Entering Link 1 = C:\G09W\l1.exe PID= 4892. 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 15-Feb-2011 ****************************************** %chk=F:\ines\computational labs\module 3\cope rearangement\reactants and product s\chairboatts\boatts\boattsoptqst2modifiedanglenumbers3.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30221 1.99725 -1.86422 C -0.36868 1.08801 -1.58171 C -0.52603 -0.044 -0.60358 C 0.5922 0.31473 0.40486 C 1.12696 1.56781 -0.23291 C 1.12927 2.77726 0.32853 H -1.12619 2.7981 -2.5776 H 0.602 1.15458 -2.07718 H 1.52858 1.45182 -1.24157 H 0.73807 2.94246 1.33078 H 1.5249 3.64856 -0.18679 H -2.28379 1.97305 -1.39439 H -0.35489 -1.03017 -1.05922 H -1.52218 -0.07858 -0.14312 H 0.21393 0.47836 1.42254 H 1.34379 -0.48524 0.47268 ------------------------ boattsoptiniqst2modangle ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51235 0.03962 0.59126 C 0.3549 -1.0923 1.56947 C 1.28836 -2.00158 1.85207 C -1.14312 -2.7816 -0.34068 C -1.14074 -1.5721 0.22067 C -0.60588 -0.3191 -0.41718 H 0.34127 1.02584 1.04682 H -0.6158 -1.15877 2.06493 H -1.54238 -1.45601 1.22932 H -0.2276 -0.48284 -1.43483 H -1.35741 0.48091 -0.48508 H 1.50851 0.0741 0.13082 H 1.11227 -2.80236 2.56551 H 2.26995 -1.97748 1.38226 H -0.75191 -2.94689 -1.3429 H -1.53882 -3.65283 0.1747 Iteration 1 RMS(Cart)= 0.09371487 RMS(Int)= 0.24317477 Iteration 2 RMS(Cart)= 0.05384121 RMS(Int)= 0.18032763 Iteration 3 RMS(Cart)= 0.05562042 RMS(Int)= 0.12718026 Iteration 4 RMS(Cart)= 0.06152930 RMS(Int)= 0.08250415 Iteration 5 RMS(Cart)= 0.05333976 RMS(Int)= 0.04505187 Iteration 6 RMS(Cart)= 0.04588525 RMS(Int)= 0.01945091 Iteration 7 RMS(Cart)= 0.01020219 RMS(Int)= 0.01791241 Iteration 8 RMS(Cart)= 0.00007672 RMS(Int)= 0.01791231 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.01791231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3334 1.5043 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5043 1.3334 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4569 1.5479 3.3658 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5043 1.3334 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3334 1.5043 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4569 3.3658 1.5479 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8784 121.8794 112.9003 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3295 121.6497 113.0346 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0725 116.4704 106.6604 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2381 125.2861 125.2861 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3789 118.9922 115.7172 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3789 115.7172 118.9922 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6618 100.0 60.9376 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8784 112.9003 121.8794 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3295 113.0346 121.6497 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7832 111.4267 98.0395 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0926 112.9232 112.049 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0725 106.6604 116.4704 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6618 100.0 60.9376 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0926 112.9232 112.049 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7832 111.4267 98.0395 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3295 113.0346 121.6497 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8784 112.9003 121.8794 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0725 106.6604 116.4704 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2381 125.2861 125.2861 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3789 115.7172 118.9922 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3789 118.9922 115.7172 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3295 121.6497 113.0346 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8784 121.8794 112.9003 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0725 116.4704 106.6604 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.6618 60.9376 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7832 98.0395 111.4267 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0926 112.049 112.9232 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6618 60.9376 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0926 112.049 112.9232 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7832 98.0395 111.4267 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.9444 179.5762 -122.8471 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.8247 0.3864 57.9394 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.6584 -0.699 -1.6621 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.1107 -179.8889 179.1244 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.5115 -118.6522 -98.6214 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.9444 122.8471 -179.5762 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.6584 1.6621 0.699 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.7194 60.5613 80.5685 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.8247 -57.9394 -0.3864 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.1107 -179.1244 179.8888 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9693 120.395 114.9985 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6824 -119.5818 -122.1211 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6824 119.5818 122.1211 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3483 -120.0232 -122.8804 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9693 -120.395 -114.9985 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3483 120.0232 122.8804 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.5115 118.6522 98.6214 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.7194 -60.5613 -80.5685 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6584 -1.6621 -0.699 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.1107 179.1244 -179.8889 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.9444 -122.8471 179.5762 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.8247 57.9394 0.3864 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6584 0.699 1.6621 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.9444 -179.5762 122.8471 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.1107 179.8889 -179.1244 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.8247 -0.3864 -57.9394 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.5115 98.6214 118.6522 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.7194 -80.5685 -60.5613 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9693 -114.9985 -120.395 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6824 122.1211 119.5818 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6824 -122.1211 -119.5818 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3483 122.8804 120.0232 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9693 114.9985 120.395 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3483 -122.8804 -120.0232 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.5115 -98.6214 -118.6522 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.7194 80.5685 60.5613 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 -1.038274 2.237397 -1.544716 2 6 0 -0.341486 1.001581 -1.524365 3 6 0 -0.814746 -0.195326 -0.927202 4 6 0 0.960110 0.374044 0.673393 5 6 0 1.100737 1.464243 -0.223744 6 6 0 0.736583 2.806767 0.055879 7 1 0 -0.892080 2.950602 -2.360354 8 1 0 0.642981 0.972402 -1.995677 9 1 0 1.511074 1.250884 -1.212816 10 1 0 0.336128 3.058826 1.041402 11 1 0 1.259116 3.640701 -0.420370 12 1 0 -2.032790 2.298883 -1.094928 13 1 0 -0.513230 -1.172552 -1.313746 14 1 0 -1.802636 -0.205969 -0.459105 15 1 0 0.566283 0.553974 1.677225 16 1 0 1.637966 -0.482454 0.626238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418861 0.000000 3 C 2.519807 1.418861 0.000000 4 C 3.519323 2.630228 2.456868 0.000000 5 C 2.630228 1.996417 2.630228 1.418861 0.000000 6 C 2.456868 2.630228 3.519323 2.519807 1.418861 7 H 1.093298 2.191053 3.457856 4.390089 3.278061 8 H 2.151789 1.091861 2.151789 2.753641 1.895044 9 H 2.753641 1.895044 2.753641 2.151789 1.091861 10 H 3.041666 3.357764 3.973590 2.780799 2.174378 11 H 2.917433 3.278061 4.390089 3.457856 2.191053 12 H 1.093231 2.174378 2.780799 3.973590 3.357764 13 H 3.457856 2.191053 1.093298 2.917433 3.278061 14 H 2.780799 2.174378 1.093231 3.041666 3.357764 15 H 3.973590 3.357764 3.041666 1.093231 2.174378 16 H 4.390089 3.278061 2.917433 1.093298 2.191053 6 7 8 9 10 6 C 0.000000 7 H 2.917433 0.000000 8 H 2.753641 2.530352 0.000000 9 H 2.151789 3.159277 1.201669 0.000000 10 H 1.093231 3.618307 3.697455 3.119399 0.000000 11 H 1.093298 2.977821 3.159277 2.530352 1.824078 12 H 3.041666 1.824078 3.119399 3.697455 3.279206 13 H 4.390089 4.270751 2.530352 3.159277 4.916573 14 H 3.973590 3.795762 3.119399 3.697455 4.181474 15 H 2.780799 4.916573 3.697455 3.119399 2.594519 16 H 3.457856 5.206413 3.159277 2.530352 3.795762 11 12 13 14 15 11 H 0.000000 12 H 3.618307 0.000000 13 H 5.206413 3.795762 0.000000 14 H 4.916573 2.594519 1.824078 0.000000 15 H 3.795762 4.181474 3.618307 3.279206 0.000000 16 H 4.270751 4.916573 2.977821 3.618307 1.824078 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 -1.259904 -1.228434 0.194267 2 6 0 0.000000 -0.998208 -0.416311 3 6 0 1.259904 -1.228434 0.194267 4 6 0 1.259904 1.228434 0.194267 5 6 0 0.000000 0.998208 -0.416311 6 6 0 -1.259904 1.228434 0.194267 7 1 0 -2.135376 -1.488910 -0.406566 8 1 0 0.000000 -0.600834 -1.433294 9 1 0 0.000000 0.600834 -1.433294 10 1 0 -1.297259 1.639603 1.206541 11 1 0 -2.135376 1.488910 -0.406566 12 1 0 -1.297259 -1.639603 1.206541 13 1 0 2.135376 -1.488910 -0.406566 14 1 0 1.297259 -1.639603 1.206541 15 1 0 1.297259 1.639603 1.206541 16 1 0 2.135376 1.488910 -0.406566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2826976 3.7857314 2.3160245 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 226.4626675354 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 (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (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) = -231.414318731 A.U. after 11 cycles Convg = 0.4733D-08 -V/T = 2.0026 ********************************************************************** 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) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17906 -11.17804 -11.17690 -11.17652 -11.17602 Alpha occ. eigenvalues -- -11.17575 -1.10862 -1.01522 -0.92279 -0.87828 Alpha occ. eigenvalues -- -0.82555 -0.70968 -0.66425 -0.60743 -0.60206 Alpha occ. eigenvalues -- -0.56708 -0.54008 -0.53475 -0.51170 -0.48756 Alpha occ. eigenvalues -- -0.44044 -0.26317 -0.25384 Alpha virt. eigenvalues -- 0.09372 0.11091 0.23667 0.29293 0.30364 Alpha virt. eigenvalues -- 0.31651 0.34691 0.34783 0.35827 0.35950 Alpha virt. eigenvalues -- 0.36744 0.39196 0.49059 0.50461 0.54141 Alpha virt. eigenvalues -- 0.58133 0.62194 0.83047 0.86462 0.94827 Alpha virt. eigenvalues -- 0.97373 0.97819 1.02944 1.04015 1.04047 Alpha virt. eigenvalues -- 1.04538 1.04734 1.10758 1.14783 1.21594 Alpha virt. eigenvalues -- 1.24731 1.24812 1.25171 1.30207 1.30912 Alpha virt. eigenvalues -- 1.34838 1.34971 1.35656 1.35681 1.36930 Alpha virt. eigenvalues -- 1.43298 1.45634 1.59649 1.61475 1.76018 Alpha virt. eigenvalues -- 1.76558 1.76774 2.05923 2.11091 2.31673 Alpha virt. eigenvalues -- 2.94916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257641 0.466036 -0.071090 -0.003828 -0.054536 0.034724 2 C 0.466036 5.856008 0.466036 -0.054536 -0.509721 -0.054536 3 C -0.071090 0.466036 5.257641 0.034724 -0.054536 -0.003828 4 C -0.003828 -0.054536 0.034724 5.257641 0.466036 -0.071090 5 C -0.054536 -0.509721 -0.054536 0.466036 5.856008 0.466036 6 C 0.034724 -0.054536 -0.003828 -0.071090 0.466036 5.257641 7 H 0.389069 -0.047366 0.001845 -0.000017 0.000637 -0.001270 8 H -0.045253 0.424540 -0.045253 0.002291 -0.054141 0.002291 9 H 0.002291 -0.054141 0.002291 -0.045253 0.424540 -0.045253 10 H -0.000564 0.001054 0.000114 0.000241 -0.052131 0.392773 11 H -0.001270 0.000637 -0.000017 0.001845 -0.047366 0.389069 12 H 0.392773 -0.052131 0.000241 0.000114 0.001054 -0.000564 13 H 0.001845 -0.047366 0.389069 -0.001270 0.000637 -0.000017 14 H 0.000241 -0.052131 0.392773 -0.000564 0.001054 0.000114 15 H 0.000114 0.001054 -0.000564 0.392773 -0.052131 0.000241 16 H -0.000017 0.000637 -0.001270 0.389069 -0.047366 0.001845 7 8 9 10 11 12 1 C 0.389069 -0.045253 0.002291 -0.000564 -0.001270 0.392773 2 C -0.047366 0.424540 -0.054141 0.001054 0.000637 -0.052131 3 C 0.001845 -0.045253 0.002291 0.000114 -0.000017 0.000241 4 C -0.000017 0.002291 -0.045253 0.000241 0.001845 0.000114 5 C 0.000637 -0.054141 0.424540 -0.052131 -0.047366 0.001054 6 C -0.001270 0.002291 -0.045253 0.392773 0.389069 -0.000564 7 H 0.470723 -0.001334 0.000147 0.000008 -0.000104 -0.026050 8 H -0.001334 0.505569 -0.031125 -0.000107 0.000147 0.002072 9 H 0.000147 -0.031125 0.505569 0.002072 -0.001334 -0.000107 10 H 0.000008 -0.000107 0.002072 0.474452 -0.026050 -0.000151 11 H -0.000104 0.000147 -0.001334 -0.026050 0.470723 0.000008 12 H -0.026050 0.002072 -0.000107 -0.000151 0.000008 0.474452 13 H -0.000048 -0.001334 0.000147 0.000001 0.000000 0.000009 14 H 0.000009 0.002072 -0.000107 -0.000015 0.000001 0.001595 15 H 0.000001 -0.000107 0.002072 0.001595 0.000009 -0.000015 16 H 0.000000 0.000147 -0.001334 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001845 0.000241 0.000114 -0.000017 2 C -0.047366 -0.052131 0.001054 0.000637 3 C 0.389069 0.392773 -0.000564 -0.001270 4 C -0.001270 -0.000564 0.392773 0.389069 5 C 0.000637 0.001054 -0.052131 -0.047366 6 C -0.000017 0.000114 0.000241 0.001845 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001334 0.002072 -0.000107 0.000147 9 H 0.000147 -0.000107 0.002072 -0.001334 10 H 0.000001 -0.000015 0.001595 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001595 -0.000015 0.000001 13 H 0.470723 -0.026050 0.000008 -0.000104 14 H -0.026050 0.474452 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474452 -0.026050 16 H -0.000104 0.000008 -0.026050 0.470723 Mulliken atomic charges: 1 1 C -0.368176 2 C -0.344074 3 C -0.368176 4 C -0.368176 5 C -0.344074 6 C -0.368176 7 H 0.213750 8 H 0.239526 9 H 0.239526 10 H 0.206699 11 H 0.213750 12 H 0.206699 13 H 0.213750 14 H 0.206699 15 H 0.206699 16 H 0.213750 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052274 2 C -0.104548 3 C 0.052274 4 C 0.052274 5 C -0.104548 6 C 0.052274 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.2307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0326 YY= -42.7905 ZZ= -36.9870 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9041 YY= -3.8538 ZZ= 1.9497 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2388 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4658 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7529 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5527 YYYY= -427.8724 ZZZZ= -91.5110 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0308 XXZZ= -72.5070 YYZZ= -77.0351 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264626675354D+02 E-N=-9.905839046643D+02 KE= 2.308194867005D+02 Symmetry A1 KE= 7.409946883202D+01 Symmetry A2 KE= 3.948584272507D+01 Symmetry B1 KE= 4.080025107610D+01 Symmetry B2 KE= 7.643392406727D+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 0.004326192 -0.041453448 -0.006236896 2 6 -0.133360633 -0.035759248 -0.092601294 3 6 -0.002571064 0.033611734 -0.025291188 4 6 0.012663914 0.038499079 -0.011552030 5 6 0.104968724 0.040696250 0.122328100 6 6 0.019561170 -0.036566103 0.007502261 7 1 0.012201412 -0.005044460 0.017232641 8 1 -0.067228328 -0.015930435 -0.038423366 9 1 0.044441094 0.019892853 0.062281983 10 1 -0.001099867 -0.007243080 -0.013321629 11 1 -0.015065111 -0.013791496 -0.007356765 12 1 0.015012462 -0.002074283 0.001208738 13 1 0.010396098 0.014603380 0.012245300 14 1 0.014368345 0.004935855 -0.000570692 15 1 -0.001743983 -0.000232942 -0.015101058 16 1 -0.016870425 0.005856343 -0.012344106 ------------------------------------------------------------------- Cartesian Forces: Max 0.133360633 RMS 0.040231318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101643340 RMS 0.036897243 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 --- 0.00732 0.01778 0.01839 0.01840 0.03198 Eigenvalues --- 0.03254 0.03707 0.03850 0.04981 0.04981 Eigenvalues --- 0.05021 0.05058 0.05108 0.06021 0.07402 Eigenvalues --- 0.07566 0.07666 0.08143 0.08362 0.08825 Eigenvalues --- 0.08826 0.10053 0.10185 0.12554 0.15994 Eigenvalues --- 0.15999 0.17459 0.21946 0.34432 0.34434 Eigenvalues --- 0.34434 0.34434 0.34441 0.34442 0.34442 Eigenvalues --- 0.34442 0.34598 0.34598 0.38205 0.40615 Eigenvalues --- 0.41931 0.426321000.000001000.000001000.00000 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 0.22598 0.22598 0.22148 0.22148 0.22148 D36 D16 D37 D17 D38 1 0.22148 0.21698 0.21698 0.19867 0.19867 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05453 0.05453 0.00000 0.05058 2 R2 0.00409 0.00409 0.00000 0.01778 3 R3 0.00300 0.00300 -0.03487 0.01839 4 R4 -0.05453 -0.05453 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07049 0.03198 6 R6 0.57849 0.57849 0.00000 0.03254 7 R7 -0.00409 -0.00409 0.00000 0.03707 8 R8 -0.00300 -0.00300 0.07187 0.03850 9 R9 -0.05453 -0.05453 0.00000 0.04981 10 R10 -0.00300 -0.00300 0.00828 0.04981 11 R11 -0.00409 -0.00409 0.00000 0.05021 12 R12 0.05453 0.05453 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05108 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00409 0.00409 0.00000 0.07402 16 R16 -0.57849 -0.57849 0.00425 0.07566 17 A1 -0.02574 -0.02574 0.00000 0.07666 18 A2 -0.02435 -0.02435 0.00000 0.08143 19 A3 -0.02781 -0.02781 -0.00669 0.08362 20 A4 0.00000 0.00000 0.00000 0.08825 21 A5 -0.00956 -0.00956 0.00000 0.08826 22 A6 0.00956 0.00956 0.00000 0.10053 23 A7 -0.11267 -0.11267 -0.08509 0.10185 24 A8 0.02574 0.02574 0.00000 0.12554 25 A9 0.02435 0.02435 0.00000 0.15994 26 A10 -0.03996 -0.03996 0.00000 0.15999 27 A11 0.00026 0.00026 0.00000 0.17459 28 A12 0.02781 0.02781 0.06594 0.21946 29 A13 -0.11267 -0.11267 0.00000 0.34432 30 A14 0.00026 0.00026 -0.00339 0.34434 31 A15 -0.03996 -0.03996 -0.01270 0.34434 32 A16 0.02435 0.02435 -0.00616 0.34434 33 A17 0.02574 0.02574 0.00000 0.34441 34 A18 0.02781 0.02781 -0.01315 0.34442 35 A19 0.00000 0.00000 -0.00122 0.34442 36 A20 0.00956 0.00956 -0.00134 0.34442 37 A21 -0.00956 -0.00956 -0.03026 0.34598 38 A22 -0.02435 -0.02435 -0.00591 0.34598 39 A23 -0.02574 -0.02574 0.00000 0.38205 40 A24 -0.02781 -0.02781 0.00000 0.40615 41 A25 0.11267 0.11267 0.00000 0.41931 42 A26 0.03996 0.03996 -0.07446 0.42632 43 A27 -0.00026 -0.00026 0.000001000.00000 44 A28 0.11267 0.11267 0.000001000.00000 45 A29 -0.00026 -0.00026 0.000001000.00000 46 A30 0.03996 0.03996 0.000001000.00000 47 D1 0.16847 0.16847 0.000001000.00000 48 D2 0.16841 0.16841 0.000001000.00000 49 D3 -0.00424 -0.00424 0.000001000.00000 50 D4 -0.00431 -0.00431 0.000001000.00000 51 D5 0.05534 0.05534 0.000001000.00000 52 D6 0.16847 0.16847 0.000001000.00000 53 D7 -0.00424 -0.00424 0.000001000.00000 54 D8 0.05527 0.05527 0.000001000.00000 55 D9 0.16841 0.16841 0.000001000.00000 56 D10 -0.00431 -0.00431 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01564 -0.01564 0.000001000.00000 59 D13 -0.00725 -0.00725 0.000001000.00000 60 D14 0.00725 0.00725 0.000001000.00000 61 D15 -0.00839 -0.00839 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01564 0.01564 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00839 0.00839 0.000001000.00000 66 D20 -0.05534 -0.05534 0.000001000.00000 67 D21 -0.05527 -0.05527 0.000001000.00000 68 D22 0.00424 0.00424 0.000001000.00000 69 D23 0.00431 0.00431 0.000001000.00000 70 D24 -0.16847 -0.16847 0.000001000.00000 71 D25 -0.16841 -0.16841 0.000001000.00000 72 D26 0.00424 0.00424 0.000001000.00000 73 D27 -0.16847 -0.16847 0.000001000.00000 74 D28 0.00431 0.00431 0.000001000.00000 75 D29 -0.16841 -0.16841 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05527 0.05527 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01564 -0.01564 0.000001000.00000 80 D34 -0.00725 -0.00725 0.000001000.00000 81 D35 0.00725 0.00725 0.000001000.00000 82 D36 -0.00839 -0.00839 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01564 0.01564 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00839 0.00839 0.000001000.00000 87 D41 -0.05534 -0.05534 0.000001000.00000 88 D42 -0.05527 -0.05527 0.000001000.00000 RFO step: Lambda0=5.058013410D-02 Lambda=-1.27945765D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.07366320 RMS(Int)= 0.00248375 Iteration 2 RMS(Cart)= 0.00320752 RMS(Int)= 0.00052539 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00052534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052534 