A4 2.00105 0.00003 0.00000 0.00007 0.00007 2.00112 A5 1.80496 -0.00002 0.00000 0.00041 0.00041 1.80538 A6 1.49902 -0.00002 0.00000 0.00023 0.00023 1.49925 A7 2.07528 -0.00001 0.00000 0.00001 0.00001 2.07529 A8 2.12067 -0.00004 0.00000 -0.00045 -0.00045 2.12022 A9 2.06395 0.00005 0.00000 0.00053 0.00053 2.06448 A10 2.11975 0.00004 0.00000 0.00050 0.00050 2.12025 A11 2.06439 -0.00004 0.00000 -0.00041 -0.00041 2.06399 A12 2.07552 0.00000 0.00000 -0.00015 -0.00015 2.07537 A13 2.09403 0.00001 0.00000 -0.00018 -0.00018 2.09385 A14 2.10851 -0.00001 0.00000 0.00041 0.00041 2.10892 A15 1.77311 -0.00003 0.00000 -0.00067 -0.00067 1.77244 A16 2.00092 0.00000 0.00000 0.00026 0.00026 2.00118 A17 1.80489 0.00001 0.00000 0.00007 0.00007 1.80497 A18 1.49992 0.00001 0.00000 -0.00048 -0.00048 1.49944 A19 1.90503 -0.00005 0.00000 -0.00071 -0.00071 1.90432 A20 1.60215 0.00007 0.00000 0.00068 0.00068 1.60283 A21 1.58860 -0.00004 0.00000 -0.00123 -0.00123 1.58737 A22 2.09379 -0.00003 0.00000 0.00035 0.00035 2.09414 A23 2.08999 0.00005 0.00000 0.00005 0.00005 2.09004 A24 2.00998 -0.00001 0.00000 0.00017 0.00017 2.01015 A25 1.90501 -0.00003 0.00000 0.00045 0.00045 1.90546 A26 1.58855 0.00007 0.00000 0.00151 0.00151 1.59006 A27 1.60034 -0.00002 0.00000 0.00055 0.00055 1.60089 A28 2.09014 -0.00004 0.00000 -0.00059 -0.00059 2.08954 A29 2.09422 0.00003 0.00000 -0.00001 -0.00001 2.09421 A30 2.01023 0.00000 0.00000 -0.00052 -0.00052 2.00971 D1 -0.09163 -0.00003 0.00000 -0.00099 -0.00099 -0.09263 D2 -2.99899 -0.00003 0.00000 -0.00153 -0.00153 -3.00052 D3 -2.79370 0.00003 0.00000 0.00060 0.00060 -2.79310 D4 0.58213 0.00003 0.00000 0.00007 0.00007 0.58219 D5 1.88147 0.00000 0.00000 -0.00010 -0.00010 1.88136 D6 -1.02589 -0.00001 0.00000 -0.00064 -0.00064 -1.02653 D7 0.87878 0.00004 0.00000 -0.00055 -0.00055 0.87823 D8 3.01009 0.00002 0.00000 -0.00045 -0.00045 3.00964 D9 -1.26201 0.00002 0.00000 -0.00088 -0.00088 -1.26289 D10 3.05959 0.00002 0.00000 -0.00049 -0.00049 3.05910 D11 -1.09228 0.00001 0.00000 -0.00040 -0.00040 -1.09267 D12 0.91881 0.00000 0.00000 -0.00083 -0.00083 0.91798 D13 -1.22731 0.00005 0.00000 -0.00036 -0.00036 -1.22767 D14 0.90400 0.00003 0.00000 -0.00026 -0.00026 0.90374 D15 2.91509 0.00003 0.00000 -0.00070 -0.00070 2.91439 D16 0.00117 -0.00002 0.00000 0.00043 0.00043 0.00161 D17 2.90891 0.00001 0.00000 0.00014 0.00014 2.90904 D18 -2.90766 -0.00001 0.00000 -0.00003 -0.00003 -2.90768 D19 0.00008 0.00002 0.00000 -0.00033 -0.00033 -0.00025 D20 2.99939 0.00003 0.00000 -0.00090 -0.00090 2.99849 D21 -0.58283 0.00004 0.00000 0.00045 0.00046 -0.58238 D22 1.02612 0.00004 0.00000 -0.00043 -0.00043 1.02569 D23 0.09311 0.00000 0.00000 -0.00057 -0.00057 0.09254 D24 2.79407 0.00002 0.00000 0.00079 0.00079 2.79486 D25 -1.88016 0.00001 0.00000 -0.00010 -0.00010 -1.88026 D26 -0.88549 0.00004 0.00000 -0.00055 -0.00055 -0.88604 D27 1.25561 0.00002 0.00000 -0.00006 -0.00006 1.25555 D28 -3.01667 0.00002 0.00000 0.00008 0.00008 -3.01659 D29 -3.06682 0.00003 0.00000 -0.00009 -0.00009 -3.06691 D30 -0.92572 0.00002 0.00000 0.00040 0.00040 -0.92532 D31 1.08518 0.00001 0.00000 0.00054 0.00054 1.08572 D32 1.22001 0.00003 0.00000 -0.00025 -0.00025 1.21976 D33 -2.92208 0.00002 0.00000 0.00024 0.00024 -2.92183 D34 -0.91117 0.00001 0.00000 0.00039 0.00039 -0.91079 D35 0.00346 0.00007 0.00000 0.00131 0.00131 0.00477 D36 -1.78931 0.00002 0.00000 -0.00059 -0.00059 -1.78990 D37 1.81302 0.00005 0.00000 0.00229 0.00229 1.81532 D38 -1.80818 0.00004 0.00000 0.00076 0.00076 -1.80742 D39 2.68224 -0.00001 0.00000 -0.00113 -0.00113 2.68110 D40 0.00139 0.00001 0.00000 0.00175 0.00174 0.00313 D41 1.79624 0.00000 0.00000 -0.00068 -0.00068 1.79556 D42 0.00347 -0.00005 0.00000 -0.00258 -0.00258 0.00089 D43 -2.67738 -0.00002 0.00000 0.00030 0.00030 -2.67708 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-7.872436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285011 1.442147 0.517786 2 6 0 1.230271 0.818187 -0.252308 3 1 0 0.117780 2.497881 0.410357 4 1 0 -0.003873 1.038392 1.466522 5 1 0 1.732545 1.382264 -1.016511 6 6 0 1.361110 -0.569963 -0.261946 7 6 0 0.548551 -1.370549 0.497127 8 1 0 1.958858 -1.019229 -1.033536 9 1 0 0.579707 -2.437314 0.374046 10 1 0 0.189194 -1.041134 1.450509 11 6 0 -1.451388 -0.824186 -0.268504 12 6 0 -1.580673 0.545664 -0.253599 13 1 0 -1.274967 -1.335051 -1.192898 14 1 0 -1.924169 -1.412351 0.495388 15 1 0 -2.153001 1.017971 0.522521 16 1 0 -1.507692 1.100131 -1.166765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369631 0.000000 3 H 1.074281 2.120880 0.000000 4 H 1.070782 2.127435 1.805656 0.000000 5 H 2.110215 1.074462 2.426525 3.049402 0.000000 6 C 2.411340 1.394336 3.377799 2.727194 2.125681 7 C 2.825091 2.411838 3.893307 2.654787 3.357219 8 H 3.356596 2.125383 4.224270 3.786345 2.412193 9 H 3.893293 3.378438 4.956898 3.689797 4.225146 10 H 2.654400 2.727728 3.689396 2.088530 3.786948 11 C 2.961352 3.144670 3.736211 2.928278 3.945297 12 C 2.208958 2.824124 2.671465 2.384931 3.501335 13 H 3.615633 3.434729 4.381956 3.784366 4.057098 14 H 3.609590 3.935078 4.412107 3.261407 4.844302 15 H 2.474642 3.476608 2.712777 2.347404 4.195092 16 H 2.483641 2.900373 2.661423 3.033065 3.255966 6 7 8 9 10 6 C 0.000000 7 C 1.370176 0.000000 8 H 1.074473 2.110763 0.000000 9 H 2.121810 1.074294 2.427820 0.000000 10 H 2.127884 1.070789 3.050028 1.805711 0.000000 11 C 2.823972 2.210082 3.500442 2.672152 2.386123 12 C 3.146233 2.961260 3.947844 3.736220 2.924781 13 H 2.898437 2.486497 3.253117 2.666480 3.036076 14 H 3.475087 2.473074 4.191664 2.708259 2.348694 15 H 3.935212 3.606113 4.845500 4.407803 3.253759 16 H 3.440631 3.619521 4.065268 4.386895 3.783459 11 12 13 14 15 11 C 0.000000 12 C 1.376019 0.000000 13 H 1.070799 2.124342 0.000000 14 H 1.073773 2.124334 1.810455 0.000000 15 H 2.124035 1.073776 3.041433 2.441221 0.000000 16 H 2.124392 1.070809 2.446417 3.041179 1.810210 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 0.426699 1.412956 0.493147 2 6 0 1.292680 0.698286 -0.291207 3 1 0 0.355094 2.478742 0.378899 4 1 0 0.123457 1.045114 1.451954 5 1 0 1.827317 1.207503 -1.071802 6 6 0 1.294756 -0.696048 -0.289885 7 6 0 0.429318 -1.412133 0.494729 8 1 0 1.830862 -1.204686 -1.069866 9 1 0 0.359207 -2.478154 0.381622 10 1 0 0.123608 -1.043416 1.452423 11 6 0 -1.528622 -0.689423 -0.232334 12 6 0 -1.530718 0.686588 -0.228242 13 1 0 -1.421089 -1.221681 -1.155237 14 1 0 -2.036127 -1.225351 0.547544 15 1 0 -2.039293 1.215855 0.555481 16 1 0 -1.427705 1.224717 -1.148262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453727 3.6242617 2.3545132 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 227.5559728240 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 -0.000047 -0.000266 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603207580 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248009 0.000221653 0.000222487 2 6 0.000310542 -0.000115646 -0.000079695 3 1 -0.000071061 0.000009736 0.000029710 4 1 0.000011281 -0.000010968 0.000009624 5 1 0.000016608 -0.000034894 -0.000024678 6 6 -0.000116918 -0.000165695 -0.000072233 7 6 -0.000006919 0.000123379 -0.000140050 8 1 0.000008953 -0.000029936 0.000016250 9 1 0.000043244 0.000008022 0.000017419 10 1 0.000008092 0.000000590 -0.000002565 11 6 0.000062910 0.000096317 0.000120838 12 6 -0.000098502 -0.000098889 -0.000089048 13 1 0.000014732 0.000002992 0.000005749 14 1 -0.000002042 0.000003859 -0.000018423 15 1 0.000028165 0.000023511 0.000016312 16 1 0.000038925 -0.000034031 -0.000011699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310542 RMS 0.000094630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411454 RMS 0.000054856 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07922 -0.00179 0.01130 0.01493 0.02185 Eigenvalues --- 0.02336 0.02817 0.03110 0.04289 0.04412 Eigenvalues --- 0.04777 0.04903 0.06100 0.06719 0.07179 Eigenvalues --- 0.07598 0.07921 0.08291 0.08459 0.08882 Eigenvalues --- 0.08979 0.10057 0.11010 0.15565 0.15659 Eigenvalues --- 0.19738 0.20530 0.20587 0.34770 0.36320 Eigenvalues --- 0.36382 0.36421 0.36484 0.36509 0.36549 Eigenvalues --- 0.36574 0.36672 0.36710 0.36721 0.38445 Eigenvalues --- 0.42784 0.53829 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R12 D43 1 0.58022 0.55605 0.18424 -0.18265 -0.17202 D3 D21 D24 D4 R1 1 -0.15741 0.15554 0.15475 -0.15425 -0.14858 RFO step: Lambda0=1.796665449D-08 Lambda=-1.79109517D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07871820 RMS(Int)= 0.00423284 Iteration 2 RMS(Cart)= 0.00494357 RMS(Int)= 0.00149541 Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00149527 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58823 0.00041 0.00000 -0.03734 -0.03691 2.55132 R2 2.03010 0.00002 0.00000 -0.00312 -0.00312 2.02697 R3 2.02348 0.00001 0.00000 -0.00110 -0.00110 2.02239 R4 4.17433 0.00001 0.00000 0.10637 0.10552 4.27984 R5 2.03044 0.00001 0.00000 0.00114 0.00114 2.03157 R6 2.63491 0.00005 0.00000 -0.01761 -0.01649 2.61843 R7 2.58926 -0.00015 0.00000 0.03276 0.03352 2.62277 R8 2.03046 0.00001 0.00000 -0.00141 -0.00141 2.02905 R9 2.03012 -0.00001 0.00000 0.00112 0.00112 2.03124 R10 2.02350 0.00000 0.00000 0.00257 0.00257 2.02607 R11 4.17645 -0.00005 0.00000 -0.15729 -0.15716 4.01929 R12 2.60030 -0.00009 0.00000 0.01921 0.01812 2.61842 R13 2.02352 0.00000 0.00000 0.00061 0.00061 2.02413 R14 2.02914 -0.00001 0.00000 0.00278 0.00278 2.03192 R15 2.02914 0.00001 0.00000 -0.00319 -0.00319 2.02595 R16 2.02354 0.00000 0.00000 -0.00247 -0.00247 2.02107 A1 2.09314 0.00005 0.00000 0.00211 0.00188 2.09501 A2 2.10900 -0.00001 0.00000 0.00694 0.00566 2.11466 A3 1.77386 -0.00006 0.00000 -0.06338 -0.06601 1.70785 A4 2.00112 -0.00002 0.00000 0.01763 0.01716 2.01827 A5 1.80538 0.00000 0.00000 -0.00336 -0.00255 1.80282 A6 1.49925 0.00001 0.00000 0.00935 0.01004 1.50929 A7 2.07529 0.00005 0.00000 -0.01427 -0.01329 2.06200 A8 2.12022 -0.00001 0.00000 -0.00138 -0.00333 2.11689 A9 2.06448 -0.00004 0.00000 0.01821 0.01905 2.08353 A10 2.12025 -0.00002 0.00000 -0.00320 -0.00525 2.11500 A11 2.06399 0.00004 0.00000 -0.00867 -0.00823 2.05576 A12 2.07537 -0.00001 0.00000 0.00091 0.00115 2.07652 A13 2.09385 -0.00004 0.00000 0.00712 0.00737 2.10122 A14 2.10892 0.00002 0.00000 -0.02102 -0.02299 2.08593 A15 1.77244 0.00004 0.00000 0.03096 0.02955 1.80199 A16 2.00118 0.00001 0.00000 -0.01555 -0.01628 1.98491 A17 1.80497 0.00002 0.00000 -0.00210 -0.00179 1.80318 A18 1.49944 -0.00002 0.00000 0.03739 0.03840 1.53784 A19 1.90432 0.00007 0.00000 0.03641 0.03137 1.93569 A20 1.60283 -0.00007 0.00000 -0.02880 -0.02596 1.57687 A21 1.58737 0.00001 0.00000 0.09405 0.09517 1.68253 A22 2.09414 0.00001 0.00000 -0.02094 -0.02183 2.07231 A23 2.09004 -0.00002 0.00000 -0.00845 -0.01193 2.07811 A24 2.01015 0.00000 0.00000 -0.01619 -0.01732 1.99283 A25 1.90546 -0.00001 0.00000 -0.04413 -0.04910 1.85635 A26 1.59006 -0.00005 0.00000 -0.06389 -0.06081 1.52925 A27 1.60089 0.00003 0.00000 -0.02820 -0.02624 1.57465 A28 2.08954 0.00002 0.00000 0.02785 0.02443 2.11398 A29 2.09421 -0.00002 0.00000 0.00177 -0.00173 2.09248 A30 2.00971 0.00001 0.00000 0.03275 0.02918 2.03889 D1 -0.09263 0.00002 0.00000 0.01061 0.01087 -0.08176 D2 -3.00052 0.00006 0.00000 -0.00446 -0.00391 -3.00443 D3 -2.79310 -0.00002 0.00000 -0.06350 -0.06406 -2.85716 D4 0.58219 0.00002 0.00000 -0.07857 -0.07884 0.50335 D5 1.88136 0.00000 0.00000 -0.03782 -0.03702 1.84434 D6 -1.02653 0.00004 0.00000 -0.05289 -0.05180 -1.07833 D7 0.87823 -0.00001 0.00000 0.16343 0.16137 1.03960 D8 3.00964 -0.00001 0.00000 0.15603 0.15575 -3.11780 D9 -1.26289 0.00000 0.00000 0.18512 0.18425 -1.07865 D10 3.05910 0.00003 0.00000 0.13677 0.13579 -3.08830 D11 -1.09267 0.00002 0.00000 0.12937 0.13016 -0.96251 D12 0.91798 0.00003 0.00000 0.15845 0.15867 1.07664 D13 -1.22767 0.00001 0.00000 0.15696 0.15566 -1.07201 D14 0.90374 0.00001 0.00000 0.14956 0.15003 1.05377 D15 2.91439 0.00002 0.00000 0.17864 0.17854 3.09292 D16 0.00161 -0.00004 0.00000 0.04487 0.04514 0.04674 D17 2.90904 -0.00002 0.00000 -0.00859 -0.00833 2.90072 D18 -2.90768 0.00000 0.00000 0.03407 0.03440 -2.87328 D19 -0.00025 0.00001 0.00000 -0.01939 -0.01906 -0.01931 D20 2.99849 0.00004 0.00000 0.01125 0.01099 3.00948 D21 -0.58238 0.00000 0.00000 -0.06987 -0.06925 -0.65163 D22 1.02569 0.00000 0.00000 -0.01154 -0.01202 1.01367 D23 0.09254 0.00001 0.00000 0.06630 0.06631 0.15885 D24 2.79486 -0.00003 0.00000 -0.01482 -0.01394 2.78092 D25 -1.88026 -0.00002 0.00000 0.04351 0.04329 -1.83696 D26 -0.88604 -0.00003 0.00000 0.13288 0.13507 -0.75097 D27 1.25555 -0.00003 0.00000 0.10709 0.10758 1.36313 D28 -3.01659 -0.00002 0.00000 0.09399 0.09294 -2.92365 D29 -3.06691 -0.00001 0.00000 0.11242 0.11434 -2.95257 D30 -0.92532 -0.00001 0.00000 0.08664 0.08685 -0.83847 D31 1.08572 -0.00001 0.00000 0.07354 0.07221 1.15794 D32 1.21976 -0.00001 0.00000 0.11989 0.12208 1.34184 D33 -2.92183 -0.00001 0.00000 0.09411 0.09459 -2.82724 D34 -0.91079 -0.00001 0.00000 0.08101 0.07995 -0.83084 D35 0.00477 -0.00008 0.00000 -0.15477 -0.15465 -0.14989 D36 -1.78990 -0.00002 0.00000 -0.05912 -0.05781 -1.84771 D37 1.81532 -0.00005 0.00000 -0.21933 -0.22014 1.59518 D38 -1.80742 -0.00004 0.00000 -0.13285 -0.13186 -1.93928 D39 2.68110 0.00002 0.00000 -0.03720 -0.03502 2.64608 D40 0.00313 -0.00002 0.00000 -0.19740 -0.19734 -0.19421 D41 1.79556 -0.00003 0.00000 -0.01724 -0.01826 1.77730 D42 0.00089 0.00003 0.00000 0.07841 0.07858 0.07947 D43 -2.67708 0.00000 0.00000 -0.08179 -0.08375 -2.76082 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.294448 0.001800 NO RMS Displacement 0.079810 0.001200 NO Predicted change in Energy=-5.409103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304553 1.432433 0.575767 2 6 0 1.205001 0.843828 -0.240021 3 1 0 0.126345 2.487857 0.506093 4 1 0 0.005515 0.971969 1.494396 5 1 0 1.670512 1.445577 -0.999599 6 6 0 1.341259 -0.534294 -0.286235 7 6 0 0.519020 -1.363235 0.464151 8 1 0 1.899812 -0.955008 -1.101044 9 1 0 0.552417 -2.429081 0.329104 10 1 0 0.223710 -1.062325 1.449926 11 6 0 -1.433395 -0.845981 -0.202401 12 6 0 -1.566387 0.527812 -0.324535 13 1 0 -1.292720 -1.430548 -1.088853 14 1 0 -1.966187 -1.354809 0.580785 15 1 0 -2.130312 1.095538 0.388941 16 1 0 -1.351877 1.003128 -1.258288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350101 0.000000 3 H 1.072629 2.103097 0.000000 4 H 1.070201 2.112674 1.813632 0.000000 5 H 2.085137 1.075063 2.395393 3.035874 0.000000 6 C 2.384496 1.385612 3.352192 2.687692 2.130067 7 C 2.806103 2.416103 3.871287 2.603511 3.370152 8 H 3.325119 2.111855 4.193017 3.746720 2.413644 9 H 3.877315 3.385514 4.938536 3.636502 4.246006 10 H 2.644713 2.729885 3.674791 2.046445 3.792490 11 C 2.969374 3.133369 3.748230 2.873069 3.939671 12 C 2.264795 2.790627 2.719753 2.444721 3.431547 13 H 3.676806 3.483089 4.462230 3.759079 4.130473 14 H 3.595136 3.945144 4.376111 3.183738 4.854417 15 H 2.465151 3.403419 2.654200 2.408123 4.061629 16 H 2.508350 2.756785 2.739086 3.069324 3.065537 6 7 8 9 10 6 C 0.000000 7 C 1.387912 0.000000 8 H 1.073729 2.126751 0.000000 9 H 2.142693 1.074887 2.456357 0.000000 10 H 2.131194 1.072151 3.054224 1.797864 0.000000 11 C 2.793364 2.126916 3.453942 2.594639 2.350104 12 C 3.095794 2.923527 3.849189 3.695915 2.980217 13 H 2.895740 2.387207 3.227777 2.532232 2.980025 14 H 3.516272 2.487957 4.234896 2.749685 2.374153 15 H 3.894100 3.615270 4.760955 4.429848 3.365038 16 H 3.249851 3.473719 3.799013 4.233935 3.752731 11 12 13 14 15 11 C 0.000000 12 C 1.385609 0.000000 13 H 1.071123 2.119965 0.000000 14 H 1.075246 2.126901 1.801939 0.000000 15 H 2.145897 1.072087 3.044100 2.463319 0.000000 16 H 2.130903 1.069502 2.440285 3.052775 1.824243 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 0.695234 1.298838 0.540726 2 6 0 1.381645 0.480625 -0.285191 3 1 0 0.807311 2.362375 0.457893 4 1 0 0.306610 0.945387 1.473128 5 1 0 1.972787 0.926545 -1.064594 6 6 0 1.138952 -0.883303 -0.312030 7 6 0 0.142826 -1.451439 0.469798 8 1 0 1.541744 -1.447339 -1.132101 9 1 0 -0.116714 -2.487777 0.351372 10 1 0 -0.034608 -1.072345 1.456871 11 6 0 -1.613505 -0.431399 -0.161542 12 6 0 -1.373178 0.925858 -0.302990 13 1 0 -1.659032 -1.040727 -1.041287 14 1 0 -2.243664 -0.769431 0.641445 15 1 0 -1.744001 1.631887 0.413519 16 1 0 -1.062277 1.316344 -1.248873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4670587 3.6729659 2.3985000 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 228.4946317493 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996038 0.000714 -0.000460 0.088930 Ang= 10.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724211. 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) = -231.600365621 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0017 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 -0.019047218 0.008108776 0.007337372 2 6 0.013059539 -0.003929578 -0.007644311 3 1 -0.000479310 0.001129761 0.001614818 4 1 -0.000255668 0.001792125 0.000725760 5 1 0.002170397 -0.002270742 -0.000180895 6 6 -0.004810096 -0.013054604 -0.001023131 7 6 0.006744892 0.008451262 -0.000561755 8 1 0.001204000 -0.001824575 0.000804796 9 1 0.000715479 0.000774943 -0.001911414 10 1 -0.000036409 -0.000413095 0.000238717 11 6 -0.004949835 0.004147322 -0.006245745 12 6 0.012639693 -0.003224320 0.008802408 13 1 -0.000956073 -0.000012225 -0.000815758 14 1 0.002125282 0.000515329 0.001420412 15 1 -0.003481165 -0.000807474 -0.001865905 16 1 -0.004643509 0.000617097 -0.000695369 ------------------------------------------------------------------- Cartesian Forces: Max 0.019047218 RMS 0.005481601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021611130 RMS 0.003012184 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07907 0.00164 0.01454 0.01656 0.02199 Eigenvalues --- 0.02376 0.02860 0.03112 0.04225 0.04606 Eigenvalues --- 0.04880 0.05041 0.06176 0.06703 0.07204 Eigenvalues --- 0.07708 0.08032 0.08280 0.08383 0.08780 Eigenvalues --- 0.09017 0.09826 0.11036 0.15374 0.15706 Eigenvalues --- 0.19630 0.20156 0.20925 0.34709 0.36320 Eigenvalues --- 0.36383 0.36421 0.36485 0.36509 0.36549 Eigenvalues --- 0.36574 0.36673 0.36711 0.36726 0.38553 Eigenvalues --- 0.43492 0.53805 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R12 D43 1 0.59294 0.54666 0.18730 -0.18351 -0.16218 D21 D24 D3 D4 R1 1 0.15911 0.15618 -0.15251 -0.14926 -0.14504 RFO step: Lambda0=8.108817368D-05 Lambda=-4.64420828D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03740597 RMS(Int)= 0.00109444 Iteration 2 RMS(Cart)= 0.00100810 RMS(Int)= 0.00058960 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00058960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55132 0.02161 0.00000 0.04787 0.04804 2.59936 R2 2.02697 0.00109 0.00000 0.00318 0.00318 2.03016 R3 2.02239 -0.00008 0.00000 0.00018 0.00018 2.02256 R4 4.27984 -0.00306 0.00000 -0.08856 -0.08880 4.19104 R5 2.03157 -0.00020 0.00000 -0.00137 -0.00137 2.03021 R6 2.61843 0.00508 0.00000 0.01004 0.01028 2.62871 R7 2.62277 -0.00962 0.00000 -0.03363 -0.03354 2.58923 R8 2.02905 0.00073 0.00000 0.00251 0.00251 2.03157 R9 2.03124 -0.00051 0.00000 -0.00162 -0.00162 2.02962 R10 2.02607 0.00011 0.00000 -0.00185 -0.00185 2.02422 R11 4.01929 0.00274 0.00000 0.14766 0.14773 4.16702 R12 2.61842 -0.00412 0.00000 -0.01756 -0.01779 2.60064 R13 2.02413 0.00056 0.00000 -0.00024 -0.00024 2.02389 R14 2.03192 -0.00026 0.00000 -0.00186 -0.00186 2.03006 R15 2.02595 0.00016 0.00000 0.00227 0.00227 2.02823 R16 2.02107 -0.00005 0.00000 0.00154 0.00154 2.02261 A1 2.09501 0.00217 0.00000 0.00828 0.00783 2.10285 A2 2.11466 -0.00124 0.00000 -0.00995 -0.01042 2.10423 A3 1.70785 -0.00054 0.00000 0.03619 0.03579 1.74364 A4 2.01827 -0.00112 0.00000 -0.01465 -0.01486 2.00341 A5 1.80282 0.00110 0.00000 0.00576 0.00552 1.80834 A6 1.50929 -0.00034 0.00000 0.00035 0.00061 1.50990 A7 2.06200 0.00350 0.00000 0.01228 0.01240 2.07440 A8 2.11689 -0.00140 0.00000 0.00274 0.00244 2.11933 A9 2.08353 -0.00225 0.00000 -0.01784 -0.01773 2.06580 A10 2.11500 -0.00136 0.00000 0.00452 0.00396 2.11896 A11 2.05576 0.00181 0.00000 0.01083 0.01089 2.06664 A12 2.07652 -0.00040 0.00000 -0.00609 -0.00619 2.07033 A13 2.10122 -0.00338 0.00000 -0.01482 -0.01487 2.08635 A14 2.08593 0.00216 0.00000 0.02448 0.02350 2.10943 A15 1.80199 0.00303 0.00000 -0.02132 -0.02133 1.78066 A16 1.98491 0.00080 0.00000 0.01527 0.01500 1.99991 A17 1.80318 0.00019 0.00000 0.00772 0.00738 1.81056 A18 1.53784 -0.00210 0.00000 -0.03304 -0.03245 1.50539 A19 1.93569 0.00136 0.00000 -0.02147 -0.02208 1.91361 A20 1.57687 -0.00075 0.00000 0.00595 0.00664 1.58351 A21 1.68253 -0.00076 0.00000 -0.06094 -0.06119 1.62134 A22 2.07231 0.00098 0.00000 0.02104 0.02038 2.09270 A23 2.07811 -0.00128 0.00000 0.00529 0.00332 2.08142 A24 1.99283 0.00041 0.00000 0.01742 0.01656 2.00939 A25 1.85635 0.00082 0.00000 0.03492 0.03424 1.89060 A26 1.52925 -0.00029 0.00000 0.04085 0.04157 1.57082 A27 1.57465 0.00283 0.00000 0.03304 0.03317 1.60782 A28 2.11398 0.00063 0.00000 -0.01378 -0.01597 2.09800 A29 2.09248 -0.00106 0.00000 0.00014 -0.00218 2.09031 A30 2.03889 -0.00057 0.00000 -0.01904 -0.02144 2.01745 D1 -0.08176 -0.00071 0.00000 -0.02718 -0.02722 -0.10898 D2 -3.00443 0.00032 0.00000 -0.01031 -0.01034 -3.01477 D3 -2.85716 0.00015 0.00000 0.02788 0.02771 -2.82945 D4 0.50335 0.00117 0.00000 0.04475 0.04459 0.54794 D5 1.84434 0.00105 0.00000 0.00697 0.00724 1.85158 D6 -1.07833 0.00208 0.00000 0.02383 0.02412 -1.05421 D7 1.03960 -0.00271 0.00000 -0.06265 -0.06306 0.97654 D8 -3.11780 -0.00202 0.00000 -0.05942 -0.05946 3.10593 D9 -1.07865 -0.00271 0.00000 -0.08064 -0.08083 -1.15947 D10 -3.08830 -0.00022 0.00000 -0.03832 -0.03846 -3.12676 D11 -0.96251 0.00046 0.00000 -0.03509 -0.03485 -0.99736 D12 1.07664 -0.00023 0.00000 -0.05631 -0.05623 1.02042 D13 -1.07201 -0.00141 0.00000 -0.05305 -0.05337 -1.12538 D14 1.05377 -0.00072 0.00000 -0.04983 -0.04976 1.00401 D15 3.09292 -0.00141 0.00000 -0.07105 -0.07113 3.02179 D16 0.04674 -0.00123 0.00000 -0.04223 -0.04210 0.00465 D17 2.90072 -0.00106 0.00000 -0.00702 -0.00662 2.89409 D18 -2.87328 -0.00090 0.00000 -0.02889 -0.02899 -2.90227 D19 -0.01931 -0.00073 0.00000 0.00631 0.00649 -0.01282 D20 3.00948 -0.00047 0.00000 -0.00994 -0.00983 2.99966 D21 -0.65163 -0.00114 0.00000 0.04864 0.04898 -0.60265 D22 1.01367 -0.00121 0.00000 