Entering Link 1 = C:\G09W\l1.exe PID= 2196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Boat_T S_QST2_2.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=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=20,27=202/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Boat TS QST2 1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.56577 -1.63601 -1.96944 C 0.42323 -1.34388 -1.35092 C 0.32078 -0.73668 0.02869 C -0.31526 0.64341 -0.32909 C -0.42658 0.50005 -1.82894 C 0.24174 1.23689 -2.71423 H 1.58702 -2.05693 -2.96958 H -0.5256 -1.52272 -1.85608 H -1.09491 -0.28743 -2.17632 H 0.917 2.02871 -2.40083 H 0.1395 1.08392 -3.78382 H 2.5287 -1.4684 -1.49423 H -0.33262 -1.30832 0.70096 H 1.29566 -0.63047 0.52029 H 0.32068 1.48504 -0.02815 H -1.28905 0.76697 0.16295 -------------- Boat TS QST2 2 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.32172 0.65742 -0.33272 C -0.43304 0.51406 -1.83258 C 0.23528 1.2509 -2.71786 C 1.55931 -1.622 -1.97308 C 0.41677 -1.32987 -1.35455 C 0.31432 -0.72266 0.02505 H -1.29551 0.78098 0.15932 H -1.10137 -0.27342 -2.17995 H -0.53206 -1.50871 -1.85971 H 1.2892 -0.61646 0.51665 H -0.33908 -1.29431 0.69732 H 0.31423 1.49905 -0.03178 H 0.13304 1.09793 -3.78746 H 0.91054 2.04272 -2.40446 H 2.52225 -1.45438 -1.49786 H 1.58056 -2.04292 -2.97321 Iteration 1 RMS(Cart)= 0.08444959 RMS(Int)= 0.22199332 Iteration 2 RMS(Cart)= 0.05239466 RMS(Int)= 0.16030981 Iteration 3 RMS(Cart)= 0.05594964 RMS(Int)= 0.11015296 Iteration 4 RMS(Cart)= 0.05829622 RMS(Int)= 0.06794095 Iteration 5 RMS(Cart)= 0.05047285 RMS(Int)= 0.03323233 Iteration 6 RMS(Cart)= 0.03894921 RMS(Int)= 0.01676346 Iteration 7 RMS(Cart)= 0.00071310 RMS(Int)= 0.01675860 Iteration 8 RMS(Cart)= 0.00000195 RMS(Int)= 0.01675860 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01675860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 1.3317 1.5108 estimate D2E/DX2 ! ! R2 R(1,7) 1.0917 1.0853 1.098 estimate D2E/DX2 ! ! R3 R(1,12) 1.0919 1.0868 1.097 estimate D2E/DX2 ! ! R4 R(2,3) 1.4212 1.5108 1.3317 estimate D2E/DX2 ! ! R5 R(2,8) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R6 R(3,4) 2.4055 1.5612 3.2498 estimate D2E/DX2 ! ! R7 R(3,13) 1.0917 1.098 1.0853 estimate D2E/DX2 ! ! R8 R(3,14) 1.0919 1.097 1.0868 estimate D2E/DX2 ! ! R9 R(4,5) 1.4212 1.5108 1.3317 estimate D2E/DX2 ! ! R10 R(4,15) 1.0919 1.097 1.0868 estimate D2E/DX2 ! ! R11 R(4,16) 1.0917 1.098 1.0853 estimate D2E/DX2 ! ! R12 R(5,6) 1.4212 1.3317 1.5108 estimate D2E/DX2 ! ! R13 R(5,9) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R14 R(6,10) 1.0919 1.0868 1.097 estimate D2E/DX2 ! ! R15 R(6,11) 1.0917 1.0853 1.098 estimate D2E/DX2 ! ! R16 R(1,6) 2.4055 3.2498 1.5612 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.611 121.9991 112.9671 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.2534 121.5509 112.8227 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.6395 116.4494 107.7501 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7443 124.7846 124.7846 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6212 119.7188 115.4827 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6212 115.4827 119.7188 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.178 100.0 64.0848 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.611 112.9671 121.9991 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.2534 112.8227 121.5509 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.6684 110.9838 98.0269 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.1644 112.2833 108.9562 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.6395 107.7501 116.4494 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.178 100.0 64.0848 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.1644 112.2833 108.9562 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.6684 110.9838 98.0269 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.2534 112.8227 121.5509 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.611 112.9671 121.9991 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.6395 107.7501 116.4494 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7443 124.7846 124.7846 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6212 115.4827 119.7188 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6212 119.7188 115.4827 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.2534 121.5509 112.8227 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.611 121.9991 112.9671 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.6395 116.4494 107.7501 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.178 64.0848 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.6684 98.0269 110.9838 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.1644 108.9562 112.2833 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.178 64.0848 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.1644 108.9562 112.2833 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.6684 98.0269 110.9838 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 153.4886 -178.9564 127.2881 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -27.8734 -0.3758 -54.0774 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 3.5599 1.327 4.7689 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -177.8021 179.9076 -176.5966 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 105.2162 114.6995 95.8802 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -153.4886 -127.2881 178.9564 estimate D2E/DX2 ! ! D7 D(1,2,3,14) -3.5599 -4.7689 -1.327 estimate D2E/DX2 ! ! D8 D(8,2,3,4) -73.4219 -63.935 -82.7004 estimate D2E/DX2 ! ! D9 D(8,2,3,13) 27.8734 54.0774 0.3758 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 177.8021 176.5966 -179.9076 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -118.3608 -119.8617 -116.6297 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 119.7068 119.4717 121.7664 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -119.7068 -119.4717 -121.7664 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 121.9324 120.6666 121.6039 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 118.3608 119.8617 116.6297 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -121.9324 -120.6666 -121.6039 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -105.2162 -114.6995 -95.8802 estimate D2E/DX2 ! ! D21 D(3,4,5,9) 73.4219 63.935 82.7004 estimate D2E/DX2 ! ! D22 D(15,4,5,6) 3.5599 4.7689 1.327 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -177.8021 -176.5966 179.9076 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 153.4886 127.2881 -178.9564 estimate D2E/DX2 ! ! D25 D(16,4,5,9) -27.8734 -54.0774 -0.3758 estimate D2E/DX2 ! ! D26 D(4,5,6,10) -3.5599 -1.327 -4.7689 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -153.4886 178.9564 -127.2881 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 177.8021 -179.9076 176.5966 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 27.8734 0.3758 54.0774 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -105.2162 -95.8802 -114.6995 estimate D2E/DX2 ! ! D31 D(6,1,2,8) 73.4219 82.7004 63.935 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 118.3608 116.6297 119.8617 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -119.7068 -121.7664 -119.4717 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 119.7068 121.7664 119.4717 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -121.9324 -121.6039 -120.6666 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -118.3608 -116.6297 -119.8617 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 121.9324 121.6039 120.6666 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 105.2162 95.8802 114.6995 estimate D2E/DX2 ! ! D42 D(9,5,6,1) -73.4219 -82.7004 -63.935 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 1.496983 -1.236056 -2.146484 2 6 0 0.379143 -1.305616 -1.271565 3 6 0 0.441264 -1.130503 0.137465 4 6 0 -0.538772 0.995994 -0.413817 5 6 0 -0.443285 0.478902 -1.734191 6 6 0 0.516948 0.890441 -2.697767 7 1 0 1.494320 -1.775178 -3.095732 8 1 0 -0.599598 -1.485314 -1.715668 9 1 0 -1.143617 -0.304894 -2.021685 10 1 0 1.208137 1.698805 -2.450726 11 1 0 0.304087 0.807408 -3.765252 12 1 0 2.494869 -1.093166 -1.726923 13 1 0 -0.301199 -1.595658 0.788703 14 1 0 1.412466 -0.984945 0.614753 15 1 0 0.125734 1.807026 -0.109049 16 1 0 -1.491431 0.986927 0.119182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421228 0.000000 3 C 2.518355 1.421228 0.000000 4 C 3.482597 2.622157 2.405488 0.000000 5 C 2.622157 2.018642 2.622157 1.421228 0.000000 6 C 2.405488 2.622157 3.482597 2.518355 1.421228 7 H 1.091664 2.188993 3.460938 4.359532 3.269400 8 H 2.154852 1.089703 2.154852 2.802750 1.970513 9 H 2.802750 1.970513 2.802750 2.154852 1.089703 10 H 2.964693 3.332296 3.910475 2.773920 2.174577 11 H 2.866907 3.269400 4.359532 3.460938 2.188993 12 H 1.091890 2.174577 2.773920 3.910475 3.332296 13 H 3.460938 2.188993 1.091664 2.866907 3.269400 14 H 2.773920 2.174577 1.091890 2.964693 3.332296 15 H 3.910475 3.332296 2.964693 1.091890 2.174577 16 H 4.359532 3.269400 2.866907 1.091664 2.188993 6 7 8 9 10 6 C 0.000000 7 H 2.866907 0.000000 8 H 2.802750 2.524498 0.000000 9 H 2.154852 3.205311 1.335288 0.000000 10 H 1.091890 3.544924 3.734546 3.119236 0.000000 11 H 1.091664 2.921414 3.205311 2.524498 1.827533 12 H 2.964693 1.827533 3.119236 3.734546 3.158270 13 H 4.359532 4.283100 2.524498 3.205311 4.860605 14 H 3.910475 3.794584 3.119236 3.734546 4.079390 15 H 2.773920 4.860605 3.734546 3.119236 2.582006 16 H 3.460938 5.184554 3.205311 2.524498 3.794584 11 12 13 14 15 11 H 0.000000 12 H 3.544924 0.000000 13 H 5.184554 3.794584 0.000000 14 H 4.860605 2.582006 1.827533 0.000000 15 H 3.794584 4.079390 3.544924 3.158270 0.000000 16 H 4.283100 4.860605 2.921414 3.544924 1.827533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259177 1.202744 0.198850 2 6 0 0.000000 1.009321 -0.431190 3 6 0 1.259177 1.202744 0.198850 4 6 0 1.259177 -1.202744 0.198850 5 6 0 0.000000 -1.009321 -0.431190 6 6 0 -1.259177 -1.202744 0.198850 7 1 0 -2.141550 1.460707 -0.389881 8 1 0 0.000000 0.667644 -1.465941 9 1 0 0.000000 -0.667644 -1.465941 10 1 0 -1.291003 -1.579135 1.223321 11 1 0 -2.141550 -1.460707 -0.389881 12 1 0 -1.291003 1.579135 1.223321 13 1 0 2.141550 1.460707 -0.389881 14 1 0 1.291003 1.579135 1.223321 15 1 0 1.291003 -1.579135 1.223321 16 1 0 2.141550 -1.460707 -0.389881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2594721 3.8645187 2.3533216 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9315390959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.439810496 A.U. after 11 cycles Convg = 0.3846D-08 -V/T = 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17756 -11.17650 -11.17606 -11.17565 -11.17514 Alpha occ. eigenvalues -- -11.17485 -1.10377 -1.01352 -0.92389 -0.87610 Alpha occ. eigenvalues -- -0.81459 -0.71166 -0.66172 -0.60886 -0.60046 Alpha occ. eigenvalues -- -0.56561 -0.53619 -0.53520 -0.50954 -0.48958 Alpha occ. eigenvalues -- -0.45115 -0.26925 -0.24949 Alpha virt. eigenvalues -- 0.10405 0.11210 0.23954 0.29162 0.30672 Alpha virt. eigenvalues -- 0.31591 0.34517 0.34672 0.36008 0.36055 Alpha virt. eigenvalues -- 0.36685 0.39456 0.47998 0.50044 0.54042 Alpha virt. eigenvalues -- 0.57632 0.61965 0.83007 0.86522 0.95368 Alpha virt. eigenvalues -- 0.97157 0.97878 1.02053 1.03533 1.03681 Alpha virt. eigenvalues -- 1.04353 1.06428 1.10901 1.15860 1.22794 Alpha virt. eigenvalues -- 1.24672 1.25293 1.25538 1.30589 1.31284 Alpha virt. eigenvalues -- 1.35010 1.35110 1.35476 1.36629 1.36955 Alpha virt. eigenvalues -- 1.43886 1.44160 1.59637 1.61591 1.76876 Alpha virt. eigenvalues -- 1.78183 1.78696 2.05492 2.12660 2.36982 Alpha virt. eigenvalues -- 3.00341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266549 0.467292 -0.072882 -0.004731 -0.058558 0.034154 2 C 0.467292 5.819058 0.467292 -0.058558 -0.485127 -0.058558 3 C -0.072882 0.467292 5.266549 0.034154 -0.058558 -0.004731 4 C -0.004731 -0.058558 0.034154 5.266549 0.467292 -0.072882 5 C -0.058558 -0.485127 -0.058558 0.467292 5.819058 0.467292 6 C 0.034154 -0.058558 -0.004731 -0.072882 0.467292 5.266549 7 H 0.389413 -0.047259 0.001906 -0.000015 0.000553 -0.001814 8 H -0.043536 0.418678 -0.043536 0.001542 -0.039528 0.001542 9 H 0.001542 -0.039528 0.001542 -0.043536 0.418678 -0.043536 10 H -0.000995 0.001145 0.000139 0.000275 -0.051828 0.393208 11 H -0.001814 0.000553 -0.000015 0.001906 -0.047259 0.389413 12 H 0.393208 -0.051828 0.000275 0.000139 0.001145 -0.000995 13 H 0.001906 -0.047259 0.389413 -0.001814 0.000553 -0.000015 14 H 0.000275 -0.051828 0.393208 -0.000995 0.001145 0.000139 15 H 0.000139 0.001145 -0.000995 0.393208 -0.051828 0.000275 16 H -0.000015 0.000553 -0.001814 0.389413 -0.047259 0.001906 7 8 9 10 11 12 1 C 0.389413 -0.043536 0.001542 -0.000995 -0.001814 0.393208 2 C -0.047259 0.418678 -0.039528 0.001145 0.000553 -0.051828 3 C 0.001906 -0.043536 0.001542 0.000139 -0.000015 0.000275 4 C -0.000015 0.001542 -0.043536 0.000275 0.001906 0.000139 5 C 0.000553 -0.039528 0.418678 -0.051828 -0.047259 0.001145 6 C -0.001814 0.001542 -0.043536 0.393208 0.389413 -0.000995 7 H 0.469820 -0.001201 0.000104 0.000005 -0.000121 -0.025324 8 H -0.001201 0.486743 -0.020772 -0.000064 0.000104 0.001965 9 H 0.000104 -0.020772 0.486743 0.001965 -0.001201 -0.000064 10 H 0.000005 -0.000064 0.001965 0.472828 -0.025324 -0.000145 11 H -0.000121 0.000104 -0.001201 -0.025324 0.469820 0.000005 12 H -0.025324 0.001965 -0.000064 -0.000145 0.000005 0.472828 13 H -0.000047 -0.001201 0.000104 0.000001 0.000000 0.000010 14 H 0.000010 0.001965 -0.000064 -0.000014 0.000001 0.001562 15 H 0.000001 -0.000064 0.001965 0.001562 0.000010 -0.000014 16 H 0.000000 0.000104 -0.001201 0.000010 -0.000047 0.000001 13 14 15 16 1 C 0.001906 0.000275 0.000139 -0.000015 2 C -0.047259 -0.051828 0.001145 0.000553 3 C 0.389413 0.393208 -0.000995 -0.001814 4 C -0.001814 -0.000995 0.393208 0.389413 5 C 0.000553 0.001145 -0.051828 -0.047259 6 C -0.000015 0.000139 0.000275 0.001906 7 H -0.000047 0.000010 0.000001 0.000000 8 H -0.001201 0.001965 -0.000064 0.000104 9 H 0.000104 -0.000064 0.001965 -0.001201 10 H 0.000001 -0.000014 0.001562 0.000010 11 H 0.000000 0.000001 0.000010 -0.000047 12 H 0.000010 0.001562 -0.000014 0.000001 13 H 0.469820 -0.025324 0.000005 -0.000121 14 H -0.025324 0.472828 -0.000145 0.000005 15 H 0.000005 -0.000145 0.472828 -0.025324 16 H -0.000121 0.000005 -0.025324 0.469820 Mulliken atomic charges: 1 1 C -0.371947 2 C -0.335770 3 C -0.371947 4 C -0.371947 5 C -0.335770 6 C -0.371947 7 H 0.213968 8 H 0.237262 9 H 0.237262 10 H 0.207233 11 H 0.213968 12 H 0.207233 13 H 0.213968 14 H 0.207233 15 H 0.207233 16 H 0.213968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049254 2 C -0.098509 3 C 0.049254 4 C 0.049254 5 C -0.098509 6 C 0.049254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 599.2670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3192 Tot= 0.3192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8747 YY= -43.2899 ZZ= -36.7048 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0818 YY= -4.3335 ZZ= 2.2517 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2837 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1248 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.1911 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.8918 YYYY= -420.0067 ZZZZ= -92.4551 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.9219 XXZZ= -72.7293 YYZZ= -75.8378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.269315390959D+02 E-N=-9.915892344298D+02 KE= 2.307992453732D+02 Symmetry A1 KE= 7.409850704069D+01 Symmetry A2 KE= 3.950159041492D+01 Symmetry B1 KE= 4.079867279752D+01 Symmetry B2 KE= 7.640047512004D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.025340941 -0.014146072 0.034188729 2 6 0.086212973 -0.127046227 0.045722024 3 6 0.009065092 -0.017586051 -0.040245481 4 6 0.000903445 0.000123223 -0.044836508 5 6 -0.042460846 0.152152296 -0.026658574 6 6 -0.033502588 0.003563202 0.029597703 7 1 -0.008584651 0.017237475 0.005769733 8 1 0.036259633 -0.042217570 0.018711526 9 1 -0.009682422 0.057468240 -0.007131442 10 1 -0.005159960 -0.013230050 0.001797382 11 1 0.005604444 -0.013550251 0.013751272 12 1 -0.013312595 0.004459670 -0.002788575 13 1 -0.000574432 0.016436599 -0.011559621 14 1 -0.010597226 0.004188182 -0.008663021 15 1 -0.002444590 -0.013501538 -0.004077064 16 1 0.013614663 -0.014351128 -0.003578082 ------------------------------------------------------------------- Cartesian Forces: Max 0.152152296 RMS 0.037832652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089745799 RMS 0.032293082 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00724 0.01805 0.01808 0.01825 0.03218 Eigenvalues --- 0.03261 0.03804 0.04184 0.05149 0.05155 Eigenvalues --- 0.05163 0.05298 0.05378 0.06030 0.07378 Eigenvalues --- 0.07693 0.07750 0.08032 0.08180 0.08667 Eigenvalues --- 0.08688 0.10167 0.10279 0.12361 0.15987 Eigenvalues --- 0.15995 0.17471 0.21968 0.34593 0.34595 Eigenvalues --- 0.34595 0.34595 0.34619 0.34621 0.34621 Eigenvalues --- 0.34621 0.34847 0.34847 0.37841 0.40175 Eigenvalues --- 0.41535 0.422761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D40 D15 1 0.22377 0.22377 0.21962 0.21962 0.21962 D36 D16 D37 D33 D12 1 0.21962 0.21546 0.21546 0.19845 0.19845 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06117 0.06117 0.00000 0.05378 2 R2 0.00433 0.00433 0.00000 0.01805 3 R3 0.00345 0.00345 0.02549 0.01808 4 R4 -0.06117 -0.06117 0.00000 0.01825 5 R5 0.00000 0.00000 0.00000 0.03218 6 R6 0.57611 0.57611 0.06382 0.03261 7 R7 -0.00433 -0.00433 0.00000 0.03804 8 R8 -0.00345 -0.00345 0.06346 0.04184 9 R9 -0.06117 -0.06117 0.00000 0.05149 10 R10 -0.00345 -0.00345 -0.01048 0.05155 11 R11 -0.00433 -0.00433 0.00000 0.05163 12 R12 0.06117 0.06117 0.00000 0.05298 13 R13 0.00000 0.00000 0.00000 0.00724 14 R14 0.00345 0.00345 0.00000 0.06030 15 R15 0.00432 0.00432 0.00000 0.07378 16 R16 -0.57611 -0.57611 0.00158 0.07693 17 A1 -0.02785 -0.02785 0.00000 0.07750 18 A2 -0.02670 -0.02670 0.00000 0.08032 19 A3 -0.02633 -0.02633 -0.00614 0.08180 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.01326 -0.01326 0.00000 0.08688 22 A6 0.01326 0.01326 0.00000 0.10167 23 A7 -0.11139 -0.11139 -0.07495 0.10279 24 A8 0.02785 0.02785 0.00000 0.12361 25 A9 0.02670 0.02670 0.00000 0.15987 26 A10 -0.04118 -0.04118 0.00000 0.15995 27 A11 -0.00780 -0.00780 0.00000 0.17471 28 A12 0.02633 0.02633 0.04862 0.21968 29 A13 -0.11139 -0.11139 0.00000 0.34593 30 A14 -0.00780 -0.00780 -0.00798 0.34595 31 A15 -0.04118 -0.04118 -0.00917 0.34595 32 A16 0.02670 0.02670 -0.00350 0.34595 33 A17 0.02785 0.02785 0.00000 0.34619 34 A18 0.02633 0.02633 -0.00493 0.34621 35 A19 0.00000 0.00000 -0.01215 0.34621 36 A20 0.01326 0.01326 -0.00326 0.34621 37 A21 -0.01326 -0.01326 -0.02350 0.34847 38 A22 -0.02670 -0.02670 -0.00018 0.34847 39 A23 -0.02785 -0.02785 0.00000 0.37841 40 A24 -0.02633 -0.02633 0.00000 0.40175 41 A25 0.11139 0.11139 0.00000 0.41535 42 A26 0.04118 0.04118 -0.07188 0.42276 43 A27 0.00780 0.00780 0.000001000.00000 44 A28 0.11139 0.11139 0.000001000.00000 45 A29 0.00780 0.00780 0.000001000.00000 46 A30 0.04118 0.04118 0.000001000.00000 47 D1 -0.16887 -0.16887 0.000001000.00000 48 D2 -0.16871 -0.16871 0.000001000.00000 49 D3 0.01217 0.01217 0.000001000.00000 50 D4 0.01234 0.01234 0.000001000.00000 51 D5 -0.05626 -0.05626 0.000001000.00000 52 D6 -0.16887 -0.16887 0.000001000.00000 53 D7 0.01217 0.01217 0.000001000.00000 54 D8 -0.05609 -0.05609 0.000001000.00000 55 D9 -0.16871 -0.16871 0.000001000.00000 56 D10 0.01234 0.01234 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01008 0.01008 0.000001000.00000 59 D13 0.00701 0.00701 0.000001000.00000 60 D14 -0.00701 -0.00701 0.000001000.00000 61 D15 0.00308 0.00308 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01008 -0.01008 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00308 -0.00308 0.000001000.00000 66 D20 0.05626 0.05626 0.000001000.00000 67 D21 0.05609 0.05609 0.000001000.00000 68 D22 -0.01217 -0.01217 0.000001000.00000 69 D23 -0.01234 -0.01234 0.000001000.00000 70 D24 0.16887 0.16887 0.000001000.00000 71 D25 0.16871 0.16871 0.000001000.00000 72 D26 -0.01217 -0.01217 0.000001000.00000 73 D27 0.16887 0.16887 0.000001000.00000 74 D28 -0.01234 -0.01234 0.000001000.00000 75 D29 0.16871 0.16871 0.000001000.00000 76 D30 -0.05626 -0.05626 0.000001000.00000 77 D31 -0.05609 -0.05609 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01008 0.01008 0.000001000.00000 80 D34 0.00701 0.00701 0.000001000.00000 81 D35 -0.00701 -0.00701 0.000001000.00000 82 D36 0.00308 0.00308 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01008 -0.01008 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00308 -0.00308 0.000001000.00000 87 D41 0.05626 0.05626 0.000001000.00000 88 D42 0.05609 0.05609 0.000001000.00000 RFO step: Lambda0=5.378141209D-02 Lambda=-1.07663465D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.07347897 RMS(Int)= 0.00227095 Iteration 2 RMS(Cart)= 0.00303695 RMS(Int)= 0.00047188 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00047184 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047184 ClnCor: largest displacement from symmetrization is 1.09D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68573 -0.07188 0.00000 -0.03557 -0.03650 2.64923 R2 2.06295 -0.01351 0.00000 -0.00798 -0.00798 2.05496 R3 2.06337 -0.01265 0.00000 -0.00749 -0.00749 2.05588 R4 2.68573 -0.07188 0.00000 -0.03785 -0.03650 2.64923 R5 2.05924 -0.03323 0.00000 -0.01974 -0.01974 2.03950 R6 4.54571 0.08975 0.00000 0.17338 0.15187 4.69758 R7 2.06295 -0.01351 0.00000 -0.00814 -0.00798 2.05496 R8 2.06337 -0.01265 0.00000 -0.00762 -0.00749 2.05588 R9 2.68573 -0.07188 0.00000 -0.03785 -0.03650 2.64923 R10 2.06337 -0.01265 0.00000 -0.00762 -0.00749 2.05588 R11 2.06295 -0.01351 0.00000 -0.00814 -0.00798 2.05496 R12 2.68573 -0.07188 0.00000 -0.03557 -0.03650 2.64923 R13 2.05924 -0.03323 0.00000 -0.01974 -0.01974 2.03950 R14 2.06337 -0.01265 0.00000 -0.00749 -0.00749 2.05588 R15 2.06295 -0.01351 0.00000 -0.00798 -0.00798 2.05496 R16 4.54571 0.08975 0.00000 0.15189 0.15187 4.69758 A1 2.10506 -0.00520 0.00000 -0.00645 -0.00744 2.09762 A2 2.08136 -0.00756 0.00000 -0.00916 -0.00784 2.07353 A3 1.98338 0.01054 0.00000 0.00829 0.00800 1.99138 A4 2.17720 0.04464 0.00000 0.03003 0.03040 2.20760 A5 2.05288 -0.02257 0.00000 -0.01568 -0.01612 2.03676 A6 2.05288 -0.02257 0.00000 -0.01518 -0.01612 2.03676 A7 1.43428 0.03890 0.00000 0.05321 0.05651 1.49079 A8 2.10506 -0.00520 0.00000 -0.00542 -0.00744 2.09762 A9 2.08136 -0.00756 0.00000 -0.00816 -0.00784 2.07353 A10 1.80936 0.01098 0.00000 0.01095 0.01298 1.82234 A11 1.92273 -0.04743 0.00000 -0.05718 -0.05680 1.86593 A12 1.98338 0.01054 0.00000 0.00928 0.00800 1.99138 A13 1.43428 0.03890 0.00000 0.05321 0.05651 1.49079 A14 1.92273 -0.04743 0.00000 -0.05718 -0.05680 1.86593 A15 1.80936 0.01098 0.00000 0.01095 0.01298 1.82234 A16 2.08136 -0.00756 0.00000 -0.00816 -0.00784 2.07353 A17 2.10506 -0.00520 0.00000 -0.00542 -0.00744 2.09762 A18 1.98338 0.01054 0.00000 0.00928 0.00800 1.99138 A19 2.17720 0.04464 0.00000 0.03003 0.03040 2.20760 A20 2.05288 -0.02257 0.00000 -0.01518 -0.01612 2.03676 A21 2.05288 -0.02257 0.00000 -0.01568 -0.01612 2.03676 A22 2.08136 -0.00756 0.00000 -0.00916 -0.00784 2.07353 A23 2.10506 -0.00520 0.00000 -0.00645 -0.00744 2.09762 A24 1.98338 0.01054 0.00000 0.00829 0.00800 1.99138 A25 1.43428 0.03890 0.00000 0.05737 0.05651 1.49079 A26 1.80936 0.01098 0.00000 0.01249 0.01298 1.82234 A27 1.92273 -0.04743 0.00000 -0.05689 -0.05680 1.86593 A28 1.43428 0.03890 0.00000 0.05737 0.05651 1.49079 A29 1.92273 -0.04743 0.00000 -0.05689 -0.05680 1.86593 A30 1.80936 0.01098 0.00000 0.01249 0.01298 1.82234 D1 2.67888 0.02842 0.00000 0.05285 0.05835 2.73724 D2 -0.48648 0.00246 0.00000 0.01017 0.01040 -0.47608 D3 0.06213 0.03015 0.00000 0.06614 0.07127 0.13340 D4 -3.10323 0.00418 0.00000 0.02346 0.02332 -3.07992 D5 1.83637 -0.06370 0.00000 -0.10264 -0.10587 1.73049 D6 -2.67888 -0.02842 0.00000 -0.05915 -0.05835 -2.73724 D7 -0.06213 -0.03015 0.00000 -0.06568 -0.07127 -0.13340 D8 -1.28145 -0.03774 0.00000 -0.05996 -0.05792 -1.33938 D9 0.48648 -0.00246 0.00000 -0.01647 -0.01040 0.47608 D10 3.10323 -0.00418 0.00000 -0.02300 -0.02332 3.07992 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.06579 -0.00329 0.00000 -0.00715 -0.00662 -2.07240 D13 2.08928 0.00228 0.00000 0.00494 0.00533 2.09461 D14 -2.08928 -0.00228 0.00000 -0.00494 -0.00533 -2.09461 D15 2.12812 -0.00556 0.00000 -0.01209 -0.01195 2.11617 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.06579 0.00329 0.00000 0.00715 0.00662 2.07240 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12812 0.00556 0.00000 0.01209 0.01195 -2.11617 D20 -1.83637 0.06370 0.00000 0.10264 0.10587 -1.73049 D21 1.28145 0.03774 0.00000 0.05996 0.05792 1.33938 D22 0.06213 0.03015 0.00000 0.06568 0.07127 0.13340 D23 -3.10323 0.00418 0.00000 0.02300 0.02332 -3.07992 D24 2.67888 0.02842 0.00000 0.05915 0.05835 2.73724 D25 -0.48648 0.00246 0.00000 0.01647 0.01040 -0.47608 D26 -0.06213 -0.03015 0.00000 -0.06614 -0.07127 -0.13340 D27 -2.67888 -0.02842 0.00000 -0.05285 -0.05835 -2.73724 D28 3.10323 -0.00418 0.00000 -0.02346 -0.02332 3.07992 D29 0.48648 -0.00246 0.00000 -0.01017 -0.01040 0.47608 D30 -1.83637 0.06370 0.00000 0.10055 0.10587 -1.73049 D31 1.28145 0.03774 0.00000 0.05787 0.05792 1.33938 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.06579 0.00329 0.00000 0.00753 0.00662 2.07240 D34 -2.08928 -0.00228 0.00000 -0.00468 -0.00533 -2.09461 D35 2.08928 0.00228 0.00000 0.00468 0.00533 2.09461 D36 -2.12812 0.00556 0.00000 0.01221 0.01195 -2.11617 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.06579 -0.00329 0.00000 -0.00753 -0.00662 -2.07240 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.12812 -0.00556 0.00000 -0.01221 -0.01195 2.11617 D41 1.83637 -0.06370 0.00000 -0.10055 -0.10587 1.73049 D42 -1.28145 -0.03774 0.00000 -0.05787 -0.05792 -1.33938 Item Value Threshold Converged? Maximum Force 0.089746 0.000450 NO RMS Force 0.032293 0.000300 NO Maximum Displacement 0.349467 0.001800 NO RMS Displacement 0.073644 0.001200 NO Predicted change in Energy=-1.105351D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505586 -1.273953 -2.132624 2 6 0 0.431227 -1.411615 -1.242591 3 6 0 0.456050 -1.169019 0.137948 4 6 0 -0.556728 1.028524 -0.431752 5 6 0 -0.490256 0.587834 -1.760937 6 6 0 0.492808 0.923589 -2.702324 7 1 0 1.510762 -1.821326 -3.072241 8 1 0 -0.524393 -1.670244 -1.672359 9 1 0 -1.234676 -0.129061 -2.071902 10 1 0 1.225581 1.685738 -2.445899 11 1 0 0.277442 0.854750 -3.765999 12 1 0 2.496207 -1.071288 -1.731156 13 1 0 -0.274295 -1.642853 0.789561 14 1 0 1.410885 -0.962775 0.616838 15 1 0 0.140258 1.794250 -0.097905 16 1 0 -1.507615 1.033224 0.095804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401912 0.000000 3 C 2.503604 1.401912 0.000000 4 C 3.528102 2.754594 2.485854 0.000000 5 C 2.754594 2.261771 2.754594 1.401912 0.000000 6 C 2.485854 2.754594 3.528102 2.503604 1.401912 7 H 1.087439 2.163534 3.441400 4.400947 3.395239 8 H 2.118892 1.079259 2.118892 2.970437 2.260073 9 H 2.970437 2.260073 2.970437 2.118892 1.079259 10 H 2.989367 3.416510 3.926585 2.768635 2.149107 11 H 2.950869 3.395239 4.400947 3.441400 2.163534 12 H 1.087925 2.149107 2.768635 3.926585 3.416510 13 H 3.441400 2.163534 1.087439 2.950869 3.395239 14 H 2.768635 2.149107 1.087925 2.989367 3.416510 15 H 3.926585 3.416510 2.989367 1.087925 2.149107 16 H 4.400947 3.395239 2.950869 1.087439 2.163534 6 7 8 9 10 6 C 0.000000 7 H 2.950869 0.000000 8 H 2.970437 2.474742 0.000000 9 H 2.118892 3.376665 1.743382 0.000000 10 H 1.087925 3.573952 3.863080 3.079973 0.000000 11 H 1.087439 3.027171 3.376665 2.474742 1.825424 12 H 2.989367 1.825424 3.079973 3.863080 3.118740 13 H 4.400947 4.258145 2.474742 3.376665 4.878252 14 H 3.926585 3.788982 3.079973 3.863080 4.053309 15 H 2.768635 4.878252 3.863080 3.079973 2.588971 16 H 3.441400 5.224516 3.376665 2.474742 3.788982 11 12 13 14 15 11 H 0.000000 12 H 3.573952 0.000000 13 H 5.224516 3.788982 0.000000 14 H 4.878252 2.588971 1.825424 0.000000 15 H 3.788982 4.053309 3.573952 3.118740 0.000000 16 H 4.258145 4.878252 3.027171 3.573952 1.825424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251802 1.242927 0.194832 2 6 0 0.000000 1.130886 -0.426292 3 6 0 1.251802 1.242927 0.194832 4 6 0 1.251802 -1.242927 0.194832 5 6 0 0.000000 -1.130886 -0.426292 6 6 0 -1.251802 -1.242927 0.194832 7 1 0 -2.129073 1.513585 -0.387976 8 1 0 0.000000 0.871691 -1.473964 9 1 0 0.000000 -0.871691 -1.473964 10 1 0 -1.294486 -1.559370 1.234843 11 1 0 -2.129073 -1.513585 -0.387976 12 1 0 -1.294486 1.559370 1.234843 13 1 0 2.129073 1.513585 -0.387976 14 1 0 1.294486 1.559370 1.234843 15 1 0 1.294486 -1.559370 1.234843 16 1 0 2.129073 -1.513585 -0.387976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2989225 3.5407759 2.2395369 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8651166166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.518576782 A.U. after 11 cycles Convg = 0.7420D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016131889 -0.004595897 0.025335410 2 6 0.046973090 -0.062671243 0.024608919 3 6 0.008641109 -0.007072747 -0.028258637 4 6 0.005954808 -0.001243967 -0.029769715 5 6 -0.018360221 0.079090025 -0.012141868 6 6 -0.018818190 0.001232883 0.023824332 7 1 -0.007484163 0.015560147 0.003360906 8 1 0.011490475 -0.014668300 0.005989186 9 1 -0.004008507 0.018961641 -0.002729181 10 1 -0.002856714 -0.010664374 0.000204627 11 1 0.005581196 -0.012789279 0.010710331 12 1 -0.009628412 0.004028965 -0.003604536 13 1 -0.001751306 0.014986966 -0.009041591 14 1 -0.008843514 0.003950490 -0.005302589 15 1 -0.002071816 -0.010742849 -0.001493426 16 1 0.011314053 -0.013362461 -0.001692167 ------------------------------------------------------------------- Cartesian Forces: Max 0.079090025 RMS 0.020240242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042216674 RMS 0.014834016 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00663 0.01798 0.01849 0.01954 0.03172 Eigenvalues --- 0.03400 0.04245 0.05401 0.05473 0.05476 Eigenvalues --- 0.05528 0.05585 0.06067 0.07229 0.07274 Eigenvalues --- 0.07815 0.07929 0.07932 0.08222 0.08354 Eigenvalues --- 0.08399 0.10166 0.12234 0.15954 0.15960 Eigenvalues --- 0.17237 0.17717 0.32492 0.34590 0.34593 Eigenvalues --- 0.34595 0.34595 0.34616 0.34619 0.34621 Eigenvalues --- 0.34621 0.34847 0.38152 0.38928 0.40315 Eigenvalues --- 0.41645 0.520151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D36 D19 D15 1 0.22325 0.22325 0.21939 0.21939 0.21939 D40 D16 D37 D33 D17 1 0.21939 0.21554 0.21554 0.20336 0.20336 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06116 0.06116 0.00000 0.05401 2 R2 0.00433 0.00433 0.00000 0.01798 3 R3 0.00345 0.00345 0.00000 0.01849 4 R4 -0.06116 -0.06116 -0.00177 0.01954 5 R5 0.00000 0.00000 0.00000 0.03172 6 R6 0.57726 0.57726 -0.01397 0.03400 7 R7 -0.00433 -0.00433 0.00000 0.04245 8 R8 -0.00345 -0.00345 0.00000 0.00663 9 R9 -0.06116 -0.06116 0.00000 0.05473 10 R10 -0.00345 -0.00345 -0.01373 0.05476 11 R11 -0.00433 -0.00433 0.00000 0.05528 12 R12 0.06116 0.06116 0.00000 0.05585 13 R13 0.00000 0.00000 0.00000 0.06067 14 R14 0.00345 0.00345 0.00249 0.07229 15 R15 0.00433 0.00433 0.00000 0.07274 16 R16 -0.57726 -0.57726 0.00000 0.07815 17 A1 -0.03252 -0.03252 0.00643 0.07929 18 A2 -0.02536 -0.02536 0.00000 0.07932 19 A3 -0.02613 -0.02613 0.00000 0.08222 20 A4 0.00000 0.00000 -0.00732 0.08354 21 A5 -0.01305 -0.01305 0.00000 0.08399 22 A6 0.01305 0.01305 0.00000 0.10166 23 A7 -0.11115 -0.11115 0.00000 0.12234 24 A8 0.03252 0.03252 0.00000 0.15954 25 A9 0.02536 0.02536 0.00000 0.15960 26 A10 -0.04342 -0.04342 -0.02233 0.17237 27 A11 -0.00746 -0.00746 0.00000 0.17717 28 A12 0.02613 0.02613 0.00532 0.32492 29 A13 -0.11115 -0.11115 -0.01105 0.34590 30 A14 -0.00746 -0.00746 0.00000 0.34593 31 A15 -0.04342 -0.04342 0.00000 0.34595 32 A16 0.02536 0.02536 0.00000 0.34595 33 A17 0.03252 0.03252 -0.00837 0.34616 34 A18 0.02613 0.02613 0.00000 0.34619 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01305 0.01305 0.00000 0.34621 37 A21 -0.01305 -0.01305 0.00000 0.34847 38 A22 -0.02536 -0.02536 0.00000 0.38152 39 A23 -0.03252 -0.03252 -0.00974 0.38928 40 A24 -0.02613 -0.02613 0.00000 0.40315 41 A25 0.11115 0.11115 0.00000 0.41645 42 A26 0.04342 0.04342 -0.05949 0.52015 43 A27 0.00746 0.00746 0.000001000.00000 44 A28 0.11115 0.11115 0.000001000.00000 45 A29 0.00746 0.00746 0.000001000.00000 46 A30 0.04342 0.04342 0.000001000.00000 47 D1 -0.16801 -0.16801 0.000001000.00000 48 D2 -0.16754 -0.16754 0.000001000.00000 49 D3 0.01227 0.01227 0.000001000.00000 50 D4 0.01274 0.01274 0.000001000.00000 51 D5 -0.05533 -0.05533 0.000001000.00000 52 D6 -0.16801 -0.16801 0.000001000.00000 53 D7 0.01227 0.01227 0.000001000.00000 54 D8 -0.05486 -0.05486 0.000001000.00000 55 D9 -0.16754 -0.16754 0.000001000.00000 56 D10 0.01274 0.01274 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00764 0.00764 0.000001000.00000 59 D13 0.00336 0.00336 0.000001000.00000 60 D14 -0.00336 -0.00336 0.000001000.00000 61 D15 0.00428 0.00428 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00764 -0.00764 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00428 -0.00428 0.000001000.00000 66 D20 0.05533 0.05533 0.000001000.00000 67 D21 0.05486 0.05486 0.000001000.00000 68 D22 -0.01227 -0.01227 0.000001000.00000 69 D23 -0.01274 -0.01274 0.000001000.00000 70 D24 0.16801 0.16801 0.000001000.00000 71 D25 0.16754 0.16754 0.000001000.00000 72 D26 -0.01227 -0.01227 0.000001000.00000 73 D27 0.16801 0.16801 0.000001000.00000 74 D28 -0.01274 -0.01274 0.000001000.00000 75 D29 0.16754 0.16754 0.000001000.00000 76 D30 -0.05533 -0.05533 0.000001000.00000 77 D31 -0.05486 -0.05486 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00764 0.00764 0.000001000.00000 80 D34 0.00336 0.00336 0.000001000.00000 81 D35 -0.00336 -0.00336 0.000001000.00000 82 D36 0.00428 0.00428 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00764 -0.00764 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00428 -0.00428 0.000001000.00000 87 D41 0.05533 0.05533 0.000001000.00000 88 D42 0.05486 0.05486 0.000001000.00000 RFO step: Lambda0=5.401438635D-02 Lambda=-1.75527171D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04937496 RMS(Int)= 0.00195629 Iteration 2 RMS(Cart)= 0.00208280 RMS(Int)= 0.00082407 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00082405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082405 ClnCor: largest displacement from symmetrization is 7.64D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64923 -0.04222 0.00000 -0.03722 -0.03777 2.61145 R2 2.05496 -0.01077 0.00000 -0.01500 -0.01500 2.03997 R3 2.05588 -0.00935 0.00000 -0.01237 -0.01237 2.04352 R4 2.64923 -0.04222 0.00000 -0.03884 -0.03777 2.61145 R5 2.03950 -0.00904 0.00000 0.00282 0.00282 2.04233 R6 4.69758 0.02855 0.00000 -0.03318 -0.04838 4.64920 R7 2.05496 -0.01077 0.00000 -0.01511 -0.01500 2.03997 R8 2.05588 -0.00935 0.00000 -0.01246 -0.01237 2.04352 R9 2.64923 -0.04222 0.00000 -0.03884 -0.03777 2.61145 R10 2.05588 -0.00935 0.00000 -0.01246 -0.01237 2.04352 R11 2.05496 -0.01077 0.00000 -0.01511 -0.01500 2.03997 R12 2.64923 -0.04222 0.00000 -0.03722 -0.03777 2.61145 R13 2.03950 -0.00904 0.00000 0.00282 0.00282 2.04233 R14 2.05588 -0.00935 0.00000 -0.01237 -0.01237 2.04352 R15 2.05496 -0.01077 0.00000 -0.01500 -0.01500 2.03997 R16 4.69758 0.02855 0.00000 -0.04841 -0.04838 4.64920 A1 2.09762 -0.00203 0.00000 0.00325 0.00333 2.10095 A2 2.07353 -0.00152 0.00000 0.00654 0.00688 2.08041 A3 1.99138 0.00585 0.00000 0.01373 0.01207 2.00345 A4 2.20760 0.00557 0.00000 -0.03814 -0.03937 2.16824 A5 2.03676 -0.00322 0.00000 0.01629 0.01515 2.05191 A6 2.03676 -0.00322 0.00000 0.01664 0.01515 2.05191 A7 1.49079 0.01510 0.00000 0.03959 0.04461 1.53540 A8 2.09762 -0.00203 0.00000 0.00411 0.00333 2.10095 A9 2.07353 -0.00152 0.00000 0.00721 0.00688 2.08041 A10 1.82234 0.00125 0.00000 -0.04314 -0.04341 1.77893 A11 1.86593 -0.02161 0.00000 -0.04611 -0.04674 1.81919 A12 1.99138 0.00585 0.00000 0.01442 0.01207 2.00345 A13 1.49079 0.01510 0.00000 0.03959 0.04461 1.53540 A14 1.86593 -0.02161 0.00000 -0.04611 -0.04674 1.81919 A15 1.82234 0.00125 0.00000 -0.04314 -0.04341 1.77893 A16 2.07353 -0.00152 0.00000 0.00721 0.00688 2.08041 A17 2.09762 -0.00203 0.00000 0.00411 0.00333 2.10095 A18 1.99138 0.00585 0.00000 0.01442 0.01207 2.00345 A19 2.20760 0.00557 0.00000 -0.03814 -0.03937 2.16824 A20 2.03676 -0.00322 0.00000 0.01664 0.01515 2.05191 A21 2.03676 -0.00322 0.00000 0.01629 0.01515 2.05191 A22 2.07353 -0.00152 0.00000 0.00654 0.00688 2.08041 A23 2.09762 -0.00203 0.00000 0.00325 0.00333 2.10095 A24 1.99138 0.00585 0.00000 0.01373 0.01207 2.00345 A25 1.49079 0.01510 0.00000 0.04252 0.04461 1.53540 A26 1.82234 0.00125 0.00000 -0.04200 -0.04341 1.77893 A27 1.86593 -0.02161 0.00000 -0.04591 -0.04674 1.81919 A28 1.49079 0.01510 0.00000 0.04252 0.04461 1.53540 A29 1.86593 -0.02161 0.00000 -0.04591 -0.04674 1.81919 A30 1.82234 0.00125 0.00000 -0.04200 -0.04341 1.77893 D1 2.73724 0.01935 0.00000 0.11374 0.11669 2.85392 D2 -0.47608 0.00411 0.00000 0.02444 0.02436 -0.45172 D3 0.13340 0.01287 0.00000 0.06133 0.06474 0.19814 D4 -3.07992 -0.00237 0.00000 -0.02797 -0.02759 -3.10750 D5 1.73049 -0.02942 0.00000 -0.09138 -0.09272 1.63778 D6 -2.73724 -0.01935 0.00000 -0.11817 -0.11669 -2.85392 D7 -0.13340 -0.01287 0.00000 -0.06100 -0.06474 -0.19814 D8 -1.33938 -0.01418 0.00000 -0.00207 -0.00039 -1.33977 D9 0.47608 -0.00411 0.00000 -0.02885 -0.02436 0.45172 D10 3.07992 0.00237 0.00000 0.02831 0.02759 3.10750 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.07240 -0.00135 0.00000 -0.01607 -0.01579 -2.08820 D13 2.09461 0.00175 0.00000 0.01176 0.01098 2.10559 D14 -2.09461 -0.00175 0.00000 -0.01176 -0.01098 -2.10559 D15 2.11617 -0.00310 0.00000 -0.02782 -0.02677 2.08940 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.07240 0.00135 0.00000 0.01607 0.01579 2.08820 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11617 0.00310 0.00000 0.02782 0.02677 -2.08940 D20 -1.73049 0.02942 0.00000 0.09138 0.09272 -1.63778 D21 1.33938 0.01418 0.00000 0.00207 0.00039 1.33977 D22 0.13340 0.01287 0.00000 0.06100 0.06474 0.19814 D23 -3.07992 -0.00237 0.00000 -0.02831 -0.02759 -3.10750 D24 2.73724 0.01935 0.00000 0.11817 0.11669 2.85392 D25 -0.47608 0.00411 0.00000 0.02885 0.02436 -0.45172 D26 -0.13340 -0.01287 0.00000 -0.06133 -0.06474 -0.19814 D27 -2.73724 -0.01935 0.00000 -0.11374 -0.11669 -2.85392 D28 3.07992 0.00237 0.00000 0.02797 0.02759 3.10750 D29 0.47608 -0.00411 0.00000 -0.02444 -0.02436 0.45172 D30 -1.73049 0.02942 0.00000 0.08992 0.09272 -1.63778 D31 1.33938 0.01418 0.00000 0.00062 0.00039 1.33977 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.07240 0.00135 0.00000 0.01627 0.01579 2.08820 D34 -2.09461 -0.00175 0.00000 -0.01167 -0.01098 -2.10559 D35 2.09461 0.00175 0.00000 0.01167 0.01098 2.10559 D36 -2.11617 0.00310 0.00000 0.02794 0.02677 -2.08940 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.07240 -0.00135 0.00000 -0.01627 -0.01579 -2.08820 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.11617 -0.00310 0.00000 -0.02794 -0.02677 2.08940 D41 1.73049 -0.02942 0.00000 -0.08992 -0.09272 1.63778 D42 -1.33938 -0.01418 0.00000 -0.00062 -0.00039 -1.33977 Item Value Threshold Converged? Maximum Force 0.042217 0.000450 NO RMS Force 0.014834 0.000300 NO Maximum Displacement 0.150107 0.001800 NO RMS Displacement 0.050871 0.001200 NO Predicted change in Energy=-2.762380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485493 -1.262606 -2.108990 2 6 0 0.430636 -1.468215 -1.240249 3 6 0 0.461389 -1.160214 0.106562 4 6 0 -0.540959 1.014696 -0.457271 5 6 0 -0.531859 0.620222 -1.781664 6 6 0 0.483145 0.912304 -2.672823 7 1 0 1.505440 -1.754763 -3.069569 8 1 0 -0.521425 -1.749678 -1.667316 9 1 0 -1.290852 -0.080160 -2.100128 10 1 0 1.238857 1.633682 -2.393717 11 1 0 0.321335 0.814526 -3.735643 12 1 0 2.457835 -1.011275 -1.708028 13 1 0 -0.273376 -1.576914 0.778731 14 1 0 1.405694 -0.906081 0.568179 15 1 0 0.186716 1.738877 -0.117511 16 1 0 -1.457481 0.992375 0.112658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381922 0.000000 3 C 2.442938 1.381922 0.000000 4 C 3.467101 2.778830 2.460253 0.000000 5 C 2.778830 2.362434 2.778830 1.381922 0.000000 6 C 2.460253 2.778830 3.467101 2.442938 1.381922 7 H 1.079504 2.140964 3.395783 4.322240 3.383762 8 H 2.111879 1.080753 2.111879 3.017673 2.372680 9 H 3.017673 2.372680 3.017673 2.111879 1.080753 10 H 2.920682 3.406681 3.829062 2.701983 2.130057 11 H 2.883703 3.383762 4.322240 3.395783 2.140964 12 H 1.081382 2.130057 2.701983 3.829062 3.406681 13 H 3.395783 2.140964 1.079504 2.883703 3.383762 14 H 2.701983 2.130057 1.081382 2.920682 3.406681 15 H 3.829062 3.406681 2.920682 1.081382 2.130057 16 H 4.322240 3.383762 2.883703 1.079504 2.140964 6 7 8 9 10 6 C 0.000000 7 H 2.883703 0.000000 8 H 3.017673 2.464654 0.000000 9 H 2.111879 3.400494 1.888553 0.000000 10 H 1.081382 3.465459 3.882444 3.069671 0.000000 11 H 1.079504 2.906373 3.400494 2.464654 1.820337 12 H 2.920682 1.820337 3.069671 3.882444 2.991969 13 H 4.322240 4.243258 2.464654 3.400494 4.760169 14 H 3.829062 3.736767 3.069671 3.882444 3.905261 15 H 2.701983 4.760169 3.882444 3.069671 2.509817 16 H 3.395783 5.143174 3.400494 2.464654 3.736767 11 12 13 14 15 11 H 0.000000 12 H 3.465459 0.000000 13 H 5.143174 3.736767 0.000000 14 H 4.760169 2.509817 1.820337 0.000000 15 H 3.736767 3.905261 3.465459 2.991969 0.000000 16 H 4.243258 4.760169 2.906373 3.465459 1.820337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221469 1.230126 -0.198932 2 6 0 0.000000 1.181217 0.445530 3 6 0 -1.221469 1.230126 -0.198932 4 6 0 -1.221469 -1.230126 -0.198932 5 6 0 0.000000 -1.181217 0.445530 6 6 0 1.221469 -1.230126 -0.198932 7 1 0 2.121629 1.453187 0.353595 8 1 0 0.000000 0.944277 1.499990 9 1 0 0.000000 -0.944277 1.499990 10 1 0 1.254909 -1.495984 -1.246590 11 1 0 2.121629 -1.453187 0.353595 12 1 0 1.254909 1.495984 -1.246590 13 1 0 -2.121629 1.453187 0.353595 14 1 0 -1.254909 1.495984 -1.246590 15 1 0 -1.254909 -1.495984 -1.246590 16 1 0 -2.121629 -1.453187 0.353595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4303020 3.5238600 2.2809727 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4540340778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.548649943 A.U. after 12 cycles Convg = 0.2762D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009244481 -0.000093216 0.007953246 2 6 0.030283547 -0.041447037 0.015913565 3 6 0.000048935 -0.001022389 -0.012152184 4 6 0.001565543 -0.004313151 -0.011299073 5 6 -0.012597058 0.051595988 -0.008207300 6 6 -0.007727873 -0.003383978 0.008806357 7 1 -0.005203164 0.010481154 0.000182480 8 1 0.009916995 -0.011385366 0.005110149 9 1 -0.002530687 0.015623815 -0.001891825 10 1 -0.000912377 -0.006675070 0.000372874 11 1 0.004039957 -0.009574719 0.005381849 12 1 -0.005487360 0.003251802 -0.002200610 13 1 -0.002867314 0.010247611 -0.004870911 14 1 -0.005117726 0.003214845 -0.003000279 15 1 -0.000542743 -0.006712026 -0.000426795 16 1 0.006375807 -0.009808262 0.000328458 ------------------------------------------------------------------- Cartesian Forces: Max 0.051595988 RMS 0.012590841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022043283 RMS 0.009258960 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00633 0.00901 0.01780 0.01895 0.02267 Eigenvalues --- 0.03330 0.04388 0.05290 0.05354 0.05660 Eigenvalues --- 0.05690 0.05794 0.06243 0.07360 0.07372 Eigenvalues --- 0.07729 0.07811 0.07987 0.08067 0.08248 Eigenvalues --- 0.08367 0.09964 0.12500 0.15774 0.15783 Eigenvalues --- 0.16585 0.17626 0.32319 0.34593 0.34593 Eigenvalues --- 0.34595 0.34595 0.34619 0.34621 0.34621 Eigenvalues --- 0.34663 0.34847 0.38222 0.39030 0.40203 Eigenvalues --- 0.41699 0.513691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D15 D40 D36 1 0.22268 0.22268 0.21964 0.21964 0.21964 D19 D37 D16 D12 D38 1 0.21964 0.21661 0.21661 0.20568 0.20568 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06098 0.06098 0.00000 0.05354 2 R2 0.00433 0.00433 -0.01856 0.00901 3 R3 0.00345 0.00345 0.00000 0.01780 4 R4 -0.06098 -0.06098 0.00000 0.01895 5 R5 0.00000 0.00000 -0.00635 0.02267 6 R6 0.57550 0.57550 0.00000 0.03330 7 R7 -0.00433 -0.00433 0.00000 0.04388 8 R8 -0.00345 -0.00345 -0.00876 0.05290 9 R9 -0.06098 -0.06098 0.00000 0.00633 10 R10 -0.00345 -0.00345 0.00000 0.05660 11 R11 -0.00433 -0.00433 0.00000 0.05690 12 R12 0.06098 0.06098 0.00000 0.05794 13 R13 0.00000 0.00000 0.00000 0.06243 14 R14 0.00345 0.00345 0.00000 0.07360 15 R15 0.00433 0.00433 0.00144 0.07372 16 R16 -0.57550 -0.57550 0.00000 0.07729 17 A1 -0.03050 -0.03050 0.00474 0.07811 18 A2 -0.02268 -0.02268 0.00000 0.07987 19 A3 -0.02282 -0.02282 0.00000 0.08067 20 A4 0.00000 0.00000 0.00000 0.08248 21 A5 -0.01299 -0.01299 -0.00032 0.08367 22 A6 0.01299 0.01299 0.00000 0.09964 23 A7 -0.11108 -0.11108 0.00000 0.12500 24 A8 0.03050 0.03050 0.00000 0.15774 25 A9 0.02268 0.02268 0.00000 0.15783 26 A10 -0.04140 -0.04140 -0.01446 0.16585 27 A11 -0.00869 -0.00869 0.00000 0.17626 28 A12 0.02282 0.02282 0.00584 0.32319 29 A13 -0.11108 -0.11108 -0.00315 0.34593 30 A14 -0.00869 -0.00869 0.00000 0.34593 31 A15 -0.04140 -0.04140 0.00000 0.34595 32 A16 0.02268 0.02268 0.00000 0.34595 33 A17 0.03050 0.03050 0.00000 0.34619 34 A18 0.02282 0.02282 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01299 0.01299 -0.00590 0.34663 37 A21 -0.01299 -0.01299 0.00000 0.34847 38 A22 -0.02268 -0.02268 0.00000 0.38222 39 A23 -0.03050 -0.03050 -0.00232 0.39030 40 A24 -0.02282 -0.02282 0.00000 0.40203 41 A25 0.11108 0.11108 0.00000 0.41699 42 A26 0.04140 0.04140 -0.03326 0.51369 43 A27 0.00869 0.00869 0.000001000.00000 44 A28 0.11108 0.11108 0.000001000.00000 45 A29 0.00869 0.00869 0.000001000.00000 46 A30 0.04140 0.04140 0.000001000.00000 47 D1 -0.16973 -0.16973 0.000001000.00000 48 D2 -0.16861 -0.16861 0.000001000.00000 49 D3 0.01201 0.01201 0.000001000.00000 50 D4 0.01314 0.01314 0.000001000.00000 51 D5 -0.05865 -0.05865 0.000001000.00000 52 D6 -0.16973 -0.16973 0.000001000.00000 53 D7 0.01201 0.01201 0.000001000.00000 54 D8 -0.05752 -0.05752 0.000001000.00000 55 D9 -0.16861 -0.16861 0.000001000.00000 56 D10 0.01314 0.01314 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00756 0.00756 0.000001000.00000 59 D13 0.00286 0.00286 0.000001000.00000 60 D14 -0.00286 -0.00286 0.000001000.00000 61 D15 0.00470 0.00470 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00756 -0.00756 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00470 -0.00470 0.000001000.00000 66 D20 0.05865 0.05865 0.000001000.00000 67 D21 0.05752 0.05752 0.000001000.00000 68 D22 -0.01201 -0.01201 0.000001000.00000 69 D23 -0.01314 -0.01314 0.000001000.00000 70 D24 0.16973 0.16973 0.000001000.00000 71 D25 0.16861 0.16861 0.000001000.00000 72 D26 -0.01201 -0.01201 0.000001000.00000 73 D27 0.16973 0.16973 0.000001000.00000 74 D28 -0.01314 -0.01314 0.000001000.00000 75 D29 0.16861 0.16861 0.000001000.00000 76 D30 -0.05865 -0.05865 0.000001000.00000 77 D31 -0.05752 -0.05752 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00756 0.00756 0.000001000.00000 80 D34 0.00286 0.00286 0.000001000.00000 81 D35 -0.00286 -0.00286 0.000001000.00000 82 D36 0.00470 0.00470 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00756 -0.00756 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00470 -0.00470 0.000001000.00000 87 D41 0.05865 0.05865 0.000001000.00000 88 D42 0.05752 0.05752 0.000001000.00000 RFO step: Lambda0=5.354315054D-02 Lambda=-1.83540723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.07152670 RMS(Int)= 0.00321452 Iteration 2 RMS(Cart)= 0.00391890 RMS(Int)= 0.00108027 Iteration 3 RMS(Cart)= 0.00001965 RMS(Int)= 0.00108017 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108017 ClnCor: largest displacement from symmetrization is 2.20D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.01745 0.00000 0.00656 0.00644 2.61789 R2 2.03997 -0.00504 0.00000 -0.00361 -0.00361 2.03636 R3 2.04352 -0.00499 0.00000 -0.00528 -0.00528 2.03823 R4 2.61145 -0.01745 0.00000 0.00609 0.00644 2.61789 R5 2.04233 -0.00779 0.00000 -0.00463 -0.00463 2.03770 R6 4.64920 0.01513 0.00000 -0.14770 -0.15208 4.49713 R7 2.03997 -0.00504 0.00000 -0.00364 -0.00361 2.03636 R8 2.04352 -0.00499 0.00000 -0.00531 -0.00528 2.03823 R9 2.61145 -0.01745 0.00000 0.00609 0.00644 2.61789 R10 2.04352 -0.00499 0.00000 -0.00531 -0.00528 2.03823 R11 2.03997 -0.00504 0.00000 -0.00364 -0.00361 2.03636 R12 2.61145 -0.01745 0.00000 0.00656 0.00644 2.61789 R13 2.04233 -0.00779 0.00000 -0.00463 -0.00463 2.03770 R14 2.04352 -0.00499 0.00000 -0.00528 -0.00528 2.03823 R15 2.03997 -0.00504 0.00000 -0.00361 -0.00361 2.03636 R16 4.64920 0.01513 0.00000 -0.15208 -0.15208 4.49713 A1 2.10095 -0.00085 0.00000 0.01171 0.01207 2.11301 A2 2.08041 -0.00098 0.00000 0.00163 0.00255 2.08297 A3 2.00345 0.00363 0.00000 0.00799 0.00543 2.00888 A4 2.16824 0.00477 0.00000 -0.02946 -0.03035 2.13788 A5 2.05191 -0.00311 0.00000 0.00913 0.00811 2.06001 A6 2.05191 -0.00311 0.00000 0.00923 0.00811 2.06001 A7 1.53540 0.01183 0.00000 0.06148 0.06442 1.59982 A8 2.10095 -0.00085 0.00000 0.01194 0.01207 2.11301 A9 2.08041 -0.00098 0.00000 0.00180 0.00255 2.08297 A10 1.77893 0.00055 0.00000 -0.04225 -0.04379 1.73514 A11 1.81919 -0.01679 0.00000 -0.06641 -0.06728 1.75192 A12 2.00345 0.00363 0.00000 0.00817 0.00543 2.00888 A13 1.53540 0.01183 0.00000 0.06148 0.06442 1.59982 A14 1.81919 -0.01679 0.00000 -0.06641 -0.06728 1.75192 A15 1.77893 0.00055 0.00000 -0.04225 -0.04379 1.73514 A16 2.08041 -0.00098 0.00000 0.00180 0.00255 2.08297 A17 2.10095 -0.00085 0.00000 0.01194 0.01207 2.11301 A18 2.00345 0.00363 0.00000 0.00817 0.00543 2.00888 A19 2.16824 0.00477 0.00000 -0.02946 -0.03035 2.13788 A20 2.05191 -0.00311 0.00000 0.00923 0.00811 2.06001 A21 2.05191 -0.00311 0.00000 0.00913 0.00811 2.06001 A22 2.08041 -0.00098 0.00000 0.00163 0.00255 2.08297 A23 2.10095 -0.00085 0.00000 0.01171 0.01207 2.11301 A24 2.00345 0.00363 0.00000 0.00799 0.00543 2.00888 A25 1.53540 0.01183 0.00000 0.06232 0.06442 1.59982 A26 1.77893 0.00055 0.00000 -0.04194 -0.04379 1.73514 A27 1.81919 -0.01679 0.00000 -0.06634 -0.06728 1.75192 A28 1.53540 0.01183 0.00000 0.06232 0.06442 1.59982 A29 1.81919 -0.01679 0.00000 -0.06634 -0.06728 1.75192 A30 1.77893 0.00055 0.00000 -0.04194 -0.04379 1.73514 D1 2.85392 0.01448 0.00000 0.13028 0.13048 2.98441 D2 -0.45172 0.00347 0.00000 0.05019 0.04996 -0.40176 D3 0.19814 0.00933 0.00000 0.07886 0.07974 0.27788 D4 -3.10750 -0.00167 0.00000 -0.00123 -0.00079 -3.10829 D5 1.63778 -0.02204 0.00000 -0.12001 -0.11991 1.51787 D6 -2.85392 -0.01448 0.00000 -0.13157 -0.13048 -2.98441 D7 -0.19814 -0.00933 0.00000 -0.07877 -0.07974 -0.27788 D8 -1.33977 -0.01104 0.00000 -0.03991 -0.03938 -1.37915 D9 0.45172 -0.00347 0.00000 -0.05147 -0.04996 0.40176 D10 3.10750 0.00167 0.00000 0.00133 0.00079 3.10829 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08820 -0.00046 0.00000 -0.01169 -0.01053 -2.09872 D13 2.10559 0.00183 0.00000 0.02250 0.02159 2.12718 D14 -2.10559 -0.00183 0.00000 -0.02250 -0.02159 -2.12718 D15 2.08940 -0.00229 0.00000 -0.03419 -0.03212 2.05728 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.08820 0.00046 0.00000 0.01169 0.01053 2.09872 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.08940 0.00229 0.00000 0.03419 0.03212 -2.05728 D20 -1.63778 0.02204 0.00000 0.12001 0.11991 -1.51787 D21 1.33977 0.01104 0.00000 0.03991 0.03938 1.37915 D22 0.19814 0.00933 0.00000 0.07877 0.07974 0.27788 D23 -3.10750 -0.00167 0.00000 -0.00133 -0.00079 -3.10829 D24 2.85392 0.01448 