ClnCor: largest displacement from symmetrization is 1.92D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68126 -0.07446 0.00000 -0.03664 -0.03500 2.64626 R2 2.06603 -0.01452 0.00000 -0.00811 -0.00811 2.05792 R3 2.06591 -0.01328 0.00000 -0.00739 -0.00739 2.05851 R4 2.68126 -0.07446 0.00000 -0.03313 -0.03500 2.64626 R5 2.06332 -0.04360 0.00000 -0.02389 -0.02389 2.03943 R6 4.64281 0.10164 0.00000 0.13992 0.17722 4.82003 R7 2.06603 -0.01452 0.00000 -0.00785 -0.00811 2.05792 R8 2.06591 -0.01328 0.00000 -0.00720 -0.00739 2.05851 R9 2.68126 -0.07446 0.00000 -0.03313 -0.03500 2.64626 R10 2.06591 -0.01328 0.00000 -0.00720 -0.00739 2.05851 R11 2.06603 -0.01452 0.00000 -0.00785 -0.00811 2.05792 R12 2.68126 -0.07446 0.00000 -0.03664 -0.03500 2.64626 R13 2.06332 -0.04360 0.00000 -0.02389 -0.02389 2.03943 R14 2.06591 -0.01328 0.00000 -0.00739 -0.00739 2.05851 R15 2.06603 -0.01452 0.00000 -0.00811 -0.00811 2.05792 R16 4.64281 0.10164 0.00000 0.17718 0.17722 4.82003 A1 2.10973 -0.00615 0.00000 -0.00549 -0.00587 2.10386 A2 2.08269 -0.00973 0.00000 -0.00833 -0.00751 2.07519 A3 1.97349 0.01243 0.00000 0.01018 0.00988 1.98336 A4 2.18582 0.06071 0.00000 0.03839 0.03738 2.22319 A5 2.04865 -0.03049 0.00000 -0.01907 -0.01894 2.02971 A6 2.04865 -0.03049 0.00000 -0.01968 -0.01894 2.02971 A7 1.40781 0.04618 0.00000 0.05794 0.04973 1.45755 A8 2.10973 -0.00615 0.00000 -0.00715 -0.00587 2.10386 A9 2.08269 -0.00973 0.00000 -0.00990 -0.00751 2.07519 A10 1.81136 0.01339 0.00000 0.01567 0.01363 1.82499 A11 1.95638 -0.05541 0.00000 -0.05858 -0.05842 1.89796 A12 1.97349 0.01243 0.00000 0.00839 0.00988 1.98336 A13 1.40781 0.04618 0.00000 0.05794 0.04973 1.45755 A14 1.95638 -0.05541 0.00000 -0.05858 -0.05842 1.89796 A15 1.81136 0.01339 0.00000 0.01567 0.01363 1.82499 A16 2.08269 -0.00973 0.00000 -0.00990 -0.00751 2.07519 A17 2.10973 -0.00615 0.00000 -0.00715 -0.00587 2.10386 A18 1.97349 0.01243 0.00000 0.00839 0.00988 1.98336 A19 2.18582 0.06071 0.00000 0.03839 0.03738 2.22319 A20 2.04865 -0.03049 0.00000 -0.01968 -0.01894 2.02971 A21 2.04865 -0.03049 0.00000 -0.01907 -0.01894 2.02971 A22 2.08269 -0.00973 0.00000 -0.00833 -0.00751 2.07519 A23 2.10973 -0.00615 0.00000 -0.00549 -0.00587 2.10386 A24 1.97349 0.01243 0.00000 0.01018 0.00988 1.98336 A25 1.40781 0.04618 0.00000 0.05069 0.04973 1.45755 A26 1.81136 0.01339 0.00000 0.01310 0.01363 1.82499 A27 1.95638 -0.05541 0.00000 -0.05856 -0.05842 1.89796 A28 1.40781 0.04618 0.00000 0.05069 0.04973 1.45755 A29 1.95638 -0.05541 0.00000 -0.05856 -0.05842 1.89796 A30 1.81136 0.01339 0.00000 0.01310 0.01363 1.82499 D1 -2.63448 -0.02904 0.00000 -0.05476 -0.04627 -2.68075 D2 0.52054 -0.00478 0.00000 -0.02164 -0.02171 0.49883 D3 -0.02894 -0.03264 0.00000 -0.05945 -0.05063 -0.07958 D4 3.12607 -0.00838 0.00000 -0.02632 -0.02607 3.10000 D5 -1.89388 0.07167 0.00000 0.09606 0.09099 -1.80289 D6 2.63448 0.02904 0.00000 0.04391 0.04627 2.68075 D7 0.02894 0.03264 0.00000 0.05972 0.05063 0.07958 D8 1.23429 0.04742 0.00000 0.06294 0.06643 1.30071 D9 -0.52054 0.00478 0.00000 0.01079 0.02171 -0.49883 D10 -3.12607 0.00838 0.00000 0.02660 0.02607 -3.10000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05895 0.00506 0.00000 0.00916 0.00685 2.06580 D13 -2.08885 -0.00171 0.00000 -0.00279 -0.00425 -2.09310 D14 2.08885 0.00171 0.00000 0.00279 0.00425 2.09310 D15 -2.13538 0.00677 0.00000 0.01195 0.01110 -2.12428 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05895 -0.00506 0.00000 -0.00916 -0.00685 -2.06580 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13538 -0.00677 0.00000 -0.01195 -0.01110 2.12428 D20 1.89388 -0.07167 0.00000 -0.09606 -0.09099 1.80289 D21 -1.23429 -0.04742 0.00000 -0.06294 -0.06643 -1.30071 D22 -0.02894 -0.03264 0.00000 -0.05972 -0.05063 -0.07958 D23 3.12607 -0.00838 0.00000 -0.02660 -0.02607 3.10000 D24 -2.63448 -0.02904 0.00000 -0.04391 -0.04627 -2.68075 D25 0.52054 -0.00478 0.00000 -0.01079 -0.02171 0.49883 D26 0.02894 0.03264 0.00000 0.05945 0.05063 0.07958 D27 2.63448 0.02904 0.00000 0.05476 0.04627 2.68075 D28 -3.12607 0.00838 0.00000 0.02632 0.02607 -3.10000 D29 -0.52054 0.00478 0.00000 0.02164 0.02171 -0.49883 D30 1.89388 -0.07167 0.00000 -0.09962 -0.09099 1.80289 D31 -1.23429 -0.04742 0.00000 -0.06650 -0.06643 -1.30071 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05895 -0.00506 0.00000 -0.00816 -0.00685 -2.06580 D34 2.08885 0.00171 0.00000 0.00326 0.00425 2.09310 D35 -2.08885 -0.00171 0.00000 -0.00326 -0.00425 -2.09310 D36 2.13538 -0.00677 0.00000 -0.01141 -0.01110 2.12428 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05895 0.00506 0.00000 0.00816 0.00685 2.06580 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13538 0.00677 0.00000 0.01141 0.01110 -2.12428 D41 -1.89388 0.07167 0.00000 0.09962 0.09099 -1.80289 D42 1.23429 0.04742 0.00000 0.06650 0.06643 1.30071 Item Value Threshold Converged? Maximum Force 0.101643 0.000450 NO RMS Force 0.036897 0.000300 NO Maximum Displacement 0.297058 0.001800 NO RMS Displacement 0.075115 0.001200 NO Predicted change in Energy=-1.263366D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067391 2.221308 -1.578680 2 6 0 -0.430156 0.974520 -1.598878 3 6 0 -0.844684 -0.202481 -0.963433 4 6 0 0.997919 0.388621 0.698257 5 6 0 1.183812 1.492277 -0.143375 6 6 0 0.775213 2.812411 0.083011 7 1 0 -0.932645 2.925025 -2.398776 8 1 0 0.502954 0.923235 -2.138685 9 1 0 1.668270 1.297065 -1.087783 10 1 0 0.317085 3.065196 1.038433 11 1 0 1.305620 3.643055 -0.380272 12 1 0 -2.031295 2.311841 -1.079375 13 1 0 -0.555867 -1.175579 -1.357893 14 1 0 -1.799621 -0.209552 -0.439353 15 1 0 0.548759 0.543803 1.678455 16 1 0 1.682398 -0.457549 0.660611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400342 0.000000 3 C 2.510554 1.400342 0.000000 4 C 3.578923 2.767580 2.550648 0.000000 5 C 2.767580 2.234156 2.767580 1.400342 0.000000 6 C 2.550648 2.767580 3.578923 2.510554 1.400342 7 H 1.089005 2.167211 3.442273 4.444326 3.408664 8 H 2.112956 1.079220 2.112956 2.929000 2.183722 9 H 2.929000 2.183722 2.929000 2.112956 1.079220 10 H 3.078668 3.447419 4.004359 2.782680 2.149874 11 H 3.014751 3.408664 4.444326 3.442273 2.167211 12 H 1.089318 2.149874 2.782680 4.004359 3.447419 13 H 3.442273 2.167211 1.089005 3.014751 3.408664 14 H 2.782680 2.149874 1.089318 3.078668 3.447419 15 H 4.004359 3.447419 3.078668 1.089318 2.149874 16 H 4.444326 3.408664 3.014751 1.089005 2.167211 6 7 8 9 10 6 C 0.000000 7 H 3.014751 0.000000 8 H 2.929000 2.477045 0.000000 9 H 2.112956 3.336722 1.613105 0.000000 10 H 1.089318 3.660038 3.836225 3.077789 0.000000 11 H 1.089005 3.098347 3.336722 2.477045 1.823142 12 H 3.078668 1.823142 3.077789 3.836225 3.250776 13 H 4.444326 4.247393 2.477045 3.336722 4.948595 14 H 4.004359 3.796915 3.077789 3.836225 4.169924 15 H 2.782680 4.948595 3.836225 3.077789 2.611652 16 H 3.442273 5.257386 3.336722 2.477045 3.796915 11 12 13 14 15 11 H 0.000000 12 H 3.660038 0.000000 13 H 5.257386 3.796915 0.000000 14 H 4.948595 2.611652 1.823142 0.000000 15 H 3.796915 4.169924 3.660038 3.250776 0.000000 16 H 4.247393 4.948595 3.098347 3.660038 1.823142 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 1.255277 1.275324 0.189946 2 6 0 0.000000 1.117078 -0.410216 3 6 0 -1.255277 1.275324 0.189946 4 6 0 -1.255277 -1.275324 0.189946 5 6 0 0.000000 -1.117078 -0.410216 6 6 0 1.255277 -1.275324 0.189946 7 1 0 2.123697 1.549173 -0.407370 8 1 0 0.000000 0.806552 -1.443797 9 1 0 0.000000 -0.806552 -1.443797 10 1 0 1.305826 -1.625388 1.220243 11 1 0 2.123697 -1.549173 -0.407370 12 1 0 1.305826 1.625388 1.220243 13 1 0 -2.123697 1.549173 -0.407370 14 1 0 -1.305826 1.625388 1.220243 15 1 0 -1.305826 -1.625388 1.220243 16 1 0 -2.123697 -1.549173 -0.407370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3072424 3.4544754 2.1940098 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 223.0523748952 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) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (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) = -231.502195528 A.U. after 12 cycles Convg = 0.3120D-08 -V/T = 2.0031 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 0.001683107 -0.028854696 0.002502306 2 6 -0.068966130 -0.018351731 -0.047333114 3 6 -0.003394544 0.026407112 -0.011525164 4 6 0.002154807 0.028187330 -0.006520667 5 6 0.053714243 0.021003845 0.063302096 6 6 0.007232458 -0.027074477 0.007506803 7 1 0.011667585 -0.002956928 0.015198519 8 1 -0.022285591 -0.005626553 -0.014099123 9 1 0.016129708 0.006696985 0.020544435 10 1 -0.001104253 -0.004217628 -0.010890355 11 1 -0.013826085 -0.011135238 -0.007792098 12 1 0.011711175 -0.000106469 0.000666812 13 1 0.010316675 0.011745481 0.011466509 14 1 0.011479633 0.002413478 0.000027157 15 1 -0.001335795 -0.001697682 -0.011530010 16 1 -0.015176995 0.003567171 -0.011524108 ------------------------------------------------------------------- Cartesian Forces: Max 0.068966130 RMS 0.021184665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043295506 RMS 0.016236520 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 --- 0.00671 0.01807 0.01844 0.02009 0.03168 Eigenvalues --- 0.03440 0.04107 0.05079 0.05233 0.05307 Eigenvalues --- 0.05319 0.05419 0.06045 0.07033 0.07329 Eigenvalues --- 0.07781 0.07818 0.07946 0.08349 0.08416 Eigenvalues --- 0.08538 0.10189 0.12230 0.15985 0.15989 Eigenvalues --- 0.16810 0.17701 0.32682 0.34424 0.34432 Eigenvalues --- 0.34434 0.34434 0.34440 0.34441 0.34442 Eigenvalues --- 0.34442 0.34598 0.38532 0.40300 0.40770 Eigenvalues --- 0.42052 0.586921000.000001000.000001000.00000 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 D19 1 0.22504 0.22504 0.22101 0.22101 0.22101 D36 D37 D16 D38 D12 1 0.22101 0.21698 0.21698 0.20334 0.20334 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05455 0.05455 0.00000 0.05079 2 R2 0.00409 0.00409 0.00000 0.01807 3 R3 0.00300 0.00300 0.00000 0.01844 4 R4 -0.05455 -0.05455 0.00154 0.02009 5 R5 0.00000 0.00000 0.00000 0.03168 6 R6 0.57965 0.57965 -0.01325 0.03440 7 R7 -0.00409 -0.00409 0.00000 0.04107 8 R8 -0.00300 -0.00300 0.00000 0.00671 9 R9 -0.05455 -0.05455 0.01459 0.05233 10 R10 -0.00300 -0.00300 0.00000 0.05307 11 R11 -0.00409 -0.00409 0.00000 0.05319 12 R12 0.05455 0.05455 0.00000 0.05419 13 R13 0.00000 0.00000 0.00000 0.06045 14 R14 0.00300 0.00300 0.00456 0.07033 15 R15 0.00409 0.00409 0.00000 0.07329 16 R16 -0.57965 -0.57965 -0.00340 0.07781 17 A1 -0.02988 -0.02988 0.00000 0.07818 18 A2 -0.02222 -0.02222 