0.00398 0.00392 1.01759 D23 0.15885 -0.00100 0.00000 -0.04830 -0.04813 0.11073 D24 2.78092 -0.00166 0.00000 0.01028 0.01068 2.79160 D25 -1.83696 -0.00174 0.00000 -0.03437 -0.03437 -1.87134 D26 -0.75097 -0.00319 0.00000 -0.05201 -0.05132 -0.80229 D27 1.36313 -0.00213 0.00000 -0.03136 -0.03140 1.33173 D28 -2.92365 -0.00186 0.00000 -0.01656 -0.01707 -2.94072 D29 -2.95257 -0.00088 0.00000 -0.02898 -0.02822 -2.98080 D30 -0.83847 0.00018 0.00000 -0.00833 -0.00831 -0.84678 D31 1.15794 0.00045 0.00000 0.00647 0.00602 1.16396 D32 1.34184 -0.00120 0.00000 -0.03717 -0.03624 1.30561 D33 -2.82724 -0.00014 0.00000 -0.01652 -0.01632 -2.84356 D34 -0.83084 0.00013 0.00000 -0.00172 -0.00199 -0.83282 D35 -0.14989 -0.00173 0.00000 0.05135 0.05131 -0.09857 D36 -1.84771 -0.00214 0.00000 -0.01617 -0.01569 -1.86341 D37 1.59518 0.00183 0.00000 0.11392 0.11357 1.70874 D38 -1.93928 -0.00217 0.00000 0.04699 0.04724 -1.89204 D39 2.64608 -0.00258 0.00000 -0.02053 -0.01977 2.62632 D40 -0.19421 0.00139 0.00000 0.10956 0.10949 -0.08472 D41 1.77730 -0.00250 0.00000 -0.04033 -0.04058 1.73672 D42 0.07947 -0.00292 0.00000 -0.10784 -0.10759 -0.02812 D43 -2.76082 0.00105 0.00000 0.02225 0.02167 -2.73915 Item Value Threshold Converged? Maximum Force 0.021611 0.000450 NO RMS Force 0.003012 0.000300 NO Maximum Displacement 0.144439 0.001800 NO RMS Displacement 0.037382 0.001200 NO Predicted change in Energy=-2.613681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278615 1.435472 0.551888 2 6 0 1.220992 0.826683 -0.243954 3 1 0 0.105919 2.493380 0.480105 4 1 0 -0.014568 0.995066 1.482273 5 1 0 1.707780 1.405874 -1.006701 6 6 0 1.358287 -0.557195 -0.276432 7 6 0 0.556788 -1.372165 0.479059 8 1 0 1.936095 -0.995383 -1.070081 9 1 0 0.597300 -2.435729 0.335072 10 1 0 0.220661 -1.066223 1.449022 11 6 0 -1.456965 -0.823724 -0.232592 12 6 0 -1.568078 0.546534 -0.295560 13 1 0 -1.308744 -1.389178 -1.129991 14 1 0 -1.942813 -1.353735 0.565578 15 1 0 -2.155691 1.074606 0.430941 16 1 0 -1.428311 1.048575 -1.230440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375523 0.000000 3 H 1.074312 2.132025 0.000000 4 H 1.070295 2.129512 1.806600 0.000000 5 H 2.114849 1.074341 2.441151 3.054544 0.000000 6 C 2.412991 1.391051 3.383309 2.717957 2.123459 7 C 2.822324 2.408080 3.891751 2.633756 3.354067 8 H 3.359625 2.124567 4.233685 3.779085 2.412920 9 H 3.890343 3.371587 4.955664 3.668897 4.217989 10 H 2.658324 2.729455 3.690900 2.074934 3.788583 11 C 2.954930 3.145700 3.735468 2.886047 3.947906 12 C 2.217803 2.803579 2.682187 2.403177 3.460553 13 H 3.650627 3.477739 4.434855 3.766090 4.114235 14 H 3.565754 3.926732 4.359461 3.174165 4.838835 15 H 2.463879 3.452382 2.670247 2.386636 4.135573 16 H 2.497995 2.835700 2.714275 3.059468 3.164298 6 7 8 9 10 6 C 0.000000 7 C 1.370162 0.000000 8 H 1.075058 2.108148 0.000000 9 H 2.117057 1.074031 2.416903 0.000000 10 H 2.128496 1.071172 3.048543 1.805073 0.000000 11 C 2.828180 2.205093 3.499101 2.672229 2.387690 12 C 3.127650 2.965888 3.905972 3.739044 2.973909 13 H 2.921269 2.463644 3.269196 2.621962 3.015740 14 H 3.498673 2.501165 4.224893 2.770563 2.354518 15 H 3.938425 3.653292 4.825001 4.462130 3.356588 16 H 3.354661 3.566929 3.939886 4.323691 3.790909 11 12 13 14 15 11 C 0.000000 12 C 1.376197 0.000000 13 H 1.070996 2.123797 0.000000 14 H 1.074261 2.119671 1.810595 0.000000 15 H 2.128885 1.073291 3.037114 2.441369 0.000000 16 H 2.121797 1.070318 2.442749 3.043269 1.813821 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 0.435087 1.403530 0.520786 2 6 0 1.290938 0.692490 -0.287918 3 1 0 0.369270 2.472634 0.438129 4 1 0 0.121349 1.006219 1.463783 5 1 0 1.815426 1.210038 -1.069752 6 6 0 1.285829 -0.698458 -0.304084 7 6 0 0.424182 -1.418493 0.481065 8 1 0 1.796532 -1.202556 -1.104595 9 1 0 0.352710 -2.482240 0.351156 10 1 0 0.144668 -1.068561 1.454117 11 6 0 -1.540022 -0.675655 -0.191637 12 6 0 -1.512587 0.697961 -0.271295 13 1 0 -1.472029 -1.263697 -1.084171 14 1 0 -2.057707 -1.143967 0.624893 15 1 0 -2.025527 1.291686 0.461055 16 1 0 -1.345259 1.172190 -1.216116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382161 3.6322451 2.3655535 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 227.6458651053 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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996395 -0.000386 -0.000077 -0.084831 Ang= -9.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724180. 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) = -231.602816688 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002385164 -0.003596242 -0.004562492 2 6 -0.002589589 0.005581579 0.003558245 3 1 0.000450581 -0.000264283 -0.000735725 4 1 -0.000055438 0.000530005 0.000503134 5 1 0.000496318 0.000340724 0.000438777 6 6 -0.001076964 -0.001959861 -0.001737211 7 6 0.000465301 -0.000758842 0.001440084 8 1 0.000516915 0.000584305 0.000558489 9 1 -0.000807965 -0.000345753 0.000092760 10 1 -0.000250334 0.000066877 -0.000327190 11 6 -0.001792677 -0.000281040 -0.000810088 12 6 0.002973192 0.000069560 0.001614021 13 1 0.000535285 0.000066579 0.000220564 14 1 0.000421449 -0.000492086 -0.000140285 15 1 -0.000095747 -0.000048179 0.000073366 16 1 -0.001575489 0.000506656 -0.000186448 ------------------------------------------------------------------- Cartesian Forces: Max 0.005581579 RMS 0.001604645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005528826 RMS 0.000780889 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07930 0.00212 0.01421 0.01508 0.02187 Eigenvalues --- 0.02328 0.02818 0.03194 0.04311 0.04461 Eigenvalues --- 0.04757 0.04949 0.06154 0.06703 0.07246 Eigenvalues --- 0.07551 0.07909 0.08294 0.08356 0.08815 Eigenvalues --- 0.08991 0.10021 0.10944 0.15515 0.15643 Eigenvalues --- 0.19672 0.20333 0.20786 0.34715 0.36320 Eigenvalues --- 0.36386 0.36422 0.36485 0.36511 0.36548 Eigenvalues --- 0.36574 0.36675 0.36711 0.36733 0.38488 Eigenvalues --- 0.44568 0.53690 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R12 D43 1 0.59447 0.54302 0.18606 -0.18424 -0.16417 D21 D24 R1 D3 D4 1 0.16262 0.15462 -0.15118 -0.14768 -0.14327 RFO step: Lambda0=2.916717579D-06 Lambda=-1.22454613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05758776 RMS(Int)= 0.00196442 Iteration 2 RMS(Cart)= 0.00242496 RMS(Int)= 0.00061494 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00061494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59936 -0.00553 0.00000 -0.02464 -0.02440 2.57496 R2 2.03016 -0.00028 0.00000 -0.00080 -0.00080 2.02936 R3 2.02256 0.00023 0.00000 0.00244 0.00244 2.02500 R4 4.19104 -0.00052 0.00000 -0.04048 -0.04076 4.15028 R5 2.03021 0.00010 0.00000 0.00073 0.00073 2.03094 R6 2.62871 0.00250 0.00000 0.01279 0.01330 2.64201 R7 2.58923 0.00127 0.00000 0.00497 0.00527 2.59450 R8 2.03157 -0.00037 0.00000 -0.00256 -0.00256 2.02901 R9 2.02962 0.00030 0.00000 0.00156 0.00156 2.03119 R10 2.02422 -0.00020 0.00000 -0.00184 -0.00184 2.02238 R11 4.16702 -0.00025 0.00000 0.01583 0.01577 4.18279 R12 2.60064 0.00043 0.00000 0.00184 0.00133 2.60196 R13 2.02389 -0.00015 0.00000 -0.00119 -0.00119 2.02270 R14 2.03006 -0.00005 0.00000 -0.00157 -0.00157 2.02849 R15 2.02823 0.00008 0.00000 0.00184 0.00184 2.03006 R16 2.02261 0.00019 0.00000 0.00210 0.00210 2.02470 A1 2.10285 -0.00080 0.00000 -0.01529 -0.01514 2.08770 A2 2.10423 0.00035 0.00000 0.00715 0.00687 2.11111 A3 1.74364 0.00153 0.00000 0.04883 0.04752 1.79116 A4 2.00341 0.00019 0.00000 -0.00390 -0.00411 1.99930 A5 1.80834 -0.00007 0.00000 -0.00426 -0.00344 1.80490 A6 1.50990 -0.00081 0.00000 -0.01621 -0.01612 1.49378 A7 2.07440 0.00008 0.00000 0.00326 0.00368 2.07808 A8 2.11933 -0.00045 0.00000 -0.00237 -0.00318 2.11615 A9 2.06580 0.00034 0.00000 -0.00081 -0.00047 2.06533 A10 2.11896 0.00006 0.00000 0.00740 0.00644 2.12540 A11 2.06664 -0.00055 0.00000 -0.00744 -0.00734 2.05930 A12 2.07033 0.00058 0.00000 0.00840 0.00856 2.07889 A13 2.08635 0.00057 0.00000 0.01361 0.01384 2.10019 A14 2.10943 -0.00022 0.00000 0.00107 0.00057 2.11000 A15 1.78066 0.00013 0.00000 -0.00797 -0.00889 1.77176 A16 1.99991 -0.00011 0.00000 0.00065 0.00032 2.00023 A17 1.81056 -0.00039 0.00000 -0.01192 -0.01136 1.79920 A18 1.50539 -0.00040 0.00000 -0.01654 -0.01634 1.48904 A19 1.91361 -0.00060 0.00000 -0.01299 -0.01557 1.89804 A20 1.58351 0.00056 0.00000 0.01854 0.01975 1.60327 A21 1.62134 -0.00058 0.00000 -0.04944 -0.04833 1.57301 A22 2.09270 -0.00013 0.00000 0.00569 0.00554 2.09823 A23 2.08142 0.00062 0.00000 0.01289 0.01234 2.09377 A24 2.00939 -0.00021 0.00000 0.00175 0.00158 2.01098 A25 1.89060 0.00046 0.00000 0.02635 0.02348 1.91408 A26 1.57082 0.00018 0.00000 0.02031 0.02161 1.59243 A27 1.60782 -0.00006 0.00000 0.00105 0.00212 1.60995 A28 2.09800 -0.00014 0.00000 -0.01187 -0.01209 2.08591 A29 2.09031 0.00013 0.00000 0.00488 0.00452 2.09483 A30 2.01745 -0.00025 0.00000 -0.01390 -0.01438 2.00307 D1 -0.10898 -0.00003 0.00000 0.02376 0.02402 -0.08496 D2 -3.01477 0.00011 0.00000 0.02345 0.02392 -2.99086 D3 -2.82945 0.00066 0.00000 0.05789 0.05770 -2.77175 D4 0.54794 0.00079 0.00000 0.05758 0.05760 0.60554 D5 1.85158 0.00063 0.00000 0.04647 0.04663 1.89820 D6 -1.05421 0.00076 0.00000 0.04616 0.04653 -1.00769 D7 0.97654 0.00009 0.00000 -0.11256 -0.11326 0.86328 D8 3.10593 0.00010 0.00000 -0.11191 -0.11206 2.99387 D9 -1.15947 -0.00014 0.00000 -0.12498 -0.12538 -1.28485 D10 -3.12676 -0.00017 0.00000 -0.11061 -0.11090 3.04553 D11 -0.99736 -0.00016 0.00000 -0.10996 -0.10970 -1.10706 D12 1.02042 -0.00041 0.00000 -0.12302 -0.12301 0.89740 D13 -1.12538 -0.00018 0.00000 -0.11867 -0.11899 -1.24437 D14 1.00401 -0.00017 0.00000 -0.11803 -0.11779 0.88622 D15 3.02179 -0.00041 0.00000 -0.13109 -0.13110 2.89069 D16 0.00465 -0.00038 0.00000 -0.01928 -0.01914 -0.01449 D17 2.89409 0.00009 0.00000 0.01985 0.01962 2.91372 D18 -2.90227 -0.00021 0.00000 -0.02013 -0.01978 -2.92205 D19 -0.01282 0.00025 0.00000 0.01901 0.01897 0.00615 D20 2.99966 -0.00024 0.00000 -0.00479 -0.00504 2.99462 D21 -0.60265 0.00033 0.00000 0.03348 0.03362 -0.56903 D22 1.01759 -0.00012 0.00000 0.00920 0.00894 1.02654 D23 0.11073 -0.00055 0.00000 -0.04178 -0.04199 0.06874 D24 2.79160 0.00002 0.00000 -0.00351 -0.00333 2.78827 D25 -1.87134 -0.00043 0.00000 -0.02779 -0.02801 -1.89935 D26 -0.80229 0.00044 0.00000 -0.08616 -0.08539 -0.88767 D27 1.33173 0.00039 0.00000 -0.07512 -0.07480 1.25693 D28 -2.94072 0.00020 0.00000 -0.07409 -0.07423 -3.01495 D29 -2.98080 -0.00009 0.00000 -0.09267 -0.09209 -3.07289 D30 -0.84678 -0.00014 0.00000 -0.08162 -0.08151 -0.92829 D31 1.16396 -0.00033 0.00000 -0.08059 -0.08094 1.08302 D32 1.30561 0.00013 0.00000 -0.08892 -0.08839 1.21722 D33 -2.84356 0.00009 0.00000 -0.07788 -0.07780 -2.92136 D34 -0.83282 -0.00011 0.00000 -0.07685 -0.07723 -0.91006 D35 -0.09857 0.00084 0.00000 0.11604 0.11603 0.01746 D36 -1.86341 0.00038 0.00000 0.07882 0.07929 -1.78411 D37 1.70874 0.00113 0.00000 0.13729 0.13693 1.84567 D38 -1.89204 0.00060 0.00000 0.09865 0.09901 -1.79303 D39 2.62632 0.00014 0.00000 0.06143 0.06227 2.68859 D40 -0.08472 0.00089 0.00000 0.11990 0.11990 0.03518 D41 1.73672 0.00002 0.00000 0.05171 0.05126 1.78798 D42 -0.02812 -0.00043 0.00000 0.01450 0.01452 -0.01359 D43 -2.73915 0.00031 0.00000 0.07297 0.07216 -2.66699 Item Value Threshold Converged? Maximum Force 0.005529 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.204426 0.001800 NO RMS Displacement 0.057320 0.001200 NO Predicted change in Energy=-7.822751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283211 1.440600 0.503909 2 6 0 1.235178 0.822881 -0.250335 3 1 0 0.116693 2.495236 0.388776 4 1 0 -0.007522 1.045306 1.456541 5 1 0 1.750418 1.387597 -1.005755 6 6 0 1.361022 -0.569491 -0.261326 7 6 0 0.547001 -1.375013 0.495970 8 1 0 1.973467 -1.014090 -1.022957 9 1 0 0.570865 -2.442258 0.370520 10 1 0 0.177584 -1.046070 1.444994 11 6 0 -1.455394 -0.824963 -0.270300 12 6 0 -1.577633 0.546266 -0.245012 13 1 0 -1.279271 -1.333161 -1.195722 14 1 0 -1.914749 -1.418415 0.497204 15 1 0 -2.144786 1.012655 0.539119 16 1 0 -1.528817 1.105779 -1.157436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362609 0.000000 3 H 1.073890 2.110982 0.000000 4 H 1.071584 2.123018 1.804951 0.000000 5 H 2.105847 1.074726 2.416740 3.044736 0.000000 6 C 2.405769 1.398090 3.370984 2.726087 2.129788 7 C 2.827954 2.421011 3.895572 2.662356 3.366810 8 H 3.348700 2.125200 4.213783 3.783298 2.412084 9 H 3.895782 3.389380 4.958371 3.698253 4.237129 10 H 2.660888 2.735987 3.695964 2.099583 3.795091 11 C 2.958872 3.155149 3.732232 2.928519 3.964032 12 C 2.196236 2.826384 2.659118 2.368453 3.516033 13 H 3.608856 3.444521 4.372181 3.782717 4.076472 14 H 3.606250 3.937545 4.410802 3.260025 4.854486 15 H 2.465674 3.476121 2.708309 2.326076 4.207117 16 H 2.481052 2.922762 2.651238 3.025041 3.294816 6 7 8 9 10 6 C 0.000000 7 C 1.372951 0.000000 8 H 1.073703 2.114760 0.000000 9 H 2.128575 1.074857 2.439002 0.000000 10 H 2.130536 1.070196 3.052376 1.805133 0.000000 11 C 2.827993 2.213439 3.515587 2.670584 2.378600 12 C 3.143385 2.958789 3.956036 3.731782 2.910745 13 H 2.903004 2.489747 3.272913 2.665748 3.029559 14 H 3.467955 2.462132 4.194352 2.691204 2.326973 15 H 3.928688 3.598408 4.848483 4.397682 3.233011 16 H 3.458426 3.632782 4.096087 4.396803 3.783503 11 12 13 14 15 11 C 0.000000 12 C 1.376899 0.000000 13 H 1.070369 2.127232 0.000000 14 H 1.073431 2.127088 1.810275 0.000000 15 H 2.123031 1.074264 3.043294 2.442289 0.000000 16 H 2.126068 1.071427 2.451972 3.042751 1.807315 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 0.437052 1.405968 0.485087 2 6 0 1.305654 0.690594 -0.283337 3 1 0 0.376723 2.471526 0.365981 4 1 0 0.126736 1.047058 1.445909 5 1 0 1.860514 1.196062 -1.052536 6 6 0 1.288532 -0.707385 -0.287213 7 6 0 0.411978 -1.421868 0.491352 8 1 0 1.836967 -1.215902 -1.057582 9 1 0 0.324299 -2.486563 0.372798 10 1 0 0.097225 -1.052318 1.445124 11 6 0 -1.538859 -0.673878 -0.239438 12 6 0 -1.520021 0.702771 -0.221193 13 1 0 -1.434166 -1.201885 -1.164607 14 1 0 -2.040827 -1.213581 0.540949 15 1 0 -2.020734 1.228445 0.570638 16 1 0 -1.432747 1.249945 -1.138220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493683 3.6258707 2.3493013 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 227.5491656847 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001591 0.001630 0.000919 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724156. 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) = -231.602992219 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004882967 0.004455797 0.005697794 2 6 0.003924775 -0.008147056 -0.004253958 3 1 -0.000504340 0.000570561 0.000566107 4 1 0.000236446 -0.000018022 -0.000501878 5 1 -0.000366049 -0.000584701 -0.000291839 6 6 0.000639308 0.000722568 0.002601359 7 6 0.000355253 0.002611039 -0.002952743 8 1 -0.000377012 -0.000865103 -0.000622200 9 1 0.000991267 0.000613180 -0.000127542 10 1 0.000500820 0.000336782 0.000573697 11 6 0.001939411 0.000919500 0.000773421 12 6 -0.002453515 -0.000329046 -0.000902208 13 1 -0.000371768 0.000149650 -0.000446130 14 1 -0.000734433 0.000225667 -0.000190040 15 1 0.000191304 -0.000220365 -0.000004711 16 1 0.000911499 -0.000440449 0.000080870 ------------------------------------------------------------------- Cartesian Forces: Max 0.008147056 RMS 0.002134841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008215288 RMS 0.001167494 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07827 0.00266 0.01371 0.01491 0.02179 Eigenvalues --- 0.02262 0.02791 0.03211 0.04292 0.04377 Eigenvalues --- 0.04643 0.04850 0.06072 0.06699 0.07153 Eigenvalues --- 0.07496 0.07996 0.08195 0.08478 0.08880 Eigenvalues --- 0.09048 0.10134 0.10988 0.15602 0.15654 Eigenvalues --- 0.19712 0.20324 0.20743 0.34714 0.36320 Eigenvalues --- 0.36390 0.36422 0.36485 0.36514 0.36549 Eigenvalues --- 0.36573 0.36676 0.36712 0.36740 0.38301 Eigenvalues --- 0.45207 0.53630 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.59488 0.54752 -0.18526 0.18112 -0.16565 D21 D24 D3 R1 D4 1 0.16036 0.15204 -0.14984 -0.14963 -0.14516 RFO step: Lambda0=9.457956224D-06 Lambda=-4.43231440D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01096752 RMS(Int)= 0.00010064 Iteration 2 RMS(Cart)= 0.00011139 RMS(Int)= 0.00004050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57496 0.00822 0.00000 0.01422 0.01422 2.58918 R2 2.02936 0.00058 0.00000 0.00104 0.00104 2.03039 R3 2.02500 -0.00050 0.00000 -0.00183 -0.00183 2.02317 R4 4.15028 0.00008 0.00000 0.02866 0.02866 4.17894 R5 2.03094 -0.00028 0.00000 -0.00078 -0.00078 2.03016 R6 2.64201 -0.00335 0.00000 -0.00501 -0.00499 2.63702 R7 2.59450 -0.00376 0.00000 -0.00907 -0.00906 2.58544 R8 2.02901 0.00058 0.00000 0.00153 0.00153 2.03053 R9 2.03119 -0.00057 0.00000 -0.00124 -0.00124 2.02995 R10 2.02238 0.00044 0.00000 0.00132 0.00132 2.02370 R11 4.18279 0.00056 0.00000 -0.00815 -0.00816 4.17464 R12 2.60196 -0.00107 0.00000 -0.00395 -0.00397 2.59799 R13 2.02270 0.00025 0.00000 0.00090 0.00090 2.02360 R14 2.02849 0.00005 0.00000 0.00057 0.00057 2.02906 R15 2.03006 -0.00020 0.00000 -0.00112 -0.00112 2.02895 R16 2.02470 -0.00026 0.00000 -0.00114 -0.00114 2.02356 A1 2.08770 0.00109 0.00000 0.00636 0.00634 2.09405 A2 2.11111 -0.00056 0.00000 -0.00233 -0.00239 2.10872 A3 1.79116 -0.00169 0.00000 -0.01551 -0.01553 1.77563 A4 1.99930 -0.00030 0.00000 0.00147 0.00146 2.00076 A5 1.80490 0.00005 0.00000 -0.00019 -0.00017 1.80473 A6 1.49378 0.00106 0.00000 0.00335 0.00335 1.49712 A7 2.07808 -0.00002 0.00000 -0.00111 -0.00108 2.07700 A8 2.11615 0.00076 0.00000 0.00379 0.00373 2.11987 A9 2.06533 -0.00070 0.00000 -0.00174 -0.00170 2.06363 A10 2.12540 -0.00058 0.00000 -0.00710 -0.00720 2.11820 A11 2.05930 0.00097 0.00000 0.00562 0.00561 2.06491 A12 2.07889 -0.00049 0.00000 -0.00162 -0.00163 2.07726 A13 2.10019 -0.00115 0.00000 -0.00661 -0.00663 2.09357 A14 2.11000 0.00042 0.00000 -0.00143 -0.00153 2.10847 A15 1.77176 0.00068 0.00000 0.00516 0.00514 1.77690 A16 2.00023 0.00034 0.00000 0.00094 0.00087 2.00109 A17 1.79920 0.00029 0.00000 0.00381 0.00383 1.80304 A18 1.48904 0.00016 0.00000 0.00947 0.00949 1.49853 A19 1.89804 0.00078 0.00000 0.00703 0.00698 1.90502 A20 1.60327 -0.00080 0.00000 -0.00084 -0.00079 1.60248 A21 1.57301 0.00078 0.00000 0.01478 0.01481 1.58782 A22 2.09823 0.00026 0.00000 -0.00391 -0.00397 2.09426 A23 2.09377 -0.00077 0.00000 -0.00313 -0.00326 2.09051 A24 2.01098 0.00020 0.00000 -0.00179 -0.00186 2.00911 A25 1.91408 -0.00072 0.00000 -0.01008 -0.01015 1.90393 A26 1.59243 -0.00024 0.00000 -0.00579 -0.00574 1.58669 A27 1.60995 0.00060 0.00000 -0.00698 -0.00697 1.60298 A28 2.08591 0.00032 0.00000 0.00513 0.00506 2.09097 A29 2.09483 -0.00033 0.00000 -0.00023 -0.00038 2.09445 A30 2.00307 0.00023 0.00000 0.00626 0.00617 2.00924 D1 -0.08496 0.00002 0.00000 -0.00334 -0.00332 -0.08829 D2 -2.99086 -0.00011 0.00000 -0.00777 -0.00777 -2.99862 D3 -2.77175 -0.00050 0.00000 -0.01763 -0.01763 -2.78939 D4 0.60554 -0.00062 0.00000 -0.02206 -0.02207 0.58346 D5 1.89820 -0.00060 0.00000 -0.01158 -0.01161 1.88659 D6 -1.00769 -0.00072 0.00000 -0.01602 -0.01605 -1.02374 D7 0.86328 -0.00055 0.00000 0.01714 0.01708 0.88036 D8 2.99387 -0.00049 0.00000 0.01770 0.01767 3.01154 D9 -1.28485 -0.00025 0.00000 0.02337 0.02332 -1.26153 D10 3.04553 -0.00007 0.00000 0.01722 0.01721 3.06274 D11 -1.10706 -0.00001 0.00000 0.01777 0.01780 -1.08927 D12 0.89740 0.00023 0.00000 0.02345 0.02344 0.92085 D13 -1.24437 -0.00014 0.00000 0.01949 0.01946 -1.22491 D14 0.88622 -0.00008 0.00000 0.02004 0.02005 0.90627 D15 2.89069 0.00016 0.00000 0.02572 0.02570 2.91639 D16 -0.01449 0.00042 0.00000 0.01386 0.01388 -0.00061 D17 2.91372 -0.00016 0.00000 -0.00289 -0.00290 2.91082 D18 -2.92205 0.00021 0.00000 0.00938 0.00939 -2.91266 D19 0.00615 -0.00037 0.00000 -0.00737 -0.00738 -0.00123 D20 2.99462 0.00026 0.00000 0.00465 0.00465 2.99927 D21 -0.56903 -0.00074 0.00000 -0.01477 -0.01473 -0.58376 D22 1.02654 -0.00005 0.00000 -0.00074 -0.00071 1.02583 D23 0.06874 0.00067 0.00000 0.02073 0.02070 0.08944 D24 2.78827 -0.00033 0.00000 0.00131 0.00132 2.78959 D25 -1.89935 0.00036 0.00000 0.01534 0.01534 -1.88401 D26 -0.88767 -0.00098 0.00000 0.00422 0.00428 -0.88339 D27 1.25693 -0.00084 0.00000 0.00143 0.00143 1.25836 D28 -3.01495 -0.00063 0.00000 0.00016 0.00014 -3.01481 D29 -3.07289 -0.00012 0.00000 0.00775 0.00781 -3.06508 D30 -0.92829 0.00002 0.00000 0.00496 0.00496 -0.92332 D31 1.08302 0.00024 0.00000 0.00370 0.00367 1.08669 D32 1.21722 -0.00051 0.00000 0.00467 0.00473 1.22195 D33 -2.92136 -0.00037 0.00000 0.00188 0.00188 -2.91948 D34 -0.91006 -0.00016 0.00000 0.00061 0.00059 -0.90947 D35 0.01746 -0.00119 0.00000 -0.01690 -0.01692 0.00054 D36 -1.78411 -0.00057 0.00000 -0.00550 -0.00548 -1.78959 D37 1.84567 -0.00111 0.00000 -0.03284 -0.03286 1.81281 D38 -1.79303 -0.00085 0.00000 -0.01872 -0.01870 -1.81173 D39 2.68859 -0.00022 0.00000 -0.00732 -0.00727 2.68132 D40 0.03518 -0.00076 0.00000 -0.03465 -0.03465 0.00053 D41 1.78798 -0.00007 0.00000 0.00465 0.00462 1.79260 D42 -0.01359 0.00056 0.00000 0.01605 0.01605 0.00246 D43 -2.66699 0.00001 0.00000 -0.01129 -0.01133 -2.67832 Item Value Threshold Converged? Maximum Force 0.008215 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.043381 0.001800 NO RMS Displacement 0.011004 0.001200 NO Predicted change in Energy=-2.193627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284742 1.441652 0.517823 2 6 0 1.232076 0.818831 -0.251544 3 1 0 0.116215 2.497474 0.411732 4 1 0 -0.005598 1.036369 1.465276 5 1 0 1.738993 1.383440 -1.012073 6 6 0 1.362201 -0.570486 -0.263607 7 6 0 0.548788 -1.368476 0.493642 8 1 0 1.962816 -1.019384 -1.033235 9 1 0 0.578440 -2.435176 0.370418 10 1 0 0.190936 -1.038769 1.447608 11 6 0 -1.452885 -0.824315 -0.266239 12 6 0 -1.583020 0.544261 -0.254473 13 1 0 -1.279224 -1.337595 -1.189868 14 1 0 -1.923463 -1.411322 0.499839 15 1 0 -2.152532 1.019510 0.521779 16 1 0 -1.511218 1.096847 -1.168888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370136 0.000000 3 H 1.074438 2.122009 0.000000 4 H 1.070616 2.127587 1.805442 0.000000 5 H 2.111591 1.074315 2.429342 3.049805 0.000000 6 C 2.412520 1.395450 3.379489 2.727983 2.126030 7 C 2.822610 2.409668 3.890939 2.652300 3.355118 8 H 3.358335 2.126983 4.226838 3.787259 2.413319 9 H 3.890731 3.376780 4.954432 3.686657 4.223742 10 H 2.650621 2.724292 3.685599 2.084499 3.783333 11 C 2.961200 3.147881 3.735773 2.924881 3.952029 12 C 2.211400 2.828455 2.673251 2.384946 3.509123 13 H 3.617515 3.440530 4.384076 3.782541 4.067588 14 H 3.607764 3.936443 4.409846 3.255990 4.848728 15 H 2.473565 3.477624 2.709926 2.345165 4.198704 16 H 2.487842 2.905938 2.666206 3.034694 3.266588 6 7 8 9 10 6 C 0.000000 7 C 1.368158 0.000000 8 H 1.074511 2.110141 0.000000 9 H 2.119750 1.074203 2.427181 0.000000 10 H 2.125890 1.070895 3.048691 1.805672 0.000000 11 C 2.826507 2.209123 3.506187 2.669548 2.384409 12 C 3.149138 2.960210 3.952773 3.733556 2.924035 13 H 2.902334 2.485314 3.261383 2.662723 3.034295 14 H 3.476413 2.472630 4.196081 2.706390 2.346858 15 H 3.936784 3.605607 4.848840 4.406356 3.253539 16 H 3.443265 3.617381 4.070104 4.383072 3.782094 11 12 13 14 15 11 C 0.000000 12 C 1.374799 0.000000 13 H 1.070843 2.123355 0.000000 14 H 1.073731 2.123486 1.809859 0.000000 15 H 2.123716 1.073673 3.041109 2.441700 0.000000 16 H 2.123450 1.070823 2.445560 3.040643 1.809868 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 0.427328 1.412664 0.492218 2 6 0 1.295400 0.697386 -0.290149 3 1 0 0.355394 2.478602 0.378117 4 1 0 0.121589 1.044725 1.450008 5 1 0 1.835673 1.205445 -1.067410 6 6 0 1.295487 -0.698064 -0.289688 7 6 0 0.428348 -1.409946 0.493353 8 1 0 1.834593 -1.207874 -1.066883 9 1 0 0.355959 -2.475829 0.381266 10 1 0 0.123888 -1.039773 1.451002 11 6 0 -1.530372 -0.688449 -0.229891 12 6 0 -1.532403 0.686349 -0.230422 13 1 0 -1.425657 -1.223950 -1.151292 14 1 0 -2.036433 -1.222145 0.552392 15 1 0 -2.037953 1.219554 0.552448 16 1 0 -1.429775 1.221607 -1.152174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518918 3.6184365 2.3525148 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 227.5491850555 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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001651 -0.000874 -0.004694 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724156. 