0.00000 0.13157 0.13048 2.98441 D25 -0.45172 0.00347 0.00000 0.05147 0.04996 -0.40176 D26 -0.19814 -0.00933 0.00000 -0.07886 -0.07974 -0.27788 D27 -2.85392 -0.01448 0.00000 -0.13028 -0.13048 -2.98441 D28 3.10750 0.00167 0.00000 0.00123 0.00079 3.10829 D29 0.45172 -0.00347 0.00000 -0.05019 -0.04996 0.40176 D30 -1.63778 0.02204 0.00000 0.11956 0.11991 -1.51787 D31 1.33977 0.01104 0.00000 0.03947 0.03938 1.37915 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08820 0.00046 0.00000 0.01175 0.01053 2.09872 D34 -2.10559 -0.00183 0.00000 -0.02248 -0.02159 -2.12718 D35 2.10559 0.00183 0.00000 0.02248 0.02159 2.12718 D36 -2.08940 0.00229 0.00000 0.03423 0.03212 -2.05728 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.08820 -0.00046 0.00000 -0.01175 -0.01053 -2.09872 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.08940 -0.00229 0.00000 -0.03423 -0.03212 2.05728 D41 1.63778 -0.02204 0.00000 -0.11956 -0.11991 1.51787 D42 -1.33977 -0.01104 0.00000 -0.03947 -0.03938 -1.37915 Item Value Threshold Converged? Maximum Force 0.022043 0.000450 NO RMS Force 0.009259 0.000300 NO Maximum Displacement 0.230881 0.001800 NO RMS Displacement 0.072391 0.001200 NO Predicted change in Energy=-2.404784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462720 -1.228730 -2.113406 2 6 0 0.430258 -1.523059 -1.237889 3 6 0 0.444453 -1.126921 0.089519 4 6 0 -0.525108 0.976847 -0.455871 5 6 0 -0.572058 0.651782 -1.801704 6 6 0 0.493159 0.875039 -2.658796 7 1 0 1.499202 -1.666448 -3.097420 8 1 0 -0.501963 -1.871855 -1.652674 9 1 0 -1.368594 0.008574 -2.140164 10 1 0 1.286417 1.539362 -2.354223 11 1 0 0.385985 0.749028 -3.723618 12 1 0 2.414289 -0.907914 -1.719781 13 1 0 -0.295495 -1.487011 0.785238 14 1 0 1.372149 -0.803718 0.534792 15 1 0 0.244276 1.643557 -0.099650 16 1 0 -1.408712 0.928465 0.159040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385330 0.000000 3 C 2.429015 1.385330 0.000000 4 C 3.400508 2.788155 2.379777 0.000000 5 C 2.788155 2.460174 2.788155 1.385330 0.000000 6 C 2.379777 2.788155 3.400508 2.429015 1.385330 7 H 1.077595 2.149665 3.400025 4.250015 3.367965 8 H 2.117986 1.078305 2.117986 3.089980 2.529005 9 H 3.089980 2.529005 3.089980 2.117986 1.078305 10 H 2.784135 3.370109 3.713469 2.683615 2.132371 11 H 2.768333 3.367965 4.250015 3.400025 2.149665 12 H 1.078586 2.132371 2.683615 3.713469 3.370109 13 H 3.400025 2.149665 1.077595 2.768333 3.367965 14 H 2.683615 2.132371 1.078586 2.784135 3.370109 15 H 3.713469 3.370109 2.784135 1.078586 2.132371 16 H 4.250015 3.367965 2.768333 1.077595 2.149665 6 7 8 9 10 6 C 0.000000 7 H 2.768333 0.000000 8 H 3.089980 2.476721 0.000000 9 H 2.117986 3.456341 2.127136 0.000000 10 H 1.078586 3.297702 3.914955 3.072168 0.000000 11 H 1.077595 2.732380 3.456341 2.476721 1.819519 12 H 2.784135 1.819519 3.072168 3.914955 2.768351 13 H 4.250015 4.281141 2.476721 3.456341 4.638706 14 H 3.713469 3.735426 3.072168 3.914955 3.720723 15 H 2.683615 4.638706 3.914955 3.072168 2.485963 16 H 3.400025 5.078786 3.456341 2.476721 3.735426 11 12 13 14 15 11 H 0.000000 12 H 3.297702 0.000000 13 H 5.078786 3.735426 0.000000 14 H 4.638706 2.485963 1.819519 0.000000 15 H 3.735426 3.720723 3.297702 2.768351 0.000000 16 H 4.281141 4.638706 2.732380 3.297702 1.819519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214507 1.189889 -0.201946 2 6 0 0.000000 1.230087 0.463256 3 6 0 -1.214507 1.189889 -0.201946 4 6 0 -1.214507 -1.189889 -0.201946 5 6 0 0.000000 -1.230087 0.463256 6 6 0 1.214507 -1.189889 -0.201946 7 1 0 2.140571 1.366190 0.320104 8 1 0 0.000000 1.063568 1.528626 9 1 0 0.000000 -1.063568 1.528626 10 1 0 1.242982 -1.384176 -1.262507 11 1 0 2.140571 -1.366190 0.320104 12 1 0 1.242982 1.384176 -1.262507 13 1 0 -2.140571 1.366190 0.320104 14 1 0 -1.242982 1.384176 -1.262507 15 1 0 -1.242982 -1.384176 -1.262507 16 1 0 -2.140571 -1.366190 0.320104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4272476 3.5981921 2.3256745 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1853988835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.571562884 A.U. after 11 cycles Convg = 0.1466D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.013318130 0.002000055 0.004940210 2 6 0.030542748 -0.023435667 0.015200980 3 6 -0.004810428 0.001149439 -0.013465402 4 6 0.000129035 -0.009568288 -0.010686893 5 6 0.000683258 0.041353933 -0.001595348 6 6 -0.008378666 -0.008717673 0.007718718 7 1 -0.004215243 0.005632706 0.001533864 8 1 0.006175197 -0.007296493 0.003191594 9 1 -0.001726694 0.009849156 -0.001253316 10 1 -0.000984102 -0.004192799 0.000399805 11 1 0.000955080 -0.005585944 0.004442234 12 1 -0.003752254 0.001813582 -0.001157315 13 1 -0.001369435 0.005348177 -0.004622774 14 1 -0.003249703 0.001763336 -0.002244536 15 1 -0.000481551 -0.004243045 -0.000687417 16 1 0.003800888 -0.005870473 -0.001714404 ------------------------------------------------------------------- Cartesian Forces: Max 0.041353933 RMS 0.009931825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017003211 RMS 0.006986530 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00618 0.01446 0.01729 0.01920 0.02239 Eigenvalues --- 0.03554 0.04590 0.05293 0.05591 0.05771 Eigenvalues --- 0.05849 0.06042 0.06593 0.07225 0.07540 Eigenvalues --- 0.07672 0.07693 0.07792 0.07883 0.08455 Eigenvalues --- 0.08824 0.09503 0.13163 0.15496 0.15512 Eigenvalues --- 0.16608 0.17819 0.32281 0.34593 0.34595 Eigenvalues --- 0.34595 0.34597 0.34619 0.34621 0.34621 Eigenvalues --- 0.34661 0.34847 0.38187 0.39335 0.40112 Eigenvalues --- 0.41720 0.514541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D36 D19 D15 1 0.22111 0.22111 0.21871 0.21871 0.21871 D40 D16 D37 D17 D33 1 0.21871 0.21630 0.21630 0.20683 0.20683 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06092 0.06092 0.00000 0.05293 2 R2 0.00433 0.00433 -0.01426 0.01446 3 R3 0.00345 0.00345 0.00000 0.01729 4 R4 -0.06092 -0.06092 0.00000 0.01920 5 R5 0.00000 0.00000 -0.00382 0.02239 6 R6 0.57564 0.57564 0.00000 0.03554 7 R7 -0.00433 -0.00433 0.00000 0.04590 8 R8 -0.00345 -0.00345 0.00000 0.00618 9 R9 -0.06092 -0.06092 0.00000 0.05591 10 R10 -0.00345 -0.00345 0.00000 0.05771 11 R11 -0.00433 -0.00433 -0.00771 0.05849 12 R12 0.06092 0.06092 0.00000 0.06042 13 R13 0.00000 0.00000 0.00000 0.06593 14 R14 0.00345 0.00345 0.00212 0.07225 15 R15 0.00433 0.00433 0.00000 0.07540 16 R16 -0.57564 -0.57564 0.00000 0.07672 17 A1 -0.02944 -0.02944 0.00000 0.07693 18 A2 -0.01911 -0.01911 0.00159 0.07792 19 A3 -0.01906 -0.01906 0.00000 0.07883 20 A4 0.00000 0.00000 0.00000 0.08455 21 A5 -0.01290 -0.01290 0.00072 0.08824 22 A6 0.01290 0.01290 0.00000 0.09503 23 A7 -0.10931 -0.10931 0.00000 0.13163 24 A8 0.02944 0.02944 0.00000 0.15496 25 A9 0.01911 0.01911 0.00000 0.15512 26 A10 -0.04036 -0.04036 -0.01024 0.16608 27 A11 -0.00956 -0.00956 0.00000 0.17819 28 A12 0.01906 0.01906 0.00360 0.32281 29 A13 -0.10931 -0.10931 0.00000 0.34593 30 A14 -0.00956 -0.00956 0.00000 0.34595 31 A15 -0.04036 -0.04036 0.00000 0.34595 32 A16 0.01911 0.01911 -0.00188 0.34597 33 A17 0.02944 0.02944 0.00000 0.34619 34 A18 0.01906 0.01906 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01290 0.01290 -0.00411 0.34661 37 A21 -0.01290 -0.01290 0.00000 0.34847 38 A22 -0.01911 -0.01911 0.00000 0.38187 39 A23 -0.02944 -0.02944 0.00113 0.39335 40 A24 -0.01906 -0.01906 0.00000 0.40112 41 A25 0.10931 0.10931 0.00000 0.41720 42 A26 0.04036 0.04036 -0.02548 0.51454 43 A27 0.00956 0.00956 0.000001000.00000 44 A28 0.10931 0.10931 0.000001000.00000 45 A29 0.00956 0.00956 0.000001000.00000 46 A30 0.04036 0.04036 0.000001000.00000 47 D1 -0.17080 -0.17080 0.000001000.00000 48 D2 -0.16909 -0.16909 0.000001000.00000 49 D3 0.01192 0.01192 0.000001000.00000 50 D4 0.01363 0.01363 0.000001000.00000 51 D5 -0.05990 -0.05990 0.000001000.00000 52 D6 -0.17080 -0.17080 0.000001000.00000 53 D7 0.01192 0.01192 0.000001000.00000 54 D8 -0.05818 -0.05818 0.000001000.00000 55 D9 -0.16909 -0.16909 0.000001000.00000 56 D10 0.01363 0.01363 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00675 0.00675 0.000001000.00000 59 D13 0.00125 0.00125 0.000001000.00000 60 D14 -0.00125 -0.00125 0.000001000.00000 61 D15 0.00551 0.00551 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00675 -0.00675 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00551 -0.00551 0.000001000.00000 66 D20 0.05990 0.05990 0.000001000.00000 67 D21 0.05818 0.05818 0.000001000.00000 68 D22 -0.01192 -0.01192 0.000001000.00000 69 D23 -0.01363 -0.01363 0.000001000.00000 70 D24 0.17080 0.17080 0.000001000.00000 71 D25 0.16909 0.16909 0.000001000.00000 72 D26 -0.01192 -0.01192 0.000001000.00000 73 D27 0.17080 0.17080 0.000001000.00000 74 D28 -0.01363 -0.01363 0.000001000.00000 75 D29 0.16909 0.16909 0.000001000.00000 76 D30 -0.05990 -0.05990 0.000001000.00000 77 D31 -0.05818 -0.05818 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00675 0.00675 0.000001000.00000 80 D34 0.00125 0.00125 0.000001000.00000 81 D35 -0.00125 -0.00125 0.000001000.00000 82 D36 0.00551 0.00551 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00675 -0.00675 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00551 -0.00551 0.000001000.00000 87 D41 0.05990 0.05990 0.000001000.00000 88 D42 0.05818 0.05818 0.000001000.00000 RFO step: Lambda0=5.292935860D-02 Lambda=-1.12211977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.06347974 RMS(Int)= 0.00233951 Iteration 2 RMS(Cart)= 0.00319750 RMS(Int)= 0.00059979 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00059973 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059973 ClnCor: largest displacement from symmetrization is 1.05D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61789 -0.01700 0.00000 -0.00907 -0.00910 2.60879 R2 2.03636 -0.00383 0.00000 -0.00427 -0.00427 2.03209 R3 2.03823 -0.00319 0.00000 -0.00362 -0.00362 2.03462 R4 2.61789 -0.01700 0.00000 -0.00929 -0.00910 2.60879 R5 2.03770 -0.00421 0.00000 -0.00055 -0.00055 2.03715 R6 4.49713 0.00737 0.00000 -0.16736 -0.16946 4.32766 R7 2.03636 -0.00383 0.00000 -0.00429 -0.00427 2.03209 R8 2.03823 -0.00319 0.00000 -0.00363 -0.00362 2.03462 R9 2.61789 -0.01700 0.00000 -0.00929 -0.00910 2.60879 R10 2.03823 -0.00319 0.00000 -0.00363 -0.00362 2.03462 R11 2.03636 -0.00383 0.00000 -0.00429 -0.00427 2.03209 R12 2.61789 -0.01700 0.00000 -0.00907 -0.00910 2.60879 R13 2.03770 -0.00421 0.00000 -0.00055 -0.00055 2.03715 R14 2.03823 -0.00319 0.00000 -0.00362 -0.00362 2.03462 R15 2.03636 -0.00383 0.00000 -0.00427 -0.00427 2.03209 R16 4.49713 0.00737 0.00000 -0.16946 -0.16946 4.32766 A1 2.11301 -0.00130 0.00000 -0.00096 -0.00107 2.11195 A2 2.08297 -0.00037 0.00000 -0.00161 -0.00065 2.08231 A3 2.00888 0.00234 0.00000 0.00722 0.00624 2.01512 A4 2.13788 0.00278 0.00000 -0.02571 -0.02646 2.11142 A5 2.06001 -0.00221 0.00000 0.00467 0.00364 2.06365 A6 2.06001 -0.00221 0.00000 0.00472 0.00364 2.06365 A7 1.59982 0.00883 0.00000 0.06156 0.06314 1.66296 A8 2.11301 -0.00130 0.00000 -0.00085 -0.00107 2.11195 A9 2.08297 -0.00037 0.00000 -0.00154 -0.00065 2.08231 A10 1.73514 0.00127 0.00000 -0.01818 -0.01892 1.71622 A11 1.75192 -0.01228 0.00000 -0.05796 -0.05830 1.69361 A12 2.00888 0.00234 0.00000 0.00729 0.00624 2.01512 A13 1.59982 0.00883 0.00000 0.06156 0.06314 1.66296 A14 1.75192 -0.01228 0.00000 -0.05796 -0.05830 1.69361 A15 1.73514 0.00127 0.00000 -0.01818 -0.01892 1.71622 A16 2.08297 -0.00037 0.00000 -0.00154 -0.00065 2.08231 A17 2.11301 -0.00130 0.00000 -0.00085 -0.00107 2.11195 A18 2.00888 0.00234 0.00000 0.00729 0.00624 2.01512 A19 2.13788 0.00278 0.00000 -0.02571 -0.02646 2.11142 A20 2.06001 -0.00221 0.00000 0.00472 0.00364 2.06365 A21 2.06001 -0.00221 0.00000 0.00467 0.00364 2.06365 A22 2.08297 -0.00037 0.00000 -0.00161 -0.00065 2.08231 A23 2.11301 -0.00130 0.00000 -0.00096 -0.00107 2.11195 A24 2.00888 0.00234 0.00000 0.00722 0.00624 2.01512 A25 1.59982 0.00883 0.00000 0.06196 0.06314 1.66296 A26 1.73514 0.00127 0.00000 -0.01803 -0.01892 1.71622 A27 1.75192 -0.01228 0.00000 -0.05792 -0.05830 1.69361 A28 1.59982 0.00883 0.00000 0.06196 0.06314 1.66296 A29 1.75192 -0.01228 0.00000 -0.05792 -0.05830 1.69361 A30 1.73514 0.00127 0.00000 -0.01803 -0.01892 1.71622 D1 2.98441 0.00952 0.00000 0.09393 0.09391 3.07832 D2 -0.40176 0.00137 0.00000 0.01717 0.01707 -0.38470 D3 0.27788 0.00716 0.00000 0.07990 0.08032 0.35820 D4 -3.10829 -0.00099 0.00000 0.00314 0.00348 -3.10481 D5 1.51787 -0.01629 0.00000 -0.11131 -0.11108 1.40679 D6 -2.98441 -0.00952 0.00000 -0.09455 -0.09391 -3.07832 D7 -0.27788 -0.00716 0.00000 -0.07986 -0.08032 -0.35820 D8 -1.37915 -0.00814 0.00000 -0.03454 -0.03424 -1.41339 D9 0.40176 -0.00137 0.00000 -0.01779 -0.01707 0.38470 D10 3.10829 0.00099 0.00000 -0.00309 -0.00348 3.10481 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09872 0.00008 0.00000 -0.00438 -0.00345 -2.10218 D13 2.12718 0.00073 0.00000 0.00977 0.00975 2.13693 D14 -2.12718 -0.00073 0.00000 -0.00977 -0.00975 -2.13693 D15 2.05728 -0.00065 0.00000 -0.01415 -0.01320 2.04408 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09872 -0.00008 0.00000 0.00438 0.00345 2.10218 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.05728 0.00065 0.00000 0.01415 0.01320 -2.04408 D20 -1.51787 0.01629 0.00000 0.11131 0.11108 -1.40679 D21 1.37915 0.00814 0.00000 0.03454 0.03424 1.41339 D22 0.27788 0.00716 0.00000 0.07986 0.08032 0.35820 D23 -3.10829 -0.00099 0.00000 0.00309 0.00348 -3.10481 D24 2.98441 0.00952 0.00000 0.09455 0.09391 3.07832 D25 -0.40176 0.00137 0.00000 0.01779 0.01707 -0.38470 D26 -0.27788 -0.00716 0.00000 -0.07990 -0.08032 -0.35820 D27 -2.98441 -0.00952 0.00000 -0.09393 -0.09391 -3.07832 D28 3.10829 0.00099 0.00000 -0.00314 -0.00348 3.10481 D29 0.40176 -0.00137 0.00000 -0.01717 -0.01707 0.38470 D30 -1.51787 0.01629 0.00000 0.11109 0.11108 -1.40679 D31 1.37915 0.00814 0.00000 0.03433 0.03424 1.41339 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09872 -0.00008 0.00000 0.00440 0.00345 2.10218 D34 -2.12718 -0.00073 0.00000 -0.00977 -0.00975 -2.13693 D35 2.12718 0.00073 0.00000 0.00977 0.00975 2.13693 D36 -2.05728 0.00065 0.00000 0.01417 0.01320 -2.04408 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09872 0.00008 0.00000 -0.00440 -0.00345 -2.10218 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05728 -0.00065 0.00000 -0.01417 -0.01320 2.04408 D41 1.51787 -0.01629 0.00000 -0.11109 -0.11108 1.40679 D42 -1.37915 -0.00814 0.00000 -0.03433 -0.03424 -1.41339 Item Value Threshold Converged? Maximum Force 0.017003 0.000450 NO RMS Force 0.006987 0.000300 NO Maximum Displacement 0.191978 0.001800 NO RMS Displacement 0.063862 0.001200 NO Predicted change in Energy=-1.526107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435820 -1.190341 -2.113153 2 6 0 0.441906 -1.563335 -1.230643 3 6 0 0.428549 -1.089632 0.065983 4 6 0 -0.504476 0.934861 -0.458855 5 6 0 -0.594642 0.685783 -1.813714 6 6 0 0.502795 0.834152 -2.637991 7 1 0 1.479632 -1.603542 -3.104963 8 1 0 -0.470132 -1.973445 -1.633265 9 1 0 -1.424133 0.096561 -2.169902 10 1 0 1.326472 1.447033 -2.313712 11 1 0 0.419633 0.696460 -3.701225 12 1 0 2.366975 -0.810667 -1.728416 13 1 0 -0.311712 -1.424440 0.770440 14 1 0 1.338316 -0.707819 0.496991 15 1 0 0.297813 1.549880 -0.088305 16 1 0 -1.371711 0.875562 0.174178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380512 0.000000 3 C 2.402784 1.380512 0.000000 4 C 3.319327 2.780698 2.290101 0.000000 5 C 2.780698 2.544196 2.780698 1.380512 0.000000 6 C 2.290101 2.780698 3.319327 2.402784 1.380512 7 H 1.075334 2.142794 3.379908 4.169180 3.348275 8 H 2.115703 1.078011 2.115703 3.136665 2.668250 9 H 3.136665 2.668250 3.136665 2.115703 1.078011 10 H 2.647248 3.319309 3.592197 2.656160 2.126071 11 H 2.667326 3.348275 4.169180 3.379908 2.142794 12 H 1.076672 2.126071 2.656160 3.592197 3.319309 13 H 3.379908 2.142794 1.075334 2.667326 3.348275 14 H 2.656160 2.126071 1.076672 2.647248 3.319309 15 H 3.592197 3.319309 2.647248 1.076672 2.126071 16 H 4.169180 3.348275 2.667326 1.075334 2.142794 6 7 8 9 10 6 C 0.000000 7 H 2.667326 0.000000 8 H 3.136665 2.470689 0.000000 9 H 2.115703 3.492354 2.341585 0.000000 10 H 1.076672 3.155241 3.923068 3.067618 0.000000 11 H 1.075334 2.601756 3.492354 2.470689 1.819591 12 H 2.647248 1.819591 3.067618 3.923068 2.553904 13 H 4.169180 4.273142 2.470689 3.492354 4.521172 14 H 3.592197 3.714346 3.067618 3.923068 3.541692 15 H 2.656160 4.521172 3.923068 3.067618 2.453804 16 H 3.379908 5.002887 3.492354 2.470689 3.714346 11 12 13 14 15 11 H 0.000000 12 H 3.155241 0.000000 13 H 5.002887 3.714346 0.000000 14 H 4.521172 2.453804 1.819591 0.000000 15 H 3.714346 3.541692 3.155241 2.553904 0.000000 16 H 4.273142 4.521172 2.601756 3.155241 1.819591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201392 1.145050 -0.201225 2 6 0 0.000000 1.272098 0.466854 3 6 0 -1.201392 1.145050 -0.201225 4 6 0 -1.201392 -1.145050 -0.201225 5 6 0 0.000000 -1.272098 0.466854 6 6 0 1.201392 -1.145050 -0.201225 7 1 0 2.136571 1.300878 0.306221 8 1 0 0.000000 1.170792 1.540095 9 1 0 0.000000 -1.170792 1.540095 10 1 0 1.226902 -1.276952 -1.269483 11 1 0 2.136571 -1.300878 0.306221 12 1 0 1.226902 1.276952 -1.269483 13 1 0 -2.136571 1.300878 0.306221 14 1 0 -1.226902 1.276952 -1.269483 15 1 0 -1.226902 -1.276952 -1.269483 16 1 0 -2.136571 -1.300878 0.306221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4892910 3.6955367 2.3874419 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9913361349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.586470675 A.U. after 10 cycles Convg = 0.9326D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010087072 0.002790285 -0.001579700 2 6 0.022498966 -0.012416485 0.010973618 3 6 -0.007644848 0.002546107 -0.006863221 4 6 -0.001991261 -0.009721136 -0.003683009 5 6 0.004036671 0.027643300 0.000588352 6 6 -0.004433485 -0.009476958 0.001600512 7 1 -0.002060434 0.002359553 0.001099903 8 1 0.005063028 -0.005782708 0.002607552 9 1 -0.001270162 0.007959150 -0.000954945 10 1 -0.000858514 -0.002000363 -0.000253268 11 1 0.000117837 -0.002366895 0.002325208 12 1 -0.001967130 0.000405129 -0.000876878 13 1 -0.000416982 0.002195238 -0.002455549 14 1 -0.001928260 0.000401243 -0.000960970 15 1 -0.000819644 -0.002004249 -0.000337360 16 1 0.001761289 -0.002531210 -0.001230245 ------------------------------------------------------------------- Cartesian Forces: Max 0.027643300 RMS 0.006777343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011792956 RMS 0.004547840 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00605 0.01324 0.01642 0.01954 0.02353 Eigenvalues --- 0.03800 0.04346 0.04844 0.05619 0.05834 Eigenvalues --- 0.06114 0.06193 0.06906 0.07037 0.07262 Eigenvalues --- 0.07776 0.07790 0.07852 0.07875 0.08779 Eigenvalues --- 0.09043 0.09180 0.13970 0.15147 0.15168 Eigenvalues --- 0.16691 0.18100 0.32256 0.34595 0.34595 Eigenvalues --- 0.34595 0.34597 0.34621 0.34621 0.34621 Eigenvalues --- 0.34667 0.34847 0.38157 0.39563 0.40039 Eigenvalues --- 0.42205 0.514371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21996 0.21996 0.21769 0.21769 0.21769 D19 D37 D16 D33 D17 1 0.21769 0.21541 0.21541 0.20802 0.20802 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8803 Tangent TS vect // Eig F Eigenval 1 R1 0.06086 0.00016 0.00000 0.04346 2 R2 0.00433 0.00000 -0.01974 0.01324 3 R3 0.00345 0.00000 0.00000 0.01642 4 R4 -0.06086 -0.00016 0.00000 0.01954 5 R5 0.00000 0.00000 -0.00686 0.02353 6 R6 0.57595 0.41824 0.00000 0.03800 7 R7 -0.00433 0.00000 0.00000 0.00605 8 R8 -0.00345 0.00000 0.00000 0.04844 9 R9 -0.06086 -0.00016 0.00000 0.05619 10 R10 -0.00345 0.00000 0.00000 0.05834 11 R11 -0.00433 0.00000 -0.00987 0.06114 12 R12 0.06086 0.00016 0.00000 0.06193 13 R13 0.00000 0.00000 0.00000 0.06906 14 R14 0.00345 0.00000 0.00380 0.07037 15 R15 0.00433 0.00000 0.00000 0.07262 16 R16 -0.57595 -0.41824 0.00000 0.07776 17 A1 -0.03125 0.02068 0.00000 0.07790 18 A2 -0.01733 -0.04768 0.00000 0.07852 19 A3 -0.01715 -0.03540 -0.00005 0.07875 20 A4 0.00000 0.00000 0.00000 0.08779 21 A5 -0.01265 0.01386 0.00000 0.09043 22 A6 0.01265 -0.01386 0.00103 0.09180 23 A7 -0.10870 -0.08050 0.00000 0.13970 24 A8 0.03125 -0.02068 0.00000 0.15147 25 A9 0.01733 0.04768 0.00000 0.15168 26 A10 -0.04040 -0.11734 -0.01282 0.16691 27 A11 -0.01012 0.04758 0.00000 0.18100 28 A12 0.01715 0.03540 0.00857 0.32256 29 A13 -0.10870 -0.08050 0.00000 0.34595 30 A14 -0.01012 0.04758 0.00000 0.34595 31 A15 -0.04040 -0.11734 0.00000 0.34595 32 A16 0.01733 0.04768 -0.00228 0.34597 33 A17 0.03125 -0.02068 0.00000 0.34621 34 A18 0.01715 0.03540 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01265 -0.01386 -0.00465 0.34667 37 A21 -0.01265 0.01386 0.00000 0.34847 38 A22 -0.01733 -0.04768 0.00000 0.38157 39 A23 -0.03125 0.02068 -0.00580 0.39563 40 A24 -0.01715 -0.03540 0.00000 0.40039 41 A25 0.10870 0.08050 0.00000 0.42205 42 A26 0.04040 0.11734 -0.03118 0.51437 43 A27 0.01012 -0.04758 0.000001000.00000 44 A28 0.10870 0.08050 0.000001000.00000 45 A29 0.01012 -0.04758 0.000001000.00000 46 A30 0.04040 0.11734 0.000001000.00000 47 D1 -0.17085 -0.24079 0.000001000.00000 48 D2 -0.16859 -0.24327 0.000001000.00000 49 D3 0.01170 -0.06262 0.000001000.00000 50 D4 0.01397 -0.06510 0.000001000.00000 51 D5 -0.06071 -0.04495 0.000001000.00000 52 D6 -0.17085 -0.24079 0.000001000.00000 53 D7 0.01171 -0.06262 0.000001000.00000 54 D8 -0.05844 -0.04743 0.000001000.00000 55 D9 -0.16859 -0.24327 0.000001000.00000 56 D10 0.01397 -0.06510 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00555 -0.04145 0.000001000.00000 59 D13 -0.00122 -0.06379 0.000001000.00000 60 D14 0.00122 0.06379 0.000001000.00000 61 D15 0.00678 0.02233 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00555 0.04145 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00678 -0.02233 0.000001000.00000 66 D20 0.06071 0.04495 0.000001000.00000 67 D21 0.05844 0.04743 0.000001000.00000 68 D22 -0.01171 0.06262 0.000001000.00000 69 D23 -0.01397 0.06510 0.000001000.00000 70 D24 0.17085 0.24079 0.000001000.00000 71 D25 0.16859 0.24327 0.000001000.00000 72 D26 -0.01170 0.06262 0.000001000.00000 73 D27 0.17085 0.24079 0.000001000.00000 74 D28 -0.01397 0.06510 0.000001000.00000 75 D29 0.16859 0.24327 0.000001000.00000 76 D30 -0.06071 -0.04495 0.000001000.00000 77 D31 -0.05844 -0.04743 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00555 -0.04145 0.000001000.00000 80 D34 -0.00122 -0.06379 0.000001000.00000 81 D35 0.00122 0.06379 0.000001000.00000 82 D36 0.00678 0.02233 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00555 0.04145 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00678 -0.02233 0.000001000.00000 87 D41 0.06071 0.04495 0.000001000.00000 88 D42 0.05844 0.04743 0.000001000.00000 RFO step: Lambda0=4.346071782D-02 Lambda=-1.80678691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.06219051 RMS(Int)= 0.00212533 Iteration 2 RMS(Cart)= 0.00317334 RMS(Int)= 0.00041763 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00041759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041759 ClnCor: largest displacement from symmetrization is 2.36D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60879 -0.00740 0.00000 0.00185 0.00185 2.61064 R2 2.03209 -0.00201 0.00000 -0.00306 -0.00306 2.02903 R3 2.03462 -0.00187 0.00000 -0.00332 -0.00332 2.03130 R4 2.60879 -0.00740 0.00000 0.00185 0.00185 2.61064 R5 2.03715 -0.00306 0.00000 -0.00044 -0.00044 2.03671 R6 4.32766 0.00424 0.00000 -0.17294 -0.17294 4.15472 R7 2.03209 -0.00201 0.00000 -0.00306 -0.00306 2.02903 R8 2.03462 -0.00187 0.00000 -0.00332 -0.00332 2.03130 R9 2.60879 -0.00740 0.00000 0.00185 0.00185 2.61064 R10 2.03462 -0.00187 0.00000 -0.00332 -0.00332 2.03130 R11 2.03209 -0.00201 0.00000 -0.00306 -0.00306 2.02903 R12 2.60879 -0.00740 0.00000 0.00185 0.00185 2.61064 R13 2.03715 -0.00306 0.00000 -0.00044 -0.00044 2.03671 R14 2.03462 -0.00187 0.00000 -0.00332 -0.00332 2.03130 R15 2.03209 -0.00201 0.00000 -0.00306 -0.00306 2.02903 R16 4.32766 0.00424 0.00000 -0.17294 -0.17294 4.15472 A1 2.11195 -0.00100 0.00000 -0.00119 -0.00178 2.11017 A2 2.08231 -0.00008 0.00000 -0.00282 -0.00178 2.08053 A3 2.01512 0.00107 0.00000 0.00079 0.00032 2.01544 A4 2.11142 0.00447 0.00000 -0.01068 -0.01129 2.10013 A5 2.06365 -0.00290 0.00000 -0.00312 -0.00367 2.05999 A6 2.06365 -0.00290 0.00000 -0.00312 -0.00367 2.05999 A7 1.66296 0.00605 0.00000 0.06259 0.06234 1.72530 A8 2.11195 -0.00100 0.00000 -0.00119 -0.00178 2.11017 A9 2.08231 -0.00008 0.00000 -0.00282 -0.00178 2.08053 A10 1.71622 0.00211 0.00000 -0.00086 -0.00110 1.71512 A11 1.69361 -0.00850 0.00000 -0.05702 -0.05695 1.63666 A12 2.01512 0.00107 0.00000 0.00079 0.00032 2.01544 A13 1.66296 0.00605 0.00000 0.06259 0.06234 1.72530 A14 1.69361 -0.00850 0.00000 -0.05702 -0.05695 1.63666 A15 1.71622 0.00211 0.00000 -0.00086 -0.00110 1.71512 A16 2.08231 -0.00008 0.00000 -0.00282 -0.00178 2.08053 A17 2.11195 -0.00100 0.00000 -0.00119 -0.00178 2.11017 A18 2.01512 0.00107 0.00000 0.00079 0.00032 2.01544 A19 2.11142 0.00447 0.00000 -0.01068 -0.01129 2.10013 A20 2.06365 -0.00290 0.00000 -0.00312 -0.00367 2.05999 A21 2.06365 -0.00290 0.00000 -0.00312 -0.00367 2.05999 A22 2.08231 -0.00008 0.00000 -0.00282 -0.00178 2.08053 A23 2.11195 -0.00100 0.00000 -0.00119 -0.00178 2.11017 A24 2.01512 0.00107 0.00000 0.00079 0.00032 2.01544 A25 1.66296 0.00605 0.00000 0.06259 0.06234 1.72530 A26 1.71622 0.00211 0.00000 -0.00086 -0.00110 1.71512 A27 1.69361 -0.00850 0.00000 -0.05702 -0.05695 1.63666 A28 1.66296 0.00605 0.00000 0.06259 0.06234 1.72530 A29 1.69361 -0.00850 0.00000 -0.05702 -0.05695 1.63666 A30 1.71622 0.00211 0.00000 -0.00086 -0.00110 1.71512 D1 3.07832 0.00566 0.00000 0.07232 0.07230 -3.13257 D2 -0.38470 0.00044 0.00000 0.01245 0.01245 -0.37224 D3 0.35820 0.00545 0.00000 0.08090 0.08092 0.43912 D4 -3.10481 0.00022 0.00000 0.02104 0.02108 -3.08374 D5 1.40679 -0.01179 0.00000 -0.11096 -0.11100 1.29579 D6 -3.07832 -0.00566 0.00000 -0.07232 -0.07230 3.13257 D7 -0.35820 -0.00545 0.00000 -0.08091 -0.08092 -0.43912 D8 -1.41339 -0.00657 0.00000 -0.05110 -0.05115 -1.46454 D9 0.38470 -0.00044 0.00000 -0.01246 -0.01245 0.37224 D10 3.10481 -0.00022 0.00000 -0.02104 -0.02108 3.08374 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10218 0.00042 0.00000 0.00078 0.00180 -2.10038 D13 2.13693 0.00080 0.00000 0.01314 0.01370 2.15063 D14 -2.13693 -0.00080 0.00000 -0.01314 -0.01370 -2.15063 D15 2.04408 -0.00038 0.00000 -0.01236 -0.01190 2.03218 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10218 -0.00042 0.00000 -0.00078 -0.00180 2.10038 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.04408 0.00038 0.00000 0.01236 0.01190 -2.03218 D20 -1.40679 0.01179 0.00000 0.11096 0.11100 -1.29579 D21 1.41339 0.00657 0.00000 0.05110 0.05115 1.46454 D22 0.35820 0.00545 0.00000 0.08091 0.08092 0.43912 D23 -3.10481 0.00022 0.00000 0.02104 0.02108 -3.08374 D24 3.07832 0.00566 0.00000 0.07232 0.07230 -3.13257 D25 -0.38470 0.00044 0.00000 0.01246 0.01245 -0.37224 D26 -0.35820 -0.00545 0.00000 -0.08090 -0.08092 -0.43912 D27 -3.07832 -0.00566 0.00000 -0.07232 -0.07230 3.13257 D28 3.10481 -0.00022 0.00000 -0.02104 -0.02108 3.08374 D29 0.38470 -0.00044 0.00000 -0.01245 -0.01245 0.37224 D30 -1.40679 0.01179 0.00000 0.11096 0.11100 -1.29579 D31 1.41339 0.00657 0.00000 0.05110 0.05115 1.46454 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.10218 -0.00042 0.00000 -0.00078 -0.00180 2.10038 D34 -2.13693 -0.00080 0.00000 -0.01314 -0.01370 -2.15063 D35 2.13693 0.00080 0.00000 0.01314 0.01370 2.15063 D36 -2.04408 0.00038 0.00000 0.01236 0.01190 -2.03218 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10218 0.00042 0.00000 0.00078 0.00180 -2.10038 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04408 -0.00038 0.00000 -0.01236 -0.01190 2.03218 D41 1.40679 -0.01179 0.00000 -0.11096 -0.11100 1.29579 D42 -1.41339 -0.00657 0.00000 -0.05110 -0.05115 -1.46454 Item Value Threshold Converged? Maximum Force 0.011793 0.000450 NO RMS Force 0.004548 0.000300 NO Maximum Displacement 0.203455 0.001800 NO RMS Displacement 0.062117 0.001200 NO Predicted change in Energy=-9.827058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411458 -1.152321 -2.122853 2 6 0 0.465403 -1.594327 -1.218350 3 6 0 0.406710 -1.051865 0.050825 4 6 0 -0.489030 0.891726 -0.453039 5 6 0 -0.603566 0.725138 -1.819658 6 6 0 0.515719 0.791269 -2.626718 7 1 0 1.460059 -1.561630 -3.114302 8 1 0 -0.417731 -2.076768 -1.604269 9 1 0 -1.468969 0.204224 -2.195603 10 1 0 1.370337 1.351587 -2.293377 11 1 0 0.438493 0.654982 -3.688945 12 1 0 2.323728 -0.717096 -1.757083 13 1 0 -0.330033 -1.382653 0.758395 14 1 0 1.291759 -0.613918 0.475484 15 1 0 0.338368 1.454765 -0.060811 16 1 0 -1.351599 0.833959 0.183751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381491 0.000000 3 C 2.396766 1.381491 0.000000 4 C 3.252424 2.770759 2.198585 0.000000 5 C 2.770759 2.623773 2.770759 1.381491 0.000000 6 C 2.198585 2.770759 3.252424 2.396766 1.381491 7 H 1.073716 2.141271 3.374527 4.110988 3.341251 8 H 2.114111 1.077780 2.114111 3.184709 2.816310 9 H 3.184709 2.816310 3.184709 2.114111 1.077780 10 H 2.510045 3.263893 3.492913 2.656230 2.124415 11 H 2.581792 3.341251 4.110988 3.374527 2.141271 12 H 1.074916 2.124415 2.656230 3.492913 3.263893 13 H 3.374527 2.141271 1.073716 2.581792 3.341251 14 H 2.656230 2.124415 1.074916 2.510045 3.263893 15 H 3.492913 3.263893 2.510045 1.074916 2.124415 16 H 4.110988 3.341251 2.581792 1.073716 2.141271 6 7 8 9 10 6 C 0.000000 7 H 2.581792 0.000000 8 H 3.184709 2.464075 0.000000 9 H 2.114111 3.541392 2.580252 0.000000 10 H 1.074916 3.028002 3.927554 3.063928 0.000000 11 H 1.073716 2.507425 3.541392 2.464075 1.816921 12 H 2.510045 1.816921 3.063928 3.927554 2.340089 13 H 4.110988 4.270157 2.464075 3.541392 4.436286 14 H 3.492913 3.716590 3.063928 3.927554 3.396465 15 H 2.656230 4.436286 3.927554 3.063928 2.461698 16 H 3.374527 4.951911 3.541392 2.464075 3.716590 11 12 13 14 15 11 H 0.000000 12 H 3.028002 0.000000 13 H 4.951911 3.716590 0.000000 14 H 4.436286 2.461698 1.816921 0.000000 15 H 3.716590 3.396465 3.028002 2.340089 0.000000 16 H 4.270157 4.436286 2.507425 3.028002 1.816921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198383 1.099292 -0.196167 2 6 0 0.000000 1.311886 0.457437 3 6 0 -1.198383 1.099292 -0.196167 4 6 0 -1.198383 -1.099292 -0.196167 5 6 0 0.000000 -1.311886 0.457437 6 6 0 1.198383 -1.099292 -0.196167 7 1 0 2.135078 1.253712 0.305452 8 1 0 0.000000 1.290126 1.534997 9 1 0 0.000000 -1.290126 1.534997 10 1 0 1.230849 -1.170044 -1.268260 11 1 0 2.135078 -1.253712 0.305452 12 1 0 1.230849 1.170044 -1.268260 13 1 0 -2.135078 1.253712 0.305452 14 1 0 -1.230849 1.170044 -1.268260 15 1 0 -1.230849 -1.170044 -1.268260 16 1 0 -2.135078 -1.253712 0.305452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5167634 3.8000705 2.4304228 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3784649334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.595898252 A.U. after 10 cycles Convg = 0.9146D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008426936 0.001944727 -0.001808350 2 6 0.015614214 -0.004462870 0.007423674 3 6 -0.006771782 0.001779242 -0.005389119 4 6 -0.002235702 -0.008063216 -0.002837519 5 6 0.005829627 0.016767884 0.001919725 6 6 -0.003890856 -0.007897731 0.000743250 7 1 -0.000587725 -0.000255153 0.000751399 8 1 0.004206130 -0.004536374 0.002153865 9 1 -0.000860099 0.006456410 -0.000695950 10 1 -0.001028699 0.000757807 -0.000723395 11 1 -0.000716725 0.000024753 0.000678835 12 1 -0.000006238 -0.001460745 -0.000148248 13 1 0.000181228 -0.000332034 -0.000912159 14 1 -0.000168102 -0.001444562 0.000201931 15 1 -0.001190563 0.000773991 -0.000373216 16 1 0.000052228 -0.000052129 -0.000984723 ------------------------------------------------------------------- Cartesian Forces: Max 0.016767884 RMS 0.004673211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007439402 RMS 0.002950150 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00596 0.01539 0.01678 0.01986 0.02519 Eigenvalues --- 0.03979 0.04237 0.05075 0.05522 0.05912 Eigenvalues --- 0.06257 0.06486 0.06807 0.06872 0.06890 Eigenvalues --- 0.07941 0.07989 0.08022 0.08055 0.08654 Eigenvalues --- 0.09151 0.09515 0.14822 0.14850 0.14855 Eigenvalues --- 0.16678 0.18519 0.32125 0.34595 0.34595 Eigenvalues --- 0.34595 0.34598 0.34621 0.34621 0.34621 Eigenvalues --- 0.34669 0.34847 0.38133 0.39493 0.40039 Eigenvalues --- 0.42080 0.513561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21884 0.21884 0.21640 0.21640 0.21640 D19 D37 D16 D33 D17 1 0.21640 0.21397 0.21397 0.20892 0.20892 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8302 Tangent TS vect // Eig F Eigenval 1 R1 0.06064 0.00008 0.00000 0.04237 2 R2 0.00433 0.00000 0.00000 0.01539 3 R3 0.00346 0.00000 -0.01130 0.01678 4 R4 -0.06064 -0.00008 0.00000 0.01986 5 R5 0.00000 0.00000 -0.00630 0.02519 6 R6 0.57732 0.37757 0.00000 0.03979 7 R7 -0.00433 0.00000 0.00000 0.00596 8 R8 -0.00346 0.00000 0.00000 0.05075 9 R9 -0.06064 -0.00008 0.00000 0.05522 10 R10 -0.00346 0.00000 0.00000 0.05912 11 R11 -0.00433 0.00000 0.00000 0.06257 12 R12 0.06064 0.00008 -0.00218 0.06486 13 R13 0.00000 0.00000 0.00332 0.06807 14 R14 0.00346 0.00000 0.00000 0.06872 15 R15 0.00433 0.00000 0.00000 0.06890 16 R16 -0.57732 -0.37757 0.00000 0.07941 17 A1 -0.03496 0.03723 0.00000 0.07989 18 A2 -0.01622 -0.05650 0.00000 0.08022 19 A3 -0.01605 -0.03997 -0.00070 0.08055 20 A4 0.00000 0.00000 0.00000 0.08654 21 A5 -0.01190 0.01638 0.00000 0.09151 22 A6 0.01190 -0.01638 0.00089 0.09515 23 A7 -0.10829 -0.07318 0.00000 0.14822 24 A8 0.03496 -0.03723 0.00000 0.14850 25 A9 0.01622 0.05650 0.00000 0.14855 26 A10 -0.04116 -0.11819 -0.00807 0.16678 27 A11 -0.00990 0.05607 0.00000 0.18519 28 A12 0.01605 0.03997 0.00682 0.32125 29 A13 -0.10829 -0.07318 0.00000 0.34595 30 A14 -0.00990 0.05607 0.00000 0.34595 31 A15 -0.04116 -0.11819 0.00000 0.34595 32 A16 0.01622 0.05650 -0.00076 0.34598 33 A17 0.03496 -0.03723 0.00000 0.34621 34 A18 0.01605 0.03997 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01190 -0.01638 -0.00151 0.34669 37 A21 -0.01190 0.01638 0.00000 0.34847 38 A22 -0.01622 -0.05650 0.00000 0.38133 39 A23 -0.03496 0.03723 -0.00564 0.39493 40 A24 -0.01605 -0.03997 0.00000 0.40039 41 A25 0.10829 0.07318 0.00000 0.42080 42 A26 0.04116 0.11819 -0.02086 0.51356 43 A27 0.00990 -0.05607 0.000001000.00000 44 A28 0.10829 0.07318 0.000001000.00000 45 A29 0.00990 -0.05607 0.000001000.00000 46 A30 0.04116 0.11819 0.000001000.00000 47 D1 -0.16999 -0.24396 0.000001000.00000 48 D2 -0.16745 -0.24746 0.000001000.00000 49 D3 0.01193 -0.07695 0.000001000.00000 50 D4 0.01447 -0.08044 0.000001000.00000 51 D5 -0.05977 -0.04039 0.000001000.00000 52 D6 -0.16999 -0.24396 0.000001000.00000 53 D7 0.01193 -0.07695 0.000001000.00000 54 D8 -0.05723 -0.04389 0.000001000.00000 55 D9 -0.16745 -0.24746 0.000001000.00000 56 D10 0.01447 -0.08044 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00368 -0.05798 0.000001000.00000 59 D13 -0.00477 -0.09248 0.000001000.00000 60 D14 0.00477 0.09248 0.000001000.00000 61 D15 0.00845 0.03450 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00368 0.05798 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00845 -0.03450 0.000001000.00000 66 D20 0.05977 0.04039 0.000001000.00000 67 D21 0.05723 0.04389 0.000001000.00000 68 D22 -0.01193 0.07695 0.000001000.00000 69 D23 -0.01447 0.08044 0.000001000.00000 70 D24 0.16999 0.24396 0.000001000.00000 71 D25 0.16745 0.24746 0.000001000.00000 72 D26 -0.01193 0.07695 0.000001000.00000 73 D27 0.16999 0.24396 0.000001000.00000 74 D28 -0.01447 0.08044 0.000001000.00000 75 D29 0.16745 0.24746 0.000001000.00000 76 D30 -0.05977 -0.04039 0.000001000.00000 77 D31 -0.05723 -0.04389 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00368 -0.05798 0.000001000.00000 80 D34 -0.00477 -0.09248 0.000001000.00000 81 D35 0.00477 0.09248 0.000001000.00000 82 D36 0.00845 0.03450 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00368 0.05798 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00845 -0.03450 0.000001000.00000 87 D41 0.05977 0.04039 0.000001000.00000 88 D42 0.05723 0.04389 0.000001000.00000 RFO step: Lambda0=4.236666313D-02 Lambda=-8.00750968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05933700 RMS(Int)= 0.00254874 Iteration 2 RMS(Cart)= 0.00375534 RMS(Int)= 0.00059181 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00059177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059177 ClnCor: largest displacement from symmetrization is 6.53D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00455 0.00000 0.00052 0.00052 2.61116 R2 2.02903 -0.00062 0.00000 -0.00110 -0.00110 2.02793 R3 2.03130 -0.00065 0.00000 -0.00157 -0.00157 2.02972 R4 2.61064 -0.00455 0.00000 0.00052 0.00052 2.61116 R5 2.03671 -0.00219 0.00000 0.00112 0.00112 2.03783 R6 4.15472 0.00496 0.00000 -0.17035 -0.17035 3.98437 R7 2.02903 -0.00062 0.00000 -0.00110 -0.00110 2.02793 R8 2.03130 -0.00065 0.00000 -0.00157 -0.00157 2.02972 R9 2.61064 -0.00455 0.00000 0.00052 0.00052 2.61116 R10 2.03130 -0.00065 0.00000 -0.00157 -0.00157 2.02972 R11 2.02903 -0.00062 0.00000 -0.00110 -0.00110 2.02793 R12 2.61064 -0.00455 0.00000 0.00052 0.00052 2.61116 R13 2.03671 -0.00219 0.00000 0.00112 0.00112 2.03783 R14 2.03130 -0.00065 0.00000 -0.00157 -0.00157 2.02972 R15 2.02903 -0.00062 0.00000 -0.00110 -0.00110 2.02793 R16 4.15472 0.00496 0.00000 -0.17035 -0.17035 3.98437 A1 2.11017 -0.00105 0.00000 -0.00928 -0.01109 2.09907 A2 2.08053 -0.00017 0.00000 -0.00788 -0.00764 2.07289 A3 2.01544 0.00041 0.00000 -0.00657 -0.00677 2.00867 A4 2.10013 0.00369 0.00000 -0.01206 -0.01273 2.08740 A5 2.05999 -0.00223 0.00000 -0.00157 -0.00177 2.05821 A6 2.05999 -0.00223 0.00000 -0.00157 -0.00177 2.05821 A7 1.72530 0.00336 0.00000 0.06636 0.06549 1.79079 A8 2.11017 -0.00105 0.00000 -0.00928 -0.01109 2.09907 A9 2.08053 -0.00017 0.00000 -0.00788 -0.00764 2.07289 A10 1.71512 0.00260 0.00000 0.02104 0.02123 1.73634 A11 1.63666 -0.00420 0.00000 -0.03354 -0.03304 1.60362 A12 2.01544 0.00041 0.00000 -0.00657 -0.00677 2.00867 A13 1.72530 0.00336 0.00000 0.06636 0.06549 1.79079 A14 1.63666 -0.00420 0.00000 -0.03354 -0.03304 1.60362 A15 1.71512 0.00260 0.00000 0.02104 0.02123 1.73634 A16 2.08053 -0.00017 0.00000 -0.00788 -0.00764 2.07289 A17 2.11017 -0.00105 0.00000 -0.00928 -0.01109 2.09907 A18 2.01544 0.00041 0.00000 -0.00657 -0.00677 2.00867 A19 2.10013 0.00369 0.00000 -0.01206 -0.01273 2.08740 A20 2.05999 -0.00223 0.00000 -0.00157 -0.00177 2.05821 A21 2.05999 -0.00223 0.00000 -0.00157 -0.00177 2.05821 A22 2.08053 -0.00017 0.00000 -0.00788 -0.00764 2.07289 A23 2.11017 -0.00105 0.00000 -0.00928 -0.01109 2.09907 A24 2.01544 0.00041 0.00000 -0.00657 -0.00677 2.00867 A25 1.72530 0.00336 0.00000 0.06636 0.06549 1.79079 A26 1.71512 0.00260 0.00000 0.02104 0.02123 1.73634 A27 1.63666 -0.00420 0.00000 -0.03354 -0.03304 1.60362 A28 1.72530 0.00336 0.00000 0.06636 0.06549 1.79079 A29 1.63666 -0.00420 0.00000 -0.03354 -0.03304 1.60362 A30 1.71512 0.00260 0.00000 0.02104 0.02123 1.73634 D1 -3.13257 0.00241 0.00000 0.05277 0.05323 -3.07934 D2 -0.37224 -0.00035 0.00000 0.00847 0.00880 -0.36344 D3 0.43912 0.00446 0.00000 0.11720 0.11706 0.55618 D4 -3.08374 0.00169 0.00000 0.07291 0.07263 -3.01111 D5 1.29579 -0.00744 0.00000 -0.11919 -0.11933 1.17646 D6 3.13257 -0.00241 0.00000 -0.05277 -0.05323 3.07934 D7 -0.43912 -0.00446 0.00000 -0.11720 -0.11706 -0.55618 D8 -1.46454 -0.00468 0.00000 -0.07490 -0.07490 -1.53944 D9 0.37224 0.00035 0.00000 -0.00847 -0.00880 0.36344 D10 3.08374 -0.00169 0.00000 -0.07291 -0.07263 3.01111 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10038 0.00053 0.00000 0.00431 0.00511 -2.09527 D13 2.15063 0.00056 0.00000 0.01448 0.01578 2.16641 D14 -2.15063 -0.00056 0.00000 -0.01448 -0.01578 -2.16641 D15 2.03218 -0.00003 0.00000 -0.01018 -0.01067 2.02151 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10038 -0.00053 0.00000 -0.00431 -0.00511 2.09527 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.03218 0.00003 0.00000 0.01018 0.01067 -2.02151 D20 -1.29579 0.00744 0.00000 0.11919 0.11933 -1.17646 D21 1.46454 0.00468 0.00000 0.07490 0.07490 1.53944 D22 0.43912 0.00446 0.00000 0.11720 0.11706 0.55618 D23 -3.08374 0.00169 0.00000 0.07291 0.07263 -3.01111 D24 -3.13257 0.00241 0.00000 0.05277 0.05323 -3.07934 D25 -0.37224 -0.00035 0.00000 0.00847 0.00880 -0.36344 D26 -0.43912 -0.00446 0.00000 -0.11720 -0.11706 -0.55618 D27 3.13257 -0.00241 0.00000 -0.05277 -0.05323 3.07934 D28 3.08374 -0.00169 0.00000 -0.07291 -0.07263 3.01111 D29 0.37224 0.00035 0.00000 -0.00847 -0.00880 0.36344 D30 -1.29579 0.00744 0.00000 0.11919 0.11933 -1.17646 D31 1.46454 0.00468 0.00000 0.07490 0.07490 1.53944 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.10038 -0.00053 0.00000 -0.00431 -0.00511 2.09527 D34 -2.15063 -0.00056 0.00000 -0.01448 -0.01578 -2.16641 D35 2.15063 0.00056 0.00000 0.01448 0.01578 2.16641 D36 -2.03218 0.00003 0.00000 0.01018 0.01067 -2.02151 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10038 0.00053 0.00000 0.00431 0.00511 -2.09527 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.03218 -0.00003 0.00000 -0.01018 -0.01067 2.02151 D41 1.29579 -0.00744 0.00000 -0.11919 -0.11933 1.17646 D42 -1.46454 -0.00468 0.00000 -0.07490 -0.07490 -1.53944 Item Value Threshold Converged? Maximum Force 0.007439 0.000450 NO RMS Force 0.002950 0.000300 NO Maximum Displacement 0.264400 0.001800 NO RMS Displacement 0.059055 0.001200 NO Predicted change in Energy=-5.006866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385190 -1.115837 -2.132094 2 6 0 0.499306 -1.623905 -1.201312 3 6 0 0.383930 -1.015730 0.034038 4 6 0 -0.475083 0.848171 -0.449167 5 6 0 -0.605405 0.773115 -1.822725 6 6 0 0.526177 0.748064 -2.615299 7 1 0 1.442448 -1.544148 -3.114381 8 1 0 -0.340122 -2.196200 -1.562875 9 1 0 -1.510884 0.344138 -2.221443 10 1 0 1.400711 1.276719 -2.284595 11 1 0 0.439336 0.632422 -3.678644 12 1 0 2.288449 -0.649508 -1.785232 13 1 0 -0.340900 -1.365845 0.743726 14 1 0 1.249851 -0.545667 0.461676 15 1 0 0.362114 1.380559 -0.037687 16 1 0 -1.344013 0.810724 0.179463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381766 0.000000 3 C 2.388445 1.381766 0.000000 4 C 3.185936 2.761579 2.108440 0.000000 5 C 2.761579 2.711502 2.761579 1.381766 0.000000 6 C 2.108440 2.761579 3.185936 2.388445 1.381766 7 H 1.073134 2.134412 3.363366 4.062448 3.351385 8 H 2.113739 1.078373 2.113739 3.244496 2.992445 9 H 3.244496 2.992445 3.244496 2.113739 1.078373 10 H 2.397461 3.224849 3.415439 2.659145 2.119303 11 H 2.518505 3.351385 4.062448 3.363366 2.134412 12 H 1.074082 2.119303 2.659145 3.415439 3.224849 13 H 3.363366 2.134412 1.073134 2.518505 3.351385 14 H 2.659145 2.119303 1.074082 2.397461 3.224849 15 H 3.415439 3.224849 2.397461 1.074082 2.119303 16 H 4.062448 3.351385 2.518505 1.073134 2.134412 6 7 8 9 10 6 C 0.000000 7 H 2.518505 0.000000 8 H 3.244496 2.451509 0.000000 9 H 2.113739 3.617338 2.873624 0.000000 10 H 1.074082 2.940676 3.951271 3.057954 0.000000 11 H 1.073134 2.462129 3.617338 2.451509 1.811832 12 H 2.397461 1.811832 3.057954 3.951271 2.178943 13 H 4.062448 4.254070 2.451509 3.617338 4.380306 14 H 3.415439 3.717828 3.057954 3.951271 3.299372 15 H 2.659145 4.380306 3.951271 3.057954 2.477512 16 H 3.363366 4.915200 3.617338 2.451509 3.717828 11 12 13 14 15 11 H 0.000000 12 H 2.940676 0.000000 13 H 4.915200 3.717828 0.000000 14 H 4.380306 2.477512 1.811832 0.000000 15 H 3.717828 3.299372 2.940676 2.178943 0.000000 16 H 4.254070 4.380306 2.462129 2.940676 1.811832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194223 1.054220 0.187579 2 6 0 0.000000 1.355751 -0.438671 3 6 0 1.194223 1.054220 0.187579 4 6 0 1.194223 -1.054220 0.187579 5 6 0 0.000000 -1.355751 -0.438671 6 6 0 -1.194223 -1.054220 0.187579 7 1 0 -2.127035 1.231065 -0.312624 8 1 0 0.000000 1.436812 -1.513993 9 1 0 0.000000 -1.436812 -1.513993 10 1 0 -1.238756 -1.089471 1.260159 11 1 0 -2.127035 -1.231065 -0.312624 12 1 0 -1.238756 1.089471 1.260159 13 1 0 2.127035 1.231065 -0.312624 14 1 0 1.238756 1.089471 1.260159 15 1 0 1.238756 -1.089471 1.260159 16 1 0 2.127035 -1.231065 -0.312624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695493 3.8806187 2.4605085 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6780393275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.600779720 A.U. after 12 cycles Convg = 0.2600D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002542122 -0.001959977 -0.002739978 2 6 0.005695930 0.000944587 0.002589199 3 6 -0.003800935 -0.001834118 -0.000016655 4 6 -0.003857170 -0.001712097 -0.000048288 5 6 0.004001918 0.004620281 0.001636297 6 6 -0.002598357 -0.001837956 -0.002771611 7 1 0.000587617 -0.001234887 0.000109914 8 1 0.003422038 -0.002138771 0.001680626 9 1 0.000431543 0.004350053 -0.000001564 10 1 -0.001054344 0.002249167 -0.001030718 11 1 -0.000517507 0.001163029 -0.000511732 12 1 0.001108289 -0.002443348 0.000185790 13 1 0.000421266 -0.001218255 0.000469798 14 1 0.000774163 -0.002409942 0.000908639 15 1 -0.001388470 0.002282574 -0.000307868 16 1 -0.000683858 0.001179661 -0.000151848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695930 RMS 0.002169888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006953872 RMS 0.001849297 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01422 0.01627 0.02011 0.02684 Eigenvalues --- 0.04081 0.04149 0.05211 0.05453 0.06168 Eigenvalues --- 0.06173 0.06357 0.06556 0.06801 0.07024 Eigenvalues --- 0.07937 0.08185 0.08237 0.08295 0.08570 Eigenvalues --- 0.09660 0.09941 0.14582 0.14616 0.15767 Eigenvalues --- 0.16749 0.18976 0.31903 0.34595 0.34595 Eigenvalues --- 0.34595 0.34598 0.34621 0.34621 0.34621 Eigenvalues --- 0.34672 0.34847 0.38164 0.39408 0.40087 Eigenvalues --- 0.41890 0.509911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21788 0.21788 0.21509 0.21509 0.21509 D36 D16 D37 D17 D33 1 0.21509 0.21230 0.21230 0.20999 0.20999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06023 -0.00326 0.00000 0.00586 2 R2 0.00433 0.00000 0.00000 0.01422 3 R3 0.00346 0.00000 0.00415 0.01627 4 R4 -0.06023 0.00326 0.00000 0.02011 5 R5 0.00000 0.00000 -0.00152 0.02684 6 R6 0.57899 0.00000 0.00000 0.04081 7 R7 -0.00433 0.00000 0.00000 0.04149 8 R8 -0.00346 0.00000 0.00000 0.05211 9 R9 -0.06023 -0.00326 0.00000 0.05453 10 R10 -0.00346 0.00000 -0.00113 0.06168 11 R11 -0.00433 0.00000 0.00000 0.06173 12 R12 0.06023 0.00326 0.00000 0.06357 13 R13 0.00000 0.00000 0.00000 0.06556 14 R14 0.00346 0.00000 0.00000 0.06801 15 R15 0.00433 0.00000 -0.00313 0.07024 16 R16 -0.57899 0.00000 0.00000 0.07937 17 A1 -0.04201 0.01144 0.00000 0.08185 18 A2 -0.01839 -0.00964 0.00000 0.08237 19 A3 -0.01750 0.00125 0.00199 0.08295 20 A4 0.00000 0.00000 0.00000 0.08570 21 A5 -0.01079 -0.00514 0.00000 0.09660 22 A6 0.01079 0.00514 0.00223 0.09941 23 A7 -0.10845 0.00968 0.00000 0.14582 24 A8 0.04201 -0.01144 0.00000 0.14616 25 A9 0.01839 0.00964 0.00000 0.15767 26 A10 -0.04254 0.01013 -0.00141 0.16749 27 A11 -0.00987 -0.01344 0.00000 0.18976 28 A12 0.01750 -0.00125 0.00749 0.31903 29 A13 -0.10845 -0.00968 0.00000 0.34595 30 A14 -0.00987 0.01344 0.00000 0.34595 31 A15 -0.04254 -0.01013 0.00000 0.34595 32 A16 0.01839 -0.00964 -0.00038 0.34598 33 A17 0.04201 0.01144 0.00000 0.34621 34 A18 0.01750 0.00125 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01079 -0.00514 0.00043 0.34672 37 A21 -0.01079 0.00514 0.00000 0.34847 38 A22 -0.01839 0.00964 0.00000 0.38164 39 A23 -0.04201 -0.01144 -0.01054 0.39408 40 A24 -0.01750 -0.00125 0.00000 0.40087 41 A25 0.10845 -0.00968 0.00000 0.41890 42 A26 0.04254 -0.01013 -0.00959 0.50991 43 A27 0.00987 0.01344 0.000001000.00000 44 A28 0.10845 0.00968 0.000001000.00000 45 A29 0.00987 -0.01344 0.000001000.00000 46 A30 0.04254 0.01013 0.000001000.00000 47 D1 -0.16785 -0.08403 0.000001000.00000 48 D2 -0.16525 -0.08279 0.000001000.00000 49 D3 0.01188 -0.09114 0.000001000.00000 50 D4 0.01447 -0.08991 0.000001000.00000 51 D5 -0.05827 -0.09827 0.000001000.00000 52 D6 -0.16785 -0.08403 0.000001000.00000 53 D7 0.01188 -0.09114 0.000001000.00000 54 D8 -0.05568 -0.09704 0.000001000.00000 55 D9 -0.16525 -0.08279 0.000001000.00000 56 D10 0.01447 -0.08991 0.000001000.00000 57 D11 0.00000 0.20209 0.000001000.00000 58 D12 0.00179 0.20999 0.000001000.00000 59 D13 -0.00909 0.20719 0.000001000.00000 60 D14 0.00909 0.20719 0.000001000.00000 61 D15 0.01088 0.21509 0.000001000.00000 62 D16 0.00000 0.21230 0.000001000.00000 63 D17 -0.00179 0.20999 0.000001000.00000 64 D18 0.00000 0.21788 0.000001000.00000 65 D19 -0.01088 0.21509 0.000001000.00000 66 D20 0.05827 -0.09827 0.000001000.00000 67 D21 0.05568 -0.09704 0.000001000.00000 68 D22 -0.01188 -0.09114 0.000001000.00000 69 D23 -0.01447 -0.08991 0.000001000.00000 70 D24 0.16785 -0.08403 0.000001000.00000 71 D25 0.16525 -0.08279 0.000001000.00000 72 D26 -0.01188 -0.09114 0.000001000.00000 73 D27 0.16785 -0.08403 0.000001000.00000 74 D28 -0.01447 -0.08991 0.000001000.00000 75 D29 0.16525 -0.08279 0.000001000.00000 76 D30 -0.05827 -0.09827 0.000001000.00000 77 D31 -0.05568 -0.09704 0.000001000.00000 78 D32 0.00000 0.20209 0.000001000.00000 79 D33 0.00179 0.20999 0.000001000.00000 80 D34 -0.00909 0.20719 0.000001000.00000 81 D35 0.00909 0.20719 0.000001000.00000 82 D36 0.01088 0.21509 0.000001000.00000 83 D37 0.00000 0.21230 0.000001000.00000 84 D38 -0.00179 0.20999 0.000001000.00000 85 D39 0.00000 0.21788 0.000001000.00000 86 D40 -0.01088 0.21509 0.000001000.00000 87 D41 0.05827 -0.09827 0.000001000.00000 88 D42 0.05568 -0.09704 0.000001000.00000 RFO step: Lambda0=5.864976576D-03 Lambda=-1.92548155D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02191157 RMS(Int)= 0.00043329 Iteration 2 RMS(Cart)= 0.00046372 RMS(Int)= 0.00022413 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022413 ClnCor: largest displacement from symmetrization is 2.19D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 0.00055 0.00000 0.00735 0.00748 2.61864 R2 2.02793 0.00042 0.00000 0.00159 0.00159 2.02952 R3 2.02972 -0.00007 0.00000 -0.00011 -0.00104 2.02868 R4 2.61116 0.00055 0.00000 0.00737 0.00748 2.61864 R5 2.03783 -0.00209 0.00000 -0.00049 -0.00049 2.03734 R6 3.98437 0.00695 0.00000 -0.03369 -0.03383 3.95055 R7 2.02793 0.00042 0.00000 0.00159 0.00159 2.02952 R8 2.02972 -0.00007 0.00000 -0.00011 -0.00104 2.02868 R9 2.61116 0.00055 0.00000 0.00735 0.00748 2.61864 R10 2.02972 -0.00007 0.00000 -0.00011 -0.00104 2.02868 R11 2.02793 0.00042 0.00000 0.00159 0.00159 2.02952 R12 2.61116 0.00055 0.00000 0.00737 0.00748 2.61864 R13 2.03783 -0.00209 0.00000 -0.00049 -0.00049 2.03734 R14 2.02972 -0.00007 0.00000 -0.00011 -0.00104 2.02868 R15 2.02793 0.00042 0.00000 0.00159 0.00159 2.02952 R16 3.98437 0.00695 0.00000 -0.03369 -0.03383 3.95055 A1 2.09907 -0.00050 0.00000 -0.00739 -0.00781 2.09126 A2 2.07289 -0.00039 0.00000 -0.00751 -0.00745 2.06544 A3 2.00867 -0.00020 0.00000 -0.01072 -0.01215 1.99652 A4 2.08740 0.00517 0.00000 0.00943 0.00890 2.09630 A5 2.05821 -0.00254 0.00000 -0.00299 -0.00274 2.05547 A6 2.05821 -0.00254 0.00000 -0.00296 -0.00274 2.05547 A7 1.79079 0.00007 0.00000 0.01563 0.01535 1.80614 A8 2.09907 -0.00050 0.00000 -0.00745 -0.00781 2.09126 A9 2.07289 -0.00039 0.00000 -0.00746 -0.00745 2.06544 A10 1.73634 0.00218 0.00000 0.01808 0.01839 1.75474 A11 1.60362 0.00004 0.00000 0.02000 0.02044 1.62407 A12 2.00867 -0.00020 0.00000 -0.01073 -0.01215 1.99652 A13 1.79079 0.00007 0.00000 0.01558 0.01535 1.80614 A14 1.60362 0.00004 0.00000 0.02007 0.02044 1.62407 A15 1.73634 0.00218 0.00000 0.01802 0.01839 1.75474 A16 2.07289 -0.00039 0.00000 -0.00751 -0.00745 2.06544 A17 2.09907 -0.00050 0.00000 -0.00739 -0.00781 2.09126 A18 2.00867 -0.00020 0.00000 -0.01072 -0.01215 1.99652 A19 2.08740 0.00517 0.00000 0.00943 0.00890 2.09630 A20 2.05821 -0.00254 0.00000 -0.00299 -0.00274 2.05547 A21 2.05821 -0.00254 0.00000 -0.00296 -0.00274 2.05547 A22 2.07289 -0.00039 0.00000 -0.00746 -0.00745 2.06544 A23 2.09907 -0.00050 0.00000 -0.00745 -0.00781 2.09126 A24 2.00867 -0.00020 0.00000 -0.01073 -0.01215 1.99652 A25 1.79079 0.00007 0.00000 0.01558 0.01535 1.80614 A26 1.73634 0.00218 0.00000 0.01802 0.01839 1.75474 A27 1.60362 0.00004 0.00000 0.02007 0.02044 1.62407 A28 1.79079 0.00007 0.00000 0.01563 0.01535 1.80614 A29 1.60362 0.00004 0.00000 0.02000 0.02044 1.62407 A30 1.73634 0.00218 0.00000 0.01808 0.01839 1.75474 D1 -3.07934 0.00009 0.00000 0.00484 0.00495 -3.07439 D2 -0.36344 -0.00034 0.00000 0.01290 0.01303 -0.35042 D3 0.55618 0.00259 0.00000 0.06536 0.06585 0.62203 D4 -3.01111 0.00216 0.00000 0.07341 0.07393 -2.93719 D5 1.17646 -0.00262 0.00000 -0.03527 -0.03496 1.14150 D6 3.07934 -0.00009 0.00000 -0.00530 -0.00495 3.07439 D7 -0.55618 -0.00259 0.00000 -0.06585 -0.06585 -0.62203 D8 -1.53944 -0.00219 0.00000 -0.04331 -0.04303 -1.58247 D9 0.36344 0.00034 0.00000 -0.01335 -0.01303 0.35042 D10 3.01111 -0.00216 0.00000 -0.07390 -0.07393 2.93719 D11 0.00000 0.00000 0.00000 0.00055 0.00000 0.00000 D12 -2.09527 0.00038 0.00000 0.00017 -0.00103 -2.09630 D13 2.16641 0.00032 0.00000 0.00496 0.00454 2.17094 D14 -2.16641 -0.00032 0.00000 -0.00383 -0.00454 -2.17094 D15 2.02151 0.00006 0.00000 -0.00421 -0.00557 2.01594 D16 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D17 2.09527 -0.00038 0.00000 0.00097 0.00103 2.09630 D18 0.00000 0.00000 0.00000 0.00059 0.00000 0.00000 D19 -2.02151 -0.00006 0.00000 0.00537 0.00557 -2.01594 D20 -1.17646 0.00262 0.00000 0.03474 0.03496 -1.14150 D21 1.53944 0.00219 0.00000 0.04279 0.04303 1.58247 D22 0.55618 0.00259 0.00000 0.06536 0.06585 0.62203 D23 -3.01111 0.00216 0.00000 0.07341 0.07393 -2.93719 D24 -3.07934 0.00009 0.00000 0.00484 0.00495 -3.07439 D25 -0.36344 -0.00034 0.00000 0.01290 0.01303 -0.35042 D26 -0.55618 -0.00259 0.00000 -0.06585 -0.06585 -0.62203 D27 3.07934 -0.00009 0.00000 -0.00530 -0.00495 3.07439 D28 3.01111 -0.00216 0.00000 -0.07390 -0.07393 2.93719 D29 0.36344 0.00034 0.00000 -0.01335 -0.01303 0.35042 D30 -1.17646 0.00262 0.00000 0.03474 0.03496 -1.14150 D31 1.53944 0.00219 0.00000 0.04279 0.04303 1.58247 D32 0.00000 0.00000 0.00000 0.00055 0.00000 0.00000 D33 2.09527 -0.00038 0.00000 0.00097 0.00103 2.09630 D34 -2.16641 -0.00032 0.00000 -0.00383 -0.00454 -2.17094 D35 2.16641 0.00032 0.00000 0.00496 0.00454 2.17094 D36 -2.02151 -0.00006 0.00000 0.00537 0.00557 -2.01594 D37 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D38 -2.09527 0.00038 0.00000 0.00017 -0.00103 -2.09630 D39 0.00000 0.00000 0.00000 0.00059 0.00000 0.00000 D40 2.02151 0.00006 0.00000 -0.00421 -0.00557 2.01594 D41 1.17646 -0.00262 0.00000 -0.03527 -0.03496 1.14150 D42 -1.53944 -0.00219 0.00000 -0.04331 -0.04303 -1.58247 Item Value Threshold Converged? Maximum Force 0.006954 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.114644 0.001800 NO RMS Displacement 0.021982 0.001200 NO Predicted change in Energy=-1.014391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382490 -1.109221 -2.140826 2 6 0 0.514548 -1.629280 -1.194018 3 6 0 0.375772 -1.008568 0.037114 4 6 0 -0.475949 0.839509 -0.441989 5 6 0 -0.600457 0.790076 -1.821222 6 6 0 0.530769 0.738856 -2.619929 7 1 0 1.440702 -1.557193 -3.115176 8 1 0 -0.301855 -2.240784 -1.543126 9 1 0 -1.521124 0.404806 -2.228980 10 1 0 1.400394 1.285297 -2.307478 11 1 0 0.428921 0.638186 -3.684315 12 1 0 2.298689 -0.663839 -1.802176 13 1 0 -0.343096 -1.378845 0.743902 14 1 0 1.243105 -0.558299 0.481481 15 1 0 0.344810 1.390837 -0.023821 16 1 0 -1.354877 0.816534 0.174763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385723 0.000000 3 C 2.401465 1.385723 0.000000 4 C 3.183927 2.764336 2.090539 0.000000 5 C 2.764336 2.736769 2.764336 1.385723 0.000000 6 C 2.090539 2.764336 3.183927 2.401465 1.385723 7 H 1.073976 2.133965 3.372239 4.069847 3.369023 8 H 2.115348 1.078113 2.115348 3.275823 3.058204 9 H 3.275823 3.058204 3.275823 2.115348 1.078113 10 H 2.400377 3.243343 3.436390 2.683177 2.117804 11 H 2.518945 3.369023 4.069847 3.372239 2.133965 12 H 1.073532 2.117804 2.683177 3.436390 3.243343 13 H 3.372239 2.133965 1.073976 2.518945 3.369023 14 H 2.683177 2.117804 1.073532 2.400377 3.243343 15 H 3.436390 3.243343 2.400377 1.073532 2.117804 16 H 4.069847 3.369023 2.518945 1.073976 2.133965 6 7 8 9 10 6 C 0.000000 7 H 2.518945 0.000000 8 H 3.275823 2.444410 0.000000 9 H 2.115348 3.661583 2.992684 0.000000 10 H 1.073532 2.955292 3.989378 3.052326 0.000000 11 H 1.073976 2.483407 3.661583 2.444410 1.805046 12 H 2.400377 1.805046 3.052326 3.989378 2.204857 13 H 4.069847 4.255141 2.444410 3.661583 4.410026 14 H 3.436390 3.738018 3.052326 3.989378 3.346921 15 H 2.683177 4.410026 3.989378 3.052326 2.518032 16 H 3.372239 4.926818 3.661583 2.444410 3.738018 11 12 13 14 15 11 H 0.000000 12 H 2.955292 0.000000 13 H 4.926818 3.738018 0.000000 14 H 4.410026 2.518032 1.805046 0.000000 15 H 3.738018 3.346921 2.955292 2.204857 0.000000 16 H 4.255141 4.410026 2.483407 2.955292 1.805046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200733 1.045270 0.183586 2 6 0 0.000000 1.368384 -0.428025 3 6 0 1.200733 1.045270 0.183586 4 6 0 1.200733 -1.045270 0.183586 5 6 0 0.000000 -1.368384 -0.428025 6 6 0 -1.200733 -1.045270 0.183586 7 1 0 -2.127571 1.241703 -0.322191 8 1 0 0.000000 1.496342 -1.498517 9 1 0 0.000000 -1.496342 -1.498517 10 1 0 -1.259016 -1.102429 1.254009 11 1 0 -2.127571 -1.241703 -0.322191 12 1 0 -1.259016 1.102429 1.254009 13 1 0 2.127571 1.241703 -0.322191 14 1 0 1.259016 1.102429 1.254009 15 1 0 1.259016 -1.102429 1.254009 16 1 0 2.127571 -1.241703 -0.322191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474400 3.8784549 2.4431650 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2467187845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.601944969 A.U. after 10 cycles Convg = 0.2239D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001709697 -0.004925043 0.000511698 2 6 0.003629971 0.001676415 0.001600421 3 6 -0.000892769 -0.005006721 -0.001255649 4 6 -0.003968391 0.001666814 -0.002985725 5 6 0.003333610 0.002319463 0.001433714 6 6 -0.004785320 0.001748492 -0.001218378 7 1 -0.000218801 -0.000724916 0.000117275 8 1 0.001939713 -0.000255606 0.000908414 9 1 0.000942016 0.001909214 0.000347197 10 1 0.000849023 0.000300272 0.000312472 11 1 -0.000690241 0.000298023 -0.000147916 12 1 0.000725111 0.000569139 0.000242770 13 1 -0.000078199 -0.000738973 -0.000186905 14 1 0.000674851 0.000574164 0.000351502 15 1 0.000798763 0.000305298 0.000421204 16 1 -0.000549639 0.000283965 -0.000452095 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006721 RMS 0.001837966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004995107 RMS 0.001242392 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01388 0.01754 0.01996 0.02709 Eigenvalues --- 0.04040 0.04197 0.05307 0.05442 0.05988 Eigenvalues --- 0.06154 0.06445 0.06633 0.06864 0.07101 Eigenvalues --- 0.07904 0.08180 0.08230 0.08320 0.08562 Eigenvalues --- 0.09842 0.10084 0.14651 0.14689 0.15982 Eigenvalues --- 0.16772 0.19136 0.31583 0.34595 0.34595 Eigenvalues --- 0.34595 0.34611 0.34621 0.34621 0.34621 Eigenvalues --- 0.34672 0.34847 0.38159 0.39034 0.40148 Eigenvalues --- 0.41844 0.503851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21750 0.21750 0.21459 0.21459 0.21459 D19 D37 D16 D33 D17 1 0.21459 0.21167 0.21167 0.21006 0.21006 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05995 -0.00315 0.00000 0.00586 2 R2 0.00433 0.00000 0.00000 0.01388 3 R3 0.00346 0.00000 0.00144 0.01754 4 R4 -0.05995 0.00315 0.00000 0.01996 5 R5 0.00000 0.00000 -0.00035 0.02709 6 R6 0.58015 0.00000 0.00000 0.04040 7 R7 -0.00433 0.00000 0.00000 0.04197 8 R8 -0.00346 0.00000 0.00000 0.05307 9 R9 -0.05995 -0.00315 0.00000 0.05442 10 R10 -0.00346 0.00000 -0.00046 0.05988 11 R11 -0.00433 0.00000 0.00000 0.06154 12 R12 0.05995 0.00315 0.00000 0.06445 13 R13 0.00000 0.00000 0.00000 0.06633 14 R14 0.00346 0.00000 0.00000 0.06864 15 R15 0.00433 0.00000 0.00007 0.07101 16 R16 -0.58015 0.00000 0.00000 0.07904 17 A1 -0.04582 0.01113 0.00000 0.08180 18 A2 -0.02195 -0.00921 0.00000 0.08230 19 A3 -0.02011 0.00127 -0.00009 0.08320 20 A4 0.00000 0.00000 0.00000 0.08562 21 A5 -0.01031 -0.00502 0.00000 0.09842 22 A6 0.01031 0.00502 0.00024 0.10084 23 A7 -0.10842 0.00925 0.00000 0.14651 24 A8 0.04582 -0.01113 0.00000 0.14689 25 A9 0.02195 0.00921 0.00000 0.15982 26 A10 -0.04398 0.00982 -0.00252 0.16772 27 A11 -0.00961 -0.01320 0.00000 0.19136 28 A12 0.02011 -0.00127 0.00379 0.31583 29 A13 -0.10842 -0.00925 0.00000 0.34595 30 A14 -0.00961 0.01320 0.00000 0.34595 31 A15 -0.04398 -0.00982 0.00000 0.34595 32 A16 0.02195 -0.00921 0.00167 0.34611 33 A17 0.04582 0.01113 0.00000 0.34621 34 A18 0.02011 0.00127 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01031 -0.00502 0.00095 0.34672 37 A21 -0.01031 0.00502 0.00000 0.34847 38 A22 -0.02195 0.00921 0.00000 0.38159 39 A23 -0.04582 -0.01113 -0.00413 0.39034 40 A24 -0.02011 -0.00127 0.00000 0.40148 41 A25 0.10842 -0.00925 0.00000 0.41844 42 A26 0.04398 -0.00982 -0.00958 0.50385 43 A27 0.00961 0.01320 0.000001000.00000 44 A28 0.10842 0.00925 0.000001000.00000 45 A29 0.00961 -0.01320 0.000001000.00000 46 A30 0.04398 0.00982 0.000001000.00000 47 D1 -0.16620 -0.08479 0.000001000.00000 48 D2 -0.16379 -0.08362 0.000001000.00000 49 D3 0.01161 -0.09132 0.000001000.00000 50 D4 0.01402 -0.09015 0.000001000.00000 51 D5 -0.05679 -0.09827 0.000001000.00000 52 D6 -0.16620 -0.08479 0.000001000.00000 53 D7 0.01161 -0.09132 0.000001000.00000 54 D8 -0.05438 -0.09710 0.000001000.00000 55 D9 -0.16379 -0.08362 0.000001000.00000 56 D10 0.01402 -0.09015 0.000001000.00000 57 D11 0.00000 0.20262 0.000001000.00000 58 D12 0.00172 0.21006 0.000001000.00000 59 D13 -0.01022 0.20715 0.000001000.00000 60 D14 0.01022 0.20715 0.000001000.00000 61 D15 0.01194 0.21459 0.000001000.00000 62 D16 0.00000 0.21167 0.000001000.00000 63 D17 -0.00172 0.21006 0.000001000.00000 64 D18 0.00000 0.21750 0.000001000.00000 65 D19 -0.01194 0.21459 0.000001000.00000 66 D20 0.05679 -0.09827 0.000001000.00000 67 D21 0.05438 -0.09710 0.000001000.00000 68 D22 -0.01161 -0.09132 0.000001000.00000 69 D23 -0.01402 -0.09015 0.000001000.00000 70 D24 0.16620 -0.08479 0.000001000.00000 71 D25 0.16379 -0.08362 0.000001000.00000 72 D26 -0.01161 -0.09132 0.000001000.00000 73 D27 0.16620 -0.08479 0.000001000.00000 74 D28 -0.01402 -0.09015 0.000001000.00000 75 D29 0.16379 -0.08362 0.000001000.00000 76 D30 -0.05679 -0.09827 0.000001000.00000 77 D31 -0.05438 -0.09710 0.000001000.00000 78 D32 0.00000 0.20262 0.000001000.00000 79 D33 0.00172 0.21006 0.000001000.00000 80 D34 -0.01022 0.20715 0.000001000.00000 81 D35 0.01022 0.20715 0.000001000.00000 82 D36 0.01194 0.21459 0.000001000.00000 83 D37 0.00000 0.21167 0.000001000.00000 84 D38 -0.00172 0.21006 0.000001000.00000 85 D39 0.00000 0.21750 0.000001000.00000 86 D40 -0.01194 0.21459 0.000001000.00000 87 D41 0.05679 -0.09827 0.000001000.00000 88 D42 0.05438 -0.09710 0.000001000.00000 RFO step: Lambda0=5.859732564D-03 Lambda=-4.44192668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01160246 RMS(Int)= 0.00009071 Iteration 2 RMS(Cart)= 0.00010455 RMS(Int)= 0.00002614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002614 ClnCor: largest displacement from symmetrization is 2.31D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61864 -0.00209 0.00000 -0.00211 -0.00224 2.61640 R2 2.02952 0.00018 0.00000 0.00085 0.00085 2.03037 R3 2.02868 0.00093 0.00000 0.00334 0.00432 2.03300 R4 2.61864 -0.00209 0.00000 -0.00212 -0.00224 2.61640 R5 2.03734 -0.00162 0.00000 -0.00170 -0.00170 2.03564 R6 3.95055 0.00500 0.00000 -0.00047 -0.00033 3.95022 R7 2.02952 0.00018 0.00000 0.00085 0.00085 2.03037 R8 2.02868 0.00093 0.00000 0.00334 0.00432 2.03300 R9 2.61864 -0.00209 0.00000 -0.00211 -0.00224 2.61640 R10 2.02868 0.00093 0.00000 0.00334 0.00432 2.03300 R11 2.02952 0.00018 0.00000 0.00085 0.00085 2.03037 R12 2.61864 -0.00209 0.00000 -0.00212 -0.00224 2.61640 R13 2.03734 -0.00162 0.00000 -0.00170 -0.00170 2.03564 R14 2.02868 0.00093 0.00000 0.00334 0.00432 2.03300 R15 2.02952 0.00018 0.00000 0.00085 0.00085 2.03037 R16 3.95055 0.00500 0.00000 -0.00047 -0.00033 3.95022 A1 2.09126 -0.00058 0.00000 -0.00595 -0.00602 2.08524 A2 2.06544 0.00019 0.00000 0.00056 -0.00002 2.06541 A3 1.99652 0.00021 0.00000 -0.00100 -0.00014 1.99639 A4 2.09630 0.00256 0.00000 0.00331 0.00364 2.09994 A5 2.05547 -0.00131 0.00000 -0.00093 -0.00112 2.05435 A6 2.05547 -0.00131 0.00000 -0.00095 -0.00112 2.05435 A7 1.80614 0.00027 0.00000 0.00763 0.00758 1.81372 A8 2.09126 -0.00058 0.00000 -0.00589 -0.00602 2.08524 A9 2.06544 0.00019 0.00000 0.00050 -0.00002 2.06541 A10 1.75474 0.00128 0.00000 0.00683 0.00676 1.76150 A11 1.62407 -0.00123 0.00000 -0.00259 -0.00292 1.62115 A12 1.99652 0.00021 0.00000 -0.00100 -0.00014 1.99639 A13 1.80614 0.00027 0.00000 0.00769 0.00758 1.81372 A14 1.62407 -0.00123 0.00000 -0.00267 -0.00292 1.62115 A15 1.75474 0.00128 0.00000 0.00689 0.00676 1.76150 A16 2.06544 0.00019 0.00000 0.00056 -0.00002 2.06541 A17 2.09126 -0.00058 0.00000 -0.00595 -0.00602 2.08524 A18 1.99652 0.00021 0.00000 -0.00100 -0.00014 1.99639 A19 2.09630 0.00256 0.00000 0.00331 0.00364 2.09994 A20 2.05547 -0.00131 0.00000 -0.00093 -0.00112 2.05435 A21 2.05547 -0.00131 0.00000 -0.00095 -0.00112 2.05435 A22 2.06544 0.00019 0.00000 0.00050 -0.00002 2.06541 A23 2.09126 -0.00058 0.00000 -0.00589 -0.00602 2.08524 A24 1.99652 0.00021 0.00000 -0.00100 -0.00014 1.99639 A25 1.80614 0.00027 0.00000 0.00769 0.00758 1.81372 A26 1.75474 0.00128 0.00000 0.00689 0.00676 1.76150 A27 1.62407 -0.00123 0.00000 -0.00267 -0.00292 1.62115 A28 1.80614 0.00027 0.00000 0.00763 0.00758 1.81372 A29 1.62407 -0.00123 0.00000 -0.00259 -0.00292 1.62115 A30 1.75474 0.00128 0.00000 0.00683 0.00676 1.76150 D1 -3.07439 0.00039 0.00000 0.00633 0.00653 -3.06786 D2 -0.35042 -0.00007 0.00000 0.00981 0.00989 -0.34053 D3 0.62203 0.00066 0.00000 0.01911 0.01844 0.64047 D4 -2.93719 0.00019 0.00000 0.02260 0.02180 -2.91538 D5 1.14150 -0.00189 0.00000 -0.01694 -0.01740 1.12410 D6 3.07439 -0.00039 0.00000 -0.00584 -0.00653 3.06786 D7 -0.62203 -0.00066 0.00000 -0.01859 -0.01844 -0.64047 D8 -1.58247 -0.00143 0.00000 -0.02043 -0.02076 -1.60323 D9 0.35042 0.00007 0.00000 -0.00934 -0.00989 0.34053 D10 2.93719 -0.00019 0.00000 -0.02208 -0.02180 2.91538 D11 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 D12 -2.09630 0.00012 0.00000 -0.00188 -0.00059 -2.09689 D13 2.17094 0.00000 0.00000 -0.00125 -0.00077 2.17018 D14 -2.17094 0.00000 0.00000 0.00007 0.00077 -2.17018 D15 2.01594 0.00012 0.00000 -0.00123 0.00018 2.01611 D16 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 D17 2.09630 -0.00012 0.00000 0.00068 0.00059 2.09689 D18 0.00000 0.00000 0.00000 -0.00062 0.00000 0.00000 D19 -2.01594 -0.00012 0.00000 0.00001 -0.00018 -2.01611 D20 -1.14150 0.00189 0.00000 0.01750 0.01740 -1.12410 D21 1.58247 0.00143 0.00000 0.02099 0.02076 1.60323 D22 0.62203 0.00066 0.00000 0.01911 0.01844 0.64047 D23 -2.93719 0.00019 0.00000 0.02260 0.02180 -2.91538 D24 -3.07439 0.00039 0.00000 0.00633 0.00653 -3.06786 D25 -0.35042 -0.00007 0.00000 0.00981 0.00989 -0.34053 D26 -0.62203 -0.00066 0.00000 -0.01859 -0.01844 -0.64047 D27 3.07439 -0.00039 0.00000 -0.00584 -0.00653 3.06786 D28 2.93719 -0.00019 0.00000 -0.02208 -0.02180 2.91538 D29 0.35042 0.00007 0.00000 -0.00934 -0.00989 0.34053 D30 -1.14150 0.00189 0.00000 0.01750 0.01740 -1.12410 D31 1.58247 0.00143 0.00000 0.02099 0.02076 1.60323 D32 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 D33 2.09630 -0.00012 0.00000 0.00068 0.00059 2.09689 D34 -2.17094 0.00000 0.00000 0.00007 0.00077 -2.17018 D35 2.17094 0.00000 0.00000 -0.00125 -0.00077 2.17018 D36 -2.01594 -0.00012 0.00000 0.00001 -0.00018 -2.01611 D37 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 D38 -2.09630 0.00012 0.00000 -0.00188 -0.00059 -2.09689 D39 0.00000 0.00000 0.00000 -0.00062 0.00000 0.00000 D40 2.01594 0.00012 0.00000 -0.00123 0.00018 2.01611 D41 1.14150 -0.00189 0.00000 -0.01694 -0.01740 1.12410 D42 -1.58247 -0.00143 0.00000 -0.02043 -0.02076 -1.60323 Item Value Threshold Converged? Maximum Force 0.004995 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.063286 0.001800 NO RMS Displacement 0.011636 0.001200 NO Predicted change in Energy=-2.227948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381033 -1.110025 -2.141715 2 6 0 0.523942 -1.634881 -1.189417 3 6 0 0.374122 -1.009352 0.036641 4 6 0 -0.477527 0.838571 -0.442422 5 6 0 -0.599075 0.801860 -1.821128 6 6 0 0.529383 0.737898 -2.620778 7 1 0 1.435957 -1.566796 -3.112662 8 1 0 -0.280164 -2.264512 -1.532004 9 1 0 -1.525802 0.438295 -2.232691 10 1 0 1.404794 1.282339 -2.313172 11 1 0 0.418364 0.641194 -3.685070 12 1 0 2.300561 -0.661311 -1.809292 13 1 0 -0.344598 -1.388773 0.739403 14 1 0 1.238996 -0.555174 0.487302 15 1 0 0.343229 1.388476 -0.016578 16 1 0 -1.362192 0.819217 0.166994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384540 0.000000 3 C 2.401924 1.384540 0.000000 4 C 3.184158 2.771084 2.090365 0.000000 5 C 2.771084 2.756435 2.771084 1.384540 0.000000 6 C 2.090365 2.771084 3.184158 2.401924 1.384540 7 H 1.074428 2.129619 3.369918 4.071534 3.379342 8 H 2.112856 1.077212 2.112856 3.294732 3.096439 9 H 3.294732 3.096439 3.294732 2.112856 1.077212 10 H 2.398617 3.247907 3.440312 2.690681 2.118598 11 H 2.524964 3.379342 4.071534 3.369918 2.129619 12 H 1.075816 2.118598 2.690681 3.440312 3.247907 13 H 3.369918 2.129619 1.074428 2.524964 3.379342 14 H 2.690681 2.118598 1.075816 2.398617 3.247907 15 H 3.440312 3.247907 2.398617 1.075816 2.118598 16 H 4.071534 3.379342 2.524964 1.074428 2.129619 6 7 8 9 10 6 C 0.000000 7 H 2.524964 0.000000 8 H 3.294732 2.435233 0.000000 9 H 2.112856 3.683308 3.057408 0.000000 10 H 1.075816 2.959345 4.003680 3.050783 0.000000 11 H 1.074428 2.497673 3.683308 2.435233 1.807267 12 H 2.398617 1.807267 3.050783 4.003680 2.198651 13 H 4.071534 4.247408 2.435233 3.683308 4.417400 14 H 3.440312 3.744585 3.050783 4.003680 3.353595 15 H 2.690681 4.417400 4.003680 3.050783 2.532298 16 H 3.369918 4.927357 3.683308 2.435233 3.744585 11 12 13 14 15 11 H 0.000000 12 H 2.959345 0.000000 13 H 4.927357 3.744585 0.000000 14 H 4.417400 2.532298 1.807267 0.000000 15 H 3.744585 3.353595 2.959345 2.198651 0.000000 16 H 4.247408 4.417400 2.497673 2.959345 1.807267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200962 1.045183 0.181134 2 6 0 0.000000 1.378218 -0.421966 3 6 0 1.200962 1.045183 0.181134 4 6 0 1.200962 -1.045183 0.181134 5 6 0 0.000000 -1.378218 -0.421966 6 6 0 -1.200962 -1.045183 0.181134 7 1 0 -2.123704 1.248836 -0.330205 8 1 0 0.000000 1.528704 -1.488614 9 1 0 0.000000 -1.528704 -1.488614 10 1 0 -1.266149 -1.099326 1.253607 11 1 0 -2.123704 -1.248836 -0.330205 12 1 0 -1.266149 1.099326 1.253607 13 1 0 2.123704 1.248836 -0.330205 14 1 0 1.266149 1.099326 1.253607 15 1 0 1.266149 -1.099326 1.253607 16 1 0 2.123704 -1.248836 -0.330205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546581 3.8585574 2.4324216 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0639161331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602260873 A.U. after 9 cycles Convg = 0.4760D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001159685 -0.004313093 0.000011975 2 6 0.001685510 0.002238460 0.000675650 3 6 0.000609625 -0.004258097 0.001201978 4 6 -0.002884442 0.003323384 -0.000763477 5 6 0.002612214 0.000227682 0.001196932 6 6 -0.002334382 0.003268388 -0.001953480 7 1 0.000101942 -0.000182101 0.000120563 8 1 0.001004968 -0.000122506 0.000470192 9 1 0.000495294 0.000983394 0.000183494 10 1 -0.000378902 -0.000871392 -0.000144485 11 1 -0.000085587 0.000224802 0.000015075 12 1 -0.000853823 0.000159098 -0.000411634 13 1 0.000151387 -0.000187045 0.000013594 14 1 -0.000861134 0.000159829 -0.000395817 15 1 -0.000386213 -0.000870661 -0.000128668 16 1 -0.000036142 0.000219859 -0.000091893 ------------------------------------------------------------------- Cartesian Forces: Max 0.004313093 RMS 0.001463635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003679477 RMS 0.000862177 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01374 0.01492 0.01991 0.03584 Eigenvalues --- 0.04023 0.04195 0.05314 0.05439 0.05982 Eigenvalues --- 0.06153 0.06457 0.06674 0.06869 0.07098 Eigenvalues --- 0.07886 0.08201 0.08258 0.08434 0.08604 Eigenvalues --- 0.09910 0.10111 0.14680 0.14717 0.16083 Eigenvalues --- 0.16609 0.19216 0.30468 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34654 Eigenvalues --- 0.34798 0.34847 0.38092 0.38198 0.40184 Eigenvalues --- 0.41821 0.485691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21748 0.21748 0.21452 0.21452 0.21452 D36 D16 D37 D33 D17 1 0.21452 0.21157 0.21157 0.21034 0.21034 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05984 -0.00308 0.00000 0.00583 2 R2 0.00433 0.00000 0.00000 0.01374 3 R3 0.00346 0.00000 -0.00188 0.01492 4 R4 -0.05984 0.00308 0.00000 0.01991 5 R5 0.00000 0.00000 0.00062 0.03584 6 R6 0.58064 0.00000 0.00000 0.04023 7 R7 -0.00433 0.00000 0.00000 0.04195 8 R8 -0.00346 0.00000 0.00000 0.05314 9 R9 -0.05984 -0.00308 0.00000 0.05439 10 R10 -0.00346 0.00000 -0.00013 0.05982 11 R11 -0.00433 0.00000 0.00000 0.06153 12 R12 0.05984 0.00308 0.00000 0.06457 13 R13 0.00000 0.00000 0.00000 0.06674 14 R14 0.00346 0.00000 0.00000 0.06869 15 R15 0.00433 0.00000 -0.00015 0.07098 16 R16 -0.58064 0.00000 0.00000 0.07886 17 A1 -0.04704 0.01085 0.00000 0.08201 18 A2 -0.02248 -0.00903 0.00000 0.08258 19 A3 -0.02056 0.00124 -0.00040 0.08434 20 A4 0.00000 0.00000 0.00000 0.08604 21 A5 -0.01007 -0.00496 0.00000 0.09910 22 A6 0.01007 0.00496 0.00033 0.10111 23 A7 -0.10865 0.00896 0.00000 0.14680 24 A8 0.04704 -0.01085 0.00000 0.14717 25 A9 0.02248 0.00903 0.00000 0.16083 26 A10 -0.04466 0.00974 0.00097 0.16609 27 A11 -0.00925 -0.01313 0.00000 0.19216 28 A12 0.02056 -0.00124 0.00468 0.30468 29 A13 -0.10865 -0.00896 0.00000 0.34595 30 A14 -0.00925 0.01313 0.00000 0.34595 31 A15 -0.04466 -0.00974 0.00000 0.34595 32 A16 0.02248 -0.00903 0.00000 0.34621 33 A17 0.04704 0.01085 0.00000 0.34621 34 A18 0.02056 0.00124 0.00000 0.34621 35 A19 0.00000 0.00000 0.00037 0.34654 36 A20 0.01007 -0.00496 -0.00149 0.34798 37 A21 -0.01007 0.00496 0.00000 0.34847 38 A22 -0.02248 0.00903 -0.00432 0.38092 39 A23 -0.04704 -0.01085 0.00000 0.38198 40 A24 -0.02056 -0.00124 0.00000 0.40184 41 A25 0.10865 -0.00896 0.00000 0.41821 42 A26 0.04466 -0.00974 -0.00417 0.48569 43 A27 0.00925 0.01313 0.000001000.00000 44 A28 0.10865 0.00896 0.000001000.00000 45 A29 0.00925 -0.01313 0.000001000.00000 46 A30 0.04466 0.00974 0.000001000.00000 47 D1 -0.16550 -0.08479 0.000001000.00000 48 D2 -0.16317 -0.08364 0.000001000.00000 49 D3 0.01175 -0.09091 0.000001000.00000 50 D4 0.01407 -0.08977 0.000001000.00000 51 D5 -0.05621 -0.09795 0.000001000.00000 52 D6 -0.16550 -0.08479 0.000001000.00000 53 D7 0.01175 -0.09091 0.000001000.00000 54 D8 -0.05389 -0.09681 0.000001000.00000 55 D9 -0.16317 -0.08364 0.000001000.00000 56 D10 0.01407 -0.08977 0.000001000.00000 57 D11 0.00000 0.20319 0.000001000.00000 58 D12 0.00129 0.21034 0.000001000.00000 59 D13 -0.01106 0.20738 0.000001000.00000 60 D14 0.01106 0.20738 0.000001000.00000 61 D15 0.01235 0.21452 0.000001000.00000 62 D16 0.00000 0.21157 0.000001000.00000 63 D17 -0.00129 0.21034 0.000001000.00000 64 D18 0.00000 0.21748 0.000001000.00000 65 D19 -0.01235 0.21452 0.000001000.00000 66 D20 0.05621 -0.09795 0.000001000.00000 67 D21 0.05389 -0.09681 0.000001000.00000 68 D22 -0.01175 -0.09091 0.000001000.00000 69 D23 -0.01407 -0.08977 0.000001000.00000 70 D24 0.16550 -0.08479 0.000001000.00000 71 D25 0.16317 -0.08364 0.000001000.00000 72 D26 -0.01175 -0.09091 0.000001000.00000 73 D27 0.16550 -0.08479 0.000001000.00000 74 D28 -0.01407 -0.08977 0.000001000.00000 75 D29 0.16317 -0.08364 0.000001000.00000 76 D30 -0.05621 -0.09795 0.000001000.00000 77 D31 -0.05389 -0.09681 0.000001000.00000 78 D32 0.00000 0.20319 0.000001000.00000 79 D33 0.00129 0.21034 0.000001000.00000 80 D34 -0.01106 0.20738 0.000001000.00000 81 D35 0.01106 0.20738 0.000001000.00000 82 D36 0.01235 0.21452 0.000001000.00000 83 D37 0.00000 0.21157 0.000001000.00000 84 D38 -0.00129 0.21034 0.000001000.00000 85 D39 0.00000 0.21748 0.000001000.00000 86 D40 -0.01235 0.21452 0.000001000.00000 87 D41 0.05621 -0.09795 0.000001000.00000 88 D42 0.05389 -0.09681 0.000001000.00000 RFO step: Lambda0=5.828861623D-03 Lambda=-4.13347791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01553366 RMS(Int)= 0.00019064 Iteration 2 RMS(Cart)= 0.00018062 RMS(Int)= 0.00004001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004001 ClnCor: largest displacement from symmetrization is 7.38D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61640 -0.00031 0.00000 0.00111 0.00152 2.61792 R2 2.03037 -0.00003 0.00000 0.00001 0.00001 2.03038 R3 2.03300 -0.00079 0.00000 -0.00290 -0.00602 2.02697 R4 2.61640 -0.00031 0.00000 0.00117 0.00152 2.61792 R5 2.03564 -0.00083 0.00000 -0.00034 -0.00034 2.03529 R6 3.95022 0.00368 0.00000 0.01197 0.01153 3.96175 R7 2.03037 -0.00003 0.00000 0.00001 0.00001 2.03038 R8 2.03300 -0.00079 0.00000 -0.00290 -0.00602 2.02697 R9 2.61640 -0.00031 0.00000 0.00111 0.00152 2.61792 R10 2.03300 -0.00079 0.00000 -0.00290 -0.00602 2.02697 R11 2.03037 -0.00003 0.00000 0.00001 0.00001 2.03038 R12 2.61640 -0.00031 0.00000 0.00117 0.00152 2.61792 R13 2.03564 -0.00083 0.00000 -0.00034 -0.00034 2.03529 R14 2.03300 -0.00079 0.00000 -0.00290 -0.00602 2.02697 R15 2.03037 -0.00003 0.00000 0.00001 0.00001 2.03038 R16 3.95022 0.00368 0.00000 0.01197 0.01153 3.96175 A1 2.08524 -0.00008 0.00000 -0.00144 -0.00135 2.08389 A2 2.06541 0.00021 0.00000 0.00268 0.00453 2.06995 A3 1.99639 0.00000 0.00000 -0.00162 -0.00445 1.99194 A4 2.09994 0.00266 0.00000 0.01521 0.01389 2.11383 A5 2.05435 -0.00128 0.00000 -0.00226 -0.00173 2.05262 A6 2.05435 -0.00128 0.00000 -0.00217 -0.00173 2.05262 A7 1.81372 -0.00024 0.00000 0.00112 0.00105 1.81477 A8 2.08524 -0.00008 0.00000 -0.00163 -0.00135 2.08389 A9 2.06541 0.00021 0.00000 0.00285 0.00453 2.06995 A10 1.76150 0.00080 0.00000 0.00576 0.00618 1.76768 A11 1.62115 -0.00082 0.00000 -0.00634 -0.00524 1.61590 A12 1.99639 0.00000 0.00000 -0.00164 -0.00445 1.99194 A13 1.81372 -0.00024 0.00000 0.00096 0.00105 1.81477 A14 1.62115 -0.00082 0.00000 -0.00610 -0.00524 1.61590 A15 1.76150 0.00080 0.00000 0.00558 0.00618 1.76768 A16 2.06541 0.00021 0.00000 0.00268 0.00453 2.06995 A17 2.08524 -0.00008 0.00000 -0.00144 -0.00135 2.08389 A18 1.99639 0.00000 0.00000 -0.00162 -0.00445 1.99194 A19 2.09994 0.00266 0.00000 0.01521 0.01389 2.11383 A20 2.05435 -0.00128 0.00000 -0.00226 -0.00173 2.05262 A21 2.05435 -0.00128 0.00000 -0.00217 -0.00173 2.05262 A22 2.06541 0.00021 0.00000 0.00285 0.00453 2.06995 A23 2.08524 -0.00008 0.00000 -0.00163 -0.00135 2.08389 A24 1.99639 0.00000 0.00000 -0.00164 -0.00445 1.99194 A25 1.81372 -0.00024 0.00000 0.00096 0.00105 1.81477 A26 1.76150 0.00080 0.00000 0.00558 0.00618 1.76768 A27 1.62115 -0.00082 0.00000 -0.00610 -0.00524 1.61590 A28 1.81372 -0.00024 0.00000 0.00112 0.00105 1.81477 A29 1.62115 -0.00082 0.00000 -0.00634 -0.00524 1.61590 A30 1.76150 0.00080 0.00000 0.00576 0.00618 1.76768 D1 -3.06786 0.00019 0.00000 0.00275 0.00222 -3.06564 D2 -0.34053 0.00013 0.00000 0.03059 0.03046 -0.31007 D3 0.64047 -0.00007 0.00000 0.00396 0.00602 0.64650 D4 -2.91538 -0.00013 0.00000 0.03180 0.03426 -2.88112 D5 1.12410 -0.00098 0.00000 -0.01147 -0.01002 1.11408 D6 3.06786 -0.00019 0.00000 -0.00429 -0.00222 3.06564 D7 -0.64047 0.00007 0.00000 -0.00561 -0.00602 -0.64650 D8 -1.60323 -0.00092 0.00000 -0.03929 -0.03826 -1.64149 D9 0.34053 -0.00013 0.00000 -0.03211 -0.03046 0.31007 D10 2.91538 0.00013 0.00000 -0.03343 -0.03426 2.88112 D11 0.00000 0.00000 0.00000 0.00185 0.00000 0.00000 D12 -2.09689 0.00009 0.00000 0.00076 -0.00331 -2.10021 D13 2.17018 0.00016 0.00000 0.00306 0.00162 2.17180 D14 -2.17018 -0.00016 0.00000 0.00072 -0.00162 -2.17180 D15 2.01611 -0.00007 0.00000 -0.00037 -0.00494 2.01118 D16 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D17 2.09689 -0.00009 0.00000 0.00307 0.00331 2.10021 D18 0.00000 0.00000 0.00000 0.00198 0.00000 0.00000 D19 -2.01611 0.00007 0.00000 0.00427 0.00494 -2.01118 D20 -1.12410 0.00098 0.00000 0.00969 0.01002 -1.11408 D21 1.60323 0.00092 0.00000 0.03752 0.03826 1.64149 D22 0.64047 -0.00007 0.00000 0.00396 0.00602 0.64650 D23 -2.91538 -0.00013 0.00000 0.03180 0.03426 -2.88112 D24 -3.06786 0.00019 0.00000 0.00275 0.00222 -3.06564 D25 -0.34053 0.00013 0.00000 0.03059 0.03046 -0.31007 D26 -0.64047 0.00007 0.00000 -0.00561 -0.00602 -0.64650 D27 3.06786 -0.00019 0.00000 -0.00429 -0.00222 3.06564 D28 2.91538 0.00013 0.00000 -0.03343 -0.03426 2.88112 D29 0.34053 -0.00013 0.00000 -0.03211 -0.03046 0.31007 D30 -1.12410 0.00098 0.00000 0.00969 0.01002 -1.11408 D31 1.60323 0.00092 0.00000 0.03752 0.03826 1.64149 D32 0.00000 0.00000 0.00000 0.00185 0.00000 0.00000 D33 2.09689 -0.00009 0.00000 0.00307 0.00331 2.10021 D34 -2.17018 -0.00016 0.00000 0.00072 -0.00162 -2.17180 D35 2.17018 0.00016 0.00000 0.00306 0.00162 2.17180 D36 -2.01611 0.00007 0.00000 0.00427 0.00494 -2.01118 D37 0.00000 0.00000 0.00000 0.00193 0.00000 0.00000 D38 -2.09689 0.00009 0.00000 0.00076 -0.00331 -2.10021 D39 0.00000 0.00000 0.00000 0.00198 0.00000 0.00000 D40 2.01611 -0.00007 0.00000 -0.00037 -0.00494 2.01118 D41 1.12410 -0.00098 0.00000 -0.01147 -0.01002 1.11408 D42 -1.60323 -0.00092 0.00000 -0.03929 -0.03826 -1.64149 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.080612 0.001800 NO RMS Displacement 0.015578 0.001200 NO Predicted change in Energy=-1.977324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384221 -1.113147 -2.146112 2 6 0 0.533627 -1.634532 -1.184957 3 6 0 0.372736 -1.012017 0.042139 4 6 0 -0.481399 0.841301 -0.438323 5 6 0 -0.593187 0.810447 -1.818803 6 6 0 0.530085 0.740170 -2.626574 7 1 0 1.435238 -1.578137 -3.113370 8 1 0 -0.251318 -2.292837 -1.517361 9 1 0 -1.529670 0.480953 -2.236450 10 1 0 1.410019 1.277235 -2.330248 11 1 0 0.409847 0.646773 -3.690165 12 1 0 2.303564 -0.661593 -1.827618 13 1 0 -0.346002 -1.400045 0.740175 14 1 0 1.227000 -0.553956 0.501427 15 1 0 0.333454 1.384872 -0.001203 16 1 0 -1.371393 0.824864 0.163380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385342 0.000000 3 C 2.412834 1.385342 0.000000 4 C 3.196396 2.778036 2.096468 0.000000 5 C 2.778036 2.765753 2.778036 1.385342 0.000000 6 C 2.096468 2.778036 3.196396 2.412834 1.385342 7 H 1.074432 2.129521 3.377371 4.084489 3.390537 8 H 2.112340 1.077031 2.112340 3.322661 3.136576 9 H 3.322661 3.136576 3.322661 2.112340 1.077031 10 H 2.397603 3.249330 3.456132 2.710513 2.119505 11 H 2.535906 3.390537 4.084489 3.377371 2.129521 12 H 1.072628 2.119505 2.710513 3.456132 3.249330 13 H 3.377371 2.129521 1.074432 2.535906 3.390537 14 H 2.710513 2.119505 1.072628 2.397603 3.249330 15 H 3.456132 3.249330 2.397603 1.072628 2.119505 16 H 4.084489 3.390537 2.535906 1.074432 2.129521 6 7 8 9 10 6 C 0.000000 7 H 2.535906 0.000000 8 H 3.322661 2.429508 0.000000 9 H 2.112340 3.714771 3.137704 0.000000 10 H 1.072628 2.960923 4.020726 3.047070 0.000000 11 H 1.074432 2.516811 3.714771 2.429508 1.801999 12 H 2.397603 1.801999 3.047070 4.020726 2.193198 13 H 4.084489 4.249040 2.429508 3.714771 4.436094 14 H 3.456132 3.762854 3.047070 4.020726 3.377150 15 H 2.710513 4.436094 4.020726 3.047070 2.568078 16 H 3.377371 4.938490 3.714771 2.429508 3.762854 11 12 13 14 15 11 H 0.000000 12 H 2.960923 0.000000 13 H 4.938490 3.762854 0.000000 14 H 4.436094 2.568078 1.801999 0.000000 15 H 3.762854 3.377150 2.960923 2.193198 0.000000 16 H 4.249040 4.436094 2.516811 2.960923 1.801999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206417 1.048234 0.178654 2 6 0 0.000000 1.382877 -0.414427 3 6 0 1.206417 1.048234 0.178654 4 6 0 1.206417 -1.048234 0.178654 5 6 0 0.000000 -1.382877 -0.414427 6 6 0 -1.206417 -1.048234 0.178654 7 1 0 -2.124520 1.258406 -0.338377 8 1 0 0.000000 1.568852 -1.475280 9 1 0 0.000000 -1.568852 -1.475280 10 1 0 -1.284039 -1.096599 1.247376 11 1 0 -2.124520 -1.258406 -0.338377 12 1 0 -1.284039 1.096599 1.247376 13 1 0 2.124520 1.258406 -0.338377 14 1 0 1.284039 1.096599 1.247376 15 1 0 1.284039 -1.096599 1.247376 16 1 0 2.124520 -1.258406 -0.338377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336494 3.8402467 2.4119104 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6216735931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602434939 A.U. after 9 cycles Convg = 0.8620D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000938292 -0.004540971 0.000953855 2 6 0.001932962 0.000262579 0.000881346 3 6 -0.000042788 -0.004630505 -0.000983484 4 6 -0.003180410 0.002177557 -0.002748434 5 6 0.001315824 0.001601656 0.000534198 6 6 -0.004075914 0.002267091 -0.000811095 7 1 -0.000297725 -0.000302639 0.000108648 8 1 -0.000069619 0.001122799 -0.000084070 9 1 0.000777976 -0.000716326 0.000392712 10 1 0.001555766 -0.000023460 0.001164301 11 1 -0.000437176 -0.000000057 0.000030205 12 1 0.000804967 0.001605636 0.000741967 13 1 -0.000121104 -0.000320298 -0.000273456 14 1 0.001142643 0.001571875 0.000011436 15 1 0.001893442 -0.000057221 0.000433770 16 1 -0.000260554 -0.000017716 -0.000351898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630505 RMS 0.001562758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002958943 RMS 0.000778408 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00582 0.01369 0.01633 0.01963 0.03489 Eigenvalues --- 0.04021 0.04141 0.05301 0.05431 0.05934 Eigenvalues --- 0.06168 0.06448 0.06686 0.06867 0.07066 Eigenvalues --- 0.07860 0.08200 0.08273 0.08364 0.08640 Eigenvalues --- 0.09933 0.10131 0.14860 0.14891 0.16085 Eigenvalues --- 0.16575 0.19293 0.29454 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34657 Eigenvalues --- 0.34847 0.34876 0.37552 0.38205 0.40233 Eigenvalues --- 0.41824 0.477731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21743 0.21743 0.21443 0.21443 0.21443 D15 D37 D16 D33 D17 1 0.21443 0.21142 0.21142 0.21037 0.21037 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05973 -0.00301 0.00000 0.00582 2 R2 0.00433 0.00000 0.00000 0.01369 3 R3 0.00346 0.00000 0.00039 0.01633 4 R4 -0.05973 0.00301 0.00000 0.01963 5 R5 0.00000 0.00000 -0.00040 0.03489 6 R6 0.58127 0.00000 0.00000 0.04021 7 R7 -0.00433 0.00000 0.00000 0.04141 8 R8 -0.00346 0.00000 0.00000 0.05301 9 R9 -0.05973 -0.00301 0.00000 0.05431 10 R10 -0.00346 0.00000 -0.00031 0.05934 11 R11 -0.00433 0.00000 0.00000 0.06168 12 R12 0.05973 0.00301 0.00000 0.06448 13 R13 0.00000 0.00000 0.00000 0.06686 14 R14 0.00346 0.00000 0.00000 0.06867 15 R15 0.00433 0.00000 0.00071 0.07066 16 R16 -0.58127 0.00000 0.00000 0.07860 17 A1 -0.04762 0.01072 0.00000 0.08200 18 A2 -0.02232 -0.00905 0.00000 0.08273 19 A3 -0.02046 0.00119 -0.00034 0.08364 20 A4 0.00000 0.00000 0.00000 0.08640 21 A5 -0.00998 -0.00457 0.00000 0.09933 22 A6 0.00998 0.00457 0.00065 0.10131 23 A7 -0.10873 0.00864 0.00000 0.14860 24 A8 0.04762 -0.01072 0.00000 0.14891 25 A9 0.02232 0.00905 0.00000 0.16085 26 A10 -0.04529 0.00976 0.00289 0.16575 27 A11 -0.00826 -0.01315 0.00000 0.19293 28 A12 0.02046 -0.00119 0.00176 0.29454 29 A13 -0.10873 -0.00864 0.00000 0.34595 30 A14 -0.00826 0.01315 0.00000 0.34595 31 A15 -0.04529 -0.00976 0.00000 0.34595 32 A16 0.02232 -0.00905 0.00000 0.34621 33 A17 0.04762 0.01072 0.00000 0.34621 34 A18 0.02046 0.00119 0.00000 0.34621 35 A19 0.00000 0.00000 -0.00057 0.34657 36 A20 0.00998 -0.00457 0.00000 0.34847 37 A21 -0.00998 0.00457 0.00318 0.34876 38 A22 -0.02232 0.00905 -0.00073 0.37552 39 A23 -0.04762 -0.01072 0.00000 0.38205 40 A24 -0.02046 -0.00119 0.00000 0.40233 41 A25 0.10873 -0.00864 0.00000 0.41824 42 A26 0.04529 -0.00976 -0.00543 0.47773 43 A27 0.00826 0.01315 0.000001000.00000 44 A28 0.10873 0.00864 0.000001000.00000 45 A29 0.00826 -0.01315 0.000001000.00000 46 A30 0.04529 0.00976 0.000001000.00000 47 D1 -0.16498 -0.08495 0.000001000.00000 48 D2 -0.16286 -0.08398 0.000001000.00000 49 D3 0.01234 -0.09070 0.000001000.00000 50 D4 0.01446 -0.08973 0.000001000.00000 51 D5 -0.05508 -0.09795 0.000001000.00000 52 D6 -0.16498 -0.08495 0.000001000.00000 53 D7 0.01234 -0.09070 0.000001000.00000 54 D8 -0.05296 -0.09698 0.000001000.00000 55 D9 -0.16286 -0.08398 0.000001000.00000 56 D10 0.01446 -0.08973 0.000001000.00000 57 D11 0.00000 0.20330 0.000001000.00000 58 D12 0.00070 0.21037 0.000001000.00000 59 D13 -0.01186 0.20736 0.000001000.00000 60 D14 0.01186 0.20736 0.000001000.00000 61 D15 0.01255 0.21443 0.000001000.00000 62 D16 0.00000 0.21142 0.000001000.00000 63 D17 -0.00070 0.21037 0.000001000.00000 64 D18 0.00000 0.21743 0.000001000.00000 65 D19 -0.01255 0.21443 0.000001000.00000 66 D20 0.05508 -0.09795 0.000001000.00000 67 D21 0.05296 -0.09698 0.000001000.00000 68 D22 -0.01234 -0.09070 0.000001000.00000 69 D23 -0.01446 -0.08973 0.000001000.00000 70 D24 0.16498 -0.08495 0.000001000.00000 71 D25 0.16286 -0.08398 0.000001000.00000 72 D26 -0.01234 -0.09070 0.000001000.00000 73 D27 0.16498 -0.08495 0.000001000.00000 74 D28 -0.01446 -0.08973 0.000001000.00000 75 D29 0.16286 -0.08398 0.000001000.00000 76 D30 -0.05508 -0.09795 0.000001000.00000 77 D31 -0.05296 -0.09698 0.000001000.00000 78 D32 0.00000 0.20330 0.000001000.00000 79 D33 0.00070 0.21037 0.000001000.00000 80 D34 -0.01186 0.20736 0.000001000.00000 81 D35 0.01186 0.20736 0.000001000.00000 82 D36 0.01255 0.21443 0.000001000.00000 83 D37 0.00000 0.21142 0.000001000.00000 84 D38 -0.00070 0.21037 0.000001000.00000 85 D39 0.00000 0.21743 0.000001000.00000 86 D40 -0.01255 0.21443 0.000001000.00000 87 D41 0.05508 -0.09795 0.000001000.00000 88 D42 0.05296 -0.09698 0.000001000.00000 RFO step: Lambda0=5.823651464D-03 Lambda=-1.82011006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484667 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 ClnCor: largest displacement from symmetrization is 4.13D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61792 -0.00202 0.00000 -0.00368 -0.00346 2.61446 R2 2.03038 0.00002 0.00000 0.00003 0.00003 2.03041 R3 2.02697 0.00159 0.00000 0.00458 0.00283 2.02980 R4 2.61792 -0.00202 0.00000 -0.00365 -0.00346 2.61446 R5 2.03529 -0.00061 0.00000 -0.00009 -0.00009 2.03520 R6 3.96175 0.00296 0.00000 0.01663 0.01638 3.97813 R7 2.03038 0.00002 0.00000 0.00003 0.00003 2.03041 R8 2.02697 0.00159 0.00000 0.00458 0.00283 2.02980 R9 2.61792 -0.00202 0.00000 -0.00368 -0.00346 2.61446 R10 2.02697 0.00159 0.00000 0.00458 0.00283 2.02980 R11 2.03038 0.00002 0.00000 0.00003 0.00003 2.03041 R12 2.61792 -0.00202 0.00000 -0.00365 -0.00346 2.61446 R13 2.03529 -0.00061 0.00000 -0.00009 -0.00009 2.03520 R14 2.02697 0.00159 0.00000 0.00458 0.00283 2.02980 R15 2.03038 0.00002 0.00000 0.00003 0.00003 2.03041 R16 3.96175 0.00296 0.00000 0.01663 0.01638 3.97813 A1 2.08389 -0.00022 0.00000 -0.00129 -0.00124 2.08265 A2 2.06995 0.00004 0.00000 0.00084 0.00188 2.07182 A3 1.99194 0.00037 0.00000 0.00370 0.00210 1.99404 A4 2.11383 0.00018 0.00000 -0.00261 -0.00327 2.11057 A5 2.05262 -0.00016 0.00000 0.00211 0.00248 2.05510 A6 2.05262 -0.00016 0.00000 0.00216 0.00248 2.05510 A7 1.81477 0.00022 0.00000 0.00097 0.00096 1.81572 A8 2.08389 -0.00022 0.00000 -0.00139 -0.00124 2.08265 A9 2.06995 0.00004 0.00000 0.00093 0.00188 2.07182 A10 1.76768 0.00026 0.00000 -0.00166 -0.00143 1.76625 A11 1.61590 -0.00083 0.00000 -0.00512 -0.00452 1.61138 A12 1.99194 0.00037 0.00000 0.00369 0.00210 1.99404 A13 1.81477 0.00022 0.00000 0.00088 0.00096 1.81572 A14 1.61590 -0.00083 0.00000 -0.00499 -0.00452 1.61138 A15 1.76768 0.00026 0.00000 -0.00176 -0.00143 1.76625 A16 2.06995 0.00004 0.00000 0.00084 0.00188 2.07182 A17 2.08389 -0.00022 0.00000 -0.00129 -0.00124 2.08265 A18 1.99194 0.00037 0.00000 0.00370 0.00210 1.99404 A19 2.11383 0.00018 0.00000 -0.00261 -0.00327 2.11057 A20 2.05262 -0.00016 0.00000 0.00211 0.00248 2.05510 A21 2.05262 -0.00016 0.00000 0.00216 0.00248 2.05510 A22 2.06995 0.00004 0.00000 0.00093 0.00188 2.07182 A23 2.08389 -0.00022 0.00000 -0.00139 -0.00124 2.08265 A24 1.99194 0.00037 0.00000 0.00369 0.00210 1.99404 A25 1.81477 0.00022 0.00000 0.00088 0.00096 1.81572 A26 1.76768 0.00026 0.00000 -0.00176 -0.00143 1.76625 A27 1.61590 -0.00083 0.00000 -0.00499 -0.00452 1.61138 A28 1.81477 0.00022 0.00000 0.00097 0.00096 1.81572 A29 1.61590 -0.00083 0.00000 -0.00512 -0.00452 1.61138 A30 1.76768 0.00026 0.00000 -0.00166 -0.00143 1.76625 D1 -3.06564 0.00020 0.00000 0.00215 0.00185 -3.06379 D2 -0.31007 -0.00025 0.00000 0.00744 0.00737 -0.30271 D3 0.64650 -0.00027 0.00000 -0.00518 -0.00403 0.64247 D4 -2.88112 -0.00072 0.00000 0.00011 0.00149 -2.87964 D5 1.11408 -0.00057 0.00000 -0.00094 -0.00013 1.11395 D6 3.06564 -0.00020 0.00000 -0.00301 -0.00185 3.06379 D7 -0.64650 0.00027 0.00000 0.00426 0.00403 -0.64247 D8 -1.64149 -0.00013 0.00000 -0.00622 -0.00564 -1.64713 D9 0.31007 0.00025 0.00000 -0.00830 -0.00737 0.30271 D10 2.88112 0.00072 0.00000 -0.00102 -0.00149 2.87964 D11 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 D12 -2.10021 0.00018 0.00000 0.00156 -0.00073 -2.10094 D13 2.17180 -0.00004 0.00000 -0.00080 -0.00161 2.17019 D14 -2.17180 0.00004 0.00000 0.00291 0.00161 -2.17019 D15 2.01118 0.00022 0.00000 0.00343 0.00088 2.01205 D16 0.00000 0.00000 0.00000 0.00108 0.00000 0.00000 D17 2.10021 -0.00018 0.00000 0.00059 0.00073 2.10094 D18 0.00000 0.00000 0.00000 0.00111 0.00000 0.00000 D19 -2.01118 -0.00022 0.00000 -0.00124 -0.00088 -2.01205 D20 -1.11408 0.00057 0.00000 -0.00006 0.00013 -1.11395 D21 1.64149 0.00013 0.00000 0.00523 0.00564 1.64713 D22 0.64650 -0.00027 0.00000 -0.00518 -0.00403 0.64247 D23 -2.88112 -0.00072 0.00000 0.00011 0.00149 -2.87964 D24 -3.06564 0.00020 0.00000 0.00215 0.00185 -3.06379 D25 -0.31007 -0.00025 0.00000 0.00744 0.00737 -0.30271 D26 -0.64650 0.00027 0.00000 0.00426 0.00403 -0.64247 D27 3.06564 -0.00020 0.00000 -0.00301 -0.00185 3.06379 D28 2.88112 0.00072 0.00000 -0.00102 -0.00149 2.87964 D29 0.31007 0.00025 0.00000 -0.00830 -0.00737 0.30271 D30 -1.11408 0.00057 0.00000 -0.00006 0.00013 -1.11395 D31 1.64149 0.00013 0.00000 0.00523 0.00564 1.64713 D32 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 D33 2.10021 -0.00018 0.00000 0.00059 0.00073 2.10094 D34 -2.17180 0.00004 0.00000 0.00291 0.00161 -2.17019 D35 2.17180 -0.00004 0.00000 -0.00080 -0.00161 2.17019 D36 -2.01118 -0.00022 0.00000 -0.00124 -0.00088 -2.01205 D37 0.00000 0.00000 0.00000 0.00108 0.00000 0.00000 D38 -2.10021 0.00018 0.00000 0.00156 -0.00073 -2.10094 D39 0.00000 0.00000 0.00000 0.00111 0.00000 0.00000 D40 2.01118 0.00022 0.00000 0.00343 0.00088 2.01205 D41 1.11408 -0.00057 0.00000 -0.00094 -0.00013 1.11395 D42 -1.64149 -0.00013 0.00000 -0.00622 -0.00564 -1.64713 Item Value Threshold Converged? Maximum Force 0.002959 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.019181 0.001800 NO RMS Displacement 0.004635 0.001200 NO Predicted change in Energy=-8.706276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384809 -1.116891 -2.142683 2 6 0 0.535082 -1.639482 -1.184055 3 6 0 0.375594 -1.015987 0.040658 4 6 0 -0.482074 0.844994 -0.441791 5 6 0 -0.595949 0.814647 -1.820274 6 6 0 0.527141 0.744091 -2.625131 7 1 0 1.434992 -1.580722 -3.110557 8 1 0 -0.246439 -2.302673 -1.514651 9 1 0 -1.534003 0.491103 -2.238922 10 1 0 1.410201 1.277764 -2.326562 11 1 0 0.407296 0.649191 -3.688649 12 1 0 2.303379 -0.660266 -1.824139 13 1 0 -0.344114 -1.402843 0.738370 14 1 0 1.229571 -0.552905 0.498942 15 1 0 0.336394 1.385125 -0.003481 16 1 0 -1.371810 0.827069 0.160278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383512 0.000000 3 C 2.407420 1.383512 0.000000 4 C 3.198011 2.785352 2.105138 0.000000 5 C 2.785352 2.776104 2.785352 1.383512 0.000000 6 C 2.105138 2.785352 3.198011 2.407420 1.383512 7 H 1.074448 2.127135 3.372152 4.084306 3.395194 8 H 2.112220 1.076982 2.112220 3.333821 3.151705 9 H 3.333821 3.151705 3.333821 2.112220 1.076982 10 H 2.401838 3.252919 3.454771 2.705617 2.120247 11 H 2.542555 3.395194 4.084306 3.372152 2.127135 12 H 1.074126 2.120247 2.705617 3.454771 3.252919 13 H 3.372152 2.127135 1.074448 2.542555 3.395194 14 H 2.705617 2.120247 1.074126 2.401838 3.252919 15 H 3.454771 3.252919 2.401838 1.074126 2.120247 16 H 4.084306 3.395194 2.542555 1.074448 2.127135 6 7 8 9 10 6 C 0.000000 7 H 2.542555 0.000000 8 H 3.333821 2.428032 0.000000 9 H 2.112220 3.723860 3.160313 0.000000 10 H 1.074126 2.964153 4.027802 3.048746 0.000000 11 H 1.074448 2.522471 3.723860 2.428032 1.804496 12 H 2.401838 1.804496 3.048746 4.027802 2.192294 13 H 4.084306 4.243949 2.428032 3.723860 4.433632 14 H 3.454771 3.758602 3.048746 4.027802 3.371565 15 H 2.705617 4.433632 4.027802 3.048746 2.561503 16 H 3.372152 4.936999 3.723860 2.428032 3.758602 11 12 13 14 15 11 H 0.000000 12 H 2.964153 0.000000 13 H 4.936999 3.758602 0.000000 14 H 4.433632 2.561503 1.804496 0.000000 15 H 3.758602 3.371565 2.964153 2.192294 0.000000 16 H 4.243949 4.433632 2.522471 2.964153 1.804496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203710 1.052569 0.178712 2 6 0 0.000000 1.388052 -0.415121 3 6 0 1.203710 1.052569 0.178712 4 6 0 1.203710 -1.052569 0.178712 5 6 0 0.000000 -1.388052 -0.415121 6 6 0 -1.203710 -1.052569 0.178712 7 1 0 -2.121974 1.261235 -0.338674 8 1 0 0.000000 1.580156 -1.474832 9 1 0 0.000000 -1.580156 -1.474832 10 1 0 -1.280751 -1.096147 1.249184 11 1 0 -2.121974 -1.261235 -0.338674 12 1 0 -1.280751 1.096147 1.249184 13 1 0 2.121974 1.261235 -0.338674 14 1 0 1.280751 1.096147 1.249184 15 1 0 1.280751 -1.096147 1.249184 16 1 0 2.121974 -1.261235 -0.338674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483249 3.8139080 2.4063170 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4976961973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602539071 A.U. after 9 cycles Convg = 0.1914D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000516407 -0.003545350 -0.000734945 2 6 0.001413886 0.000762861 0.000618291 3 6 -0.000348522 -0.003458873 0.001136247 4 6 -0.002936528 0.002156624 -0.000319538 5 6 0.001378559 0.000839514 0.000598419 6 6 -0.002071599 0.002070147 -0.002190730 7 1 0.000075863 -0.000139800 0.000049424 8 1 -0.000128123 0.001282598 -0.000118498 9 1 0.000860431 -0.000862382 0.000437575 10 1 0.000479062 -0.000573645 0.000763183 11 1 -0.000059253 0.000153377 -0.000026580 12 1 -0.000235706 0.000977269 0.000361118 13 1 0.000081868 -0.000140400 0.000036434 14 1 0.000156068 0.000938098 -0.000486448 15 1 0.000870836 -0.000612815 -0.000084382 16 1 -0.000053248 0.000152777 -0.000039571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545350 RMS 0.001185485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001879822 RMS 0.000514762 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00580 0.01368 0.01959 0.03477 Eigenvalues --- 0.04021 0.04142 0.05290 0.05429 0.06178 Eigenvalues --- 0.06375 0.06439 0.06676 0.06857 0.06911 Eigenvalues --- 0.07857 0.07982 0.08213 0.08286 0.08653 Eigenvalues --- 0.09933 0.10043 0.14880 0.14909 0.15572 Eigenvalues --- 0.16093 0.19273 0.28614 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34662 Eigenvalues --- 0.34847 0.35207 0.37694 0.38241 0.40233 Eigenvalues --- 0.41818 0.463621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D9 D29 D2 1 0.30051 0.30051 -0.27482 -0.27482 0.27482 D25 D22 D3 D26 D7 1 0.27482 -0.22981 -0.22981 0.22981 0.22981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05976 -0.00364 0.00180 0.00045 2 R2 0.00433 -0.00087 0.00000 0.00580 3 R3 0.00346 -0.01100 0.00000 0.01368 4 R4 -0.05976 -0.00364 0.00000 0.01959 5 R5 0.00000 -0.01191 0.00052 0.03477 6 R6 0.58112 0.30051 0.00000 0.04021 7 R7 -0.00433 -0.00087 0.00000 0.04142 8 R8 -0.00346 -0.01100 0.00000 0.05290 9 R9 -0.05976 -0.00364 0.00000 0.05429 10 R10 -0.00346 -0.01100 0.00000 0.06178 11 R11 -0.00433 -0.00087 0.00003 0.06375 12 R12 0.05976 -0.00364 0.00000 0.06439 13 R13 0.00000 -0.01191 0.00000 0.06676 14 R14 0.00346 -0.01100 0.00000 0.06857 15 R15 0.00433 -0.00087 -0.00091 0.06911 16 R16 -0.58112 0.30051 0.00000 0.07857 17 A1 -0.04739 0.03613 -0.00036 0.07982 18 A2 -0.02196 0.03123 0.00000 0.08213 19 A3 -0.02016 0.04095 0.00000 0.08286 20 A4 0.00000 0.10284 0.00000 0.08653 21 A5 -0.01007 -0.00249 0.00000 0.09933 22 A6 0.01007 -0.00249 0.00034 0.10043 23 A7 -0.10884 -0.06696 0.00000 0.14880 24 A8 0.04739 0.03613 0.00000 0.14909 25 A9 0.02196 0.03123 0.00119 0.15572 26 A10 -0.04519 -0.03354 0.00000 0.16093 27 A11 -0.00824 -0.10005 0.00000 0.19273 28 A12 0.02016 0.04095 0.00327 0.28614 29 A13 -0.10884 -0.06696 0.00000 0.34595 30 A14 -0.00824 -0.10005 0.00000 0.34595 31 A15 -0.04519 -0.03354 0.00000 0.34595 32 A16 0.02196 0.03123 0.00000 0.34621 33 A17 0.04739 0.03613 0.00000 0.34621 34 A18 0.02016 0.04095 0.00000 0.34621 35 A19 0.00000 0.10284 -0.00009 0.34662 36 A20 0.01007 -0.00249 0.00000 0.34847 37 A21 -0.01007 -0.00249 0.00105 0.35207 38 A22 -0.02196 0.03123 -0.00216 0.37694 39 A23 -0.04739 0.03613 0.00000 0.38241 40 A24 -0.02016 0.04095 0.00000 0.40233 41 A25 0.10884 -0.06696 0.00000 0.41818 42 A26 0.04519 -0.03354 -0.00091 0.46362 43 A27 0.00824 -0.10005 0.000001000.00000 44 A28 0.10884 -0.06696 0.000001000.00000 45 A29 0.00824 -0.10005 0.000001000.00000 46 A30 0.04519 -0.03354 0.000001000.00000 47 D1 -0.16506 -0.00976 0.000001000.00000 48 D2 -0.16294 0.27482 0.000001000.00000 49 D3 0.01242 -0.22981 0.000001000.00000 50 D4 0.01454 0.05477 0.000001000.00000 51 D5 -0.05535 0.08098 0.000001000.00000 52 D6 -0.16506 0.00976 0.000001000.00000 53 D7 0.01242 0.22981 0.000001000.00000 54 D8 -0.05323 -0.20360 0.000001000.00000 55 D9 -0.16294 -0.27482 0.000001000.00000 56 D10 0.01454 -0.05477 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00062 0.01157 0.000001000.00000 59 D13 -0.01190 -0.00209 0.000001000.00000 60 D14 0.01190 0.00209 0.000001000.00000 61 D15 0.01252 0.01367 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00062 -0.01157 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01252 -0.01367 0.000001000.00000 66 D20 0.05535 -0.08098 0.000001000.00000 67 D21 0.05323 0.20360 0.000001000.00000 68 D22 -0.01242 -0.22981 0.000001000.00000 69 D23 -0.01454 0.05477 0.000001000.00000 70 D24 0.16506 -0.00976 0.000001000.00000 71 D25 0.16294 0.27482 0.000001000.00000 72 D26 -0.01242 0.22981 0.000001000.00000 73 D27 0.16506 0.00976 0.000001000.00000 74 D28 -0.01454 -0.05477 0.000001000.00000 75 D29 0.16294 -0.27482 0.000001000.00000 76 D30 -0.05535 -0.08098 0.000001000.00000 77 D31 -0.05323 0.20360 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00062 -0.01157 0.000001000.00000 80 D34 -0.01190 0.00209 0.000001000.00000 81 D35 0.01190 -0.00209 0.000001000.00000 82 D36 0.01252 -0.01367 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00062 0.01157 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01252 0.01367 0.000001000.00000 87 D41 0.05535 0.08098 0.000001000.00000 88 D42 0.05323 -0.20360 0.000001000.00000 RFO step: Lambda0=2.042869200D-03 Lambda=-8.64069344D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03693420 RMS(Int)= 0.00246691 Iteration 2 RMS(Cart)= 0.00206993 RMS(Int)= 0.00164798 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00164798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164798 ClnCor: largest displacement from symmetrization is 1.76D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61446 -0.00012 0.00000 0.00233 0.00233 2.61679 R2 2.03041 0.00002 0.00000 0.00051 0.00051 2.03092 R3 2.02980 0.00032 0.00000 0.00691 0.00691 2.03671 R4 2.61446 -0.00012 0.00000 0.00233 0.00233 2.61679 R5 2.03520 -0.00066 0.00000 0.00652 0.00652 2.04172 R6 3.97813 0.00188 0.00000 -0.16797 -0.16797 3.81016 R7 2.03041 0.00002 0.00000 0.00051 0.00051 