0.00000 0.07946 19 A3 -0.02749 -0.02749 0.01050 0.08349 20 A4 0.00000 0.00000 0.00000 0.08416 21 A5 -0.00945 -0.00945 0.00000 0.08538 22 A6 0.00945 0.00945 0.00000 0.10189 23 A7 -0.11257 -0.11257 0.00000 0.12230 24 A8 0.02988 0.02988 0.00000 0.15985 25 A9 0.02222 0.02222 0.00000 0.15989 26 A10 -0.04211 -0.04211 -0.02165 0.16810 27 A11 0.00095 0.00095 0.00000 0.17701 28 A12 0.02749 0.02749 0.00515 0.32682 29 A13 -0.11257 -0.11257 -0.01483 0.34424 30 A14 0.00095 0.00095 0.00000 0.34432 31 A15 -0.04211 -0.04211 0.00000 0.34434 32 A16 0.02222 0.02222 0.00000 0.34434 33 A17 0.02988 0.02988 -0.00372 0.34440 34 A18 0.02749 0.02749 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00945 0.00945 0.00000 0.34442 37 A21 -0.00945 -0.00945 0.00000 0.34598 38 A22 -0.02222 -0.02222 0.00000 0.38532 39 A23 -0.02988 -0.02988 -0.01641 0.40300 40 A24 -0.02749 -0.02749 0.00000 0.40770 41 A25 0.11257 0.11257 0.00000 0.42052 42 A26 0.04211 0.04211 0.06533 0.58692 43 A27 -0.00095 -0.00095 0.000001000.00000 44 A28 0.11257 0.11257 0.000001000.00000 45 A29 -0.00095 -0.00095 0.000001000.00000 46 A30 0.04211 0.04211 0.000001000.00000 47 D1 0.16767 0.16767 0.000001000.00000 48 D2 0.16749 0.16749 0.000001000.00000 49 D3 -0.00461 -0.00461 0.000001000.00000 50 D4 -0.00479 -0.00479 0.000001000.00000 51 D5 0.05417 0.05417 0.000001000.00000 52 D6 0.16767 0.16767 0.000001000.00000 53 D7 -0.00461 -0.00461 0.000001000.00000 54 D8 0.05399 0.05399 0.000001000.00000 55 D9 0.16749 0.16749 0.000001000.00000 56 D10 -0.00479 -0.00479 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01296 -0.01296 0.000001000.00000 59 D13 -0.00373 -0.00373 0.000001000.00000 60 D14 0.00373 0.00373 0.000001000.00000 61 D15 -0.00923 -0.00923 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01296 0.01296 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00923 0.00923 0.000001000.00000 66 D20 -0.05417 -0.05417 0.000001000.00000 67 D21 -0.05399 -0.05399 0.000001000.00000 68 D22 0.00461 0.00461 0.000001000.00000 69 D23 0.00479 0.00479 0.000001000.00000 70 D24 -0.16767 -0.16767 0.000001000.00000 71 D25 -0.16749 -0.16749 0.000001000.00000 72 D26 0.00461 0.00461 0.000001000.00000 73 D27 -0.16767 -0.16767 0.000001000.00000 74 D28 0.00479 0.00479 0.000001000.00000 75 D29 -0.16749 -0.16749 0.000001000.00000 76 D30 0.05417 0.05417 0.000001000.00000 77 D31 0.05399 0.05399 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01296 -0.01296 0.000001000.00000 80 D34 -0.00373 -0.00373 0.000001000.00000 81 D35 0.00373 0.00373 0.000001000.00000 82 D36 -0.00923 -0.00923 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01296 0.01296 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00923 0.00923 0.000001000.00000 87 D41 -0.05417 -0.05417 0.000001000.00000 88 D42 -0.05399 -0.05399 0.000001000.00000 RFO step: Lambda0=5.078784586D-02 Lambda=-1.87113592D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04846006 RMS(Int)= 0.00189162 Iteration 2 RMS(Cart)= 0.00197824 RMS(Int)= 0.00079782 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00079781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079781 ClnCor: largest displacement from symmetrization is 8.70D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64626 -0.04330 0.00000 -0.03846 -0.03780 2.60846 R2 2.05792 -0.01191 0.00000 -0.01678 -0.01678 2.04114 R3 2.05851 -0.01007 0.00000 -0.01346 -0.01346 2.04505 R4 2.64626 -0.04330 0.00000 -0.03684 -0.03780 2.60846 R5 2.03943 -0.01195 0.00000 0.00341 0.00341 2.04284 R6 4.82003 0.03308 0.00000 -0.03925 -0.02208 4.79795 R7 2.05792 -0.01191 0.00000 -0.01666 -0.01678 2.04114 R8 2.05851 -0.01007 0.00000 -0.01338 -0.01346 2.04505 R9 2.64626 -0.04330 0.00000 -0.03684 -0.03780 2.60846 R10 2.05851 -0.01007 0.00000 -0.01338 -0.01346 2.04505 R11 2.05792 -0.01191 0.00000 -0.01666 -0.01678 2.04114 R12 2.64626 -0.04330 0.00000 -0.03846 -0.03780 2.60846 R13 2.03943 -0.01195 0.00000 0.00341 0.00341 2.04284 R14 2.05851 -0.01007 0.00000 -0.01346 -0.01346 2.04505 R15 2.05792 -0.01191 0.00000 -0.01678 -0.01678 2.04114 R16 4.82003 0.03308 0.00000 -0.02204 -0.02208 4.79795 A1 2.10386 -0.00267 0.00000 0.00281 0.00298 2.10684 A2 2.07519 -0.00209 0.00000 0.00765 0.00756 2.08275 A3 1.98336 0.00686 0.00000 0.01770 0.01594 1.99930 A4 2.22319 0.01131 0.00000 -0.03815 -0.03971 2.18349 A5 2.02971 -0.00587 0.00000 0.01794 0.01730 2.04701 A6 2.02971 -0.00587 0.00000 0.01765 0.01730 2.04701 A7 1.45755 0.01705 0.00000 0.03838 0.03715 1.49469 A8 2.10386 -0.00267 0.00000 0.00193 0.00298 2.10684 A9 2.07519 -0.00209 0.00000 0.00699 0.00756 2.08275 A10 1.82499 0.00203 0.00000 -0.04326 -0.04583 1.77916 A11 1.89796 -0.02422 0.00000 -0.04508 -0.04591 1.85206 A12 1.98336 0.00686 0.00000 0.01688 0.01594 1.99930 A13 1.45755 0.01705 0.00000 0.03838 0.03715 1.49469 A14 1.89796 -0.02422 0.00000 -0.04508 -0.04591 1.85206 A15 1.82499 0.00203 0.00000 -0.04326 -0.04583 1.77916 A16 2.07519 -0.00209 0.00000 0.00699 0.00756 2.08275 A17 2.10386 -0.00267 0.00000 0.00193 0.00298 2.10684 A18 1.98336 0.00686 0.00000 0.01688 0.01594 1.99930 A19 2.22319 0.01131 0.00000 -0.03815 -0.03971 2.18349 A20 2.02971 -0.00587 0.00000 0.01765 0.01730 2.04701 A21 2.02971 -0.00587 0.00000 0.01794 0.01730 2.04701 A22 2.07519 -0.00209 0.00000 0.00765 0.00756 2.08275 A23 2.10386 -0.00267 0.00000 0.00281 0.00298 2.10684 A24 1.98336 0.00686 0.00000 0.01770 0.01594 1.99930 A25 1.45755 0.01705 0.00000 0.03503 0.03715 1.49469 A26 1.82499 0.00203 0.00000 -0.04451 -0.04583 1.77916 A27 1.89796 -0.02422 0.00000 -0.04505 -0.04591 1.85206 A28 1.45755 0.01705 0.00000 0.03503 0.03715 1.49469 A29 1.89796 -0.02422 0.00000 -0.04505 -0.04591 1.85206 A30 1.82499 0.00203 0.00000 -0.04451 -0.04583 1.77916 D1 -2.68075 -0.02034 0.00000 -0.12076 -0.11622 -2.79697 D2 0.49883 -0.00546 0.00000 -0.03643 -0.03636 0.46247 D3 -0.07958 -0.01396 0.00000 -0.05737 -0.05320 -0.13278 D4 3.10000 0.00092 0.00000 0.02695 0.02666 3.12666 D5 -1.80289 0.03252 0.00000 0.08781 0.08477 -1.71813 D6 2.68075 0.02034 0.00000 0.11578 0.11622 2.79697 D7 0.07958 0.01396 0.00000 0.05751 0.05320 0.13278 D8 1.30071 0.01765 0.00000 0.00349 0.00490 1.30562 D9 -0.49883 0.00546 0.00000 0.03146 0.03636 -0.46247 D10 -3.10000 -0.00092 0.00000 -0.02681 -0.02666 -3.12666 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06580 0.00201 0.00000 0.01741 0.01635 2.08216 D13 -2.09310 -0.00127 0.00000 -0.01019 -0.00988 -2.10299 D14 2.09310 0.00127 0.00000 0.01019 0.00988 2.10299 D15 -2.12428 0.00328 0.00000 0.02759 0.02624 -2.09804 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06580 -0.00201 0.00000 -0.01741 -0.01635 -2.08216 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12428 -0.00328 0.00000 -0.02759 -0.02624 2.09804 D20 1.80289 -0.03252 0.00000 -0.08781 -0.08477 1.71813 D21 -1.30071 -0.01765 0.00000 -0.00349 -0.00490 -1.30562 D22 -0.07958 -0.01396 0.00000 -0.05751 -0.05320 -0.13278 D23 3.10000 0.00092 0.00000 0.02681 0.02666 3.12666 D24 -2.68075 -0.02034 0.00000 -0.11578 -0.11622 -2.79697 D25 0.49883 -0.00546 0.00000 -0.03146 -0.03636 0.46247 D26 0.07958 0.01396 0.00000 0.05737 0.05320 0.13278 D27 2.68075 0.02034 0.00000 0.12076 0.11622 2.79697 D28 -3.10000 -0.00092 0.00000 -0.02695 -0.02666 -3.12666 D29 -0.49883 0.00546 0.00000 0.03643 0.03636 -0.46247 D30 1.80289 -0.03252 0.00000 -0.08942 -0.08477 1.71813 D31 -1.30071 -0.01765 0.00000 -0.00510 -0.00490 -1.30562 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06580 -0.00201 0.00000 -0.01702 -0.01635 -2.08216 D34 2.09310 0.00127 0.00000 0.01030 0.00988 2.10299 D35 -2.09310 -0.00127 0.00000 -0.01030 -0.00988 -2.10299 D36 2.12428 -0.00328 0.00000 -0.02732 -0.02624 2.09804 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06580 0.00201 0.00000 0.01702 0.01635 2.08216 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12428 0.00328 0.00000 0.02732 0.02624 -2.09804 D41 -1.80289 0.03252 0.00000 0.08942 0.08477 -1.71813 D42 1.30071 0.01765 0.00000 0.00510 0.00490 1.30562 Item Value Threshold Converged? Maximum Force 0.043296 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.143580 0.001800 NO RMS Displacement 0.048562 0.001200 NO Predicted change in Energy=-2.918132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058899 2.193113 -1.569101 2 6 0 -0.444086 0.959982 -1.651108 3 6 0 -0.841572 -0.172129 -0.968716 4 6 0 0.992592 0.416266 0.685364 5 6 0 1.238452 1.499737 -0.133767 6 6 0 0.775265 2.781508 0.084979 7 1 0 -0.911365 2.935434 -2.339725 8 1 0 0.478889 0.902674 -2.210974 9 1 0 1.744249 1.308599 -1.069851 10 1 0 0.276318 3.013067 1.016952 11 1 0 1.245621 3.627390 -0.394519 12 1 0 -1.991839 2.285447 -1.028510 13 1 0 -0.535706 -1.152986 -1.301934 14 1 0 -1.767518 -0.155916 -0.408802 15 1 0 0.500639 0.571703 1.636660 16 1 0 1.621279 -0.461030 0.643271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380337 0.000000 3 C 2.449911 1.380337 0.000000 4 C 3.528231 2.796207 2.538966 0.000000 5 C 2.796207 2.329076 2.796207 1.380337 0.000000 6 C 2.538966 2.796207 3.528231 2.449911 1.380337 7 H 1.080124 2.143584 3.397277 4.372919 3.398410 8 H 2.107612 1.081026 2.107612 2.981486 2.290897 9 H 2.981486 2.290897 2.981486 2.107612 1.081026 10 H 3.023706 3.442773 3.916380 2.714106 2.130733 11 H 2.957635 3.398410 4.372919 3.397277 2.143584 12 H 1.082193 2.130733 2.714106 3.916380 3.442773 13 H 3.397277 2.143584 1.080124 2.957635 3.398410 14 H 2.714106 2.130733 1.082193 3.023706 3.442773 15 H 3.916380 3.442773 3.023706 1.082193 2.130733 16 H 4.372919 3.398410 2.957635 1.080124 2.143584 6 7 8 9 10 6 C 0.000000 7 H 2.957635 0.000000 8 H 2.981486 2.466069 0.000000 9 H 2.107612 3.363251 1.751592 0.000000 10 H 1.082193 3.561446 3.861903 3.068351 0.000000 11 H 1.080124 2.985835 3.363251 2.466069 1.819119 12 H 3.023706 1.819119 3.068351 3.861903 3.139726 13 H 4.372919 4.234774 2.466069 3.363251 4.836591 14 H 3.916380 3.744050 3.068351 3.861903 4.031438 15 H 2.714106 4.836591 3.861903 3.068351 2.528758 16 H 3.397277 5.181556 3.363251 2.466069 3.744050 11 12 13 14 15 11 H 0.000000 12 H 3.561446 0.000000 13 H 5.181556 3.744050 0.000000 14 H 4.836591 2.528758 1.819119 0.000000 15 H 3.744050 4.031438 3.561446 3.139726 0.000000 16 H 4.234774 4.836591 2.985835 3.561446 1.819119 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 1.224956 1.269483 0.195156 2 6 0 0.000000 1.164538 -0.432380 3 6 0 -1.224956 1.269483 0.195156 4 6 0 -1.224956 -1.269483 0.195156 5 6 0 0.000000 -1.164538 -0.432380 6 6 0 1.224956 -1.269483 0.195156 7 1 0 2.117387 1.492918 -0.370805 