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) = -231.603199502 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608632 0.000233289 -0.000297488 2 6 -0.000065588 -0.000250857 0.000234918 3 1 0.000115373 -0.000086812 0.000009111 4 1 -0.000127710 -0.000104175 0.000031971 5 1 -0.000208812 0.000149510 -0.000164577 6 6 0.000582128 0.001552581 -0.000552680 7 6 -0.000430287 -0.001384321 0.001037811 8 1 -0.000176635 0.000057339 -0.000071720 9 1 0.000009037 -0.000116442 0.000110315 10 1 -0.000118743 -0.000058725 -0.000139734 11 6 -0.000337506 -0.000595100 -0.000223600 12 6 -0.000204541 0.000568798 -0.000164816 13 1 0.000107893 0.000043795 -0.000004389 14 1 0.000074573 0.000006191 0.000101888 15 1 -0.000037558 -0.000033960 0.000077687 16 1 0.000209744 0.000018888 0.000015302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552581 RMS 0.000410973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571632 RMS 0.000230751 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07871 -0.00392 0.01295 0.01579 0.02180 Eigenvalues --- 0.02411 0.02839 0.03472 0.04260 0.04379 Eigenvalues --- 0.04719 0.04911 0.05776 0.06667 0.07139 Eigenvalues --- 0.07331 0.08001 0.08133 0.08433 0.08816 Eigenvalues --- 0.08996 0.10100 0.10748 0.15444 0.15680 Eigenvalues --- 0.19448 0.19714 0.20863 0.34684 0.36320 Eigenvalues --- 0.36391 0.36421 0.36486 0.36514 0.36551 Eigenvalues --- 0.36568 0.36675 0.36716 0.36743 0.39023 Eigenvalues --- 0.46897 0.52987 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.59280 0.55328 -0.18173 0.17309 -0.16315 D21 R1 D3 D24 D4 1 0.15670 -0.15545 -0.15359 0.15327 -0.14846 RFO step: Lambda0=1.263355478D-07 Lambda=-3.92006575D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08128202 RMS(Int)= 0.00360194 Iteration 2 RMS(Cart)= 0.00446675 RMS(Int)= 0.00107404 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00107403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58918 -0.00046 0.00000 -0.00621 -0.00601 2.58317 R2 2.03039 -0.00010 0.00000 -0.00127 -0.00127 2.02912 R3 2.02317 0.00010 0.00000 0.00069 0.00069 2.02386 R4 4.17894 0.00017 0.00000 0.03563 0.03557 4.21451 R5 2.03016 0.00010 0.00000 0.00016 0.00016 2.03033 R6 2.63702 -0.00022 0.00000 0.01523 0.01602 2.65304 R7 2.58544 0.00157 0.00000 0.03724 0.03787 2.62332 R8 2.03053 -0.00007 0.00000 -0.00198 -0.00198 2.02855 R9 2.02995 0.00010 0.00000 0.00328 0.00328 2.03323 R10 2.02370 -0.00010 0.00000 -0.00208 -0.00208 2.02161 R11 4.17464 0.00016 0.00000 -0.03750 -0.03795 4.13669 R12 2.59799 0.00068 0.00000 0.01912 0.01828 2.61627 R13 2.02360 0.00000 0.00000 0.00208 0.00208 2.02568 R14 2.02906 0.00004 0.00000 0.00226 0.00226 2.03132 R15 2.02895 0.00006 0.00000 0.00048 0.00048 2.02942 R16 2.02356 0.00001 0.00000 0.00189 0.00189 2.02546 A1 2.09405 -0.00003 0.00000 0.01458 0.01530 2.10935 A2 2.10872 0.00005 0.00000 -0.00134 -0.00223 2.10649 A3 1.77563 -0.00020 0.00000 -0.02070 -0.02241 1.75322 A4 2.00076 0.00001 0.00000 -0.00293 -0.00297 1.99779 A5 1.80473 0.00009 0.00000 0.01361 0.01469 1.81942 A6 1.49712 0.00005 0.00000 -0.01901 -0.01883 1.47829 A7 2.07700 -0.00025 0.00000 0.00294 0.00322 2.08022 A8 2.11987 0.00014 0.00000 -0.00121 -0.00275 2.11712 A9 2.06363 0.00011 0.00000 0.00744 0.00769 2.07132 A10 2.11820 0.00034 0.00000 0.01019 0.00939 2.12759 A11 2.06491 -0.00017 0.00000 -0.00948 -0.00924 2.05567 A12 2.07726 -0.00017 0.00000 0.00027 0.00070 2.07797 A13 2.09357 0.00026 0.00000 0.00522 0.00557 2.09914 A14 2.10847 -0.00008 0.00000 -0.00318 -0.00329 2.10519 A15 1.77690 -0.00059 0.00000 0.02997 0.02756 1.80446 A16 2.00109 -0.00009 0.00000 -0.01112 -0.01130 1.98980 A17 1.80304 0.00018 0.00000 -0.00817 -0.00684 1.79620 A18 1.49853 0.00019 0.00000 -0.00393 -0.00368 1.49485 A19 1.90502 -0.00003 0.00000 0.02237 0.01702 1.92203 A20 1.60248 0.00007 0.00000 -0.00401 -0.00180 1.60067 A21 1.58782 -0.00012 0.00000 0.03796 0.04003 1.62785 A22 2.09426 -0.00012 0.00000 -0.01153 -0.01138 2.08288 A23 2.09051 0.00013 0.00000 -0.00022 -0.00083 2.08968 A24 2.00911 0.00003 0.00000 -0.01406 -0.01483 1.99428 A25 1.90393 0.00019 0.00000 -0.01402 -0.01866 1.88527 A26 1.58669 0.00006 0.00000 -0.03554 -0.03344 1.55324 A27 1.60298 -0.00028 0.00000 0.02772 0.02987 1.63286 A28 2.09097 -0.00006 0.00000 0.02250 0.02268 2.11365 A29 2.09445 0.00003 0.00000 -0.01336 -0.01331 2.08114 A30 2.00924 0.00005 0.00000 0.00065 0.00064 2.00988 D1 -0.08829 -0.00005 0.00000 0.02971 0.02983 -0.05846 D2 -2.99862 -0.00004 0.00000 -0.01733 -0.01670 -3.01532 D3 -2.78939 -0.00014 0.00000 0.00337 0.00297 -2.78641 D4 0.58346 -0.00013 0.00000 -0.04367 -0.04355 0.53991 D5 1.88659 -0.00010 0.00000 0.03875 0.03912 1.92571 D6 -1.02374 -0.00009 0.00000 -0.00828 -0.00741 -1.03115 D7 0.88036 0.00004 0.00000 0.13964 0.13869 1.01904 D8 3.01154 0.00004 0.00000 0.14585 0.14588 -3.12576 D9 -1.26153 0.00008 0.00000 0.14587 0.14543 -1.11611 D10 3.06274 -0.00004 0.00000 0.15252 0.15189 -3.06855 D11 -1.08927 -0.00004 0.00000 0.15873 0.15909 -0.93018 D12 0.92085 0.00000 0.00000 0.15875 0.15864 1.07948 D13 -1.22491 -0.00001 0.00000 0.14553 0.14474 -1.08017 D14 0.90627 -0.00001 0.00000 0.15174 0.15193 1.05821 D15 2.91639 0.00003 0.00000 0.15177 0.15148 3.06787 D16 -0.00061 0.00002 0.00000 -0.00318 -0.00324 -0.00385 D17 2.91082 0.00000 0.00000 0.00163 0.00103 2.91185 D18 -2.91266 0.00007 0.00000 -0.04930 -0.04897 -2.96163 D19 -0.00123 0.00006 0.00000 -0.04449 -0.04469 -0.04593 D20 2.99927 0.00000 0.00000 -0.01872 -0.01956 2.97972 D21 -0.58376 0.00022 0.00000 -0.04515 -0.04528 -0.62904 D22 1.02583 0.00008 0.00000 -0.03243 -0.03382 0.99201 D23 0.08944 0.00002 0.00000 -0.02233 -0.02263 0.06681 D24 2.78959 0.00024 0.00000 -0.04876 -0.04835 2.74123 D25 -1.88401 0.00009 0.00000 -0.03605 -0.03689 -1.92090 D26 -0.88339 0.00021 0.00000 0.16078 0.16114 -0.72225 D27 1.25836 0.00009 0.00000 0.15231 0.15238 1.41074 D28 -3.01481 0.00012 0.00000 0.13972 0.13946 -2.87535 D29 -3.06508 0.00010 0.00000 0.14538 0.14567 -2.91941 D30 -0.92332 -0.00001 0.00000 0.13690 0.13690 -0.78642 D31 1.08669 0.00002 0.00000 0.12432 0.12399 1.21067 D32 1.22195 0.00014 0.00000 0.15793 0.15824 1.38019 D33 -2.91948 0.00003 0.00000 0.14946 0.14948 -2.77001 D34 -0.90947 0.00006 0.00000 0.13687 0.13656 -0.77291 D35 0.00054 0.00022 0.00000 -0.15972 -0.16015 -0.15960 D36 -1.78959 0.00005 0.00000 -0.11686 -0.11640 -1.90599 D37 1.81281 0.00001 0.00000 -0.14104 -0.14187 1.67093 D38 -1.81173 0.00022 0.00000 -0.16412 -0.16358 -1.97531 D39 2.68132 0.00005 0.00000 -0.12126 -0.11983 2.56149 D40 0.00053 0.00000 0.00000 -0.14544 -0.14531 -0.14477 D41 1.79260 0.00012 0.00000 -0.09752 -0.09844 1.69415 D42 0.00246 -0.00005 0.00000 -0.05466 -0.05469 -0.05223 D43 -2.67832 -0.00010 0.00000 -0.07884 -0.08017 -2.75849 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.255406 0.001800 NO RMS Displacement 0.081079 0.001200 NO Predicted change in Energy=-1.181305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281201 1.445104 0.545450 2 6 0 1.231744 0.851882 -0.237570 3 1 0 0.106707 2.503313 0.493345 4 1 0 -0.037146 0.987586 1.459965 5 1 0 1.770476 1.448585 -0.950349 6 6 0 1.366773 -0.544591 -0.289038 7 6 0 0.550084 -1.388377 0.451326 8 1 0 1.973229 -0.960127 -1.071256 9 1 0 0.573228 -2.450814 0.282983 10 1 0 0.225282 -1.110046 1.431883 11 6 0 -1.467448 -0.834788 -0.192890 12 6 0 -1.569452 0.540959 -0.309832 13 1 0 -1.383306 -1.432434 -1.078781 14 1 0 -1.935720 -1.335588 0.634994 15 1 0 -2.149766 1.115504 0.387626 16 1 0 -1.428620 0.996693 -1.269667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366955 0.000000 3 H 1.073764 2.127715 0.000000 4 H 1.070983 2.123705 1.803462 0.000000 5 H 2.110774 1.074403 2.442300 3.047889 0.000000 6 C 2.415310 1.403929 3.389632 2.716168 2.138471 7 C 2.847766 2.440900 3.917090 2.647148 3.391519 8 H 3.355866 2.127959 4.234064 3.773894 2.420252 9 H 3.915654 3.407699 4.980489 3.685165 4.261434 10 H 2.705122 2.765719 3.735141 2.114171 3.822204 11 C 2.966619 3.183157 3.753905 2.845829 4.033818 12 C 2.230225 2.819325 2.702857 2.383195 3.519825 13 H 3.699856 3.572705 4.492418 3.756844 4.273536 14 H 3.557387 3.947052 4.350716 3.111639 4.899063 15 H 2.458281 3.448910 2.651200 2.372644 4.155649 16 H 2.533617 2.857225 2.781249 3.063850 3.246597 6 7 8 9 10 6 C 0.000000 7 C 1.388199 0.000000 8 H 1.073463 2.127674 0.000000 9 H 2.142570 1.075940 2.452776 0.000000 10 H 2.141101 1.069792 3.056714 1.799638 0.000000 11 C 2.850661 2.189042 3.553237 2.646195 2.362411 12 C 3.130539 2.965490 3.922195 3.727360 2.996741 13 H 2.995813 2.466001 3.389610 2.592204 2.999153 14 H 3.519371 2.493138 4.281605 2.768115 2.314266 15 H 3.947130 3.682752 4.841040 4.488237 3.418245 16 H 3.339373 3.544805 3.929515 4.278250 3.804223 11 12 13 14 15 11 C 0.000000 12 C 1.384472 0.000000 13 H 1.071944 2.126079 0.000000 14 H 1.074928 2.132669 1.803209 0.000000 15 H 2.146205 1.073925 3.038059 2.472824 0.000000 16 H 2.124919 1.071825 2.437037 3.053591 1.811294 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 0.541942 1.372617 0.521309 2 6 0 1.357958 0.611541 -0.268279 3 1 0 0.558835 2.444443 0.459076 4 1 0 0.161924 0.987946 1.445765 5 1 0 1.983000 1.095510 -0.995903 6 6 0 1.239996 -0.786942 -0.304978 7 6 0 0.297753 -1.463937 0.457223 8 1 0 1.749343 -1.311564 -1.090892 9 1 0 0.127594 -2.514832 0.301296 10 1 0 0.044175 -1.122933 1.438992 11 6 0 -1.598429 -0.563803 -0.164196 12 6 0 -1.454458 0.806829 -0.296109 13 1 0 -1.637188 -1.174960 -1.043996 14 1 0 -2.135101 -0.964990 0.676341 15 1 0 -1.911023 1.482419 0.402777 16 1 0 -1.250129 1.221130 -1.263277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099522 3.6027680 2.3325088 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 226.7111124002 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= 5.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999119 -0.001154 0.001970 0.041909 Ang= -4.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724194. 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) = -231.601728857 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0023 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 -0.007001374 -0.001762728 0.001409816 2 6 0.004347664 -0.011855864 0.001978128 3 1 0.000841210 0.000372890 -0.000960994 4 1 0.000749829 0.000485676 0.000245768 5 1 -0.001292139 -0.001072897 -0.001475524 6 6 -0.007635578 0.000315857 0.006361321 7 6 0.005396601 0.010151358 -0.007725617 8 1 -0.000400288 -0.001118131 -0.000594388 9 1 0.001634873 0.001534162 -0.000802238 10 1 0.000176504 0.001651940 0.001027729 11 6 -0.002336032 0.004594169 -0.002662553 12 6 0.003864453 -0.003552888 0.001637372 13 1 0.002494426 0.000549123 0.000194647 14 1 -0.000040417 0.001336049 0.000199707 15 1 0.000312525 -0.001760914 0.000588459 16 1 -0.001112256 0.000132198 0.000578367 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855864 RMS 0.003548787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015240325 RMS 0.002401964 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07945 0.00100 0.01153 0.01540 0.02170 Eigenvalues --- 0.02439 0.02831 0.03294 0.04286 0.04383 Eigenvalues --- 0.04608 0.04896 0.05842 0.06697 0.07151 Eigenvalues --- 0.07262 0.08031 0.08229 0.08430 0.08802 Eigenvalues --- 0.09025 0.10109 0.10836 0.15468 0.15786 Eigenvalues --- 0.19252 0.19779 0.20961 0.34701 0.36321 Eigenvalues --- 0.36393 0.36422 0.36487 0.36515 0.36552 Eigenvalues --- 0.36568 0.36675 0.36716 0.36747 0.39681 Eigenvalues --- 0.47278 0.53702 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D21 1 -0.60411 -0.54416 0.18240 -0.17370 -0.16058 D43 D24 R1 D3 D4 1 0.15783 -0.15483 0.15201 0.14789 0.14362 RFO step: Lambda0=1.973609086D-05 Lambda=-2.39081336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03413810 RMS(Int)= 0.00073657 Iteration 2 RMS(Cart)= 0.00083890 RMS(Int)= 0.00026318 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00026318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58317 0.00280 0.00000 0.00442 0.00454 2.58771 R2 2.02912 0.00028 0.00000 0.00068 0.00068 2.02980 R3 2.02386 -0.00022 0.00000 0.00028 0.00028 2.02414 R4 4.21451 -0.00348 0.00000 -0.07372 -0.07363 4.14088 R5 2.03033 -0.00026 0.00000 -0.00016 -0.00016 2.03017 R6 2.65304 -0.01107 0.00000 -0.02321 -0.02299 2.63005 R7 2.62332 -0.01524 0.00000 -0.04126 -0.04116 2.58216 R8 2.02855 0.00064 0.00000 0.00183 0.00183 2.03038 R9 2.03323 -0.00135 0.00000 -0.00380 -0.00380 2.02944 R10 2.02161 0.00132 0.00000 0.00219 0.00219 2.02381 R11 4.13669 -0.00078 0.00000 0.07075 0.07053 4.20722 R12 2.61627 -0.00811 0.00000 -0.01981 -0.02003 2.59625 R13 2.02568 -0.00027 0.00000 -0.00240 -0.00240 2.02328 R14 2.03132 -0.00045 0.00000 -0.00214 -0.00214 2.02918 R15 2.02942 -0.00073 0.00000 -0.00057 -0.00057 2.02885 R16 2.02546 -0.00061 0.00000 -0.00123 -0.00123 2.02423 A1 2.10935 0.00023 0.00000 -0.01499 -0.01491 2.09444 A2 2.10649 -0.00072 0.00000 -0.00086 -0.00152 2.10497 A3 1.75322 -0.00052 0.00000 0.01498 0.01490 1.76812 A4 1.99779 0.00022 0.00000 0.00274 0.00263 2.00042 A5 1.81942 -0.00052 0.00000 -0.00742 -0.00744 1.81198 A6 1.47829 0.00174 0.00000 0.02813 0.02826 1.50654 A7 2.08022 0.00058 0.00000 -0.00134 -0.00151 2.07871 A8 2.11712 0.00013 0.00000 -0.00024 -0.00074 2.11638 A9 2.07132 -0.00079 0.00000 -0.00512 -0.00521 2.06610 A10 2.12759 -0.00103 0.00000 -0.00357 -0.00385 2.12374 A11 2.05567 0.00161 0.00000 0.00933 0.00944 2.06510 A12 2.07797 -0.00057 0.00000 -0.00458 -0.00442 2.07355 A13 2.09914 -0.00219 0.00000 -0.01280 -0.01269 2.08644 A14 2.10519 0.00044 0.00000 0.00864 0.00834 2.11353 A15 1.80446 0.00230 0.00000 -0.02262 -0.02300 1.78147 A16 1.98980 0.00111 0.00000 0.01484 0.01478 2.00458 A17 1.79620 -0.00053 0.00000 0.01014 0.01011 1.80631 A18 1.49485 -0.00008 0.00000 -0.00690 -0.00677 1.48808 A19 1.92203 -0.00081 0.00000 -0.01862 -0.01952 1.90251 A20 1.60067 -0.00132 0.00000 -0.01797 -0.01734 1.58334 A21 1.62785 0.00133 0.00000 -0.02439 -0.02430 1.60355 A22 2.08288 0.00126 0.00000 0.01856 0.01796 2.10085 A23 2.08968 -0.00142 0.00000 -0.00619 -0.00691 2.08278 A24 1.99428 0.00065 0.00000 0.01970 0.01894 2.01323 A25 1.88527 -0.00192 0.00000 0.01710 0.01666 1.90193 A26 1.55324 0.00071 0.00000 0.02200 0.02251 1.57576 A27 1.63286 0.00136 0.00000 0.00273 0.00287 1.63572 A28 2.11365 -0.00028 0.00000 -0.02355 -0.02379 2.08986 A29 2.08114 0.00004 0.00000 0.00728 0.00687 2.08801 A30 2.00988 0.00025 0.00000 -0.00149 -0.00182 2.00807 D1 -0.05846 -0.00097 0.00000 -0.04146 -0.04148 -0.09994 D2 -3.01532 -0.00039 0.00000 0.00124 0.00121 -3.01411 D3 -2.78641 -0.00029 0.00000 -0.00487 -0.00499 -2.79140 D4 0.53991 0.00030 0.00000 0.03783 0.03770 0.57762 D5 1.92571 -0.00190 0.00000 -0.04673 -0.04692 1.87879 D6 -1.03115 -0.00131 0.00000 -0.00403 -0.00423 -1.03538 D7 1.01904 -0.00065 0.00000 -0.04342 -0.04368 0.97537 D8 -3.12576 -0.00104 0.00000 -0.05715 -0.05705 3.10038 D9 -1.11611 -0.00074 0.00000 -0.05728 -0.05729 -1.17339 D10 -3.06855 -0.00083 0.00000 -0.05644 -0.05671 -3.12526 D11 -0.93018 -0.00123 0.00000 -0.07016 -0.07007 -1.00025 D12 1.07948 -0.00092 0.00000 -0.07030 -0.07032 1.00916 D13 -1.08017 -0.00020 0.00000 -0.04704 -0.04744 -1.12761 D14 1.05821 -0.00059 0.00000 -0.06077 -0.06081 0.99740 D15 3.06787 -0.00028 0.00000 -0.06090 -0.06106 3.00681 D16 -0.00385 -0.00020 0.00000 -0.01812 -0.01823 -0.02208 D17 2.91185 -0.00017 0.00000 -0.01267 -0.01272 2.89913 D18 -2.96163 0.00024 0.00000 0.02399 0.02378 -2.93785 D19 -0.04593 0.00027 0.00000 0.02943 0.02929 -0.01664 D20 2.97972 0.00116 0.00000 0.01057 0.01061 2.99033 D21 -0.62904 -0.00016 0.00000 0.04077 0.04087 -0.58818 D22 0.99201 0.00126 0.00000 0.02117 0.02093 1.01293 D23 0.06681 0.00085 0.00000 0.00332 0.00334 0.07015 D24 2.74123 -0.00047 0.00000 0.03352 0.03360 2.77483 D25 -1.92090 0.00095 0.00000 0.01392 0.01366 -1.90724 D26 -0.72225 -0.00193 0.00000 -0.06468 -0.06449 -0.78673 D27 1.41074 -0.00137 0.00000 -0.05738 -0.05732 1.35342 D28 -2.87535 -0.00074 0.00000 -0.04042 -0.04045 -2.91579 D29 -2.91941 -0.00027 0.00000 -0.04465 -0.04448 -2.96389 D30 -0.78642 0.00029 0.00000 -0.03735 -0.03731 -0.82373 D31 1.21067 0.00092 0.00000 -0.02039 -0.02043 1.19024 D32 1.38019 -0.00139 0.00000 -0.05855 -0.05834 1.32185 D33 -2.77001 -0.00082 0.00000 -0.05125 -0.05118 -2.82118 D34 -0.77291 -0.00019 0.00000 -0.03430 -0.03430 -0.80721 D35 -0.15960 -0.00106 0.00000 0.05466 0.05437 -0.10524 D36 -1.90599 -0.00053 0.00000 0.02606 0.02609 -1.87990 D37 1.67093 -0.00062 0.00000 0.07297 0.07270 1.74363 D38 -1.97531 0.00050 0.00000 0.08015 0.08032 -1.89499 D39 2.56149 0.00103 0.00000 0.05156 0.05204 2.61353 D40 -0.14477 0.00094 0.00000 0.09847 0.09865 -0.04612 D41 1.69415 -0.00071 0.00000 0.00710 0.00686 1.70102 D42 -0.05223 -0.00018 0.00000 -0.02150 -0.02141 -0.07364 D43 -2.75849 -0.00027 0.00000 0.02541 0.02520 -2.73330 Item Value Threshold Converged? Maximum Force 0.015240 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.094504 0.001800 NO RMS Displacement 0.034291 0.001200 NO Predicted change in Energy=-1.319182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268023 1.426389 0.535947 2 6 0 1.225573 0.827749 -0.238564 3 1 0 0.102378 2.485115 0.462452 4 1 0 -0.028589 0.992114 1.469084 5 1 0 1.738210 1.412024 -0.980173 6 6 0 1.361666 -0.556809 -0.277029 7 6 0 0.566416 -1.377163 0.472432 8 1 0 1.961812 -0.988545 -1.056661 9 1 0 0.603085 -2.438821 0.314739 10 1 0 0.218970 -1.077569 1.440142 11 6 0 -1.471287 -0.817877 -0.228757 12 6 0 -1.562649 0.551514 -0.291618 13 1 0 -1.336507 -1.392958 -1.121763 14 1 0 -1.933873 -1.339016 0.588229 15 1 0 -2.150137 1.080012 0.435165 16 1 0 -1.455826 1.046702 -1.235437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369357 0.000000 3 H 1.074123 2.121285 0.000000 4 H 1.071129 2.125088 1.805412 0.000000 5 H 2.111937 1.074318 2.430769 3.049060 0.000000 6 C 2.406254 1.391762 3.374305 2.716777 2.124265 7 C 2.820102 2.408660 3.890067 2.638336 3.356000 8 H 3.352197 2.123736 4.222737 3.776783 2.412173 9 H 3.886006 3.371071 4.951532 3.674621 4.218331 10 H 2.662664 2.731582 3.696239 2.084637 3.789999 11 C 2.940527 3.159309 3.723432 2.870558 3.979693 12 C 2.191261 2.802374 2.660779 2.376455 3.479979 13 H 3.642970 3.503688 4.429399 3.756555 4.164356 14 H 3.535327 3.919254 4.334295 3.136906 4.848948 15 H 2.444919 3.451516 2.654973 2.361712 4.151224 16 H 2.500724 2.869076 2.716590 3.058500 3.224979 6 7 8 9 10 6 C 0.000000 7 C 1.366418 0.000000 8 H 1.074429 2.106248 0.000000 9 H 2.113672 1.073932 2.414577 0.000000 10 H 2.127351 1.070952 3.046219 1.807507 0.000000 11 C 2.845366 2.226365 3.535636 2.688097 2.389484 12 C 3.127332 2.972623 3.921594 3.741681 2.971038 13 H 2.948365 2.482503 3.323657 2.630472 3.013691 14 H 3.495868 2.503259 4.243213 2.778583 2.329988 15 H 3.939437 3.663162 4.838657 4.469554 3.358244 16 H 3.380541 3.589068 3.981764 4.334862 3.804760 11 12 13 14 15 11 C 0.000000 12 C 1.373874 0.000000 13 H 1.070674 2.126324 0.000000 14 H 1.073796 2.118027 1.812133 0.000000 15 H 2.122171 1.073622 3.033413 2.433494 0.000000 16 H 2.119032 1.071176 2.445220 3.040713 1.809444 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 0.385962 1.404363 0.511975 2 6 0 1.278246 0.727630 -0.276061 3 1 0 0.299706 2.471939 0.430834 4 1 0 0.077485 1.002269 1.455627 5 1 0 1.817622 1.264523 -1.034335 6 6 0 1.307855 -0.663559 -0.302805 7 6 0 0.468978 -1.414229 0.471712 8 1 0 1.856426 -1.146690 -1.090239 9 1 0 0.421431 -2.476954 0.324458 10 1 0 0.166348 -1.080436 1.443275 11 6 0 -1.535034 -0.707540 -0.192537 12 6 0 -1.523398 0.664219 -0.267867 13 1 0 -1.463723 -1.299137 -1.082071 14 1 0 -2.018084 -1.184626 0.639381 15 1 0 -2.053142 1.242391 0.465449 16 1 0 -1.399719 1.141414 -1.218870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4623465 3.6237946 2.3580488 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 227.7516877405 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= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998700 -0.000618 -0.001736 -0.050939 Ang= -5.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724153. 