2.03092 R8 2.02980 0.00032 0.00000 0.00691 0.00691 2.03671 R9 2.61446 -0.00012 0.00000 0.00233 0.00233 2.61679 R10 2.02980 0.00032 0.00000 0.00691 0.00691 2.03671 R11 2.03041 0.00002 0.00000 0.00051 0.00051 2.03092 R12 2.61446 -0.00012 0.00000 0.00233 0.00233 2.61679 R13 2.03520 -0.00066 0.00000 0.00652 0.00652 2.04172 R14 2.02980 0.00032 0.00000 0.00691 0.00691 2.03671 R15 2.03041 0.00002 0.00000 0.00051 0.00051 2.03092 R16 3.97813 0.00188 0.00000 -0.16797 -0.16797 3.81016 A1 2.08265 0.00013 0.00000 -0.02015 -0.02212 2.06053 A2 2.07182 -0.00005 0.00000 -0.01812 -0.02116 2.05066 A3 1.99404 0.00018 0.00000 -0.02224 -0.02432 1.96973 A4 2.11057 0.00173 0.00000 -0.05709 -0.06062 2.04994 A5 2.05510 -0.00087 0.00000 0.00030 -0.00498 2.05012 A6 2.05510 -0.00087 0.00000 0.00030 -0.00498 2.05012 A7 1.81572 -0.00033 0.00000 0.03784 0.03957 1.85530 A8 2.08265 0.00013 0.00000 -0.02015 -0.02212 2.06053 A9 2.07182 -0.00005 0.00000 -0.01812 -0.02116 2.05066 A10 1.76625 0.00031 0.00000 0.01858 0.01818 1.78442 A11 1.61138 -0.00046 0.00000 0.05559 0.05541 1.66679 A12 1.99404 0.00018 0.00000 -0.02224 -0.02432 1.96973 A13 1.81572 -0.00033 0.00000 0.03784 0.03957 1.85530 A14 1.61138 -0.00046 0.00000 0.05559 0.05541 1.66679 A15 1.76625 0.00031 0.00000 0.01858 0.01818 1.78442 A16 2.07182 -0.00005 0.00000 -0.01812 -0.02116 2.05066 A17 2.08265 0.00013 0.00000 -0.02015 -0.02212 2.06053 A18 1.99404 0.00018 0.00000 -0.02224 -0.02432 1.96973 A19 2.11057 0.00173 0.00000 -0.05709 -0.06062 2.04994 A20 2.05510 -0.00087 0.00000 0.00030 -0.00498 2.05012 A21 2.05510 -0.00087 0.00000 0.00030 -0.00498 2.05012 A22 2.07182 -0.00005 0.00000 -0.01812 -0.02116 2.05066 A23 2.08265 0.00013 0.00000 -0.02015 -0.02212 2.06053 A24 1.99404 0.00018 0.00000 -0.02224 -0.02432 1.96973 A25 1.81572 -0.00033 0.00000 0.03784 0.03957 1.85530 A26 1.76625 0.00031 0.00000 0.01858 0.01818 1.78442 A27 1.61138 -0.00046 0.00000 0.05559 0.05541 1.66679 A28 1.81572 -0.00033 0.00000 0.03784 0.03957 1.85530 A29 1.61138 -0.00046 0.00000 0.05559 0.05541 1.66679 A30 1.76625 0.00031 0.00000 0.01858 0.01818 1.78442 D1 -3.06379 0.00008 0.00000 0.00643 0.00624 -3.05754 D2 -0.30271 -0.00018 0.00000 -0.15812 -0.15707 -0.45978 D3 0.64247 -0.00048 0.00000 0.12916 0.12783 0.77029 D4 -2.87964 -0.00073 0.00000 -0.03539 -0.03549 -2.91513 D5 1.11395 -0.00030 0.00000 -0.04635 -0.04548 1.06847 D6 3.06379 -0.00008 0.00000 -0.00643 -0.00624 3.05754 D7 -0.64247 0.00048 0.00000 -0.12916 -0.12783 -0.77029 D8 -1.64713 -0.00004 0.00000 0.11820 0.11783 -1.52930 D9 0.30271 0.00018 0.00000 0.15812 0.15707 0.45978 D10 2.87964 0.00073 0.00000 0.03539 0.03549 2.91513 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10094 0.00026 0.00000 -0.00575 -0.00664 -2.10758 D13 2.17019 0.00014 0.00000 0.00132 0.00096 2.17114 D14 -2.17019 -0.00014 0.00000 -0.00132 -0.00096 -2.17114 D15 2.01205 0.00011 0.00000 -0.00707 -0.00760 2.00446 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10094 -0.00026 0.00000 0.00575 0.00664 2.10758 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.01205 -0.00011 0.00000 0.00707 0.00760 -2.00446 D20 -1.11395 0.00030 0.00000 0.04635 0.04548 -1.06847 D21 1.64713 0.00004 0.00000 -0.11820 -0.11783 1.52930 D22 0.64247 -0.00048 0.00000 0.12916 0.12783 0.77029 D23 -2.87964 -0.00073 0.00000 -0.03539 -0.03549 -2.91513 D24 -3.06379 0.00008 0.00000 0.00643 0.00624 -3.05754 D25 -0.30271 -0.00018 0.00000 -0.15812 -0.15707 -0.45978 D26 -0.64247 0.00048 0.00000 -0.12916 -0.12783 -0.77029 D27 3.06379 -0.00008 0.00000 -0.00643 -0.00624 3.05754 D28 2.87964 0.00073 0.00000 0.03539 0.03549 2.91513 D29 0.30271 0.00018 0.00000 0.15812 0.15707 0.45978 D30 -1.11395 0.00030 0.00000 0.04635 0.04548 -1.06847 D31 1.64713 0.00004 0.00000 -0.11820 -0.11783 1.52930 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.10094 -0.00026 0.00000 0.00575 0.00664 2.10758 D34 -2.17019 -0.00014 0.00000 -0.00132 -0.00096 -2.17114 D35 2.17019 0.00014 0.00000 0.00132 0.00096 2.17114 D36 -2.01205 -0.00011 0.00000 0.00707 0.00760 -2.00446 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10094 0.00026 0.00000 -0.00575 -0.00664 -2.10758 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01205 0.00011 0.00000 -0.00707 -0.00760 2.00446 D41 1.11395 -0.00030 0.00000 -0.04635 -0.04548 1.06847 D42 -1.64713 -0.00004 0.00000 0.11820 0.11783 -1.52930 Item Value Threshold Converged? Maximum Force 0.001880 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.159372 0.001800 NO RMS Displacement 0.036769 0.001200 NO Predicted change in Energy= 1.199222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358878 -1.076394 -2.134302 2 6 0 0.530437 -1.651916 -1.185627 3 6 0 0.366573 -0.977182 0.012456 4 6 0 -0.454881 0.805223 -0.449622 5 6 0 -0.607714 0.817664 -1.825852 6 6 0 0.537424 0.706010 -2.596380 7 1 0 1.431398 -1.550094 -3.096260 8 1 0 -0.300845 -2.242582 -1.542577 9 1 0 -1.521847 0.406767 -2.229406 10 1 0 1.392907 1.292872 -2.304224 11 1 0 0.424287 0.635152 -3.662772 12 1 0 2.298537 -0.672177 -1.794796 13 1 0 -0.334496 -1.373536 0.724087 14 1 0 1.248325 -0.567175 0.477239 15 1 0 0.342695 1.397874 -0.032188 16 1 0 -1.341608 0.811710 0.157574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384746 0.000000 3 C 2.367083 1.384746 0.000000 4 C 3.109397 2.747742 2.016251 0.000000 5 C 2.747742 2.793582 2.747742 1.384746 0.000000 6 C 2.016251 2.747742 3.109397 2.367083 1.384746 7 H 1.074716 2.114855 3.335595 4.013758 3.373158 8 H 2.113011 1.080431 2.113011 3.241511 3.088612 9 H 3.241511 3.088612 3.241511 2.113011 1.080431 10 H 2.375596 3.266020 3.401987 2.663019 2.111196 11 H 2.477715 3.373158 4.013758 3.335595 2.114855 12 H 1.077782 2.111196 2.663019 3.401987 3.266020 13 H 3.335595 2.114855 1.074716 2.477715 3.373158 14 H 2.663019 2.111196 1.077782 2.375596 3.266020 15 H 3.401987 3.266020 2.375596 1.077782 2.111196 16 H 4.013758 3.373158 2.477715 1.074716 2.114855 6 7 8 9 10 6 C 0.000000 7 H 2.477715 0.000000 8 H 3.241511 2.427784 0.000000 9 H 2.113011 3.647246 2.996938 0.000000 10 H 1.077782 2.951484 3.993538 3.047388 0.000000 11 H 1.074716 2.471945 3.647246 2.427784 1.793453 12 H 2.375596 1.793453 3.047388 3.993538 2.222859 13 H 4.013758 4.212434 2.427784 3.647246 4.389114 14 H 3.401987 3.710733 3.047388 3.993538 3.349211 15 H 2.663019 4.389114 3.993538 3.047388 2.505218 16 H 3.335595 4.884170 3.647246 2.427784 3.710733 11 12 13 14 15 11 H 0.000000 12 H 2.951484 0.000000 13 H 4.884170 3.710733 0.000000 14 H 4.389114 2.505218 1.793453 0.000000 15 H 3.710733 3.349211 2.951484 2.222859 0.000000 16 H 4.212434 4.389114 2.471945 2.951484 1.793453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183542 1.008125 0.181350 2 6 0 0.000000 1.396791 -0.423374 3 6 0 1.183542 1.008125 0.181350 4 6 0 1.183542 -1.008125 0.181350 5 6 0 0.000000 -1.396791 -0.423374 6 6 0 -1.183542 -1.008125 0.181350 7 1 0 -2.106217 1.235972 -0.320416 8 1 0 0.000000 1.498469 -1.499010 9 1 0 0.000000 -1.498469 -1.499010 10 1 0 -1.252609 -1.111429 1.251944 11 1 0 -2.106217 -1.235972 -0.320416 12 1 0 -1.252609 1.111429 1.251944 13 1 0 2.106217 1.235972 -0.320416 14 1 0 1.252609 1.111429 1.251944 15 1 0 1.252609 -1.111429 1.251944 16 1 0 2.106217 -1.235972 -0.320416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6543778 3.9357398 2.4930208 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8249378913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.597751954 A.U. after 10 cycles Convg = 0.4879D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011286995 -0.012643727 -0.007427572 2 6 -0.008264077 0.013011706 -0.004421275 3 6 0.001227812 -0.011637991 0.014334523 4 6 -0.010239806 0.013244630 0.007883847 5 6 0.004677733 -0.015069641 0.002858652 6 6 -0.000180623 0.012238894 -0.013878247 7 1 -0.000318147 0.001352441 -0.002155293 8 1 0.004289495 -0.002056399 0.002077788 9 1 0.000996194 0.005089460 0.000225265 10 1 0.000306626 -0.003260876 0.001388384 11 1 0.001164153 -0.001863877 -0.001321482 12 1 -0.002403335 0.002619241 -0.000136003 13 1 -0.001797644 0.001500364 0.001045460 14 1 -0.001569996 0.002535922 -0.001938852 15 1 0.001139965 -0.003344194 -0.000414466 16 1 -0.000315344 -0.001715954 0.001879272 ------------------------------------------------------------------- Cartesian Forces: Max 0.015069641 RMS 0.006478849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012308540 RMS 0.003388141 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00578 0.01304 0.01608 0.02131 0.03033 Eigenvalues --- 0.03862 0.04476 0.05325 0.05403 0.05944 Eigenvalues --- 0.06101 0.06547 0.06954 0.07013 0.07023 Eigenvalues --- 0.07907 0.07967 0.08358 0.08359 0.08691 Eigenvalues --- 0.10258 0.10425 0.13803 0.13897 0.16102 Eigenvalues --- 0.16735 0.19309 0.28739 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34671 Eigenvalues --- 0.34847 0.35209 0.37814 0.38231 0.40115 Eigenvalues --- 0.41639 0.476461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21700 0.21700 0.21395 0.21395 0.21395 D40 D37 D16 D12 D38 1 0.21395 0.21091 0.21091 0.21091 0.21091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05981 -0.00310 0.00000 0.00578 2 R2 0.00434 0.00000 0.00000 0.01304 3 R3 0.00346 0.00000 0.00989 0.01608 4 R4 -0.05981 0.00310 0.00000 0.02131 5 R5 0.00000 0.00000 -0.00630 0.03033 6 R6 0.58058 0.00000 0.00000 0.03862 7 R7 -0.00434 0.00000 0.00000 0.04476 8 R8 -0.00346 0.00000 0.00000 0.05325 9 R9 -0.05981 -0.00310 0.00000 0.05403 10 R10 -0.00346 0.00000 0.00000 0.05944 11 R11 -0.00434 0.00000 0.00059 0.06101 12 R12 0.05981 0.00310 0.00000 0.06547 13 R13 0.00000 0.00000 0.00000 0.06954 14 R14 0.00346 0.00000 0.00000 0.07013 15 R15 0.00434 0.00000 0.00328 0.07023 16 R16 -0.58058 0.00000 -0.00191 0.07907 17 A1 -0.05375 0.01020 0.00000 0.07967 18 A2 -0.03028 -0.00792 0.00000 0.08358 19 A3 -0.02600 0.00129 0.00000 0.08359 20 A4 0.00000 0.00000 0.00000 0.08691 21 A5 -0.00900 -0.00672 0.00000 0.10258 22 A6 0.00900 0.00672 -0.00218 0.10425 23 A7 -0.10890 0.00879 0.00000 0.13803 24 A8 0.05375 -0.01020 0.00000 0.13897 25 A9 0.03028 0.00792 -0.00617 0.16102 26 A10 -0.04542 0.00896 0.00000 0.16735 27 A11 -0.01076 -0.01253 0.00000 0.19309 28 A12 0.02600 -0.00129 0.01594 0.28739 29 A13 -0.10890 -0.00879 0.00000 0.34595 30 A14 -0.01076 0.01253 0.00000 0.34595 31 A15 -0.04542 -0.00896 0.00000 0.34595 32 A16 0.03028 -0.00792 0.00000 0.34621 33 A17 0.05375 0.01020 0.00000 0.34621 34 A18 0.02600 0.00129 0.00000 0.34621 35 A19 0.00000 0.00000 0.00173 0.34671 36 A20 0.00900 -0.00672 0.00000 0.34847 37 A21 -0.00900 0.00672 0.00132 0.35209 38 A22 -0.03028 0.00792 -0.01334 0.37814 39 A23 -0.05375 -0.01020 0.00000 0.38231 40 A24 -0.02600 -0.00129 0.00000 0.40115 41 A25 0.10890 -0.00879 0.00000 0.41639 42 A26 0.04542 -0.00896 0.01945 0.47646 43 A27 0.01076 0.01253 0.000001000.00000 44 A28 0.10890 0.00879 0.000001000.00000 45 A29 0.01076 -0.01253 0.000001000.00000 46 A30 0.04542 0.00896 0.000001000.00000 47 D1 -0.16306 -0.08564 0.000001000.00000 48 D2 -0.16023 -0.08353 0.000001000.00000 49 D3 0.00908 -0.09134 0.000001000.00000 50 D4 0.01191 -0.08923 0.000001000.00000 51 D5 -0.05797 -0.09755 0.000001000.00000 52 D6 -0.16306 -0.08564 0.000001000.00000 53 D7 0.00908 -0.09134 0.000001000.00000 54 D8 -0.05514 -0.09544 0.000001000.00000 55 D9 -0.16023 -0.08353 0.000001000.00000 56 D10 0.01191 -0.08923 0.000001000.00000 57 D11 0.00000 0.20482 0.000001000.00000 58 D12 0.00271 0.21091 0.000001000.00000 59 D13 -0.01199 0.20786 0.000001000.00000 60 D14 0.01199 0.20786 0.000001000.00000 61 D15 0.01470 0.21395 0.000001000.00000 62 D16 0.00000 0.21091 0.000001000.00000 63 D17 -0.00271 0.21091 0.000001000.00000 64 D18 0.00000 0.21700 0.000001000.00000 65 D19 -0.01470 0.21395 0.000001000.00000 66 D20 0.05797 -0.09755 0.000001000.00000 67 D21 0.05514 -0.09544 0.000001000.00000 68 D22 -0.00908 -0.09134 0.000001000.00000 69 D23 -0.01191 -0.08923 0.000001000.00000 70 D24 0.16306 -0.08564 0.000001000.00000 71 D25 0.16023 -0.08353 0.000001000.00000 72 D26 -0.00908 -0.09134 0.000001000.00000 73 D27 0.16306 -0.08564 0.000001000.00000 74 D28 -0.01191 -0.08923 0.000001000.00000 75 D29 0.16023 -0.08353 0.000001000.00000 76 D30 -0.05797 -0.09755 0.000001000.00000 77 D31 -0.05514 -0.09544 0.000001000.00000 78 D32 0.00000 0.20482 0.000001000.00000 79 D33 0.00271 0.21091 0.000001000.00000 80 D34 -0.01199 0.20786 0.000001000.00000 81 D35 0.01199 0.20786 0.000001000.00000 82 D36 0.01470 0.21395 0.000001000.00000 83 D37 0.00000 0.21091 0.000001000.00000 84 D38 -0.00271 0.21091 0.000001000.00000 85 D39 0.00000 0.21700 0.000001000.00000 86 D40 -0.01470 0.21395 0.000001000.00000 87 D41 0.05797 -0.09755 0.000001000.00000 88 D42 0.05514 -0.09544 0.000001000.00000 RFO step: Lambda0=5.784952110D-03 Lambda=-7.71957781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03200195 RMS(Int)= 0.00166589 Iteration 2 RMS(Cart)= 0.00154072 RMS(Int)= 0.00112108 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00112108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112108 ClnCor: largest displacement from symmetrization is 1.24D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61679 0.00902 0.00000 0.00221 0.00290 2.61969 R2 2.03092 0.00131 0.00000 0.00036 0.00036 2.03128 R3 2.03671 -0.00116 0.00000 -0.00471 -0.00991 2.02680 R4 2.61679 0.00902 0.00000 0.00231 0.00290 2.61969 R5 2.04172 -0.00286 0.00000 -0.00682 -0.00682 2.03490 R6 3.81016 0.00301 0.00000 0.13673 0.13600 3.94616 R7 2.03092 0.00131 0.00000 0.00036 0.00036 2.03128 R8 2.03671 -0.00116 0.00000 -0.00471 -0.00991 2.02680 R9 2.61679 0.00902 0.00000 0.00221 0.00290 2.61969 R10 2.03671 -0.00116 0.00000 -0.00471 -0.00991 2.02680 R11 2.03092 0.00131 0.00000 0.00036 0.00036 2.03128 R12 2.61679 0.00902 0.00000 0.00231 0.00290 2.61969 R13 2.04172 -0.00286 0.00000 -0.00682 -0.00682 2.03490 R14 2.03671 -0.00116 0.00000 -0.00471 -0.00991 2.02680 R15 2.03092 0.00131 0.00000 0.00036 0.00036 2.03128 R16 3.81016 0.00301 0.00000 0.13673 0.13600 3.94616 A1 2.06053 0.00213 0.00000 0.02168 0.02044 2.08097 A2 2.05066 0.00078 0.00000 0.01820 0.01893 2.06959 A3 1.96973 0.00005 0.00000 0.02271 0.01653 1.98626 A4 2.04994 0.01231 0.00000 0.06139 0.05712 2.10706 A5 2.05012 -0.00494 0.00000 0.00258 0.00030 2.05042 A6 2.05012 -0.00494 0.00000 0.00278 0.00030 2.05042 A7 1.85530 -0.00388 0.00000 -0.03405 -0.03274 1.82255 A8 2.06053 0.00213 0.00000 0.02137 0.02044 2.08097 A9 2.05066 0.00078 0.00000 0.01844 0.01893 2.06959 A10 1.78442 0.00064 0.00000 -0.01347 -0.01301 1.77142 A11 1.66679 -0.00127 0.00000 -0.04828 -0.04659 1.62020 A12 1.96973 0.00005 0.00000 0.02267 0.01653 1.98626 A13 1.85530 -0.00388 0.00000 -0.03432 -0.03274 1.82255 A14 1.66679 -0.00127 0.00000 -0.04790 -0.04659 1.62020 A15 1.78442 0.00064 0.00000 -0.01374 -0.01301 1.77142 A16 2.05066 0.00078 0.00000 0.01820 0.01893 2.06959 A17 2.06053 0.00213 0.00000 0.02168 0.02044 2.08097 A18 1.96973 0.00005 0.00000 0.02271 0.01653 1.98626 A19 2.04994 0.01231 0.00000 0.06139 0.05712 2.10706 A20 2.05012 -0.00494 0.00000 0.00258 0.00030 2.05042 A21 2.05012 -0.00494 0.00000 0.00278 0.00030 2.05042 A22 2.05066 0.00078 0.00000 0.01844 0.01893 2.06959 A23 2.06053 0.00213 0.00000 0.02137 0.02044 2.08097 A24 1.96973 0.00005 0.00000 0.02267 0.01653 1.98626 A25 1.85530 -0.00388 0.00000 -0.03432 -0.03274 1.82255 A26 1.78442 0.00064 0.00000 -0.01374 -0.01301 1.77142 A27 1.66679 -0.00127 0.00000 -0.04790 -0.04659 1.62020 A28 1.85530 -0.00388 0.00000 -0.03405 -0.03274 1.82255 A29 1.66679 -0.00127 0.00000 -0.04828 -0.04659 1.62020 A30 1.78442 0.00064 0.00000 -0.01347 -0.01301 1.77142 D1 -3.05754 0.00049 0.00000 -0.00344 -0.00443 -3.06197 D2 -0.45978 0.00348 0.00000 0.12183 0.12216 -0.33761 D3 0.77029 -0.00388 0.00000 -0.10443 -0.10168 0.66861 D4 -2.91513 -0.00089 0.00000 0.02085 0.02491 -2.89021 D5 1.06847 0.00028 0.00000 0.03022 0.03322 1.10168 D6 3.05754 -0.00049 0.00000 0.00083 0.00443 3.06197 D7 -0.77029 0.00388 0.00000 0.10164 0.10168 -0.66861 D8 -1.52930 -0.00270 0.00000 -0.09499 -0.09338 -1.62268 D9 0.45978 -0.00348 0.00000 -0.12438 -0.12216 0.33761 D10 2.91513 0.00089 0.00000 -0.02357 -0.02491 2.89021 D11 0.00000 0.00000 0.00000 0.00313 0.00000 0.00000 D12 -2.10758 0.00078 0.00000 0.01232 0.00479 -2.10280 D13 2.17114 0.00095 0.00000 0.00504 0.00232 2.17347 D14 -2.17114 -0.00095 0.00000 0.00130 -0.00232 -2.17347 D15 2.00446 -0.00017 0.00000 0.01050 0.00247 2.00692 D16 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D17 2.10758 -0.00078 0.00000 -0.00589 -0.00479 2.10280 D18 0.00000 0.00000 0.00000 0.00331 0.00000 0.00000 D19 -2.00446 0.00017 0.00000 -0.00397 -0.00247 -2.00692 D20 -1.06847 -0.00028 0.00000 -0.03320 -0.03322 -1.10168 D21 1.52930 0.00270 0.00000 0.09208 0.09338 1.62268 D22 0.77029 -0.00388 0.00000 -0.10443 -0.10168 0.66861 D23 -2.91513 -0.00089 0.00000 0.02085 0.02491 -2.89021 D24 -3.05754 0.00049 0.00000 -0.00344 -0.00443 -3.06197 D25 -0.45978 0.00348 0.00000 0.12183 0.12216 -0.33761 D26 -0.77029 0.00388 0.00000 0.10164 0.10168 -0.66861 D27 3.05754 -0.00049 0.00000 0.00083 0.00443 3.06197 D28 2.91513 0.00089 0.00000 -0.02357 -0.02491 2.89021 D29 0.45978 -0.00348 0.00000 -0.12438 -0.12216 0.33761 D30 -1.06847 -0.00028 0.00000 -0.03320 -0.03322 -1.10168 D31 1.52930 0.00270 0.00000 0.09208 0.09338 1.62268 D32 0.00000 0.00000 0.00000 0.00313 0.00000 0.00000 D33 2.10758 -0.00078 0.00000 -0.00589 -0.00479 2.10280 D34 -2.17114 -0.00095 0.00000 0.00130 -0.00232 -2.17347 D35 2.17114 0.00095 0.00000 0.00504 0.00232 2.17347 D36 -2.00446 0.00017 0.00000 -0.00397 -0.00247 -2.00692 D37 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D38 -2.10758 0.00078 0.00000 0.01232 0.00479 -2.10280 D39 0.00000 0.00000 0.00000 0.00331 0.00000 0.00000 D40 2.00446 -0.00017 0.00000 0.01050 0.00247 2.00692 D41 1.06847 0.00028 0.00000 0.03022 0.03322 1.10168 D42 -1.52930 -0.00270 0.00000 -0.09499 -0.09338 -1.62268 Item Value Threshold Converged? Maximum Force 0.012309 0.000450 NO RMS Force 0.003388 0.000300 NO Maximum Displacement 0.126945 0.001800 NO RMS Displacement 0.032266 0.001200 NO Predicted change in Energy=-4.628817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382545 -1.109075 -2.145426 2 6 0 0.537653 -1.639556 -1.182863 3 6 0 0.372314 -1.008071 0.040112 4 6 0 -0.478460 0.837953 -0.438459 5 6 0 -0.594508 0.817023 -1.819717 6 6 0 0.531770 0.736949 -2.623997 7 1 0 1.436720 -1.576908 -3.111669 8 1 0 -0.254856 -2.286307 -1.519298 9 1 0 -1.526968 0.473944 -2.234877 10 1 0 1.410602 1.277717 -2.331496 11 1 0 0.411404 0.647838 -3.688421 12 1 0 2.304533 -0.661950 -1.828648 13 1 0 -0.343705 -1.398898 0.740111 14 1 0 1.226832 -0.554199 0.502856 15 1 0 0.332901 1.385468 0.000009 16 1 0 -1.369020 0.825848 0.163359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386283 0.000000 3 C 2.409844 1.386283 0.000000 4 C 3.188730 2.779330 2.088217 0.000000 5 C 2.779330 2.778876 2.779330 1.386283 0.000000 6 C 2.088217 2.779330 3.188730 2.409844 1.386283 7 H 1.074908 2.128976 3.374946 4.079893 3.394986 8 H 2.111632 1.076821 2.111632 3.313490 3.136284 9 H 3.313490 3.136284 3.313490 2.111632 1.076821 10 H 2.394198 3.254517 3.453605 2.710265 2.120052 11 H 2.531934 3.394986 4.079893 3.374946 2.128976 12 H 1.072536 2.120052 2.710265 3.453605 3.254517 13 H 3.374946 2.128976 1.074908 2.531934 3.394986 14 H 2.710265 2.120052 1.072536 2.394198 3.254517 15 H 3.453605 3.254517 2.394198 1.072536 2.120052 16 H 4.079893 3.394986 2.531934 1.074908 2.128976 6 7 8 9 10 6 C 0.000000 7 H 2.531934 0.000000 8 H 3.313490 2.429057 0.000000 9 H 2.111632 3.709205 3.122389 0.000000 10 H 1.072536 2.959432 4.016924 3.047082 0.000000 11 H 1.074908 2.516627 3.709205 2.429057 1.798997 12 H 2.394198 1.798997 3.047082 4.016924 2.194146 13 H 4.079893 4.247094 2.429057 3.709205 4.435834 14 H 3.453605 3.762284 3.047082 4.016924 3.379828 15 H 2.710265 4.435834 4.016924 3.047082 2.570790 16 H 3.374946 4.936721 3.709205 2.429057 3.762284 11 12 13 14 15 11 H 0.000000 12 H 2.959432 0.000000 13 H 4.936721 3.762284 0.000000 14 H 4.435834 2.570790 1.798997 0.000000 15 H 3.762284 3.379828 2.959432 2.194146 0.000000 16 H 4.247094 4.435834 2.516627 2.959432 1.798997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204922 1.044109 0.178384 2 6 0 0.000000 1.389438 -0.413807 3 6 0 1.204922 1.044109 0.178384 4 6 0 1.204922 -1.044109 0.178384 5 6 0 0.000000 -1.389438 -0.413807 6 6 0 -1.204922 -1.044109 0.178384 7 1 0 -2.123547 1.258313 -0.337049 8 1 0 0.000000 1.561194 -1.476843 9 1 0 0.000000 -1.561194 -1.476843 10 1 0 -1.285395 -1.097073 1.246585 11 1 0 -2.123547 -1.258313 -0.337049 12 1 0 -1.285395 1.097073 1.246585 13 1 0 2.123547 1.258313 -0.337049 14 1 0 1.285395 1.097073 1.246585 15 1 0 1.285395 -1.097073 1.246585 16 1 0 2.123547 -1.258313 -0.337049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415890 3.8414721 2.4141973 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6864851946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602258773 A.U. after 10 cycles Convg = 0.4190D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000096937 -0.005940059 0.000045722 2 6 0.000130222 0.004169029 -0.000132479 3 6 -0.000111108 -0.005919258 0.000495807 4 6 -0.004430618 0.003453284 -0.001933970 5 6 0.003114799 -0.002306955 0.001546382 6 6 -0.004222573 0.003432483 -0.002384056 7 1 -0.000618612 0.000039104 0.000059961 8 1 0.000404999 0.000069688 0.000183984 9 1 0.000286390 0.000327049 0.000117265 10 1 0.001690841 -0.000051103 0.001618614 11 1 -0.000396276 -0.000443322 0.000185027 12 1 0.000790449 0.001902582 0.001112132 13 1 -0.000354218 0.000012670 -0.000512029 14 1 0.001425130 0.001839125 -0.000260939 15 1 0.002325522 -0.000114559 0.000245542 16 1 -0.000131883 -0.000469757 -0.000386963 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940059 RMS 0.002040712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002164613 RMS 0.000761332 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00581 0.01356 0.01725 0.01989 0.02465 Eigenvalues --- 0.03991 0.04183 0.05301 0.05420 0.06129 Eigenvalues --- 0.06257 0.06463 0.06739 0.06790 0.06874 Eigenvalues --- 0.07738 0.07857 0.08229 0.08296 0.08657 Eigenvalues --- 0.09999 0.10171 0.14684 0.14724 0.15374 Eigenvalues --- 0.16205 0.19327 0.27521 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34673 Eigenvalues --- 0.34847 0.35266 0.36986 0.38223 0.40236 Eigenvalues --- 0.41796 0.478371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21735 0.21735 0.21433 0.21433 0.21433 D36 D16 D37 D12 D38 1 0.21433 0.21131 0.21131 0.21054 0.21054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05968 -0.00299 0.00000 0.00581 2 R2 0.00434 0.00000 0.00000 0.01356 3 R3 0.00346 0.00000 0.00372 0.01725 4 R4 -0.05968 0.00299 0.00000 0.01989 5 R5 0.00000 0.00000 -0.00068 0.02465 6 R6 0.58139 0.00000 0.00000 0.03991 7 R7 -0.00434 0.00000 0.00000 0.04183 8 R8 -0.00346 0.00000 0.00000 0.05301 9 R9 -0.05968 -0.00299 0.00000 0.05420 10 R10 -0.00346 0.00000 0.00000 0.06129 11 R11 -0.00434 0.00000 0.00029 0.06257 12 R12 0.05968 0.00299 0.00000 0.06463 13 R13 0.00000 0.00000 0.00000 0.06739 14 R14 0.00346 0.00000 0.00145 0.06790 15 R15 0.00434 0.00000 0.00000 0.06874 16 R16 -0.58139 0.00000 0.00028 0.07738 17 A1 -0.04875 0.01054 0.00000 0.07857 18 A2 -0.02341 -0.00883 0.00000 0.08229 19 A3 -0.02113 0.00119 0.00000 0.08296 20 A4 0.00000 0.00000 0.00000 0.08657 21 A5 -0.00961 -0.00496 0.00000 0.09999 22 A6 0.00961 0.00496 -0.00016 0.10171 23 A7 -0.10872 0.00855 0.00000 0.14684 24 A8 0.04875 -0.01054 0.00000 0.14724 25 A9 0.02341 0.00883 0.00074 0.15374 26 A10 -0.04543 0.00964 0.00000 0.16205 27 A11 -0.00829 -0.01306 0.00000 0.19327 28 A12 0.02113 -0.00119 0.00349 0.27521 29 A13 -0.10872 -0.00855 0.00000 0.34595 30 A14 -0.00829 0.01306 0.00000 0.34595 31 A15 -0.04543 -0.00964 0.00000 0.34595 32 A16 0.02341 -0.00883 0.00000 0.34621 33 A17 0.04875 0.01054 0.00000 0.34621 34 A18 0.02113 0.00119 0.00000 0.34621 35 A19 0.00000 0.00000 -0.00039 0.34673 36 A20 0.00961 -0.00496 0.00000 0.34847 37 A21 -0.00961 0.00496 0.00310 0.35266 38 A22 -0.02341 0.00883 0.00020 0.36986 39 A23 -0.04875 -0.01054 0.00000 0.38223 40 A24 -0.02113 -0.00119 0.00000 0.40236 41 A25 0.10872 -0.00855 0.00000 0.41796 42 A26 0.04543 -0.00964 -0.00345 0.47837 43 A27 0.00829 0.01306 0.000001000.00000 44 A28 0.10872 0.00855 0.000001000.00000 45 A29 0.00829 -0.01306 0.000001000.00000 46 A30 0.04543 0.00964 0.000001000.00000 47 D1 -0.16460 -0.08501 0.000001000.00000 48 D2 -0.16239 -0.08387 0.000001000.00000 49 D3 0.01211 -0.09065 0.000001000.00000 50 D4 0.01432 -0.08951 0.000001000.00000 51 D5 -0.05517 -0.09781 0.000001000.00000 52 D6 -0.16460 -0.08501 0.000001000.00000 53 D7 0.01211 -0.09065 0.000001000.00000 54 D8 -0.05296 -0.09667 0.000001000.00000 55 D9 -0.16239 -0.08387 0.000001000.00000 56 D10 0.01432 -0.08951 0.000001000.00000 57 D11 0.00000 0.20374 0.000001000.00000 58 D12 0.00075 0.21054 0.000001000.00000 59 D13 -0.01221 0.20752 0.000001000.00000 60 D14 0.01221 0.20752 0.000001000.00000 61 D15 0.01296 0.21433 0.000001000.00000 62 D16 0.00000 0.21131 0.000001000.00000 63 D17 -0.00075 0.21054 0.000001000.00000 64 D18 0.00000 0.21735 0.000001000.00000 65 D19 -0.01296 0.21433 0.000001000.00000 66 D20 0.05517 -0.09781 0.000001000.00000 67 D21 0.05296 -0.09667 0.000001000.00000 68 D22 -0.01211 -0.09065 0.000001000.00000 69 D23 -0.01432 -0.08951 0.000001000.00000 70 D24 0.16460 -0.08501 0.000001000.00000 71 D25 0.16239 -0.08387 0.000001000.00000 72 D26 -0.01211 -0.09065 0.000001000.00000 73 D27 0.16460 -0.08501 0.000001000.00000 74 D28 -0.01432 -0.08951 0.000001000.00000 75 D29 0.16239 -0.08387 0.000001000.00000 76 D30 -0.05517 -0.09781 0.000001000.00000 77 D31 -0.05296 -0.09667 0.000001000.00000 78 D32 0.00000 0.20374 0.000001000.00000 79 D33 0.00075 0.21054 0.000001000.00000 80 D34 -0.01221 0.20752 0.000001000.00000 81 D35 0.01221 0.20752 0.000001000.00000 82 D36 0.01296 0.21433 0.000001000.00000 83 D37 0.00000 0.21131 0.000001000.00000 84 D38 -0.00075 0.21054 0.000001000.00000 85 D39 0.00000 0.21735 0.000001000.00000 86 D40 -0.01296 0.21433 0.000001000.00000 87 D41 0.05517 -0.09781 0.000001000.00000 88 D42 0.05296 -0.09667 0.000001000.00000 RFO step: Lambda0=5.807789063D-03 Lambda=-9.12855408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01155907 RMS(Int)= 0.00023493 Iteration 2 RMS(Cart)= 0.00018915 RMS(Int)= 0.00017605 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017605 ClnCor: largest displacement from symmetrization is 3.56D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61969 -0.00167 0.00000 -0.01041 -0.01022 2.60948 R2 2.03128 -0.00010 0.00000 -0.00204 -0.00204 2.02924 R3 2.02680 0.00180 0.00000 0.00293 0.00141 2.02821 R4 2.61969 -0.00167 0.00000 -0.01038 -0.01022 2.60948 R5 2.03490 -0.00040 0.00000 -0.00052 -0.00052 2.03438 R6 3.94616 0.00216 0.00000 0.07868 0.07847 4.02463 R7 2.03128 -0.00010 0.00000 -0.00204 -0.00204 2.02924 R8 2.02680 0.00180 0.00000 0.00293 0.00141 2.02821 R9 2.61969 -0.00167 0.00000 -0.01041 -0.01022 2.60948 R10 2.02680 0.00180 0.00000 0.00293 0.00141 2.02821 R11 2.03128 -0.00010 0.00000 -0.00204 -0.00204 2.02924 R12 2.61969 -0.00167 0.00000 -0.01038 -0.01022 2.60948 R13 2.03490 -0.00040 0.00000 -0.00052 -0.00052 2.03438 R14 2.02680 0.00180 0.00000 0.00293 0.00141 2.02821 R15 2.03128 -0.00010 0.00000 -0.00204 -0.00204 2.02924 R16 3.94616 0.00216 0.00000 0.07868 0.07847 4.02463 A1 2.08097 0.00005 0.00000 0.00580 0.00554 2.08650 A2 2.06959 -0.00006 0.00000 0.00461 0.00509 2.07468 A3 1.98626 0.00050 0.00000 0.01466 0.01298 1.99924 A4 2.10706 0.00147 0.00000 0.00986 0.00893 2.11599 A5 2.05042 -0.00063 0.00000 0.00450 0.00438 2.05480 A6 2.05042 -0.00063 0.00000 0.00454 0.00438 2.05480 A7 1.82255 -0.00038 0.00000 -0.01399 -0.01391 1.80865 A8 2.08097 0.00005 0.00000 0.00571 0.00554 2.08650 A9 2.06959 -0.00006 0.00000 0.00468 0.00509 2.07468 A10 1.77142 0.00017 0.00000 -0.00981 -0.00963 1.76179 A11 1.62020 -0.00064 0.00000 -0.02029 -0.01980 1.60040 A12 1.98626 0.00050 0.00000 0.01465 0.01298 1.99924 A13 1.82255 -0.00038 0.00000 -0.01406 -0.01391 1.80865 A14 1.62020 -0.00064 0.00000 -0.02017 -0.01980 1.60040 A15 1.77142 0.00017 0.00000 -0.00990 -0.00963 1.76179 A16 2.06959 -0.00006 0.00000 0.00461 0.00509 2.07468 A17 2.08097 0.00005 0.00000 0.00580 0.00554 2.08650 A18 1.98626 0.00050 0.00000 0.01466 0.01298 1.99924 A19 2.10706 0.00147 0.00000 0.00986 0.00893 2.11599 A20 2.05042 -0.00063 0.00000 0.00450 0.00438 2.05480 A21 2.05042 -0.00063 0.00000 0.00454 0.00438 2.05480 A22 2.06959 -0.00006 0.00000 0.00468 0.00509 2.07468 A23 2.08097 0.00005 0.00000 0.00571 0.00554 2.08650 A24 1.98626 0.00050 0.00000 0.01465 0.01298 1.99924 A25 1.82255 -0.00038 0.00000 -0.01406 -0.01391 1.80865 A26 1.77142 0.00017 0.00000 -0.00990 -0.00963 1.76179 A27 1.62020 -0.00064 0.00000 -0.02017 -0.01980 1.60040 A28 1.82255 -0.00038 0.00000 -0.01399 -0.01391 1.80865 A29 1.62020 -0.00064 0.00000 -0.02029 -0.01980 1.60040 A30 1.77142 0.00017 0.00000 -0.00981 -0.00963 1.76179 D1 -3.06197 0.00010 0.00000 -0.00463 -0.00485 -3.06683 D2 -0.33761 0.00047 0.00000 0.04616 0.04620 -0.29142 D3 0.66861 -0.00096 0.00000 -0.05508 -0.05421 0.61440 D4 -2.89021 -0.00059 0.00000 -0.00429 -0.00317 -2.89338 D5 1.10168 -0.00006 0.00000 0.02323 0.02397 1.12566 D6 3.06197 -0.00010 0.00000 0.00389 0.00485 3.06683 D7 -0.66861 0.00096 0.00000 0.05429 0.05421 -0.61440 D8 -1.62268 -0.00043 0.00000 -0.02756 -0.02708 -1.64975 D9 0.33761 -0.00047 0.00000 -0.04689 -0.04620 0.29142 D10 2.89021 0.00059 0.00000 0.00350 0.00317 2.89338 D11 0.00000 0.00000 0.00000 0.00089 0.00000 0.00000 D12 -2.10280 0.00035 0.00000 0.00558 0.00352 -2.09927 D13 2.17347 -0.00003 0.00000 -0.00307 -0.00380 2.16967 D14 -2.17347 0.00003 0.00000 0.00488 0.00380 -2.16967 D15 2.00692 0.00038 0.00000 0.00957 0.00733 2.01425 D16 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 D17 2.10280 -0.00035 0.00000 -0.00374 -0.00352 2.09927 D18 0.00000 0.00000 0.00000 0.00095 0.00000 0.00000 D19 -2.00692 -0.00038 0.00000 -0.00770 -0.00733 -2.01425 D20 -1.10168 0.00006 0.00000 -0.02408 -0.02397 -1.12566 D21 1.62268 0.00043 0.00000 0.02671 0.02708 1.64975 D22 0.66861 -0.00096 0.00000 -0.05508 -0.05421 0.61440 D23 -2.89021 -0.00059 0.00000 -0.00429 -0.00317 -2.89338 D24 -3.06197 0.00010 0.00000 -0.00463 -0.00485 -3.06683 D25 -0.33761 0.00047 0.00000 0.04616 0.04620 -0.29142 D26 -0.66861 0.00096 0.00000 0.05429 0.05421 -0.61440 D27 3.06197 -0.00010 0.00000 0.00389 0.00485 3.06683 D28 2.89021 0.00059 0.00000 0.00350 0.00317 2.89338 D29 0.33761 -0.00047 0.00000 -0.04689 -0.04620 0.29142 D30 -1.10168 0.00006 0.00000 -0.02408 -0.02397 -1.12566 D31 1.62268 0.00043 0.00000 0.02671 0.02708 1.64975 D32 0.00000 0.00000 0.00000 0.00089 0.00000 0.00000 D33 2.10280 -0.00035 0.00000 -0.00374 -0.00352 2.09927 D34 -2.17347 0.00003 0.00000 0.00488 0.00380 -2.16967 D35 2.17347 -0.00003 0.00000 -0.00307 -0.00380 2.16967 D36 -2.00692 -0.00038 0.00000 -0.00770 -0.00733 -2.01425 D37 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 D38 -2.10280 0.00035 0.00000 0.00558 0.00352 -2.09927 D39 0.00000 0.00000 0.00000 0.00095 0.00000 0.00000 D40 2.00692 0.00038 0.00000 0.00957 0.00733 2.01425 D41 1.10168 -0.00006 0.00000 0.02323 0.02397 1.12566 D42 -1.62268 -0.00043 0.00000 -0.02756 -0.02708 -1.64975 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.035212 0.001800 NO RMS Displacement 0.011498 0.001200 NO Predicted change in Energy=-4.712404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390575 -1.127206 -2.139042 2 6 0 0.536571 -1.641055 -1.183294 3 6 0 0.381739 -1.026341 0.043479 4 6 0 -0.485953 0.856393 -0.444609 5 6 0 -0.596230 0.816914 -1.820508 6 6 0 0.522883 0.755528 -2.627130 7 1 0 1.438693 -1.586896 -3.108308 8 1 0 -0.245162 -2.303215 -1.514036 9 1 0 -1.533655 0.492577 -2.238829 10 1 0 1.409582 1.278728 -2.323884 11 1 0 0.404900 0.656244 -3.689829 12 1 0 2.303159 -0.660169 -1.821236 13 1 0 -0.340220 -1.409037 0.740203 14 1 0 1.231640 -0.553037 0.496895 15 1 0 0.338063 1.385861 -0.005753 16 1 0 -1.374013 0.834103 0.158682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380876 0.000000 3 C 2.406517 1.380876 0.000000 4 C 3.213586 2.797939 2.129744 0.000000 5 C 2.797939 2.780448 2.797939 1.380876 0.000000 6 C 2.129744 2.797939 3.213586 2.406517 1.380876 7 H 1.073828 2.126602 3.371222 4.095024 3.402593 8 H 2.109329 1.076547 2.109329 3.344365 3.154739 9 H 3.344365 3.154739 3.344365 2.109329 1.076547 10 H 2.413099 3.253956 3.460377 2.702424 2.118948 11 H 2.560701 3.402593 4.095024 3.371222 2.126602 12 H 1.073281 2.118948 2.702424 3.460377 3.253956 13 H 3.371222 2.126602 1.073828 2.560701 3.402593 14 H 2.702424 2.118948 1.073281 2.413099 3.253956 15 H 3.460377 3.253956 2.413099 1.073281 2.118948 16 H 4.095024 3.402593 2.560701 1.073828 2.126602 6 7 8 9 10 6 C 0.000000 7 H 2.560701 0.000000 8 H 3.344365 2.426970 0.000000 9 H 2.109329 3.730289 3.162593 0.000000 10 H 1.073281 2.971191 4.027946 3.047607 0.000000 11 H 1.073828 2.537434 3.730289 2.426970 1.806289 12 H 2.413099 1.806289 3.047607 4.027946 2.193276 13 H 4.095024 4.243490 2.426970 3.730289 4.435597 14 H 3.460377 3.756225 3.047607 4.027946 3.368059 15 H 2.702424 4.435597 4.027946 3.047607 2.556044 16 H 3.371222 4.944267 3.730289 2.426970 3.756225 11 12 13 14 15 11 H 0.000000 12 H 2.971191 0.000000 13 H 4.944267 3.756225 0.000000 14 H 4.435597 2.556044 1.806289 0.000000 15 H 3.756225 3.368059 2.971191 2.193276 0.000000 16 H 4.243490 4.435597 2.537434 2.971191 1.806289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203259 1.064872 0.178872 2 6 0 0.000000 1.390224 -0.415379 3 6 0 1.203259 1.064872 0.178872 4 6 0 1.203259 -1.064872 0.178872 5 6 0 0.000000 -1.390224 -0.415379 6 6 0 -1.203259 -1.064872 0.178872 7 1 0 -2.121745 1.268717 -0.338754 8 1 0 0.000000 1.581297 -1.474833 9 1 0 0.000000 -1.581297 -1.474833 10 1 0 -1.278022 -1.096638 1.249075 11 1 0 -2.121745 -1.268717 -0.338754 12 1 0 -1.278022 1.096638 1.249075 13 1 0 2.121745 1.268717 -0.338754 14 1 0 1.278022 1.096638 1.249075 15 1 0 1.278022 -1.096638 1.249075 16 1 0 2.121745 -1.268717 -0.338754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514886 3.7714932 2.3903949 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1441649419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602727690 A.U. after 9 cycles Convg = 0.6049D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000056473 -0.001224204 -0.001755036 2 6 0.000772160 -0.000432516 0.000376908 3 6 -0.001340891 -0.001084493 0.001268031 4 6 -0.001913731 0.000158463 0.000945802 5 6 0.000133884 0.000952427 0.000017869 6 6 -0.000516366 0.000018752 -0.002077265 7 1 0.000234398 -0.000292684 -0.000126916 8 1 -0.000298943 0.000948821 -0.000182031 9 1 0.000517754 -0.000823262 0.000277371 10 1 0.000734740 -0.000002867 0.000549118 11 1 -0.000030545 0.000282192 -0.000275950 12 1 0.000386216 0.000753367 0.000353069 13 1 0.000045223 -0.000273770 0.000282345 14 1 0.000545412 0.000737451 0.000008663 15 1 0.000893936 -0.000018784 0.000204713 16 1 -0.000219720 0.000301106 0.000133312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077265 RMS 0.000739041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001615744 RMS 0.000483716 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00577 0.01382 0.01727 0.01948 0.02255 Eigenvalues --- 0.04043 0.04091 0.05255 0.05438 0.06237 Eigenvalues --- 0.06391 0.06407 0.06603 0.06724 0.06833 Eigenvalues --- 0.07652 0.07853 0.08201 0.08285 0.08661 Eigenvalues --- 0.09862 0.10048 0.14690 0.14964 0.14985 Eigenvalues --- 0.15973 0.19230 0.26620 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34672 Eigenvalues --- 0.34847 0.35245 0.36730 0.38276 0.40249 Eigenvalues --- 0.41843 0.479631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21787 0.21787 0.21488 0.21488 0.21488 D19 D37 D16 D38 D12 1 0.21488 0.21188 0.21188 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05984 -0.00299 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01382 3 R3 0.00346 0.00000 0.00041 0.01727 4 R4 -0.05984 0.00299 0.00000 0.01948 5 R5 0.00000 0.00000 0.00050 0.02255 6 R6 0.58088 0.00000 0.00000 0.04043 7 R7 -0.00433 0.00000 0.00000 0.04091 8 R8 -0.00346 0.00000 0.00000 0.05255 9 R9 -0.05984 -0.00299 0.00000 0.05438 10 R10 -0.00346 0.00000 0.00000 0.06237 11 R11 -0.00433 0.00000 0.00020 0.06391 12 R12 0.05984 0.00299 0.00000 0.06407 13 R13 0.00000 0.00000 0.00000 0.06603 14 R14 0.00346 0.00000 0.00071 0.06724 15 R15 0.00433 0.00000 0.00000 0.06833 16 R16 -0.58088 0.00000 -0.00014 0.07652 17 A1 -0.04607 0.01062 0.00000 0.07853 18 A2 -0.02029 -0.00907 0.00000 0.08201 19 A3 -0.01904 0.00117 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08661 21 A5 -0.01027 -0.00432 0.00000 0.09862 22 A6 0.01027 0.00432 -0.00025 0.10048 23 A7 -0.10897 0.00867 0.00069 0.14690 24 A8 0.04607 -0.01062 0.00000 0.14964 25 A9 0.02029 0.00907 0.00000 0.14985 26 A10 -0.04480 0.00990 0.00000 0.15973 27 A11 -0.00805 -0.01327 0.00000 0.19230 28 A12 0.01904 -0.00117 0.00300 0.26620 29 A13 -0.10897 -0.00867 0.00000 0.34595 30 A14 -0.00805 0.01327 0.00000 0.34595 31 A15 -0.04480 -0.00990 0.00000 0.34595 32 A16 0.02029 -0.00907 0.00000 0.34621 33 A17 0.04607 0.01062 0.00000 0.34621 34 A18 0.01904 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00017 0.34672 36 A20 0.01027 -0.00432 0.00000 0.34847 37 A21 -0.01027 0.00432 -0.00172 0.35245 38 A22 -0.02029 0.00907 -0.00027 0.36730 39 A23 -0.04607 -0.01062 0.00000 0.38276 40 A24 -0.01904 -0.00117 0.00000 0.40249 41 A25 0.10897 -0.00867 0.00000 0.41843 42 A26 0.04480 -0.00990 0.00264 0.47963 43 A27 0.00805 0.01327 0.000001000.00000 44 A28 0.10897 0.00867 0.000001000.00000 45 A29 0.00805 -0.01327 0.000001000.00000 46 A30 0.04480 0.00990 0.000001000.00000 47 D1 -0.16558 -0.08394 0.000001000.00000 48 D2 -0.16351 -0.08307 0.000001000.00000 49 D3 0.01278 -0.08975 0.000001000.00000 50 D4 0.01485 -0.08888 0.000001000.00000 51 D5 -0.05537 -0.09727 0.000001000.00000 52 D6 -0.16558 -0.08394 0.000001000.00000 53 D7 0.01278 -0.08975 0.000001000.00000 54 D8 -0.05330 -0.09640 0.000001000.00000 55 D9 -0.16351 -0.08307 0.000001000.00000 56 D10 0.01485 -0.08888 0.000001000.00000 57 D11 0.00000 0.20380 0.000001000.00000 58 D12 0.00038 0.21083 0.000001000.00000 59 D13 -0.01174 0.20784 0.000001000.00000 60 D14 0.01174 0.20784 0.000001000.00000 61 D15 0.01212 0.21488 0.000001000.00000 62 D16 0.00000 0.21188 0.000001000.00000 63 D17 -0.00038 0.21083 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 -0.01212 0.21488 0.000001000.00000 66 D20 0.05537 -0.09727 0.000001000.00000 67 D21 0.05330 -0.09640 0.000001000.00000 68 D22 -0.01278 -0.08975 0.000001000.00000 69 D23 -0.01485 -0.08888 0.000001000.00000 70 D24 0.16558 -0.08394 0.000001000.00000 71 D25 0.16351 -0.08307 0.000001000.00000 72 D26 -0.01278 -0.08975 0.000001000.00000 73 D27 0.16558 -0.08394 0.000001000.00000 74 D28 -0.01485 -0.08888 0.000001000.00000 75 D29 0.16351 -0.08307 0.000001000.00000 76 D30 -0.05537 -0.09727 0.000001000.00000 77 D31 -0.05330 -0.09640 0.000001000.00000 78 D32 0.00000 0.20380 0.000001000.00000 79 D33 0.00038 0.21083 0.000001000.00000 80 D34 -0.01174 0.20784 0.000001000.00000 81 D35 0.01174 0.20784 0.000001000.00000 82 D36 0.01212 0.21488 0.000001000.00000 83 D37 0.00000 0.21188 0.000001000.00000 84 D38 -0.00038 0.21083 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 -0.01212 0.21488 0.000001000.00000 87 D41 0.05537 -0.09727 0.000001000.00000 88 D42 0.05330 -0.09640 0.000001000.00000 RFO step: Lambda0=5.769602142D-03 Lambda=-9.02513860D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313774 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 ClnCor: largest displacement from symmetrization is 3.45D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60948 0.00131 0.00000 0.00250 0.00232 2.61179 R2 2.02924 0.00025 0.00000 0.00046 0.00046 2.02970 R3 2.02821 0.00076 0.00000 0.00223 0.00372 2.03192 R4 2.60948 0.00131 0.00000 0.00248 0.00232 2.61179 R5 2.03438 -0.00031 0.00000 -0.00021 -0.00021 2.03416 R6 4.02463 0.00049 0.00000 0.01073 0.01093 4.03556 R7 2.02924 0.00025 0.00000 0.00046 0.00046 2.02970 R8 2.02821 0.00076 0.00000 0.00223 0.00372 2.03192 R9 2.60948 0.00131 0.00000 0.00250 0.00232 2.61179 R10 2.02821 0.00076 0.00000 0.00223 0.00372 2.03192 R11 2.02924 0.00025 0.00000 0.00046 0.00046 2.02970 R12 2.60948 0.00131 0.00000 0.00248 0.00232 2.61179 R13 2.03438 -0.00031 0.00000 -0.00021 -0.00021 2.03416 R14 2.02821 0.00076 0.00000 0.00223 0.00372 2.03192 R15 2.02924 0.00025 0.00000 0.00046 0.00046 2.02970 R16 4.02463 0.00049 0.00000 0.01073 0.01093 4.03556 A1 2.08650 0.00010 0.00000 0.00150 0.00145 2.08795 A2 2.07468 -0.00004 0.00000 0.00046 -0.00044 2.07424 A3 1.99924 0.00004 0.00000 0.00235 0.00365 2.00289 A4 2.11599 0.00162 0.00000 0.00515 0.00570 2.12169 A5 2.05480 -0.00081 0.00000 -0.00252 -0.00283 2.05197 A6 2.05480 -0.00081 0.00000 -0.00256 -0.00283 2.05197 A7 1.80865 -0.00035 0.00000 -0.00279 -0.00277 1.80587 A8 2.08650 0.00010 0.00000 0.00159 0.00145 2.08795 A9 2.07468 -0.00004 0.00000 0.00039 -0.00044 2.07424 A10 1.76179 0.00032 0.00000 -0.00114 -0.00132 1.76046 A11 1.60040 -0.00016 0.00000 -0.00448 -0.00496 1.59544 A12 1.99924 0.00004 0.00000 0.00236 0.00365 2.00289 A13 1.80865 -0.00035 0.00000 -0.00272 -0.00277 1.80587 A14 1.60040 -0.00016 0.00000 -0.00459 -0.00496 1.59544 A15 1.76179 0.00032 0.00000 -0.00105 -0.00132 1.76046 A16 2.07468 -0.00004 0.00000 0.00046 -0.00044 2.07424 A17 2.08650 0.00010 0.00000 0.00150 0.00145 2.08795 A18 1.99924 0.00004 0.00000 0.00235 0.00365 2.00289 A19 2.11599 0.00162 0.00000 0.00515 0.00570 2.12169 A20 2.05480 -0.00081 0.00000 -0.00252 -0.00283 2.05197 A21 2.05480 -0.00081 0.00000 -0.00256 -0.00283 2.05197 A22 2.07468 -0.00004 0.00000 0.00039 -0.00044 2.07424 A23 2.08650 0.00010 0.00000 0.00159 0.00145 2.08795 A24 1.99924 0.00004 0.00000 0.00236 0.00365 2.00289 A25 1.80865 -0.00035 0.00000 -0.00272 -0.00277 1.80587 A26 1.76179 0.00032 0.00000 -0.00105 -0.00132 1.76046 A27 1.60040 -0.00016 0.00000 -0.00459 -0.00496 1.59544 A28 1.80865 -0.00035 0.00000 -0.00279 -0.00277 1.80587 A29 1.60040 -0.00016 0.00000 -0.00448 -0.00496 1.59544 A30 1.76179 0.00032 0.00000 -0.00114 -0.00132 1.76046 D1 -3.06683 -0.00003 0.00000 0.00004 0.00029 -3.06653 D2 -0.29142 -0.00025 0.00000 -0.00032 -0.00025 -0.29167 D3 0.61440 -0.00024 0.00000 -0.00940 -0.01033 0.60407 D4 -2.89338 -0.00046 0.00000 -0.00976 -0.01087 -2.90425 D5 1.12566 -0.00017 0.00000 0.00328 0.00261 1.12826 D6 3.06683 0.00003 0.00000 0.00067 -0.00029 3.06653 D7 -0.61440 0.00024 0.00000 0.01016 0.01033 -0.60407 D8 -1.64975 0.00005 0.00000 0.00363 0.00315 -1.64660 D9 0.29142 0.00025 0.00000 0.00102 0.00025 0.29167 D10 2.89338 0.00046 0.00000 0.01051 0.01087 2.90425 D11 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 D12 -2.09927 0.00015 0.00000 0.00050 0.00240 -2.09687 D13 2.16967 0.00011 0.00000 -0.00074 -0.00006 2.16960 D14 -2.16967 -0.00011 0.00000 -0.00102 0.00006 -2.16960 D15 2.01425 0.00004 0.00000 0.00034 0.00246 2.01671 D16 0.00000 0.00000 0.00000 -0.00090 0.00000 0.00000 D17 2.09927 -0.00015 0.00000 -0.00228 -0.00240 2.09687 D18 0.00000 0.00000 0.00000 -0.00092 0.00000 0.00000 D19 -2.01425 -0.00004 0.00000 -0.00216 -0.00246 -2.01671 D20 -1.12566 0.00017 0.00000 -0.00245 -0.00261 -1.12826 D21 1.64975 -0.00005 0.00000 -0.00282 -0.00315 1.64660 D22 0.61440 -0.00024 0.00000 -0.00940 -0.01033 0.60407 D23 -2.89338 -0.00046 0.00000 -0.00976 -0.01087 -2.90425 D24 -3.06683 -0.00003 0.00000 0.00004 0.00029 -3.06653 D25 -0.29142 -0.00025 0.00000 -0.00032 -0.00025 -0.29167 D26 -0.61440 0.00024 0.00000 0.01016 0.01033 -0.60407 D27 3.06683 0.00003 0.00000 0.00067 -0.00029 3.06653 D28 2.89338 0.00046 0.00000 0.01051 0.01087 2.90425 D29 0.29142 0.00025 0.00000 0.00102 0.00025 0.29167 D30 -1.12566 0.00017 0.00000 -0.00245 -0.00261 -1.12826 D31 1.64975 -0.00005 0.00000 -0.00282 -0.00315 1.64660 D32 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 D33 2.09927 -0.00015 0.00000 -0.00228 -0.00240 2.09687 D34 -2.16967 -0.00011 0.00000 -0.00102 0.00006 -2.16960 D35 2.16967 0.00011 0.00000 -0.00074 -0.00006 2.16960 D36 -2.01425 -0.00004 0.00000 -0.00216 -0.00246 -2.01671 D37 0.00000 0.00000 0.00000 -0.00090 0.00000 0.00000 D38 -2.09927 0.00015 0.00000 0.00050 0.00240 -2.09687 D39 0.00000 0.00000 0.00000 -0.00092 0.00000 0.00000 D40 2.01425 0.00004 0.00000 0.00034 0.00246 2.01671 D41 1.12566 -0.00017 0.00000 0.00328 0.00261 1.12826 D42 -1.64975 0.00005 0.00000 0.00363 0.00315 -1.64660 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.008988 0.001800 NO RMS Displacement 0.003173 0.001200 NO Predicted change in Energy=-4.253320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392618 -1.130113 -2.141269 2 6 0 0.537059 -1.640167 -1.183110 3 6 0 0.381269 -1.028996 0.046689 4 6 0 -0.488780 0.858850 -0.442724 5 6 0 -0.595298 0.816840 -1.820074 6 6 0 0.522569 0.757733 -2.630682 7 1 0 1.438286 -1.589538 -3.111048 8 1 0 -0.247208 -2.298459 -1.515201 9 1 0 -1.531378 0.487954 -2.237563 10 1 0 1.412990 1.277284 -2.325107 11 1 0 0.403237 0.656328 -3.693276 12 1 0 2.304624 -0.657397 -1.823552 13 1 0 -0.342660 -1.411476 0.741862 14 1 0 1.230926 -0.550047 0.499292 15 1 0 0.339292 1.384634 -0.002263 16 1 0 -1.377709 0.834390 0.159634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382102 0.000000 3 C 2.412511 1.382102 0.000000 4 C 3.221906 2.801000 2.135526 0.000000 5 C 2.801000 2.779359 2.801000 1.382102 0.000000 6 C 2.135526 2.801000 3.221906 2.412511 1.382102 7 H 1.074071 2.128784 3.376803 4.102211 3.404810 8 H 2.108559 1.076433 2.108559 3.343226 3.149476 9 H 3.343226 3.149476 3.343226 2.108559 1.076433 10 H 2.414491 3.253142 3.465370 2.708354 2.121388 11 H 2.564951 3.404810 4.102211 3.376803 2.128784 12 H 1.075248 2.121388 2.708354 3.465370 3.253142 13 H 3.376803 2.128784 1.074071 2.564951 3.404810 14 H 2.708354 2.121388 1.075248 2.414491 3.253142 15 H 3.465370 3.253142 2.414491 1.075248 2.121388 16 H 4.102211 3.404810 2.564951 1.074071 2.128784 6 7 8 9 10 6 C 0.000000 7 H 2.564951 0.000000 8 H 3.343226 2.426970 0.000000 9 H 2.108559 3.727983 3.151983 0.000000 10 H 1.075248 2.972711 4.024691 3.049591 0.000000 11 H 1.074071 2.540518 3.727983 2.426970 1.810269 12 H 2.414491 1.810269 3.049591 4.024691 2.188506 13 H 4.102211 4.248340 2.426970 3.727983 4.440499 14 H 3.465370 3.762724 3.049591 4.024691 3.368904 15 H 2.708354 4.440499 4.024691 3.049591 2.561241 16 H 3.376803 4.950012 3.727983 2.426970 3.762724 11 12 13 14 15 11 H 0.000000 12 H 2.972711 0.000000 13 H 4.950012 3.762724 0.000000 14 H 4.440499 2.561241 1.810269 0.000000 15 H 3.762724 3.368904 2.972711 2.188506 0.000000 16 H 4.248340 4.440499 2.540518 2.972711 1.810269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206255 1.067763 0.178482 2 6 0 0.000000 1.389680 -0.414411 3 6 0 1.206255 1.067763 0.178482 4 6 0 1.206255 -1.067763 0.178482 5 6 0 0.000000 -1.389680 -0.414411 6 6 0 -1.206255 -1.067763 0.178482 7 1 0 -2.124170 1.270259 -0.341189 8 1 0 0.000000 1.575992 -1.474598 9 1 0 0.000000 -1.575992 -1.474598 10 1 0 -1.280621 -1.094253 1.250828 11 1 0 -2.124170 -1.270259 -0.341189 12 1 0 -1.280621 1.094253 1.250828 13 1 0 2.124170 1.270259 -0.341189 14 1 0 1.280621 1.094253 1.250828 15 1 0 1.280621 -1.094253 1.250828 16 1 0 2.124170 -1.270259 -0.341189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346651 3.7653784 2.3832311 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8755077709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602776418 A.U. after 9 cycles Convg = 0.2790D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000018795 -0.000063559 0.000343359 2 6 0.001029445 -0.000104403 0.000480670 3 6 0.000246661 -0.000090100 -0.000230930 4 6 0.000142998 0.000134830 -0.000289242 5 6 0.000522728 0.000995079 0.000195635 6 6 -0.000122458 0.000161371 0.000285047 7 1 0.000317740 -0.000225685 0.000247960 8 1 -0.000246008 0.000586104 -0.000140800 9 1 0.000284141 -0.000564222 0.000157415 10 1 -0.000664986 -0.000361946 -0.000279778 11 1 0.000003386 0.000456405 0.000071132 12 1 -0.000652700 -0.000388604 -0.000272867 13 1 0.000386676 -0.000232578 0.000098824 14 1 -0.000644432 -0.000389431 -0.000290755 15 1 -0.000656718 -0.000362773 -0.000297666 16 1 0.000072322 0.000449513 -0.000078004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029445 RMS 0.000392634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000805079 RMS 0.000262304 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00577 0.00825 0.01388 0.01948 0.02143 Eigenvalues --- 0.04052 0.04064 0.05243 0.05445 0.06259 Eigenvalues --- 0.06383 0.06393 0.06581 0.06821 0.07056 Eigenvalues --- 0.07634 0.07853 0.08195 0.08285 0.08671 Eigenvalues --- 0.09832 0.10022 0.13821 0.14973 0.14995 Eigenvalues --- 0.15927 0.19248 0.25220 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34674 Eigenvalues --- 0.34847 0.35525 0.36893 0.38280 0.40268 Eigenvalues --- 0.41856 0.488521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21792 0.21792 0.21492 0.21492 0.21492 D15 D37 D16 D33 D17 1 0.21492 0.21192 0.21192 0.21078 0.21078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05982 -0.00298 0.00000 0.00577 2 R2 0.00433 0.00000 0.00055 0.00825 3 R3 0.00346 0.00000 0.00000 0.01388 4 R4 -0.05982 0.00298 0.00000 0.01948 5 R5 0.00000 0.00000 0.00024 0.02143 6 R6 0.58106 0.00000 0.00000 0.04052 7 R7 -0.00433 0.00000 0.00000 0.04064 8 R8 -0.00346 0.00000 0.00000 0.05243 9 R9 -0.05982 -0.00298 0.00000 0.05445 10 R10 -0.00346 0.00000 0.00000 0.06259 11 R11 -0.00433 0.00000 0.00010 0.06383 12 R12 0.05982 0.00298 0.00000 0.06393 13 R13 0.00000 0.00000 0.00000 0.06581 14 R14 0.00346 0.00000 0.00000 0.06821 15 R15 0.00433 0.00000 -0.00029 0.07056 16 R16 -0.58106 0.00000 -0.00021 0.07634 17 A1 -0.04558 0.01067 0.00000 0.07853 18 A2 -0.01957 -0.00918 0.00000 0.08195 19 A3 -0.01863 0.00117 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08671 21 A5 -0.01022 -0.00430 0.00000 0.09832 22 A6 0.01022 0.00430 -0.00001 0.10022 23 A7 -0.10890 0.00864 0.00081 0.13821 24 A8 0.04558 -0.01067 0.00000 0.14973 25 A9 0.01957 0.00918 0.00000 0.14995 26 A10 -0.04490 0.00996 0.00000 0.15927 27 A11 -0.00795 -0.01331 0.00000 0.19248 28 A12 0.01863 -0.00117 0.00064 0.25220 29 A13 -0.10890 -0.00864 0.00000 0.34595 30 A14 -0.00795 0.01331 0.00000 0.34595 31 A15 -0.04490 -0.00996 0.00000 0.34595 32 A16 0.01957 -0.00918 0.00000 0.34621 33 A17 0.04558 0.01067 0.00000 0.34621 34 A18 0.01863 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00007 0.34674 36 A20 0.01022 -0.00430 0.00000 0.34847 37 A21 -0.01022 0.00430 0.00067 0.35525 38 A22 -0.01957 0.00918 -0.00170 0.36893 39 A23 -0.04558 -0.01067 0.00000 0.38280 40 A24 -0.01863 -0.00117 0.00000 0.40268 41 A25 0.10890 -0.00864 0.00000 0.41856 42 A26 0.04490 -0.00996 -0.00107 0.48852 43 A27 0.00795 0.01331 0.000001000.00000 44 A28 0.10890 0.00864 0.000001000.00000 45 A29 0.00795 -0.01331 0.000001000.00000 46 A30 0.04490 0.00996 0.000001000.00000 47 D1 -0.16566 -0.08396 0.000001000.00000 48 D2 -0.16361 -0.08310 0.000001000.00000 49 D3 0.01293 -0.08974 0.000001000.00000 50 D4 0.01498 -0.08888 0.000001000.00000 51 D5 -0.05504 -0.09735 0.000001000.00000 52 D6 -0.16566 -0.08396 0.000001000.00000 53 D7 0.01293 -0.08974 0.000001000.00000 54 D8 -0.05299 -0.09649 0.000001000.00000 55 D9 -0.16361 -0.08310 0.000001000.00000 56 D10 0.01498 -0.08888 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 0.00018 0.21078 0.000001000.00000 59 D13 -0.01178 0.20778 0.000001000.00000 60 D14 0.01178 0.20778 0.000001000.00000 61 D15 0.01196 0.21492 0.000001000.00000 62 D16 0.00000 0.21192 0.000001000.00000 63 D17 -0.00018 0.21078 0.000001000.00000 64 D18 0.00000 0.21792 0.000001000.00000 65 D19 -0.01196 0.21492 0.000001000.00000 66 D20 0.05504 -0.09735 0.000001000.00000 67 D21 0.05299 -0.09649 0.000001000.00000 68 D22 -0.01293 -0.08974 0.000001000.00000 69 D23 -0.01498 -0.08888 0.000001000.00000 70 D24 0.16566 -0.08396 0.000001000.00000 71 D25 0.16361 -0.08310 0.000001000.00000 72 D26 -0.01293 -0.08974 0.000001000.00000 73 D27 0.16566 -0.08396 0.000001000.00000 74 D28 -0.01498 -0.08888 0.000001000.00000 75 D29 0.16361 -0.08310 0.000001000.00000 76 D30 -0.05504 -0.09735 0.000001000.00000 77 D31 -0.05299 -0.09649 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 0.00018 0.21078 0.000001000.00000 80 D34 -0.01178 0.20778 0.000001000.00000 81 D35 0.01178 0.20778 0.000001000.00000 82 D36 0.01196 0.21492 0.000001000.00000 83 D37 0.00000 0.21192 0.000001000.00000 84 D38 -0.00018 0.21078 0.000001000.00000 85 D39 0.00000 0.21792 0.000001000.00000 86 D40 -0.01196 0.21492 0.000001000.00000 87 D41 0.05504 -0.09735 0.000001000.00000 88 D42 0.05299 -0.09649 0.000001000.00000 RFO step: Lambda0=5.774267380D-03 Lambda=-5.94481474D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590212 RMS(Int)= 0.00002727 Iteration 2 RMS(Cart)= 0.00003890 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 ClnCor: largest displacement from symmetrization is 6.25D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61179 -0.00057 0.00000 -0.00349 -0.00315 2.60864 R2 2.02970 -0.00011 0.00000 -0.00111 -0.00111 2.02859 R3 2.03192 -0.00081 0.00000 -0.00335 -0.00605 2.02588 R4 2.61179 -0.00057 0.00000 -0.00345 -0.00315 2.60864 R5 2.03416 -0.00014 0.00000 0.00030 0.00030 2.03446 R6 4.03556 0.00051 0.00000 0.02477 0.02441 4.05997 R7 2.02970 -0.00011 0.00000 -0.00111 -0.00111 2.02859 R8 2.03192 -0.00081 0.00000 -0.00335 -0.00605 2.02588 R9 2.61179 -0.00057 0.00000 -0.00349 -0.00315 2.60864 R10 2.03192 -0.00081 0.00000 -0.00335 -0.00605 2.02588 R11 2.02970 -0.00011 0.00000 -0.00111 -0.00111 2.02859 R12 2.61179 -0.00057 0.00000 -0.00345 -0.00315 2.60864 R13 2.03416 -0.00014 0.00000 0.00030 0.00030 2.03446 R14 2.03192 -0.00081 0.00000 -0.00335 -0.00605 2.02588 R15 2.02970 -0.00011 0.00000 -0.00111 -0.00111 2.02859 R16 4.03556 0.00051 0.00000 0.02477 0.02441 4.05997 A1 2.08795 -0.00004 0.00000 0.00185 0.00191 2.08986 A2 2.07424 -0.00001 0.00000 0.00021 0.00182 2.07606 A3 2.00289 -0.00007 0.00000 0.00234 -0.00004 2.00285 A4 2.12169 0.00038 0.00000 0.00168 0.00067 2.12236 A5 2.05197 -0.00021 0.00000 -0.00082 -0.00024 2.05173 A6 2.05197 -0.00021 0.00000 -0.00075 -0.00024 2.05173 A7 1.80587 -0.00007 0.00000 -0.00531 -0.00534 1.80054 A8 2.08795 -0.00004 0.00000 0.00169 0.00191 2.08986 A9 2.07424 -0.00001 0.00000 0.00035 0.00182 2.07606 A10 1.76046 0.00025 0.00000 -0.00085 -0.00051 1.75995 A11 1.59544 0.00005 0.00000 -0.00223 -0.00135 1.59408 A12 2.00289 -0.00007 0.00000 0.00232 -0.00004 2.00285 A13 1.80587 -0.00007 0.00000 -0.00544 -0.00534 1.80054 A14 1.59544 0.00005 0.00000 -0.00203 -0.00135 1.59408 A15 1.76046 0.00025 0.00000 -0.00101 -0.00051 1.75995 A16 2.07424 -0.00001 0.00000 0.00021 0.00182 2.07606 A17 2.08795 -0.00004 0.00000 0.00185 0.00191 2.08986 A18 2.00289 -0.00007 0.00000 0.00234 -0.00004 2.00285 A19 2.12169 0.00038 0.00000 0.00168 0.00067 2.12236 A20 2.05197 -0.00021 0.00000 -0.00082 -0.00024 2.05173 A21 2.05197 -0.00021 0.00000 -0.00075 -0.00024 2.05173 A22 2.07424 -0.00001 0.00000 0.00035 0.00182 2.07606 A23 2.08795 -0.00004 0.00000 0.00169 0.00191 2.08986 A24 2.00289 -0.00007 0.00000 0.00232 -0.00004 2.00285 A25 1.80587 -0.00007 0.00000 -0.00544 -0.00534 1.80054 A26 1.76046 0.00025 0.00000 -0.00101 -0.00051 1.75995 A27 1.59544 0.00005 0.00000 -0.00203 -0.00135 1.59408 A28 1.80587 -0.00007 0.00000 -0.00531 -0.00534 1.80054 A29 1.59544 0.00005 0.00000 -0.00223 -0.00135 1.59408 A30 1.76046 0.00025 0.00000 -0.00085 -0.00051 1.75995 D1 -3.06653 -0.00018 0.00000 -0.00686 -0.00729 -3.07382 D2 -0.29167 -0.00036 0.00000 -0.00669 -0.00680 -0.29847 D3 0.60407 0.00009 0.00000 -0.01664 -0.01496 0.58911 D4 -2.90425 -0.00009 0.00000 -0.01647 -0.01447 -2.91873 D5 1.12826 -0.00007 0.00000 0.00956 0.01076 1.13903 D6 3.06653 0.00018 0.00000 0.00558 0.00729 3.07382 D7 -0.60407 -0.00009 0.00000 0.01526 0.01496 -0.58911 D8 -1.64660 0.00011 0.00000 0.00941 0.01027 -1.63632 D9 0.29167 0.00036 0.00000 0.00542 0.00680 0.29847 D10 2.90425 0.00009 0.00000 0.01511 0.01447 2.91873 D11 0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 D12 -2.09687 0.00000 0.00000 0.00284 -0.00062 -2.09749 D13 2.16960 0.00004 0.00000 0.00102 -0.00021 2.16939 D14 -2.16960 -0.00004 0.00000 0.00216 0.00021 -2.16939 D15 2.01671 -0.00003 0.00000 0.00344 -0.00041 2.01631 D16 0.00000 0.00000 0.00000 0.00162 0.00000 0.00000 D17 2.09687 0.00000 0.00000 0.00039 0.00062 2.09749 D18 0.00000 0.00000 0.00000 0.00167 0.00000 0.00000 D19 -2.01671 0.00003 0.00000 -0.00015 0.00041 -2.01631 D20 -1.12826 0.00007 0.00000 -0.01105 -0.01076 -1.13903 D21 1.64660 -0.00011 0.00000 -0.01088 -0.01027 1.63632 D22 0.60407 0.00009 0.00000 -0.01664 -0.01496 0.58911 D23 -2.90425 -0.00009 0.00000 -0.01647 -0.01447 -2.91873 D24 -3.06653 -0.00018 0.00000 -0.00686 -0.00729 -3.07382 D25 -0.29167 -0.00036 0.00000 -0.00669 -0.00680 -0.29847 D26 -0.60407 -0.00009 0.00000 0.01526 0.01496 -0.58911 D27 3.06653 0.00018 0.00000 0.00558 0.00729 3.07382 D28 2.90425 0.00009 0.00000 0.01511 0.01447 2.91873 D29 0.29167 0.00036 0.00000 0.00542 0.00680 0.29847 D30 -1.12826 0.00007 0.00000 -0.01105 -0.01076 -1.13903 D31 1.64660 -0.00011 0.00000 -0.01088 -0.01027 1.63632 D32 0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 D33 2.09687 0.00000 0.00000 0.00039 0.00062 2.09749 D34 -2.16960 -0.00004 0.00000 0.00216 0.00021 -2.16939 D35 2.16960 0.00004 0.00000 0.00102 -0.00021 2.16939 D36 -2.01671 0.00003 0.00000 -0.00015 0.00041 -2.01631 D37 0.00000 0.00000 0.00000 0.00162 0.00000 0.00000 D38 -2.09687 0.00000 0.00000 0.00284 -0.00062 -2.09749 D39 0.00000 0.00000 0.00000 0.00167 0.00000 0.00000 D40 2.01671 -0.00003 0.00000 0.00344 -0.00041 2.01631 D41 1.12826 -0.00007 0.00000 0.00956 0.01076 1.13903 D42 -1.64660 0.00011 0.00000 0.00941 0.01027 -1.63632 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.024858 0.001800 NO RMS Displacement 0.006005 0.001200 NO Predicted change in Energy=-2.102147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396010 -1.135037 -2.138114 2 6 0 0.535723 -1.639703 -1.183748 3 6 0 0.385695 -1.034024 0.047608 4 6 0 -0.489616 0.865240 -0.444765 5 6 0 -0.595737 0.815358 -1.820209 6 6 0 0.520699 0.764227 -2.630487 7 1 0 1.443328 -1.592963 -3.107871 8 1 0 -0.255240 -2.288378 -1.519380 9 1 0 -1.528701 0.474800 -2.235718 10 1 0 1.408482 1.281089 -2.323921 11 1 0 0.403545 0.663175 -3.692762 12 1 0 2.304131 -0.662306 -1.820107 13 1 0 -0.337095 -1.414953 0.743907 14 1 0 1.233054 -0.555218 0.497069 15 1 0 0.337404 1.388177 -0.006745 16 1 0 -1.376879 0.841185 0.159016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380432 0.000000 3 C 2.410045 1.380432 0.000000 4 C 3.228641 2.805737 2.148442 0.000000 5 C 2.805737 2.777158 2.805737 1.380432 0.000000 6 C 2.148442 2.805737 3.228641 2.410045 1.380432 7 H 1.073482 2.127952 3.374618 4.107453 3.408206 8 H 2.107048 1.076592 2.107048 3.339916 3.136816 9 H 3.339916 3.136816 3.339916 2.107048 1.076592 10 H 2.423292 3.254647 3.468427 2.703133 2.118378 11 H 2.575944 3.408206 4.107453 3.374618 2.127952 12 H 1.072048 2.118378 2.703133 3.468427 3.254647 13 H 3.374618 2.127952 1.073482 2.575944 3.408206 14 H 2.703133 2.118378 1.072048 2.423292 3.254647 15 H 3.468427 3.254647 2.423292 1.072048 2.118378 16 H 4.107453 3.408206 2.575944 1.073482 2.127952 6 7 8 9 10 6 C 0.000000 7 H 2.575944 0.000000 8 H 3.339916 2.427352 0.000000 9 H 2.107048 3.724145 3.125699 0.000000 10 H 1.072048 2.979256 4.019496 3.047118 0.000000 11 H 1.073482 2.552138 3.724145 2.427352 1.807054 12 H 2.423292 1.807054 3.047118 4.019496 2.198363 13 H 4.107453 4.247092 2.427352 3.724145 4.441536 14 H 3.468427 3.757222 3.047118 4.019496 3.370575 15 H 2.703133 4.441536 4.019496 3.047118 2.554990 16 H 3.374618 4.954916 3.724145 2.427352 3.757222 11 12 13 14 15 11 H 0.000000 12 H 2.979256 0.000000 13 H 4.954916 3.757222 0.000000 14 H 4.441536 2.554990 1.807054 0.000000 15 H 3.757222 3.370575 2.979256 2.198363 0.000000 16 H 4.247092 4.441536 2.552138 2.979256 1.807054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205023 1.074221 0.179477 2 6 0 0.000000 1.388579 -0.416084 3 6 0 1.205023 1.074221 0.179477 4 6 0 1.205023 -1.074221 0.179477 5 6 0 0.000000 -1.388579 -0.416084 6 6 0 -1.205023 -1.074221 0.179477 7 1 0 -2.123546 1.276069 -0.338150 8 1 0 0.000000 1.562850 -1.478478 9 1 0 0.000000 -1.562850 -1.478478 10 1 0 -1.277495 -1.099182 1.248782 11 1 0 -2.123546 -1.276069 -0.338150 12 1 0 -1.277495 1.099182 1.248782 13 1 0 2.123546 1.276069 -0.338150 14 1 0 1.277495 1.099182 1.248782 15 1 0 1.277495 -1.099182 1.248782 16 1 0 2.123546 -1.276069 -0.338150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404074 3.7470824 2.3784632 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8133746607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602768580 A.U. after 9 cycles Convg = 0.4315D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001499144 0.000011862 -0.001191852 2 6 0.000371973 -0.000613736 0.000200302 3 6 -0.001878079 0.000049749 -0.000372063 4 6 -0.001149286 -0.001531598 0.000037892 5 6 -0.000231009 0.000694624 -0.000138882 6 6 -0.000770351 -0.001569484 -0.000781897 7 1 0.000055531 -0.000242745 -0.000207848 8 1 0.000170562 0.000173087 0.000070840 9 1 0.000225390 0.000054120 0.000101682 10 1 0.001314759 0.000788548 0.000493009 11 1 -0.000098946 0.000092443 -0.000294743 12 1 0.001354238 0.000702886 0.000515217 13 1 -0.000130560 -0.000224139 0.000194744 14 1 0.001294720 0.000708837 0.000643979 15 1 0.001255241 0.000794498 0.000621772 16 1 -0.000285038 0.000111048 0.000107848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878079 RMS 0.000745898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001609938 RMS 0.000403920 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00577 0.01398 0.01515 0.01838 0.01948 Eigenvalues --- 0.04045 0.04063 0.05235 0.05452 0.06273 Eigenvalues --- 0.06389 0.06410 0.06552 0.06821 0.07025 Eigenvalues --- 0.07424 0.07851 0.08176 0.08269 0.08662 Eigenvalues --- 0.09788 0.10036 0.13143 0.14977 0.14997 Eigenvalues --- 0.15842 0.19200 0.24680 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34672 Eigenvalues --- 0.34847 0.35590 0.37041 0.38289 0.40261 Eigenvalues --- 0.41873 0.493311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21810 0.21810 0.21508 0.21508 0.21508 D36 D16 D37 D12 D38 1 0.21508 0.21207 0.21207 0.21086 0.21086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05989 -0.00299 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01398 3 R3 0.00346 0.00000 -0.00045 0.01515 4 R4 -0.05989 0.00299 -0.00014 0.01838 5 R5 0.00000 0.00000 0.00000 0.01948 6 R6 0.58079 0.00000 0.00000 0.04045 7 R7 -0.00433 0.00000 0.00000 0.04063 8 R8 -0.00346 0.00000 0.00000 0.05235 9 R9 -0.05989 -0.00299 0.00000 0.05452 10 R10 -0.00346 0.00000 0.00000 0.06273 11 R11 -0.00433 0.00000 0.00000 0.06389 12 R12 0.05989 0.00299 0.00028 0.06410 13 R13 0.00000 0.00000 0.00000 0.06552 14 R14 0.00346 0.00000 0.00000 0.06821 15 R15 0.00433 0.00000 0.00039 0.07025 16 R16 -0.58079 0.00000 -0.00008 0.07424 17 A1 -0.04505 0.01072 0.00000 0.07851 18 A2 -0.01905 -0.00924 0.00000 0.08176 19 A3 -0.01830 0.00117 0.00000 0.08269 20 A4 0.00000 0.00000 0.00000 0.08662 21 A5 -0.01032 -0.00428 0.00000 0.09788 22 A6 0.01032 0.00428 -0.00040 0.10036 23 A7 -0.10895 0.00873 0.00044 0.13143 24 A8 0.04505 -0.01072 0.00000 0.14977 25 A9 0.01905 0.00924 0.00000 0.14997 26 A10 -0.04459 0.01001 0.00000 0.15842 27 A11 -0.00793 -0.01337 0.00000 0.19200 28 A12 0.01830 -0.00117 0.00127 0.24680 29 A13 -0.10895 -0.00873 0.00000 0.34595 30 A14 -0.00793 0.01337 0.00000 0.34595 31 A15 -0.04459 -0.01001 0.00000 0.34595 32 A16 0.01905 -0.00924 0.00000 0.34621 33 A17 0.04505 0.01072 0.00000 0.34621 34 A18 0.01830 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 -0.00007 0.34672 36 A20 0.01032 -0.00428 0.00000 0.34847 37 A21 -0.01032 0.00428 -0.00173 0.35590 38 A22 -0.01905 0.00924 0.00262 0.37041 39 A23 -0.04505 -0.01072 0.00000 0.38289 40 A24 -0.01830 -0.00117 0.00000 0.40261 41 A25 0.10895 -0.00873 0.00000 0.41873 42 A26 0.04459 -0.01001 0.00144 0.49331 43 A27 0.00793 0.01337 0.000001000.00000 44 A28 0.10895 0.00873 0.000001000.00000 45 A29 0.00793 -0.01337 0.000001000.00000 46 A30 0.04459 0.01001 0.000001000.00000 47 D1 -0.16597 -0.08367 0.000001000.00000 48 D2 -0.16390 -0.08282 0.000001000.00000 49 D3 0.01300 -0.08955 0.000001000.00000 50 D4 0.01506 -0.08869 0.000001000.00000 51 D5 -0.05530 -0.09722 0.000001000.00000 52 D6 -0.16597 -0.08367 0.000001000.00000 53 D7 0.01300 -0.08955 0.000001000.00000 54 D8 -0.05324 -0.09637 0.000001000.00000 55 D9 -0.16390 -0.08282 0.000001000.00000 56 D10 0.01506 -0.08869 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 0.00020 0.21086 0.000001000.00000 59 D13 -0.01156 0.20785 0.000001000.00000 60 D14 0.01156 0.20785 0.000001000.00000 61 D15 0.01175 0.21508 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 -0.00020 0.21086 0.000001000.00000 64 D18 0.00000 0.21810 0.000001000.00000 65 D19 -0.01175 0.21508 0.000001000.00000 66 D20 0.05530 -0.09722 0.000001000.00000 67 D21 0.05324 -0.09637 0.000001000.00000 68 D22 -0.01300 -0.08955 0.000001000.00000 69 D23 -0.01506 -0.08869 0.000001000.00000 70 D24 0.16597 -0.08367 0.000001000.00000 71 D25 0.16390 -0.08282 0.000001000.00000 72 D26 -0.01300 -0.08955 0.000001000.00000 73 D27 0.16597 -0.08367 0.000001000.00000 74 D28 -0.01506 -0.08869 0.000001000.00000 75 D29 0.16390 -0.08282 0.000001000.00000 76 D30 -0.05530 -0.09722 0.000001000.00000 77 D31 -0.05324 -0.09637 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 0.00020 0.21086 0.000001000.00000 80 D34 -0.01156 0.20785 0.000001000.00000 81 D35 0.01156 0.20785 0.000001000.00000 82 D36 0.01175 0.21508 0.000001000.00000 83 D37 0.00000 0.21207 0.000001000.00000 84 D38 -0.00020 0.21086 0.000001000.00000 85 D39 0.00000 0.21810 0.000001000.00000 86 D40 -0.01175 0.21508 0.000001000.00000 87 D41 0.05530 -0.09722 0.000001000.00000 88 D42 0.05324 -0.09637 0.000001000.00000 RFO step: Lambda0=5.765826938D-03 Lambda=-5.87170543D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287125 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 ClnCor: largest displacement from symmetrization is 1.46D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60864 0.00066 0.00000 0.00183 0.00175 2.61039 R2 2.02859 0.00029 0.00000 0.00081 0.00081 2.02940 R3 2.02588 0.00161 0.00000 0.00426 0.00489 2.03077 R4 2.60864 0.00066 0.00000 0.00182 0.00175 2.61039 R5 2.03446 -0.00025 0.00000 -0.00039 -0.00039 2.03408 R6 4.05997 -0.00032 0.00000 -0.01350 -0.01342 4.04655 R7 2.02859 0.00029 0.00000 0.00081 0.00081 2.02940 R8 2.02588 0.00161 0.00000 0.00426 0.00489 2.03077 R9 2.60864 0.00066 0.00000 0.00183 0.00175 2.61039 R10 2.02588 0.00161 0.00000 0.00426 0.00489 2.03077 R11 2.02859 0.00029 0.00000 0.00081 0.00081 2.02940 R12 2.60864 0.00066 0.00000 0.00182 0.00175 2.61039 R13 2.03446 -0.00025 0.00000 -0.00039 -0.00039 2.03408 R14 2.02588 0.00161 0.00000 0.00426 0.00489 2.03077 R15 2.02859 0.00029 0.00000 0.00081 0.00081 2.02940 R16 4.05997 -0.00032 0.00000 -0.01350 -0.01342 4.04655 A1 2.08986 -0.00004 0.00000 -0.00122 -0.00125 2.08862 A2 2.07606 -0.00002 0.00000 -0.00112 -0.00150 2.07456 A3 2.00285 0.00002 0.00000 -0.00037 0.00018 2.00303 A4 2.12236 0.00055 0.00000 0.00090 0.00113 2.12349 A5 2.05173 -0.00029 0.00000 -0.00112 -0.00126 2.05047 A6 2.05173 -0.00029 0.00000 -0.00114 -0.00126 2.05047 A7 1.80054 -0.00002 0.00000 0.00294 0.00294 1.80347 A8 2.08986 -0.00004 0.00000 -0.00119 -0.00125 2.08862 A9 2.07606 -0.00002 0.00000 -0.00115 -0.00150 2.07456 A10 1.75995 0.00020 0.00000 0.00183 0.00176 1.76171 A11 1.59408 -0.00010 0.00000 0.00055 0.00035 1.59443 A12 2.00285 0.00002 0.00000 -0.00037 0.00018 2.00303 A13 1.80054 -0.00002 0.00000 0.00297 0.00294 1.80347 A14 1.59408 -0.00010 0.00000 0.00050 0.00035 1.59443 A15 1.75995 0.00020 0.00000 0.00187 0.00176 1.76171 A16 2.07606 -0.00002 0.00000 -0.00112 -0.00150 2.07456 A17 2.08986 -0.00004 0.00000 -0.00122 -0.00125 2.08862 A18 2.00285 0.00002 0.00000 -0.00037 0.00018 2.00303 A19 2.12236 0.00055 0.00000 0.00090 0.00113 2.12349 A20 2.05173 -0.00029 0.00000 -0.00112 -0.00126 2.05047 A21 2.05173 -0.00029 0.00000 -0.00114 -0.00126 2.05047 A22 2.07606 -0.00002 0.00000 -0.00115 -0.00150 2.07456 A23 2.08986 -0.00004 0.00000 -0.00119 -0.00125 2.08862 A24 2.00285 0.00002 0.00000 -0.00037 0.00018 2.00303 A25 1.80054 -0.00002 0.00000 0.00297 0.00294 1.80347 A26 1.75995 0.00020 0.00000 0.00187 0.00176 1.76171 A27 1.59408 -0.00010 0.00000 0.00050 0.00035 1.59443 A28 1.80054 -0.00002 0.00000 0.00294 0.00294 1.80347 A29 1.59408 -0.00010 0.00000 0.00055 0.00035 1.59443 A30 1.75995 0.00020 0.00000 0.00183 0.00176 1.76171 D1 -3.07382 0.00004 0.00000 0.00297 0.00308 -3.07075 D2 -0.29847 -0.00009 0.00000 -0.00146 -0.00144 -0.29991 D3 0.58911 0.00012 0.00000 0.00881 0.00841 0.59752 D4 -2.91873 -0.00001 0.00000 0.00437 0.00390 -2.91482 D5 1.13903 -0.00026 0.00000 -0.00645 -0.00673 1.13229 D6 3.07382 -0.00004 0.00000 -0.00267 -0.00308 3.07075 D7 -0.58911 -0.00012 0.00000 -0.00849 -0.00841 -0.59752 D8 -1.63632 -0.00013 0.00000 -0.00202 -0.00222 -1.63855 D9 0.29847 0.00009 0.00000 0.00176 0.00144 0.29991 D10 2.91873 0.00001 0.00000 -0.00406 -0.00390 2.91482 D11 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 D12 -2.09749 0.00005 0.00000 0.00017 0.00098 -2.09651 D13 2.16939 0.00003 0.00000 0.00023 0.00052 2.16990 D14 -2.16939 -0.00003 0.00000 -0.00097 -0.00052 -2.16990 D15 2.01631 0.00002 0.00000 -0.00043 0.00047 2.01677 D16 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 D17 2.09749 -0.00005 0.00000 -0.00093 -0.00098 2.09651 D18 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 D19 -2.01631 -0.00002 0.00000 -0.00034 -0.00047 -2.01677 D20 -1.13903 0.00026 0.00000 0.00680 0.00673 -1.13229 D21 1.63632 0.00013 0.00000 0.00236 0.00222 1.63855 D22 0.58911 0.00012 0.00000 0.00881 0.00841 0.59752 D23 -2.91873 -0.00001 0.00000 0.00437 0.00390 -2.91482 D24 -3.07382 0.00004 0.00000 0.00297 0.00308 -3.07075 D25 -0.29847 -0.00009 0.00000 -0.00146 -0.00144 -0.29991 D26 -0.58911 -0.00012 0.00000 -0.00849 -0.00841 -0.59752 D27 3.07382 -0.00004 0.00000 -0.00267 -0.00308 3.07075 D28 2.91873 0.00001 0.00000 -0.00406 -0.00390 2.91482 D29 0.29847 0.00009 0.00000 0.00176 0.00144 0.29991 D30 -1.13903 0.00026 0.00000 0.00680 0.00673 -1.13229 D31 1.63632 0.00013 0.00000 0.00236 0.00222 1.63855 D32 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 D33 2.09749 -0.00005 0.00000 -0.00093 -0.00098 2.09651 D34 -2.16939 -0.00003 0.00000 -0.00097 -0.00052 -2.16990 D35 2.16939 0.00003 0.00000 0.00023 0.00052 2.16990 D36 -2.01631 -0.00002 0.00000 -0.00034 -0.00047 -2.01677 D37 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 D38 -2.09749 0.00005 0.00000 0.00017 0.00098 -2.09651 D39 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 D40 2.01631 0.00002 0.00000 -0.00043 0.00047 2.01677 D41 1.13903 -0.00026 0.00000 -0.00645 -0.00673 1.13229 D42 -1.63632 -0.00013 0.00000 -0.00202 -0.00222 -1.63855 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.008201 0.001800 NO RMS Displacement 0.002927 0.001200 NO Predicted change in Energy=-2.892324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394199 -1.132444 -2.140382 2 6 0 0.537114 -1.639586 -1.183111 3 6 0 0.382886 -1.031331 0.047497 4 6 0 -0.489532 0.861656 -0.443249 5 6 0 -0.594842 0.816552 -1.819850 6 6 0 0.521780 0.760543 -2.631128 7 1 0 1.440835 -1.592718 -3.109538 8 1 0 -0.251962 -2.290724 -1.517756 9 1 0 -1.528505 0.479140 -2.235828 10 1 0 1.411958 1.278899 -2.324969 11 1 0 0.402368 0.660566 -3.693688 12 1 0 2.305072 -0.658994 -1.822581 13 1 0 -0.339970 -1.414669 0.743068 14 1 0 1.231898 -0.551696 0.499128 15 1 0 0.338785 1.386197 -0.003260 16 1 0 -1.378438 0.838615 0.158917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.412424 1.381360 0.000000 4 C 3.225699 2.803142 2.141342 0.000000 5 C 2.803142 2.778376 2.803142 1.381360 0.000000 6 C 2.141342 2.803142 3.225699 2.412424 1.381360 7 H 1.073913 2.128386 3.376577 4.106015 3.407617 8 H 2.106922 1.076388 2.106922 3.338938 3.140699 9 H 3.338938 3.140699 3.338938 2.106922 1.076388 10 H 2.418463 3.253727 3.467671 2.707512 2.120414 11 H 2.571259 3.407617 4.106015 3.376577 2.128386 12 H 1.074636 2.120414 2.707512 3.467671 3.253727 13 H 3.376577 2.128386 1.073913 2.571259 3.407617 14 H 2.707512 2.120414 1.074636 2.418463 3.253727 15 H 3.467671 3.253727 2.418463 1.074636 2.120414 16 H 4.106015 3.407617 2.571259 1.073913 2.128386 6 7 8 9 10 6 C 0.000000 7 H 2.571259 0.000000 8 H 3.338938 2.426220 0.000000 9 H 2.106922 3.724640 3.133262 0.000000 10 H 1.074636 2.977006 4.020252 3.048587 0.000000 11 H 1.073913 2.548909 3.724640 2.426220 1.809696 12 H 2.418463 1.809696 3.048587 4.020252 2.192139 13 H 4.106015 4.248004 2.426220 3.724640 4.442680 14 H 3.467671 3.761628 3.048587 4.020252 3.370314 15 H 2.707512 4.442680 4.020252 3.048587 2.559989 16 H 3.376577 4.954036 3.724640 2.426220 3.761628 11 12 13 14 15 11 H 0.000000 12 H 2.977006 0.000000 13 H 4.954036 3.761628 0.000000 14 H 4.442680 2.559989 1.809696 0.000000 15 H 3.761628 3.370314 2.977006 2.192139 0.000000 16 H 4.248004 4.442680 2.548909 2.977006 1.809696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206212 1.070671 0.178600 2 6 0 0.000000 1.389188 -0.414488 3 6 0 1.206212 1.070671 0.178600 4 6 0 1.206212 -1.070671 0.178600 5 6 0 0.000000 -1.389188 -0.414488 6 6 0 -1.206212 -1.070671 0.178600 7 1 0 -2.124002 1.274454 -0.340460 8 1 0 0.000000 1.566631 -1.476150 9 1 0 0.000000 -1.566631 -1.476150 10 1 0 -1.279995 -1.096070 1.250399 11 1 0 -2.124002 -1.274454 -0.340460 12 1 0 -1.279995 1.096070 1.250399 13 1 0 2.124002 1.274454 -0.340460 14 1 0 1.279995 1.096070 1.250399 15 1 0 1.279995 -1.096070 1.250399 16 1 0 2.124002 -1.274454 -0.340460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349857 3.7577636 2.3804122 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8241945102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602799101 A.U. after 9 cycles Convg = 0.2282D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000045838 0.000286991 0.000027705 2 6 0.000322269 -0.000185843 0.000157553 3 6 0.000001425 0.000282266 -0.000074543 4 6 0.000218196 -0.000188088 0.000047394 5 6 0.000051994 0.000400605 0.000005519 6 6 0.000170933 -0.000183362 0.000149642 7 1 0.000145205 -0.000091694 0.000079069 8 1 -0.000019520 0.000095566 -0.000013439 9 1 0.000058309 -0.000073308 0.000030340 10 1 -0.000286823 -0.000083135 -0.000184290 11 1 0.000016185 0.000188256 0.000006494 12 1 -0.000217074 -0.000234477 -0.000145056 13 1 0.000151070 -0.000092281 0.000066382 14 1 -0.000259316 -0.000230254 -0.000053670 15 1 -0.000329065 -0.000078911 -0.000092905 16 1 0.000022050 0.000187669 -0.000006194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400605 RMS 0.000165976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000330195 RMS 0.000091565 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00577 0.01231 0.01393 0.01721 0.01951 Eigenvalues --- 0.04051 0.04056 0.05240 0.05452 0.06268 Eigenvalues --- 0.06272 0.06396 0.06569 0.06823 0.06935 Eigenvalues --- 0.07514 0.07848 0.08182 0.08277 0.08670 Eigenvalues --- 0.09814 0.10078 0.11964 0.14957 0.14980 Eigenvalues --- 0.15888 0.19239 0.23899 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34666 Eigenvalues --- 0.34847 0.35651 0.37857 0.38284 0.40270 Eigenvalues --- 0.41865 0.495471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21800 0.21800 0.21498 0.21498 0.21498 D40 D16 D37 D12 D38 1 0.21498 0.21196 0.21196 0.21082 0.21082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05984 -0.00298 0.00000 0.00577 2 R2 0.00433 0.00000 -0.00010 0.01231 3 R3 0.00346 0.00000 0.00000 0.01393 4 R4 -0.05984 0.00298 -0.00017 0.01721 5 R5 0.00000 0.00000 0.00000 0.01951 6 R6 0.58101 0.00000 0.00000 0.04051 7 R7 -0.00433 0.00000 0.00000 0.04056 8 R8 -0.00346 0.00000 0.00000 0.05240 9 R9 -0.05984 -0.00298 0.00000 0.05452 10 R10 -0.00346 0.00000 0.00000 0.06268 11 R11 -0.00433 0.00000 0.00011 0.06272 12 R12 0.05984 0.00298 0.00000 0.06396 13 R13 0.00000 0.00000 0.00000 0.06569 14 R14 0.00346 0.00000 0.00000 0.06823 15 R15 0.00433 0.00000 -0.00015 0.06935 16 R16 -0.58101 0.00000 -0.00010 0.07514 17 A1 -0.04550 0.01068 0.00000 0.07848 18 A2 -0.01934 -0.00922 0.00000 0.08182 19 A3 -0.01853 0.00117 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08670 21 A5 -0.01020 -0.00433 0.00000 0.09814 22 A6 0.01020 0.00433 -0.00004 0.10078 23 A7 -0.10894 0.00865 0.00036 0.11964 24 A8 0.04550 -0.01068 0.00000 0.14957 25 A9 0.01934 0.00922 0.00000 0.14980 26 A10 -0.04483 0.00998 0.00000 0.15888 27 A11 -0.00792 -0.01334 0.00000 0.19239 28 A12 0.01853 -0.00117 0.00013 0.23899 29 A13 -0.10894 -0.00865 0.00000 0.34595 30 A14 -0.00792 0.01334 0.00000 0.34595 31 A15 -0.04483 -0.00998 0.00000 0.34595 32 A16 0.01934 -0.00922 0.00000 0.34621 33 A17 0.04550 0.01068 0.00000 0.34621 34 A18 0.01853 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00006 0.34666 36 A20 0.01020 -0.00433 0.00000 0.34847 37 A21 -0.01020 0.00433 0.00002 0.35651 38 A22 -0.01934 0.00922 -0.00070 0.37857 39 A23 -0.04550 -0.01068 0.00000 0.38284 40 A24 -0.01853 -0.00117 0.00000 0.40270 41 A25 0.10894 -0.00865 0.00000 0.41865 42 A26 0.04483 -0.00998 -0.00011 0.49547 43 A27 0.00792 0.01334 0.000001000.00000 44 A28 0.10894 0.00865 0.000001000.00000 45 A29 0.00792 -0.01334 0.000001000.00000 46 A30 0.04483 0.00998 0.000001000.00000 47 D1 -0.16574 -0.08388 0.000001000.00000 48 D2 -0.16368 -0.08301 0.000001000.00000 49 D3 0.01297 -0.08966 0.000001000.00000 50 D4 0.01503 -0.08878 0.000001000.00000 51 D5 -0.05505 -0.09732 0.000001000.00000 52 D6 -0.16574 -0.08388 0.000001000.00000 53 D7 0.01297 -0.08966 0.000001000.00000 54 D8 -0.05299 -0.09644 0.000001000.00000 55 D9 -0.16368 -0.08301 0.000001000.00000 56 D10 0.01503 -0.08878 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 0.00010 0.21082 0.000001000.00000 59 D13 -0.01179 0.20780 0.000001000.00000 60 D14 0.01179 0.20780 0.000001000.00000 61 D15 0.01190 0.21498 0.000001000.00000 62 D16 0.00000 0.21196 0.000001000.00000 63 D17 -0.00010 0.21082 0.000001000.00000 64 D18 0.00000 0.21800 0.000001000.00000 65 D19 -0.01190 0.21498 0.000001000.00000 66 D20 0.05505 -0.09732 0.000001000.00000 67 D21 0.05299 -0.09644 0.000001000.00000 68 D22 -0.01297 -0.08966 0.000001000.00000 69 D23 -0.01503 -0.08878 0.000001000.00000 70 D24 0.16574 -0.08388 0.000001000.00000 71 D25 0.16368 -0.08301 0.000001000.00000 72 D26 -0.01297 -0.08966 0.000001000.00000 73 D27 0.16574 -0.08388 0.000001000.00000 74 D28 -0.01503 -0.08878 0.000001000.00000 75 D29 0.16368 -0.08301 0.000001000.00000 76 D30 -0.05505 -0.09732 0.000001000.00000 77 D31 -0.05299 -0.09644 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 0.00010 0.21082 0.000001000.00000 80 D34 -0.01179 0.20780 0.000001000.00000 81 D35 0.01179 0.20780 0.000001000.00000 82 D36 0.01190 0.21498 0.000001000.00000 83 D37 0.00000 0.21196 0.000001000.00000 84 D38 -0.00010 0.21082 0.000001000.00000 85 D39 0.00000 0.21800 0.000001000.00000 86 D40 -0.01190 0.21498 0.000001000.00000 87 D41 0.05505 -0.09732 0.000001000.00000 88 D42 0.05299 -0.09644 0.000001000.00000 RFO step: Lambda0=5.771128762D-03 Lambda=-5.60638869D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132231 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 ClnCor: largest displacement from symmetrization is 7.15D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 -0.00004 0.00000 0.00030 -0.00009 2.61031 R2 2.02940 -0.00003 0.00000 -0.00001 -0.00001 2.02939 R3 2.03077 -0.00033 0.00000 -0.00083 0.00224 2.03301 R4 2.61039 -0.00004 0.00000 0.00025 -0.00009 2.61031 R5 2.03408 -0.00004 0.00000 0.00009 0.00009 2.03417 R6 4.04655 0.00010 0.00000 -0.00360 -0.00319 4.04336 R7 2.02940 -0.00003 0.00000 -0.00001 -0.00001 2.02939 R8 2.03077 -0.00033 0.00000 -0.00083 0.00224 2.03301 R9 2.61039 -0.00004 0.00000 0.00030 -0.00009 2.61031 R10 2.03077 -0.00033 0.00000 -0.00083 0.00224 2.03301 R11 2.02940 -0.00003 0.00000 -0.00001 -0.00001 2.02939 R12 2.61039 -0.00004 0.00000 0.00025 -0.00009 2.61031 R13 2.03408 -0.00004 0.00000 0.00009 0.00009 2.03417 R14 2.03077 -0.00033 0.00000 -0.00083 0.00224 2.03301 R15 2.02940 -0.00003 0.00000 -0.00001 -0.00001 2.02939 R16 4.04655 0.00010 0.00000 -0.00360 -0.00319 4.04336 A1 2.08862 -0.00002 0.00000 -0.00056 -0.00065 2.08797 A2 2.07456 0.00000 0.00000 -0.00019 -0.00204 2.07252 A3 2.00303 -0.00005 0.00000 -0.00111 0.00160 2.00463 A4 2.12349 0.00012 0.00000 -0.00013 0.00102 2.12450 A5 2.05047 -0.00007 0.00000 -0.00035 -0.00100 2.04947 A6 2.05047 -0.00007 0.00000 -0.00043 -0.00100 2.04947 A7 1.80347 0.00000 0.00000 0.00104 0.00106 1.80454 A8 2.08862 -0.00002 0.00000 -0.00038 -0.00065 2.08797 A9 2.07456 0.00000 0.00000 -0.00035 -0.00204 2.07252 A10 1.76171 0.00012 0.00000 0.00140 0.00102 1.76273 A11 1.59443 0.00002 0.00000 0.00108 0.00008 1.59452 A12 2.00303 -0.00005 0.00000 -0.00108 0.00160 2.00463 A13 1.80347 0.00000 0.00000 0.00119 0.00106 1.80454 A14 1.59443 0.00002 0.00000 0.00085 0.00008 1.59452 A15 1.76171 0.00012 0.00000 0.00158 0.00102 1.76273 A16 2.07456 0.00000 0.00000 -0.00019 -0.00204 2.07252 A17 2.08862 -0.00002 0.00000 -0.00056 -0.00065 2.08797 A18 2.00303 -0.00005 0.00000 -0.00111 0.00160 2.00463 A19 2.12349 0.00012 0.00000 -0.00013 0.00102 2.12450 A20 2.05047 -0.00007 0.00000 -0.00035 -0.00100 2.04947 A21 2.05047 -0.00007 0.00000 -0.00043 -0.00100 2.04947 A22 2.07456 0.00000 0.00000 -0.00035 -0.00204 2.07252 A23 2.08862 -0.00002 0.00000 -0.00038 -0.00065 2.08797 A24 2.00303 -0.00005 0.00000 -0.00108 0.00160 2.00463 A25 1.80347 0.00000 0.00000 0.00119 0.00106 1.80454 A26 1.76171 0.00012 0.00000 0.00158 0.00102 1.76273 A27 1.59443 0.00002 0.00000 0.00085 0.00008 1.59452 A28 1.80347 0.00000 0.00000 0.00104 0.00106 1.80454 A29 1.59443 0.00002 0.00000 0.00108 0.00008 1.59452 A30 1.76171 0.00012 0.00000 0.00140 0.00102 1.76273 D1 -3.07075 -0.00007 0.00000 0.00058 0.00108 -3.06966 D2 -0.29991 -0.00013 0.00000 -0.00227 -0.00214 -0.30205 D3 0.59752 0.00010 0.00000 0.00476 0.00285 0.60037 D4 -2.91482 0.00004 0.00000 0.00191 -0.00038 -2.91520 D5 1.13229 -0.00007 0.00000 -0.00140 -0.00279 1.12950 D6 3.07075 0.00007 0.00000 0.00089 -0.00108 3.06966 D7 -0.59752 -0.00010 0.00000 -0.00319 -0.00285 -0.60037 D8 -1.63855 -0.00001 0.00000 0.00143 0.00044 -1.63811 D9 0.29991 0.00013 0.00000 0.00373 0.00214 0.30205 D10 2.91482 -0.00004 0.00000 -0.00036 0.00038 2.91520 D11 0.00000 0.00000 0.00000 -0.00178 0.00000 0.00000 D12 -2.09651 -0.00001 0.00000 -0.00203 0.00192 -2.09459 D13 2.16990 0.00002 0.00000 -0.00127 0.00013 2.17004 D14 -2.16990 -0.00002 0.00000 -0.00237 -0.00013 -2.17004 D15 2.01677 -0.00004 0.00000 -0.00261 0.00179 2.01856 D16 0.00000 0.00000 0.00000 -0.00186 0.00000 0.00000 D17 2.09651 0.00001 0.00000 -0.00167 -0.00192 2.09459 D18 0.00000 0.00000 0.00000 -0.00191 0.00000 0.00000 D19 -2.01677 0.00004 0.00000 -0.00116 -0.00179 -2.01856 D20 -1.13229 0.00007 0.00000 0.00311 0.00279 -1.12950 D21 1.63855 0.00001 0.00000 0.00026 -0.00044 1.63811 D22 0.59752 0.00010 0.00000 0.00476 0.00285 0.60037 D23 -2.91482 0.00004 0.00000 0.00191 -0.00038 -2.91520 D24 -3.07075 -0.00007 0.00000 0.00058 0.00108 -3.06966 D25 -0.29991 -0.00013 0.00000 -0.00227 -0.00214 -0.30205 D26 -0.59752 -0.00010 0.00000 -0.00319 -0.00285 -0.60037 D27 3.07075 0.00007 0.00000 0.00089 -0.00108 3.06966 D28 2.91482 -0.00004 0.00000 -0.00036 0.00038 2.91520 D29 0.29991 0.00013 0.00000 0.00373 0.00214 0.30205 D30 -1.13229 0.00007 0.00000 0.00311 0.00279 -1.12950 D31 1.63855 0.00001 0.00000 0.00026 -0.00044 1.63811 D32 0.00000 0.00000 0.00000 -0.00178 0.00000 0.00000 D33 2.09651 0.00001 0.00000 -0.00167 -0.00192 2.09459 D34 -2.16990 -0.00002 0.00000 -0.00237 -0.00013 -2.17004 D35 2.16990 0.00002 0.00000 -0.00127 0.00013 2.17004 D36 -2.01677 0.00004 0.00000 -0.00116 -0.00179 -2.01856 D37 0.00000 0.00000 0.00000 -0.00186 0.00000 0.00000 D38 -2.09651 -0.00001 0.00000 -0.00203 0.00192 -2.09459 D39 0.00000 0.00000 0.00000 -0.00191 0.00000 0.00000 D40 2.01677 -0.00004 0.00000 -0.00261 0.00179 2.01856 D41 1.13229 -0.00007 0.00000 -0.00140 -0.00279 1.12950 D42 -1.63855 -0.00001 0.00000 0.00143 0.00044 -1.63811 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.003066 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy= 8.858823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393237 -1.132137 -2.141174 2 6 0 0.537809 -1.639829 -1.182778 3 6 0 0.381671 -1.030998 0.047253 4 6 0 -0.490059 0.860495 -0.443106 5 6 0 -0.594615 0.817324 -1.819781 6 6 0 0.521507 0.759357 -2.631533 7 1 0 1.439397 -1.593689 -3.109739 8 1 0 -0.251354 -2.290918 -1.517466 9 1 0 -1.528293 0.479804 -2.235760 10 1 0 1.412304 1.278427 -2.324228 11 1 0 0.400745 0.659996 -3.693994 12 1 0 2.304825 -0.658178 -1.822174 13 1 0 -0.341090 -1.415672 0.742178 14 1 0 1.232077 -0.550923 0.498616 15 1 0 0.339556 1.385682 -0.003438 16 1 0 -1.379742 0.838012 0.157923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381315 0.000000 3 C 2.413028 1.381315 0.000000 4 C 3.225030 2.802722 2.139652 0.000000 5 C 2.802722 2.779525 2.802722 1.381315 0.000000 6 C 2.139652 2.802722 3.225030 2.413028 1.381315 7 H 1.073908 2.127949 3.376685 4.105697 3.407959 8 H 2.106292 1.076435 2.106292 3.338059 3.141718 9 H 3.338059 3.141718 3.338059 2.106292 1.076435 10 H 2.417579 3.253286 3.466925 2.707817 2.120096 11 H 2.570608 3.407959 4.105697 3.376685 2.127949 12 H 1.075820 2.120096 2.707817 3.466925 3.253286 13 H 3.376685 2.127949 1.073908 2.570608 3.407959 14 H 2.707817 2.120096 1.075820 2.417579 3.253286 15 H 3.466925 3.253286 2.417579 1.075820 2.120096 16 H 4.105697 3.407959 2.570608 1.073908 2.127949 6 7 8 9 10 6 C 0.000000 7 H 2.570608 0.000000 8 H 3.338059 2.424892 0.000000 9 H 2.106292 3.724298 3.134233 0.000000 10 H 1.075820 2.977719 4.019807 3.048399 0.000000 11 H 1.073908 2.549362 3.724298 2.424892 1.811620 12 H 2.417579 1.811620 3.048399 4.019807 2.190683 13 H 4.105697 4.247245 2.424892 3.724298 4.442455 14 H 3.466925 3.761724 3.048399 4.019807 3.368598 15 H 2.707817 4.442455 4.019807 3.048399 2.558976 16 H 3.376685 4.953618 3.724298 2.424892 3.761724 11 12 13 14 15 11 H 0.000000 12 H 2.977719 0.000000 13 H 4.953618 3.761724 0.000000 14 H 4.442455 2.558976 1.811620 0.000000 15 H 3.761724 3.368598 2.977719 2.190683 0.000000 16 H 4.247245 4.442455 2.549362 2.977719 1.811620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206514 1.069826 0.178110 2 6 0 0.000000 1.389763 -0.413493 3 6 0 1.206514 1.069826 0.178110 4 6 0 1.206514 -1.069826 0.178110 5 6 0 0.000000 -1.389763 -0.413493 6 6 0 -1.206514 -1.069826 0.178110 7 1 0 -2.123622 1.274681 -0.341722 8 1 0 0.000000 1.567117 -1.475217 9 1 0 0.000000 -1.567117 -1.475217 10 1 0 -1.279488 -1.095341 1.251149 11 1 0 -2.123622 -1.274681 -0.341722 12 1 0 -1.279488 1.095341 1.251149 13 1 0 2.123622 1.274681 -0.341722 14 1 0 1.279488 1.095341 1.251149 15 1 0 1.279488 -1.095341 1.251149 16 1 0 2.123622 -1.274681 -0.341722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349613 3.7597814 2.3807063 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8343502259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602790502 A.U. after 8 cycles Convg = 0.3546D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000833994 0.000667623 0.000621789 2 6 -0.000365323 -0.000269368 -0.000156416 3 6 0.001037124 0.000647313 0.000182336 4 6 0.001125052 0.000456527 0.000231796 5 6 -0.000408868 -0.000174883 -0.000180911 6 6 0.000921922 0.000476836 0.000671249 7 1 0.000272059 0.000005969 0.000069254 8 1 -0.000000168 0.000003154 -0.000000223 9 1 0.000002202 -0.000001987 0.000001109 10 1 -0.000911089 -0.000513410 -0.000676424 11 1 0.000173109 0.000220672 0.000013594 12 1 -0.000852136 -0.000641327 -0.000643263 13 1 0.000229307 0.000010244 0.000161745 14 1 -0.001064294 -0.000620115 -0.000184279 15 1 -0.001123247 -0.000492198 -0.000217441 16 1 0.000130357 0.000224947 0.000106084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125052 RMS 0.000522271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001195329 RMS 0.000271256 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 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 --- 0.00577 0.01391 0.01624 0.01696 0.01953 Eigenvalues --- 0.04052 0.04053 0.05243 0.05457 0.06179 Eigenvalues --- 0.06268 0.06401 0.06579 0.06699 0.06825 Eigenvalues --- 0.07513 0.07847 0.08183 0.08279 0.08675 Eigenvalues --- 0.09823 0.10086 0.10267 0.14944 0.14967 Eigenvalues --- 0.15903 0.19258 0.23376 0.34595 0.34595 Eigenvalues --- 0.34595 0.34621 0.34621 0.34621 0.34629 Eigenvalues --- 0.34847 0.35585 0.38286 0.38539 0.40277 Eigenvalues --- 0.41862 0.497141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21799 0.21799 0.21496 0.21496 0.21496 D15 D37 D16 D38 D12 1 0.21496 0.21193 0.21193 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05982 -0.00297 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 -0.00005 0.01624 4 R4 -0.05982 0.00297 0.00002 0.01696 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58110 0.00000 0.00000 0.04052 7 R7 -0.00433 0.00000 0.00000 0.04053 8 R8 -0.00346 0.00000 0.00000 0.05243 9 R9 -0.05982 -0.00297 0.00000 0.05457 10 R10 -0.00346 0.00000 0.00017 0.06179 11 R11 -0.00433 0.00000 0.00000 0.06268 12 R12 0.05982 0.00297 0.00000 0.06401 13 R13 0.00000 0.00000 0.00000 0.06579 14 R14 0.00346 0.00000 0.00056 0.06699 15 R15 0.00433 0.00000 0.00000 0.06825 16 R16 -0.58110 0.00000 -0.00034 0.07513 17 A1 -0.04571 0.01066 0.00000 0.07847 18 A2 -0.01944 -0.00920 0.00000 0.08183 19 A3 -0.01867 0.00117 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08675 21 A5 -0.01014 -0.00436 0.00000 0.09823 22 A6 0.01014 0.00436 0.00005 0.10086 23 A7 -0.10896 0.00863 0.00004 0.10267 24 A8 0.04571 -0.01066 0.00000 0.14944 25 A9 0.01944 0.00920 0.00000 0.14967 26 A10 -0.04494 0.00996 0.00000 0.15903 27 A11 -0.00803 -0.01331 0.00000 0.19258 28 A12 0.01867 -0.00117 -0.00045 0.23376 29 A13 -0.10896 -0.00863 0.00000 0.34595 30 A14 -0.00803 0.01331 0.00000 0.34595 31 A15 -0.04494 -0.00996 0.00000 0.34595 32 A16 0.01944 -0.00920 0.00000 0.34621 33 A17 0.04571 0.01066 0.00000 0.34621 34 A18 0.01867 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00034 0.34629 36 A20 0.01014 -0.00436 0.00000 0.34847 37 A21 -0.01014 0.00436 0.00020 0.35585 38 A22 -0.01944 0.00920 0.00000 0.38286 39 A23 -0.04571 -0.01066 -0.00237 0.38539 40 A24 -0.01867 -0.00117 0.00000 0.40277 41 A25 0.10896 -0.00863 0.00000 0.41862 42 A26 0.04494 -0.00996 0.00021 0.49714 43 A27 0.00803 0.01331 0.000001000.00000 44 A28 0.10896 0.00863 0.000001000.00000 45 A29 0.00803 -0.01331 0.000001000.00000 46 A30 0.04494 0.00996 0.000001000.00000 47 D1 -0.16563 -0.08393 0.000001000.00000 48 D2 -0.16357 -0.08304 0.000001000.00000 49 D3 0.01291 -0.08966 0.000001000.00000 50 D4 0.01497 -0.08877 0.000001000.00000 51 D5 -0.05492 -0.09731 0.000001000.00000 52 D6 -0.16563 -0.08393 0.000001000.00000 53 D7 0.01291 -0.08966 0.000001000.00000 54 D8 -0.05286 -0.09643 0.000001000.00000 55 D9 -0.16357 -0.08304 0.000001000.00000 56 D10 0.01497 -0.08877 0.000001000.00000 57 D11 0.00000 0.20367 0.000001000.00000 58 D12 0.00005 0.21083 0.000001000.00000 59 D13 -0.01190 0.20780 0.000001000.00000 60 D14 0.01190 0.20780 0.000001000.00000 61 D15 0.01195 0.21496 0.000001000.00000 62 D16 0.00000 0.21193 0.000001000.00000 63 D17 -0.00005 0.21083 0.000001000.00000 64 D18 0.00000 0.21799 0.000001000.00000 65 D19 -0.01195 0.21496 0.000001000.00000 66 D20 0.05492 -0.09731 0.000001000.00000 67 D21 0.05286 -0.09643 0.000001000.00000 68 D22 -0.01291 -0.08966 0.000001000.00000 69 D23 -0.01497 -0.08877 0.000001000.00000 70 D24 0.16563 -0.08393 0.000001000.00000 71 D25 0.16357 -0.08304 0.000001000.00000 72 D26 -0.01291 -0.08966 0.000001000.00000 73 D27 0.16563 -0.08393 0.000001000.00000 74 D28 -0.01497 -0.08877 0.000001000.00000 75 D29 0.16357 -0.08304 0.000001000.00000 76 D30 -0.05492 -0.09731 0.000001000.00000 77 D31 -0.05286 -0.09643 0.000001000.00000 78 D32 0.00000 0.20367 0.000001000.00000 79 D33 0.00005 0.21083 0.000001000.00000 80 D34 -0.01190 0.20780 0.000001000.00000 81 D35 0.01190 0.20780 0.000001000.00000 82 D36 0.01195 0.21496 0.000001000.00000 83 D37 0.00000 0.21193 0.000001000.00000 84 D38 -0.00005 0.21083 0.000001000.00000 85 D39 0.00000 0.21799 0.000001000.00000 86 D40 -0.01195 0.21496 0.000001000.00000 87 D41 0.05492 -0.09731 0.000001000.00000 88 D42 0.05286 -0.09643 0.000001000.00000 RFO step: Lambda0=5.770254868D-03 Lambda=-2.27654955D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134649 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 4.78D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00016 0.00000 0.00045 0.00020 2.61050 R2 2.02939 -0.00005 0.00000 -0.00001 -0.00001 2.02938 R3 2.03301 -0.00120 0.00000 -0.00297 -0.00092 2.03209 R4 2.61031 0.00016 0.00000 0.00042 0.00020 2.61050 R5 2.03417 0.00000 0.00000 -0.00001 -0.00001 2.03416 R6 4.04336 0.00011 0.00000 0.00096 0.00123 4.04459 R7 2.02939 -0.00005 0.00000 -0.00001 -0.00001 2.02938 R8 2.03301 -0.00120 0.00000 -0.00297 -0.00092 2.03209 R9 2.61031 0.00016 0.00000 0.00045 0.00020 2.61050 R10 2.03301 -0.00120 0.00000 -0.00297 -0.00092 2.03209 R11 2.02939 -0.00005 0.00000 -0.00001 -0.00001 2.02938 R12 2.61031 0.00016 0.00000 0.00042 0.00020 2.61050 R13 2.03417 0.00000 0.00000 -0.00001 -0.00001 2.03416 R14 2.03301 -0.00120 0.00000 -0.00297 -0.00092 2.03209 R15 2.02939 -0.00005 0.00000 -0.00001 -0.00001 2.02938 R16 4.04336 0.00011 0.00000 0.00096 0.00123 4.04459 A1 2.08797 0.00001 0.00000 0.00015 0.00010 2.08807 A2 2.07252 0.00013 0.00000 0.00187 0.00063 2.07315 A3 2.00463 -0.00019 0.00000 -0.00258 -0.00077 2.00387 A4 2.12450 -0.00009 0.00000 -0.00090 -0.00014 2.12436 A5 2.04947 0.00005 0.00000 0.00045 0.00002 2.04948 A6 2.04947 0.00005 0.00000 0.00040 0.00002 2.04948 A7 1.80454 -0.00001 0.00000 -0.00022 -0.00020 1.80434 A8 2.08797 0.00001 0.00000 0.00028 0.00010 2.08807 A9 2.07252 0.00013 0.00000 0.00176 0.00063 2.07315 A10 1.76273 0.00004 0.00000 0.00047 0.00021 1.76294 A11 1.59452 0.00006 0.00000 0.00070 0.00003 1.59455 A12 2.00463 -0.00019 0.00000 -0.00257 -0.00077 2.00387 A13 1.80454 -0.00001 0.00000 -0.00012 -0.00020 1.80434 A14 1.59452 0.00006 0.00000 0.00054 0.00003 1.59455 A15 1.76273 0.00004 0.00000 0.00059 0.00021 1.76294 A16 2.07252 0.00013 0.00000 0.00187 0.00063 2.07315 A17 2.08797 0.00001 0.00000 0.00015 0.00010 2.08807 A18 2.00463 -0.00019 0.00000 -0.00258 -0.00077 2.00387 A19 2.12450 -0.00009 0.00000 -0.00090 -0.00014 2.12436 A20 2.04947 0.00005 0.00000 0.00045 0.00002 2.04948 A21 2.04947 0.00005 0.00000 0.00040 0.00002 2.04948 A22 2.07252 0.00013 0.00000 0.00176 0.00063 2.07315 A23 2.08797 0.00001 0.00000 0.00028 0.00010 2.08807 A24 2.00463 -0.00019 0.00000 -0.00257 -0.00077 2.00387 A25 1.80454 -0.00001 0.00000 -0.00012 -0.00020 1.80434 A26 1.76273 0.00004 0.00000 0.00059 0.00021 1.76294 A27 1.59452 0.00006 0.00000 0.00054 0.00003 1.59455 A28 1.80454 -0.00001 0.00000 -0.00022 -0.00020 1.80434 A29 1.59452 0.00006 0.00000 0.00070 0.00003 1.59455 A30 1.76273 0.00004 0.00000 0.00047 0.00021 1.76294 D1 -3.06966 -0.00012 0.00000 -0.00101 -0.00067 -3.07033 D2 -0.30205 -0.00008 0.00000 -0.00106 -0.00097 -0.30302 D3 0.60037 0.00004 0.00000 0.00091 -0.00037 0.60000 D4 -2.91520 0.00009 0.00000 0.00086 -0.00067 -2.91587 D5 1.12950 0.00006 0.00000 0.00142 0.00049 1.13000 D6 3.06966 0.00012 0.00000 0.00199 0.00067 3.07033 D7 -0.60037 -0.00004 0.00000 0.00014 0.00037 -0.60000 D8 -1.63811 0.00002 0.00000 0.00146 0.00080 -1.63731 D9 0.30205 0.00008 0.00000 0.00203 0.00097 0.30302 D10 2.91520 -0.00009 0.00000 0.00018 0.00067 2.91587 D11 0.00000 0.00000 0.00000 -0.00119 0.00000 0.00000 D12 -2.09459 -0.00015 0.00000 -0.00327 -0.00063 -2.09522 D13 2.17004 0.00003 0.00000 -0.00082 0.00012 2.17016 D14 -2.17004 -0.00003 0.00000 -0.00161 -0.00012 -2.17016 D15 2.01856 -0.00018 0.00000 -0.00369 -0.00075 2.01780 D16 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 D17 2.09459 0.00015 0.00000 0.00080 0.00063 2.09522 D18 0.00000 0.00000 0.00000 -0.00128 0.00000 0.00000 D19 -2.01856 0.00018 0.00000 0.00117 0.00075 -2.01780 D20 -1.12950 -0.00006 0.00000 -0.00028 -0.00049 -1.13000 D21 1.63811 -0.00002 0.00000 -0.00033 -0.00080 1.63731 D22 0.60037 0.00004 0.00000 0.00091 -0.00037 0.60000 D23 -2.91520 0.00009 0.00000 0.00086 -0.00067 -2.91587 D24 -3.06966 -0.00012 0.00000 -0.00101 -0.00067 -3.07033 D25 -0.30205 -0.00008 0.00000 -0.00106 -0.00097 -0.30302 D26 -0.60037 -0.00004 0.00000 0.00014 0.00037 -0.60000 D27 3.06966 0.00012 0.00000 0.00199 0.00067 3.07033 D28 2.91520 -0.00009 0.00000 0.00018 0.00067 2.91587 D29 0.30205 0.00008 0.00000 0.00203 0.00097 0.30302 D30 -1.12950 -0.00006 0.00000 -0.00028 -0.00049 -1.13000 D31 1.63811 -0.00002 0.00000 -0.00033 -0.00080 1.63731 D32 0.00000 0.00000 0.00000 -0.00119 0.00000 0.00000 D33 2.09459 0.00015 0.00000 0.00080 0.00063 2.09522 D34 -2.17004 -0.00003 0.00000 -0.00161 -0.00012 -2.17016 D35 2.17004 0.00003 0.00000 -0.00082 0.00012 2.17016 D36 -2.01856 0.00018 0.00000 0.00117 0.00075 -2.01780 D37 0.00000 0.00000 0.00000 -0.00124 0.00000 0.00000 D38 -2.09459 -0.00015 0.00000 -0.00327 -0.00063 -2.09522 D39 0.00000 0.00000 0.00000 -0.00128 0.00000 0.00000 D40 2.01856 -0.00018 0.00000 -0.00369 -0.00075 2.01780 D41 1.12950 0.00006 0.00000 0.00142 0.00049 1.13000 D42 -1.63811 0.00002 0.00000 0.00146 0.00080 -1.63731 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.001752 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-5.985634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393268 -1.132496 -2.141192 2 6 0 0.537492 -1.640102 -1.182912 3 6 0 0.381665 -1.031354 0.047315 4 6 0 -0.490330 0.860716 -0.443193 5 6 0 -0.594999 0.817195 -1.819952 6 6 0 0.521272 0.759574 -2.631700 7 1 0 1.439804 -1.594113 -3.109700 8 1 0 -0.252119 -2.290517 -1.517839 9 1 0 -1.528445 0.478877 -2.235788 10 1 0 1.411833 1.278403 -2.325000 11 1 0 0.400704 0.660543 -3.694207 12 1 0 2.304637 -0.658817 -1.822787 13 1 0 -0.340812 -1.416084 0.742494 14 1 0 1.231467 -0.551520 0.498917 15 1 0 0.338663 1.385701 -0.003296 16 1 0 -1.379912 0.838573 0.157987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381418 0.000000 3 C 2.413117 1.381418 0.000000 4 C 3.225528 2.803158 2.140304 0.000000 5 C 2.803158 2.779688 2.803158 1.381418 0.000000 6 C 2.140304 2.803158 3.225528 2.413117 1.381418 7 H 1.073901 2.128096 3.376848 4.106320 3.408560 8 H 2.106390 1.076430 2.106390 3.337945 3.141133 9 H 3.337945 3.141133 3.337945 2.106390 1.076430 10 H 2.417967 3.253692 3.467579 2.708115 2.120179 11 H 2.571386 3.408560 4.106320 3.376848 2.128096 12 H 1.075336 2.120179 2.708115 3.467579 3.253692 13 H 3.376848 2.128096 1.073901 2.571386 3.408560 14 H 2.708115 2.120179 1.075336 2.417967 3.253692 15 H 3.467579 3.253692 2.417967 1.075336 2.120179 16 H 4.106320 3.408560 2.571386 1.073901 2.128096 6 7 8 9 10 6 C 0.000000 7 H 2.571386 0.000000 8 H 3.337945 2.425202 0.000000 9 H 2.106390 3.724448 3.132731 0.000000 10 H 1.075336 2.977900 4.019632 3.048350 0.000000 11 H 1.073901 2.550462 3.724448 2.425202 1.810762 12 H 2.417967 1.810762 3.048350 4.019632 2.191379 13 H 4.106320 4.247550 2.425202 3.724448 4.443146 14 H 3.467579 3.761983 3.048350 4.019632 3.369815 15 H 2.708115 4.443146 4.019632 3.048350 2.559983 16 H 3.376848 4.954446 3.724448 2.425202 3.761983 11 12 13 14 15 11 H 0.000000 12 H 2.977900 0.000000 13 H 4.954446 3.761983 0.000000 14 H 4.443146 2.559983 1.810762 0.000000 15 H 3.761983 3.369815 2.977900 2.191379 0.000000 16 H 4.247550 4.443146 2.550462 2.977900 1.810762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206559 1.070152 0.178221 2 6 0 0.000000 1.389844 -0.413665 3 6 0 1.206559 1.070152 0.178221 4 6 0 1.206559 -1.070152 0.178221 5 6 0 0.000000 -1.389844 -0.413665 6 6 0 -1.206559 -1.070152 0.178221 7 1 0 -2.123775 1.275231 -0.341317 8 1 0 0.000000 1.566365 -1.475522 9 1 0 0.000000 -1.566365 -1.475522 10 1 0 -1.279992 -1.095689 1.250743 11 1 0 -2.123775 -1.275231 -0.341317 12 1 0 -1.279992 1.095689 1.250743 13 1 0 2.123775 1.275231 -0.341317 14 1 0 1.279992 1.095689 1.250743 15 1 0 1.279992 -1.095689 1.250743 16 1 0 2.123775 -1.275231 -0.341317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343562 3.7585289 2.3800805 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8171420446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602796492 A.U. after 8 cycles Convg = 0.1287D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000505514 0.000488118 0.000493662 2 6 -0.000255112 -0.000087606 -0.000113873 3 6 0.000720363 0.000466637 0.000028856 4 6 0.000811962 0.000267883 0.000080382 5 6 -0.000212261 -0.000180584 -0.000089769 6 6 0.000597113 0.000289364 0.000545188 7 1 0.000191832 0.000000495 0.000044556 8 1 0.000031474 -0.000027937 0.000015839 9 1 -0.000002057 0.000044817 -0.000003022 10 1 -0.000640967 -0.000342379 -0.000478465 11 1 0.000120185 0.000155957 0.000004253 12 1 -0.000585457 -0.000462825 -0.000447239 13 1 0.000158305 0.000003847 0.000117089 14 1 -0.000736021 -0.000447772 -0.000121509 15 1 -0.000791531 -0.000327325 -0.000152735 16 1 0.000086658 0.000159309 0.000076786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811962 RMS 0.000362532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000832485 RMS 0.000187894 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 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 --- 0.00577 0.01391 0.01724 0.01858 0.01954 Eigenvalues --- 0.04052 0.04053 0.05242 0.05456 0.05694 Eigenvalues --- 0.06268 0.06401 0.06576 0.06604 0.06825 Eigenvalues --- 0.07637 0.07846 0.08182 0.08278 0.08674 Eigenvalues --- 0.09509 0.09823 0.10206 0.14942 0.14965 Eigenvalues --- 0.15900 0.19255 0.23339 0.34591 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35557 0.38286 0.38508 0.40276 Eigenvalues --- 0.41863 0.504571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21800 0.21800 0.21496 0.21496 0.21496 D15 D37 D16 D33 D17 1 0.21496 0.21193 0.21193 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05982 -0.00297 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 -0.00003 0.01724 4 R4 -0.05982 0.00297 -0.00001 0.01858 5 R5 0.00000 0.00000 0.00000 0.01954 6 R6 0.58109 0.00000 0.00000 0.04052 7 R7 -0.00433 0.00000 0.00000 0.04053 8 R8 -0.00346 0.00000 0.00000 0.05242 9 R9 -0.05982 -0.00297 0.00000 0.05456 10 R10 -0.00346 0.00000 -0.00036 0.05694 11 R11 -0.00433 0.00000 0.00000 0.06268 12 R12 0.05982 0.00297 0.00000 0.06401 13 R13 0.00000 0.00000 0.00000 0.06576 14 R14 0.00346 0.00000 0.00029 0.06604 15 R15 0.00433 0.00000 0.00000 0.06825 16 R16 -0.58109 0.00000 0.00018 0.07637 17 A1 -0.04571 0.01066 0.00000 0.07846 18 A2 -0.01944 -0.00920 0.00000 0.08182 19 A3 -0.01866 0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08674 21 A5 -0.01014 -0.00436 -0.00002 0.09509 22 A6 0.01014 0.00436 0.00000 0.09823 23 A7 -0.10895 0.00863 -0.00002 0.10206 24 A8 0.04571 -0.01066 0.00000 0.14942 25 A9 0.01944 0.00920 0.00000 0.14965 26 A10 -0.04492 0.00996 0.00000 0.15900 27 A11 -0.00798 -0.01332 0.00000 0.19255 28 A12 0.01866 -0.00117 -0.00028 0.23339 29 A13 -0.10895 -0.00863 0.00030 0.34591 30 A14 -0.00798 0.01332 0.00000 0.34595 31 A15 -0.04492 -0.00996 0.00000 0.34595 32 A16 0.01944 -0.00920 0.00000 0.34595 33 A17 0.04571 0.01066 0.00000 0.34621 34 A18 0.01866 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01014 -0.00436 0.00000 0.34847 37 A21 -0.01014 0.00436 0.00000 0.35557 38 A22 -0.01944 0.00920 0.00000 0.38286 39 A23 -0.04571 -0.01066 -0.00164 0.38508 40 A24 -0.01866 -0.00117 0.00000 0.40276 41 A25 0.10895 -0.00863 0.00000 0.41863 42 A26 0.04492 -0.00996 0.00005 0.50457 43 A27 0.00798 0.01332 0.000001000.00000 44 A28 0.10895 0.00863 0.000001000.00000 45 A29 0.00798 -0.01332 0.000001000.00000 46 A30 0.04492 0.00996 0.000001000.00000 47 D1 -0.16564 -0.08393 0.000001000.00000 48 D2 -0.16358 -0.08304 0.000001000.00000 49 D3 0.01293 -0.08966 0.000001000.00000 50 D4 0.01499 -0.08877 0.000001000.00000 51 D5 -0.05494 -0.09731 0.000001000.00000 52 D6 -0.16564 -0.08393 0.000001000.00000 53 D7 0.01293 -0.08966 0.000001000.00000 54 D8 -0.05287 -0.09642 0.000001000.00000 55 D9 -0.16358 -0.08304 0.000001000.00000 56 D10 0.01499 -0.08877 0.000001000.00000 57 D11 0.00000 0.20367 0.000001000.00000 58 D12 0.00005 0.21083 0.000001000.00000 59 D13 -0.01190 0.20780 0.000001000.00000 60 D14 0.01190 0.20780 0.000001000.00000 61 D15 0.01195 0.21496 0.000001000.00000 62 D16 0.00000 0.21193 0.000001000.00000 63 D17 -0.00005 0.21083 0.000001000.00000 64 D18 0.00000 0.21800 0.000001000.00000 65 D19 -0.01195 0.21496 0.000001000.00000 66 D20 0.05494 -0.09731 0.000001000.00000 67 D21 0.05287 -0.09642 0.000001000.00000 68 D22 -0.01293 -0.08966 0.000001000.00000 69 D23 -0.01499 -0.08877 0.000001000.00000 70 D24 0.16564 -0.08393 0.000001000.00000 71 D25 0.16358 -0.08304 0.000001000.00000 72 D26 -0.01293 -0.08966 0.000001000.00000 73 D27 0.16564 -0.08393 0.000001000.00000 74 D28 -0.01499 -0.08877 0.000001000.00000 75 D29 0.16358 -0.08304 0.000001000.00000 76 D30 -0.05494 -0.09731 0.000001000.00000 77 D31 -0.05287 -0.09642 0.000001000.00000 78 D32 0.00000 0.20367 0.000001000.00000 79 D33 0.00005 0.21083 0.000001000.00000 80 D34 -0.01190 0.20780 0.000001000.00000 81 D35 0.01190 0.20780 0.000001000.00000 82 D36 0.01195 0.21496 0.000001000.00000 83 D37 0.00000 0.21193 0.000001000.00000 84 D38 -0.00005 0.21083 0.000001000.00000 85 D39 0.00000 0.21800 0.000001000.00000 86 D40 -0.01195 0.21496 0.000001000.00000 87 D41 0.05494 -0.09731 0.000001000.00000 88 D42 0.05287 -0.09642 0.000001000.00000 RFO step: Lambda0=5.770174425D-03 Lambda=-1.15658903D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161297 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 8.91D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00002 0.00000 0.00002 -0.00046 2.61004 R2 2.02938 -0.00003 0.00000 0.00005 0.00005 2.02943 R3 2.03209 -0.00083 0.00000 -0.00207 0.00176 2.03385 R4 2.61050 0.00002 0.00000 -0.00004 -0.00046 2.61004 R5 2.03416 -0.00001 0.00000 -0.00009 -0.00009 2.03407 R6 4.04459 0.00004 0.00000 -0.00024 0.00028 4.04486 R7 2.02938 -0.00003 0.00000 0.00005 0.00005 2.02943 R8 2.03209 -0.00083 0.00000 -0.00207 0.00176 2.03385 R9 2.61050 0.00002 0.00000 0.00002 -0.00046 2.61004 R10 2.03209 -0.00083 0.00000 -0.00207 0.00176 2.03385 R11 2.02938 -0.00003 0.00000 0.00005 0.00005 2.02943 R12 2.61050 0.00002 0.00000 -0.00004 -0.00046 2.61004 R13 2.03416 -0.00001 0.00000 -0.00009 -0.00009 2.03407 R14 2.03209 -0.00083 0.00000 -0.00207 0.00176 2.03385 R15 2.02938 -0.00003 0.00000 0.00005 0.00005 2.02943 R16 4.04459 0.00004 0.00000 -0.00024 0.00028 4.04486 A1 2.08807 0.00000 0.00000 0.00002 -0.00008 2.08798 A2 2.07315 0.00009 0.00000 0.00137 -0.00093 2.07222 A3 2.00387 -0.00013 0.00000 -0.00208 0.00130 2.00517 A4 2.12436 -0.00008 0.00000 -0.00062 0.00081 2.12518 A5 2.04948 0.00004 0.00000 0.00041 -0.00040 2.04908 A6 2.04948 0.00004 0.00000 0.00032 -0.00040 2.04908 A7 1.80434 0.00000 0.00000 -0.00015 -0.00011 1.80422 A8 2.08807 0.00000 0.00000 0.00025 -0.00008 2.08798 A9 2.07315 0.00009 0.00000 0.00117 -0.00093 2.07222 A10 1.76294 0.00003 0.00000 0.00060 0.00012 1.76306 A11 1.59455 0.00005 0.00000 0.00072 -0.00053 1.59402 A12 2.00387 -0.00013 0.00000 -0.00205 0.00130 2.00517 A13 1.80434 0.00000 0.00000 0.00004 -0.00011 1.80422 A14 1.59455 0.00005 0.00000 0.00043 -0.00053 1.59402 A15 1.76294 0.00003 0.00000 0.00082 0.00012 1.76306 A16 2.07315 0.00009 0.00000 0.00137 -0.00093 2.07222 A17 2.08807 0.00000 0.00000 0.00002 -0.00008 2.08798 A18 2.00387 -0.00013 0.00000 -0.00208 0.00130 2.00517 A19 2.12436 -0.00008 0.00000 -0.00062 0.00081 2.12518 A20 2.04948 0.00004 0.00000 0.00041 -0.00040 2.04908 A21 2.04948 0.00004 0.00000 0.00032 -0.00040 2.04908 A22 2.07315 0.00009 0.00000 0.00117 -0.00093 2.07222 A23 2.08807 0.00000 0.00000 0.00025 -0.00008 2.08798 A24 2.00387 -0.00013 0.00000 -0.00205 0.00130 2.00517 A25 1.80434 0.00000 0.00000 0.00004 -0.00011 1.80422 A26 1.76294 0.00003 0.00000 0.00082 0.00012 1.76306 A27 1.59455 0.00005 0.00000 0.00043 -0.00053 1.59402 A28 1.80434 0.00000 0.00000 -0.00015 -0.00011 1.80422 A29 1.59455 0.00005 0.00000 0.00072 -0.00053 1.59402 A30 1.76294 0.00003 0.00000 0.00060 0.00012 1.76306 D1 -3.07033 -0.00009 0.00000 -0.00045 0.00018 -3.07015 D2 -0.30302 -0.00005 0.00000 -0.00004 0.00012 -0.30290 D3 0.60000 0.00004 0.00000 0.00159 -0.00079 0.59921 D4 -2.91587 0.00008 0.00000 0.00200 -0.00085 -2.91673 D5 1.13000 0.00005 0.00000 0.00152 -0.00021 1.12979 D6 3.07033 0.00009 0.00000 0.00228 -0.00018 3.07015 D7 -0.60000 -0.00004 0.00000 0.00037 0.00079 -0.59921 D8 -1.63731 0.00000 0.00000 0.00109 -0.00015 -1.63746 D9 0.30302 0.00005 0.00000 0.00185 -0.00012 0.30290 D10 2.91587 -0.00008 0.00000 -0.00006 0.00085 2.91673 D11 0.00000 0.00000 0.00000 -0.00223 0.00000 0.00000 D12 -2.09522 -0.00011 0.00000 -0.00378 0.00114 -2.09408 D13 2.17016 0.00002 0.00000 -0.00184 -0.00008 2.17007 D14 -2.17016 -0.00002 0.00000 -0.00270 0.00008 -2.17007 D15 2.01780 -0.00012 0.00000 -0.00425 0.00123 2.01903 D16 0.00000 0.00000 0.00000 -0.00232 0.00000 0.00000 D17 2.09522 0.00011 0.00000 -0.00083 -0.00114 2.09408 D18 0.00000 0.00000 0.00000 -0.00238 0.00000 0.00000 D19 -2.01780 0.00012 0.00000 -0.00044 -0.00123 -2.01903 D20 -1.13000 -0.00005 0.00000 0.00061 0.00021 -1.12979 D21 1.63731 0.00000 0.00000 0.00102 0.00015 1.63746 D22 0.60000 0.00004 0.00000 0.00159 -0.00079 0.59921 D23 -2.91587 0.00008 0.00000 0.00200 -0.00085 -2.91673 D24 -3.07033 -0.00009 0.00000 -0.00045 0.00018 -3.07015 D25 -0.30302 -0.00005 0.00000 -0.00004 0.00012 -0.30290 D26 -0.60000 -0.00004 0.00000 0.00037 0.00079 -0.59921 D27 3.07033 0.00009 0.00000 0.00228 -0.00018 3.07015 D28 2.91587 -0.00008 0.00000 -0.00006 0.00085 2.91673 D29 0.30302 0.00005 0.00000 0.00185 -0.00012 0.30290 D30 -1.13000 -0.00005 0.00000 0.00061 0.00021 -1.12979 D31 1.63731 0.00000 0.00000 0.00102 0.00015 1.63746 D32 0.00000 0.00000 0.00000 -0.00223 0.00000 0.00000 D33 2.09522 0.00011 0.00000 -0.00083 -0.00114 2.09408 D34 -2.17016 -0.00002 0.00000 -0.00270 0.00008 -2.17007 D35 2.17016 0.00002 0.00000 -0.00184 -0.00008 2.17007 D36 -2.01780 0.00012 0.00000 -0.00044 -0.00123 -2.01903 D37 0.00000 0.00000 0.00000 -0.00232 0.00000 0.00000 D38 -2.09522 -0.00011 0.00000 -0.00378 0.00114 -2.09408 D39 0.00000 0.00000 0.00000 -0.00238 0.00000 0.00000 D40 2.01780 -0.00012 0.00000 -0.00425 0.00123 2.01903 D41 1.13000 0.00005 0.00000 0.00152 -0.00021 1.12979 D42 -1.63731 0.00000 0.00000 0.00109 -0.00015 -1.63746 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy= 1.258913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392647 -1.132950 -2.141524 2 6 0 0.537230 -1.640099 -1.183034 3 6 0 0.380994 -1.031803 0.047092 4 6 0 -0.491060 0.860395 -0.443450 5 6 0 -0.595149 0.816955 -1.820011 6 6 0 0.520592 0.759248 -2.632065 7 1 0 1.438765 -1.594882 -3.109930 8 1 0 -0.252339 -2.290495 -1.517941 9 1 0 -1.528557 0.478664 -2.235830 10 1 0 1.411881 1.278088 -2.324226 11 1 0 0.399499 0.660134 -3.694530 12 1 0 2.304297 -0.658292 -1.822231 13 1 0 -0.341687 -1.416869 0.741911 14 1 0 1.231687 -0.551050 0.498260 15 1 0 0.339271 1.385330 -0.003735 16 1 0 -1.380953 0.838147 0.157311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381174 0.000000 3 C 2.413237 1.381174 0.000000 4 C 3.225715 2.803005 2.140449 0.000000 5 C 2.803005 2.779413 2.803005 1.381174 0.000000 6 C 2.140449 2.803005 3.225715 2.413237 1.381174 7 H 1.073926 2.127848 3.376792 4.106425 3.408468 8 H 2.105883 1.076381 2.105883 3.337608 3.140862 9 H 3.337608 3.140862 3.337608 2.105883 1.076381 10 H 2.418027 3.253176 3.467200 2.707947 2.120153 11 H 2.571638 3.408468 4.106425 3.376792 2.127848 12 H 1.076269 2.120153 2.707947 3.467200 3.253176 13 H 3.376792 2.127848 1.073926 2.571638 3.408468 14 H 2.707947 2.120153 1.076269 2.418027 3.253176 15 H 3.467200 3.253176 2.418027 1.076269 2.120153 16 H 4.106425 3.408468 2.571638 1.073926 2.127848 6 7 8 9 10 6 C 0.000000 7 H 2.571638 0.000000 8 H 3.337608 2.424487 0.000000 9 H 2.105883 3.724063 3.132466 0.000000 10 H 1.076269 2.978591 4.019267 3.048453 0.000000 11 H 1.073926 2.550868 3.724063 2.424487 1.812323 12 H 2.418027 1.812323 3.048453 4.019267 2.190428 13 H 4.106425 4.247161 2.424487 3.724063 4.442858 14 H 3.467200 3.761848 3.048453 4.019267 3.368182 15 H 2.707947 4.442858 4.019267 3.048453 2.558647 16 H 3.376792 4.954321 3.724063 2.424487 3.761848 11 12 13 14 15 11 H 0.000000 12 H 2.978591 0.000000 13 H 4.954321 3.761848 0.000000 14 H 4.442858 2.558647 1.812323 0.000000 15 H 3.761848 3.368182 2.978591 2.190428 0.000000 16 H 4.247161 4.442858 2.550868 2.978591 1.812323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206618 1.070225 0.177996 2 6 0 0.000000 1.389707 -0.413313 3 6 0 1.206618 1.070225 0.177996 4 6 0 1.206618 -1.070225 0.177996 5 6 0 0.000000 -1.389707 -0.413313 6 6 0 -1.206618 -1.070225 0.177996 7 1 0 -2.123580 1.275434 -0.341992 8 1 0 0.000000 1.566233 -1.475120 9 1 0 0.000000 -1.566233 -1.475120 10 1 0 -1.279323 -1.095214 1.251515 11 1 0 -2.123580 -1.275434 -0.341992 12 1 0 -1.279323 1.095214 1.251515 13 1 0 2.123580 1.275434 -0.341992 14 1 0 1.279323 1.095214 1.251515 15 1 0 1.279323 -1.095214 1.251515 16 1 0 2.123580 -1.275434 -0.341992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346378 3.7587589 2.3801695 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8194546034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602783888 A.U. after 8 cycles Convg = 0.1382D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001149762 0.000922807 0.000743555 2 6 -0.000517074 -0.000356067 -0.000222554 3 6 0.001343464 0.000903440 0.000324499 4 6 0.001487641 0.000590601 0.000405600 5 6 -0.000560343 -0.000262182 -0.000246893 6 6 0.001293939 0.000609968 0.000824657 7 1 0.000287904 0.000058520 0.000080735 8 1 -0.000008498 -0.000089825 0.000000223 9 1 -0.000070422 0.000044538 -0.000034610 10 1 -0.001183145 -0.000644172 -0.000844566 11 1 0.000219404 0.000207153 0.000042203 12 1 -0.001096669 -0.000831810 -0.000795922 13 1 0.000250159 0.000062294 0.000162393 14 1 -0.001345652 -0.000806916 -0.000257269 15 1 -0.001432129 -0.000619278 -0.000305913 16 1 0.000181659 0.000210927 0.000123861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487641 RMS 0.000681495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001531899 RMS 0.000347991 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00577 0.01391 0.01615 0.01711 0.01953 Eigenvalues --- 0.04049 0.04054 0.05243 0.05282 0.05459 Eigenvalues --- 0.06267 0.06271 0.06402 0.06578 0.06825 Eigenvalues --- 0.07651 0.07846 0.08181 0.08278 0.08676 Eigenvalues --- 0.09375 0.09821 0.10294 0.14944 0.14967 Eigenvalues --- 0.15898 0.19260 0.23526 0.34576 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35534 0.38287 0.38715 0.40279 Eigenvalues --- 0.41863 0.508961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D40 1 0.21801 0.21801 0.21497 0.21497 0.21497 D15 D16 D37 D17 D33 1 0.21497 0.21193 0.21193 0.21084 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05982 -0.00297 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 -0.00011 0.01615 4 R4 -0.05982 0.00297 -0.00002 0.01711 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58111 0.00000 0.00000 0.04049 7 R7 -0.00433 0.00000 0.00000 0.04054 8 R8 -0.00346 0.00000 0.00000 0.05243 9 R9 -0.05982 -0.00297 -0.00056 0.05282 10 R10 -0.00346 0.00000 0.00000 0.05459 11 R11 -0.00433 0.00000 0.00042 0.06267 12 R12 0.05982 0.00297 0.00000 0.06271 13 R13 0.00000 0.00000 0.00000 0.06402 14 R14 0.00346 0.00000 0.00000 0.06578 15 R15 0.00433 0.00000 0.00000 0.06825 16 R16 -0.58111 0.00000 0.00032 0.07651 17 A1 -0.04571 0.01067 0.00000 0.07846 18 A2 -0.01938 -0.00921 0.00000 0.08181 19 A3 -0.01865 0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08676 21 A5 -0.01013 -0.00436 -0.00011 0.09375 22 A6 0.01013 0.00436 0.00000 0.09821 23 A7 -0.10898 0.00862 0.00004 0.10294 24 A8 0.04571 -0.01067 0.00000 0.14944 25 A9 0.01938 0.00921 0.00000 0.14967 26 A10 -0.04495 0.00996 0.00000 0.15898 27 A11 -0.00804 -0.01332 0.00000 0.19260 28 A12 0.01865 -0.00117 -0.00061 0.23526 29 A13 -0.10898 -0.00862 0.00048 0.34576 30 A14 -0.00804 0.01332 0.00000 0.34595 31 A15 -0.04495 -0.00996 0.00000 0.34595 32 A16 0.01938 -0.00921 0.00000 0.34595 33 A17 0.04571 0.01067 0.00000 0.34621 34 A18 0.01865 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01013 -0.00436 0.00000 0.34847 37 A21 -0.01013 0.00436 -0.00004 0.35534 38 A22 -0.01938 0.00921 0.00000 0.38287 39 A23 -0.04571 -0.01067 -0.00302 0.38715 40 A24 -0.01865 -0.00117 0.00000 0.40279 41 A25 0.10898 -0.00862 0.00000 0.41863 42 A26 0.04495 -0.00996 0.00057 0.50896 43 A27 0.00804 0.01332 0.000001000.00000 44 A28 0.10898 0.00862 0.000001000.00000 45 A29 0.00804 -0.01332 0.000001000.00000 46 A30 0.04495 0.00996 0.000001000.00000 47 D1 -0.16563 -0.08393 0.000001000.00000 48 D2 -0.16357 -0.08304 0.000001000.00000 49 D3 0.01291 -0.08964 0.000001000.00000 50 D4 0.01497 -0.08876 0.000001000.00000 51 D5 -0.05489 -0.09731 0.000001000.00000 52 D6 -0.16563 -0.08393 0.000001000.00000 53 D7 0.01291 -0.08964 0.000001000.00000 54 D8 -0.05283 -0.09642 0.000001000.00000 55 D9 -0.16357 -0.08304 0.000001000.00000 56 D10 0.01497 -0.08876 0.000001000.00000 57 D11 0.00000 0.20367 0.000001000.00000 58 D12 0.00002 0.21084 0.000001000.00000 59 D13 -0.01192 0.20780 0.000001000.00000 60 D14 0.01192 0.20780 0.000001000.00000 61 D15 0.01194 0.21497 0.000001000.00000 62 D16 0.00000 0.21193 0.000001000.00000 63 D17 -0.00002 0.21084 0.000001000.00000 64 D18 0.00000 0.21801 0.000001000.00000 65 D19 -0.01194 0.21497 0.000001000.00000 66 D20 0.05489 -0.09731 0.000001000.00000 67 D21 0.05283 -0.09642 0.000001000.00000 68 D22 -0.01291 -0.08964 0.000001000.00000 69 D23 -0.01497 -0.08876 0.000001000.00000 70 D24 0.16563 -0.08393 0.000001000.00000 71 D25 0.16357 -0.08304 0.000001000.00000 72 D26 -0.01291 -0.08964 0.000001000.00000 73 D27 0.16563 -0.08393 0.000001000.00000 74 D28 -0.01497 -0.08876 0.000001000.00000 75 D29 0.16357 -0.08304 0.000001000.00000 76 D30 -0.05489 -0.09731 0.000001000.00000 77 D31 -0.05283 -0.09642 0.000001000.00000 78 D32 0.00000 0.20367 0.000001000.00000 79 D33 0.00002 0.21084 0.000001000.00000 80 D34 -0.01192 0.20780 0.000001000.00000 81 D35 0.01192 0.20780 0.000001000.00000 82 D36 0.01194 0.21497 0.000001000.00000 83 D37 0.00000 0.21193 0.000001000.00000 84 D38 -0.00002 0.21084 0.000001000.00000 85 D39 0.00000 0.21801 0.000001000.00000 86 D40 -0.01194 0.21497 0.000001000.00000 87 D41 0.05489 -0.09731 0.000001000.00000 88 D42 0.05283 -0.09642 0.000001000.00000 RFO step: Lambda0=5.769793870D-03 Lambda=-3.73345217D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236542 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 1.22D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61004 0.00026 0.00000 0.00040 -0.00027 2.60978 R2 2.02943 -0.00009 0.00000 0.00003 0.00003 2.02946 R3 2.03385 -0.00153 0.00000 -0.00381 0.00144 2.03529 R4 2.61004 0.00026 0.00000 0.00031 -0.00027 2.60978 R5 2.03407 0.00006 0.00000 -0.00008 -0.00008 2.03398 R6 4.04486 0.00008 0.00000 -0.00114 -0.00044 4.04443 R7 2.02943 -0.00009 0.00000 0.00003 0.00003 2.02946 R8 2.03385 -0.00153 0.00000 -0.00381 0.00144 2.03529 R9 2.61004 0.00026 0.00000 0.00040 -0.00027 2.60978 R10 2.03385 -0.00153 0.00000 -0.00381 0.00144 2.03529 R11 2.02943 -0.00009 0.00000 0.00003 0.00003 2.02946 R12 2.61004 0.00026 0.00000 0.00031 -0.00027 2.60978 R13 2.03407 0.00006 0.00000 -0.00008 -0.00008 2.03398 R14 2.03385 -0.00153 0.00000 -0.00381 0.00144 2.03529 R15 2.02943 -0.00009 0.00000 0.00003 0.00003 2.02946 R16 4.04486 0.00008 0.00000 -0.00114 -0.00044 4.04443 A1 2.08798 0.00002 0.00000 -0.00003 -0.00018 2.08781 A2 2.07222 0.00015 0.00000 0.00248 -0.00067 2.07154 A3 2.00517 -0.00022 0.00000 -0.00367 0.00096 2.00613 A4 2.12518 -0.00020 0.00000 -0.00132 0.00064 2.12581 A5 2.04908 0.00011 0.00000 0.00084 -0.00027 2.04881 A6 2.04908 0.00011 0.00000 0.00071 -0.00027 2.04881 A7 1.80422 0.00001 0.00000 0.00003 0.00008 1.80430 A8 2.08798 0.00002 0.00000 0.00028 -0.00018 2.08781 A9 2.07222 0.00015 0.00000 0.00220 -0.00067 2.07154 A10 1.76306 0.00001 0.00000 0.00062 -0.00004 1.76302 A11 1.59402 0.00008 0.00000 0.00149 -0.00021 1.59380 A12 2.00517 -0.00022 0.00000 -0.00363 0.00096 2.00613 A13 1.80422 0.00001 0.00000 0.00029 0.00008 1.80430 A14 1.59402 0.00008 0.00000 0.00110 -0.00021 1.59380 A15 1.76306 0.00001 0.00000 0.00092 -0.00004 1.76302 A16 2.07222 0.00015 0.00000 0.00248 -0.00067 2.07154 A17 2.08798 0.00002 0.00000 -0.00003 -0.00018 2.08781 A18 2.00517 -0.00022 0.00000 -0.00367 0.00096 2.00613 A19 2.12518 -0.00020 0.00000 -0.00132 0.00064 2.12581 A20 2.04908 0.00011 0.00000 0.00084 -0.00027 2.04881 A21 2.04908 0.00011 0.00000 0.00071 -0.00027 2.04881 A22 2.07222 0.00015 0.00000 0.00220 -0.00067 2.07154 A23 2.08798 0.00002 0.00000 0.00028 -0.00018 2.08781 A24 2.00517 -0.00022 0.00000 -0.00363 0.00096 2.00613 A25 1.80422 0.00001 0.00000 0.00029 0.00008 1.80430 A26 1.76306 0.00001 0.00000 0.00092 -0.00004 1.76302 A27 1.59402 0.00008 0.00000 0.00110 -0.00021 1.59380 A28 1.80422 0.00001 0.00000 0.00003 0.00008 1.80430 A29 1.59402 0.00008 0.00000 0.00149 -0.00021 1.59380 A30 1.76306 0.00001 0.00000 0.00062 -0.00004 1.76302 D1 -3.07015 -0.00012 0.00000 -0.00027 0.00060 -3.06955 D2 -0.30290 -0.00005 0.00000 0.00058 0.00080 -0.30210 D3 0.59921 0.00006 0.00000 0.00335 0.00009 0.59930 D4 -2.91673 0.00012 0.00000 0.00420 0.00030 -2.91643 D5 1.12979 0.00009 0.00000 0.00185 -0.00052 1.12927 D6 3.07015 0.00012 0.00000 0.00278 -0.00060 3.06955 D7 -0.59921 -0.00006 0.00000 -0.00067 -0.00009 -0.59930 D8 -1.63746 0.00003 0.00000 0.00097 -0.00073 -1.63819 D9 0.30290 0.00005 0.00000 0.00190 -0.00080 0.30210 D10 2.91673 -0.00012 0.00000 -0.00155 -0.00030 2.91643 D11 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 D12 -2.09408 -0.00018 0.00000 -0.00599 0.00075 -2.09333 D13 2.17007 0.00003 0.00000 -0.00258 -0.00018 2.16989 D14 -2.17007 -0.00003 0.00000 -0.00363 0.00018 -2.16989 D15 2.01903 -0.00021 0.00000 -0.00658 0.00093 2.01996 D16 0.00000 0.00000 0.00000 -0.00317 0.00000 0.00000 D17 2.09408 0.00018 0.00000 -0.00032 -0.00075 2.09333 D18 0.00000 0.00000 0.00000 -0.00326 0.00000 0.00000 D19 -2.01903 0.00021 0.00000 0.00015 -0.00093 -2.01996 D20 -1.12979 -0.00009 0.00000 0.00106 0.00052 -1.12927 D21 1.63746 -0.00003 0.00000 0.00191 0.00073 1.63819 D22 0.59921 0.00006 0.00000 0.00335 0.00009 0.59930 D23 -2.91673 0.00012 0.00000 0.00420 0.00030 -2.91643 D24 -3.07015 -0.00012 0.00000 -0.00027 0.00060 -3.06955 D25 -0.30290 -0.00005 0.00000 0.00058 0.00080 -0.30210 D26 -0.59921 -0.00006 0.00000 -0.00067 -0.00009 -0.59930 D27 3.07015 0.00012 0.00000 0.00278 -0.00060 3.06955 D28 2.91673 -0.00012 0.00000 -0.00155 -0.00030 2.91643 D29 0.30290 0.00005 0.00000 0.00190 -0.00080 0.30210 D30 -1.12979 -0.00009 0.00000 0.00106 0.00052 -1.12927 D31 1.63746 -0.00003 0.00000 0.00191 0.00073 1.63819 D32 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 D33 2.09408 0.00018 0.00000 -0.00032 -0.00075 2.09333 D34 -2.17007 -0.00003 0.00000 -0.00363 0.00018 -2.16989 D35 2.17007 0.00003 0.00000 -0.00258 -0.00018 2.16989 D36 -2.01903 0.00021 0.00000 0.00015 -0.00093 -2.01996 D37 0.00000 0.00000 0.00000 -0.00317 0.00000 0.00000 D38 -2.09408 -0.00018 0.00000 -0.00599 0.00075 -2.09333 D39 0.00000 0.00000 0.00000 -0.00326 0.00000 0.00000 D40 2.01903 -0.00021 0.00000 -0.00658 0.00093 2.01996 D41 1.12979 0.00009 0.00000 0.00185 -0.00052 1.12927 D42 -1.63746 0.00003 0.00000 0.00097 -0.00073 -1.63819 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.002579 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy= 1.516937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391856 -1.133301 -2.141974 2 6 0 0.536880 -1.640252 -1.183188 3 6 0 0.380126 -1.032146 0.046807 4 6 0 -0.491834 0.859848 -0.443681 5 6 0 -0.595464 0.816726 -1.820146 6 6 0 0.519896 0.758693 -2.632463 7 1 0 1.437400 -1.595440 -3.110328 8 1 0 -0.252300 -2.291153 -1.517893 9 1 0 -1.529014 0.479082 -2.236060 10 1 0 1.411775 1.277726 -2.324003 11 1 0 0.398259 0.659304 -3.694857 12 1 0 2.303924 -0.658073 -1.822158 13 1 0 -0.342895 -1.417443 0.741172 14 1 0 1.231508 -0.550851 0.497913 15 1 0 0.339359 1.384948 -0.003932 16 1 0 -1.382036 0.837301 0.156643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381034 0.000000 3 C 2.413419 1.381034 0.000000 4 C 3.225698 2.802788 2.140218 0.000000 5 C 2.802788 2.779327 2.802788 1.381034 0.000000 6 C 2.140218 2.802788 3.225698 2.413419 1.381034 7 H 1.073944 2.127630 3.376778 4.106262 3.408175 8 H 2.105551 1.076338 2.105551 3.337680 3.141342 9 H 3.337680 3.141342 3.337680 2.105551 1.076338 10 H 2.417970 3.252921 3.467066 2.708129 2.120237 11 H 2.571403 3.408175 4.106262 3.376778 2.127630 12 H 1.077029 2.120237 2.708129 3.467066 3.252921 13 H 3.376778 2.127630 1.073944 2.571403 3.408175 14 H 2.708129 2.120237 1.077029 2.417970 3.252921 15 H 3.467066 3.252921 2.417970 1.077029 2.120237 16 H 4.106262 3.408175 2.571403 1.073944 2.127630 6 7 8 9 10 6 C 0.000000 7 H 2.571403 0.000000 8 H 3.337680 2.423829 0.000000 9 H 2.105551 3.723922 3.133682 0.000000 10 H 1.077029 2.978934 4.019434 3.048574 0.000000 11 H 1.073944 2.550561 3.723922 2.423829 1.813533 12 H 2.417970 1.813533 3.048574 4.019434 2.189771 13 H 4.106262 4.246785 2.423829 3.723922 4.442758 14 H 3.467066 3.762041 3.048574 4.019434 3.367402 15 H 2.708129 4.442758 4.019434 3.048574 2.558183 16 H 3.376778 4.953841 3.723922 2.423829 3.762041 11 12 13 14 15 11 H 0.000000 12 H 2.978934 0.000000 13 H 4.953841 3.762041 0.000000 14 H 4.442758 2.558183 1.813533 0.000000 15 H 3.762041 3.367402 2.978934 2.189771 0.000000 16 H 4.246785 4.442758 2.550561 2.978934 1.813533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206710 1.070109 0.177799 2 6 0 0.000000 1.389664 -0.412955 3 6 0 1.206710 1.070109 0.177799 4 6 0 1.206710 -1.070109 0.177799 5 6 0 0.000000 -1.389664 -0.412955 6 6 0 -1.206710 -1.070109 0.177799 7 1 0 -2.123392 1.275280 -0.342733 8 1 0 0.000000 1.566841 -1.474610 9 1 0 0.000000 -1.566841 -1.474610 10 1 0 -1.279092 -1.094885 1.252108 11 1 0 -2.123392 -1.275280 -0.342733 12 1 0 -1.279092 1.094885 1.252108 13 1 0 2.123392 1.275280 -0.342733 14 1 0 1.279092 1.094885 1.252108 15 1 0 1.279092 -1.094885 1.252108 16 1 0 2.123392 -1.275280 -0.342733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346577 3.7593421 2.3802861 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8216353186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602768728 A.U. after 8 cycles Convg = 0.1356D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001651725 0.001238529 0.000965617 2 6 -0.000681513 -0.000558600 -0.000289203 3 6 0.001848947 0.001218810 0.000538947 4 6 0.002012439 0.000864061 0.000630913 5 6 -0.000803636 -0.000293616 -0.000357899 6 6 0.001815218 0.000883779 0.001057584 7 1 0.000376669 0.000088680 0.000110766 8 1 -0.000064735 -0.000104152 -0.000025109 9 1 -0.000113579 0.000001831 -0.000052585 10 1 -0.001618990 -0.000905014 -0.001122098 11 1 0.000294818 0.000266282 0.000064724 12 1 -0.001523889 -0.001111366 -0.001068602 13 1 0.000331620 0.000093184 0.000208224 14 1 -0.001839881 -0.001079772 -0.000384983 15 1 -0.001934982 -0.000873421 -0.000438479 16 1 0.000249769 0.000270786 0.000162182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012439 RMS 0.000935136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002098177 RMS 0.000477437 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00577 0.01391 0.01629 0.01711 0.01953 Eigenvalues --- 0.04048 0.04054 0.05067 0.05244 0.05461 Eigenvalues --- 0.06272 0.06394 0.06402 0.06579 0.06825 Eigenvalues --- 0.07715 0.07847 0.08180 0.08278 0.08677 Eigenvalues --- 0.09331 0.09821 0.10342 0.14946 0.14970 Eigenvalues --- 0.15898 0.19265 0.23392 0.34577 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35532 0.38287 0.38738 0.40282 Eigenvalues --- 0.41863 0.514231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21801 0.21801 0.21497 0.21497 0.21497 D15 D37 D16 D17 D33 1 0.21497 0.21193 0.21193 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05981 -0.00297 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 -0.00008 0.01629 4 R4 -0.05981 0.00297 -0.00003 0.01711 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58114 0.00000 0.00000 0.04048 7 R7 -0.00433 0.00000 0.00000 0.04054 8 R8 -0.00346 0.00000 -0.00071 0.05067 9 R9 -0.05981 -0.00297 0.00000 0.05244 10 R10 -0.00346 0.00000 0.00000 0.05461 11 R11 -0.00433 0.00000 0.00000 0.06272 12 R12 0.05981 0.00297 0.00053 0.06394 13 R13 0.00000 0.00000 0.00000 0.06402 14 R14 0.00346 0.00000 0.00000 0.06579 15 R15 0.00433 0.00000 0.00000 0.06825 16 R16 -0.58114 0.00000 0.00044 0.07715 17 A1 -0.04571 0.01066 0.00000 0.07847 18 A2 -0.01935 -0.00922 0.00000 0.08180 19 A3 -0.01866 0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08677 21 A5 -0.01013 -0.00435 -0.00019 0.09331 22 A6 0.01013 0.00435 0.00000 0.09821 23 A7 -0.10899 0.00861 0.00008 0.10342 24 A8 0.04571 -0.01066 0.00000 0.14946 25 A9 0.01935 0.00922 0.00000 0.14970 26 A10 -0.04499 0.00996 0.00000 0.15898 27 A11 -0.00807 -0.01331 0.00000 0.19265 28 A12 0.01866 -0.00117 -0.00092 0.23392 29 A13 -0.10899 -0.00861 0.00063 0.34577 30 A14 -0.00807 0.01331 0.00000 0.34595 31 A15 -0.04499 -0.00996 0.00000 0.34595 32 A16 0.01935 -0.00922 0.00000 0.34595 33 A17 0.04571 0.01066 0.00000 0.34621 34 A18 0.01866 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01013 -0.00435 0.00000 0.34847 37 A21 -0.01013 0.00435 -0.00006 0.35532 38 A22 -0.01935 0.00922 0.00000 0.38287 39 A23 -0.04571 -0.01066 -0.00413 0.38738 40 A24 -0.01866 -0.00117 0.00000 0.40282 41 A25 0.10899 -0.00861 0.00000 0.41863 42 A26 0.04499 -0.00996 0.00085 0.51423 43 A27 0.00807 0.01331 0.000001000.00000 44 A28 0.10899 0.00861 0.000001000.00000 45 A29 0.00807 -0.01331 0.000001000.00000 46 A30 0.04499 0.00996 0.000001000.00000 47 D1 -0.16561 -0.08393 0.000001000.00000 48 D2 -0.16355 -0.08305 0.000001000.00000 49 D3 0.01290 -0.08964 0.000001000.00000 50 D4 0.01496 -0.08875 0.000001000.00000 51 D5 -0.05485 -0.09731 0.000001000.00000 52 D6 -0.16561 -0.08393 0.000001000.00000 53 D7 0.01290 -0.08964 0.000001000.00000 54 D8 -0.05279 -0.09642 0.000001000.00000 55 D9 -0.16355 -0.08305 0.000001000.00000 56 D10 0.01496 -0.08875 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 0.00000 0.21083 0.000001000.00000 59 D13 -0.01193 0.20780 0.000001000.00000 60 D14 0.01193 0.20780 0.000001000.00000 61 D15 0.01194 0.21497 0.000001000.00000 62 D16 0.00000 0.21193 0.000001000.00000 63 D17 0.00000 0.21083 0.000001000.00000 64 D18 0.00000 0.21801 0.000001000.00000 65 D19 -0.01194 0.21497 0.000001000.00000 66 D20 0.05485 -0.09731 0.000001000.00000 67 D21 0.05279 -0.09642 0.000001000.00000 68 D22 -0.01290 -0.08964 0.000001000.00000 69 D23 -0.01496 -0.08875 0.000001000.00000 70 D24 0.16561 -0.08393 0.000001000.00000 71 D25 0.16355 -0.08305 0.000001000.00000 72 D26 -0.01290 -0.08964 0.000001000.00000 73 D27 0.16561 -0.08393 0.000001000.00000 74 D28 -0.01496 -0.08875 0.000001000.00000 75 D29 0.16355 -0.08305 0.000001000.00000 76 D30 -0.05485 -0.09731 0.000001000.00000 77 D31 -0.05279 -0.09642 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 0.00000 0.21083 0.000001000.00000 80 D34 -0.01193 0.20780 0.000001000.00000 81 D35 0.01193 0.20780 0.000001000.00000 82 D36 0.01194 0.21497 0.000001000.00000 83 D37 0.00000 0.21193 0.000001000.00000 84 D38 0.00000 0.21083 0.000001000.00000 85 D39 0.00000 0.21801 0.000001000.00000 86 D40 -0.01194 0.21497 0.000001000.00000 87 D41 0.05485 -0.09731 0.000001000.00000 88 D42 0.05279 -0.09642 0.000001000.00000 RFO step: Lambda0=5.769640387D-03 Lambda=-6.79758662D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261397 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 1.20D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00041 0.00000 0.00065 0.00000 2.60978 R2 2.02946 -0.00012 0.00000 0.00000 0.00000 2.02946 R3 2.03529 -0.00210 0.00000 -0.00527 -0.00009 2.03520 R4 2.60978 0.00041 0.00000 0.00056 0.00000 2.60978 R5 2.03398 0.00012 0.00000 -0.00002 -0.00003 2.03396 R6 4.04443 0.00012 0.00000 -0.00067 0.00002 4.04445 R7 2.02946 -0.00012 0.00000 0.00000 0.00000 2.02946 R8 2.03529 -0.00210 0.00000 -0.00527 -0.00009 2.03520 R9 2.60978 0.00041 0.00000 0.00065 0.00000 2.60978 R10 2.03529 -0.00210 0.00000 -0.00527 -0.00009 2.03520 R11 2.02946 -0.00012 0.00000 0.00000 0.00000 2.02946 R12 2.60978 0.00041 0.00000 0.00056 0.00000 2.60978 R13 2.03398 0.00012 0.00000 -0.00002 -0.00003 2.03396 R14 2.03529 -0.00210 0.00000 -0.00527 -0.00009 2.03520 R15 2.02946 -0.00012 0.00000 0.00000 0.00000 2.02946 R16 4.04443 0.00012 0.00000 -0.00067 0.00002 4.04445 A1 2.08781 0.00003 0.00000 0.00017 0.00003 2.08784 A2 2.07154 0.00020 0.00000 0.00313 0.00002 2.07156 A3 2.00613 -0.00029 0.00000 -0.00467 -0.00010 2.00603 A4 2.12581 -0.00031 0.00000 -0.00203 -0.00009 2.12572 A5 2.04881 0.00016 0.00000 0.00118 0.00009 2.04890 A6 2.04881 0.00016 0.00000 0.00105 0.00009 2.04890 A7 1.80430 0.00002 0.00000 -0.00005 -0.00001 1.80429 A8 2.08781 0.00003 0.00000 0.00049 0.00003 2.08784 A9 2.07154 0.00020 0.00000 0.00286 0.00002 2.07156 A10 1.76302 0.00000 0.00000 0.00083 0.00018 1.76320 A11 1.59380 0.00010 0.00000 0.00160 -0.00008 1.59372 A12 2.00613 -0.00029 0.00000 -0.00463 -0.00010 2.00603 A13 1.80430 0.00002 0.00000 0.00020 -0.00001 1.80429 A14 1.59380 0.00010 0.00000 0.00121 -0.00008 1.59372 A15 1.76302 0.00000 0.00000 0.00113 0.00018 1.76320 A16 2.07154 0.00020 0.00000 0.00313 0.00002 2.07156 A17 2.08781 0.00003 0.00000 0.00017 0.00003 2.08784 A18 2.00613 -0.00029 0.00000 -0.00467 -0.00010 2.00603 A19 2.12581 -0.00031 0.00000 -0.00203 -0.00009 2.12572 A20 2.04881 0.00016 0.00000 0.00118 0.00009 2.04890 A21 2.04881 0.00016 0.00000 0.00105 0.00009 2.04890 A22 2.07154 0.00020 0.00000 0.00286 0.00002 2.07156 A23 2.08781 0.00003 0.00000 0.00049 0.00003 2.08784 A24 2.00613 -0.00029 0.00000 -0.00463 -0.00010 2.00603 A25 1.80430 0.00002 0.00000 0.00020 -0.00001 1.80429 A26 1.76302 0.00000 0.00000 0.00113 0.00018 1.76320 A27 1.59380 0.00010 0.00000 0.00121 -0.00008 1.59372 A28 1.80430 0.00002 0.00000 -0.00005 -0.00001 1.80429 A29 1.59380 0.00010 0.00000 0.00160 -0.00008 1.59372 A30 1.76302 0.00000 0.00000 0.00083 0.00018 1.76320 D1 -3.06955 -0.00015 0.00000 -0.00116 -0.00031 -3.06986 D2 -0.30210 -0.00008 0.00000 -0.00027 -0.00006 -0.30215 D3 0.59930 0.00007 0.00000 0.00304 -0.00017 0.59913 D4 -2.91643 0.00014 0.00000 0.00393 0.00008 -2.91635 D5 1.12927 0.00012 0.00000 0.00241 0.00007 1.12934 D6 3.06955 0.00015 0.00000 0.00364 0.00031 3.06986 D7 -0.59930 -0.00007 0.00000 -0.00040 0.00017 -0.59913 D8 -1.63819 0.00005 0.00000 0.00150 -0.00018 -1.63837 D9 0.30210 0.00008 0.00000 0.00273 0.00006 0.30215 D10 2.91643 -0.00014 0.00000 -0.00131 -0.00008 2.91635 D11 0.00000 0.00000 0.00000 -0.00301 0.00000 0.00000 D12 -2.09333 -0.00024 0.00000 -0.00664 0.00001 -2.09332 D13 2.16989 0.00004 0.00000 -0.00227 0.00011 2.17000 D14 -2.16989 -0.00004 0.00000 -0.00387 -0.00011 -2.17000 D15 2.01996 -0.00028 0.00000 -0.00751 -0.00010 2.01986 D16 0.00000 0.00000 0.00000 -0.00313 0.00000 0.00000 D17 2.09333 0.00024 0.00000 0.00042 -0.00001 2.09332 D18 0.00000 0.00000 0.00000 -0.00322 0.00000 0.00000 D19 -2.01996 0.00028 0.00000 0.00116 0.00010 -2.01986 D20 -1.12927 -0.00012 0.00000 0.00046 -0.00007 -1.12934 D21 1.63819 -0.00005 0.00000 0.00135 0.00018 1.63837 D22 0.59930 0.00007 0.00000 0.00304 -0.00017 0.59913 D23 -2.91643 0.00014 0.00000 0.00393 0.00008 -2.91635 D24 -3.06955 -0.00015 0.00000 -0.00116 -0.00031 -3.06986 D25 -0.30210 -0.00008 0.00000 -0.00027 -0.00006 -0.30215 D26 -0.59930 -0.00007 0.00000 -0.00040 0.00017 -0.59913 D27 3.06955 0.00015 0.00000 0.00364 0.00031 3.06986 D28 2.91643 -0.00014 0.00000 -0.00131 -0.00008 2.91635 D29 0.30210 0.00008 0.00000 0.00273 0.00006 0.30215 D30 -1.12927 -0.00012 0.00000 0.00046 -0.00007 -1.12934 D31 1.63819 -0.00005 0.00000 0.00135 0.00018 1.63837 D32 0.00000 0.00000 0.00000 -0.00301 0.00000 0.00000 D33 2.09333 0.00024 0.00000 0.00042 -0.00001 2.09332 D34 -2.16989 -0.00004 0.00000 -0.00387 -0.00011 -2.17000 D35 2.16989 0.00004 0.00000 -0.00227 0.00011 2.17000 D36 -2.01996 0.00028 0.00000 0.00116 0.00010 -2.01986 D37 0.00000 0.00000 0.00000 -0.00313 0.00000 0.00000 D38 -2.09333 -0.00024 0.00000 -0.00664 0.00001 -2.09332 D39 0.00000 0.00000 0.00000 -0.00322 0.00000 0.00000 D40 2.01996 -0.00028 0.00000 -0.00751 -0.00010 2.01986 D41 1.12927 0.00012 0.00000 0.00241 0.00007 1.12934 D42 -1.63819 0.00005 0.00000 0.00150 -0.00018 -1.63837 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.001373 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-1.240235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391232 -1.133657 -2.142211 2 6 0 0.536205 -1.640631 -1.183483 3 6 0 0.379529 -1.032505 0.046513 4 6 0 -0.492436 0.859500 -0.443979 5 6 0 -0.596133 0.816335 -1.820437 6 6 0 0.519266 0.758348 -2.632702 7 1 0 1.437014 -1.595888 -3.110507 8 1 0 -0.252868 -2.291666 -1.518132 9 1 0 -1.529719 0.478865 -2.236376 10 1 0 1.411119 1.277283 -2.324168 11 1 0 0.397712 0.659206 -3.695127 12 1 0 2.303198 -0.658364 -1.822363 13 1 0 -0.343297 -1.417889 0.741029 14 1 0 1.230872 -0.551151 0.497514 15 1 0 0.338793 1.384496 -0.004291 16 1 0 -1.382599 0.837205 0.156409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381033 0.000000 3 C 2.413356 1.381033 0.000000 4 C 3.225658 2.802789 2.140230 0.000000 5 C 2.802789 2.779314 2.802789 1.381033 0.000000 6 C 2.140230 2.802789 3.225658 2.413356 1.381033 7 H 1.073942 2.127647 3.376752 4.106347 3.408341 8 H 2.105594 1.076324 2.105594 3.337820 3.141479 9 H 3.337820 3.141479 3.337820 2.105594 1.076324 10 H 2.417878 3.252823 3.466904 2.707984 2.120207 11 H 2.571572 3.408341 4.106347 3.376752 2.127647 12 H 1.076981 2.120207 2.707984 3.466904 3.252823 13 H 3.376752 2.127647 1.073942 2.571572 3.408341 14 H 2.707984 2.120207 1.076981 2.417878 3.252823 15 H 3.466904 3.252823 2.417878 1.076981 2.120207 16 H 4.106347 3.408341 2.571572 1.073942 2.127647 6 7 8 9 10 6 C 0.000000 7 H 2.571572 0.000000 8 H 3.337820 2.423937 0.000000 9 H 2.105594 3.724273 3.134018 0.000000 10 H 1.076981 2.978945 4.019446 3.048558 0.000000 11 H 1.073942 2.550956 3.724273 2.423937 1.813434 12 H 2.417878 1.813434 3.048558 4.019446 2.189599 13 H 4.106347 4.246825 2.423937 3.724273 4.442675 14 H 3.466904 3.761886 3.048558 4.019446 3.367128 15 H 2.707984 4.442675 4.019446 3.048558 2.557969 16 H 3.376752 4.954079 3.724273 2.423937 3.761886 11 12 13 14 15 11 H 0.000000 12 H 2.978945 0.000000 13 H 4.954079 3.761886 0.000000 14 H 4.442675 2.557969 1.813434 0.000000 15 H 3.761886 3.367128 2.978945 2.189599 0.000000 16 H 4.246825 4.442675 2.550956 2.978945 1.813434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206678 1.070115 0.177808 2 6 0 0.000000 1.389657 -0.413018 3 6 0 1.206678 1.070115 0.177808 4 6 0 1.206678 -1.070115 0.177808 5 6 0 0.000000 -1.389657 -0.413018 6 6 0 -1.206678 -1.070115 0.177808 7 1 0 -2.123413 1.275478 -0.342553 8 1 0 0.000000 1.567009 -1.474630 9 1 0 0.000000 -1.567009 -1.474630 10 1 0 -1.278984 -1.094800 1.252075 11 1 0 -2.123413 -1.275478 -0.342553 12 1 0 -1.278984 1.094800 1.252075 13 1 0 2.123413 1.275478 -0.342553 14 1 0 1.278984 1.094800 1.252075 15 1 0 1.278984 -1.094800 1.252075 16 1 0 2.123413 -1.275478 -0.342553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348109 3.7592537 2.3803081 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8226254335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602769978 A.U. after 6 cycles Convg = 0.5589D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001627003 0.001217176 0.000944603 2 6 -0.000646650 -0.000557326 -0.000273147 3 6 0.001816185 0.001198262 0.000535326 4 6 0.001976428 0.000850563 0.000625465 5 6 -0.000782427 -0.000262714 -0.000349523 6 6 0.001787246 0.000869477 0.001034742 7 1 0.000362626 0.000093265 0.000103615 8 1 -0.000071846 -0.000103476 -0.000028427 9 1 -0.000117223 -0.000005016 -0.000053953 10 1 -0.001594234 -0.000885212 -0.001105278 11 1 0.000290075 0.000250688 0.000062804 12 1 -0.001496228 -0.001097867 -0.001050149 13 1 0.000317237 0.000097803 0.000201811 14 1 -0.001807436 -0.001066752 -0.000376880 15 1 -0.001905442 -0.000854096 -0.000432010 16 1 0.000244686 0.000255226 0.000161000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976428 RMS 0.000918727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002063366 RMS 0.000469500 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 18 19 20 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00577 0.01391 0.01624 0.01726 0.01953 Eigenvalues --- 0.04047 0.04054 0.05229 0.05243 0.05462 Eigenvalues --- 0.06115 0.06273 0.06402 0.06579 0.06825 Eigenvalues --- 0.07574 0.07847 0.08180 0.08278 0.08678 Eigenvalues --- 0.09252 0.09822 0.10358 0.14947 0.14970 Eigenvalues --- 0.15898 0.19265 0.23619 0.34582 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35533 0.38287 0.38750 0.40281 Eigenvalues --- 0.41863 0.520071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21801 0.21801 0.21497 0.21497 0.21497 D40 D16 D37 D17 D33 1 0.21497 0.21193 0.21193 0.21084 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05982 -0.00297 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 -0.00009 0.01624 4 R4 -0.05982 0.00297 -0.00004 0.01726 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58113 0.00000 0.00000 0.04047 7 R7 -0.00433 0.00000 0.00000 0.04054 8 R8 -0.00346 0.00000 0.00061 0.05229 9 R9 -0.05982 -0.00297 0.00000 0.05243 10 R10 -0.00346 0.00000 0.00000 0.05462 11 R11 -0.00433 0.00000 -0.00068 0.06115 12 R12 0.05982 0.00297 0.00000 0.06273 13 R13 0.00000 0.00000 0.00000 0.06402 14 R14 0.00346 0.00000 0.00000 0.06579 15 R15 0.00433 0.00000 0.00000 0.06825 16 R16 -0.58113 0.00000 -0.00034 0.07574 17 A1 -0.04573 0.01066 0.00000 0.07847 18 A2 -0.01935 -0.00922 0.00000 0.08180 19 A3 -0.01866 0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08678 21 A5 -0.01013 -0.00435 -0.00015 0.09252 22 A6 0.01013 0.00435 0.00000 0.09822 23 A7 -0.10899 0.00861 0.00007 0.10358 24 A8 0.04573 -0.01066 0.00000 0.14947 25 A9 0.01935 0.00922 0.00000 0.14970 26 A10 -0.04498 0.00996 0.00000 0.15898 27 A11 -0.00807 -0.01331 0.00000 0.19265 28 A12 0.01866 -0.00117 -0.00083 0.23619 29 A13 -0.10899 -0.00861 0.00060 0.34582 30 A14 -0.00807 0.01331 0.00000 0.34595 31 A15 -0.04498 -0.00996 0.00000 0.34595 32 A16 0.01935 -0.00922 0.00000 0.34595 33 A17 0.04573 0.01066 0.00000 0.34621 34 A18 0.01866 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01013 -0.00435 0.00000 0.34847 37 A21 -0.01013 0.00435 -0.00007 0.35533 38 A22 -0.01935 0.00922 0.00000 0.38287 39 A23 -0.04573 -0.01066 -0.00407 0.38750 40 A24 -0.01866 -0.00117 0.00000 0.40281 41 A25 0.10899 -0.00861 0.00000 0.41863 42 A26 0.04498 -0.00996 0.00090 0.52007 43 A27 0.00807 0.01331 0.000001000.00000 44 A28 0.10899 0.00861 0.000001000.00000 45 A29 0.00807 -0.01331 0.000001000.00000 46 A30 0.04498 0.00996 0.000001000.00000 47 D1 -0.16561 -0.08393 0.000001000.00000 48 D2 -0.16355 -0.08305 0.000001000.00000 49 D3 0.01290 -0.08964 0.000001000.00000 50 D4 0.01496 -0.08875 0.000001000.00000 51 D5 -0.05485 -0.09731 0.000001000.00000 52 D6 -0.16561 -0.08393 0.000001000.00000 53 D7 0.01290 -0.08964 0.000001000.00000 54 D8 -0.05280 -0.09642 0.000001000.00000 55 D9 -0.16355 -0.08305 0.000001000.00000 56 D10 0.01496 -0.08875 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 -0.00001 0.21084 0.000001000.00000 59 D13 -0.01194 0.20780 0.000001000.00000 60 D14 0.01194 0.20780 0.000001000.00000 61 D15 0.01194 0.21497 0.000001000.00000 62 D16 0.00000 0.21193 0.000001000.00000 63 D17 0.00001 0.21084 0.000001000.00000 64 D18 0.00000 0.21801 0.000001000.00000 65 D19 -0.01194 0.21497 0.000001000.00000 66 D20 0.05485 -0.09731 0.000001000.00000 67 D21 0.05280 -0.09642 0.000001000.00000 68 D22 -0.01290 -0.08964 0.000001000.00000 69 D23 -0.01496 -0.08875 0.000001000.00000 70 D24 0.16561 -0.08393 0.000001000.00000 71 D25 0.16355 -0.08305 0.000001000.00000 72 D26 -0.01290 -0.08964 0.000001000.00000 73 D27 0.16561 -0.08393 0.000001000.00000 74 D28 -0.01496 -0.08875 0.000001000.00000 75 D29 0.16355 -0.08305 0.000001000.00000 76 D30 -0.05485 -0.09731 0.000001000.00000 77 D31 -0.05280 -0.09642 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 -0.00001 0.21084 0.000001000.00000 80 D34 -0.01194 0.20780 0.000001000.00000 81 D35 0.01194 0.20780 0.000001000.00000 82 D36 0.01194 0.21497 0.000001000.00000 83 D37 0.00000 0.21193 0.000001000.00000 84 D38 0.00001 0.21084 0.000001000.00000 85 D39 0.00000 0.21801 0.000001000.00000 86 D40 -0.01194 0.21497 0.000001000.00000 87 D41 0.05485 -0.09731 0.000001000.00000 88 D42 0.05280 -0.09642 0.000001000.00000 RFO step: Lambda0=5.769688831D-03 Lambda=-6.53493700D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265013 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 1.25D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00041 0.00000 0.00063 -0.00005 2.60973 R2 2.02946 -0.00012 0.00000 -0.00001 -0.00001 2.02945 R3 2.03520 -0.00206 0.00000 -0.00517 0.00020 2.03540 R4 2.60978 0.00041 0.00000 0.00054 -0.00005 2.60973 R5 2.03396 0.00012 0.00000 0.00001 0.00001 2.03397 R6 4.04445 0.00012 0.00000 -0.00075 -0.00004 4.04441 R7 2.02946 -0.00012 0.00000 -0.00001 -0.00001 2.02945 R8 2.03520 -0.00206 0.00000 -0.00517 0.00020 2.03540 R9 2.60978 0.00041 0.00000 0.00063 -0.00005 2.60973 R10 2.03520 -0.00206 0.00000 -0.00517 0.00020 2.03540 R11 2.02946 -0.00012 0.00000 -0.00001 -0.00001 2.02945 R12 2.60978 0.00041 0.00000 0.00054 -0.00005 2.60973 R13 2.03396 0.00012 0.00000 0.00001 0.00001 2.03397 R14 2.03520 -0.00206 0.00000 -0.00517 0.00020 2.03540 R15 2.02946 -0.00012 0.00000 -0.00001 -0.00001 2.02945 R16 4.04445 0.00012 0.00000 -0.00075 -0.00004 4.04441 A1 2.08784 0.00003 0.00000 0.00012 -0.00002 2.08782 A2 2.07156 0.00020 0.00000 0.00321 -0.00002 2.07154 A3 2.00603 -0.00029 0.00000 -0.00460 0.00014 2.00616 A4 2.12572 -0.00029 0.00000 -0.00182 0.00018 2.12590 A5 2.04890 0.00015 0.00000 0.00098 -0.00016 2.04874 A6 2.04890 0.00015 0.00000 0.00085 -0.00016 2.04874 A7 1.80429 0.00002 0.00000 -0.00003 0.00002 1.80431 A8 2.08784 0.00003 0.00000 0.00045 -0.00002 2.08782 A9 2.07156 0.00020 0.00000 0.00292 -0.00002 2.07154 A10 1.76320 -0.00001 0.00000 0.00045 -0.00023 1.76298 A11 1.59372 0.00010 0.00000 0.00179 0.00004 1.59376 A12 2.00603 -0.00029 0.00000 -0.00457 0.00014 2.00616 A13 1.80429 0.00002 0.00000 0.00024 0.00002 1.80431 A14 1.59372 0.00010 0.00000 0.00139 0.00004 1.59376 A15 1.76320 -0.00001 0.00000 0.00075 -0.00023 1.76298 A16 2.07156 0.00020 0.00000 0.00321 -0.00002 2.07154 A17 2.08784 0.00003 0.00000 0.00012 -0.00002 2.08782 A18 2.00603 -0.00029 0.00000 -0.00460 0.00014 2.00616 A19 2.12572 -0.00029 0.00000 -0.00182 0.00018 2.12590 A20 2.04890 0.00015 0.00000 0.00098 -0.00016 2.04874 A21 2.04890 0.00015 0.00000 0.00085 -0.00016 2.04874 A22 2.07156 0.00020 0.00000 0.00292 -0.00002 2.07154 A23 2.08784 0.00003 0.00000 0.00045 -0.00002 2.08782 A24 2.00603 -0.00029 0.00000 -0.00457 0.00014 2.00616 A25 1.80429 0.00002 0.00000 0.00024 0.00002 1.80431 A26 1.76320 -0.00001 0.00000 0.00075 -0.00023 1.76298 A27 1.59372 0.00010 0.00000 0.00139 0.00004 1.59376 A28 1.80429 0.00002 0.00000 -0.00003 0.00002 1.80431 A29 1.59372 0.00010 0.00000 0.00179 0.00004 1.59376 A30 1.76320 -0.00001 0.00000 0.00045 -0.00023 1.76298 D1 -3.06986 -0.00013 0.00000 -0.00046 0.00042 -3.06944 D2 -0.30215 -0.00007 0.00000 -0.00022 0.00000 -0.30215 D3 0.59913 0.00007 0.00000 0.00353 0.00020 0.59932 D4 -2.91635 0.00014 0.00000 0.00377 -0.00023 -2.91658 D5 1.12934 0.00012 0.00000 0.00228 -0.00014 1.12920 D6 3.06986 0.00013 0.00000 0.00303 -0.00042 3.06944 D7 -0.59913 -0.00007 0.00000 -0.00079 -0.00020 -0.59932 D8 -1.63837 0.00006 0.00000 0.00202 0.00028 -1.63808 D9 0.30215 0.00007 0.00000 0.00277 0.00000 0.30215 D10 2.91635 -0.00014 0.00000 -0.00105 0.00023 2.91658 D11 0.00000 0.00000 0.00000 -0.00312 0.00000 0.00000 D12 -2.09332 -0.00024 0.00000 -0.00689 0.00001 -2.09331 D13 2.17000 0.00004 0.00000 -0.00258 -0.00011 2.16989 D14 -2.17000 -0.00004 0.00000 -0.00379 0.00011 -2.16989 D15 2.01986 -0.00027 0.00000 -0.00756 0.00012 2.01998 D16 0.00000 0.00000 0.00000 -0.00325 0.00000 0.00000 D17 2.09332 0.00024 0.00000 0.00043 -0.00001 2.09331 D18 0.00000 0.00000 0.00000 -0.00334 0.00000 0.00000 D19 -2.01986 0.00027 0.00000 0.00098 -0.00012 -2.01998 D20 -1.12934 -0.00012 0.00000 0.00070 0.00014 -1.12920 D21 1.63837 -0.00006 0.00000 0.00093 -0.00028 1.63808 D22 0.59913 0.00007 0.00000 0.00353 0.00020 0.59932 D23 -2.91635 0.00014 0.00000 0.00377 -0.00023 -2.91658 D24 -3.06986 -0.00013 0.00000 -0.00046 0.00042 -3.06944 D25 -0.30215 -0.00007 0.00000 -0.00022 0.00000 -0.30215 D26 -0.59913 -0.00007 0.00000 -0.00079 -0.00020 -0.59932 D27 3.06986 0.00013 0.00000 0.00303 -0.00042 3.06944 D28 2.91635 -0.00014 0.00000 -0.00105 0.00023 2.91658 D29 0.30215 0.00007 0.00000 0.00277 0.00000 0.30215 D30 -1.12934 -0.00012 0.00000 0.00070 0.00014 -1.12920 D31 1.63837 -0.00006 0.00000 0.00093 -0.00028 1.63808 D32 0.00000 0.00000 0.00000 -0.00312 0.00000 0.00000 D33 2.09332 0.00024 0.00000 0.00043 -0.00001 2.09331 D34 -2.17000 -0.00004 0.00000 -0.00379 0.00011 -2.16989 D35 2.17000 0.00004 0.00000 -0.00258 -0.00011 2.16989 D36 -2.01986 0.00027 0.00000 0.00098 -0.00012 -2.01998 D37 0.00000 0.00000 0.00000 -0.00325 0.00000 0.00000 D38 -2.09332 -0.00024 0.00000 -0.00689 0.00001 -2.09331 D39 0.00000 0.00000 0.00000 -0.00334 0.00000 0.00000 D40 2.01986 -0.00027 0.00000 -0.00756 0.00012 2.01998 D41 1.12934 0.00012 0.00000 0.00228 -0.00014 1.12920 D42 -1.63837 0.00006 0.00000 0.00202 0.00028 -1.63808 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000642 0.001200 YES Predicted change in Energy= 2.648356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390627 -1.134004 -2.142518 2 6 0 0.535713 -1.640925 -1.183697 3 6 0 0.378891 -1.032849 0.046277 4 6 0 -0.493067 0.859139 -0.444210 5 6 0 -0.596634 0.816060 -1.820656 6 6 0 0.518669 0.757984 -2.633005 7 1 0 1.436091 -1.596124 -3.110878 8 1 0 -0.253517 -2.291736 -1.518428 9 1 0 -1.530147 0.478317 -2.236548 10 1 0 1.410632 1.277003 -2.324556 11 1 0 0.396994 0.658523 -3.695383 12 1 0 2.302743 -0.658714 -1.822733 13 1 0 -0.344186 -1.418129 0.740584 14 1 0 1.230283 -0.551488 0.497433 15 1 0 0.338172 1.384229 -0.004390 16 1 0 -1.383283 0.836519 0.156079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381009 0.000000 3 C 2.413434 1.381009 0.000000 4 C 3.225705 2.802775 2.140212 0.000000 5 C 2.802775 2.779335 2.802775 1.381009 0.000000 6 C 2.140212 2.802775 3.225705 2.413434 1.381009 7 H 1.073938 2.127608 3.376770 4.106225 3.408119 8 H 2.105478 1.076329 2.105478 3.337565 3.141252 9 H 3.337565 3.141252 3.337565 2.105478 1.076329 10 H 2.417952 3.252898 3.467096 2.708206 2.120259 11 H 2.571352 3.408119 4.106225 3.376770 2.127608 12 H 1.077088 2.120259 2.708206 3.467096 3.252898 13 H 3.376770 2.127608 1.073938 2.571352 3.408119 14 H 2.708206 2.120259 1.077088 2.417952 3.252898 15 H 3.467096 3.252898 2.417952 1.077088 2.120259 16 H 4.106225 3.408119 2.571352 1.073938 2.127608 6 7 8 9 10 6 C 0.000000 7 H 2.571352 0.000000 8 H 3.337565 2.423746 0.000000 9 H 2.105478 3.723751 3.133476 0.000000 10 H 1.077088 2.978894 4.019344 3.048577 0.000000 11 H 1.073938 2.550452 3.723751 2.423746 1.813599 12 H 2.417952 1.813599 3.048577 4.019344 2.189678 13 H 4.106225 4.246743 2.423746 3.723751 4.442770 14 H 3.467096 3.762118 3.048577 4.019344 3.367422 15 H 2.708206 4.442770 4.019344 3.048577 2.558288 16 H 3.376770 4.953749 3.723751 2.423746 3.762118 11 12 13 14 15 11 H 0.000000 12 H 2.978894 0.000000 13 H 4.953749 3.762118 0.000000 14 H 4.442770 2.558288 1.813599 0.000000 15 H 3.762118 3.367422 2.978894 2.189678 0.000000 16 H 4.246743 4.442770 2.550452 2.978894 1.813599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206717 1.070106 0.177776 2 6 0 0.000000 1.389667 -0.412901 3 6 0 1.206717 1.070106 0.177776 4 6 0 1.206717 -1.070106 0.177776 5 6 0 0.000000 -1.389667 -0.412901 6 6 0 -1.206717 -1.070106 0.177776 7 1 0 -2.123371 1.275226 -0.342814 8 1 0 0.000000 1.566738 -1.474564 9 1 0 0.000000 -1.566738 -1.474564 10 1 0 -1.279144 -1.094839 1.252141 11 1 0 -2.123371 -1.275226 -0.342814 12 1 0 -1.279144 1.094839 1.252141 13 1 0 2.123371 1.275226 -0.342814 14 1 0 1.279144 1.094839 1.252141 15 1 0 1.279144 -1.094839 1.252141 16 1 0 2.123371 -1.275226 -0.342814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346632 3.7594236 2.3802938 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8227059245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602767355 A.U. after 6 cycles Convg = 0.7862D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001705079 0.001274930 0.000975775 2 6 -0.000712275 -0.000570194 -0.000302886 3 6 0.001892551 0.001256187 0.000570197 4 6 0.002062656 0.000887090 0.000665883 5 6 -0.000829982 -0.000314791 -0.000369098 6 6 0.001875184 0.000905834 0.001071461 7 1 0.000381209 0.000085740 0.000109431 8 1 -0.000067863 -0.000117136 -0.000025955 9 1 -0.000124864 0.000006545 -0.000058019 10 1 -0.001655733 -0.000921224 -0.001139845 11 1 0.000295982 0.000270666 0.000061490 12 1 -0.001556796 -0.001135898 -0.001084191 13 1 0.000333446 0.000090515 0.000212761 14 1 -0.001873938 -0.001104190 -0.000398085 15 1 -0.001972875 -0.000889515 -0.000453738 16 1 0.000248219 0.000275442 0.000164820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062656 RMS 0.000957883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002141485 RMS 0.000487867 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00577 0.01391 0.01620 0.01789 0.01953 Eigenvalues --- 0.03953 0.04048 0.04054 0.05244 0.05461 Eigenvalues --- 0.06272 0.06402 0.06579 0.06769 0.06825 Eigenvalues --- 0.07376 0.07848 0.08181 0.08279 0.08677 Eigenvalues --- 0.09400 0.09821 0.10218 0.14946 0.14969 Eigenvalues --- 0.15898 0.19266 0.22622 0.34586 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35529 0.38287 0.39054 0.40282 Eigenvalues --- 0.41863 0.522521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21801 0.21801 0.21497 0.21497 0.21497 D19 D37 D16 D38 D12 1 0.21497 0.21193 0.21193 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05981 -0.00297 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 -0.00009 0.01620 4 R4 -0.05981 0.00297 -0.00007 0.01789 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58114 0.00000 -0.00036 0.03953 7 R7 -0.00433 0.00000 0.00000 0.04048 8 R8 -0.00346 0.00000 0.00000 0.04054 9 R9 -0.05981 -0.00297 0.00000 0.05244 10 R10 -0.00346 0.00000 0.00000 0.05461 11 R11 -0.00433 0.00000 0.00000 0.06272 12 R12 0.05981 0.00297 0.00000 0.06402 13 R13 0.00000 0.00000 0.00000 0.06579 14 R14 0.00346 0.00000 0.00070 0.06769 15 R15 0.00433 0.00000 0.00000 0.06825 16 R16 -0.58114 0.00000 -0.00054 0.07376 17 A1 -0.04571 0.01066 0.00000 0.07848 18 A2 -0.01935 -0.00922 0.00000 0.08181 19 A3 -0.01865 0.00117 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08677 21 A5 -0.01012 -0.00436 -0.00027 0.09400 22 A6 0.01012 0.00436 0.00000 0.09821 23 A7 -0.10900 0.00861 0.00004 0.10218 24 A8 0.04571 -0.01066 0.00000 0.14946 25 A9 0.01935 0.00922 0.00000 0.14969 26 A10 -0.04499 0.00996 0.00000 0.15898 27 A11 -0.00806 -0.01331 0.00000 0.19266 28 A12 0.01865 -0.00117 -0.00103 0.22622 29 A13 -0.10900 -0.00861 0.00058 0.34586 30 A14 -0.00806 0.01331 0.00000 0.34595 31 A15 -0.04499 -0.00996 0.00000 0.34595 32 A16 0.01935 -0.00922 0.00000 0.34595 33 A17 0.04571 0.01066 0.00000 0.34621 34 A18 0.01865 