8 1 0 0.000000 0.875796 -1.474132 9 1 0 0.000000 -0.875796 -1.474132 10 1 0 1.264379 -1.569863 1.234077 11 1 0 2.117387 -1.492918 -0.370805 12 1 0 1.264379 1.569863 1.234077 13 1 0 -2.117387 1.492918 -0.370805 14 1 0 -1.264379 1.569863 1.234077 15 1 0 -1.264379 -1.569863 1.234077 16 1 0 -2.117387 -1.492918 -0.370805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4359167 3.4203719 2.2271946 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 224.4046870539 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) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (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) = -231.534128945 A.U. after 10 cycles Convg = 0.6648D-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 0.003855797 -0.010263872 0.002729981 2 6 -0.045584323 -0.012695856 -0.033515284 3 6 0.001918375 0.010821751 -0.002622322 4 6 -0.001239059 0.009808853 -0.005469749 5 6 0.037791538 0.014050925 0.041674460 6 6 0.000698363 -0.011276769 -0.000117446 7 1 0.008992577 -0.000043523 0.009591461 8 1 -0.018153151 -0.004231768 -0.010100167 9 1 0.011717867 0.005350784 0.016838016 10 1 -0.001398026 -0.002501355 -0.006482278 11 1 -0.009406856 -0.005946019 -0.007001456 12 1 0.007000206 0.000192778 0.001091388 13 1 0.008426575 0.006116478 0.008027827 14 1 0.006875603 0.001548872 0.000747162 15 1 -0.001522628 -0.001145261 -0.006826504 16 1 -0.009972859 0.000213982 -0.008565090 ------------------------------------------------------------------- Cartesian Forces: Max 0.045584323 RMS 0.013713395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024801694 RMS 0.010504469 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 --- 0.00640 0.01010 0.01814 0.01890 0.02269 Eigenvalues --- 0.03270 0.04205 0.05012 0.05029 0.05501 Eigenvalues --- 0.05558 0.05660 0.06090 0.07368 0.07394 Eigenvalues --- 0.07792 0.07873 0.07967 0.08109 0.08257 Eigenvalues --- 0.08365 0.10165 0.12240 0.15884 0.15891 Eigenvalues --- 0.15992 0.17522 0.32558 0.34432 0.34433 Eigenvalues --- 0.34434 0.34434 0.34441 0.34442 0.34442 Eigenvalues --- 0.34486 0.34598 0.38623 0.40654 0.40716 Eigenvalues --- 0.42117 0.566361000.000001000.000001000.00000 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 D19 1 0.22444 0.22444 0.22140 0.22140 0.22140 D36 D37 D16 D38 D12 1 0.22140 0.21835 0.21835 0.20558 0.20558 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05428 0.05428 0.00000 0.05029 2 R2 0.00409 0.00409 -0.02039 0.01010 3 R3 0.00300 0.00300 0.00000 0.01814 4 R4 -0.05428 -0.05428 0.00000 0.01890 5 R5 0.00000 0.00000 0.00733 0.02269 6 R6 0.57765 0.57765 0.00000 0.03270 7 R7 -0.00409 -0.00409 0.00000 0.04205 8 R8 -0.00300 -0.00300 0.00917 0.05012 9 R9 -0.05428 -0.05428 0.00000 0.00640 10 R10 -0.00300 -0.00300 0.00000 0.05501 11 R11 -0.00409 -0.00409 0.00000 0.05558 12 R12 0.05428 0.05428 0.00000 0.05660 13 R13 0.00000 0.00000 0.00000 0.06090 14 R14 0.00300 0.00300 0.00288 0.07368 15 R15 0.00409 0.00409 0.00000 0.07394 16 R16 -0.57765 -0.57765 -0.00491 0.07792 17 A1 -0.02702 -0.02702 0.00000 0.07873 18 A2 -0.01901 -0.01901 0.00000 0.07967 19 A3 -0.02443 -0.02443 0.00365 0.08109 20 A4 0.00000 0.00000 0.00000 0.08257 21 A5 -0.00940 -0.00940 0.00000 0.08365 22 A6 0.00940 0.00940 0.00000 0.10165 23 A7 -0.11263 -0.11263 0.00000 0.12240 24 A8 0.02702 0.02702 0.00000 0.15884 25 A9 0.01901 0.01901 0.00000 0.15891 26 A10 -0.03965 -0.03965 -0.01425 0.15992 27 A11 -0.00039 -0.00039 0.00000 0.17522 28 A12 0.02443 0.02443 0.00506 0.32558 29 A13 -0.11263 -0.11263 0.00000 0.34432 30 A14 -0.00039 -0.00039 -0.00283 0.34433 31 A15 -0.03965 -0.03965 0.00000 0.34434 32 A16 0.01901 0.01901 0.00000 0.34434 33 A17 0.02702 0.02702 0.00000 0.34441 34 A18 0.02443 0.02443 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00940 0.00940 -0.00706 0.34486 37 A21 -0.00940 -0.00940 0.00000 0.34598 38 A22 -0.01901 -0.01901 0.00000 0.38623 39 A23 -0.02702 -0.02702 0.00000 0.40654 40 A24 -0.02443 -0.02443 -0.00125 0.40716 41 A25 0.11263 0.11263 0.00000 0.42117 42 A26 0.03965 0.03965 -0.03924 0.56636 43 A27 0.00039 0.00039 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00039 0.00039 0.000001000.00000 46 A30 0.03965 0.03965 0.000001000.00000 47 D1 0.16943 0.16943 0.000001000.00000 48 D2 0.16886 0.16886 0.000001000.00000 49 D3 -0.00440 -0.00440 0.000001000.00000 50 D4 -0.00498 -0.00498 0.000001000.00000 51 D5 0.05787 0.05787 0.000001000.00000 52 D6 0.16943 0.16943 0.000001000.00000 53 D7 -0.00440 -0.00440 0.000001000.00000 54 D8 0.05730 0.05730 0.000001000.00000 55 D9 0.16886 0.16886 0.000001000.00000 56 D10 -0.00498 -0.00498 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01269 -0.01269 0.000001000.00000 59 D13 -0.00363 -0.00363 0.000001000.00000 60 D14 0.00363 0.00363 0.000001000.00000 61 D15 -0.00906 -0.00906 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01269 0.01269 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00906 0.00906 0.000001000.00000 66 D20 -0.05787 -0.05787 0.000001000.00000 67 D21 -0.05730 -0.05730 0.000001000.00000 68 D22 0.00440 0.00440 0.000001000.00000 69 D23 0.00498 0.00498 0.000001000.00000 70 D24 -0.16943 -0.16943 0.000001000.00000 71 D25 -0.16886 -0.16886 0.000001000.00000 72 D26 0.00440 0.00440 0.000001000.00000 73 D27 -0.16943 -0.16943 0.000001000.00000 74 D28 0.00498 0.00498 0.000001000.00000 75 D29 -0.16886 -0.16886 0.000001000.00000 76 D30 0.05787 0.05787 0.000001000.00000 77 D31 0.05730 0.05730 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01269 -0.01269 0.000001000.00000 80 D34 -0.00363 -0.00363 0.000001000.00000 81 D35 0.00363 0.00363 0.000001000.00000 82 D36 -0.00906 -0.00906 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01269 0.01269 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00906 0.00906 0.000001000.00000 87 D41 -0.05787 -0.05787 0.000001000.00000 88 D42 -0.05730 -0.05730 0.000001000.00000 RFO step: Lambda0=5.028942079D-02 Lambda=-2.04788209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.07445482 RMS(Int)= 0.00371509 Iteration 2 RMS(Cart)= 0.00426672 RMS(Int)= 0.00130565 Iteration 3 RMS(Cart)= 0.00002569 RMS(Int)= 0.00130552 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00130552 ClnCor: largest displacement from symmetrization is 2.72D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60846 -0.01848 0.00000 0.00571 0.00587 2.61433 R2 2.04114 -0.00564 0.00000 -0.00458 -0.00458 2.03656 R3 2.04505 -0.00547 0.00000 -0.00649 -0.00649 2.03856 R4 2.60846 -0.01848 0.00000 0.00622 0.00587 2.61433 R5 2.04284 -0.01004 0.00000 -0.00526 -0.00526 2.03758 R6 4.79795 0.01846 0.00000 -0.14352 -0.13811 4.65984 R7 2.04114 -0.00564 0.00000 -0.00454 -0.00458 2.03656 R8 2.04505 -0.00547 0.00000 -0.00646 -0.00649 2.03856 R9 2.60846 -0.01848 0.00000 0.00622 0.00587 2.61433 R10 2.04505 -0.00547 0.00000 -0.00646 -0.00649 2.03856 R11 2.04114 -0.00564 0.00000 -0.00454 -0.00458 2.03656 R12 2.60846 -0.01848 0.00000 0.00571 0.00587 2.61433 R13 2.04284 -0.01004 0.00000 -0.00526 -0.00526 2.03758 R14 2.04505 -0.00547 0.00000 -0.00649 -0.00649 2.03856 R15 2.04114 -0.00564 0.00000 -0.00458 -0.00458 2.03656 R16 4.79795 0.01846 0.00000 -0.13810 -0.13811 4.65984 A1 2.10684 -0.00131 0.00000 0.01096 0.01136 2.11820 A2 2.08275 -0.00140 0.00000 0.00238 0.00304 2.08579 A3 1.99930 0.00439 0.00000 0.01328 0.01019 2.00949 A4 2.18349 0.00840 0.00000 -0.03642 -0.03748 2.14600 A5 2.04701 -0.00473 0.00000 0.01412 0.01317 2.06018 A6 2.04701 -0.00473 0.00000 0.01403 0.01317 2.06018 A7 1.49469 0.01345 0.00000 0.06090 0.06283 1.55752 A8 2.10684 -0.00131 0.00000 0.01071 0.01136 2.11820 A9 2.08275 -0.00140 0.00000 0.00220 0.00304 2.08579 A10 1.77916 0.00103 0.00000 -0.04815 -0.05079 1.72837 A11 1.85206 -0.01886 0.00000 -0.06949 -0.07069 1.78136 A12 1.99930 0.00439 0.00000 0.01305 0.01019 2.00949 A13 1.49469 0.01345 0.00000 0.06090 0.06283 1.55752 A14 1.85206 -0.01886 0.00000 -0.06949 -0.07069 1.78136 A15 1.77916 0.00103 0.00000 -0.04815 -0.05079 1.72837 A16 2.08275 -0.00140 0.00000 0.00220 0.00304 2.08579 A17 2.10684 -0.00131 0.00000 0.01071 0.01136 2.11820 A18 1.99930 0.00439 0.00000 0.01305 0.01019 2.00949 A19 2.18349 0.00840 0.00000 -0.03642 -0.03748 2.14600 A20 2.04701 -0.00473 0.00000 0.01403 0.01317 2.06018 A21 2.04701 -0.00473 0.00000 0.01412 0.01317 2.06018 A22 2.08275 -0.00140 0.00000 0.00238 0.00304 2.08579 A23 2.10684 -0.00131 0.00000 0.01096 0.01136 2.11820 A24 1.99930 0.00439 0.00000 0.01328 0.01019 2.00949 A25 1.49469 0.01345 0.00000 0.05985 0.06283 1.55752 A26 1.77916 0.00103 0.00000 -0.04852 -0.05079 1.72837 A27 1.85206 -0.01886 0.00000 -0.06950 -0.07069 1.78136 A28 1.49469 0.01345 0.00000 0.05985 0.06283 1.55752 A29 1.85206 -0.01886 0.00000 -0.06950 -0.07069 1.78136 A30 1.77916 0.00103 0.00000 -0.04852 -0.05079 1.72837 D1 -2.79697 -0.01572 0.00000 -0.14575 -0.14358 -2.94055 D2 0.46247 -0.00442 0.00000 -0.06153 -0.06130 0.40117 D3 -0.13278 -0.01056 0.00000 -0.07903 -0.07761 -0.21040 D4 3.12666 0.00073 0.00000 0.00520 0.00467 3.13132 D5 -1.71813 0.02480 0.00000 0.12453 0.12290 -1.59523 D6 2.79697 0.01572 0.00000 0.14416 0.14358 2.94055 D7 0.13278 0.01056 0.00000 0.07907 0.07761 0.21040 D8 1.30562 0.01351 0.00000 0.04031 0.04062 1.34624 D9 -0.46247 0.00442 0.00000 0.05994 0.06130 -0.40117 D10 -3.12666 -0.00073 0.00000 -0.00515 -0.00467 -3.13132 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08216 0.00101 0.00000 0.01468 0.01323 2.09539 D13 -2.10299 -0.00140 0.00000 -0.02143 -0.02045 -2.12344 D14 2.10299 0.00140 0.00000 0.02143 0.02045 2.12344 D15 -2.09804 0.00240 0.00000 0.03610 0.03369 -2.06435 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08216 -0.00101 0.00000 -0.01468 -0.01323 -2.09539 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09804 -0.00240 0.00000 -0.03610 -0.03369 2.06435 D20 1.71813 -0.02480 0.00000 -0.12453 -0.12290 1.59523 D21 -1.30562 -0.01351 0.00000 -0.04031 -0.04062 -1.34624 D22 -0.13278 -0.01056 0.00000 -0.07907 -0.07761 -0.21040 D23 3.12666 0.00073 0.00000 0.00515 0.00467 3.13132 D24 -2.79697 -0.01572 0.00000 -0.14416 -0.14358 -2.94055 D25 0.46247 -0.00442 0.00000 -0.05994 -0.06130 0.40117 D26 0.13278 0.01056 0.00000 0.07903 0.07761 0.21040 D27 2.79697 0.01572 0.00000 0.14575 0.14358 2.94055 D28 -3.12666 -0.00073 0.00000 -0.00520 -0.00467 -3.13132 D29 -0.46247 0.00442 0.00000 0.06153 0.06130 -0.40117 D30 1.71813 -0.02480 0.00000 -0.12507 -0.12290 1.59523 D31 -1.30562 -0.01351 0.00000 -0.04085 -0.04062 -1.34624 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08216 -0.00101 0.00000 -0.01456 -0.01323 -2.09539 D34 2.10299 0.00140 0.00000 0.02146 0.02045 2.12344 D35 -2.10299 -0.00140 0.00000 -0.02146 -0.02045 -2.12344 D36 2.09804 -0.00240 0.00000 -0.03602 -0.03369 2.06435 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08216 0.00101 0.00000 0.01456 0.01323 2.09539 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09804 0.00240 0.00000 0.03602 0.03369 -2.06435 D41 -1.71813 0.02480 0.00000 0.12507 0.12290 -1.59523 D42 1.30562 0.01351 0.00000 0.04085 0.04062 1.34624 Item Value Threshold Converged? Maximum Force 0.024802 0.000450 NO RMS Force 0.010504 0.000300 NO Maximum Displacement 0.228869 0.001800 NO RMS Displacement 0.074981 0.001200 NO Predicted change in Energy=-2.794448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029506 2.192121 -1.545250 2 6 0 -0.455592 0.944100 -1.709512 3 6 0 -0.813849 -0.154952 -0.949478 4 6 0 0.967520 0.416507 0.656990 5 6 0 1.299246 1.507048 -0.126970 6 6 0 0.751862 2.763580 0.061217 7 1 0 -0.870592 2.981287 -2.261773 8 1 0 0.426395 0.868862 -2.325177 9 1 0 1.865362 1.330479 -1.027492 10 1 0 0.189063 2.969037 0.958302 11 1 0 1.155111 3.631128 -0.434960 12 1 0 -1.918075 2.293072 -0.941950 13 1 0 -0.491110 -1.148740 -1.213421 14 1 0 -1.697372 -0.108912 -0.332238 15 1 0 0.409765 0.567053 1.568013 16 1 0 1.534593 -0.498899 0.613392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383443 0.000000 3 C 2.431091 1.383443 0.000000 4 C 3.462771 2.811393 2.465883 0.000000 5 C 2.811393 2.429157 2.811393 1.383443 0.000000 6 C 2.465883 2.811393 3.462771 2.431091 1.383443 7 H 1.077702 2.151127 3.400196 4.298364 3.382153 8 H 2.116352 1.078241 2.116352 3.064435 2.449748 9 H 3.064435 2.449748 3.064435 2.116352 1.078241 10 H 2.890724 3.410744 3.795360 2.685553 2.132542 11 H 2.841837 3.382153 4.298364 3.400196 2.151127 12 H 1.078757 2.132542 2.685553 3.795360 3.410744 13 H 3.400196 2.151127 1.077702 2.841837 3.382153 14 H 2.685553 2.132542 1.078757 2.890724 3.410744 15 H 3.795360 3.410744 2.890724 1.078757 2.132542 16 H 4.298364 3.382153 2.841837 1.077702 2.151127 6 7 8 9 10 6 C 0.000000 7 H 2.841837 0.000000 8 H 3.064435 2.479624 0.000000 9 H 2.116352 3.425501 1.991909 0.000000 10 H 1.078757 3.389971 3.904906 3.072170 0.000000 11 H 1.077702 2.804106 3.425501 2.479624 1.820108 12 H 2.890724 1.820108 3.072170 3.904906 2.916832 13 H 4.298364 4.277870 2.479624 3.425501 4.704796 14 H 3.795360 3.735773 3.072170 3.904906 3.833784 15 H 2.685553 4.704796 3.904906 3.072170 2.487968 16 H 3.400196 5.114996 3.425501 2.479624 3.735773 11 12 13 14 15 11 H 0.000000 12 H 3.389971 0.000000 13 H 5.114996 3.735773 0.000000 14 H 4.704796 2.487968 1.820108 0.000000 15 H 3.735773 3.833784 3.389971 2.916832 0.000000 16 H 4.277870 4.704796 2.804106 3.389971 1.820108 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 -1.215545 1.232941 -0.201204 2 6 0 0.000000 1.214579 0.459120 3 6 0 1.215545 1.232941 -0.201204 4 6 0 1.215545 -1.232941 -0.201204 5 6 0 0.000000 -1.214579 0.459120 6 6 0 -1.215545 -1.232941 -0.201204 7 1 0 -2.138935 1.402053 0.328130 8 1 0 0.000000 0.995955 1.514965 9 1 0 0.000000 -0.995955 1.514965 10 1 0 -1.243984 -1.458416 -1.255751 11 1 0 -2.138935 -1.402053 0.328130 12 1 0 -1.243984 1.458416 -1.255751 13 1 0 2.138935 1.402053 0.328130 14 1 0 1.243984 1.458416 -1.255751 15 1 0 1.243984 -1.458416 -1.255751 16 1 0 2.138935 -1.402053 0.328130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4324477 3.4785599 2.2716277 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 224.9729126103 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) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (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) = -231.560952033 A.U. after 12 cycles Convg = 0.2709D-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 0.011345674 -0.008321447 0.002429201 2 6 -0.041475073 -0.007457674 -0.014366709 3 6 0.009636160 0.010283781 -0.002293487 4 6 -0.001706034 0.006645232 -0.012522067 5 6 0.017834055 0.011568555 0.039119253 6 6 0.000003480 -0.011959996 -0.007799379 7 1 0.005841419 -0.001765664 0.005545772 8 1 -0.011012245 -0.002593539 -0.006231151 9 1 0.007215230 0.003253793 0.010206690 10 1 -0.000572168 -0.001806920 -0.004062395 11 1 -0.004884341 -0.005206463 -0.004126898 12 1 0.004453819 -0.000194595 0.000470124 13 1 0.005205933 0.005150542 0.003790185 14 1 0.004329953 0.001153488 0.000127931 15 1 -0.000696035 -0.000458837 -0.004404588 16 1 -0.005519827 0.001709743 -0.005882484 ------------------------------------------------------------------- Cartesian Forces: Max 0.041475073 RMS 0.010671124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018081518 RMS 0.007685090 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 --- 0.00623 0.01404 0.01787 0.01932 0.02227 Eigenvalues --- 0.03454 0.04372 0.04956 0.05618 0.05676 Eigenvalues --- 0.05708 0.05850 0.06373 0.07432 0.07552 Eigenvalues --- 0.07785 0.07834 0.07957 0.08042 0.08241 Eigenvalues --- 0.08401 0.09839 0.12687 0.15651 0.15674 Eigenvalues --- 0.16081 0.17598 0.32507 0.34432 0.34434 Eigenvalues --- 0.34434 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34484 0.34598 0.38601 0.40529 0.41000 Eigenvalues --- 0.42180 0.565621000.000001000.000001000.00000 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 0.22276 0.22276 0.22053 0.22053 0.22053 D15 D16 D37 D17 D33 1 0.22053 0.21831 0.21831 0.20680 0.20680 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05422 0.05422 0.00000 0.04956 2 R2 0.00409 0.00409 -0.01613 0.01404 3 R3 0.00300 0.00300 0.00000 0.01787 4 R4 -0.05422 -0.05422 0.00000 0.01932 5 R5 0.00000 0.00000 0.00328 0.02227 6 R6 0.57729 0.57729 0.00000 0.03454 7 R7 -0.00409 -0.00409 0.00000 0.04372 8 R8 -0.00300 -0.00300 0.00000 0.00623 9 R9 -0.05422 -0.05422 0.00805 0.05618 10 R10 -0.00300 -0.00300 0.00000 0.05676 11 R11 -0.00409 -0.00409 0.00000 0.05708 12 R12 0.05422 0.05422 0.00000 0.05850 13 R13 0.00000 0.00000 0.00000 0.06373 14 R14 0.00300 0.00300 0.00310 0.07432 15 R15 0.00409 0.00409 0.00000 0.07552 16 R16 -0.57729 -0.57729 0.00000 0.07785 17 A1 -0.02496 -0.02496 0.00290 0.07834 18 A2 -0.01461 -0.01461 0.00000 0.07957 19 A3 -0.02084 -0.02084 0.00000 0.08042 20 A4 0.00000 0.00000 0.00000 0.08241 21 A5 -0.00952 -0.00952 0.00067 0.08401 22 A6 0.00952 0.00952 0.00000 0.09839 23 A7 -0.11069 -0.11069 0.00000 0.12687 24 A8 0.02496 0.02496 0.00000 0.15651 25 A9 0.01461 0.01461 0.00000 0.15674 26 A10 -0.03805 -0.03805 -0.00963 0.16081 27 A11 -0.00174 -0.00174 0.00000 0.17598 28 A12 0.02084 0.02084 0.00354 0.32507 29 A13 -0.11069 -0.11069 0.00000 0.34432 30 A14 -0.00174 -0.00174 0.00000 0.34434 31 A15 -0.03805 -0.03805 0.00000 0.34434 32 A16 0.01461 0.01461 -0.00143 0.34437 33 A17 0.02496 0.02496 0.00000 0.34441 34 A18 0.02084 0.02084 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00952 0.00952 -0.00476 0.34484 37 A21 -0.00952 -0.00952 0.00000 0.34598 38 A22 -0.01461 -0.01461 0.00000 0.38601 39 A23 -0.02496 -0.02496 0.00000 0.40529 40 A24 -0.02084 -0.02084 -0.00411 0.41000 41 A25 0.11069 0.11069 0.00000 0.42180 42 A26 0.03805 0.03805 -0.02825 0.56562 43 A27 0.00174 0.00174 0.000001000.00000 44 A28 0.11069 0.11069 0.000001000.00000 45 A29 0.00174 0.00174 0.000001000.00000 46 A30 0.03805 0.03805 0.000001000.00000 47 D1 0.17075 0.17075 0.000001000.00000 48 D2 0.16972 0.16972 0.000001000.00000 49 D3 -0.00415 -0.00415 0.000001000.00000 50 D4 -0.00518 -0.00518 0.000001000.00000 51 D5 0.06014 0.06014 0.000001000.00000 52 D6 0.17075 0.17075 0.000001000.00000 53 D7 -0.00415 -0.00415 0.000001000.00000 54 D8 0.05911 0.05911 0.000001000.00000 55 D9 0.16972 0.16972 0.000001000.00000 56 D10 -0.00518 -0.00518 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01165 -0.01165 0.000001000.00000 59 D13 -0.00246 -0.00246 0.000001000.00000 60 D14 0.00246 0.00246 0.000001000.00000 61 D15 -0.00919 -0.00919 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01165 0.01165 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00919 0.00919 0.000001000.00000 66 D20 -0.06014 -0.06014 0.000001000.00000 67 D21 -0.05911 -0.05911 0.000001000.00000 68 D22 0.00415 0.00415 0.000001000.00000 69 D23 0.00518 0.00518 0.000001000.00000 70 D24 -0.17075 -0.17075 0.000001000.00000 71 D25 -0.16972 -0.16972 0.000001000.00000 72 D26 0.00415 0.00415 0.000001000.00000 73 D27 -0.17075 -0.17075 0.000001000.00000 74 D28 0.00518 0.00518 0.000001000.00000 75 D29 -0.16972 -0.16972 0.000001000.00000 76 D30 0.06014 0.06014 0.000001000.00000 77 D31 0.05911 0.05911 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01165 -0.01165 0.000001000.00000 80 D34 -0.00246 -0.00246 0.000001000.00000 81 D35 0.00246 0.00246 0.000001000.00000 82 D36 -0.00919 -0.00919 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01165 0.01165 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00919 0.00919 0.000001000.00000 87 D41 -0.06014 -0.06014 0.000001000.00000 88 D42 -0.05911 -0.05911 0.000001000.00000 RFO step: Lambda0=4.955709968D-02 Lambda=-1.30956622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06369530 RMS(Int)= 0.00228789 Iteration 2 RMS(Cart)= 0.00306198 RMS(Int)= 0.00065948 Iteration 3 RMS(Cart)= 0.00001093 RMS(Int)= 0.00065943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065943 ClnCor: largest displacement from symmetrization is 1.44D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61433 -0.01736 0.00000 -0.00893 -0.00893 2.60540 R2 2.03656 -0.00412 0.00000 -0.00440 -0.00440 2.03216 R3 2.03856 -0.00342 0.00000 -0.00405 -0.00405 2.03450 R4 2.61433 -0.01736 0.00000 -0.00895 -0.00893 2.60540 R5 2.03758 -0.00527 0.00000 -0.00052 -0.00052 2.03706 R6 4.65984 0.00808 0.00000 -0.16833 -0.16862 4.49122 R7 2.03656 -0.00412 0.00000 -0.00440 -0.00440 2.03216 R8 2.03856 -0.00342 0.00000 -0.00405 -0.00405 2.03450 R9 2.61433 -0.01736 0.00000 -0.00895 -0.00893 2.60540 R10 2.03856 -0.00342 0.00000 -0.00405 -0.00405 2.03450 R11 2.03656 -0.00412 0.00000 -0.00440 -0.00440 2.03216 R12 2.61433 -0.01736 0.00000 -0.00893 -0.00893 2.60540 R13 2.03758 -0.00527 0.00000 -0.00052 -0.00052 2.03706 R14 2.03856 -0.00342 0.00000 -0.00405 -0.00405 2.03450 R15 2.03656 -0.00412 0.00000 -0.00440 -0.00440 2.03216 R16 4.65984 0.00808 0.00000 -0.16862 -0.16862 4.49122 A1 2.11820 -0.00143 0.00000 -0.00108 -0.00104 2.11716 A2 2.08579 -0.00060 0.00000 -0.00126 -0.00038 2.08541 A3 2.00949 0.00270 0.00000 0.00963 0.00846 2.01795 A4 2.14600 0.00583 0.00000 -0.02419 -0.02502 2.12099 A5 2.06018 -0.00360 0.00000 0.00521 0.00417 