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) = -231.602896092 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0017 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 -0.000575413 0.000761795 0.000972176 2 6 0.001346458 0.001204621 -0.000477796 3 1 -0.000228202 0.000149294 -0.000252287 4 1 -0.000040241 0.000506095 -0.000067115 5 1 -0.000507344 0.000124458 -0.000307659 6 6 0.002555464 -0.000134518 -0.001389755 7 6 -0.002392113 -0.002306550 0.001083950 8 1 -0.000119602 0.000150328 -0.000366019 9 1 -0.000356735 -0.000430060 0.000828547 10 1 -0.000081795 0.000127246 -0.000290575 11 6 0.000773496 -0.002130645 0.000590110 12 6 -0.001302401 0.001830893 -0.000560452 13 1 0.000715789 0.000177613 0.000055416 14 1 -0.000390206 -0.000731983 -0.000566913 15 1 0.000568618 0.000229921 0.000517619 16 1 0.000034224 0.000471492 0.000230753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555464 RMS 0.000928897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736683 RMS 0.000639372 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07872 0.00122 0.01350 0.01581 0.02176 Eigenvalues --- 0.02444 0.02852 0.03367 0.04249 0.04373 Eigenvalues --- 0.04668 0.04915 0.05894 0.06656 0.07186 Eigenvalues --- 0.07343 0.08003 0.08151 0.08410 0.08780 Eigenvalues --- 0.08993 0.10094 0.10766 0.15478 0.15695 Eigenvalues --- 0.19360 0.19769 0.20954 0.34747 0.36321 Eigenvalues --- 0.36396 0.36424 0.36487 0.36516 0.36552 Eigenvalues --- 0.36569 0.36677 0.36716 0.36750 0.40325 Eigenvalues --- 0.47480 0.54134 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.58878 0.56060 -0.17940 0.17358 -0.15981 D21 D24 D3 R1 D4 1 0.15549 0.15542 -0.15364 -0.15238 -0.15045 RFO step: Lambda0=7.470752793D-06 Lambda=-8.04573674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06295848 RMS(Int)= 0.00211470 Iteration 2 RMS(Cart)= 0.00262640 RMS(Int)= 0.00066607 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00066607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58771 0.00165 0.00000 0.00549 0.00590 2.59361 R2 2.02980 0.00020 0.00000 0.00125 0.00125 2.03105 R3 2.02414 -0.00025 0.00000 -0.00148 -0.00148 2.02266 R4 4.14088 0.00019 0.00000 0.01859 0.01841 4.15929 R5 2.03017 0.00004 0.00000 0.00030 0.00030 2.03047 R6 2.63005 0.00244 0.00000 0.01124 0.01169 2.64174 R7 2.58216 0.00374 0.00000 0.01236 0.01242 2.59457 R8 2.03038 0.00014 0.00000 0.00068 0.00068 2.03106 R9 2.02944 0.00029 0.00000 0.00130 0.00130 2.03074 R10 2.02381 -0.00020 0.00000 -0.00114 -0.00114 2.02266 R11 4.20722 -0.00050 0.00000 -0.00731 -0.00742 4.19979 R12 2.59625 0.00287 0.00000 0.00923 0.00877 2.60502 R13 2.02328 -0.00005 0.00000 -0.00047 -0.00047 2.02281 R14 2.02918 0.00009 0.00000 -0.00028 -0.00028 2.02890 R15 2.02885 0.00015 0.00000 0.00103 0.00103 2.02989 R16 2.02423 0.00002 0.00000 -0.00058 -0.00058 2.02365 A1 2.09444 0.00015 0.00000 -0.00165 -0.00144 2.09300 A2 2.10497 0.00009 0.00000 0.00473 0.00480 2.10977 A3 1.76812 -0.00041 0.00000 0.01353 0.01210 1.78023 A4 2.00042 -0.00014 0.00000 -0.00242 -0.00252 1.99790 A5 1.81198 -0.00002 0.00000 -0.01261 -0.01165 1.80033 A6 1.50654 0.00021 0.00000 -0.00292 -0.00287 1.50368 A7 2.07871 -0.00033 0.00000 -0.00602 -0.00593 2.07278 A8 2.11638 0.00022 0.00000 0.00679 0.00654 2.12292 A9 2.06610 0.00006 0.00000 -0.00384 -0.00387 2.06223 A10 2.12374 0.00006 0.00000 0.00009 -0.00049 2.12324 A11 2.06510 -0.00023 0.00000 -0.00343 -0.00324 2.06186 A12 2.07355 0.00010 0.00000 0.00178 0.00205 2.07560 A13 2.08644 0.00045 0.00000 0.01155 0.01184 2.09829 A14 2.11353 -0.00004 0.00000 -0.00094 -0.00117 2.11235 A15 1.78147 -0.00055 0.00000 -0.01520 -0.01635 1.76512 A16 2.00458 -0.00028 0.00000 -0.00428 -0.00435 2.00023 A17 1.80631 0.00018 0.00000 -0.00273 -0.00187 1.80445 A18 1.48808 0.00003 0.00000 0.00208 0.00213 1.49021 A19 1.90251 0.00041 0.00000 0.00072 -0.00239 1.90013 A20 1.58334 -0.00034 0.00000 0.01167 0.01318 1.59652 A21 1.60355 -0.00017 0.00000 -0.03006 -0.02892 1.57463 A22 2.10085 -0.00004 0.00000 -0.00223 -0.00220 2.09865 A23 2.08278 0.00023 0.00000 0.01121 0.01144 2.09422 A24 2.01323 -0.00017 0.00000 -0.00178 -0.00189 2.01133 A25 1.90193 0.00040 0.00000 0.01517 0.01198 1.91391 A26 1.57576 -0.00029 0.00000 0.01464 0.01611 1.59186 A27 1.63572 -0.00056 0.00000 -0.03811 -0.03693 1.59879 A28 2.08986 0.00014 0.00000 -0.00344 -0.00348 2.08638 A29 2.08801 0.00015 0.00000 0.01006 0.01048 2.09849 A30 2.00807 -0.00011 0.00000 -0.00364 -0.00372 2.00434 D1 -0.09994 0.00010 0.00000 0.00690 0.00710 -0.09284 D2 -3.01411 0.00038 0.00000 0.02308 0.02371 -2.99040 D3 -2.79140 -0.00013 0.00000 0.00583 0.00559 -2.78581 D4 0.57762 0.00015 0.00000 0.02201 0.02220 0.59982 D5 1.87879 -0.00014 0.00000 0.00010 0.00056 1.87934 D6 -1.03538 0.00014 0.00000 0.01628 0.01717 -1.01821 D7 0.97537 -0.00013 0.00000 -0.11848 -0.11848 0.85689 D8 3.10038 -0.00001 0.00000 -0.11291 -0.11268 2.98770 D9 -1.17339 -0.00016 0.00000 -0.11685 -0.11681 -1.29021 D10 -3.12526 -0.00015 0.00000 -0.11960 -0.11967 3.03825 D11 -1.00025 -0.00002 0.00000 -0.11404 -0.11387 -1.11412 D12 1.00916 -0.00018 0.00000 -0.11798 -0.11800 0.89116 D13 -1.12761 -0.00024 0.00000 -0.12332 -0.12336 -1.25097 D14 0.99740 -0.00012 0.00000 -0.11776 -0.11756 0.87984 D15 3.00681 -0.00027 0.00000 -0.12170 -0.12169 2.88512 D16 -0.02208 0.00025 0.00000 0.01740 0.01736 -0.00472 D17 2.89913 -0.00010 0.00000 0.00940 0.00900 2.90813 D18 -2.93785 0.00057 0.00000 0.03376 0.03415 -2.90370 D19 -0.01664 0.00023 0.00000 0.02576 0.02579 0.00915 D20 2.99033 -0.00022 0.00000 0.00447 0.00392 2.99425 D21 -0.58818 0.00004 0.00000 0.02015 0.02000 -0.56817 D22 1.01293 -0.00027 0.00000 0.01314 0.01234 1.02527 D23 0.07015 0.00016 0.00000 0.01314 0.01299 0.08314 D24 2.77483 0.00043 0.00000 0.02883 0.02907 2.80391 D25 -1.90724 0.00012 0.00000 0.02181 0.02141 -1.88584 D26 -0.78673 0.00004 0.00000 -0.11208 -0.11171 -0.89844 D27 1.35342 -0.00005 0.00000 -0.10946 -0.10914 1.24428 D28 -2.91579 -0.00024 0.00000 -0.11163 -0.11151 -3.02730 D29 -2.96389 -0.00029 0.00000 -0.11708 -0.11697 -3.08085 D30 -0.82373 -0.00038 0.00000 -0.11446 -0.11440 -0.93813 D31 1.19024 -0.00057 0.00000 -0.11663 -0.11677 1.07347 D32 1.32185 -0.00001 0.00000 -0.11310 -0.11294 1.20890 D33 -2.82118 -0.00010 0.00000 -0.11049 -0.11038 -2.93156 D34 -0.80721 -0.00030 0.00000 -0.11266 -0.11275 -0.91996 D35 -0.10524 0.00024 0.00000 0.12849 0.12890 0.02366 D36 -1.87990 0.00027 0.00000 0.10197 0.10258 -1.77732 D37 1.74363 -0.00011 0.00000 0.09607 0.09589 1.83952 D38 -1.89499 0.00040 0.00000 0.11443 0.11503 -1.77996 D39 2.61353 0.00043 0.00000 0.08791 0.08871 2.70224 D40 -0.04612 0.00005 0.00000 0.08200 0.08202 0.03590 D41 1.70102 0.00041 0.00000 0.09696 0.09676 1.79778 D42 -0.07364 0.00044 0.00000 0.07044 0.07044 -0.00321 D43 -2.73330 0.00006 0.00000 0.06454 0.06375 -2.66955 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.201159 0.001800 NO RMS Displacement 0.062823 0.001200 NO Predicted change in Energy=-5.313401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281926 1.446749 0.510788 2 6 0 1.232524 0.816854 -0.252953 3 1 0 0.111041 2.501173 0.391852 4 1 0 -0.002349 1.056495 1.466054 5 1 0 1.732270 1.376821 -1.021844 6 6 0 1.363780 -0.574905 -0.259370 7 6 0 0.551856 -1.378697 0.502071 8 1 0 1.965996 -1.023655 -1.028221 9 1 0 0.579273 -2.446011 0.379999 10 1 0 0.180154 -1.047932 1.449738 11 6 0 -1.454176 -0.823085 -0.276614 12 6 0 -1.580396 0.549268 -0.244660 13 1 0 -1.264474 -1.325647 -1.202493 14 1 0 -1.919569 -1.422638 0.482774 15 1 0 -2.148459 1.010700 0.541613 16 1 0 -1.522130 1.117370 -1.150546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372482 0.000000 3 H 1.074783 2.123777 0.000000 4 H 1.070347 2.130100 1.803846 0.000000 5 H 2.111244 1.074478 2.427156 3.049779 0.000000 6 C 2.418809 1.397949 3.384627 2.739501 2.127530 7 C 2.838324 2.419465 3.906387 2.677045 3.362822 8 H 3.362668 2.127556 4.228697 3.797738 2.411836 9 H 3.906289 3.387278 4.969307 3.712862 4.231857 10 H 2.667473 2.735702 3.704058 2.112389 3.794366 11 C 2.964152 3.147748 3.734628 2.945762 3.943145 12 C 2.201003 2.825631 2.660083 2.382027 3.501802 13 H 3.607334 3.424462 4.367898 3.793244 4.039362 14 H 3.616731 3.936027 4.419043 3.284612 4.841154 15 H 2.469384 3.478500 2.710956 2.337194 4.199822 16 H 2.474497 2.912748 2.638399 3.026555 3.267261 6 7 8 9 10 6 C 0.000000 7 C 1.372987 0.000000 8 H 1.074789 2.113679 0.000000 9 H 2.127271 1.074622 2.434991 0.000000 10 H 2.132083 1.070346 3.054522 1.805066 0.000000 11 C 2.828916 2.222436 3.507523 2.683271 2.387861 12 C 3.151532 2.970043 3.957897 3.745138 2.919172 13 H 2.891507 2.491467 3.249232 2.675612 3.032887 14 H 3.471284 2.471892 4.188068 2.702234 2.341850 15 H 3.935929 3.605896 4.850950 4.406301 3.238069 16 H 3.462147 3.641828 4.094627 4.410912 3.787847 11 12 13 14 15 11 C 0.000000 12 C 1.378515 0.000000 13 H 1.070424 2.128980 0.000000 14 H 1.073650 2.128993 1.810712 0.000000 15 H 2.124686 1.074170 3.046613 2.444787 0.000000 16 H 2.129258 1.070872 2.457116 3.045871 1.807504 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 0.396816 1.425238 0.488588 2 6 0 1.281569 0.721744 -0.289880 3 1 0 0.301486 2.488567 0.364490 4 1 0 0.105476 1.063513 1.452912 5 1 0 1.804306 1.238077 -1.073876 6 6 0 1.309814 -0.675918 -0.287437 7 6 0 0.457706 -1.412418 0.497784 8 1 0 1.860441 -1.173089 -1.065128 9 1 0 0.403787 -2.479648 0.384094 10 1 0 0.132123 -1.048706 1.450334 11 6 0 -1.518471 -0.715570 -0.242723 12 6 0 -1.542567 0.662541 -0.219580 13 1 0 -1.386526 -1.237027 -1.168185 14 1 0 -2.010078 -1.273980 0.531373 15 1 0 -2.057828 1.169957 0.574696 16 1 0 -1.462395 1.218639 -1.131223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4207138 3.6205351 2.3448249 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 227.2003524903 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= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000805 0.000220 -0.000372 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724141. 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) = -231.603098085 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0020 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 0.002148419 -0.001057281 -0.000788371 2 6 -0.001912401 -0.001740735 0.000653652 3 1 0.000318586 -0.000276034 -0.000079531 4 1 -0.000112011 -0.000727730 0.000251081 5 1 0.000152946 -0.000138366 -0.000012627 6 6 -0.001718026 0.000600682 0.002585141 7 6 0.001055664 0.002753483 -0.002555074 8 1 -0.000290656 -0.000026634 0.000181773 9 1 0.000552498 0.000382285 -0.000234582 10 1 0.000456333 0.000453355 0.000291875 11 6 0.001205685 0.002888530 0.000721663 12 6 -0.001334488 -0.002824869 -0.000084602 13 1 -0.000609556 0.000274509 -0.000418975 14 1 -0.000417824 0.000382633 -0.000137908 15 1 -0.000038541 -0.000294235 -0.000033009 16 1 0.000543372 -0.000649593 -0.000340506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888530 RMS 0.001142146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004318035 RMS 0.000834387 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08155 0.00223 0.01390 0.01585 0.02164 Eigenvalues --- 0.02400 0.02856 0.03484 0.04183 0.04317 Eigenvalues --- 0.04674 0.04873 0.05852 0.06612 0.07125 Eigenvalues --- 0.07422 0.08072 0.08166 0.08446 0.08820 Eigenvalues --- 0.09027 0.10053 0.10716 0.15470 0.15655 Eigenvalues --- 0.19650 0.19720 0.20946 0.34920 0.36322 Eigenvalues --- 0.36411 0.36441 0.36491 0.36521 0.36552 Eigenvalues --- 0.36568 0.36683 0.36718 0.36778 0.40679 Eigenvalues --- 0.47939 0.54475 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.58245 0.55940 -0.18770 0.17811 -0.16586 D24 R1 D3 D4 D21 1 0.15944 -0.15892 -0.15735 -0.15321 0.15026 RFO step: Lambda0=1.533163971D-05 Lambda=-2.51169401D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01114789 RMS(Int)= 0.00008129 Iteration 2 RMS(Cart)= 0.00008729 RMS(Int)= 0.00003729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59361 -0.00260 0.00000 -0.00538 -0.00536 2.58826 R2 2.03105 -0.00031 0.00000 -0.00113 -0.00113 2.02991 R3 2.02266 0.00052 0.00000 0.00143 0.00143 2.02410 R4 4.15929 0.00048 0.00000 0.01684 0.01681 4.17610 R5 2.03047 0.00001 0.00000 0.00012 0.00012 2.03059 R6 2.64174 -0.00364 0.00000 -0.00787 -0.00785 2.63389 R7 2.59457 -0.00432 0.00000 -0.00556 -0.00556 2.58901 R8 2.03106 -0.00028 0.00000 -0.00087 -0.00087 2.03019 R9 2.03074 -0.00034 0.00000 -0.00059 -0.00059 2.03015 R10 2.02266 0.00024 0.00000 0.00091 0.00091 2.02357 R11 4.19979 -0.00007 0.00000 -0.03108 -0.03107 4.16873 R12 2.60502 -0.00402 0.00000 -0.00637 -0.00639 2.59863 R13 2.02281 0.00013 0.00000 0.00078 0.00078 2.02359 R14 2.02890 -0.00013 0.00000 0.00011 0.00011 2.02902 R15 2.02989 -0.00013 0.00000 -0.00061 -0.00061 2.02928 R16 2.02365 -0.00003 0.00000 -0.00022 -0.00022 2.02343 A1 2.09300 -0.00030 0.00000 -0.00005 -0.00003 2.09297 A2 2.10977 -0.00003 0.00000 -0.00049 -0.00052 2.10925 A3 1.78023 0.00048 0.00000 -0.00725 -0.00730 1.77292 A4 1.99790 0.00028 0.00000 0.00360 0.00359 2.00149 A5 1.80033 -0.00019 0.00000 0.00344 0.00347 1.80380 A6 1.50368 -0.00014 0.00000 -0.00279 -0.00279 1.50089 A7 2.07278 0.00034 0.00000 0.00339 0.00340 2.07617 A8 2.12292 -0.00033 0.00000 -0.00357 -0.00362 2.11931 A9 2.06223 0.00004 0.00000 0.00234 0.00234 2.06457 A10 2.12324 -0.00015 0.00000 -0.00445 -0.00451 2.11873 A11 2.06186 0.00025 0.00000 0.00255 0.00257 2.06444 A12 2.07560 -0.00010 0.00000 0.00044 0.00045 2.07605 A13 2.09829 -0.00055 0.00000 -0.00454 -0.00456 2.09372 A14 2.11235 -0.00010 0.00000 -0.00434 -0.00449 2.10786 A15 1.76512 0.00082 0.00000 0.00864 0.00865 1.77377 A16 2.00023 0.00035 0.00000 0.00103 0.00096 2.00120 A17 1.80445 -0.00016 0.00000 0.00051 0.00051 1.80495 A18 1.49021 0.00010 0.00000 0.01054 0.01058 1.50079 A19 1.90013 -0.00038 0.00000 0.00453 0.00450 1.90463 A20 1.59652 0.00040 0.00000 0.00725 0.00731 1.60383 A21 1.57463 0.00054 0.00000 0.01280 0.01282 1.58745 A22 2.09865 -0.00008 0.00000 -0.00453 -0.00464 2.09401 A23 2.09422 -0.00032 0.00000 -0.00483 -0.00492 2.08929 A24 2.01133 0.00020 0.00000 -0.00074 -0.00089 2.01045 A25 1.91391 -0.00074 0.00000 -0.00939 -0.00950 1.90441 A26 1.59186 0.00030 0.00000 -0.00130 -0.00123 1.59063 A27 1.59879 0.00045 0.00000 -0.00011 -0.00013 1.59867 A28 2.08638 -0.00004 0.00000 0.00323 0.00322 2.08959 A29 2.09849 -0.00023 0.00000 -0.00385 -0.00389 2.09460 A30 2.00434 0.00033 0.00000 0.00619 0.00617 2.01052 D1 -0.09284 -0.00009 0.00000 0.00137 0.00139 -0.09145 D2 -2.99040 -0.00038 0.00000 -0.00925 -0.00925 -2.99965 D3 -2.78581 -0.00002 0.00000 -0.00739 -0.00739 -2.79320 D4 0.59982 -0.00030 0.00000 -0.01802 -0.01802 0.58179 D5 1.87934 -0.00014 0.00000 0.00046 0.00048 1.87982 D6 -1.01821 -0.00042 0.00000 -0.01017 -0.01016 -1.02837 D7 0.85689 0.00014 0.00000 0.02055 0.02054 0.87742 D8 2.98770 0.00003 0.00000 0.02117 0.02118 3.00888 D9 -1.29021 0.00039 0.00000 0.02731 0.02731 -1.26290 D10 3.03825 -0.00007 0.00000 0.01880 0.01879 3.05704 D11 -1.11412 -0.00018 0.00000 0.01942 0.01943 -1.09468 D12 0.89116 0.00018 0.00000 0.02556 0.02556 0.91672 D13 -1.25097 0.00017 0.00000 0.02198 0.02196 -1.22902 D14 0.87984 0.00007 0.00000 0.02260 0.02260 0.90244 D15 2.88512 0.00043 0.00000 0.02874 0.02873 2.91385 D16 -0.00472 0.00014 0.00000 0.00989 0.00991 0.00518 D17 2.90813 0.00014 0.00000 0.00267 0.00269 2.91082 D18 -2.90370 -0.00018 0.00000 -0.00083 -0.00081 -2.90451 D19 0.00915 -0.00018 0.00000 -0.00804 -0.00803 0.00113 D20 2.99425 0.00040 0.00000 0.00539 0.00539 2.99963 D21 -0.56817 -0.00033 0.00000 -0.01616 -0.01611 -0.58429 D22 1.02527 0.00027 0.00000 0.00066 0.00069 1.02596 D23 0.08314 0.00035 0.00000 0.01240 0.01239 0.09553 D24 2.80391 -0.00038 0.00000 -0.00915 -0.00911 2.79479 D25 -1.88584 0.00022 0.00000 0.00768 0.00769 -1.87815 D26 -0.89844 -0.00025 0.00000 0.00850 0.00854 -0.88990 D27 1.24428 -0.00026 0.00000 0.00778 0.00778 1.25205 D28 -3.02730 -0.00004 0.00000 0.00755 0.00755 -3.01975 D29 -3.08085 0.00007 0.00000 0.00961 0.00965 -3.07120 D30 -0.93813 0.00006 0.00000 0.00889 0.00889 -0.92925 D31 1.07347 0.00028 0.00000 0.00866 0.00866 1.08213 D32 1.20890 -0.00031 0.00000 0.00618 0.00624 1.21514 D33 -2.93156 -0.00032 0.00000 0.00546 0.00548 -2.92609 D34 -0.91996 -0.00011 0.00000 0.00522 0.00525 -0.91471 D35 0.02366 -0.00017 0.00000 -0.01629 -0.01627 0.00739 D36 -1.77732 -0.00003 0.00000 -0.01002 -0.00999 -1.78732 D37 1.83952 -0.00024 0.00000 -0.02490 -0.02489 1.81463 D38 -1.77996 -0.00037 0.00000 -0.02626 -0.02623 -1.80619 D39 2.70224 -0.00024 0.00000 -0.01999 -0.01995 2.68229 D40 0.03590 -0.00044 0.00000 -0.03487 -0.03484 0.00105 D41 1.79778 0.00010 0.00000 0.00038 0.00036 1.79814 D42 -0.00321 0.00024 0.00000 0.00664 0.00663 0.00343 D43 -2.66955 0.00003 0.00000 -0.00823 -0.00826 -2.67781 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.036080 0.001800 NO RMS Displacement 0.011177 0.001200 NO Predicted change in Energy=-1.193926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285891 1.441233 0.518478 2 6 0 1.229743 0.817801 -0.253796 3 1 0 0.117121 2.496563 0.410473 4 1 0 -0.000823 1.037403 1.468206 5 1 0 1.730396 1.381406 -1.019525 6 6 0 1.360671 -0.569805 -0.262518 7 6 0 0.546429 -1.368282 0.496736 8 1 0 1.957775 -1.019943 -1.033899 9 1 0 0.577458 -2.435334 0.375982 10 1 0 0.188226 -1.036731 1.449856 11 6 0 -1.449513 -0.824316 -0.269252 12 6 0 -1.580972 0.544416 -0.252357 13 1 0 -1.272270 -1.333433 -1.194495 14 1 0 -1.922598 -1.413761 0.493374 15 1 0 -2.153175 1.014804 0.525117 16 1 0 -1.507092 1.100841 -1.164193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369647 0.000000 3 H 1.074183 2.120713 0.000000 4 H 1.071105 2.127865 1.806062 0.000000 5 H 2.110836 1.074544 2.427164 3.050289 0.000000 6 C 2.410266 1.393796 3.376676 2.726204 2.125319 7 C 2.821653 2.410223 3.889572 2.651520 3.355833 8 H 3.355959 2.125063 4.223746 3.785408 2.412133 9 H 3.890127 3.377126 4.953454 3.686090 4.224241 10 H 2.649021 2.725157 3.683686 2.082813 3.784643 11 C 2.960550 3.142482 3.734247 2.929754 3.942073 12 C 2.209897 2.823979 2.670907 2.387518 3.500609 13 H 3.613989 3.431149 4.378949 3.785157 4.051786 14 H 3.609577 3.933877 4.411118 3.263698 4.842127 15 H 2.476070 3.477017 2.713484 2.350010 4.195526 16 H 2.482345 2.898137 2.658134 3.033545 3.252841 6 7 8 9 10 6 C 0.000000 7 C 1.370045 0.000000 8 H 1.074331 2.110944 0.000000 9 H 2.121628 1.074311 2.428245 0.000000 10 H 2.127175 1.070828 3.049693 1.805767 0.000000 11 C 2.821694 2.205996 3.497509 2.668392 2.383828 12 C 3.145609 2.957260 3.947247 3.732631 2.920208 13 H 2.895529 2.483775 3.249194 2.664972 3.035403 14 H 3.473254 2.469448 4.188670 2.703271 2.347890 15 H 3.934268 3.601078 4.844650 4.402505 3.247475 16 H 3.439206 3.615550 4.064481 4.384292 3.778434 11 12 13 14 15 11 C 0.000000 12 C 1.375134 0.000000 13 H 1.070836 2.123497 0.000000 14 H 1.073710 2.123035 1.810602 0.000000 15 H 2.123328 1.073846 3.040933 2.439693 0.000000 16 H 2.123785 1.070753 2.445762 3.040295 1.810688 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 0.431897 1.410908 0.493307 2 6 0 1.294558 0.693594 -0.292320 3 1 0 0.362218 2.476589 0.377822 4 1 0 0.129157 1.044371 1.453133 5 1 0 1.829545 1.200266 -1.074444 6 6 0 1.292283 -0.700197 -0.289224 7 6 0 0.422664 -1.410729 0.495589 8 1 0 1.826417 -1.211857 -1.068385 9 1 0 0.349060 -2.476841 0.385440 10 1 0 0.119011 -1.038416 1.452589 11 6 0 -1.528816 -0.684910 -0.233334 12 6 0 -1.528687 0.690214 -0.228049 13 1 0 -1.421572 -1.216433 -1.156737 14 1 0 -2.038901 -1.219965 0.545371 15 1 0 -2.035972 1.219701 0.556459 16 1 0 -1.422356 1.229309 -1.147060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511463 3.6268273 2.3578256 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 227.6516140633 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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000814 -0.000246 0.010672 Ang= 1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724156. 