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01012 -0.00436 0.00000 0.34847 37 A21 -0.01012 0.00436 -0.00008 0.35529 38 A22 -0.01935 0.00922 0.00000 0.38287 39 A23 -0.04571 -0.01066 -0.00424 0.39054 40 A24 -0.01865 -0.00117 0.00000 0.40282 41 A25 0.10900 -0.00861 0.00000 0.41863 42 A26 0.04499 -0.00996 0.00073 0.52252 43 A27 0.00806 0.01331 0.000001000.00000 44 A28 0.10900 0.00861 0.000001000.00000 45 A29 0.00806 -0.01331 0.000001000.00000 46 A30 0.04499 0.00996 0.000001000.00000 47 D1 -0.16561 -0.08393 0.000001000.00000 48 D2 -0.16355 -0.08305 0.000001000.00000 49 D3 0.01290 -0.08964 0.000001000.00000 50 D4 0.01496 -0.08875 0.000001000.00000 51 D5 -0.05484 -0.09731 0.000001000.00000 52 D6 -0.16561 -0.08393 0.000001000.00000 53 D7 0.01290 -0.08964 0.000001000.00000 54 D8 -0.05278 -0.09642 0.000001000.00000 55 D9 -0.16355 -0.08305 0.000001000.00000 56 D10 0.01496 -0.08875 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 0.00000 0.21083 0.000001000.00000 59 D13 -0.01194 0.20780 0.000001000.00000 60 D14 0.01194 0.20780 0.000001000.00000 61 D15 0.01194 0.21497 0.000001000.00000 62 D16 0.00000 0.21193 0.000001000.00000 63 D17 0.00000 0.21083 0.000001000.00000 64 D18 0.00000 0.21801 0.000001000.00000 65 D19 -0.01194 0.21497 0.000001000.00000 66 D20 0.05484 -0.09731 0.000001000.00000 67 D21 0.05278 -0.09642 0.000001000.00000 68 D22 -0.01290 -0.08964 0.000001000.00000 69 D23 -0.01496 -0.08875 0.000001000.00000 70 D24 0.16561 -0.08393 0.000001000.00000 71 D25 0.16355 -0.08305 0.000001000.00000 72 D26 -0.01290 -0.08964 0.000001000.00000 73 D27 0.16561 -0.08393 0.000001000.00000 74 D28 -0.01496 -0.08875 0.000001000.00000 75 D29 0.16355 -0.08305 0.000001000.00000 76 D30 -0.05484 -0.09731 0.000001000.00000 77 D31 -0.05278 -0.09642 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 0.00000 0.21083 0.000001000.00000 80 D34 -0.01194 0.20780 0.000001000.00000 81 D35 0.01194 0.20780 0.000001000.00000 82 D36 0.01194 0.21497 0.000001000.00000 83 D37 0.00000 0.21193 0.000001000.00000 84 D38 0.00000 0.21083 0.000001000.00000 85 D39 0.00000 0.21801 0.000001000.00000 86 D40 -0.01194 0.21497 0.000001000.00000 87 D41 0.05484 -0.09731 0.000001000.00000 88 D42 0.05278 -0.09642 0.000001000.00000 RFO step: Lambda0=5.769538149D-03 Lambda=-6.87421028D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324724 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 ClnCor: largest displacement from symmetrization is 1.73D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 0.00044 0.00000 0.00088 0.00182 2.61155 R2 2.02945 -0.00012 0.00000 0.00000 0.00000 2.02945 R3 2.03540 -0.00214 0.00000 -0.00535 -0.01276 2.02264 R4 2.60973 0.00044 0.00000 0.00101 0.00182 2.61155 R5 2.03397 0.00013 0.00000 -0.00002 -0.00002 2.03394 R6 4.04441 0.00012 0.00000 -0.00153 -0.00254 4.04188 R7 2.02945 -0.00012 0.00000 0.00000 0.00000 2.02945 R8 2.03540 -0.00214 0.00000 -0.00535 -0.01276 2.02264 R9 2.60973 0.00044 0.00000 0.00088 0.00182 2.61155 R10 2.03540 -0.00214 0.00000 -0.00535 -0.01276 2.02264 R11 2.02945 -0.00012 0.00000 0.00000 0.00000 2.02945 R12 2.60973 0.00044 0.00000 0.00101 0.00182 2.61155 R13 2.03397 0.00013 0.00000 -0.00002 -0.00002 2.03394 R14 2.03540 -0.00214 0.00000 -0.00535 -0.01276 2.02264 R15 2.02945 -0.00012 0.00000 0.00000 0.00000 2.02945 R16 4.04441 0.00012 0.00000 -0.00153 -0.00254 4.04188 A1 2.08782 0.00003 0.00000 0.00032 0.00052 2.08834 A2 2.07154 0.00020 0.00000 0.00226 0.00672 2.07826 A3 2.00616 -0.00029 0.00000 -0.00415 -0.01074 1.99542 A4 2.12590 -0.00032 0.00000 -0.00246 -0.00523 2.12067 A5 2.04874 0.00017 0.00000 0.00114 0.00271 2.05145 A6 2.04874 0.00017 0.00000 0.00132 0.00271 2.05145 A7 1.80431 0.00002 0.00000 0.00053 0.00047 1.80478 A8 2.08782 0.00003 0.00000 -0.00013 0.00052 2.08834 A9 2.07154 0.00020 0.00000 0.00265 0.00672 2.07826 A10 1.76298 0.00000 0.00000 0.00174 0.00267 1.76565 A11 1.59376 0.00010 0.00000 0.00091 0.00333 1.59709 A12 2.00616 -0.00029 0.00000 -0.00420 -0.01074 1.99542 A13 1.80431 0.00002 0.00000 0.00017 0.00047 1.80478 A14 1.59376 0.00010 0.00000 0.00147 0.00333 1.59709 A15 1.76298 0.00000 0.00000 0.00132 0.00267 1.76565 A16 2.07154 0.00020 0.00000 0.00226 0.00672 2.07826 A17 2.08782 0.00003 0.00000 0.00032 0.00052 2.08834 A18 2.00616 -0.00029 0.00000 -0.00415 -0.01074 1.99542 A19 2.12590 -0.00032 0.00000 -0.00246 -0.00523 2.12067 A20 2.04874 0.00017 0.00000 0.00114 0.00271 2.05145 A21 2.04874 0.00017 0.00000 0.00132 0.00271 2.05145 A22 2.07154 0.00020 0.00000 0.00265 0.00672 2.07826 A23 2.08782 0.00003 0.00000 -0.00013 0.00052 2.08834 A24 2.00616 -0.00029 0.00000 -0.00420 -0.01074 1.99542 A25 1.80431 0.00002 0.00000 0.00017 0.00047 1.80478 A26 1.76298 0.00000 0.00000 0.00132 0.00267 1.76565 A27 1.59376 0.00010 0.00000 0.00147 0.00333 1.59709 A28 1.80431 0.00002 0.00000 0.00053 0.00047 1.80478 A29 1.59376 0.00010 0.00000 0.00091 0.00333 1.59709 A30 1.76298 0.00000 0.00000 0.00174 0.00267 1.76565 D1 -3.06944 -0.00015 0.00000 -0.00461 -0.00583 -3.07526 D2 -0.30215 -0.00008 0.00000 -0.00429 -0.00460 -0.30675 D3 0.59932 0.00007 0.00000 -0.00012 0.00454 0.60386 D4 -2.91658 0.00015 0.00000 0.00020 0.00577 -2.91081 D5 1.12920 0.00013 0.00000 -0.00143 0.00192 1.13112 D6 3.06944 0.00015 0.00000 0.00105 0.00583 3.07526 D7 -0.59932 -0.00007 0.00000 -0.00368 -0.00454 -0.60386 D8 -1.63808 0.00005 0.00000 -0.00171 0.00070 -1.63739 D9 0.30215 0.00008 0.00000 0.00077 0.00460 0.30675 D10 2.91658 -0.00015 0.00000 -0.00397 -0.00577 2.91081 D11 0.00000 0.00000 0.00000 0.00431 0.00000 0.00000 D12 -2.09331 -0.00024 0.00000 0.00152 -0.00805 -2.10136 D13 2.16989 0.00004 0.00000 0.00529 0.00189 2.17178 D14 -2.16989 -0.00004 0.00000 0.00352 -0.00189 -2.17178 D15 2.01998 -0.00028 0.00000 0.00072 -0.00993 2.01005 D16 0.00000 0.00000 0.00000 0.00449 0.00000 0.00000 D17 2.09331 0.00024 0.00000 0.00742 0.00805 2.10136 D18 0.00000 0.00000 0.00000 0.00462 0.00000 0.00000 D19 -2.01998 0.00028 0.00000 0.00839 0.00993 -2.01005 D20 -1.12920 -0.00013 0.00000 -0.00270 -0.00192 -1.13112 D21 1.63808 -0.00005 0.00000 -0.00238 -0.00070 1.63739 D22 0.59932 0.00007 0.00000 -0.00012 0.00454 0.60386 D23 -2.91658 0.00015 0.00000 0.00020 0.00577 -2.91081 D24 -3.06944 -0.00015 0.00000 -0.00461 -0.00583 -3.07526 D25 -0.30215 -0.00008 0.00000 -0.00429 -0.00460 -0.30675 D26 -0.59932 -0.00007 0.00000 -0.00368 -0.00454 -0.60386 D27 3.06944 0.00015 0.00000 0.00105 0.00583 3.07526 D28 2.91658 -0.00015 0.00000 -0.00397 -0.00577 2.91081 D29 0.30215 0.00008 0.00000 0.00077 0.00460 0.30675 D30 -1.12920 -0.00013 0.00000 -0.00270 -0.00192 -1.13112 D31 1.63808 -0.00005 0.00000 -0.00238 -0.00070 1.63739 D32 0.00000 0.00000 0.00000 0.00431 0.00000 0.00000 D33 2.09331 0.00024 0.00000 0.00742 0.00805 2.10136 D34 -2.16989 -0.00004 0.00000 0.00352 -0.00189 -2.17178 D35 2.16989 0.00004 0.00000 0.00529 0.00189 2.17178 D36 -2.01998 0.00028 0.00000 0.00839 0.00993 -2.01005 D37 0.00000 0.00000 0.00000 0.00449 0.00000 0.00000 D38 -2.09331 -0.00024 0.00000 0.00152 -0.00805 -2.10136 D39 0.00000 0.00000 0.00000 0.00462 0.00000 0.00000 D40 2.01998 -0.00028 0.00000 0.00072 -0.00993 2.01005 D41 1.12920 0.00013 0.00000 -0.00143 0.00192 1.13112 D42 -1.63808 0.00005 0.00000 -0.00171 0.00070 -1.63739 Item Value Threshold Converged? Maximum Force 0.002141 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.013434 0.001800 NO RMS Displacement 0.004284 0.001200 NO Predicted change in Energy= 3.593766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392111 -1.132142 -2.140901 2 6 0 0.534959 -1.641557 -1.184016 3 6 0 0.381148 -1.031064 0.046221 4 6 0 -0.490263 0.859737 -0.443958 5 6 0 -0.597533 0.815743 -1.821057 6 6 0 0.520700 0.758659 -2.631080 7 1 0 1.443200 -1.594725 -3.108760 8 1 0 -0.254215 -2.292429 -1.518719 9 1 0 -1.531058 0.478086 -2.236959 10 1 0 1.407592 1.277113 -2.330677 11 1 0 0.402356 0.663715 -3.694248 12 1 0 2.301934 -0.663446 -1.827598 13 1 0 -0.337917 -1.416646 0.744517 14 1 0 1.225893 -0.555861 0.500317 15 1 0 0.331550 1.384697 -0.002762 16 1 0 -1.378761 0.841794 0.159029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381970 0.000000 3 C 2.411590 1.381970 0.000000 4 C 3.223434 2.802720 2.138869 0.000000 5 C 2.802720 2.779691 2.802720 1.381970 0.000000 6 C 2.138869 2.802720 3.223434 2.411590 1.381970 7 H 1.073939 2.128787 3.376326 4.106560 3.410737 8 H 2.108024 1.076316 2.108024 3.338709 3.141657 9 H 3.338709 3.141657 3.338709 2.108024 1.076316 10 H 2.416767 3.254989 3.468560 2.708461 2.119694 11 H 2.572470 3.410737 4.106560 3.376326 2.128787 12 H 1.070334 2.119694 2.708461 3.468560 3.254989 13 H 3.376326 2.128787 1.073939 2.572470 3.410737 14 H 2.708461 2.119694 1.070334 2.416767 3.254989 15 H 3.468560 3.254989 2.416767 1.070334 2.119694 16 H 4.106560 3.410737 2.572470 1.073939 2.128787 6 7 8 9 10 6 C 0.000000 7 H 2.572470 0.000000 8 H 3.338709 2.428217 0.000000 9 H 2.108024 3.728645 3.133999 0.000000 10 H 1.070334 2.975590 4.020262 3.046784 0.000000 11 H 1.073939 2.554741 3.728645 2.428217 1.801689 12 H 2.416767 1.801689 3.046784 4.020262 2.195155 13 H 4.106560 4.248745 2.428217 3.728645 4.445217 14 H 3.468560 3.761901 3.046784 4.020262 3.377475 15 H 2.708461 4.445217 4.020262 3.046784 2.566833 16 H 3.376326 4.957675 3.728645 2.428217 3.761901 11 12 13 14 15 11 H 0.000000 12 H 2.975590 0.000000 13 H 4.957675 3.761901 0.000000 14 H 4.445217 2.566833 1.801689 0.000000 15 H 3.761901 3.377475 2.975590 2.195155 0.000000 16 H 4.248745 4.445217 2.554741 2.975590 1.801689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205795 1.069434 0.179124 2 6 0 0.000000 1.389845 -0.415214 3 6 0 1.205795 1.069434 0.179124 4 6 0 1.205795 -1.069434 0.179124 5 6 0 0.000000 -1.389845 -0.415214 6 6 0 -1.205795 -1.069434 0.179124 7 1 0 -2.124372 1.277371 -0.336941 8 1 0 0.000000 1.567000 -1.476851 9 1 0 0.000000 -1.567000 -1.476851 10 1 0 -1.283416 -1.097577 1.246268 11 1 0 -2.124372 -1.277371 -0.336941 12 1 0 -1.283416 1.097577 1.246268 13 1 0 2.124372 1.277371 -0.336941 14 1 0 1.283416 1.097577 1.246268 15 1 0 1.283416 -1.097577 1.246268 16 1 0 2.124372 -1.277371 -0.336941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362105 3.7594690 2.3809067 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8744333725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602735647 A.U. after 9 cycles Convg = 0.2063D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002323790 -0.001810821 -0.001435110 2 6 0.000976423 0.000811589 0.000413828 3 6 -0.002661903 -0.001777016 -0.000703635 4 6 -0.002926850 -0.001202128 -0.000852671 5 6 0.001159605 0.000414118 0.000516870 6 6 -0.002588737 -0.001235933 -0.001584147 7 1 -0.000516776 -0.000109480 -0.000159898 8 1 0.000047252 0.000086520 0.000017843 9 1 0.000090557 -0.000007442 0.000042202 10 1 0.002331307 0.001321002 0.001571120 11 1 -0.000394220 -0.000375403 -0.000090959 12 1 0.002215531 0.001572216 0.001505994 13 1 -0.000460573 -0.000115099 -0.000281488 14 1 0.002637208 0.001530056 0.000593736 15 1 0.002752984 0.001278842 0.000658861 16 1 -0.000338017 -0.000381022 -0.000212548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926850 RMS 0.001341279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003012581 RMS 0.000679679 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00577 0.01390 0.01646 0.01669 0.01953 Eigenvalues --- 0.04044 0.04059 0.04304 0.05240 0.05441 Eigenvalues --- 0.06113 0.06254 0.06407 0.06574 0.06830 Eigenvalues --- 0.07098 0.07831 0.08180 0.08278 0.08669 Eigenvalues --- 0.09689 0.09838 0.10087 0.14940 0.14963 Eigenvalues --- 0.15911 0.19228 0.22665 0.34591 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35550 0.38276 0.39031 0.40257 Eigenvalues --- 0.41859 0.524281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21796 0.21796 0.21490 0.21490 0.21490 D19 D37 D16 D38 D12 1 0.21490 0.21184 0.21184 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05985 -0.00299 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01390 3 R3 0.00346 0.00000 0.00014 0.01646 4 R4 -0.05985 0.00299 -0.00003 0.01669 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58096 0.00000 0.00000 0.04044 7 R7 -0.00433 0.00000 0.00000 0.04059 8 R8 -0.00346 0.00000 0.00049 0.04304 9 R9 -0.05985 -0.00299 0.00000 0.05240 10 R10 -0.00346 0.00000 0.00000 0.05441 11 R11 -0.00433 0.00000 -0.00118 0.06113 12 R12 0.05985 0.00299 0.00000 0.06254 13 R13 0.00000 0.00000 0.00000 0.06407 14 R14 0.00346 0.00000 0.00000 0.06574 15 R15 0.00433 0.00000 0.00000 0.06830 16 R16 -0.58096 0.00000 0.00015 0.07098 17 A1 -0.04607 0.01064 0.00000 0.07831 18 A2 -0.01985 -0.00917 0.00000 0.08180 19 A3 -0.01879 0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08669 21 A5 -0.01016 -0.00437 0.00044 0.09689 22 A6 0.01016 0.00437 0.00000 0.09838 23 A7 -0.10888 0.00862 0.00016 0.10087 24 A8 0.04607 -0.01064 0.00000 0.14940 25 A9 0.01985 0.00917 0.00000 0.14963 26 A10 -0.04476 0.00994 0.00000 0.15911 27 A11 -0.00767 -0.01334 0.00000 0.19228 28 A12 0.01879 -0.00117 0.00136 0.22665 29 A13 -0.10888 -0.00862 -0.00081 0.34591 30 A14 -0.00767 0.01334 0.00000 0.34595 31 A15 -0.04476 -0.00993 0.00000 0.34595 32 A16 0.01985 -0.00917 0.00000 0.34595 33 A17 0.04607 0.01064 0.00000 0.34621 34 A18 0.01879 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01016 -0.00437 0.00000 0.34847 37 A21 -0.01016 0.00437 0.00008 0.35550 38 A22 -0.01985 0.00917 0.00000 0.38276 39 A23 -0.04607 -0.01064 0.00597 0.39031 40 A24 -0.01879 -0.00117 0.00000 0.40257 41 A25 0.10888 -0.00862 0.00000 0.41859 42 A26 0.04476 -0.00993 -0.00078 0.52428 43 A27 0.00767 0.01334 0.000001000.00000 44 A28 0.10888 0.00862 0.000001000.00000 45 A29 0.00767 -0.01334 0.000001000.00000 46 A30 0.04476 0.00994 0.000001000.00000 47 D1 -0.16564 -0.08399 0.000001000.00000 48 D2 -0.16356 -0.08310 0.000001000.00000 49 D3 0.01301 -0.08971 0.000001000.00000 50 D4 0.01509 -0.08882 0.000001000.00000 51 D5 -0.05517 -0.09735 0.000001000.00000 52 D6 -0.16564 -0.08399 0.000001000.00000 53 D7 0.01301 -0.08971 0.000001000.00000 54 D8 -0.05310 -0.09646 0.000001000.00000 55 D9 -0.16356 -0.08310 0.000001000.00000 56 D10 0.01509 -0.08882 0.000001000.00000 57 D11 0.00000 0.20371 0.000001000.00000 58 D12 0.00010 0.21083 0.000001000.00000 59 D13 -0.01197 0.20777 0.000001000.00000 60 D14 0.01197 0.20777 0.000001000.00000 61 D15 0.01207 0.21490 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 -0.00010 0.21083 0.000001000.00000 64 D18 0.00000 0.21796 0.000001000.00000 65 D19 -0.01207 0.21490 0.000001000.00000 66 D20 0.05517 -0.09735 0.000001000.00000 67 D21 0.05310 -0.09646 0.000001000.00000 68 D22 -0.01301 -0.08971 0.000001000.00000 69 D23 -0.01509 -0.08882 0.000001000.00000 70 D24 0.16564 -0.08399 0.000001000.00000 71 D25 0.16356 -0.08310 0.000001000.00000 72 D26 -0.01301 -0.08971 0.000001000.00000 73 D27 0.16564 -0.08399 0.000001000.00000 74 D28 -0.01509 -0.08882 0.000001000.00000 75 D29 0.16356 -0.08310 0.000001000.00000 76 D30 -0.05517 -0.09735 0.000001000.00000 77 D31 -0.05310 -0.09646 0.000001000.00000 78 D32 0.00000 0.20371 0.000001000.00000 79 D33 0.00010 0.21083 0.000001000.00000 80 D34 -0.01197 0.20777 0.000001000.00000 81 D35 0.01197 0.20777 0.000001000.00000 82 D36 0.01207 0.21490 0.000001000.00000 83 D37 0.00000 0.21184 0.000001000.00000 84 D38 -0.00010 0.21083 0.000001000.00000 85 D39 0.00000 0.21796 0.000001000.00000 86 D40 -0.01207 0.21490 0.000001000.00000 87 D41 0.05517 -0.09735 0.000001000.00000 88 D42 0.05310 -0.09646 0.000001000.00000 RFO step: Lambda0=5.773204168D-03 Lambda=-1.34734609D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249255 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 4.25D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61155 -0.00048 0.00000 -0.00099 -0.00076 2.61079 R2 2.02945 0.00017 0.00000 -0.00001 -0.00001 2.02945 R3 2.02264 0.00301 0.00000 0.00746 0.00564 2.02828 R4 2.61155 -0.00048 0.00000 -0.00096 -0.00076 2.61079 R5 2.03394 -0.00009 0.00000 0.00011 0.00011 2.03406 R6 4.04188 -0.00011 0.00000 0.00207 0.00183 4.04370 R7 2.02945 0.00017 0.00000 -0.00001 -0.00001 2.02945 R8 2.02264 0.00301 0.00000 0.00746 0.00564 2.02828 R9 2.61155 -0.00048 0.00000 -0.00099 -0.00076 2.61079 R10 2.02264 0.00301 0.00000 0.00746 0.00564 2.02828 R11 2.02945 0.00017 0.00000 -0.00001 -0.00001 2.02945 R12 2.61155 -0.00048 0.00000 -0.00096 -0.00076 2.61079 R13 2.03394 -0.00009 0.00000 0.00011 0.00011 2.03406 R14 2.02264 0.00301 0.00000 0.00746 0.00564 2.02828 R15 2.02945 0.00017 0.00000 -0.00001 -0.00001 2.02945 R16 4.04188 -0.00011 0.00000 0.00207 0.00183 4.04370 A1 2.08834 -0.00003 0.00000 -0.00020 -0.00015 2.08819 A2 2.07826 -0.00028 0.00000 -0.00393 -0.00284 2.07543 A3 1.99542 0.00040 0.00000 0.00623 0.00461 2.00004 A4 2.12067 0.00047 0.00000 0.00311 0.00243 2.12310 A5 2.05145 -0.00024 0.00000 -0.00158 -0.00120 2.05026 A6 2.05145 -0.00024 0.00000 -0.00154 -0.00120 2.05026 A7 1.80478 -0.00004 0.00000 -0.00031 -0.00033 1.80445 A8 2.08834 -0.00003 0.00000 -0.00031 -0.00015 2.08819 A9 2.07826 -0.00028 0.00000 -0.00384 -0.00284 2.07543 A10 1.76565 0.00000 0.00000 -0.00152 -0.00129 1.76436 A11 1.59709 -0.00012 0.00000 -0.00199 -0.00140 1.59569 A12 1.99542 0.00040 0.00000 0.00622 0.00461 2.00004 A13 1.80478 -0.00004 0.00000 -0.00040 -0.00033 1.80445 A14 1.59709 -0.00012 0.00000 -0.00185 -0.00140 1.59569 A15 1.76565 0.00000 0.00000 -0.00162 -0.00129 1.76436 A16 2.07826 -0.00028 0.00000 -0.00393 -0.00284 2.07543 A17 2.08834 -0.00003 0.00000 -0.00020 -0.00015 2.08819 A18 1.99542 0.00040 0.00000 0.00623 0.00461 2.00004 A19 2.12067 0.00047 0.00000 0.00311 0.00243 2.12310 A20 2.05145 -0.00024 0.00000 -0.00158 -0.00120 2.05026 A21 2.05145 -0.00024 0.00000 -0.00154 -0.00120 2.05026 A22 2.07826 -0.00028 0.00000 -0.00384 -0.00284 2.07543 A23 2.08834 -0.00003 0.00000 -0.00031 -0.00015 2.08819 A24 1.99542 0.00040 0.00000 0.00622 0.00461 2.00004 A25 1.80478 -0.00004 0.00000 -0.00040 -0.00033 1.80445 A26 1.76565 0.00000 0.00000 -0.00162 -0.00129 1.76436 A27 1.59709 -0.00012 0.00000 -0.00185 -0.00140 1.59569 A28 1.80478 -0.00004 0.00000 -0.00031 -0.00033 1.80445 A29 1.59709 -0.00012 0.00000 -0.00199 -0.00140 1.59569 A30 1.76565 0.00000 0.00000 -0.00152 -0.00129 1.76436 D1 -3.07526 0.00021 0.00000 0.00287 0.00256 -3.07270 D2 -0.30675 0.00012 0.00000 0.00247 0.00239 -0.30436 D3 0.60386 -0.00010 0.00000 -0.00329 -0.00215 0.60172 D4 -2.91081 -0.00019 0.00000 -0.00369 -0.00232 -2.91313 D5 1.13112 -0.00017 0.00000 -0.00148 -0.00066 1.13047 D6 3.07526 -0.00021 0.00000 -0.00374 -0.00256 3.07270 D7 -0.60386 0.00010 0.00000 0.00236 0.00215 -0.60172 D8 -1.63739 -0.00008 0.00000 -0.00108 -0.00048 -1.63787 D9 0.30675 -0.00012 0.00000 -0.00333 -0.00239 0.30436 D10 2.91081 0.00019 0.00000 0.00276 0.00232 2.91313 D11 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 D12 -2.10136 0.00033 0.00000 0.00576 0.00342 -2.09794 D13 2.17178 -0.00005 0.00000 0.00000 -0.00084 2.17094 D14 -2.17178 0.00005 0.00000 0.00217 0.00084 -2.17094 D15 2.01005 0.00038 0.00000 0.00687 0.00426 2.01431 D16 0.00000 0.00000 0.00000 0.00110 0.00000 0.00000 D17 2.10136 -0.00033 0.00000 -0.00357 -0.00342 2.09794 D18 0.00000 0.00000 0.00000 0.00113 0.00000 0.00000 D19 -2.01005 -0.00038 0.00000 -0.00463 -0.00426 -2.01431 D20 -1.13112 0.00017 0.00000 0.00047 0.00066 -1.13047 D21 1.63739 0.00008 0.00000 0.00007 0.00048 1.63787 D22 0.60386 -0.00010 0.00000 -0.00329 -0.00215 0.60172 D23 -2.91081 -0.00019 0.00000 -0.00369 -0.00232 -2.91313 D24 -3.07526 0.00021 0.00000 0.00287 0.00256 -3.07270 D25 -0.30675 0.00012 0.00000 0.00247 0.00239 -0.30436 D26 -0.60386 0.00010 0.00000 0.00236 0.00215 -0.60172 D27 3.07526 -0.00021 0.00000 -0.00374 -0.00256 3.07270 D28 2.91081 0.00019 0.00000 0.00276 0.00232 2.91313 D29 0.30675 -0.00012 0.00000 -0.00333 -0.00239 0.30436 D30 -1.13112 0.00017 0.00000 0.00047 0.00066 -1.13047 D31 1.63739 0.00008 0.00000 0.00007 0.00048 1.63787 D32 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 D33 2.10136 -0.00033 0.00000 -0.00357 -0.00342 2.09794 D34 -2.17178 0.00005 0.00000 0.00217 0.00084 -2.17094 D35 2.17178 -0.00005 0.00000 0.00000 -0.00084 2.17094 D36 -2.01005 -0.00038 0.00000 -0.00463 -0.00426 -2.01431 D37 0.00000 0.00000 0.00000 0.00110 0.00000 0.00000 D38 -2.10136 0.00033 0.00000 0.00576 0.00342 -2.09794 D39 0.00000 0.00000 0.00000 0.00113 0.00000 0.00000 D40 2.01005 0.00038 0.00000 0.00687 0.00426 2.01431 D41 1.13112 -0.00017 0.00000 -0.00148 -0.00066 1.13047 D42 -1.63739 -0.00008 0.00000 -0.00108 -0.00048 -1.63787 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.006271 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-6.325590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392159 -1.132786 -2.141365 2 6 0 0.535891 -1.640966 -1.183613 3 6 0 0.380804 -1.031669 0.046606 4 6 0 -0.491000 0.859986 -0.443795 5 6 0 -0.596560 0.816245 -1.820630 6 6 0 0.520355 0.758869 -2.631766 7 1 0 1.440704 -1.595074 -3.109493 8 1 0 -0.253290 -2.291930 -1.518315 9 1 0 -1.530157 0.478635 -2.236568 10 1 0 1.409516 1.277636 -2.327978 11 1 0 0.400574 0.661817 -3.694579 12 1 0 2.303093 -0.661261 -1.825330 13 1 0 -0.340105 -1.417026 0.743119 14 1 0 1.228445 -0.553816 0.499568 15 1 0 0.334869 1.385081 -0.003080 16 1 0 -1.380235 0.839865 0.158033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381569 0.000000 3 C 2.412526 1.381569 0.000000 4 C 3.224775 2.802962 2.139835 0.000000 5 C 2.802962 2.779590 2.802962 1.381569 0.000000 6 C 2.139835 2.802962 3.224775 2.412526 1.381569 7 H 1.073936 2.128335 3.376652 4.106672 3.409703 8 H 2.106967 1.076377 2.106967 3.338514 3.141652 9 H 3.338514 3.141652 3.338514 2.106967 1.076377 10 H 2.417697 3.254386 3.468398 2.708604 2.120053 11 H 2.572220 3.409703 4.106672 3.376652 2.128335 12 H 1.073319 2.120053 2.708604 3.468398 3.254386 13 H 3.376652 2.128335 1.073936 2.572220 3.409703 14 H 2.708604 2.120053 1.073319 2.417697 3.254386 15 H 3.468398 3.254386 2.417697 1.073319 2.120053 16 H 4.106672 3.409703 2.572220 1.073936 2.128335 6 7 8 9 10 6 C 0.000000 7 H 2.572220 0.000000 8 H 3.338514 2.426330 0.000000 9 H 2.106967 3.726699 3.134056 0.000000 10 H 1.073319 2.977281 4.020234 3.047693 0.000000 11 H 1.073936 2.552989 3.726699 2.426330 1.806875 12 H 2.417697 1.806875 3.047693 4.020234 2.193275 13 H 4.106672 4.248011 2.426330 3.726699 4.444548 14 H 3.468398 3.762260 3.047693 4.020234 3.373725 15 H 2.708604 4.444548 4.020234 3.047693 2.563506 16 H 3.376652 4.956143 3.726699 2.426330 3.762260 11 12 13 14 15 11 H 0.000000 12 H 2.977281 0.000000 13 H 4.956143 3.762260 0.000000 14 H 4.444548 2.563506 1.806875 0.000000 15 H 3.762260 3.373725 2.977281 2.193275 0.000000 16 H 4.248011 4.444548 2.552989 2.977281 1.806875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206263 1.069918 0.178538 2 6 0 0.000000 1.389795 -0.414202 3 6 0 1.206263 1.069918 0.178538 4 6 0 1.206263 -1.069918 0.178538 5 6 0 0.000000 -1.389795 -0.414202 6 6 0 -1.206263 -1.069918 0.178538 7 1 0 -2.124006 1.276495 -0.339548 8 1 0 0.000000 1.567028 -1.475887 9 1 0 0.000000 -1.567028 -1.475887 10 1 0 -1.281753 -1.096638 1.248866 11 1 0 -2.124006 -1.276495 -0.339548 12 1 0 -1.281753 1.096638 1.248866 13 1 0 2.124006 1.276495 -0.339548 14 1 0 1.281753 1.096638 1.248866 15 1 0 1.281753 -1.096638 1.248866 16 1 0 2.124006 -1.276495 -0.339548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350719 3.7587315 2.3802358 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8379331277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602798518 A.U. after 8 cycles Convg = 0.5165D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000543063 -0.000422829 -0.000353170 2 6 0.000237799 0.000181773 0.000101518 3 6 -0.000635592 -0.000413578 -0.000152990 4 6 -0.000693933 -0.000286990 -0.000185807 5 6 0.000270834 0.000110093 0.000120101 6 6 -0.000601403 -0.000296241 -0.000385987 7 1 -0.000131214 -0.000032996 -0.000035784 8 1 0.000018831 0.000034767 0.000007098 9 1 0.000036298 -0.000003133 0.000016923 10 1 0.000547268 0.000302349 0.000391184 11 1 -0.000104740 -0.000090440 -0.000020892 12 1 0.000510328 0.000382501 0.000370405 13 1 -0.000113465 -0.000034771 -0.000074183 14 1 0.000626051 0.000370930 0.000120049 15 1 0.000662991 0.000290779 0.000140828 16 1 -0.000086991 -0.000092215 -0.000059291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693933 RMS 0.000317898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000710222 RMS 0.000161796 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00577 0.01391 0.01638 0.01759 0.01953 Eigenvalues --- 0.04049 0.04053 0.04238 0.05242 0.05449 Eigenvalues --- 0.05985 0.06263 0.06404 0.06575 0.06828 Eigenvalues --- 0.07072 0.07838 0.08180 0.08278 0.08672 Eigenvalues --- 0.09558 0.09829 0.10038 0.14944 0.14967 Eigenvalues --- 0.15903 0.19244 0.22744 0.34595 0.34595 Eigenvalues --- 0.34595 0.34600 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35562 0.38281 0.39444 0.40269 Eigenvalues --- 0.41862 0.526311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21798 0.21798 0.21493 0.21493 0.21493 D19 D37 D16 D38 D12 1 0.21493 0.21188 0.21188 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05984 -0.00298 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 0.00003 0.01638 4 R4 -0.05984 0.00298 0.00001 0.01759 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58104 0.00000 0.00000 0.04049 7 R7 -0.00433 0.00000 0.00000 0.04053 8 R8 -0.00346 0.00000 0.00010 0.04238 9 R9 -0.05984 -0.00298 0.00000 0.05242 10 R10 -0.00346 0.00000 0.00000 0.05449 11 R11 -0.00433 0.00000 0.00033 0.05985 12 R12 0.05984 0.00298 0.00000 0.06263 13 R13 0.00000 0.00000 0.00000 0.06404 14 R14 0.00346 0.00000 0.00000 0.06575 15 R15 0.00433 0.00000 0.00000 0.06828 16 R16 -0.58104 0.00000 0.00004 0.07072 17 A1 -0.04589 0.01065 0.00000 0.07838 18 A2 -0.01962 -0.00919 0.00000 0.08180 19 A3 -0.01872 0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08672 21 A5 -0.01014 -0.00436 0.00011 0.09558 22 A6 0.01014 0.00436 0.00000 0.09829 23 A7 -0.10893 0.00862 0.00002 0.10038 24 A8 0.04589 -0.01065 0.00000 0.14944 25 A9 0.01962 0.00919 0.00000 0.14967 26 A10 -0.04486 0.00995 0.00000 0.15903 27 A11 -0.00783 -0.01333 0.00000 0.19244 28 A12 0.01872 -0.00117 0.00030 0.22744 29 A13 -0.10893 -0.00862 0.00000 0.34595 30 A14 -0.00783 0.01333 0.00000 0.34595 31 A15 -0.04486 -0.00995 0.00000 0.34595 32 A16 0.01962 -0.00919 -0.00017 0.34600 33 A17 0.04589 0.01065 0.00000 0.34621 34 A18 0.01872 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01014 -0.00436 0.00000 0.34847 37 A21 -0.01014 0.00436 -0.00003 0.35562 38 A22 -0.01962 0.00919 0.00000 0.38281 39 A23 -0.04589 -0.01065 0.00142 0.39444 40 A24 -0.01872 -0.00117 0.00000 0.40269 41 A25 0.10893 -0.00862 0.00000 0.41862 42 A26 0.04486 -0.00995 -0.00020 0.52631 43 A27 0.00783 0.01333 0.000001000.00000 44 A28 0.10893 0.00862 0.000001000.00000 45 A29 0.00783 -0.01333 0.000001000.00000 46 A30 0.04486 0.00995 0.000001000.00000 47 D1 -0.16563 -0.08396 0.000001000.00000 48 D2 -0.16357 -0.08307 0.000001000.00000 49 D3 0.01297 -0.08968 0.000001000.00000 50 D4 0.01504 -0.08879 0.000001000.00000 51 D5 -0.05502 -0.09733 0.000001000.00000 52 D6 -0.16563 -0.08396 0.000001000.00000 53 D7 0.01297 -0.08968 0.000001000.00000 54 D8 -0.05296 -0.09644 0.000001000.00000 55 D9 -0.16357 -0.08307 0.000001000.00000 56 D10 0.01504 -0.08879 0.000001000.00000 57 D11 0.00000 0.20369 0.000001000.00000 58 D12 0.00006 0.21083 0.000001000.00000 59 D13 -0.01194 0.20779 0.000001000.00000 60 D14 0.01194 0.20778 0.000001000.00000 61 D15 0.01201 0.21493 0.000001000.00000 62 D16 0.00000 0.21188 0.000001000.00000 63 D17 -0.00006 0.21083 0.000001000.00000 64 D18 0.00000 0.21798 0.000001000.00000 65 D19 -0.01201 0.21493 0.000001000.00000 66 D20 0.05502 -0.09733 0.000001000.00000 67 D21 0.05296 -0.09644 0.000001000.00000 68 D22 -0.01297 -0.08968 0.000001000.00000 69 D23 -0.01504 -0.08879 0.000001000.00000 70 D24 0.16563 -0.08396 0.000001000.00000 71 D25 0.16357 -0.08307 0.000001000.00000 72 D26 -0.01297 -0.08968 0.000001000.00000 73 D27 0.16563 -0.08396 0.000001000.00000 74 D28 -0.01504 -0.08879 0.000001000.00000 75 D29 0.16357 -0.08307 0.000001000.00000 76 D30 -0.05502 -0.09733 0.000001000.00000 77 D31 -0.05296 -0.09644 0.000001000.00000 78 D32 0.00000 0.20369 0.000001000.00000 79 D33 0.00006 0.21083 0.000001000.00000 80 D34 -0.01194 0.20778 0.000001000.00000 81 D35 0.01194 0.20779 0.000001000.00000 82 D36 0.01201 0.21493 0.000001000.00000 83 D37 0.00000 0.21188 0.000001000.00000 84 D38 -0.00006 0.21083 0.000001000.00000 85 D39 0.00000 0.21798 0.000001000.00000 86 D40 -0.01201 0.21493 0.000001000.00000 87 D41 0.05502 -0.09733 0.000001000.00000 88 D42 0.05296 -0.09644 0.000001000.00000 RFO step: Lambda0=5.771461844D-03 Lambda=-7.89244882D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066975 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.60D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00012 0.00000 -0.00024 -0.00032 2.61046 R2 2.02945 0.00004 0.00000 0.00000 0.00000 2.02944 R3 2.02828 0.00071 0.00000 0.00172 0.00241 2.03069 R4 2.61079 -0.00012 0.00000 -0.00025 -0.00032 2.61046 R5 2.03406 -0.00004 0.00000 -0.00001 -0.00001 2.03404 R6 4.04370 -0.00004 0.00000 0.00024 0.00033 4.04403 R7 2.02945 0.00004 0.00000 0.00000 0.00000 2.02944 R8 2.02828 0.00071 0.00000 0.00172 0.00241 2.03069 R9 2.61079 -0.00012 0.00000 -0.00024 -0.00032 2.61046 R10 2.02828 0.00071 0.00000 0.00172 0.00241 2.03069 R11 2.02945 0.00004 0.00000 0.00000 0.00000 2.02944 R12 2.61079 -0.00012 0.00000 -0.00025 -0.00032 2.61046 R13 2.03406 -0.00004 0.00000 -0.00001 -0.00001 2.03404 R14 2.02828 0.00071 0.00000 0.00172 0.00241 2.03069 R15 2.02945 0.00004 0.00000 0.00000 0.00000 2.02944 R16 4.04370 -0.00004 0.00000 0.00024 0.00033 4.04403 A1 2.08819 -0.00001 0.00000 -0.00010 -0.00012 2.08807 A2 2.07543 -0.00007 0.00000 -0.00103 -0.00144 2.07398 A3 2.00004 0.00010 0.00000 0.00162 0.00223 2.00227 A4 2.12310 0.00011 0.00000 0.00070 0.00096 2.12406 A5 2.05026 -0.00005 0.00000 -0.00037 -0.00051 2.04975 A6 2.05026 -0.00005 0.00000 -0.00038 -0.00051 2.04975 A7 1.80445 -0.00001 0.00000 -0.00004 -0.00003 1.80442 A8 2.08819 -0.00001 0.00000 -0.00005 -0.00012 2.08807 A9 2.07543 -0.00007 0.00000 -0.00107 -0.00144 2.07398 A10 1.76436 0.00000 0.00000 -0.00035 -0.00043 1.76392 A11 1.59569 -0.00004 0.00000 -0.00055 -0.00077 1.59492 A12 2.00004 0.00010 0.00000 0.00162 0.00223 2.00227 A13 1.80445 -0.00001 0.00000 0.00000 -0.00003 1.80442 A14 1.59569 -0.00004 0.00000 -0.00060 -0.00077 1.59492 A15 1.76436 0.00000 0.00000 -0.00031 -0.00043 1.76392 A16 2.07543 -0.00007 0.00000 -0.00103 -0.00144 2.07398 A17 2.08819 -0.00001 0.00000 -0.00010 -0.00012 2.08807 A18 2.00004 0.00010 0.00000 0.00162 0.00223 2.00227 A19 2.12310 0.00011 0.00000 0.00070 0.00096 2.12406 A20 2.05026 -0.00005 0.00000 -0.00037 -0.00051 2.04975 A21 2.05026 -0.00005 0.00000 -0.00038 -0.00051 2.04975 A22 2.07543 -0.00007 0.00000 -0.00107 -0.00144 2.07398 A23 2.08819 -0.00001 0.00000 -0.00005 -0.00012 2.08807 A24 2.00004 0.00010 0.00000 0.00162 0.00223 2.00227 A25 1.80445 -0.00001 0.00000 0.00000 -0.00003 1.80442 A26 1.76436 0.00000 0.00000 -0.00031 -0.00043 1.76392 A27 1.59569 -0.00004 0.00000 -0.00060 -0.00077 1.59492 A28 1.80445 -0.00001 0.00000 -0.00004 -0.00003 1.80442 A29 1.59569 -0.00004 0.00000 -0.00055 -0.00077 1.59492 A30 1.76436 0.00000 0.00000 -0.00035 -0.00043 1.76392 D1 -3.07270 0.00005 0.00000 0.00097 0.00108 -3.07161 D2 -0.30436 0.00002 0.00000 0.00074 0.00077 -0.30359 D3 0.60172 -0.00003 0.00000 -0.00052 -0.00095 0.60077 D4 -2.91313 -0.00005 0.00000 -0.00075 -0.00126 -2.91439 D5 1.13047 -0.00005 0.00000 -0.00015 -0.00047 1.13000 D6 3.07270 -0.00005 0.00000 -0.00064 -0.00108 3.07161 D7 -0.60172 0.00003 0.00000 0.00087 0.00095 -0.60077 D8 -1.63787 -0.00002 0.00000 0.00007 -0.00015 -1.63803 D9 0.30436 -0.00002 0.00000 -0.00042 -0.00077 0.30359 D10 2.91313 0.00005 0.00000 0.00110 0.00126 2.91439 D11 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D12 -2.09794 0.00009 0.00000 0.00085 0.00173 -2.09621 D13 2.17094 -0.00001 0.00000 -0.00064 -0.00032 2.17061 D14 -2.17094 0.00001 0.00000 -0.00018 0.00032 -2.17061 D15 2.01431 0.00010 0.00000 0.00107 0.00206 2.01636 D16 0.00000 0.00000 0.00000 -0.00042 0.00000 0.00000 D17 2.09794 -0.00009 0.00000 -0.00168 -0.00173 2.09621 D18 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 D19 -2.01431 -0.00010 0.00000 -0.00191 -0.00206 -2.01636 D20 -1.13047 0.00005 0.00000 0.00054 0.00047 -1.13000 D21 1.63787 0.00002 0.00000 0.00031 0.00015 1.63803 D22 0.60172 -0.00003 0.00000 -0.00052 -0.00095 0.60077 D23 -2.91313 -0.00005 0.00000 -0.00075 -0.00126 -2.91439 D24 -3.07270 0.00005 0.00000 0.00097 0.00108 -3.07161 D25 -0.30436 0.00002 0.00000 0.00074 0.00077 -0.30359 D26 -0.60172 0.00003 0.00000 0.00087 0.00095 -0.60077 D27 3.07270 -0.00005 0.00000 -0.00064 -0.00108 3.07161 D28 2.91313 0.00005 0.00000 0.00110 0.00126 2.91439 D29 0.30436 -0.00002 0.00000 -0.00042 -0.00077 0.30359 D30 -1.13047 0.00005 0.00000 0.00054 0.00047 -1.13000 D31 1.63787 0.00002 0.00000 0.00031 0.00015 1.63803 D32 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D33 2.09794 -0.00009 0.00000 -0.00168 -0.00173 2.09621 D34 -2.17094 0.00001 0.00000 -0.00018 0.00032 -2.17061 D35 2.17094 -0.00001 0.00000 -0.00064 -0.00032 2.17061 D36 -2.01431 -0.00010 0.00000 -0.00191 -0.00206 -2.01636 D37 0.00000 0.00000 0.00000 -0.00042 0.00000 0.00000 D38 -2.09794 0.00009 0.00000 0.00085 0.00173 -2.09621 D39 0.00000 0.00000 0.00000 -0.00043 0.00000 0.00000 D40 2.01431 0.00010 0.00000 0.00107 0.00206 2.01636 D41 1.13047 -0.00005 0.00000 -0.00015 -0.00047 1.13000 D42 -1.63787 -0.00002 0.00000 0.00007 -0.00015 -1.63803 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-3.351180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391931 -1.133064 -2.141650 2 6 0 0.536131 -1.640833 -1.183508 3 6 0 0.380429 -1.031932 0.046637 4 6 0 -0.491446 0.859877 -0.443803 5 6 0 -0.596324 0.816385 -1.820527 6 6 0 0.520055 0.758745 -2.632091 7 1 0 1.439464 -1.595316 -3.109843 8 1 0 -0.253028 -2.291818 -1.518199 9 1 0 -1.529922 0.478808 -2.236467 10 1 0 1.410162 1.277500 -2.326545 11 1 0 0.399636 0.660918 -3.694759 12 1 0 2.303158 -0.660139 -1.824224 13 1 0 -0.341183 -1.417284 0.742419 14 1 0 1.229368 -0.552779 0.498819 15 1 0 0.336372 1.384859 -0.003502 16 1 0 -1.381011 0.838950 0.157504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381398 0.000000 3 C 2.412875 1.381398 0.000000 4 C 3.225152 2.802967 2.140009 0.000000 5 C 2.802967 2.779598 2.802967 1.381398 0.000000 6 C 2.140009 2.802967 3.225152 2.412875 1.381398 7 H 1.073934 2.128109 3.376733 4.106599 3.409262 8 H 2.106488 1.076369 2.106488 3.338315 3.141684 9 H 3.338315 3.141684 3.338315 2.106488 1.076369 10 H 2.417713 3.253787 3.467826 2.708364 2.120062 11 H 2.571996 3.409262 4.106599 3.376733 2.128109 12 H 1.074595 2.120062 2.708364 3.467826 3.253787 13 H 3.376733 2.128109 1.073934 2.571996 3.409262 14 H 2.708364 2.120062 1.074595 2.417713 3.253787 15 H 3.467826 3.253787 2.417713 1.074595 2.120062 16 H 4.106599 3.409262 2.571996 1.073934 2.128109 6 7 8 9 10 6 C 0.000000 7 H 2.571996 0.000000 8 H 3.338315 2.425484 0.000000 9 H 2.106488 3.725860 3.134125 0.000000 10 H 1.074595 2.977832 4.019907 3.047969 0.000000 11 H 1.073934 2.552246 3.725860 2.425484 1.809238 12 H 2.417713 1.809238 3.047969 4.019907 2.191851 13 H 4.106599 4.247626 2.425484 3.725860 4.443829 14 H 3.467826 3.762110 3.047969 4.019907 3.371245 15 H 2.708364 4.443829 4.019907 3.047969 2.561461 16 H 3.376733 4.955430 3.725860 2.425484 3.762110 11 12 13 14 15 11 H 0.000000 12 H 2.977832 0.000000 13 H 4.955430 3.762110 0.000000 14 H 4.443829 2.561461 1.809238 0.000000 15 H 3.762110 3.371245 2.977832 2.191851 0.000000 16 H 4.247626 4.443829 2.552246 2.977832 1.809238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206437 1.070005 0.178274 2 6 0 0.000000 1.389799 -0.413757 3 6 0 1.206437 1.070005 0.178274 4 6 0 1.206437 -1.070005 0.178274 5 6 0 0.000000 -1.389799 -0.413757 6 6 0 -1.206437 -1.070005 0.178274 7 1 0 -2.123813 1.276123 -0.340640 8 1 0 0.000000 1.567062 -1.475429 9 1 0 0.000000 -1.567062 -1.475429 10 1 0 -1.280730 -1.095926 1.249984 11 1 0 -2.123813 -1.276123 -0.340640 12 1 0 -1.280730 1.095926 1.249984 13 1 0 2.123813 1.276123 -0.340640 14 1 0 1.280730 1.095926 1.249984 15 1 0 1.280730 -1.095926 1.249984 16 1 0 2.123813 -1.276123 -0.340640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348894 3.7588035 2.3801728 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8302764225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602801924 A.U. after 8 cycles Convg = 0.2151D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000204050 0.000159009 0.000134531 2 6 -0.000097158 -0.000069922 -0.000041678 3 6 0.000240215 0.000155393 0.000056293 4 6 0.000261891 0.000108360 0.000068486 5 6 -0.000107487 -0.000047508 -0.000047489 6 6 0.000225727 0.000111976 0.000146725 7 1 0.000050186 0.000010623 0.000014424 8 1 -0.000006144 -0.000013894 -0.000002198 9 1 -0.000013702 0.000002506 -0.000006449 10 1 -0.000202503 -0.000112063 -0.000147834 11 1 0.000038484 0.000036015 0.000007842 12 1 -0.000188392 -0.000142681 -0.000139896 13 1 0.000043888 0.000011252 0.000028049 14 1 -0.000233565 -0.000138164 -0.000042168 15 1 -0.000247676 -0.000107546 -0.000050105 16 1 0.000032186 0.000036645 0.000021466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261891 RMS 0.000119523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263869 RMS 0.000060426 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00577 0.01391 0.01656 0.01787 0.01953 Eigenvalues --- 0.04051 0.04051 0.04172 0.05242 0.05454 Eigenvalues --- 0.06202 0.06267 0.06404 0.06577 0.06826 Eigenvalues --- 0.07052 0.07841 0.08180 0.08278 0.08674 Eigenvalues --- 0.09284 0.09826 0.10110 0.14945 0.14968 Eigenvalues --- 0.15902 0.19252 0.22903 0.34591 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34847 0.35561 0.38284 0.39229 0.40273 Eigenvalues --- 0.41862 0.528731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21799 0.21799 0.21495 0.21495 0.21495 D19 D37 D16 D38 D12 1 0.21495 0.21190 0.21190 0.21084 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05983 -0.00297 0.00000 0.00577 2 R2 0.00433 0.00000 0.00000 0.01391 3 R3 0.00346 0.00000 -0.00001 0.01656 4 R4 -0.05983 0.00297 0.00000 0.01787 5 R5 0.00000 0.00000 0.00000 0.01953 6 R6 0.58108 0.00000 0.00000 0.04051 7 R7 -0.00433 0.00000 0.00000 0.04051 8 R8 -0.00346 0.00000 -0.00003 0.04172 9 R9 -0.05983 -0.00297 0.00000 0.05242 10 R10 -0.00346 0.00000 0.00000 0.05454 11 R11 -0.00433 0.00000 0.00014 0.06202 12 R12 0.05983 0.00297 0.00000 0.06267 13 R13 0.00000 0.00000 0.00000 0.06404 14 R14 0.00346 0.00000 0.00000 0.06577 15 R15 0.00433 0.00000 0.00000 0.06826 16 R16 -0.58108 0.00000 -0.00002 0.07052 17 A1 -0.04583 0.01066 0.00000 0.07841 18 A2 -0.01952 -0.00920 0.00000 0.08180 19 A3 -0.01870 0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08674 21 A5 -0.01014 -0.00436 -0.00003 0.09284 22 A6 0.01014 0.00436 0.00000 0.09826 23 A7 -0.10895 0.00862 -0.00001 0.10110 24 A8 0.04583 -0.01066 0.00000 0.14945 25 A9 0.01952 0.00920 0.00000 0.14968 26 A10 -0.04490 0.00995 0.00000 0.15902 27 A11 -0.00792 -0.01332 0.00000 0.19252 28 A12 0.01870 -0.00117 -0.00012 0.22903 29 A13 -0.10895 -0.00862 0.00007 0.34591 30 A14 -0.00792 0.01332 0.00000 0.34595 31 A15 -0.04490 -0.00995 0.00000 0.34595 32 A16 0.01952 -0.00920 0.00000 0.34595 33 A17 0.04583 0.01066 0.00000 0.34621 34 A18 0.01870 0.00117 0.00000 0.34621 35 A19 0.00000 0.00000 0.00000 0.34621 36 A20 0.01014 -0.00436 0.00000 0.34847 37 A21 -0.01014 0.00436 0.00001 0.35561 38 A22 -0.01952 0.00920 0.00000 0.38284 39 A23 -0.04583 -0.01066 -0.00053 0.39229 40 A24 -0.01870 -0.00117 0.00000 0.40273 41 A25 0.10895 -0.00862 0.00000 0.41862 42 A26 0.04490 -0.00995 0.00008 0.52873 43 A27 0.00792 0.01332 0.000001000.00000 44 A28 0.10895 0.00862 0.000001000.00000 45 A29 0.00792 -0.01332 0.000001000.00000 46 A30 0.04490 0.00995 0.000001000.00000 47 D1 -0.16562 -0.08395 0.000001000.00000 48 D2 -0.16356 -0.08306 0.000001000.00000 49 D3 0.01295 -0.08966 0.000001000.00000 50 D4 0.01501 -0.08877 0.000001000.00000 51 D5 -0.05496 -0.09732 0.000001000.00000 52 D6 -0.16562 -0.08395 0.000001000.00000 53 D7 0.01295 -0.08966 0.000001000.00000 54 D8 -0.05289 -0.09644 0.000001000.00000 55 D9 -0.16356 -0.08306 0.000001000.00000 56 D10 0.01501 -0.08877 0.000001000.00000 57 D11 0.00000 0.20368 0.000001000.00000 58 D12 0.00004 0.21084 0.000001000.00000 59 D13 -0.01195 0.20779 0.000001000.00000 60 D14 0.01195 0.20779 0.000001000.00000 61 D15 0.01198 0.21495 0.000001000.00000 62 D16 0.00000 0.21190 0.000001000.00000 63 D17 -0.00004 0.21084 0.000001000.00000 64 D18 0.00000 0.21799 0.000001000.00000 65 D19 -0.01198 0.21495 0.000001000.00000 66 D20 0.05496 -0.09732 0.000001000.00000 67 D21 0.05289 -0.09643 0.000001000.00000 68 D22 -0.01295 -0.08966 0.000001000.00000 69 D23 -0.01501 -0.08877 0.000001000.00000 70 D24 0.16562 -0.08395 0.000001000.00000 71 D25 0.16356 -0.08306 0.000001000.00000 72 D26 -0.01295 -0.08966 0.000001000.00000 73 D27 0.16562 -0.08395 0.000001000.00000 74 D28 -0.01501 -0.08877 0.000001000.00000 75 D29 0.16356 -0.08306 0.000001000.00000 76 D30 -0.05496 -0.09732 0.000001000.00000 77 D31 -0.05289 -0.09643 0.000001000.00000 78 D32 0.00000 0.20368 0.000001000.00000 79 D33 0.00004 0.21084 0.000001000.00000 80 D34 -0.01195 0.20779 0.000001000.00000 81 D35 0.01195 0.20779 0.000001000.00000 82 D36 0.01198 0.21495 0.000001000.00000 83 D37 0.00000 0.21190 0.000001000.00000 84 D38 -0.00004 0.21084 0.000001000.00000 85 D39 0.00000 0.21799 0.000001000.00000 86 D40 -0.01198 0.21495 0.000001000.00000 87 D41 0.05496 -0.09732 0.000001000.00000 88 D42 0.05289 -0.09644 0.000001000.00000 RFO step: Lambda0=5.770712553D-03 Lambda=-1.13128886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023710 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.10D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R2 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R3 2.03069 -0.00026 0.00000 -0.00065 -0.00066 2.03003 R4 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R5 2.03404 0.00001 0.00000 0.00000 0.00000 2.03405 R6 4.04403 0.00002 0.00000 -0.00005 -0.00005 4.04398 R7 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R8 2.03069 -0.00026 0.00000 -0.00065 -0.00066 2.03003 R9 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R10 2.03069 -0.00026 0.00000 -0.00065 -0.00066 2.03003 R11 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R12 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R13 2.03404 0.00001 0.00000 0.00000 0.00000 2.03405 R14 2.03069 -0.00026 0.00000 -0.00065 -0.00066 2.03003 R15 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R16 4.04403 0.00002 0.00000 -0.00005 -0.00005 4.04398 A1 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A2 2.07398 0.00003 0.00000 0.00041 0.00041 2.07439 A3 2.00227 -0.00004 0.00000 -0.00062 -0.00062 2.00165 A4 2.12406 -0.00004 0.00000 -0.00027 -0.00027 2.12379 A5 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A6 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A7 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A8 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A9 2.07398 0.00003 0.00000 0.00041 0.00041 2.07439 A10 1.76392 0.00000 0.00000 0.00013 0.00013 1.76406 A11 1.59492 0.00001 0.00000 0.00021 0.00021 1.59513 A12 2.00227 -0.00004 0.00000 -0.00062 -0.00062 2.00165 A13 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A14 1.59492 0.00001 0.00000 0.00021 0.00021 1.59513 A15 1.76392 0.00000 0.00000 0.00013 0.00013 1.76406 A16 2.07398 0.00003 0.00000 0.00041 0.00041 2.07439 A17 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A18 2.00227 -0.00004 0.00000 -0.00062 -0.00062 2.00165 A19 2.12406 -0.00004 0.00000 -0.00027 -0.00027 2.12379 A20 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A21 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A22 2.07398 0.00003 0.00000 0.00041 0.00041 2.07439 A23 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A24 2.00227 -0.00004 0.00000 -0.00062 -0.00062 2.00165 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.76392 0.00000 0.00000 0.00013 0.00013 1.76406 A27 1.59492 0.00001 0.00000 0.00021 0.00021 1.59513 A28 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A29 1.59492 0.00001 0.00000 0.00021 0.00021 1.59513 A30 1.76392 0.00000 0.00000 0.00013 0.00013 1.76406 D1 -3.07161 -0.00002 0.00000 -0.00033 -0.00033 -3.07194 D2 -0.30359 -0.00001 0.00000 -0.00021 -0.00021 -0.30379 D3 0.60077 0.00001 0.00000 0.00023 0.00024 0.60100 D4 -2.91439 0.00002 0.00000 0.00036 0.00036 -2.91403 D5 1.13000 0.00002 0.00000 0.00015 0.00015 1.13015 D6 3.07161 0.00002 0.00000 0.00033 0.00033 3.07194 D7 -0.60077 -0.00001 0.00000 -0.00024 -0.00024 -0.60100 D8 -1.63803 0.00001 0.00000 0.00002 0.00002 -1.63800 D9 0.30359 0.00001 0.00000 0.00020 0.00021 0.30379 D10 2.91439 -0.00002 0.00000 -0.00036 -0.00036 2.91403 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09621 -0.00003 0.00000 -0.00048 -0.00049 -2.09669 D13 2.17061 0.00000 0.00000 0.00009 0.00009 2.17070 D14 -2.17061 0.00000 0.00000 -0.00008 -0.00009 -2.17070 D15 2.01636 -0.00004 0.00000 -0.00057 -0.00057 2.01579 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09621 0.00003 0.00000 0.00049 0.00049 2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.01636 0.00004 0.00000 0.00057 0.00057 -2.01579 D20 -1.13000 -0.00002 0.00000 -0.00015 -0.00015 -1.13015 D21 1.63803 -0.00001 0.00000 -0.00003 -0.00002 1.63800 D22 0.60077 0.00001 0.00000 0.00023 0.00024 0.60100 D23 -2.91439 0.00002 0.00000 0.00036 0.00036 -2.91403 D24 -3.07161 -0.00002 0.00000 -0.00033 -0.00033 -3.07194 D25 -0.30359 -0.00001 0.00000 -0.00021 -0.00021 -0.30379 D26 -0.60077 -0.00001 0.00000 -0.00024 -0.00024 -0.60100 D27 3.07161 0.00002 0.00000 0.00033 0.00033 3.07194 D28 2.91439 -0.00002 0.00000 -0.00036 -0.00036 2.91403 D29 0.30359 0.00001 0.00000 0.00020 0.00021 0.30379 D30 -1.13000 -0.00002 0.00000 -0.00015 -0.00015 -1.13015 D31 1.63803 -0.00001 0.00000 -0.00003 -0.00002 1.63800 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09621 0.00003 0.00000 0.00049 0.00049 2.09669 D34 -2.17061 0.00000 0.00000 -0.00008 -0.00009 -2.17070 D35 2.17061 0.00000 0.00000 0.00009 0.00009 2.17070 D36 -2.01636 0.00004 0.00000 0.00057 0.00057 -2.01579 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09621 -0.00003 0.00000 -0.00048 -0.00049 -2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01636 -0.00004 0.00000 -0.00057 -0.00057 2.01579 D41 1.13000 0.00002 0.00000 0.00015 0.00015 1.13015 D42 -1.63803 0.00001 0.00000 0.00002 0.00002 -1.63800 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-5.656169D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3317 1.5108 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0853 1.098 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 1.0868 1.097 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3814 1.5108 1.3317 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0897 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5612 3.2498 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.098 1.0853 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0746 1.097 1.0868 -DE/DX = -0.0003 ! ! R9 R(4,5) 1.3814 1.5108 1.3317 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0746 1.097 1.0868 -DE/DX = -0.0003 ! ! R11 R(4,16) 1.0739 1.098 1.0853 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3317 1.5108 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0897 1.0897 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 1.0868 1.097 -DE/DX = -0.0003 ! ! R15 R(6,11) 1.0739 1.0853 1.098 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.2498 1.5612 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6378 121.9991 112.9671 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8304 121.5509 112.8227 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7213 116.4494 107.7501 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6995 124.7846 124.7846 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4418 119.7188 115.4827 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4418 115.4827 119.7188 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3854 100.0 64.0848 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6378 112.9671 121.9991 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8304 112.8227 121.5509 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0653 110.9838 98.0269 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3822 112.2833 108.9562 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7213 107.7501 116.4494 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3854 100.0 64.0848 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3822 112.2833 108.9562 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0653 110.9838 98.0269 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8304 112.8227 121.5509 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6378 112.9671 121.9991 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7213 107.7501 116.4494 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6995 124.7846 124.7846 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4418 115.4827 119.7188 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4418 119.7188 115.4827 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8304 121.5509 112.8227 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6378 121.9991 112.9671 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7213 116.4494 107.7501 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3854 64.0848 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0653 98.0269 110.9838 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3822 108.9562 112.2833 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3854 64.0848 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3822 108.9562 112.2833 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0653 98.0269 110.9838 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -175.9905 -178.9564 127.2881 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -17.3942 -0.3758 -54.0774 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 34.4213 1.327 4.7689 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -166.9823 179.9076 -176.5966 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7444 114.6995 95.8802 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 175.9905 -127.2881 178.9564 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) -34.4213 -4.7689 -1.327 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) -93.852 -63.935 -82.7004 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) 17.3942 54.0774 0.3758 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 166.9823 176.5966 -179.9076 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -120.1039 -119.8617 -116.6297 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 124.3669 119.4717 121.7664 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -124.3669 -119.4717 -121.7664 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 115.5292 120.6666 121.6039 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 120.1039 119.8617 116.6297 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -115.5292 -120.6666 -121.6039 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7444 -114.6995 -95.8802 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) 93.852 63.935 82.7004 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) 34.4213 4.7689 1.327 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -166.9823 -176.5966 179.9076 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -175.9905 127.2881 -178.9564 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) -17.3942 -54.0774 -0.3758 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -34.4213 -1.327 -4.7689 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 