2.06435 A6 2.06018 -0.00360 0.00000 0.00522 0.00417 2.06435 A7 1.55752 0.00991 0.00000 0.05978 0.06125 1.61877 A8 2.11820 -0.00143 0.00000 -0.00107 -0.00104 2.11716 A9 2.08579 -0.00060 0.00000 -0.00125 -0.00038 2.08541 A10 1.72837 0.00134 0.00000 -0.02293 -0.02388 1.70448 A11 1.78136 -0.01361 0.00000 -0.05806 -0.05855 1.72282 A12 2.00949 0.00270 0.00000 0.00964 0.00846 2.01795 A13 1.55752 0.00991 0.00000 0.05978 0.06125 1.61877 A14 1.78136 -0.01361 0.00000 -0.05806 -0.05855 1.72282 A15 1.72837 0.00134 0.00000 -0.02293 -0.02388 1.70448 A16 2.08579 -0.00060 0.00000 -0.00125 -0.00038 2.08541 A17 2.11820 -0.00143 0.00000 -0.00107 -0.00104 2.11716 A18 2.00949 0.00270 0.00000 0.00964 0.00846 2.01795 A19 2.14600 0.00583 0.00000 -0.02419 -0.02502 2.12099 A20 2.06018 -0.00360 0.00000 0.00522 0.00417 2.06435 A21 2.06018 -0.00360 0.00000 0.00521 0.00417 2.06435 A22 2.08579 -0.00060 0.00000 -0.00126 -0.00038 2.08541 A23 2.11820 -0.00143 0.00000 -0.00108 -0.00104 2.11716 A24 2.00949 0.00270 0.00000 0.00963 0.00846 2.01795 A25 1.55752 0.00991 0.00000 0.05983 0.06125 1.61877 A26 1.72837 0.00134 0.00000 -0.02291 -0.02388 1.70448 A27 1.78136 -0.01361 0.00000 -0.05806 -0.05855 1.72282 A28 1.55752 0.00991 0.00000 0.05983 0.06125 1.61877 A29 1.78136 -0.01361 0.00000 -0.05806 -0.05855 1.72282 A30 1.72837 0.00134 0.00000 -0.02291 -0.02388 1.70448 D1 -2.94055 -0.01053 0.00000 -0.10091 -0.10047 -3.04102 D2 0.40117 -0.00197 0.00000 -0.02073 -0.02063 0.38054 D3 -0.21040 -0.00802 0.00000 -0.07818 -0.07819 -0.28859 D4 3.13132 0.00054 0.00000 0.00200 0.00165 3.13297 D5 -1.59523 0.01808 0.00000 0.11082 0.11031 -1.48491 D6 2.94055 0.01053 0.00000 0.10100 0.10047 3.04102 D7 0.21040 0.00802 0.00000 0.07818 0.07819 0.28859 D8 1.34624 0.00952 0.00000 0.03064 0.03048 1.37672 D9 -0.40117 0.00197 0.00000 0.02082 0.02063 -0.38054 D10 -3.13132 -0.00054 0.00000 -0.00201 -0.00165 -3.13297 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09539 0.00028 0.00000 0.00673 0.00580 2.10119 D13 -2.12344 -0.00042 0.00000 -0.00769 -0.00752 -2.13096 D14 2.12344 0.00042 0.00000 0.00769 0.00752 2.13096 D15 -2.06435 0.00071 0.00000 0.01442 0.01332 -2.05103 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09539 -0.00028 0.00000 -0.00673 -0.00580 -2.10119 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06435 -0.00071 0.00000 -0.01442 -0.01332 2.05103 D20 1.59523 -0.01808 0.00000 -0.11082 -0.11031 1.48491 D21 -1.34624 -0.00952 0.00000 -0.03064 -0.03048 -1.37672 D22 -0.21040 -0.00802 0.00000 -0.07818 -0.07819 -0.28859 D23 3.13132 0.00054 0.00000 0.00201 0.00165 3.13297 D24 -2.94055 -0.01053 0.00000 -0.10100 -0.10047 -3.04102 D25 0.40117 -0.00197 0.00000 -0.02082 -0.02063 0.38054 D26 0.21040 0.00802 0.00000 0.07818 0.07819 0.28859 D27 2.94055 0.01053 0.00000 0.10091 0.10047 3.04102 D28 -3.13132 -0.00054 0.00000 -0.00200 -0.00165 -3.13297 D29 -0.40117 0.00197 0.00000 0.02073 0.02063 -0.38054 D30 1.59523 -0.01808 0.00000 -0.11079 -0.11031 1.48491 D31 -1.34624 -0.00952 0.00000 -0.03061 -0.03048 -1.37672 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09539 -0.00028 0.00000 -0.00673 -0.00580 -2.10119 D34 2.12344 0.00042 0.00000 0.00769 0.00752 2.13096 D35 -2.12344 -0.00042 0.00000 -0.00769 -0.00752 -2.13096 D36 2.06435 -0.00071 0.00000 -0.01442 -0.01332 2.05103 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09539 0.00028 0.00000 0.00673 0.00580 2.10119 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06435 0.00071 0.00000 0.01442 0.01332 -2.05103 D41 -1.59523 0.01808 0.00000 0.11079 0.11031 -1.48491 D42 1.34624 0.00952 0.00000 0.03061 0.03048 1.37672 Item Value Threshold Converged? Maximum Force 0.018082 0.000450 NO RMS Force 0.007685 0.000300 NO Maximum Displacement 0.166318 0.001800 NO RMS Displacement 0.064016 0.001200 NO Predicted change in Energy=-1.716742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994375 2.190097 -1.515003 2 6 0 -0.475849 0.933375 -1.744433 3 6 0 -0.780932 -0.132873 -0.925349 4 6 0 0.935975 0.417907 0.622987 5 6 0 1.336593 1.514802 -0.109942 6 6 0 0.722533 2.740877 0.033333 7 1 0 -0.828855 2.997488 -2.205766 8 1 0 0.369770 0.842933 -2.406826 9 1 0 1.953374 1.350950 -0.978706 10 1 0 0.108622 2.928287 0.897674 11 1 0 1.095144 3.614702 -0.470672 12 1 0 -1.843845 2.301940 -0.863093 13 1 0 -0.449690 -1.129089 -1.158290 14 1 0 -1.626220 -0.066546 -0.261885 15 1 0 0.326247 0.559801 1.498883 16 1 0 1.474308 -0.511875 0.576804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378716 0.000000 3 C 2.406125 1.378716 0.000000 4 C 3.381998 2.804217 2.376652 0.000000 5 C 2.804217 2.508896 2.804217 1.378716 0.000000 6 C 2.376652 2.804217 3.381998 2.406125 1.378716 7 H 1.075375 2.144296 3.382443 4.215532 3.358571 8 H 2.114495 1.077968 2.114495 3.111431 2.581051 9 H 3.111431 2.581051 3.111431 2.114495 1.077968 10 H 2.753641 3.361846 3.672250 2.657437 2.126298 11 H 2.736095 3.358571 4.215532 3.382443 2.144296 12 H 1.076613 2.126298 2.657437 3.672250 3.361846 13 H 3.382443 2.144296 1.075375 2.736095 3.358571 14 H 2.657437 2.126298 1.076613 2.753641 3.361846 15 H 3.672250 3.361846 2.753641 1.076613 2.126298 16 H 4.215532 3.358571 2.736095 1.075375 2.144296 6 7 8 9 10 6 C 0.000000 7 H 2.736095 0.000000 8 H 3.111431 2.473708 0.000000 9 H 2.114495 3.457970 2.192124 0.000000 10 H 1.076613 3.242683 3.916199 3.067883 0.000000 11 H 1.075375 2.663320 3.457970 2.473708 1.821198 12 H 2.753641 1.821198 3.067883 3.916199 2.702728 13 H 4.215532 4.274297 2.473708 3.457970 4.582685 14 H 3.672250 3.715208 3.067883 3.916199 3.650107 15 H 2.657437 4.582685 3.916199 3.067883 2.453271 16 H 3.382443 5.036158 3.457970 2.473708 3.715208 11 12 13 14 15 11 H 0.000000 12 H 3.242683 0.000000 13 H 5.036158 3.715208 0.000000 14 H 4.582685 2.453271 1.821198 0.000000 15 H 3.715208 3.650107 3.242683 2.702728 0.000000 16 H 4.274297 4.582685 2.663320 3.242683 1.821198 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 -1.203063 1.188326 -0.202434 2 6 0 0.000000 1.254448 0.467735 3 6 0 1.203063 1.188326 -0.202434 4 6 0 1.203063 -1.188326 -0.202434 5 6 0 0.000000 -1.254448 0.467735 6 6 0 -1.203063 -1.188326 -0.202434 7 1 0 -2.137148 1.331660 0.310762 8 1 0 0.000000 1.096062 1.534004 9 1 0 0.000000 -1.096062 1.534004 10 1 0 -1.226636 -1.351364 -1.266369 11 1 0 -2.137148 -1.331660 0.310762 12 1 0 -1.226636 1.351364 -1.266369 13 1 0 2.137148 1.331660 0.310762 14 1 0 1.226636 1.351364 -1.266369 15 1 0 1.226636 -1.351364 -1.266369 16 1 0 2.137148 -1.331660 0.310762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4819107 3.5769041 2.3350398 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 226.6829788745 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) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (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) = -231.577937900 A.U. after 10 cycles Convg = 0.9736D-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 0.012034133 -0.001582675 0.001785598 2 6 -0.030426118 -0.004355344 -0.006144441 3 6 0.011496014 0.004273855 0.000298997 4 6 -0.002215293 -0.000124700 -0.012066089 5 6 0.008572696 0.008155384 0.029025341 6 6 -0.001677174 -0.005981230 -0.010579487 7 1 0.002985321 -0.001341136 0.002762813 8 1 -0.008640994 -0.002006530 -0.004776948 9 1 0.005546174 0.002544681 0.008017277 10 1 -0.000085649 -0.000663380 -0.002356869 11 1 -0.002282061 -0.003030900 -0.001987400 12 1 0.002444299 0.000148222 -0.000075320 13 1 0.002588498 0.002977615 0.001666555 14 1 0.002434493 0.000254945 -0.000102410 15 1 -0.000095455 -0.000556657 -0.002383959 16 1 -0.002678883 0.001287851 -0.003083657 ------------------------------------------------------------------- Cartesian Forces: Max 0.030426118 RMS 0.007729013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013592563 RMS 0.005273336 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 --- 0.00611 0.01127 0.01719 0.01964 0.02323 Eigenvalues --- 0.03672 0.04267 0.04609 0.05670 0.05771 Eigenvalues --- 0.05850 0.06050 0.06734 0.07354 0.07603 Eigenvalues --- 0.07718 0.07785 0.07871 0.07908 0.08505 Eigenvalues --- 0.08735 0.09405 0.13380 0.15332 0.15367 Eigenvalues --- 0.16179 0.17836 0.32444 0.34434 0.34434 Eigenvalues --- 0.34434 0.34437 0.34442 0.34442 0.34442 Eigenvalues --- 0.34491 0.34598 0.38549 0.40435 0.41161 Eigenvalues --- 0.42613 0.563901000.000001000.000001000.00000 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 0.22143 0.22143 0.21942 0.21942 0.21942 D15 D37 D16 D33 D17 1 0.21942 0.21742 0.21742 0.20789 0.20789 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9393 Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.00024 0.00000 0.04267 2 R2 0.00409 0.00000 -0.02447 0.01127 3 R3 0.00300 0.00000 0.00000 0.01719 4 R4 -0.05419 -0.00024 0.00000 0.01964 5 R5 0.00000 0.00000 0.00646 0.02323 6 R6 0.57737 0.46953 0.00000 0.03672 7 R7 -0.00409 0.00000 0.00000 0.00611 8 R8 -0.00300 0.00000 0.00000 0.04609 9 R9 -0.05419 -0.00024 0.00000 0.05670 10 R10 -0.00300 0.00000 0.00000 0.05771 11 R11 -0.00409 0.00000 -0.01120 0.05850 12 R12 0.05419 0.00024 0.00000 0.06050 13 R13 0.00000 0.00000 0.00000 0.06734 14 R14 0.00300 0.00000 -0.00538 0.07354 15 R15 0.00409 0.00000 0.00000 0.07603 16 R16 -0.57737 -0.46953 0.00000 0.07718 17 A1 -0.02604 0.00287 0.00000 0.07785 18 A2 -0.01232 -0.03547 -0.00149 0.07871 19 A3 -0.01901 -0.02996 0.00000 0.07908 20 A4 0.00000 0.00000 0.00000 0.08505 21 A5 -0.00952 0.01037 0.00170 0.08735 22 A6 0.00952 -0.01037 0.00000 0.09405 23 A7 -0.10993 -0.09021 0.00000 0.13380 24 A8 0.02604 -0.00287 0.00000 0.15332 25 A9 0.01232 0.03547 0.00000 0.15367 26 A10 -0.03798 -0.10455 -0.01265 0.16179 27 A11 -0.00238 0.03000 0.00000 0.17836 28 A12 0.01901 0.02996 0.00764 0.32444 29 A13 -0.10993 -0.09021 0.00000 0.34434 30 A14 -0.00238 0.03000 0.00000 0.34434 31 A15 -0.03798 -0.10455 0.00000 0.34434 32 A16 0.01232 0.03547 -0.00143 0.34437 33 A17 0.02604 -0.00287 0.00000 0.34442 34 A18 0.01901 0.02996 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00952 -0.01037 -0.00571 0.34491 37 A21 -0.00952 0.01037 0.00000 0.34598 38 A22 -0.01232 -0.03547 0.00000 0.38549 39 A23 -0.02604 0.00287 0.00000 0.40435 40 A24 -0.01901 -0.02996 0.00148 0.41161 41 A25 0.10993 0.09021 0.00000 0.42613 42 A26 0.03798 0.10455 -0.03731 0.56390 43 A27 0.00238 -0.03000 0.000001000.00000 44 A28 0.10993 0.09021 0.000001000.00000 45 A29 0.00238 -0.03000 0.000001000.00000 46 A30 0.03798 0.10455 0.000001000.00000 47 D1 0.17096 0.23097 0.000001000.00000 48 D2 0.16949 0.23258 0.000001000.00000 