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) = -231.603203978 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595699 0.000345354 0.000148366 2 6 0.000470275 0.000082814 -0.000036564 3 1 -0.000035123 0.000094805 0.000114002 4 1 0.000056664 0.000104501 -0.000229918 5 1 -0.000016476 0.000018431 0.000090352 6 6 -0.000054308 -0.000123840 -0.000371154 7 6 -0.000098189 -0.000311280 0.000179592 8 1 0.000071546 -0.000101401 -0.000023554 9 1 0.000013370 0.000001686 0.000030638 10 1 0.000023349 -0.000135972 0.000008189 11 6 0.000215489 -0.000960895 0.000120686 12 6 0.000210017 0.001090244 0.000115712 13 1 -0.000068287 -0.000035319 0.000031444 14 1 -0.000074355 -0.000115417 -0.000053062 15 1 0.000015197 0.000056791 -0.000091773 16 1 -0.000133468 -0.000010503 -0.000032954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090244 RMS 0.000267916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182938 RMS 0.000173515 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08254 0.00195 0.01362 0.01593 0.02163 Eigenvalues --- 0.02511 0.02851 0.03365 0.04200 0.04294 Eigenvalues --- 0.04692 0.04906 0.05984 0.06658 0.07143 Eigenvalues --- 0.07333 0.08074 0.08136 0.08423 0.08795 Eigenvalues --- 0.08989 0.10013 0.10726 0.15474 0.15677 Eigenvalues --- 0.19655 0.19780 0.20967 0.35379 0.36321 Eigenvalues --- 0.36415 0.36473 0.36509 0.36542 0.36553 Eigenvalues --- 0.36568 0.36685 0.36722 0.36843 0.40932 Eigenvalues --- 0.48138 0.54813 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D21 1 0.60054 0.54993 -0.19346 0.18204 0.15672 R1 D43 D24 D3 D4 1 -0.15646 -0.15297 0.15277 -0.14530 -0.14207 RFO step: Lambda0=1.765084133D-06 Lambda=-1.22937609D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503429 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58826 0.00057 0.00000 0.00064 0.00064 2.58889 R2 2.02991 0.00009 0.00000 0.00022 0.00022 2.03013 R3 2.02410 -0.00026 0.00000 -0.00074 -0.00074 2.02336 R4 4.17610 -0.00013 0.00000 0.00044 0.00044 4.17654 R5 2.03059 -0.00006 0.00000 -0.00016 -0.00016 2.03043 R6 2.63389 0.00059 0.00000 0.00156 0.00157 2.63546 R7 2.58901 0.00038 0.00000 0.00005 0.00005 2.58906 R8 2.03019 0.00010 0.00000 0.00029 0.00029 2.03048 R9 2.03015 0.00000 0.00000 -0.00004 -0.00004 2.03012 R10 2.02357 -0.00004 0.00000 -0.00015 -0.00015 2.02342 R11 4.16873 0.00000 0.00000 0.00725 0.00725 4.17598 R12 2.59863 0.00118 0.00000 0.00185 0.00185 2.60048 R13 2.02359 -0.00002 0.00000 -0.00012 -0.00012 2.02347 R14 2.02902 0.00006 0.00000 0.00014 0.00014 2.02916 R15 2.02928 -0.00005 0.00000 -0.00018 -0.00018 2.02909 R16 2.02343 0.00001 0.00000 0.00007 0.00007 2.02350 A1 2.09297 0.00011 0.00000 0.00116 0.00116 2.09413 A2 2.10925 -0.00005 0.00000 -0.00051 -0.00051 2.10873 A3 1.77292 -0.00011 0.00000 -0.00047 -0.00048 1.77245 A4 2.00149 -0.00004 0.00000 -0.00046 -0.00046 2.00103 A5 1.80380 0.00011 0.00000 0.00134 0.00135 1.80515 A6 1.50089 -0.00002 0.00000 -0.00156 -0.00156 1.49933 A7 2.07617 -0.00013 0.00000 -0.00079 -0.00079 2.07538 A8 2.11931 0.00014 0.00000 0.00097 0.00096 2.12027 A9 2.06457 -0.00002 0.00000 -0.00028 -0.00028 2.06429 A10 2.11873 0.00011 0.00000 0.00150 0.00149 2.12023 A11 2.06444 0.00000 0.00000 -0.00021 -0.00022 2.06422 A12 2.07605 -0.00010 0.00000 -0.00070 -0.00071 2.07535 A13 2.09372 0.00006 0.00000 0.00008 0.00008 2.09380 A14 2.10786 0.00000 0.00000 0.00090 0.00090 2.10876 A15 1.77377 -0.00013 0.00000 -0.00024 -0.00025 1.77352 A16 2.00120 -0.00006 0.00000 -0.00029 -0.00029 2.00091 A17 1.80495 0.00008 0.00000 0.00025 0.00025 1.80521 A18 1.50079 0.00006 0.00000 -0.00165 -0.00165 1.49915 A19 1.90463 0.00006 0.00000 0.00045 0.00043 1.90506 A20 1.60383 -0.00001 0.00000 -0.00258 -0.00257 1.60126 A21 1.58745 -0.00001 0.00000 0.00150 0.00151 1.58897 A22 2.09401 -0.00007 0.00000 -0.00001 0.00000 2.09400 A23 2.08929 0.00010 0.00000 0.00088 0.00088 2.09017 A24 2.01045 -0.00005 0.00000 -0.00066 -0.00066 2.00979 A25 1.90441 0.00007 0.00000 0.00036 0.00034 1.90475 A26 1.59063 -0.00006 0.00000 -0.00262 -0.00261 1.58802 A27 1.59867 0.00005 0.00000 0.00289 0.00290 1.60156 A28 2.08959 0.00008 0.00000 0.00099 0.00099 2.09058 A29 2.09460 -0.00007 0.00000 -0.00073 -0.00073 2.09387 A30 2.01052 -0.00004 0.00000 -0.00059 -0.00059 2.00993 D1 -0.09145 -0.00002 0.00000 -0.00098 -0.00098 -0.09243 D2 -2.99965 0.00003 0.00000 -0.00038 -0.00038 -3.00003 D3 -2.79320 -0.00003 0.00000 -0.00136 -0.00136 -2.79456 D4 0.58179 0.00002 0.00000 -0.00076 -0.00076 0.58103 D5 1.87982 0.00008 0.00000 0.00090 0.00090 1.88072 D6 -1.02837 0.00013 0.00000 0.00149 0.00150 -1.02687 D7 0.87742 -0.00011 0.00000 0.00714 0.00714 0.88456 D8 3.00888 -0.00004 0.00000 0.00719 0.00719 3.01608 D9 -1.26290 -0.00008 0.00000 0.00660 0.00660 -1.25630 D10 3.05704 0.00000 0.00000 0.00878 0.00878 3.06582 D11 -1.09468 0.00007 0.00000 0.00883 0.00883 -1.08585 D12 0.91672 0.00004 0.00000 0.00824 0.00824 0.92496 D13 -1.22902 -0.00005 0.00000 0.00799 0.00799 -1.22103 D14 0.90244 0.00002 0.00000 0.00804 0.00804 0.91048 D15 2.91385 -0.00001 0.00000 0.00745 0.00745 2.92129 D16 0.00518 -0.00013 0.00000 -0.00475 -0.00475 0.00043 D17 2.91082 -0.00007 0.00000 -0.00206 -0.00206 2.90876 D18 -2.90451 -0.00007 0.00000 -0.00409 -0.00409 -2.90860 D19 0.00113 -0.00001 0.00000 -0.00140 -0.00140 -0.00028 D20 2.99963 0.00003 0.00000 -0.00019 -0.00019 2.99944 D21 -0.58429 0.00002 0.00000 0.00153 0.00153 -0.58276 D22 1.02596 0.00000 0.00000 -0.00036 -0.00037 1.02559 D23 0.09553 -0.00004 0.00000 -0.00297 -0.00297 0.09256 D24 2.79479 -0.00006 0.00000 -0.00125 -0.00124 2.79355 D25 -1.87815 -0.00007 0.00000 -0.00314 -0.00314 -1.88129 D26 -0.88990 0.00012 0.00000 0.01003 0.01003 -0.87988 D27 1.25205 0.00005 0.00000 0.00902 0.00902 1.26108 D28 -3.01975 0.00000 0.00000 0.00834 0.00834 -3.01141 D29 -3.07120 0.00008 0.00000 0.00994 0.00994 -3.06126 D30 -0.92925 0.00001 0.00000 0.00894 0.00894 -0.92031 D31 1.08213 -0.00004 0.00000 0.00826 0.00826 1.09039 D32 1.21514 0.00012 0.00000 0.01061 0.01061 1.22575 D33 -2.92609 0.00006 0.00000 0.00961 0.00961 -2.91648 D34 -0.91471 0.00000 0.00000 0.00892 0.00892 -0.90579 D35 0.00739 -0.00005 0.00000 -0.00995 -0.00996 -0.00256 D36 -1.78732 -0.00005 0.00000 -0.00740 -0.00740 -1.79472 D37 1.81463 0.00003 0.00000 -0.00644 -0.00645 1.80818 D38 -1.80619 -0.00005 0.00000 -0.00701 -0.00701 -1.81320 D39 2.68229 -0.00005 0.00000 -0.00446 -0.00446 2.67783 D40 0.00105 0.00003 0.00000 -0.00350 -0.00350 -0.00245 D41 1.79814 0.00003 0.00000 -0.00735 -0.00736 1.79078 D42 0.00343 0.00002 0.00000 -0.00480 -0.00480 -0.00137 D43 -2.67781 0.00010 0.00000 -0.00384 -0.00385 -2.68166 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.015028 0.001800 NO RMS Displacement 0.005033 0.001200 NO Predicted change in Energy=-5.279379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284824 1.442114 0.519826 2 6 0 1.230117 0.819240 -0.251734 3 1 0 0.116628 2.497944 0.414717 4 1 0 -0.004505 1.035958 1.467327 5 1 0 1.732174 1.384451 -1.015235 6 6 0 1.360868 -0.569189 -0.263893 7 6 0 0.549321 -1.370905 0.494880 8 1 0 1.958179 -1.017367 -1.036467 9 1 0 0.580881 -2.437511 0.370552 10 1 0 0.191659 -1.043058 1.449392 11 6 0 -1.452391 -0.824537 -0.265375 12 6 0 -1.580486 0.545567 -0.255741 13 1 0 -1.278395 -1.339153 -1.188119 14 1 0 -1.924758 -1.409386 0.501326 15 1 0 -2.153021 1.022266 0.517499 16 1 0 -1.503827 1.096426 -1.170767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369984 0.000000 3 H 1.074297 2.121806 0.000000 4 H 1.070716 2.127540 1.805564 0.000000 5 H 2.110582 1.074457 2.427883 3.049691 0.000000 6 C 2.411934 1.394625 3.378750 2.727244 2.125816 7 C 2.825536 2.411981 3.893795 2.654311 3.357317 8 H 3.357263 2.125796 4.225478 3.786457 2.412522 9 H 3.893767 3.378636 4.957439 3.689252 4.225314 10 H 2.654967 2.727706 3.689834 2.088327 3.786868 11 C 2.961785 3.146116 3.736741 2.925761 3.947578 12 C 2.210132 2.823899 2.672356 2.386035 3.500610 13 H 3.618864 3.439202 4.386170 3.783562 4.063426 14 H 3.607444 3.935368 4.409308 3.255801 4.845476 15 H 2.473736 3.475423 2.709151 2.349145 4.192277 16 H 2.485333 2.897569 2.665313 3.034990 3.252515 6 7 8 9 10 6 C 0.000000 7 C 1.370071 0.000000 8 H 1.074484 2.110662 0.000000 9 H 2.121681 1.074292 2.427645 0.000000 10 H 2.127663 1.070747 3.049713 1.805517 0.000000 11 C 2.824825 2.209833 3.501965 2.672131 2.385598 12 C 3.145522 2.961820 3.946447 3.736643 2.927747 13 H 2.900474 2.484762 3.256065 2.663222 3.034007 14 H 3.476613 2.474387 4.194722 2.711525 2.347818 15 H 3.935825 3.609769 4.845295 4.412014 3.260600 16 H 3.435575 3.616285 4.058527 4.382965 3.783820 11 12 13 14 15 11 C 0.000000 12 C 1.376113 0.000000 13 H 1.070775 2.124325 0.000000 14 H 1.073783 2.124504 1.810233 0.000000 15 H 2.124725 1.073750 3.041447 2.442396 0.000000 16 H 2.124259 1.070792 2.446050 3.041738 1.810302 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 0.428924 1.412375 0.494595 2 6 0 1.294031 0.696795 -0.290511 3 1 0 0.358339 2.478427 0.382046 4 1 0 0.123994 1.043263 1.452303 5 1 0 1.829751 1.205776 -1.070511 6 6 0 1.293480 -0.697829 -0.290901 7 6 0 0.427394 -1.413160 0.493503 8 1 0 1.828617 -1.206746 -1.071380 9 1 0 0.355835 -2.479011 0.379728 10 1 0 0.123552 -1.045064 1.451983 11 6 0 -1.530653 -0.687206 -0.229273 12 6 0 -1.529236 0.688905 -0.231272 13 1 0 -1.426453 -1.223676 -1.150089 14 1 0 -2.038596 -1.218505 0.553495 15 1 0 -2.037019 1.223887 0.549041 16 1 0 -1.421663 1.222367 -1.153465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441205 3.6234720 2.3539460 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 227.5333334948 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000149 -0.000112 -0.000786 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208203 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029694 -0.000063380 -0.000060250 2 6 0.000027160 -0.000036485 0.000080523 3 1 0.000024459 -0.000011876 -0.000029446 4 1 -0.000023529 -0.000022759 0.000046275 5 1 0.000005459 -0.000010320 -0.000018319 6 6 -0.000095632 0.000012699 0.000010250 7 6 0.000116300 0.000076387 -0.000015700 8 1 -0.000011062 0.000017324 -0.000004880 9 1 0.000006965 0.000003477 -0.000016717 10 1 -0.000033711 0.000032105 0.000017317 11 6 -0.000118073 0.000296396 -0.000004031 12 6 0.000017425 -0.000293769 -0.000020960 13 1 0.000059161 0.000014891 -0.000017094 14 1 -0.000004163 0.000032917 0.000006152 15 1 0.000022638 -0.000035241 0.000037835 16 1 -0.000023090 -0.000012365 -0.000010954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296396 RMS 0.000072549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348174 RMS 0.000045779 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08244 0.00198 0.01336 0.01583 0.02170 Eigenvalues --- 0.02467 0.02837 0.03292 0.04181 0.04291 Eigenvalues --- 0.04678 0.04873 0.05990 0.06654 0.07108 Eigenvalues --- 0.07297 0.08057 0.08121 0.08425 0.08789 Eigenvalues --- 0.08981 0.10004 0.10730 0.15493 0.15675 Eigenvalues --- 0.19631 0.19847 0.20970 0.35467 0.36321 Eigenvalues --- 0.36415 0.36474 0.36515 0.36548 0.36555 Eigenvalues --- 0.36567 0.36686 0.36724 0.36864 0.41192 Eigenvalues --- 0.48360 0.54950 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D21 1 -0.60575 -0.54910 0.19530 -0.17491 -0.15805 R1 D43 D24 D3 D4 1 0.15483 0.15347 -0.15284 0.14547 0.14306 RFO step: Lambda0=1.351323384D-07 Lambda=-8.49422473D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108191 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58889 -0.00007 0.00000 0.00010 0.00010 2.58899 R2 2.03013 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R3 2.02336 0.00006 0.00000 0.00016 0.00016 2.02352 R4 4.17654 0.00001 0.00000 -0.00139 -0.00139 4.17516 R5 2.03043 0.00001 0.00000 0.00003 0.00003 2.03046 R6 2.63546 -0.00014 0.00000 -0.00038 -0.00038 2.63508 R7 2.58906 -0.00012 0.00000 -0.00009 -0.00009 2.58896 R8 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R9 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R10 2.02342 0.00004 0.00000 0.00008 0.00008 2.02349 R11 4.17598 0.00003 0.00000 -0.00027 -0.00027 4.17571 R12 2.60048 -0.00035 0.00000 -0.00052 -0.00052 2.59995 R13 2.02347 0.00002 0.00000 0.00003 0.00003 2.02350 R14 2.02916 -0.00001 0.00000 -0.00004 -0.00004 2.02912 R15 2.02909 0.00000 0.00000 0.00004 0.00004 2.02913 R16 2.02350 0.00000 0.00000 0.00001 0.00001 2.02352 A1 2.09413 -0.00003 0.00000 -0.00041 -0.00041 2.09372 A2 2.10873 0.00001 0.00000 0.00003 0.00003 2.10877 A3 1.77245 0.00004 0.00000 0.00064 0.00064 1.77309 A4 2.00103 0.00001 0.00000 0.00003 0.00003 2.00107 A5 1.80515 -0.00001 0.00000 -0.00014 -0.00014 1.80500 A6 1.49933 -0.00002 0.00000 0.00034 0.00034 1.49967 A7 2.07538 0.00003 0.00000 0.00008 0.00008 2.07546 A8 2.12027 -0.00004 0.00000 -0.00018 -0.00018 2.12009 A9 2.06429 0.00000 0.00000 -0.00002 -0.00002 2.06427 A10 2.12023 -0.00002 0.00000 -0.00014 -0.00014 2.12009 A11 2.06422 0.00000 0.00000 0.00004 0.00004 2.06426 A12 2.07535 0.00003 0.00000 0.00015 0.00015 2.07549 A13 2.09380 -0.00002 0.00000 -0.00008 -0.00008 2.09372 A14 2.10876 0.00001 0.00000 0.00006 0.00006 2.10882 A15 1.77352 0.00003 0.00000 -0.00032 -0.00032 1.77320 A16 2.00091 0.00001 0.00000 0.00015 0.00015 2.00106 A17 1.80521 -0.00001 0.00000 0.00000 0.00000 1.80521 A18 1.49915 -0.00002 0.00000 0.00005 0.00005 1.49920 A19 1.90506 0.00000 0.00000 -0.00026 -0.00026 1.90480 A20 1.60126 -0.00001 0.00000 0.00017 0.00017 1.60143 A21 1.58897 0.00000 0.00000 -0.00029 -0.00029 1.58868 A22 2.09400 0.00001 0.00000 0.00002 0.00002 2.09402 A23 2.09017 -0.00002 0.00000 -0.00013 -0.00013 2.09004 A24 2.00979 0.00002 0.00000 0.00030 0.00030 2.01009 A25 1.90475 -0.00001 0.00000 0.00025 0.00025 1.90500 A26 1.58802 0.00001 0.00000 0.00048 0.00048 1.58850 A27 1.60156 0.00001 0.00000 0.00004 0.00004 1.60161 A28 2.09058 -0.00002 0.00000 -0.00055 -0.00055 2.09003 A29 2.09387 0.00000 0.00000 0.00012 0.00012 2.09399 A30 2.00993 0.00002 0.00000 0.00010 0.00010 2.01003 D1 -0.09243 -0.00001 0.00000 -0.00014 -0.00014 -0.09257 D2 -3.00003 0.00000 0.00000 0.00046 0.00046 -2.99957 D3 -2.79456 0.00000 0.00000 0.00075 0.00075 -2.79381 D4 0.58103 0.00001 0.00000 0.00135 0.00135 0.58238 D5 1.88072 -0.00001 0.00000 -0.00006 -0.00006 1.88067 D6 -1.02687 0.00001 0.00000 0.00054 0.00054 -1.02633 D7 0.88456 0.00002 0.00000 -0.00183 -0.00183 0.88273 D8 3.01608 -0.00001 0.00000 -0.00217 -0.00217 3.01391 D9 -1.25630 0.00001 0.00000 -0.00204 -0.00204 -1.25834 D10 3.06582 0.00000 0.00000 -0.00207 -0.00207 3.06375 D11 -1.08585 -0.00003 0.00000 -0.00240 -0.00240 -1.08825 D12 0.92496 -0.00001 0.00000 -0.00228 -0.00228 0.92268 D13 -1.22103 0.00001 0.00000 -0.00196 -0.00196 -1.22299 D14 0.91048 -0.00002 0.00000 -0.00229 -0.00229 0.90819 D15 2.92129 0.00000 0.00000 -0.00217 -0.00217 2.91912 D16 0.00043 -0.00002 0.00000 -0.00039 -0.00039 0.00004 D17 2.90876 -0.00001 0.00000 -0.00014 -0.00014 2.90861 D18 -2.90860 -0.00001 0.00000 0.00019 0.00019 -2.90841 D19 -0.00028 0.00000 0.00000 0.00044 0.00044 0.00016 D20 2.99944 0.00000 0.00000 0.00022 0.00022 2.99965 D21 -0.58276 0.00002 0.00000 0.00060 0.00060 -0.58216 D22 1.02559 0.00001 0.00000 0.00048 0.00048 1.02607 D23 0.09256 0.00000 0.00000 -0.00002 -0.00002 0.09254 D24 2.79355 0.00001 0.00000 0.00036 0.00036 2.79391 D25 -1.88129 0.00000 0.00000 0.00024 0.00024 -1.88105 D26 -0.87988 -0.00002 0.00000 -0.00202 -0.00202 -0.88190 D27 1.26108 -0.00002 0.00000 -0.00200 -0.00200 1.25908 D28 -3.01141 0.00000 0.00000 -0.00170 -0.00170 -3.01312 D29 -3.06126 -0.00001 0.00000 -0.00179 -0.00179 -3.06305 D30 -0.92031 0.00000 0.00000 -0.00177 -0.00177 -0.92208 D31 1.09039 0.00002 0.00000 -0.00147 -0.00147 1.08891 D32 1.22575 -0.00002 0.00000 -0.00196 -0.00196 1.22379 D33 -2.91648 -0.00001 0.00000 -0.00194 -0.00194 -2.91842 D34 -0.90579 0.00001 0.00000 -0.00164 -0.00164 -0.90743 D35 -0.00256 0.00000 0.00000 0.00210 0.00210 -0.00046 D36 -1.79472 0.00001 0.00000 0.00160 0.00160 -1.79312 D37 1.80818 0.00001 0.00000 0.00239 0.00239 1.81057 D38 -1.81320 0.00001 0.00000 0.00205 0.00206 -1.81114 D39 2.67783 0.00003 0.00000 0.00155 0.00155 2.67938 D40 -0.00245 0.00003 0.00000 0.00234 0.00234 -0.00012 D41 1.79078 -0.00001 0.00000 0.00151 0.00151 1.79229 D42 -0.00137 0.00001 0.00000 0.00101 0.00101 -0.00037 D43 -2.68166 0.00001 0.00000 0.00180 0.00180 -2.67986 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003694 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-3.571540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284682 1.441879 0.519229 2 6 0 1.230274 0.818853 -0.251933 3 1 0 0.116569 2.497632 0.413306 4 1 0 -0.004159 1.036517 1.467315 5 1 0 1.732274 1.383742 -1.015732 6 6 0 1.360786 -0.569401 -0.263686 7 6 0 0.549068 -1.370582 0.495378 8 1 0 1.958185 -1.017913 -1.035974 9 1 0 0.580549 -2.437244 0.371539 10 1 0 0.191016 -1.042098 1.449570 11 6 0 -1.452016 -0.824300 -0.266180 12 6 0 -1.580420 0.545485 -0.254922 13 1 0 -1.277029 -1.337720 -1.189421 14 1 0 -1.924586 -1.410077 0.499658 15 1 0 -2.152733 1.020648 0.519454 16 1 0 -1.505192 1.097439 -1.169414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370035 0.000000 3 H 1.074289 2.121598 0.000000 4 H 1.070802 2.127678 1.805650 0.000000 5 H 2.110689 1.074473 2.427633 3.049801 0.000000 6 C 2.411680 1.394425 3.378326 2.727345 2.125639 7 C 2.824961 2.411668 3.893183 2.654213 3.357042 8 H 3.357058 2.125626 4.225046 3.786546 2.412342 9 H 3.893192 3.378317 4.956816 3.689122 4.225035 10 H 2.654138 2.727326 3.689048 2.087833 3.786541 11 C 2.961174 3.145606 3.735960 2.926420 3.946769 12 C 2.209397 2.823958 2.671550 2.385752 3.500778 13 H 3.617263 3.437478 4.384151 3.783576 4.061087 14 H 3.607617 3.935245 4.409531 3.257333 4.845044 15 H 2.473546 3.475701 2.709702 2.348417 4.193079 16 H 2.484713 2.898647 2.663767 3.034659 3.253732 6 7 8 9 10 6 C 0.000000 7 C 1.370021 0.000000 8 H 1.074466 2.110693 0.000000 9 H 2.121584 1.074288 2.427647 0.000000 10 H 2.127687 1.070787 3.049819 1.805636 0.000000 11 C 2.824330 2.209690 3.501362 2.672001 2.385537 12 C 3.145432 2.961247 3.946641 3.736162 2.926380 13 H 2.899201 2.484805 3.254601 2.663858 3.034275 14 H 3.476075 2.473972 4.193788 2.710569 2.348087 15 H 3.935274 3.608087 4.845073 4.410184 3.257790 16 H 3.436936 3.616994 4.060480 4.383929 3.783361 11 12 13 14 15 11 C 0.000000 12 C 1.375837 0.000000 13 H 1.070791 2.124099 0.000000 14 H 1.073762 2.124162 1.810401 0.000000 15 H 2.124161 1.073769 3.041219 2.441489 0.000000 16 H 2.124087 1.070799 2.445907 3.041272 1.810382 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 0.427671 1.412470 0.494135 2 6 0 1.293641 0.697404 -0.290577 3 1 0 0.356368 2.478386 0.380841 4 1 0 0.123529 1.043816 1.452367 5 1 0 1.828941 1.206514 -1.070803 6 6 0 1.293904 -0.697021 -0.290655 7 6 0 0.428182 -1.412492 0.493938 8 1 0 1.829522 -1.205827 -1.070850 9 1 0 0.357341 -2.478430 0.380576 10 1 0 0.123680 -1.044017 1.452108 11 6 0 -1.529765 -0.688080 -0.230217 12 6 0 -1.529661 0.687757 -0.230487 13 1 0 -1.424030 -1.223316 -1.151595 14 1 0 -2.037671 -1.220718 0.551635 15 1 0 -2.037779 1.220770 0.550981 16 1 0 -1.423736 1.222591 -1.152084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454953 3.6240716 2.3545709 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 227.5549321181 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000037 -0.000350 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208553 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000075 -0.000008096 -0.000009998 2 6 -0.000002544 0.000019191 0.000006812 3 1 0.000006976 0.000002829 0.000004899 4 1 -0.000006487 -0.000001708 -0.000012252 5 1 -0.000001111 -0.000001195 0.000000909 6 6 -0.000001029 -0.000009346 0.000012533 7 6 -0.000008960 -0.000000457 -0.000005615 8 1 -0.000004040 -0.000004262 -0.000004487 9 1 0.000001432 -0.000002107 0.000002289 10 1 0.000005009 0.000002396 -0.000001554 11 6 0.000022005 -0.000044666 0.000002357 12 6 -0.000015458 0.000054030 0.000011011 13 1 0.000001096 -0.000002618 -0.000001557 14 1 0.000001640 -0.000007642 -0.000003214 15 1 0.000004334 0.000004945 -0.000002729 16 1 -0.000002938 -0.000001295 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054030 RMS 0.000012273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054979 RMS 0.000007117 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08420 0.00108 0.01372 0.01592 0.02166 Eigenvalues --- 0.02374 0.02822 0.03258 0.04159 0.04300 Eigenvalues --- 0.04695 0.04858 0.06001 0.06651 0.07079 Eigenvalues --- 0.07285 0.08037 0.08130 0.08430 0.08790 Eigenvalues --- 0.08992 0.09985 0.10725 0.15494 0.15671 Eigenvalues --- 0.19627 0.19873 0.20962 0.35534 0.36320 Eigenvalues --- 0.36416 0.36476 0.36520 0.36552 0.36564 Eigenvalues --- 0.36568 0.36687 0.36726 0.36898 0.41303 Eigenvalues --- 0.48666 0.55138 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D21 1 0.60335 0.54982 -0.20099 0.17290 0.15684 D43 R1 D24 D3 D4 1 -0.15488 -0.15447 0.15174 -0.14552 -0.14379 RFO step: Lambda0=1.869629597D-09 Lambda=-5.27227107D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058445 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 -0.00001 0.00000 -0.00012 -0.00012 2.58887 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.02352 -0.00001 0.00000 -0.00004 -0.00004 2.02348 R4 4.17516 0.00000 0.00000 0.00069 0.00069 4.17584 R5 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R6 2.63508 0.00002 0.00000 0.00012 0.00012 2.63521 R7 2.58896 -0.00001 0.00000 -0.00006 -0.00006 2.58890 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R10 2.02349 0.00000 0.00000 -0.00002 -0.00002 2.02347 R11 4.17571 -0.00001 0.00000 -0.00034 -0.00034 4.17537 R12 2.59995 0.00005 0.00000 0.00020 0.00020 2.60015 R13 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R14 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R15 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R16 2.02352 0.00000 0.00000 -0.00002 -0.00002 2.02350 A1 2.09372 0.00000 0.00000 0.00003 0.00003 2.09375 A2 2.10877 0.00000 0.00000 0.00003 0.00003 2.10880 A3 1.77309 0.00001 0.00000 0.00011 0.00011 1.77320 A4 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A5 1.80500 0.00000 0.00000 0.00007 0.00007 1.80507 A6 1.49967 -0.00001 0.00000 -0.00037 -0.00037 1.49931 A7 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A8 2.12009 0.00000 0.00000 0.00005 0.00005 2.12014 A9 2.06427 0.00000 0.00000 -0.00002 -0.00002 2.06425 A10 2.12009 0.00001 0.00000 -0.00003 -0.00003 2.12006 A11 2.06426 0.00000 0.00000 0.00003 0.00003 2.06429 A12 2.07549 -0.00001 0.00000 -0.00002 -0.00002 2.07547 A13 2.09372 0.00000 0.00000 0.00007 0.00007 2.09378 A14 2.10882 0.00000 0.00000 -0.00011 -0.00011 2.10872 A15 1.77320 0.00000 0.00000 -0.00005 -0.00005 1.77315 A16 2.00106 0.00000 0.00000 -0.00001 -0.00001 2.00105 A17 1.80521 0.00000 0.00000 -0.00003 -0.00003 1.80519 A18 1.49920 0.00000 0.00000 0.00019 0.00019 1.49939 A19 1.90480 0.00000 0.00000 0.00004 0.00004 1.90485 A20 1.60143 0.00000 0.00000 0.00033 0.00033 1.60176 A21 1.58868 -0.00001 0.00000 -0.00027 -0.00027 1.58841 A22 2.09402 0.00000 0.00000 -0.00007 -0.00007 2.09395 A23 2.09004 0.00000 0.00000 0.00013 0.00013 2.09018 A24 2.01009 0.00000 0.00000 -0.00012 -0.00012 2.00997 A25 1.90500 -0.00001 0.00000 -0.00010 -0.00010 1.90490 A26 1.58850 0.00000 0.00000 0.00014 0.00014 1.58864 A27 1.60161 0.00001 0.00000 -0.00035 -0.00035 1.60125 A28 2.09003 0.00001 0.00000 0.00013 0.00013 2.09016 A29 2.09399 0.00000 0.00000 0.00004 0.00004 2.09403 A30 2.01003 0.00000 0.00000 -0.00003 -0.00003 2.01000 D1 -0.09257 -0.00001 0.00000 0.00017 0.00017 -0.09241 D2 -2.99957 -0.00001 0.00000 -0.00003 -0.00003 -2.99960 D3 -2.79381 -0.00001 0.00000 -0.00001 -0.00001 -2.79382 D4 0.58238 -0.00001 0.00000 -0.00021 -0.00021 0.58217 D5 1.88067 0.00000 0.00000 0.00035 0.00035 1.88101 D6 -1.02633 0.00000 0.00000 0.00015 0.00015 -1.02618 D7 0.88273 0.00000 0.00000 -0.00115 -0.00115 0.88158 D8 3.01391 0.00000 0.00000 -0.00098 -0.00098 3.01293 D9 -1.25834 0.00000 0.00000 -0.00102 -0.00102 -1.25936 D10 3.06375 0.00000 0.00000 -0.00104 -0.00104 3.06271 D11 -1.08825 0.00000 0.00000 -0.00087 -0.00087 -1.08912 D12 0.92268 0.00000 0.00000 -0.00090 -0.00090 0.92178 D13 -1.22299 0.00000 0.00000 -0.00112 -0.00112 -1.22410 D14 0.90819 0.00000 0.00000 -0.00094 -0.00094 0.90725 D15 2.91912 0.00000 0.00000 -0.00098 -0.00098 2.91814 D16 0.00004 0.00000 0.00000 0.00024 0.00024 0.00028 D17 2.90861 0.00000 0.00000 0.00015 0.00015 2.90876 D18 -2.90841 0.00000 0.00000 0.00004 0.00004 -2.90837 D19 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 D20 2.99965 0.00000 0.00000 0.00012 0.00012 2.99977 D21 -0.58216 0.00000 0.00000 -0.00001 -0.00001 -0.58217 D22 1.02607 0.00000 0.00000 0.00016 0.00016 1.02622 D23 0.09254 0.00000 0.00000 0.00021 0.00021 0.09274 D24 2.79391 0.00000 0.00000 0.00007 0.00007 2.79398 D25 -1.88105 0.00000 0.00000 0.00024 0.00024 -1.88081 D26 -0.88190 0.00000 0.00000 -0.00111 -0.00111 -0.88301 D27 1.25908 0.00000 0.00000 -0.00104 -0.00104 1.25804 D28 -3.01312 0.00000 0.00000 -0.00115 -0.00115 -3.01427 D29 -3.06305 0.00000 0.00000 -0.00115 -0.00115 -3.06421 D30 -0.92208 0.00000 0.00000 -0.00108 -0.00108 -0.92316 D31 1.08891 0.00000 0.00000 -0.00119 -0.00119 1.08772 D32 1.22379 0.00000 0.00000 -0.00119 -0.00119 1.22260 D33 -2.91842 0.00000 0.00000 -0.00111 -0.00111 -2.91953 D34 -0.90743 0.00000 0.00000 -0.00123 -0.00123 -0.90866 D35 -0.00046 0.00000 0.00000 0.00126 0.00126 0.00080 D36 -1.79312 0.00000 0.00000 0.00109 0.00109 -1.79202 D37 1.81057 0.00000 0.00000 0.00077 0.00077 1.81134 D38 -1.81114 0.00000 0.00000 0.00085 0.00085 -1.81029 D39 2.67938 0.00000 0.00000 0.00069 0.00069 2.68007 D40 -0.00012 0.00000 0.00000 0.00036 0.00036 0.00025 D41 1.79229 0.00000 0.00000 0.00102 0.00102 1.79331 D42 -0.00037 0.00000 0.00000 0.00085 0.00085 0.00049 D43 -2.67986 0.00000 0.00000 0.00053 0.00053 -2.67933 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001887 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.541773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284923 1.442084 0.518968 2 6 0 1.230328 0.818775 -0.252082 3 1 0 0.116904 2.497830 0.412817 4 1 0 -0.004018 1.036944 1.467092 5 1 0 1.732442 1.383442 -1.015965 6 6 0 1.360755 -0.569556 -0.263517 7 6 0 0.548883 -1.370471 0.495605 8 1 0 1.958151 -1.018312 -1.035668 9 1 0 0.580316 -2.437183 0.372147 10 1 0 0.190799 -1.041640 1.449653 11 6 0 -1.451816 -0.824408 -0.266599 12 6 0 -1.580769 0.545425 -0.254495 13 1 0 -1.276501 -1.337114 -1.190181 14 1 0 -1.924339 -1.410981 0.498660 15 1 0 -2.152819 1.020041 0.520403 16 1 0 -1.505972 1.097984 -1.168648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369973 0.000000 3 H 1.074289 2.121564 0.000000 4 H 1.070778 2.127621 1.805632 0.000000 5 H 2.110633 1.074470 2.427600 3.049743 0.000000 6 C 2.411721 1.394491 3.378380 2.727354 2.125684 7 C 2.825011 2.411680 3.893226 2.654267 3.357037 8 H 3.357102 2.125704 4.225110 3.786554 2.412417 9 H 3.893267 3.378378 4.956890 3.689161 4.225095 10 H 2.654038 2.727209 3.688948 2.087767 3.786418 11 C 2.961480 3.145498 3.736276 2.926847 3.946601 12 C 2.209762 2.824357 2.671944 2.385707 3.501354 13 H 3.617068 3.436870 4.383832 3.783711 4.060236 14 H 3.608494 3.935397 4.410538 3.258501 4.845095 15 H 2.474006 3.476050 2.710550 2.348159 4.193774 16 H 2.484705 2.899205 2.663518 3.034258 3.254555 6 7 8 9 10 6 C 0.000000 7 C 1.369988 0.000000 8 H 1.074467 2.110652 0.000000 9 H 2.121600 1.074293 2.427668 0.000000 10 H 2.127583 1.070776 3.049737 1.805625 0.000000 11 C 2.824096 2.209510 3.500992 2.671816 2.385559 12 C 3.145764 2.961203 3.947082 3.736163 2.925978 13 H 2.898788 2.484958 3.253996 2.664356 3.034633 14 H 3.475738 2.473556 4.193100 2.709685 2.348321 15 H 3.935296 3.607541 4.845236 4.409580 3.256774 16 H 3.437744 3.617380 4.061594 4.384525 3.783190 11 12 13 14 15 11 C 0.000000 12 C 1.375943 0.000000 13 H 1.070798 2.124156 0.000000 14 H 1.073763 2.124337 1.810341 0.000000 15 H 2.124327 1.073764 3.041415 2.441832 0.000000 16 H 2.124198 1.070790 2.445981 3.041357 1.810353 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 0.428275 1.412557 0.493861 2 6 0 1.293854 0.697022 -0.290746 3 1 0 0.357310 2.478472 0.380338 4 1 0 0.123981 1.044206 1.452134 5 1 0 1.829354 1.205773 -1.071065 6 6 0 1.293701 -0.697469 -0.290502 7 6 0 0.427695 -1.412454 0.494162 8 1 0 1.829165 -1.206644 -1.070565 9 1 0 0.356555 -2.478418 0.381185 10 1 0 0.123291 -1.043560 1.452189 11 6 0 -1.529744 -0.687839 -0.230615 12 6 0 -1.529836 0.688104 -0.230030 13 1 0 -1.423764 -1.222423 -1.152351 14 1 0 -2.037805 -1.221158 0.550672 15 1 0 -2.037594 1.220674 0.551967 16 1 0 -1.424163 1.223558 -1.151287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453114 3.6239037 2.3544206 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 227.5509048813 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000010 0.000123 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208544 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012024 0.000008236 0.000006382 2 6 0.000028751 -0.000022736 -0.000004665 3 1 0.000005261 0.000000685 0.000002681 4 1 -0.000008418 -0.000008060 0.000002766 5 1 -0.000002268 -0.000002733 -0.000004912 6 6 -0.000000020 0.000027464 -0.000011052 7 6 0.000007881 -0.000009177 0.000014162 8 1 -0.000002222 0.000003772 -0.000005668 9 1 0.000001959 0.000002444 -0.000004014 10 1 -0.000010332 -0.000000942 0.000006947 11 6 -0.000024678 0.000075776 -0.000000913 12 6 0.000005576 -0.000073554 -0.000004419 13 1 0.000005181 0.000003872 -0.000001633 14 1 0.000002566 0.000009980 0.000008390 15 1 -0.000000352 -0.000008380 0.000002830 16 1 0.000003138 -0.000006646 -0.000006884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075776 RMS 0.000017972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085111 RMS 0.000010530 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08584 0.00175 0.01355 0.01587 0.02163 Eigenvalues --- 0.02329 0.02800 0.03268 0.04098 0.04312 Eigenvalues --- 0.04714 0.04833 0.06011 0.06648 0.07040 Eigenvalues --- 0.07261 0.08011 0.08124 0.08432 0.08788 Eigenvalues --- 0.08999 0.09957 0.10709 0.15498 0.15666 Eigenvalues --- 0.19614 0.19896 0.20937 0.35658 0.36320 Eigenvalues --- 0.36416 0.36477 0.36527 0.36552 0.36566 Eigenvalues --- 0.36582 0.36688 0.36728 0.36937 0.41330 Eigenvalues --- 0.49013 0.55350 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D21 1 0.60272 0.54831 -0.20490 0.17604 0.15672 D24 R1 D43 D3 D4 1 0.15494 -0.15370 -0.15019 -0.14809 -0.14465 RFO step: Lambda0=4.046251396D-09 Lambda=-5.07901608D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034856 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58887 0.00002 0.00000 0.00007 0.00007 2.58895 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.02348 0.00001 0.00000 0.00002 0.00002 2.02350 R4 4.17584 0.00000 0.00000 -0.00038 -0.00038 4.17547 R5 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R6 2.63521 -0.00003 0.00000 -0.00008 -0.00008 2.63513 R7 2.58890 0.00001 0.00000 0.00004 0.00004 2.58895 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R10 2.02347 0.00001 0.00000 0.00002 0.00002 2.02349 R11 4.17537 0.00001 0.00000 0.00010 0.00010 4.17547 R12 2.60015 -0.00009 0.00000 -0.00013 -0.00013 2.60003 R13 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R14 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R15 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R16 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 A1 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09374 A2 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A3 1.77320 0.00000 0.00000 -0.00004 -0.00004 1.77315 A4 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A5 1.80507 0.00001 0.00000 0.00005 0.00005 1.80511 A6 1.49931 -0.00001 0.00000 0.00010 0.00010 1.49941 A7 2.07546 0.00001 0.00000 0.00001 0.00001 2.07547 A8 2.12014 -0.00001 0.00000 -0.00005 -0.00005 2.12009 A9 2.06425 0.00000 0.00000 0.00001 0.00001 2.06426 A10 2.12006 0.00000 0.00000 0.00002 0.00002 2.12008 A11 2.06429 0.00000 0.00000 -0.00002 -0.00002 2.06426 A12 2.07547 0.00001 0.00000 0.00001 0.00001 2.07548 A13 2.09378 0.00000 0.00000 -0.00006 -0.00006 2.09373 A14 2.10872 0.00000 0.00000 0.00007 0.00007 2.10879 A15 1.77315 0.00000 0.00000 0.00002 0.00002 1.77317 A16 2.00105 0.00000 0.00000 0.00001 0.00001 2.00106 A17 1.80519 0.00000 0.00000 0.00001 0.00001 1.80520 A18 1.49939 0.00000 0.00000 -0.00008 -0.00008 1.49931 A19 1.90485 0.00001 0.00000 0.00001 0.00001 1.90486 A20 1.60176 0.00000 0.00000 -0.00020 -0.00020 1.60156 A21 1.58841 0.00000 0.00000 0.00014 0.00014 1.58855 A22 2.09395 0.00000 0.00000 0.00003 0.00003 2.09398 A23 2.09018 0.00000 0.00000 -0.00007 -0.00007 2.09010 A24 2.00997 0.00001 0.00000 0.00007 0.00007 2.01004 A25 1.90490 0.00000 0.00000 0.00002 0.00002 1.90492 A26 1.58864 0.00000 0.00000 -0.00009 -0.00009 1.58856 A27 1.60125 0.00000 0.00000 0.00024 0.00024 1.60149 A28 2.09016 -0.00001 0.00000 -0.00006 -0.00006 2.09010 A29 2.09403 0.00000 0.00000 -0.00004 -0.00004 2.09399 A30 2.01000 0.00001 0.00000 0.00003 0.00003 2.01004 D1 -0.09241 -0.00001 0.00000 -0.00021 -0.00021 -0.09262 D2 -2.99960 0.00000 0.00000 -0.00006 -0.00006 -2.99966 D3 -2.79382 -0.00001 0.00000 -0.00011 -0.00011 -2.79393 D4 0.58217 0.00000 0.00000 0.00004 0.00004 0.58221 D5 1.88101 0.00000 0.00000 -0.00020 -0.00020 1.88082 D6 -1.02618 0.00001 0.00000 -0.00004 -0.00004 -1.02622 D7 0.88158 0.00001 0.00000 0.00067 0.00067 0.88225 D8 3.01293 0.00000 0.00000 0.00057 0.00057 3.01350 D9 -1.25936 0.00001 0.00000 0.00061 0.00061 -1.25875 D10 3.06271 0.00000 0.00000 0.00066 0.00066 3.06337 D11 -1.08912 0.00000 0.00000 0.00056 0.00056 -1.08856 D12 0.92178 0.00000 0.00000 0.00059 0.00059 0.92237 D13 -1.22410 0.00000 0.00000 0.00068 0.00068 -1.22343 D14 0.90725 0.00000 0.00000 0.00058 0.00058 0.90782 D15 2.91814 0.00000 0.00000 0.00061 0.00061 2.91876 D16 0.00028 -0.00001 0.00000 -0.00021 -0.00021 0.00007 D17 2.90876 -0.00001 0.00000 -0.00019 -0.00019 2.90857 D18 -2.90837 0.00000 0.00000 -0.00006 -0.00006 -2.90843 D19 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D20 2.99977 0.00000 0.00000 -0.00004 -0.00004 2.99973 D21 -0.58217 0.00000 0.00000 0.00002 0.00002 -0.58215 D22 1.02622 0.00000 0.00000 -0.00005 -0.00005 1.02618 D23 0.09274 0.00000 0.00000 -0.00006 -0.00006 0.09268 D24 2.79398 0.00000 0.00000 0.00000 0.00000 2.79399 D25 -1.88081 0.00000 0.00000 -0.00006 -0.00006 -1.88087 D26 -0.88301 0.00000 0.00000 0.00064 0.00064 -0.88237 D27 1.25804 0.00000 0.00000 0.00059 0.00059 1.25863 D28 -3.01427 0.00000 0.00000 0.00066 0.00066 -3.01361 D29 -3.06421 0.00000 0.00000 0.00069 0.00069 -3.06352 D30 -0.92316 0.00000 0.00000 0.00064 0.00064 -0.92252 D31 1.08772 0.00001 0.00000 0.00071 0.00071 1.08842 D32 1.22260 0.00000 0.00000 0.00070 0.00070 1.22330 D33 -2.91953 0.00000 0.00000 0.00065 0.00065 -2.91888 D34 -0.90866 0.00001 0.00000 0.00072 0.00072 -0.90794 D35 0.00080 0.00000 0.00000 -0.00073 -0.00073 0.00007 D36 -1.79202 0.00000 0.00000 -0.00061 -0.00061 -1.79263 D37 1.81134 0.00000 0.00000 -0.00045 -0.00045 1.81090 D38 -1.81029 0.00000 0.00000 -0.00051 -0.00051 -1.81080 D39 2.68007 0.00000 0.00000 -0.00038 -0.00038 2.67969 D40 0.00025 0.00000 0.00000 -0.00022 -0.00022 0.00003 D41 1.79331 0.00000 0.00000 -0.00059 -0.00059 1.79273 D42 0.00049 0.00000 0.00000 -0.00046 -0.00046 0.00003 D43 -2.67933 0.00000 0.00000 -0.00030 -0.00030 -2.67963 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.337128D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2098 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3945 -DE/DX = 0.0 ! ! R7 R(6,7) 1.37 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R11 R(7,11) 2.2095 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3759 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8253 -DE/DX = 0.0 ! ! A3 A(2,1,12) 101.5968 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6528 -DE/DX = 0.0 ! ! A5 A(3,1,12) 103.4228 -DE/DX = 0.0 ! ! A6 A(4,1,12) 85.904 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.9152 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.4752 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.2729 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.4706 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.275 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.9158 -DE/DX = 0.0 ! ! A13 A(6,7,9) 119.965 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.8205 -DE/DX = 0.0 ! ! A15 A(6,7,11) 101.5941 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.652 -DE/DX = 0.0 ! ! A17 A(9,7,11) 103.4295 -DE/DX = 0.0 ! ! A18 A(10,7,11) 85.9086 -DE/DX = 0.0 ! ! A19 A(7,11,12) 109.1397 -DE/DX = 0.0 ! ! A20 A(7,11,13) 91.7738 -DE/DX = 0.0 ! ! A21 A(7,11,14) 91.0092 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.9744 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7582 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1629 -DE/DX = 0.0 ! ! A25 A(1,12,11) 109.1427 -DE/DX = 0.0 ! ! A26 A(1,12,15) 91.0226 -DE/DX = 0.0 ! ! A27 A(1,12,16) 91.7451 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.7572 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.979 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1647 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -5.2945 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -171.8644 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -160.0743 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 33.3558 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) 107.7741 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) -58.7957 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 50.5108 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 172.6282 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) -72.1559 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 175.4806 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -62.402 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 52.8139 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) -70.136 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 51.9814 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) 167.1973 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 0.0159 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 166.6597 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) -166.6373 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) 0.0065 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) 171.8743 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) -33.3559 -DE/DX = 0.0 ! ! D22 D(2,6,7,11) 58.7983 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 5.3137 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 160.0835 -DE/DX = 0.0 ! ! D25 D(8,6,7,11) -107.7622 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -50.5927 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 72.0806 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -172.7049 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) -175.5662 -DE/DX = 0.0 ! ! D30 D(9,7,11,13) -52.8929 -DE/DX = 0.0 ! ! D31 D(9,7,11,14) 62.3216 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 70.05 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -167.2767 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -52.0622 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) 0.0461 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -102.6754 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 103.7823 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) -103.722 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 153.5566 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0143 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 102.7493 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0279 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -153.5144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284923 1.442084 0.518968 2 6 0 1.230328 0.818775 -0.252082 3 1 0 0.116904 2.497830 0.412817 4 1 0 -0.004018 1.036944 1.467092 5 1 0 1.732442 1.383442 -1.015965 6 6 0 1.360755 -0.569556 -0.263517 7 6 0 0.548883 -1.370471 0.495605 8 1 0 1.958151 -1.018312 -1.035668 9 1 0 0.580316 -2.437183 0.372147 10 1 0 0.190799 -1.041640 1.449653 11 6 0 -1.451816 -0.824408 -0.266599 12 6 0 -1.580769 0.545425 -0.254495 13 1 0 -1.276501 -1.337114 -1.190181 14 1 0 -1.924339 -1.410981 0.498660 15 1 0 -2.152819 1.020041 0.520403 16 1 0 -1.505972 1.097984 -1.168648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369973 0.000000 3 H 1.074289 2.121564 0.000000 4 H 1.070778 2.127621 1.805632 0.000000 5 H 2.110633 1.074470 2.427600 3.049743 0.000000 6 C 2.411721 1.394491 3.378380 2.727354 2.125684 7 C 2.825011 2.411680 3.893226 2.654267 3.357037 8 H 3.357102 2.125704 4.225110 3.786554 2.412417 9 H 3.893267 3.378378 4.956890 3.689161 4.225095 10 H 2.654038 2.727209 3.688948 2.087767 3.786418 11 C 2.961480 3.145498 3.736276 2.926847 3.946601 12 C 2.209762 2.824357 2.671944 2.385707 3.501354 13 H 3.617068 3.436870 4.383832 3.783711 4.060236 14 H 3.608494 3.935397 4.410538 3.258501 4.845095 15 H 2.474006 3.476050 2.710550 2.348159 4.193774 16 H 2.484705 2.899205 2.663518 3.034258 3.254555 6 7 8 9 10 6 C 0.000000 7 C 1.369988 0.000000 8 H 1.074467 2.110652 0.000000 9 H 2.121600 1.074293 2.427668 0.000000 10 H 2.127583 1.070776 3.049737 1.805625 0.000000 11 C 2.824096 2.209510 3.500992 2.671816 2.385559 12 C 3.145764 2.961203 3.947082 3.736163 2.925978 13 H 2.898788 2.484958 3.253996 2.664356 3.034633 14 H 3.475738 2.473556 4.193100 2.709685 2.348321 15 H 3.935296 3.607541 4.845236 4.409580 3.256774 16 H 3.437744 3.617380 4.061594 4.384525 3.783190 11 12 13 14 15 11 C 0.000000 12 C 1.375943 0.000000 13 H 1.070798 2.124156 0.000000 14 H 1.073763 2.124337 1.810341 0.000000 15 H 2.124327 1.073764 3.041415 2.441832 0.000000 16 H 2.124198 1.070790 2.445981 3.041357 1.810353 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 0.428275 1.412557 0.493861 2 6 0 1.293854 0.697022 -0.290746 3 1 0 0.357310 2.478472 0.380338 4 1 0 0.123981 1.044206 1.452134 5 1 0 1.829354 1.205773 -1.071065 6 6 0 1.293701 -0.697469 -0.290502 7 6 0 0.427695 -1.412454 0.494162 8 1 0 1.829165 -1.206644 -1.070565 9 1 0 0.356555 -2.478418 0.381185 10 1 0 0.123291 -1.043560 1.452189 11 6 0 -1.529744 -0.687839 -0.230615 12 6 0 -1.529836 0.688104 -0.230030 13 1 0 -1.423764 -1.222423 -1.152351 14 1 0 -2.037805 -1.221158 0.550672 15 1 0 -2.037594 1.220674 0.551967 16 1 0 -1.424163 1.223558 -1.151287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453114 3.6239037 2.3544206 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16236 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01487 -0.97893 -0.84875 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67579 -0.63966 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47756 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17294 0.26626 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33399 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44670 0.49575 0.53393 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83947 0.88183 0.92840 Alpha virt. eigenvalues -- 0.97470 1.00368 1.00719 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08580 1.08635 1.10663 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20794 1.30191 1.31989 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37296 1.38083 1.39957 1.42613 1.44080 Alpha virt. eigenvalues -- 1.47232 1.52605 1.57275 1.63110 1.67554 Alpha virt. eigenvalues -- 1.78619 1.88038 1.92902 2.21315 2.29887 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307938 0.464857 0.391037 0.400321 -0.038995 -0.101925 2 C 0.464857 5.237715 -0.046108 -0.053652 0.406083 0.426729 3 H 0.391037 -0.046108 0.470317 -0.024172 -0.002546 0.003347 4 H 0.400321 -0.053652 -0.024172 0.464852 0.001903 0.000359 5 H -0.038995 0.406083 -0.002546 0.001903 0.451168 -0.038914 6 C -0.101925 0.426729 0.003347 0.000359 -0.038914 5.237734 7 C -0.029673 -0.101936 0.000194 -0.000047 0.002419 0.464841 8 H 0.002419 -0.038909 -0.000044 0.000042 -0.001633 0.406084 9 H 0.000194 0.003348 -0.000001 -0.000035 -0.000044 -0.046101 10 H -0.000045 0.000358 -0.000035 0.004265 0.000042 -0.053656 11 C -0.016141 -0.023493 0.000407 -0.004671 -0.000030 -0.028694 12 C 0.057126 -0.028667 -0.005130 -0.018138 0.000679 -0.023479 13 H 0.000840 0.000718 -0.000011 0.000012 0.000006 -0.003433 14 H 0.001089 0.000116 -0.000009 0.000159 0.000001 0.000490 15 H -0.010758 0.000492 -0.000034 -0.001609 -0.000006 0.000116 16 H -0.010059 -0.003434 -0.000223 0.000589 0.000067 0.000716 7 8 9 10 11 12 1 C -0.029673 0.002419 0.000194 -0.000045 -0.016141 0.057126 2 C -0.101936 -0.038909 0.003348 0.000358 -0.023493 -0.028667 3 H 0.000194 -0.000044 -0.000001 -0.000035 0.000407 -0.005130 4 H -0.000047 0.000042 -0.000035 0.004265 -0.004671 -0.018138 5 H 0.002419 -0.001633 -0.000044 0.000042 -0.000030 0.000679 6 C 0.464841 0.406084 -0.046101 -0.053656 -0.028694 -0.023479 7 C 5.307995 -0.038996 0.391031 0.400324 0.057135 -0.016161 8 H -0.038996 0.451166 -0.002546 0.001904 0.000678 -0.000030 9 H 0.391031 -0.002546 0.470317 -0.024173 -0.005133 0.000408 10 H 0.400324 0.001904 -0.024173 0.464878 -0.018159 -0.004682 11 C 0.057135 0.000678 -0.005133 -0.018159 5.343519 0.439515 12 C -0.016161 -0.000030 0.000408 -0.004682 0.439515 5.343491 13 H -0.010055 0.000067 -0.000222 0.000591 0.396612 -0.046141 14 H -0.010778 -0.000006 -0.000034 -0.001612 0.392394 -0.049485 15 H 0.001089 0.000001 -0.000009 0.000160 -0.049493 0.392393 16 H 0.000841 0.000006 -0.000011 0.000012 -0.046138 0.396623 13 14 15 16 1 C 0.000840 0.001089 -0.010758 -0.010059 2 C 0.000718 0.000116 0.000492 -0.003434 3 H -0.000011 -0.000009 -0.000034 -0.000223 4 H 0.000012 0.000159 -0.001609 0.000589 5 H 0.000006 0.000001 -0.000006 0.000067 6 C -0.003433 0.000490 0.000116 0.000716 7 C -0.010055 -0.010778 0.001089 0.000841 8 H 0.000067 -0.000006 0.000001 0.000006 9 H -0.000222 -0.000034 -0.000009 -0.000011 10 H 0.000591 -0.001612 0.000160 0.000012 11 C 0.396612 0.392394 -0.049493 -0.046138 12 C -0.046141 -0.049485 0.392393 0.396623 13 H 0.461742 -0.024580 0.002164 -0.002516 14 H -0.024580 0.478580 -0.002413 0.002163 15 H 0.002164 -0.002413 0.478610 -0.024582 16 H -0.002516 0.002163 -0.024582 0.461720 Mulliken charges: 1 1 C -0.418225 2 C -0.244217 3 H 0.213009 4 H 0.229823 5 H 0.219800 6 C -0.244213 7 C -0.418223 8 H 0.219798 9 H 0.213011 10 H 0.229828 11 C -0.438310 12 C -0.438321 13 H 0.224208 14 H 0.213926 15 H 0.213880 16 H 0.224226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024607 2 C -0.024417 6 C -0.024415 7 C 0.024616 11 C -0.000176 12 C -0.000214 Electronic spatial extent (au): = 597.2617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5718 Y= -0.0001 Z= 0.0645 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8784 ZZ= -37.4491 XY= 0.0007 XZ= -3.1313 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7100 ZZ= 1.1394 XY= 0.0007 XZ= -3.1313 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5895 YYY= -0.0002 ZZZ= 0.4238 XYY= -1.5845 XXY= -0.0035 XXZ= -2.4924 XZZ= -1.1424 YZZ= 0.0016 YYZ= -1.1554 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1907 YYYY= -301.8729 ZZZZ= -99.5477 XXXY= 0.0049 XXXZ= -20.6205 YYYX= 0.0016 YYYZ= -0.0075 ZZZX= -4.3649 ZZZY= 0.0048 XXYY= -119.1912 XXZZ= -80.2061 YYZZ= -69.6701 XXYZ= 0.0003 