175.9905 178.9564 -127.2881 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 166.9823 -179.9076 176.5966 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 17.3942 0.3758 54.0774 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7444 -95.8802 -114.6995 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) 93.852 82.7004 63.935 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 120.1039 116.6297 119.8617 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -124.3669 -121.7664 -119.4717 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 124.3669 121.7664 119.4717 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -115.5292 -121.6039 -120.6666 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -120.1039 -116.6297 -119.8617 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 115.5292 121.6039 120.6666 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7444 95.8802 114.6995 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) -93.852 -82.7004 -63.935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391931 -1.133064 -2.141650 2 6 0 0.536131 -1.640833 -1.183508 3 6 0 0.380429 -1.031932 0.046637 4 6 0 -0.491446 0.859877 -0.443803 5 6 0 -0.596324 0.816385 -1.820527 6 6 0 0.520055 0.758745 -2.632091 7 1 0 1.439464 -1.595316 -3.109843 8 1 0 -0.253028 -2.291818 -1.518199 9 1 0 -1.529922 0.478808 -2.236467 10 1 0 1.410162 1.277500 -2.326545 11 1 0 0.399636 0.660918 -3.694759 12 1 0 2.303158 -0.660139 -1.824224 13 1 0 -0.341183 -1.417284 0.742419 14 1 0 1.229368 -0.552779 0.498819 15 1 0 0.336372 1.384859 -0.003502 16 1 0 -1.381011 0.838950 0.157504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381398 0.000000 3 C 2.412875 1.381398 0.000000 4 C 3.225152 2.802967 2.140009 0.000000 5 C 2.802967 2.779598 2.802967 1.381398 0.000000 6 C 2.140009 2.802967 3.225152 2.412875 1.381398 7 H 1.073934 2.128109 3.376733 4.106599 3.409262 8 H 2.106488 1.076369 2.106488 3.338315 3.141684 9 H 3.338315 3.141684 3.338315 2.106488 1.076369 10 H 2.417713 3.253787 3.467826 2.708364 2.120062 11 H 2.571996 3.409262 4.106599 3.376733 2.128109 12 H 1.074595 2.120062 2.708364 3.467826 3.253787 13 H 3.376733 2.128109 1.073934 2.571996 3.409262 14 H 2.708364 2.120062 1.074595 2.417713 3.253787 15 H 3.467826 3.253787 2.417713 1.074595 2.120062 16 H 4.106599 3.409262 2.571996 1.073934 2.128109 6 7 8 9 10 6 C 0.000000 7 H 2.571996 0.000000 8 H 3.338315 2.425484 0.000000 9 H 2.106488 3.725860 3.134125 0.000000 10 H 1.074595 2.977832 4.019907 3.047969 0.000000 11 H 1.073934 2.552246 3.725860 2.425484 1.809238 12 H 2.417713 1.809238 3.047969 4.019907 2.191851 13 H 4.106599 4.247626 2.425484 3.725860 4.443829 14 H 3.467826 3.762110 3.047969 4.019907 3.371245 15 H 2.708364 4.443829 4.019907 3.047969 2.561461 16 H 3.376733 4.955430 3.725860 2.425484 3.762110 11 12 13 14 15 11 H 0.000000 12 H 2.977832 0.000000 13 H 4.955430 3.762110 0.000000 14 H 4.443829 2.561461 1.809238 0.000000 15 H 3.762110 3.371245 2.977832 2.191851 0.000000 16 H 4.247626 4.443829 2.552246 2.977832 1.809238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206437 1.070005 0.178274 2 6 0 0.000000 1.389799 -0.413757 3 6 0 1.206437 1.070005 0.178274 4 6 0 1.206437 -1.070005 0.178274 5 6 0 0.000000 -1.389799 -0.413757 6 6 0 -1.206437 -1.070005 0.178274 7 1 0 -2.123813 1.276123 -0.340640 8 1 0 0.000000 1.567062 -1.475429 9 1 0 0.000000 -1.567062 -1.475429 10 1 0 -1.280730 -1.095926 1.249984 11 1 0 -2.123813 -1.276123 -0.340640 12 1 0 -1.280730 1.095926 1.249984 13 1 0 2.123813 1.276123 -0.340640 14 1 0 1.280730 1.095926 1.249984 15 1 0 1.280730 -1.095926 1.249984 16 1 0 2.123813 -1.276123 -0.340640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348894 3.7588035 2.3801728 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16957 -11.16901 -11.16867 -11.16839 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09239 -1.03911 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77576 -0.72496 -0.66477 -0.62743 -0.61197 Alpha occ. eigenvalues -- -0.56337 -0.54072 -0.52283 -0.50450 -0.48520 Alpha occ. eigenvalues -- -0.47654 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28733 0.30569 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35695 0.37639 0.38683 Alpha virt. eigenvalues -- 0.38920 0.42532 0.43027 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59317 0.63310 0.84113 0.87184 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98626 1.00495 1.01008 1.07042 Alpha virt. eigenvalues -- 1.08308 1.09473 1.12971 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25776 1.31746 1.32578 1.32646 Alpha virt. eigenvalues -- 1.36827 1.37284 1.37376 1.40827 1.41326 Alpha virt. eigenvalues -- 1.43834 1.46687 1.47375 1.61216 1.78618 Alpha virt. eigenvalues -- 1.84900 1.86653 1.97399 2.11061 2.63500 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342198 0.439140 -0.105744 -0.020016 -0.032985 0.081153 2 C 0.439140 5.282138 0.439140 -0.032985 -0.086012 -0.032985 3 C -0.105744 0.439140 5.342198 0.081153 -0.032985 -0.020016 4 C -0.020016 -0.032985 0.081153 5.342198 0.439140 -0.105744 5 C -0.032985 -0.086012 -0.032985 0.439140 5.282138 0.439140 6 C 0.081153 -0.032985 -0.020016 -0.105744 0.439140 5.342198 7 H 0.392479 -0.044244 0.003245 0.000121 0.000417 -0.009499 8 H -0.043488 0.407749 -0.043488 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043488 0.407749 -0.043488 10 H -0.016297 -0.000074 0.000333 0.000914 -0.054353 0.395188 11 H -0.009499 0.000417 0.000121 0.003245 -0.044244 0.392479 12 H 0.395188 -0.054353 0.000914 0.000333 -0.000074 -0.016297 13 H 0.003245 -0.044244 0.392479 -0.009499 0.000417 0.000121 14 H 0.000914 -0.054353 0.395188 -0.016297 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016297 0.395188 -0.054353 0.000914 16 H 0.000121 0.000417 -0.009499 0.392479 -0.044244 0.003245 7 8 9 10 11 12 1 C 0.392479 -0.043488 0.000474 -0.016297 -0.009499 0.395188 2 C -0.044244 0.407749 -0.000293 -0.000074 0.000417 -0.054353 3 C 0.003245 -0.043488 0.000474 0.000333 0.000121 0.000914 4 C 0.000121 0.000474 -0.043488 0.000914 0.003245 0.000333 5 C 0.000417 -0.000293 0.407749 -0.054353 -0.044244 -0.000074 6 C -0.009499 0.000474 -0.043488 0.395188 0.392479 -0.016297 7 H 0.468243 -0.002368 -0.000007 0.000226 -0.000080 -0.023431 8 H -0.002368 0.469816 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469816 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477503 -0.023431 -0.001579 11 H -0.000080 -0.000007 -0.002368 -0.023431 0.468243 0.000226 12 H -0.023431 0.002375 -0.000006 -0.001579 0.000226 0.477503 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001749 15 H -0.000004 -0.000006 0.002375 0.001749 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000914 0.000333 0.000121 2 C -0.044244 -0.054353 -0.000074 0.000417 3 C 0.392479 0.395188 -0.016297 -0.009499 4 C -0.009499 -0.016297 0.395188 0.392479 5 C 0.000417 -0.000074 -0.054353 -0.044244 6 C 0.000121 0.000333 0.000914 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000070 0.001749 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001749 -0.000070 -0.000004 13 H 0.468243 -0.023431 0.000226 -0.000080 14 H -0.023431 0.477503 -0.001579 0.000226 15 H 0.000226 -0.001579 0.477503 -0.023431 16 H -0.000080 0.000226 -0.023431 0.468243 Mulliken atomic charges: 1 1 C -0.427218 2 C -0.219386 3 C -0.427218 4 C -0.427218 5 C -0.219386 6 C -0.427218 7 H 0.214992 8 H 0.208726 9 H 0.208726 10 H 0.217556 11 H 0.214992 12 H 0.217556 13 H 0.214992 14 H 0.217556 15 H 0.217556 16 H 0.214992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010660 3 C 0.005330 4 C 0.005330 5 C -0.010660 6 C 0.005330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1573 Tot= 0.1573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7161 YY= -44.8274 ZZ= -36.1437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1796 YY= -5.9316 ZZ= 2.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4145 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4358 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7841 YYYY= -435.1961 ZZZZ= -89.1496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4839 XXZZ= -68.2352 YYZZ= -76.0059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288302764225D+02 E-N=-9.960050718952D+02 KE= 2.312121447070D+02 Symmetry A1 KE= 7.439021029922D+01 Symmetry A2 KE= 3.974650437960D+01 Symmetry B1 KE= 4.104557924327D+01 Symmetry B2 KE= 7.602985078494D+01 1|1|UNPC-CHWS-LAP29|FTS|RHF|3-21G|C6H10|MC608|21-Mar-2011|0||# opt=(qs t2,noeigen) freq hf/3-21g geom=connectivity||Boat TS QST2 2||0,1|C,1.3 919305705,-1.1330640269,-2.1416503715|C,0.5361305075,-1.6408329361,-1. 1835079292|C,0.3804293527,-1.0319322608,0.046637213|C,-0.4914459011,0. 8598766913,-0.443803289|C,-0.5963237442,0.8163845177,-1.820527307|C,0. 5200553167,0.7587449252,-2.6320908735|H,1.4394638147,-1.5953164184,-3. 1098430313|H,-0.2530278947,-2.2918177943,-1.5181985985|H,-1.5299222951 ,0.4788082179,-2.2364673279|H,1.410161527,1.2774995345,-2.3265454373|H ,0.3996364118,0.6609178087,-3.6947586729|H,2.3031580715,-0.6601387338, -1.8242239509|H,-0.3411833658,-1.4172840136,0.7424193773|H,1.229368135 4,-0.5527792262,0.498819407|H,0.3363715909,1.384859042,-0.0035020794|H ,-1.3810107687,0.8389502134,0.1575037357||Version=IA32W-G09RevB.01|Sta te=1-A1|HF=-231.6028019|RMSD=2.151e-009|RMSF=1.195e-004|Dipole=0.05022 69,0.0288214,0.0218846|Quadrupole=1.0302921,-2.9987356,1.9684435,2.319 6584,-0.723667,1.3200621|PG=C02V [SGV(C2H2),X(C4H8)]||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 18:28:29 2011. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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=1,18=20,30=1/3; 99//99; -------------- Boat TS QST2 2 -------------- Redundant internal coordinates taken from checkpoint file: H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Boat_TS_QST2_2.chk Charge = 0 Multiplicity = 1 C,0,1.3919305705,-1.1330640269,-2.1416503715 C,0,0.5361305075,-1.6408329361,-1.1835079292 C,0,0.3804293527,-1.0319322608,0.046637213 C,0,-0.4914459011,0.8598766913,-0.443803289 C,0,-0.5963237442,0.8163845177,-1.820527307 C,0,0.5200553167,0.7587449252,-2.6320908735 H,0,1.4394638147,-1.5953164184,-3.1098430313 H,0,-0.2530278947,-2.2918177943,-1.5181985985 H,0,-1.5299222951,0.4788082179,-2.2364673279 H,0,1.410161527,1.2774995345,-2.3265454373 H,0,0.3996364118,0.6609178087,-3.6947586729 H,0,2.3031580715,-0.6601387338,-1.8242239509 H,0,-0.3411833658,-1.4172840136,0.7424193773 H,0,1.2293681354,-0.5527792262,0.498819407 H,0,0.3363715909,1.384859042,-0.0035020794 H,0,-1.3810107687,0.8389502134,0.1575037357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0746 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0746 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6378 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8304 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7213 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6995 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4418 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4418 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3854 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6378 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8304 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0653 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3822 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7213 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3854 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3822 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0653 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8304 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6378 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7213 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6995 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4418 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4418 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8304 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6378 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7213 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3854 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0653 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3822 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3854 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3822 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0653 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -175.9905 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) -17.3942 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 34.4213 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) -166.9823 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 64.7444 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) 175.9905 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) -34.4213 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) -93.852 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) 17.3942 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) 166.9823 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) -120.1039 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) 124.3669 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) -124.3669 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) 115.5292 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 120.1039 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) -115.5292 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -64.7444 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) 93.852 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) 34.4213 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) -166.9823 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) -175.9905 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) -17.3942 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) -34.4213 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) 175.9905 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) 166.9823 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) 17.3942 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) -64.7444 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) 93.852 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) 120.1039 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) -124.3669 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 124.3669 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) -115.5292 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) -120.1039 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) 115.5292 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 64.7444 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) -93.852 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391931 -1.133064 -2.141650 2 6 0 0.536131 -1.640833 -1.183508 3 6 0 0.380429 -1.031932 0.046637 4 6 0 -0.491446 0.859877 -0.443803 5 6 0 -0.596324 0.816385 -1.820527 6 6 0 0.520055 0.758745 -2.632091 7 1 0 1.439464 -1.595316 -3.109843 8 1 0 -0.253028 -2.291818 -1.518199 9 1 0 -1.529922 0.478808 -2.236467 10 1 0 1.410162 1.277500 -2.326545 11 1 0 0.399636 0.660918 -3.694759 12 1 0 2.303158 -0.660139 -1.824224 13 1 0 -0.341183 -1.417284 0.742419 14 1 0 1.229368 -0.552779 0.498819 15 1 0 0.336372 1.384859 -0.003502 16 1 0 -1.381011 0.838950 0.157504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381398 0.000000 3 C 2.412875 1.381398 0.000000 4 C 3.225152 2.802967 2.140009 0.000000 5 C 2.802967 2.779598 2.802967 1.381398 0.000000 6 C 2.140009 2.802967 3.225152 2.412875 1.381398 7 H 1.073934 2.128109 3.376733 4.106599 3.409262 8 H 2.106488 1.076369 2.106488 3.338315 3.141684 9 H 3.338315 3.141684 3.338315 2.106488 1.076369 10 H 2.417713 3.253787 3.467826 2.708364 2.120062 11 H 2.571996 3.409262 4.106599 3.376733 2.128109 12 H 1.074595 2.120062 2.708364 3.467826 3.253787 13 H 3.376733 2.128109 1.073934 2.571996 3.409262 14 H 2.708364 2.120062 1.074595 2.417713 3.253787 15 H 3.467826 3.253787 2.417713 1.074595 2.120062 16 H 4.106599 3.409262 2.571996 1.073934 2.128109 6 7 8 9 10 6 C 0.000000 7 H 2.571996 0.000000 8 H 3.338315 2.425484 0.000000 9 H 2.106488 3.725860 3.134125 0.000000 10 H 1.074595 2.977832 4.019907 3.047969 0.000000 11 H 1.073934 2.552246 3.725860 2.425484 1.809238 12 H 2.417713 1.809238 3.047969 4.019907 2.191851 13 H 4.106599 4.247626 2.425484 3.725860 4.443829 14 H 3.467826 3.762110 3.047969 4.019907 3.371245 15 H 2.708364 4.443829 4.019907 3.047969 2.561461 16 H 3.376733 4.955430 3.725860 2.425484 3.762110 11 12 13 14 15 11 H 0.000000 12 H 2.977832 0.000000 13 H 4.955430 3.762110 0.000000 14 H 4.443829 2.561461 1.809238 0.000000 15 H 3.762110 3.371245 2.977832 2.191851 0.000000 16 H 4.247626 4.443829 2.552246 2.977832 1.809238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206437 1.070005 0.178274 2 6 0 0.000000 1.389799 -0.413757 3 6 0 1.206437 1.070005 0.178274 4 6 0 1.206437 -1.070005 0.178274 5 6 0 0.000000 -1.389799 -0.413757 6 6 0 -1.206437 -1.070005 0.178274 7 1 0 -2.123813 1.276123 -0.340640 8 1 0 0.000000 1.567062 -1.475429 9 1 0 0.000000 -1.567062 -1.475429 10 1 0 -1.280730 -1.095926 1.249984 11 1 0 -2.123813 -1.276123 -0.340640 12 1 0 -1.280730 1.095926 1.249984 13 1 0 2.123813 1.276123 -0.340640 14 1 0 1.280730 1.095926 1.249984 15 1 0 1.280730 -1.095926 1.249984 16 1 0 2.123813 -1.276123 -0.340640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348894 3.7588035 2.3801728 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8302764225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Boat_TS_QST2_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602801924 A.U. after 1 cycles Convg = 0.2844D-09 -V/T = 2.0017 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=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.61D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-13 3.03D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.84D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.36D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.68D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16957 -11.16901 -11.16867 -11.16839 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09239 -1.03911 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77576 -0.72496 -0.66477 -0.62743 -0.61197 Alpha occ. eigenvalues -- -0.56337 -0.54072 -0.52283 -0.50450 -0.48520 Alpha occ. eigenvalues -- -0.47654 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28733 0.30569 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35695 0.37639 0.38683 Alpha virt. eigenvalues -- 0.38920 0.42532 0.43027 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59317 0.63310 0.84113 0.87184 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98626 1.00495 1.01008 1.07042 Alpha virt. eigenvalues -- 1.08308 1.09473 1.12971 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25776 1.31746 1.32578 1.32646 Alpha virt. eigenvalues -- 1.36827 1.37284 1.37376 1.40827 1.41326 Alpha virt. eigenvalues -- 1.43834 1.46687 1.47375 1.61216 1.78618 Alpha virt. eigenvalues -- 1.84900 1.86653 1.97399 2.11061 2.63500 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342198 0.439140 -0.105744 -0.020016 -0.032985 0.081153 2 C 0.439140 5.282138 0.439140 -0.032985 -0.086012 -0.032985 3 C -0.105744 0.439140 5.342198 0.081153 -0.032985 -0.020016 4 C -0.020016 -0.032985 0.081153 5.342198 0.439140 -0.105744 5 C -0.032985 -0.086012 -0.032985 0.439140 5.282138 0.439140 6 C 0.081153 -0.032985 -0.020016 -0.105744 0.439140 5.342198 7 H 0.392479 -0.044244 0.003245 0.000121 0.000417 -0.009499 8 H -0.043488 0.407749 -0.043488 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043488 0.407749 -0.043488 10 H -0.016297 -0.000074 0.000333 0.000914 -0.054353 0.395188 11 H -0.009499 0.000417 0.000121 0.003245 -0.044244 0.392479 12 H 0.395188 -0.054353 0.000914 0.000333 -0.000074 -0.016297 13 H 0.003245 -0.044244 0.392479 -0.009499 0.000417 0.000121 14 H 0.000914 -0.054353 0.395188 -0.016297 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016297 0.395188 -0.054353 0.000914 16 H 0.000121 0.000417 -0.009499 0.392479 -0.044244 0.003245 7 8 9 10 11 12 1 C 0.392479 -0.043488 0.000474 -0.016297 -0.009499 0.395188 2 C -0.044244 0.407749 -0.000293 -0.000074 0.000417 -0.054353 3 C 0.003245 -0.043488 0.000474 0.000333 0.000121 0.000914 4 C 0.000121 0.000474 -0.043488 0.000914 0.003245 0.000333 5 C 0.000417 -0.000293 0.407749 -0.054353 -0.044244 -0.000074 6 C -0.009499 0.000474 -0.043488 0.395188 0.392479 -0.016297 7 H 0.468243 -0.002368 -0.000007 0.000226 -0.000080 -0.023431 8 H -0.002368 0.469816 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469816 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477503 -0.023431 -0.001579 11 H -0.000080 -0.000007 -0.002368 -0.023431 0.468243 0.000226 12 H -0.023431 0.002375 -0.000006 -0.001579 0.000226 0.477503 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001749 15 H -0.000004 -0.000006 0.002375 0.001749 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000914 0.000333 0.000121 2 C -0.044244 -0.054353 -0.000074 0.000417 3 C 0.392479 0.395188 -0.016297 -0.009499 4 C -0.009499 -0.016297 0.395188 0.392479 5 C 0.000417 -0.000074 -0.054353 -0.044244 6 C 0.000121 0.000333 0.000914 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000070 0.001749 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001749 -0.000070 -0.000004 13 H 0.468243 -0.023431 0.000226 -0.000080 14 H -0.023431 0.477503 -0.001579 0.000226 15 H 0.000226 -0.001579 0.477503 -0.023431 16 H -0.000080 0.000226 -0.023431 0.468243 Mulliken atomic charges: 1 1 C -0.427218 2 C -0.219386 3 C -0.427218 4 C -0.427218 5 C -0.219386 6 C -0.427218 7 H 0.214992 8 H 0.208726 9 H 0.208726 10 H 0.217556 11 H 0.214992 12 H 0.217556 13 H 0.214992 14 H 0.217556 15 H 0.217556 16 H 0.214992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010660 3 C 0.005330 4 C 0.005330 5 C -0.010660 6 C 0.005330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064401 2 C -0.168922 3 C 0.064401 4 C 0.064401 5 C -0.168922 6 C 0.064401 7 H 0.004991 8 H 0.022835 9 H 0.022835 10 H 0.003651 11 H 0.004991 12 H 0.003651 13 H 0.004991 14 H 0.003651 15 H 0.003651 16 H 0.004991 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073043 2 C -0.146087 3 C 0.073043 4 C 0.073043 5 C -0.146087 6 C 0.073043 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1573 Tot= 0.1573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7161 YY= -44.8274 ZZ= -36.1437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1796 YY= -5.9316 ZZ= 2.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4145 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4358 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7841 YYYY= -435.1961 ZZZZ= -89.1496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4839 XXZZ= -68.2352 YYZZ= -76.0059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288302764225D+02 E-N=-9.960050718970D+02 KE= 2.312121447112D+02 Symmetry A1 KE= 7.439021030770D+01 Symmetry A2 KE= 3.974650437417D+01 Symmetry B1 KE= 4.104557924249D+01 Symmetry B2 KE= 7.602985078687D+01 Exact polarizability: 74.234 0.000 63.749 0.000 0.000 50.349 Approx polarizability: 74.160 0.000 59.561 0.000 0.000 47.611 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.4175 -3.9047 -0.0021 -0.0008 -0.0007 10.0128 Low frequencies --- 10.8240 155.9983 382.1731 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 A2 A1 Frequencies -- -839.4175 155.9982 382.1731 Red. masses -- 8.4736 2.2272 5.3998 Frc consts -- 3.5178 0.0319 0.4647 IR Inten -- 1.6094 0.0000 0.0611 Raman Activ -- 26.9835 0.1948 42.1527 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.40 -0.03 0.04 -0.01 0.16 -0.01 0.29 0.00 2 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 3 6 0.06 -0.40 0.03 0.04 0.01 -0.16 0.01 0.29 0.00 4 6 0.06 0.40 0.03 -0.04 0.01 0.16 0.01 -0.29 0.00 5 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 0.00 6 6 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 -0.01 -0.29 0.00 7 1 -0.01 0.02 -0.03 -0.04 0.05 0.33 -0.02 0.28 0.01 8 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.36 0.03 9 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 -0.36 0.03 10 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 -0.02 -0.28 0.01 12 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 0.08 0.00 13 1 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 0.02 0.28 0.01 14 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 0.08 0.00 15 1 0.06 -0.27 0.03 -0.22 0.12 0.17 0.00 -0.08 0.00 16 1 -0.01 0.02 0.03 0.04 -0.05 0.33 0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2027 441.9346 459.4895 Red. masses -- 4.5463 2.1425 2.1565 Frc consts -- 0.4184 0.2465 0.2683 IR Inten -- 0.0000 12.1835 0.0035 Raman Activ -- 21.0848 18.1818 1.8227 Depolar (P) -- 0.7500 0.7500 0.1172 Depolar (U) -- 0.8571 0.8571 0.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 4 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 7 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.13 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 11 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.13 12 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 13 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.13 14 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 15 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 16 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.13 7 8 9 B2 A1 A1 Frequencies -- 460.4710 494.6868 858.9644 Red. masses -- 1.7198 1.8161 1.4352 Frc consts -- 0.2149 0.2618 0.6239 IR Inten -- 2.7928 0.0406 0.1257 Raman Activ -- 0.6283 8.1619 5.1337 Depolar (P) -- 0.7500 0.1998 0.7300 Depolar (U) -- 0.8571 0.3331 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.03 0.09 -0.05 0.02 0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 0.10 -0.08 0.00 0.13 0.00 3 6 0.09 0.01 -0.03 -0.09 -0.05 0.02 -0.03 0.00 0.01 4 6 -0.09 0.01 0.03 -0.09 0.05 0.02 -0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 -0.10 -0.08 0.00 -0.13 0.00 6 6 0.09 0.01 0.03 0.09 0.05 0.02 0.03 0.00 0.01 7 1 0.04 -0.03 -0.28 -0.03 0.01 0.25 0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 0.31 -0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 -0.31 -0.04 0.00 0.23 -0.07 10 1 0.36 0.09 0.05 0.32 0.12 0.04 -0.08 -0.21 0.00 11 1 -0.04 -0.03 0.28 -0.03 -0.01 0.25 0.03 0.38 -0.13 12 1 -0.36 0.09 -0.05 0.32 -0.12 0.04 -0.08 0.21 0.00 13 1 -0.04 -0.03 -0.28 0.03 0.01 0.25 -0.03 -0.38 -0.13 14 1 0.36 0.09 -0.05 -0.32 -0.12 0.04 0.08 0.21 0.00 15 1 -0.36 0.09 0.05 -0.32 0.12 0.04 0.08 -0.21 0.00 16 1 0.04 -0.03 0.28 0.03 -0.01 0.25 -0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 866.1269 872.2621 886.7253 Red. masses -- 1.2584 1.4568 1.0895 Frc consts -- 0.5562 0.6530 0.5047 IR Inten -- 16.4860 71.9542 6.7753 Raman Activ -- 1.1852 6.2552 0.5769 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.03 -0.03 0.02 0.02 0.01 0.04 2 6 -0.07 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 3 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.04 4 6 0.03 -0.04 0.03 0.03 -0.03 -0.02 0.02 0.01 -0.04 5 6 -0.07 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 6 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.04 7 1 -0.06 -0.30 0.04 -0.01 -0.38 -0.04 0.07 -0.36 -0.20 8 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 9 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 10 1 0.11 0.36 -0.03 0.02 0.12 -0.02 -0.18 -0.19 0.02 11 1 -0.06 0.30 0.04 0.01 -0.38 0.04 0.07 0.36 -0.20 12 1 0.11 -0.36 -0.03 -0.02 0.12 0.02 -0.18 0.19 0.02 13 1 -0.06 0.30 -0.04 0.01 -0.38 -0.04 0.07 0.36 0.20 14 1 0.11 0.36 0.03 0.02 0.12 0.02 -0.18 -0.19 -0.02 15 1 0.11 -0.36 0.03 -0.02 0.12 -0.02 -0.18 0.19 -0.02 16 1 -0.06 -0.30 -0.04 -0.01 -0.38 0.04 0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.9777 1085.9855 1106.0353 Red. masses -- 1.2289 1.0425 1.8254 Frc consts -- 0.6982 0.7244 1.3156 IR Inten -- 0.0000 0.0000 2.6482 Raman Activ -- 0.7879 3.8629 7.1168 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.07 -0.01 0.01 -0.02 -0.11 -0.04 -0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 -0.02 3 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 0.11 -0.04 -0.01 4 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 0.11 0.04 -0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 -0.02 6 6 -0.03 0.00 -0.07 0.01 0.01 0.02 -0.11 0.04 -0.01 7 1 0.11 -0.27 -0.19 -0.16 -0.25 0.14 -0.20 0.18 0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.41 -0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 0.41 -0.11 10 1 0.20 0.27 -0.04 -0.26 0.24 0.01 0.07 -0.09 0.01 11 1 -0.11 -0.27 0.19 0.16 -0.25 -0.14 -0.20 -0.18 0.23 12 1 -0.20 0.27 0.04 0.26 0.24 -0.01 0.07 0.09 0.01 13 1 0.11 0.27 0.19 -0.16 0.25 -0.14 0.20 0.18 0.23 14 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 -0.07 0.09 0.01 15 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 -0.07 -0.09 0.01 16 1 -0.11 0.27 -0.19 0.16 0.25 0.14 0.20 -0.18 0.23 16 17 18 B1 B2 A1 Frequencies -- 1120.1181 1131.4427 1160.9692 Red. masses -- 1.0766 1.9145 1.2644 Frc consts -- 0.7958 1.4440 1.0041 IR Inten -- 0.2042 26.2333 0.1529 Raman Activ -- 0.0001 0.1113 19.5427 Depolar (P) -- 0.7500 0.7500 0.3180 Depolar (U) -- 0.8571 0.8571 0.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.14 -0.01 0.01 0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 0.02 3 6 0.02 0.01 -0.03 -0.14 -0.01 0.01 -0.06 -0.03 0.00 4 6 0.02 -0.01 -0.03 0.14 -0.01 -0.01 -0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 0.02 6 6 0.02 0.01 0.03 -0.14 -0.01 -0.01 0.06 0.03 0.00 7 1 0.17 0.19 -0.15 0.32 0.05 -0.27 0.20 0.36 -0.10 8 1 -0.26 0.00 0.00 0.00 0.18 0.07 0.00 -0.13 0.00 9 1 -0.26 0.00 0.00 0.00 0.18 -0.07 0.00 0.13 0.00 10 1 -0.25 0.25 0.01 0.08 0.17 0.01 -0.03 -0.24 -0.01 11 1 0.17 -0.19 -0.15 -0.32 0.05 0.27 0.20 -0.36 -0.10 12 1 -0.25 -0.25 0.01 -0.08 0.17 -0.01 -0.03 0.24 -0.01 13 1 0.17 -0.19 0.15 -0.32 0.05 -0.27 -0.20 0.36 -0.10 14 1 -0.25 0.25 -0.01 0.08 0.17 -0.01 0.03 0.24 -0.01 15 1 -0.25 -0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 -0.01 16 1 0.17 0.19 0.15 0.32 0.05 0.27 -0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6080 1188.9064 1198.6781 Red. masses -- 1.2215 1.2155 1.2360 Frc consts -- 0.9728 1.0123 1.0463 IR Inten -- 31.3961 0.0001 0.0000 Raman Activ -- 2.9654 5.2602 6.8803 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 -0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 -0.01 0.00 0.00 3 6 0.02 0.03 0.03 0.04 -0.02 0.02 -0.01 0.07 0.00 4 6 -0.02 0.03 -0.03 0.04 0.02 0.02 0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 0.01 0.00 0.00 6 6 0.02 0.03 -0.03 -0.04 0.02 0.02 0.01 -0.07 0.00 7 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 -0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 0.02 0.00 0.00 10 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 -0.02 0.36 0.00 11 1 0.07 -0.35 0.02 -0.05 0.03 0.02 -0.05 0.33 -0.04 12 1 -0.02 0.09 0.03 -0.02 0.38 0.03 0.02 0.36 0.00 13 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 0.05 -0.33 -0.04 14 1 0.02 0.09 0.03 0.02 0.38 0.03 0.02 -0.36 0.00 15 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 -0.02 -0.36 0.00 16 1 -0.07 -0.35 0.02 0.05 0.03 0.02 -0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1219.3124 1396.9120 1403.4183 Red. masses -- 1.2691 1.4483 2.0919 Frc consts -- 1.1117 1.6651 2.4276 IR Inten -- 20.5977 3.5431 2.1092 Raman Activ -- 3.2878 7.0461 2.6178 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 4 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 7 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 11 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 12 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 13 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 14 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 15 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 16 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1418.0794 1423.8263 1583.0385 Red. masses -- 1.8739 1.3467 1.3345 Frc consts -- 2.2203 1.6086 1.9703 IR Inten -- 0.1075 0.0000 10.4225 Raman Activ -- 9.8965 8.8693 0.0191 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 4 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 7 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 11 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 12 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 13 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 14 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 15 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 16 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 28 29 30 A2 B2 A1 Frequencies -- 1599.7197 1671.4545 1687.1737 Red. masses -- 1.1981 1.2691 1.2401 Frc consts -- 1.8065 2.0890 2.0798 IR Inten -- 0.0000 0.5763 8.4483 Raman Activ -- 9.3241 3.5366 10.5091 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.06 0.01 -0.04 -0.06 -0.01 0.04 2 6 0.08 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.03 3 6 0.01 0.00 0.03 -0.06 0.01 -0.04 0.06 -0.01 0.04 4 6 -0.01 0.00 -0.03 0.06 0.01 0.04 0.06 0.01 0.04 5 6 -0.08 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.03 6 6 -0.01 0.00 0.03 -0.06 0.01 0.04 -0.06 0.01 0.04 7 1 -0.19 -0.03 0.30 -0.16 -0.03 0.33 0.16 0.01 -0.33 8 1 -0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 9 1 0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 10 1 0.26 0.05 0.04 0.32 0.04 0.06 0.32 0.07 0.06 11 1 0.19 -0.03 -0.30 0.16 -0.03 -0.33 0.16 -0.01 -0.33 12 1 -0.26 0.05 -0.04 -0.32 0.04 -0.06 0.32 -0.07 0.06 13 1 -0.19 0.03 -0.30 0.16 -0.03 0.33 -0.16 0.01 -0.33 14 1 -0.26 -0.05 0.04 0.32 0.04 -0.06 -0.32 -0.07 0.06 15 1 0.26 -0.05 -0.04 -0.32 0.04 0.06 -0.32 0.07 0.06 16 1 0.19 0.03 0.30 -0.16 -0.03 -0.33 -0.16 -0.01 -0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.2583 1747.8436 3300.5924 Red. masses -- 1.5079 2.8561 1.0592 Frc consts -- 2.5292 5.1407 6.7987 IR Inten -- 0.0570 0.0000 0.0000 Raman Activ -- 23.4545 22.2888 25.8357 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 -0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.02 0.02 0.12 -0.02 0.03 -0.03 0.00 -0.02 4 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.02 -0.02 -0.12 0.02 0.03 0.03 0.00 -0.02 7 1 -0.08 0.06 0.27 0.00 0.01 0.20 0.25 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 -0.02 0.00 0.40 11 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 -0.25 -0.05 -0.15 12 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 0.02 0.00 -0.40 13 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 0.25 0.05 -0.15 14 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 0.02 0.00 0.40 15 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 -0.02 0.00 -0.40 16 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 -0.25 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.3500 3307.2410 3307.3127 Red. masses -- 1.0662 1.0810 1.0804 Frc consts -- 6.8463 6.9664 6.9631 IR Inten -- 0.0655 27.9395 31.1953 Raman Activ -- 18.6866 75.3208 4.3072 Depolar (P) -- 0.7500 0.7160 0.7500 Depolar (U) -- 0.8571 0.8345 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 4 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 7 1 0.24 -0.05 0.14 -0.15 0.03 -0.09 0.13 -0.02 0.08 8 1 0.00 0.08 -0.46 0.00 -0.11 0.64 0.00 -0.08 0.49 9 1 0.00 0.08 0.46 0.00 0.11 0.64 0.00 -0.08 -0.49 10 1 -0.01 0.00 0.24 0.00 0.00 0.07 -0.02 0.00 0.32 11 1 -0.24 -0.05 -0.14 -0.15 -0.03 -0.09 -0.13 -0.02 -0.08 12 1 0.01 0.00 -0.24 0.00 0.00 0.07 0.02 0.00 -0.32 13 1 -0.24 -0.05 0.14 0.15 0.03 -0.09 -0.13 -0.02 0.08 14 1 -0.01 0.00 -0.24 0.00 0.00 0.07 -0.02 0.00 -0.32 15 1 0.01 0.00 0.24 0.00 0.00 0.07 0.02 0.00 0.32 16 1 0.24 -0.05 -0.14 0.15 -0.03 -0.09 0.13 -0.02 -0.08 37 38 39 B1 A1 A2 Frequencies -- 3315.5594 3322.7648 3378.5705 Red. masses -- 1.0558 1.0649 1.1147 Frc consts -- 6.8380 6.9273 7.4971 IR Inten -- 30.0414 1.2042 0.0000 Raman Activ -- 0.0983 361.7633 24.5820 Depolar (P) -- 0.7500 0.0807 0.7500 Depolar (U) -- 0.8571 0.1493 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 -0.03 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 3 6 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 4 6 0.03 -0.01 0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 0.04 7 1 -0.28 0.06 -0.17 0.25 -0.05 0.15 0.34 -0.07 0.19 8 1 0.00 0.00 0.00 0.00 -0.04 0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.04 0.23 0.00 0.00 0.00 10 1 -0.02 0.00 0.37 0.02 0.00 -0.36 0.02 0.00 -0.29 11 1 -0.28 -0.06 -0.17 0.25 0.05 0.15 -0.34 -0.07 -0.19 12 1 -0.02 0.00 0.37 0.02 0.00 -0.36 -0.02 0.00 0.29 13 1 -0.28 -0.06 0.17 -0.25 -0.05 0.15 0.34 0.07 -0.19 14 1 -0.02 0.00 -0.37 -0.02 0.00 -0.36 -0.02 0.00 -0.29 15 1 -0.02 0.00 -0.37 -0.02 0.00 -0.36 0.02 0.00 0.29 16 1 -0.28 0.06 0.17 -0.25 0.05 0.15 -0.34 0.07 0.19 40 41 42 B2 B1 A1 Frequencies -- 3382.7063 3395.3302 3402.1436 Red. masses -- 1.1146 1.1139 1.1139 Frc consts -- 7.5144 7.5658 7.5964 IR Inten -- 1.8376 13.3356 39.6498 Raman Activ -- 35.8723 92.2540 100.2094 Depolar (P) -- 0.7500 0.7500 0.5781 Depolar (U) -- 0.8571 0.8571 0.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.00 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 0.04 4 6 0.03 -0.01 -0.04 -0.02 0.01 0.04 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 7 1 -0.33 0.07 -0.19 0.32 -0.07 0.18 -0.31 0.07 -0.17 8 1 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 0.03 0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 0.29 -0.03 0.00 0.33 0.03 0.00 -0.33 11 1 0.33 0.07 0.19 0.32 0.07 0.18 -0.31 -0.07 -0.17 12 1 0.03 0.00 -0.29 -0.03 0.00 0.33 0.03 0.00 -0.33 13 1 0.33 0.07 -0.19 0.32 0.07 -0.18 0.31 0.07 -0.17 14 1 -0.03 0.00 -0.29 -0.03 0.00 -0.33 -0.03 0.00 -0.33 15 1 0.03 0.00 0.29 -0.03 0.00 -0.33 -0.03 0.00 -0.33 16 1 -0.33 0.07 0.19 0.32 -0.07 -0.18 0.31 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 397.96807 480.13716 758.23957 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53489 3.75880 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398729.5 (Joules/Mol) 95.29863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.45 549.86 568.61 635.84 661.10 (Kelvin) 662.51 711.74 1235.86 1246.16 1254.99 1275.80 1412.85 1562.49 1591.34 1611.60 1627.89 1670.37 1672.73 1710.57 1724.63 1754.32 2009.84 2019.20 2040.30 2048.57 2277.64 2301.64 2404.85 2427.46 2427.59 2514.75 4748.81 4749.90 4758.38 4758.48 4770.34 4780.71 4861.00 4866.95 4885.12 4894.92 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157493 Thermal correction to Enthalpy= 0.158438 Thermal correction to Gibbs Free Energy= 0.123681 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445308 Sum of electronic and thermal Enthalpies= -231.444364 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.829 21.548 73.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.051 15.587 8.925 Vibration 1 0.620 1.896 2.598 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.338 0.765 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.129036D-56 -56.889291 -130.992433 Total V=0 0.922590D+13 12.965009 29.853035 Vib (Bot) 0.648016D-69 -69.188414 -159.312212 Vib (Bot) 1 0.129752D+01 0.113115 0.260458 Vib (Bot) 2 0.472379D+00 -0.325710 -0.749974 Vib (Bot) 3 0.452578D+00 -0.344307 -0.792795 Vib (Bot) 4 0.390566D+00 -0.408305 -0.940158 Vib (Bot) 5 0.370324D+00 -0.431418 -0.993378 Vib (Bot) 6 0.369235D+00 -0.432698 -0.996323 Vib (Bot) 7 0.333800D+00 -0.476513 -1.097213 Vib (V=0) 0.463324D+01 0.665885 1.533256 Vib (V=0) 1 0.189053D+01 0.276583 0.636856 Vib (V=0) 2 0.118785D+01 0.074763 0.172147 Vib (V=0) 3 0.117441D+01 0.069819 0.160765 Vib (V=0) 4 0.113446D+01 0.054790 0.126158 Vib (V=0) 5 0.112221D+01 0.050072 0.115296 Vib (V=0) 6 0.112156D+01 0.049822 0.114719 Vib (V=0) 7 0.110118D+01 0.041860 0.096386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681281D+05 4.833326 11.129145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204051 0.000159011 0.000134533 2 6 -0.000097157 -0.000069921 -0.000041678 3 6 0.000240217 0.000155395 0.000056292 4 6 0.000261894 0.000108360 0.000068486 5 6 -0.000107486 -0.000047508 -0.000047488 6 6 0.000225728 0.000111976 0.000146727 7 1 0.000050186 0.000010622 0.000014423 8 1 -0.000006144 -0.000013894 -0.000002198 9 1 -0.000013703 0.000002506 -0.000006450 10 1 -0.000202504 -0.000112063 -0.000147834 11 1 0.000038483 0.000036015 0.000007840 12 1 -0.000188393 -0.000142681 -0.000139897 13 1 0.000043888 0.000011251 0.000028050 14 1 -0.000233567 -0.000138165 -0.000042168 15 1 -0.000247677 -0.000107547 -0.000050106 16 1 0.000032185 0.000036645 0.000021467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261894 RMS 0.000119524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263870 RMS 0.000060427 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03079 0.03120 0.03763 0.03993 Eigenvalues --- 0.04923 0.04995 0.05486 0.05884 0.06445 Eigenvalues --- 0.06455 0.06619 0.06643 0.06914 0.07537 Eigenvalues --- 0.08518 0.08744 0.10159 0.13076 0.13199 Eigenvalues --- 0.14249 0.16305 0.22100 0.38568 0.38611 Eigenvalues --- 0.38963 0.39024 0.39207 0.39568 0.39751 Eigenvalues --- 0.39790 0.39851 0.40135 0.40233 0.48031 Eigenvalues --- 0.48521 0.57790 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R4 R9 1 0.55519 -0.55519 0.14993 -0.14993 -0.14993 R1 D23 D4 D28 D10 1 0.14993 -0.11745 0.11745 -0.11745 0.11745 Angle between quadratic step and forces= 45.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023680 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.18D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R2 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R3 2.03069 -0.00026 0.00000 -0.00066 -0.00066 2.03003 R4 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R5 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R6 4.04403 0.00002 0.00000 -0.00005 -0.00005 4.04398 R7 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R8 2.03069 -0.00026 0.00000 -0.00066 -0.00066 2.03003 R9 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R10 2.03069 -0.00026 0.00000 -0.00066 -0.00066 2.03003 R11 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R12 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R13 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R14 2.03069 -0.00026 0.00000 -0.00066 -0.00066 2.03003 R15 2.02944 -0.00002 0.00000 0.00000 0.00000 2.02944 R16 4.04403 0.00002 0.00000 -0.00005 -0.00005 4.04398 A1 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A2 2.07398 0.00003 0.00000 0.00040 0.00040 2.07439 A3 2.00227 -0.00004 0.00000 -0.00061 -0.00061 2.00165 A4 2.12406 -0.00004 0.00000 -0.00027 -0.00027 2.12379 A5 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A6 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A7 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A8 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A9 2.07398 0.00003 0.00000 0.00040 0.00040 2.07439 A10 1.76392 0.00000 0.00000 0.00014 0.00014 1.76406 A11 1.59492 0.00001 0.00000 0.00020 0.00020 1.59512 A12 2.00227 -0.00004 0.00000 -0.00061 -0.00061 2.00165 A13 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A14 1.59492 0.00001 0.00000 0.00020 0.00020 1.59512 A15 1.76392 0.00000 0.00000 0.00014 0.00014 1.76406 A16 2.07398 0.00003 0.00000 0.00040 0.00040 2.07439 A17 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A18 2.00227 -0.00004 0.00000 -0.00061 -0.00061 2.00165 A19 2.12406 -0.00004 0.00000 -0.00027 -0.00027 2.12379 A20 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A21 2.04975 0.00002 0.00000 0.00015 0.00015 2.04989 A22 2.07398 0.00003 0.00000 0.00040 0.00040 2.07439 A23 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A24 2.00227 -0.00004 0.00000 -0.00061 -0.00061 2.00165 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.76392 0.00000 0.00000 0.00014 0.00014 1.76406 A27 1.59492 0.00001 0.00000 0.00020 0.00020 1.59512 A28 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A29 1.59492 0.00001 0.00000 0.00020 0.00020 1.59512 A30 1.76392 0.00000 0.00000 0.00014 0.00014 1.76406 D1 -3.07161 -0.00002 0.00000 -0.00033 -0.00033 -3.07194 D2 -0.30359 -0.00001 0.00000 -0.00020 -0.00020 -0.30379 D3 0.60077 0.00001 0.00000 0.00023 0.00023 0.60100 D4 -2.91439 0.00002 0.00000 0.00036 0.00036 -2.91404 D5 1.13000 0.00002 0.00000 0.00015 0.00015 1.13015 D6 3.07161 0.00002 0.00000 0.00033 0.00033 3.07194 D7 -0.60077 -0.00001 0.00000 -0.00023 -0.00023 -0.60100 D8 -1.63803 0.00001 0.00000 0.00002 0.00002 -1.63801 D9 0.30359 0.00001 0.00000 0.00020 0.00020 0.30379 D10 2.91439 -0.00002 0.00000 -0.00036 -0.00036 2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09621 -0.00003 0.00000 -0.00048 -0.00048 -2.09669 D13 2.17061 0.00000 0.00000 0.00009 0.00009 2.17070 D14 -2.17061 0.00000 0.00000 -0.00009 -0.00009 -2.17070 D15 2.01636 -0.00004 0.00000 -0.00057 -0.00057 2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09621 0.00003 0.00000 0.00048 0.00048 2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.01636 0.00004 0.00000 0.00057 0.00057 -2.01580 D20 -1.13000 -0.00002 0.00000 -0.00015 -0.00015 -1.13015 D21 1.63803 -0.00001 0.00000 -0.00002 -0.00002 1.63801 D22 0.60077 0.00001 0.00000 0.00023 0.00023 0.60100 D23 -2.91439 0.00002 0.00000 0.00036 0.00036 -2.91404 D24 -3.07161 -0.00002 0.00000 -0.00033 -0.00033 -3.07194 D25 -0.30359 -0.00001 0.00000 -0.00020 -0.00020 -0.30379 D26 -0.60077 -0.00001 0.00000 -0.00023 -0.00023 -0.60100 D27 3.07161 0.00002 0.00000 0.00033 0.00033 3.07194 D28 2.91439 -0.00002 0.00000 -0.00036 -0.00036 2.91404 D29 0.30359 0.00001 0.00000 0.00020 0.00020 0.30379 D30 -1.13000 -0.00002 0.00000 -0.00015 -0.00015 -1.13015 D31 1.63803 -0.00001 0.00000 -0.00002 -0.00002 1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09621 0.00003 0.00000 0.00048 0.00048 2.09669 D34 -2.17061 0.00000 0.00000 -0.00009 -0.00009 -2.17070 D35 2.17061 0.00000 0.00000 0.00009 0.00009 2.17070 D36 -2.01636 0.00004 0.00000 0.00057 0.00057 -2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09621 -0.00003 0.00000 -0.00048 -0.00048 -2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01636 -0.00004 0.00000 -0.00057 -0.00057 2.01580 D41 1.13000 0.00002 0.00000 0.00015 0.00015 1.13015 D42 -1.63803 0.00001 0.00000 0.00002 0.00002 -1.63801 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.670580D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0746 -DE/DX = -0.0003 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0746 -DE/DX = -0.0003 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 -DE/DX = -0.0003 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6378 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8304 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6995 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4418 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4418 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3854 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6378 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8304 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0653 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3822 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7213 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3854 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3822 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0653 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8304 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6378 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7213 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6995 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4418 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4418 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8304 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6378 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7213 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3854 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0653 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3822 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3854 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3822 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0653 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -175.9905 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -17.3942 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 34.4213 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -166.9823 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7444 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 175.9905 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) -34.4213 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) -93.852 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) 17.3942 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 166.9823 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -120.1039 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 124.3669 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -124.3669 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 115.5292 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 120.1039 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -115.5292 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7444 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) 93.852 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) 34.4213 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -166.9823 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -175.9905 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) -17.3942 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -34.4213 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 175.9905 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 166.9823 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 17.3942 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7444 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) 93.852 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 120.1039 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -124.3669 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 124.3669 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -115.5292 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -120.1039 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 115.5292 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7444 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) -93.852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP29|Freq|RHF|3-21G|C6H10|MC608|21-Mar-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boat TS QST2 2 ||0,1|C,1.3919305705,-1.1330640269,-2.1416503715|C,0.5361305075,-1.640 8329361,-1.1835079292|C,0.3804293527,-1.0319322608,0.046637213|C,-0.49 14459011,0.8598766913,-0.443803289|C,-0.5963237442,0.8163845177,-1.820 527307|C,0.5200553167,0.7587449252,-2.6320908735|H,1.4394638147,-1.595 3164184,-3.1098430313|H,-0.2530278947,-2.2918177943,-1.5181985985|H,-1 .5299222951,0.4788082179,-2.2364673279|H,1.410161527,1.2774995345,-2.3 265454373|H,0.3996364118,0.6609178087,-3.6947586729|H,2.3031580715,-0. 6601387338,-1.8242239509|H,-0.3411833658,-1.4172840136,0.7424193773|H, 1.2293681354,-0.5527792262,0.498819407|H,0.3363715909,1.384859042,-0.0 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,0.00004749,-0.00022573,-0.00011198,-0.00014673,-0.00005019,-0.0000106 2,-0.00001442,0.00000614,0.00001389,0.00000220,0.00001370,-0.00000251, 0.00000645,0.00020250,0.00011206,0.00014783,-0.00003848,-0.00003601,-0 .00000784,0.00018839,0.00014268,0.00013990,-0.00004389,-0.00001125,-0. 00002805,0.00023357,0.00013816,0.00004217,0.00024768,0.00010755,0.0000 5011,-0.00003218,-0.00003664,-0.00002147|||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 18:28:47 2011.