YYXZ= -5.4948 ZZXY= -0.0005 N-N= 2.275509048813D+02 E-N=-9.934021170910D+02 KE= 2.311840077564D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|LKB10|24-Oct-2013|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Tit le Card Required||0,1|C,0.2849227307,1.4420842422,0.5189680475|C,1.230 3282481,0.8187746203,-0.2520824405|H,0.1169043444,2.4978301923,0.41281 73042|H,-0.0040182449,1.0369437542,1.4670923384|H,1.7324424717,1.38344 22722,-1.0159654732|C,1.3607553855,-0.5695563154,-0.2635170356|C,0.548 88251,-1.370470881,0.4956049483|H,1.9581514206,-1.0183118119,-1.035667 6625|H,0.5803155065,-2.4371830374,0.3721473063|H,0.1907989139,-1.04164 02432,1.4496525886|C,-1.4518161198,-0.8244078751,-0.2665985835|C,-1.58 07686353,0.5454251777,-0.2544953069|H,-1.2765014006,-1.3371136205,-1.1 901814695|H,-1.9243393758,-1.4109808406,0.4986596055|H,-2.1528188602,1 .0200407589,0.5204027102|H,-1.5059720347,1.0979844273,-1.1686483871||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6032085|RMSD=9.227e-009|RMSF =1.797e-005|Dipole=-0.2244664,-0.0213423,0.0203636|Quadrupole=-2.71817 29,1.9767437,0.7414292,-0.4244997,-2.3988481,-0.2149401|PG=C01 [X(C6H1 0)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:52:49 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2849227307,1.4420842422,0.5189680475 C,0,1.2303282481,0.8187746203,-0.2520824405 H,0,0.1169043444,2.4978301923,0.4128173042 H,0,-0.0040182449,1.0369437542,1.4670923384 H,0,1.7324424717,1.3834422722,-1.0159654732 C,0,1.3607553855,-0.5695563154,-0.2635170356 C,0,0.54888251,-1.370470881,0.4956049483 H,0,1.9581514206,-1.0183118119,-1.0356676625 H,0,0.5803155065,-2.4371830374,0.3721473063 H,0,0.1907989139,-1.0416402432,1.4496525886 C,0,-1.4518161198,-0.8244078751,-0.2665985835 C,0,-1.5807686353,0.5454251777,-0.2544953069 H,0,-1.2765014006,-1.3371136205,-1.1901814695 H,0,-1.9243393758,-1.4109808406,0.4986596055 H,0,-2.1528188602,1.0200407589,0.5204027102 H,0,-1.5059720347,1.0979844273,-1.1686483871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2098 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3945 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.37 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.2095 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9632 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8253 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 101.5968 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.6528 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 103.4228 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 85.904 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.9152 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.4752 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.2729 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.4706 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.275 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.9158 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 119.965 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 120.8205 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 101.5941 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.652 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 103.4295 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 85.9086 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 109.1397 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 91.7738 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 91.0092 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.9744 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.7582 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.1629 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 109.1427 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 91.0226 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 91.7451 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 119.7572 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 119.979 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.1647 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -5.2945 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -171.8644 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -160.0743 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 33.3558 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) 107.7741 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) -58.7957 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 50.5108 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) 172.6282 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) -72.1559 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,11) 175.4806 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,15) -62.402 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,16) 52.8139 calculate D2E/DX2 analytically ! ! D13 D(4,1,12,11) -70.136 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,15) 51.9814 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,16) 167.1973 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 0.0159 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 166.6597 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) -166.6373 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) 0.0065 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) 171.8743 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) -33.3559 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,11) 58.7983 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 5.3137 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 160.0835 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,11) -107.7622 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) -50.5927 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 72.0806 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) -172.7049 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,12) -175.5662 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,13) -52.8929 calculate D2E/DX2 analytically ! ! D31 D(9,7,11,14) 62.3216 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 70.05 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -167.2767 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) -52.0622 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,1) 0.0461 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -102.6754 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 103.7823 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) -103.722 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 153.5566 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0143 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) 102.7493 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0279 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -153.5144 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284923 1.442084 0.518968 2 6 0 1.230328 0.818775 -0.252082 3 1 0 0.116904 2.497830 0.412817 4 1 0 -0.004018 1.036944 1.467092 5 1 0 1.732442 1.383442 -1.015965 6 6 0 1.360755 -0.569556 -0.263517 7 6 0 0.548883 -1.370471 0.495605 8 1 0 1.958151 -1.018312 -1.035668 9 1 0 0.580316 -2.437183 0.372147 10 1 0 0.190799 -1.041640 1.449653 11 6 0 -1.451816 -0.824408 -0.266599 12 6 0 -1.580769 0.545425 -0.254495 13 1 0 -1.276501 -1.337114 -1.190181 14 1 0 -1.924339 -1.410981 0.498660 15 1 0 -2.152819 1.020041 0.520403 16 1 0 -1.505972 1.097984 -1.168648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369973 0.000000 3 H 1.074289 2.121564 0.000000 4 H 1.070778 2.127621 1.805632 0.000000 5 H 2.110633 1.074470 2.427600 3.049743 0.000000 6 C 2.411721 1.394491 3.378380 2.727354 2.125684 7 C 2.825011 2.411680 3.893226 2.654267 3.357037 8 H 3.357102 2.125704 4.225110 3.786554 2.412417 9 H 3.893267 3.378378 4.956890 3.689161 4.225095 10 H 2.654038 2.727209 3.688948 2.087767 3.786418 11 C 2.961480 3.145498 3.736276 2.926847 3.946601 12 C 2.209762 2.824357 2.671944 2.385707 3.501354 13 H 3.617068 3.436870 4.383832 3.783711 4.060236 14 H 3.608494 3.935397 4.410538 3.258501 4.845095 15 H 2.474006 3.476050 2.710550 2.348159 4.193774 16 H 2.484705 2.899205 2.663518 3.034258 3.254555 6 7 8 9 10 6 C 0.000000 7 C 1.369988 0.000000 8 H 1.074467 2.110652 0.000000 9 H 2.121600 1.074293 2.427668 0.000000 10 H 2.127583 1.070776 3.049737 1.805625 0.000000 11 C 2.824096 2.209510 3.500992 2.671816 2.385559 12 C 3.145764 2.961203 3.947082 3.736163 2.925978 13 H 2.898788 2.484958 3.253996 2.664356 3.034633 14 H 3.475738 2.473556 4.193100 2.709685 2.348321 15 H 3.935296 3.607541 4.845236 4.409580 3.256774 16 H 3.437744 3.617380 4.061594 4.384525 3.783190 11 12 13 14 15 11 C 0.000000 12 C 1.375943 0.000000 13 H 1.070798 2.124156 0.000000 14 H 1.073763 2.124337 1.810341 0.000000 15 H 2.124327 1.073764 3.041415 2.441832 0.000000 16 H 2.124198 1.070790 2.445981 3.041357 1.810353 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 0.428275 1.412557 0.493861 2 6 0 1.293854 0.697022 -0.290746 3 1 0 0.357310 2.478472 0.380338 4 1 0 0.123981 1.044206 1.452134 5 1 0 1.829354 1.205773 -1.071065 6 6 0 1.293701 -0.697469 -0.290502 7 6 0 0.427695 -1.412454 0.494162 8 1 0 1.829165 -1.206644 -1.070565 9 1 0 0.356555 -2.478418 0.381185 10 1 0 0.123291 -1.043560 1.452189 11 6 0 -1.529744 -0.687839 -0.230615 12 6 0 -1.529836 0.688104 -0.230030 13 1 0 -1.423764 -1.222423 -1.152351 14 1 0 -2.037805 -1.221158 0.550672 15 1 0 -2.037594 1.220674 0.551967 16 1 0 -1.424163 1.223558 -1.151287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453114 3.6239037 2.3544206 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 227.5509048813 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_unfreezeHF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208544 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.05D-05 2.17D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.86D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.72D-09 1.33D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-10 2.59D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.27D-12 4.32D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 7.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.59D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -11.17187 -11.17140 -11.16236 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01487 -0.97893 -0.84875 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67579 -0.63966 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47756 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17294 0.26626 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33399 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44670 0.49575 0.53393 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83947 0.88183 0.92840 Alpha virt. eigenvalues -- 0.97470 1.00368 1.00719 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08580 1.08635 1.10663 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20794 1.30191 1.31989 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37296 1.38083 1.39957 1.42613 1.44080 Alpha virt. eigenvalues -- 1.47232 1.52605 1.57275 1.63110 1.67554 Alpha virt. eigenvalues -- 1.78619 1.88038 1.92902 2.21315 2.29887 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307938 0.464857 0.391037 0.400321 -0.038995 -0.101925 2 C 0.464857 5.237715 -0.046108 -0.053652 0.406083 0.426729 3 H 0.391037 -0.046108 0.470317 -0.024172 -0.002546 0.003347 4 H 0.400321 -0.053652 -0.024172 0.464852 0.001903 0.000359 5 H -0.038995 0.406083 -0.002546 0.001903 0.451168 -0.038914 6 C -0.101925 0.426729 0.003347 0.000359 -0.038914 5.237734 7 C -0.029673 -0.101936 0.000194 -0.000047 0.002419 0.464841 8 H 0.002419 -0.038909 -0.000044 0.000042 -0.001633 0.406084 9 H 0.000194 0.003348 -0.000001 -0.000035 -0.000044 -0.046101 10 H -0.000045 0.000358 -0.000035 0.004265 0.000042 -0.053656 11 C -0.016141 -0.023493 0.000407 -0.004671 -0.000030 -0.028694 12 C 0.057126 -0.028667 -0.005130 -0.018138 0.000679 -0.023479 13 H 0.000840 0.000718 -0.000011 0.000012 0.000006 -0.003433 14 H 0.001089 0.000116 -0.000009 0.000159 0.000001 0.000490 15 H -0.010758 0.000492 -0.000034 -0.001609 -0.000006 0.000116 16 H -0.010059 -0.003434 -0.000223 0.000589 0.000067 0.000716 7 8 9 10 11 12 1 C -0.029673 0.002419 0.000194 -0.000045 -0.016141 0.057126 2 C -0.101936 -0.038909 0.003348 0.000358 -0.023493 -0.028667 3 H 0.000194 -0.000044 -0.000001 -0.000035 0.000407 -0.005130 4 H -0.000047 0.000042 -0.000035 0.004265 -0.004671 -0.018138 5 H 0.002419 -0.001633 -0.000044 0.000042 -0.000030 0.000679 6 C 0.464841 0.406084 -0.046101 -0.053656 -0.028694 -0.023479 7 C 5.307995 -0.038996 0.391031 0.400324 0.057135 -0.016161 8 H -0.038996 0.451166 -0.002546 0.001904 0.000678 -0.000030 9 H 0.391031 -0.002546 0.470317 -0.024173 -0.005133 0.000408 10 H 0.400324 0.001904 -0.024173 0.464878 -0.018159 -0.004682 11 C 0.057135 0.000678 -0.005133 -0.018159 5.343519 0.439515 12 C -0.016161 -0.000030 0.000408 -0.004682 0.439515 5.343491 13 H -0.010055 0.000067 -0.000222 0.000591 0.396612 -0.046141 14 H -0.010778 -0.000006 -0.000034 -0.001612 0.392394 -0.049485 15 H 0.001089 0.000001 -0.000009 0.000160 -0.049493 0.392393 16 H 0.000841 0.000006 -0.000011 0.000012 -0.046138 0.396623 13 14 15 16 1 C 0.000840 0.001089 -0.010758 -0.010059 2 C 0.000718 0.000116 0.000492 -0.003434 3 H -0.000011 -0.000009 -0.000034 -0.000223 4 H 0.000012 0.000159 -0.001609 0.000589 5 H 0.000006 0.000001 -0.000006 0.000067 6 C -0.003433 0.000490 0.000116 0.000716 7 C -0.010055 -0.010778 0.001089 0.000841 8 H 0.000067 -0.000006 0.000001 0.000006 9 H -0.000222 -0.000034 -0.000009 -0.000011 10 H 0.000591 -0.001612 0.000160 0.000012 11 C 0.396612 0.392394 -0.049493 -0.046138 12 C -0.046141 -0.049485 0.392393 0.396623 13 H 0.461742 -0.024580 0.002164 -0.002516 14 H -0.024580 0.478580 -0.002413 0.002163 15 H 0.002164 -0.002413 0.478610 -0.024582 16 H -0.002516 0.002163 -0.024582 0.461720 Mulliken charges: 1 1 C -0.418225 2 C -0.244217 3 H 0.213009 4 H 0.229823 5 H 0.219800 6 C -0.244213 7 C -0.418223 8 H 0.219798 9 H 0.213011 10 H 0.229828 11 C -0.438310 12 C -0.438321 13 H 0.224208 14 H 0.213926 15 H 0.213880 16 H 0.224226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024607 2 C -0.024417 6 C -0.024415 7 C 0.024616 11 C -0.000176 12 C -0.000214 APT charges: 1 1 C 0.065719 2 C -0.109140 3 H 0.016404 4 H 0.012588 5 H 0.029481 6 C -0.109200 7 C 0.065756 8 H 0.029495 9 H 0.016424 10 H 0.012537 11 C -0.048009 12 C -0.048110 13 H 0.009078 14 H 0.023950 15 H 0.023883 16 H 0.009145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094711 2 C -0.079659 6 C -0.079705 7 C 0.094717 11 C -0.014981 12 C -0.015083 Electronic spatial extent (au): = 597.2617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5718 Y= -0.0001 Z= 0.0645 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8784 ZZ= -37.4491 XY= 0.0007 XZ= -3.1313 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7100 ZZ= 1.1394 XY= 0.0007 XZ= -3.1313 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5895 YYY= -0.0002 ZZZ= 0.4238 XYY= -1.5845 XXY= -0.0035 XXZ= -2.4924 XZZ= -1.1424 YZZ= 0.0016 YYZ= -1.1554 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1907 YYYY= -301.8729 ZZZZ= -99.5477 XXXY= 0.0049 XXXZ= -20.6205 YYYX= 0.0016 YYYZ= -0.0075 ZZZX= -4.3649 ZZZY= 0.0048 XXYY= -119.1912 XXZZ= -80.2061 YYZZ= -69.6701 XXYZ= 0.0003 YYXZ= -5.4948 ZZXY= -0.0005 N-N= 2.275509048813D+02 E-N=-9.934021167701D+02 KE= 2.311840076527D+02 Exact polarizability: 65.865 -0.001 73.839 -7.846 0.001 45.330 Approx polarizability: 63.460 -0.003 72.914 -9.115 0.003 42.210 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.2810 -3.1309 -0.0010 -0.0005 0.0002 2.6683 Low frequencies --- 3.8562 166.7001 284.3733 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8828234 2.3412795 1.2188684 Diagonal vibrational hyperpolarizability: -63.0142075 0.0125455 4.2579139 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.2810 166.7000 284.3733 Red. masses -- 7.0075 2.0104 4.4034 Frc consts -- 2.7645 0.0329 0.2098 IR Inten -- 9.3082 0.6929 1.1440 Raman Activ -- 186.0186 0.1522 5.9174 Depolar (P) -- 0.4421 0.7500 0.7500 Depolar (U) -- 0.6131 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 4 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 5 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 6 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 7 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 8 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 9 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 10 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 11 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 12 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 14 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 15 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 16 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 4 5 6 A A A Frequencies -- 324.4092 426.8815 476.4125 Red. masses -- 2.7560 2.5597 2.6351 Frc consts -- 0.1709 0.2748 0.3524 IR Inten -- 0.5651 0.2493 2.9937 Raman Activ -- 10.2452 8.2717 7.0815 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 3 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 4 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 5 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 6 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 7 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 8 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 9 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 12 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 13 1 -0.27 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 14 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 15 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 16 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 7 8 9 A A A Frequencies -- 567.4487 668.8208 730.5969 Red. masses -- 2.6461 2.0082 1.1030 Frc consts -- 0.5020 0.5293 0.3469 IR Inten -- 0.5499 0.2278 4.0999 Raman Activ -- 6.5168 1.1960 15.1479 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 3 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 4 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 5 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 6 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 7 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 8 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 9 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 10 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 11 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 12 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 13 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 15 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 16 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.5103 867.7945 896.3840 Red. masses -- 1.2067 1.2975 1.4427 Frc consts -- 0.4432 0.5757 0.6830 IR Inten -- 45.8217 0.7166 1.1307 Raman Activ -- 9.6581 107.7131 4.5574 Depolar (P) -- 0.6673 0.2147 0.7500 Depolar (U) -- 0.8004 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 0.05 0.02 -0.04 0.02 2 6 -0.06 -0.01 -0.04 0.04 -0.04 -0.01 0.11 0.03 0.05 3 1 0.36 0.11 0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 4 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 0.29 0.13 0.18 5 1 0.37 0.04 0.29 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 6 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 7 6 0.01 -0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 8 1 0.37 -0.04 0.29 -0.04 0.04 -0.07 0.09 -0.01 0.12 9 1 0.36 -0.11 0.29 0.24 -0.04 0.04 0.44 -0.11 0.32 10 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 -0.29 0.13 -0.18 11 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 12 6 0.01 0.01 0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 13 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 14 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 15 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 0.01 -0.02 -0.03 13 14 15 A A A Frequencies -- 966.4466 1045.2118 1090.3356 Red. masses -- 1.0262 1.7385 1.2142 Frc consts -- 0.5647 1.1190 0.8505 IR Inten -- 0.4620 16.8234 18.8381 Raman Activ -- 7.3618 11.3272 6.4888 Depolar (P) -- 0.6250 0.0495 0.1019 Depolar (U) -- 0.7692 0.0943 0.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 4 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 5 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 6 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 8 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 9 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 10 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 11 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 12 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 13 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 15 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 16 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1097.9341 1115.9594 1145.9247 Red. masses -- 1.1650 1.1513 1.2007 Frc consts -- 0.8274 0.8447 0.9290 IR Inten -- 15.9650 0.6162 12.5548 Raman Activ -- 1.8887 0.4122 0.8714 Depolar (P) -- 0.7499 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 0.02 2 6 -0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 3 1 -0.27 -0.04 -0.16 0.09 0.02 0.08 -0.12 -0.04 -0.14 4 1 -0.30 -0.07 -0.13 0.06 0.00 0.02 0.20 0.09 0.13 5 1 -0.03 0.04 0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 6 6 0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 7 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 8 1 0.03 0.04 -0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 9 1 0.27 -0.04 0.16 -0.09 0.02 -0.08 0.12 -0.04 0.14 10 1 0.30 -0.07 0.14 -0.06 0.00 -0.02 -0.20 0.09 -0.13 11 6 0.05 -0.01 0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 12 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 13 1 -0.12 0.11 -0.06 0.54 0.00 0.12 0.25 -0.01 0.07 14 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 -0.08 -0.02 -0.04 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 16 1 0.13 0.11 0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 19 20 21 A A A Frequencies -- 1176.2588 1176.5575 1213.3143 Red. masses -- 1.3078 1.1862 1.4725 Frc consts -- 1.0661 0.9675 1.2772 IR Inten -- 2.1024 57.7796 1.0158 Raman Activ -- 0.7755 1.2734 12.8655 Depolar (P) -- 0.7368 0.5404 0.1318 Depolar (U) -- 0.8485 0.7016 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.05 0.04 -0.01 0.04 -0.07 0.01 0.04 2 6 0.01 0.01 0.02 0.01 0.02 -0.02 0.07 0.08 -0.05 3 1 0.30 0.03 0.13 -0.08 -0.04 -0.15 0.28 0.04 -0.01 4 1 0.47 0.08 0.18 -0.35 0.04 -0.08 -0.17 0.26 0.11 5 1 0.03 0.00 0.03 -0.05 0.14 0.03 -0.17 0.46 0.02 6 6 -0.01 0.02 -0.01 0.00 -0.01 -0.03 0.07 -0.08 -0.05 7 6 0.05 -0.02 0.03 0.06 0.00 0.05 -0.07 -0.01 0.04 8 1 -0.01 0.06 -0.04 -0.05 -0.13 0.01 -0.17 -0.46 0.02 9 1 -0.25 0.01 -0.07 -0.18 0.05 -0.19 0.28 -0.04 -0.01 10 1 -0.31 0.09 -0.14 -0.49 -0.01 -0.13 -0.17 -0.26 0.11 11 6 0.07 -0.02 0.03 0.06 0.01 0.03 -0.02 -0.01 -0.01 12 6 -0.08 -0.02 -0.03 0.03 -0.01 0.02 -0.02 0.01 -0.01 13 1 -0.20 0.05 -0.05 -0.35 0.15 -0.11 0.12 -0.06 0.04 14 1 -0.26 0.08 -0.11 -0.33 0.12 -0.14 0.14 -0.06 0.06 15 1 0.36 0.12 0.15 -0.22 -0.09 -0.09 0.14 0.06 0.06 16 1 0.31 0.10 0.09 -0.26 -0.12 -0.08 0.12 0.06 0.04 22 23 24 A A A Frequencies -- 1230.9303 1349.7034 1387.0611 Red. masses -- 1.5184 1.8545 1.5018 Frc consts -- 1.3555 1.9905 1.7024 IR Inten -- 0.4121 0.6853 0.0015 Raman Activ -- 5.5565 41.4233 1.6199 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 2 6 -0.01 -0.08 0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 3 1 -0.39 0.13 0.31 0.15 0.00 0.03 0.06 0.00 0.02 4 1 0.21 -0.18 -0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 5 1 0.15 -0.34 -0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 6 6 0.01 -0.08 -0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 7 6 0.04 0.12 -0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 8 1 -0.15 -0.34 0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 9 1 0.39 0.13 -0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 10 1 -0.21 -0.18 0.01 0.32 0.01 0.07 0.17 0.21 -0.11 11 6 0.01 0.00 0.01 0.02 0.18 0.00 -0.03 0.00 0.10 12 6 -0.01 0.00 -0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 -0.02 0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.13 14 1 -0.04 0.01 -0.02 -0.11 0.35 0.02 0.09 -0.35 -0.07 15 1 0.04 0.01 0.02 -0.11 -0.35 0.02 -0.09 -0.35 0.07 16 1 0.02 0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 25 26 27 A A A Frequencies -- 1401.3939 1438.6604 1597.4729 Red. masses -- 1.4790 1.5598 1.2299 Frc consts -- 1.7113 1.9021 1.8493 IR Inten -- 0.0236 0.4914 2.9574 Raman Activ -- 4.8562 5.5074 5.3734 Depolar (P) -- 0.7500 0.3017 0.7500 Depolar (U) -- 0.8571 0.4636 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 2 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 3 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 4 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 5 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 6 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 7 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 8 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 9 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 10 1 -0.21 -0.21 0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 11 6 -0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 12 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 13 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 14 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 15 1 -0.17 -0.33 0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1361 1634.0838 1690.4314 Red. masses -- 1.1065 1.8250 1.2488 Frc consts -- 1.7388 2.8712 2.1024 IR Inten -- 2.7751 7.5518 3.6905 Raman Activ -- 4.4658 11.7968 12.2724 Depolar (P) -- 0.7500 0.4570 0.5179 Depolar (U) -- 0.8571 0.6273 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 0.18 0.02 -0.01 0.01 0.01 3 1 0.01 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 4 1 -0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 5 1 0.00 -0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 6 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 8 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 9 1 -0.01 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 10 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 11 6 0.01 0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 12 6 -0.01 0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 13 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 14 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 15 1 0.01 -0.38 0.31 -0.05 0.15 -0.14 -0.02 0.25 -0.25 16 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.7772 1736.3851 3315.6637 Red. masses -- 1.8394 2.0139 1.0595 Frc consts -- 3.2240 3.5774 6.8626 IR Inten -- 2.7586 2.7280 1.9093 Raman Activ -- 16.6176 9.1886 7.4426 Depolar (P) -- 0.7297 0.7500 0.7500 Depolar (U) -- 0.8437 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 2 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 3 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 -0.02 0.30 -0.04 4 1 0.07 -0.38 -0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 5 1 -0.07 0.12 0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 6 6 0.04 0.11 -0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 7 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 8 1 -0.07 -0.12 0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 9 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 0.02 0.30 0.04 10 1 0.07 0.38 -0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 14 1 0.04 -0.22 -0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 15 1 0.04 0.22 -0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2731 3323.5766 3331.7553 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9500 6.9159 7.0013 IR Inten -- 0.8351 11.0911 32.0924 Raman Activ -- 73.4794 77.0848 8.0496 Depolar (P) -- 0.7500 0.5748 0.7500 Depolar (U) -- 0.8571 0.7300 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 1 0.01 -0.21 0.03 -0.04 0.54 -0.07 -0.03 0.46 -0.06 4 1 0.02 0.02 -0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 5 1 0.26 0.24 -0.37 -0.13 -0.12 0.19 0.18 0.17 -0.26 6 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 7 6 0.00 0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 8 1 -0.26 0.24 0.37 -0.13 0.12 0.19 -0.18 0.17 0.26 9 1 -0.01 -0.21 -0.03 -0.04 -0.54 -0.07 0.03 0.45 0.06 10 1 -0.02 0.02 0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 11 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.03 -0.11 -0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 14 1 -0.16 -0.18 0.27 0.07 0.07 -0.11 0.07 0.07 -0.11 15 1 0.16 -0.17 -0.27 0.07 -0.07 -0.11 -0.07 0.07 0.10 16 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 37 38 39 A A A Frequencies -- 3334.8077 3348.1205 3395.5683 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9807 7.1997 7.5509 IR Inten -- 12.9099 14.2408 0.4466 Raman Activ -- 127.9080 227.4635 57.9189 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1592 0.2120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 2 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 1 0.01 -0.13 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 4 1 0.01 0.02 -0.04 0.07 0.09 -0.21 0.06 0.06 -0.16 5 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 8 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 9 1 0.01 0.13 0.01 0.01 0.19 0.02 0.01 0.14 0.01 10 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 11 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 12 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 13 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 14 1 0.26 0.27 -0.41 0.02 0.02 -0.04 0.16 0.18 -0.25 15 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 16 1 -0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.3868 3409.0331 3425.5322 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6126 7.6132 7.7085 IR Inten -- 12.8755 4.7685 20.2561 Raman Activ -- 14.1059 80.8412 37.7536 Depolar (P) -- 0.7500 0.7163 0.6933 Depolar (U) -- 0.8571 0.8347 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.03 -0.36 0.03 0.03 -0.37 0.04 -0.01 0.08 -0.01 4 1 -0.17 -0.19 0.49 -0.17 -0.19 0.50 0.04 0.05 -0.12 5 1 -0.04 -0.04 0.06 -0.05 -0.05 0.07 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 0.05 0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 8 1 0.04 -0.04 -0.06 -0.05 0.05 0.07 0.01 -0.01 -0.01 9 1 -0.03 -0.35 -0.03 0.03 0.37 0.04 -0.01 -0.08 -0.01 10 1 0.17 -0.19 -0.49 -0.17 0.20 0.50 0.04 -0.05 -0.12 11 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 12 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.06 13 1 0.02 -0.09 -0.16 0.02 -0.07 -0.12 0.06 -0.29 -0.48 14 1 0.07 0.07 -0.11 0.03 0.04 -0.05 0.18 0.20 -0.28 15 1 -0.07 0.07 0.10 0.03 -0.04 -0.05 0.18 -0.20 -0.28 16 1 -0.02 -0.09 0.16 0.02 0.07 -0.12 0.06 0.29 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.98758 498.01025 766.53305 X 0.99975 0.00002 -0.02224 Y -0.00002 1.00000 0.00001 Z 0.02224 -0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17392 0.11299 Rotational constants (GHZ): 4.44531 3.62390 2.35442 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.4 (Joules/Mol) 95.29958 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.84 409.15 466.75 614.19 685.45 (Kelvin) 816.43 962.28 1051.16 1135.93 1248.56 1289.70 1390.50 1503.82 1568.75 1579.68 1605.61 1648.73 1692.37 1692.80 1745.69 1771.03 1941.92 1995.67 2016.29 2069.91 2298.40 2349.72 2351.08 2432.15 2481.57 2498.27 4770.49 4775.69 4781.88 4793.65 4798.04 4817.19 4885.46 4903.90 4904.83 4928.57 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445651 Sum of electronic and thermal Enthalpies= -231.444707 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.704 74.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.742 9.198 Vibration 1 0.624 1.883 2.472 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286037D-56 -56.543578 -130.196399 Total V=0 0.204841D+14 13.311418 30.650672 Vib (Bot) 0.694444D-69 -69.158363 -159.243015 Vib (Bot) 1 0.121020D+01 0.082859 0.190789 Vib (Bot) 2 0.674520D+00 -0.171005 -0.393753 Vib (Bot) 3 0.577927D+00 -0.238127 -0.548309 Vib (Bot) 4 0.409158D+00 -0.388109 -0.893655 Vib (Bot) 5 0.352132D+00 -0.453294 -1.043748 Vib (Bot) 6 0.271907D+00 -0.565580 -1.302296 Vib (V=0) 0.497316D+01 0.696633 1.604056 Vib (V=0) 1 0.180943D+01 0.257541 0.593009 Vib (V=0) 2 0.133963D+01 0.126985 0.292393 Vib (V=0) 3 0.126420D+01 0.101815 0.234438 Vib (V=0) 4 0.114607D+01 0.059212 0.136341 Vib (V=0) 5 0.111155D+01 0.045930 0.105758 Vib (V=0) 6 0.106915D+01 0.029039 0.066865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140925D+06 5.148987 11.855982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012020 0.000008241 0.000006389 2 6 0.000028748 -0.000022733 -0.000004658 3 1 0.000005261 0.000000683 0.000002680 4 1 -0.000008419 -0.000008059 0.000002761 5 1 -0.000002265 -0.000002730 -0.000004916 6 6 -0.000000023 0.000027447 -0.000011051 7 6 0.000007894 -0.000009173 0.000014162 8 1 -0.000002225 0.000003774 -0.000005668 9 1 0.000001957 0.000002444 -0.000004013 10 1 -0.000010331 -0.000000944 0.000006946 11 6 -0.000024685 0.000075781 -0.000000916 12 6 0.000005572 -0.000073563 -0.000004420 13 1 0.000005182 0.000003873 -0.000001631 14 1 0.000002567 0.000009981 0.000008389 15 1 -0.000000352 -0.000008380 0.000002830 16 1 0.000003139 -0.000006644 -0.000006884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075781 RMS 0.000017973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085116 RMS 0.000010530 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07231 0.00229 0.01414 0.01505 0.01851 Eigenvalues --- 0.02140 0.02468 0.02967 0.03364 0.03368 Eigenvalues --- 0.03854 0.03920 0.04371 0.05596 0.06056 Eigenvalues --- 0.06095 0.06480 0.06620 0.06803 0.06936 Eigenvalues --- 0.07563 0.08193 0.09014 0.12007 0.14430 Eigenvalues --- 0.15039 0.17342 0.20693 0.38474 0.39310 Eigenvalues --- 0.39344 0.39535 0.39624 0.39643 0.39764 Eigenvalues --- 0.40463 0.40575 0.40581 0.40861 0.51094 Eigenvalues --- 0.51585 0.55935 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D4 1 0.57682 0.57673 -0.17678 0.17656 -0.16149 D21 R12 D3 D24 R6 1 0.16145 -0.15221 -0.14441 0.14437 0.13814 Angle between quadratic step and forces= 81.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038862 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58887 0.00002 0.00000 0.00007 0.00007 2.58895 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.02348 0.00001 0.00000 0.00002 0.00002 2.02349 R4 4.17584 0.00000 0.00000 -0.00038 -0.00038 4.17547 R5 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R6 2.63521 -0.00003 0.00000 -0.00008 -0.00008 2.63512 R7 2.58890 0.00001 0.00000 0.00004 0.00004 2.58895 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R10 2.02347 0.00001 0.00000 0.00002 0.00002 2.02349 R11 4.17537 0.00001 0.00000 0.00010 0.00010 4.17547 R12 2.60015 -0.00009 0.00000 -0.00012 -0.00012 2.60004 R13 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R14 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R15 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R16 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 A1 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A2 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A3 1.77320 0.00000 0.00000 -0.00003 -0.00003 1.77317 A4 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A5 1.80507 0.00001 0.00000 0.00011 0.00011 1.80517 A6 1.49931 -0.00001 0.00000 0.00004 0.00004 1.49935 A7 2.07546 0.00001 0.00000 0.00001 0.00001 2.07547 A8 2.12014 -0.00001 0.00000 -0.00006 -0.00006 2.12008 A9 2.06425 0.00000 0.00000 0.00002 0.00002 2.06427 A10 2.12006 0.00000 0.00000 0.00002 0.00002 2.12008 A11 2.06429 0.00000 0.00000 -0.00002 -0.00002 2.06427 A12 2.07547 0.00001 0.00000 0.00000 0.00000 2.07547 A13 2.09378 0.00000 0.00000 -0.00005 -0.00005 2.09373 A14 2.10872 0.00000 0.00000 0.00006 0.00006 2.10878 A15 1.77315 0.00000 0.00000 0.00001 0.00001 1.77317 A16 2.00105 0.00000 0.00000 0.00001 0.00001 2.00107 A17 1.80519 0.00000 0.00000 -0.00001 -0.00001 1.80517 A18 1.49939 0.00000 0.00000 -0.00004 -0.00004 1.49935 A19 1.90485 0.00001 0.00000 0.00004 0.00004 1.90489 A20 1.60176 0.00000 0.00000 -0.00022 -0.00022 1.60154 A21 1.58841 0.00000 0.00000 0.00013 0.00013 1.58854 A22 2.09395 0.00000 0.00000 0.00003 0.00003 2.09397 A23 2.09018 0.00000 0.00000 -0.00007 -0.00007 2.09010 A24 2.00997 0.00001 0.00000 0.00007 0.00007 2.01004 A25 1.90490 0.00000 0.00000 -0.00001 -0.00001 1.90489 A26 1.58864 0.00000 0.00000 -0.00010 -0.00010 1.58854 A27 1.60125 0.00000 0.00000 0.00028 0.00028 1.60154 A28 2.09016 -0.00001 0.00000 -0.00005 -0.00005 2.09010 A29 2.09403 0.00000 0.00000 -0.00006 -0.00006 2.09397 A30 2.01000 0.00001 0.00000 0.00004 0.00004 2.01004 D1 -0.09241 -0.00001 0.00000 -0.00028 -0.00028 -0.09269 D2 -2.99960 0.00000 0.00000 -0.00012 -0.00012 -2.99972 D3 -2.79382 -0.00001 0.00000 -0.00016 -0.00016 -2.79398 D4 0.58217 0.00000 0.00000 0.00000 0.00000 0.58217 D5 1.88101 0.00000 0.00000 -0.00018 -0.00018 1.88083 D6 -1.02618 0.00001 0.00000 -0.00002 -0.00002 -1.02620 D7 0.88158 0.00001 0.00000 0.00073 0.00073 0.88231 D8 3.01293 0.00000 0.00000 0.00063 0.00063 3.01356 D9 -1.25936 0.00001 0.00000 0.00068 0.00068 -1.25868 D10 3.06271 0.00000 0.00000 0.00074 0.00074 3.06346 D11 -1.08912 0.00000 0.00000 0.00064 0.00064 -1.08848 D12 0.92178 0.00000 0.00000 0.00068 0.00068 0.92246 D13 -1.22410 0.00000 0.00000 0.00075 0.00075 -1.22335 D14 0.90725 0.00000 0.00000 0.00065 0.00065 0.90789 D15 2.91814 0.00000 0.00000 0.00069 0.00069 2.91884 D16 0.00028 -0.00001 0.00000 -0.00028 -0.00028 0.00000 D17 2.90876 -0.00001 0.00000 -0.00027 -0.00027 2.90849 D18 -2.90837 0.00000 0.00000 -0.00012 -0.00012 -2.90849 D19 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D20 2.99977 0.00000 0.00000 -0.00005 -0.00005 2.99972 D21 -0.58217 0.00000 0.00000 0.00000 0.00000 -0.58217 D22 1.02622 0.00000 0.00000 -0.00002 -0.00002 1.02620 D23 0.09274 0.00000 0.00000 -0.00005 -0.00005 0.09269 D24 2.79398 0.00000 0.00000 0.00000 0.00000 2.79398 D25 -1.88081 0.00000 0.00000 -0.00002 -0.00002 -1.88083 D26 -0.88301 0.00000 0.00000 0.00070 0.00070 -0.88231 D27 1.25804 0.00000 0.00000 0.00064 0.00064 1.25868 D28 -3.01427 0.00000 0.00000 0.00071 0.00071 -3.01356 D29 -3.06421 0.00000 0.00000 0.00075 0.00075 -3.06346 D30 -0.92316 0.00000 0.00000 0.00070 0.00070 -0.92246 D31 1.08772 0.00001 0.00000 0.00077 0.00077 1.08848 D32 1.22260 0.00000 0.00000 0.00075 0.00075 1.22335 D33 -2.91953 0.00000 0.00000 0.00069 0.00069 -2.91884 D34 -0.90866 0.00001 0.00000 0.00076 0.00076 -0.90789 D35 0.00080 0.00000 0.00000 -0.00080 -0.00080 0.00000 D36 -1.79202 0.00000 0.00000 -0.00064 -0.00064 -1.79266 D37 1.81134 0.00000 0.00000 -0.00049 -0.00049 1.81086 D38 -1.81029 0.00000 0.00000 -0.00057 -0.00057 -1.81086 D39 2.68007 0.00000 0.00000 -0.00040 -0.00040 2.67966 D40 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D41 1.79331 0.00000 0.00000 -0.00065 -0.00065 1.79266 D42 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D43 -2.67933 0.00000 0.00000 -0.00033 -0.00033 -2.67966 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-2.539739D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2098 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3945 -DE/DX = 0.0 ! ! R7 R(6,7) 1.37 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R11 R(7,11) 2.2095 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3759 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8253 -DE/DX = 0.0 ! ! A3 A(2,1,12) 101.5968 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6528 -DE/DX = 0.0 ! ! A5 A(3,1,12) 103.4228 -DE/DX = 0.0 ! ! A6 A(4,1,12) 85.904 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.9152 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.4752 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.2729 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.4706 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.275 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.9158 -DE/DX = 0.0 ! ! A13 A(6,7,9) 119.965 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.8205 -DE/DX = 0.0 ! ! A15 A(6,7,11) 101.5941 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.652 -DE/DX = 0.0 ! ! A17 A(9,7,11) 103.4295 -DE/DX = 0.0 ! ! A18 A(10,7,11) 85.9086 -DE/DX = 0.0 ! ! A19 A(7,11,12) 109.1397 -DE/DX = 0.0 ! ! A20 A(7,11,13) 91.7738 -DE/DX = 0.0 ! ! A21 A(7,11,14) 91.0092 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.9744 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7582 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1629 -DE/DX = 0.0 ! ! A25 A(1,12,11) 109.1427 -DE/DX = 0.0 ! ! A26 A(1,12,15) 91.0226 -DE/DX = 0.0 ! ! A27 A(1,12,16) 91.7451 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.7572 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.979 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1647 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -5.2945 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -171.8644 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -160.0743 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 33.3558 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) 107.7741 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) -58.7957 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 50.5108 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 172.6282 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) -72.1559 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 175.4806 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -62.402 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 52.8139 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) -70.136 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 51.9814 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) 167.1973 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 0.0159 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 166.6597 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) -166.6373 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) 0.0065 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) 171.8743 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) -33.3559 -DE/DX = 0.0 ! ! D22 D(2,6,7,11) 58.7983 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 5.3137 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 160.0835 -DE/DX = 0.0 ! ! D25 D(8,6,7,11) -107.7622 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -50.5927 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 72.0806 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -172.7049 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) -175.5662 -DE/DX = 0.0 ! ! D30 D(9,7,11,13) -52.8929 -DE/DX = 0.0 ! ! D31 D(9,7,11,14) 62.3216 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 70.05 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -167.2767 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) -52.0622 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) 0.0461 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -102.6754 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 103.7823 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) -103.722 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 153.5566 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0143 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 102.7493 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0279 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -153.5144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RHF|3-21G|C6H10|LKB10|24-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.2849227307,1.4420842422,0.5189680475|C,1.230 3282481,0.8187746203,-0.2520824405|H,0.1169043444,2.4978301923,0.41281 73042|H,-0.0040182449,1.0369437542,1.4670923384|H,1.7324424717,1.38344 22722,-1.0159654732|C,1.3607553855,-0.5695563154,-0.2635170356|C,0.548 88251,-1.370470881,0.4956049483|H,1.9581514206,-1.0183118119,-1.035667 6625|H,0.5803155065,-2.4371830374,0.3721473063|H,0.1907989139,-1.04164 02432,1.4496525886|C,-1.4518161198,-0.8244078751,-0.2665985835|C,-1.58 07686353,0.5454251777,-0.2544953069|H,-1.2765014006,-1.3371136205,-1.1 901814695|H,-1.9243393758,-1.4109808406,0.4986596055|H,-2.1528188602,1 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:52:54 2013.