49 D3 -0.00396 0.03802 0.000001000.00000 50 D4 -0.00544 0.03963 0.000001000.00000 51 D5 0.06131 0.05031 0.000001000.00000 52 D6 0.17096 0.23097 0.000001000.00000 53 D7 -0.00396 0.03802 0.000001000.00000 54 D8 0.05984 0.05191 0.000001000.00000 55 D9 0.16949 0.23258 0.000001000.00000 56 D10 -0.00544 0.03963 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01037 0.02206 0.000001000.00000 59 D13 -0.00041 0.03471 0.000001000.00000 60 D14 0.00041 -0.03471 0.000001000.00000 61 D15 -0.00996 -0.01265 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01037 -0.02206 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00996 0.01265 0.000001000.00000 66 D20 -0.06131 -0.05031 0.000001000.00000 67 D21 -0.05984 -0.05191 0.000001000.00000 68 D22 0.00396 -0.03802 0.000001000.00000 69 D23 0.00544 -0.03963 0.000001000.00000 70 D24 -0.17096 -0.23097 0.000001000.00000 71 D25 -0.16949 -0.23258 0.000001000.00000 72 D26 0.00396 -0.03802 0.000001000.00000 73 D27 -0.17096 -0.23097 0.000001000.00000 74 D28 0.00544 -0.03963 0.000001000.00000 75 D29 -0.16949 -0.23258 0.000001000.00000 76 D30 0.06131 0.05031 0.000001000.00000 77 D31 0.05984 0.05191 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01037 0.02206 0.000001000.00000 80 D34 -0.00041 0.03471 0.000001000.00000 81 D35 0.00041 -0.03471 0.000001000.00000 82 D36 -0.00996 -0.01265 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01037 -0.02206 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00996 0.01265 0.000001000.00000 87 D41 -0.06131 -0.05031 0.000001000.00000 88 D42 -0.05984 -0.05191 0.000001000.00000 RFO step: Lambda0=4.266712784D-02 Lambda=-2.34936116D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.06139008 RMS(Int)= 0.00192793 Iteration 2 RMS(Cart)= 0.00285236 RMS(Int)= 0.00040611 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00040608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040608 ClnCor: largest displacement from symmetrization is 7.59D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60540 -0.00818 0.00000 0.00062 0.00062 2.60601 R2 2.03216 -0.00232 0.00000 -0.00333 -0.00333 2.02883 R3 2.03450 -0.00196 0.00000 -0.00308 -0.00308 2.03142 R4 2.60540 -0.00818 0.00000 0.00062 0.00062 2.60601 R5 2.03706 -0.00367 0.00000 0.00012 0.00012 2.03718 R6 4.49122 0.00352 0.00000 -0.17447 -0.17447 4.31675 R7 2.03216 -0.00232 0.00000 -0.00333 -0.00333 2.02883 R8 2.03450 -0.00196 0.00000 -0.00308 -0.00308 2.03142 R9 2.60540 -0.00818 0.00000 0.00062 0.00062 2.60601 R10 2.03450 -0.00196 0.00000 -0.00308 -0.00308 2.03142 R11 2.03216 -0.00232 0.00000 -0.00333 -0.00333 2.02883 R12 2.60540 -0.00818 0.00000 0.00062 0.00062 2.60601 R13 2.03706 -0.00367 0.00000 0.00012 0.00012 2.03718 R14 2.03450 -0.00196 0.00000 -0.00308 -0.00308 2.03142 R15 2.03216 -0.00232 0.00000 -0.00333 -0.00333 2.02883 R16 4.49122 0.00352 0.00000 -0.17447 -0.17447 4.31675 A1 2.11716 -0.00109 0.00000 -0.00131 -0.00166 2.11550 A2 2.08541 -0.00013 0.00000 -0.00104 -0.00005 2.08537 A3 2.01795 0.00132 0.00000 0.00328 0.00264 2.02059 A4 2.12099 0.00617 0.00000 -0.01021 -0.01073 2.11025 A5 2.06435 -0.00372 0.00000 -0.00227 -0.00285 2.06150 A6 2.06435 -0.00372 0.00000 -0.00227 -0.00285 2.06150 A7 1.61877 0.00722 0.00000 0.05911 0.05921 1.67799 A8 2.11716 -0.00109 0.00000 -0.00131 -0.00166 2.11550 A9 2.08541 -0.00013 0.00000 -0.00104 -0.00005 2.08537 A10 1.70448 0.00213 0.00000 -0.00600 -0.00630 1.69818 A11 1.72282 -0.01005 0.00000 -0.05843 -0.05852 1.66430 A12 2.01795 0.00132 0.00000 0.00328 0.00264 2.02059 A13 1.61877 0.00722 0.00000 0.05911 0.05921 1.67799 A14 1.72282 -0.01005 0.00000 -0.05843 -0.05852 1.66430 A15 1.70448 0.00213 0.00000 -0.00600 -0.00630 1.69818 A16 2.08541 -0.00013 0.00000 -0.00104 -0.00005 2.08537 A17 2.11716 -0.00109 0.00000 -0.00131 -0.00166 2.11550 A18 2.01795 0.00132 0.00000 0.00328 0.00264 2.02059 A19 2.12099 0.00617 0.00000 -0.01021 -0.01073 2.11025 A20 2.06435 -0.00372 0.00000 -0.00227 -0.00285 2.06150 A21 2.06435 -0.00372 0.00000 -0.00227 -0.00285 2.06150 A22 2.08541 -0.00013 0.00000 -0.00104 -0.00005 2.08537 A23 2.11716 -0.00109 0.00000 -0.00131 -0.00166 2.11550 A24 2.01795 0.00132 0.00000 0.00328 0.00264 2.02059 A25 1.61877 0.00722 0.00000 0.05911 0.05921 1.67799 A26 1.70448 0.00213 0.00000 -0.00600 -0.00630 1.69818 A27 1.72282 -0.01005 0.00000 -0.05843 -0.05852 1.66430 A28 1.61877 0.00722 0.00000 0.05911 0.05921 1.67799 A29 1.72282 -0.01005 0.00000 -0.05843 -0.05852 1.66430 A30 1.70448 0.00213 0.00000 -0.00600 -0.00630 1.69818 D1 -3.04102 -0.00672 0.00000 -0.07539 -0.07530 -3.11632 D2 0.38054 -0.00088 0.00000 -0.01482 -0.01481 0.36573 D3 -0.28859 -0.00614 0.00000 -0.07191 -0.07193 -0.36051 D4 3.13297 -0.00030 0.00000 -0.01133 -0.01144 3.12153 D5 -1.48491 0.01359 0.00000 0.10520 0.10511 -1.37981 D6 3.04102 0.00672 0.00000 0.07539 0.07530 3.11632 D7 0.28859 0.00614 0.00000 0.07191 0.07193 0.36051 D8 1.37672 0.00775 0.00000 0.04462 0.04462 1.42133 D9 -0.38054 0.00088 0.00000 0.01482 0.01481 -0.36573 D10 -3.13297 0.00030 0.00000 0.01133 0.01144 -3.12153 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10119 -0.00012 0.00000 0.00259 0.00161 2.10280 D13 -2.13096 -0.00056 0.00000 -0.00898 -0.00932 -2.14028 D14 2.13096 0.00056 0.00000 0.00898 0.00932 2.14028 D15 -2.05103 0.00044 0.00000 0.01157 0.01093 -2.04010 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10119 0.00012 0.00000 -0.00259 -0.00161 -2.10280 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05103 -0.00044 0.00000 -0.01157 -0.01093 2.04010 D20 1.48491 -0.01359 0.00000 -0.10520 -0.10511 1.37981 D21 -1.37672 -0.00775 0.00000 -0.04462 -0.04462 -1.42133 D22 -0.28859 -0.00614 0.00000 -0.07191 -0.07193 -0.36051 D23 3.13297 -0.00030 0.00000 -0.01133 -0.01144 3.12153 D24 -3.04102 -0.00672 0.00000 -0.07539 -0.07530 -3.11632 D25 0.38054 -0.00088 0.00000 -0.01482 -0.01481 0.36573 D26 0.28859 0.00614 0.00000 0.07191 0.07193 0.36051 D27 3.04102 0.00672 0.00000 0.07539 0.07530 3.11632 D28 -3.13297 0.00030 0.00000 0.01133 0.01144 -3.12153 D29 -0.38054 0.00088 0.00000 0.01482 0.01481 -0.36573 D30 1.48491 -0.01359 0.00000 -0.10520 -0.10511 1.37981 D31 -1.37672 -0.00775 0.00000 -0.04462 -0.04462 -1.42133 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10119 0.00012 0.00000 -0.00259 -0.00161 -2.10280 D34 2.13096 0.00056 0.00000 0.00898 0.00932 2.14028 D35 -2.13096 -0.00056 0.00000 -0.00898 -0.00932 -2.14028 D36 2.05103 -0.00044 0.00000 -0.01157 -0.01093 2.04010 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10119 -0.00012 0.00000 0.00259 0.00161 2.10280 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05103 0.00044 0.00000 0.01157 0.01093 -2.04010 D41 -1.48491 0.01359 0.00000 0.10520 0.10511 -1.37981 D42 1.37672 0.00775 0.00000 0.04462 0.04462 1.42133 Item Value Threshold Converged? Maximum Force 0.013593 0.000450 NO RMS Force 0.005273 0.000300 NO Maximum Displacement 0.153636 0.001800 NO RMS Displacement 0.061399 0.001200 NO Predicted change in Energy=-1.192426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958222 2.197126 -1.486735 2 6 0 -0.503152 0.925525 -1.765475 3 6 0 -0.745374 -0.119379 -0.898721 4 6 0 0.904839 0.410006 0.589468 5 6 0 1.360222 1.523291 -0.085053 6 6 0 0.691990 2.726511 0.001454 7 1 0 -0.792344 3.009347 -2.168953 8 1 0 0.296167 0.817418 -2.480703 9 1 0 2.034674 1.375127 -0.912888 10 1 0 0.028276 2.904848 0.828054 11 1 0 1.054926 3.601947 -0.503055 12 1 0 -1.766952 2.328943 -0.790912 13 1 0 -0.413324 -1.115664 -1.121875 14 1 0 -1.549050 -0.042555 -0.188939 15 1 0 0.246178 0.533350 1.430027 16 1 0 1.433946 -0.523064 0.544024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379042 0.000000 3 C 2.399429 1.379042 0.000000 4 C 3.312917 2.791765 2.284328 0.000000 5 C 2.791765 2.579400 2.791765 1.379042 0.000000 6 C 2.284328 2.791765 3.312917 2.399429 1.379042 7 H 1.073611 2.142135 3.377073 4.152817 3.344330 8 H 2.113069 1.078030 2.113069 3.156329 2.714702 9 H 3.156329 2.714702 3.156329 2.113069 1.078030 10 H 2.613867 3.305530 3.567385 2.655094 2.125217 11 H 2.644601 3.344330 4.152817 3.377073 2.142135 12 H 1.074983 2.125217 2.655094 3.567385 3.305530 13 H 3.377073 2.142135 1.073611 2.644601 3.344330 14 H 2.655094 2.125217 1.074983 2.613867 3.305530 15 H 3.567385 3.305530 2.613867 1.074983 2.125217 16 H 4.152817 3.344330 2.644601 1.073611 2.142135 6 7 8 9 10 6 C 0.000000 7 H 2.644601 0.000000 8 H 3.156329 2.467103 0.000000 9 H 2.113069 3.498629 2.406551 0.000000 10 H 1.074983 3.109082 3.921352 3.065381 0.000000 11 H 1.073611 2.557108 3.498629 2.467103 1.819837 12 H 2.613867 1.819837 3.065381 3.921352 2.485068 13 H 4.152817 4.272675 2.467103 3.498629 4.490184 14 H 3.567385 3.715799 3.065381 3.921352 3.494197 15 H 2.655094 4.490184 3.921352 3.065381 2.456390 16 H 3.377073 4.979412 3.498629 2.467103 3.715799 11 12 13 14 15 11 H 0.000000 12 H 3.109082 0.000000 13 H 4.979412 3.715799 0.000000 14 H 4.490184 2.456390 1.819837 0.000000 15 H 3.715799 3.494197 3.109082 2.485068 0.000000 16 H 4.272675 4.490184 2.557108 3.109082 1.819837 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 -1.199715 1.142164 -0.199784 2 6 0 0.000000 1.289700 0.464049 3 6 0 1.199715 1.142164 -0.199784 4 6 0 1.199715 -1.142164 -0.199784 5 6 0 0.000000 -1.289700 0.464049 6 6 0 -1.199715 -1.142164 -0.199784 7 1 0 -2.136337 1.278554 0.306946 8 1 0 0.000000 1.203276 1.538609 9 1 0 0.000000 -1.203276 1.538609 10 1 0 -1.228195 -1.242534 -1.269692 11 1 0 -2.136337 -1.278554 0.306946 12 1 0 -1.228195 1.242534 -1.269692 13 1 0 2.136337 1.278554 0.306946 14 1 0 1.228195 1.242534 -1.269692 15 1 0 1.228195 -1.242534 -1.269692 16 1 0 2.136337 -1.278554 0.306946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5004949 3.6889723 2.3857005 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 228.1040309262 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) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (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) = -231.589645436 A.U. after 10 cycles Convg = 0.8503D-08 -V/T = 2.0019 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 0.011813932 -0.000687937 0.001705046 2 6 -0.022245062 -0.002324342 -0.001104595 3 6 0.011436036 0.003424834 0.000661074 4 6 -0.002269202 -0.000971774 -0.011698538 5 6 0.002790990 0.005707165 0.021473335 6 6 -0.001891306 -0.005084545 -0.010654566 7 1 0.000883520 -0.000991815 0.000459342 8 1 -0.007199263 -0.001575938 -0.003602491 9 1 0.004233464 0.002091654 0.006707733 10 1 0.000788653 0.000152877 -0.000413937 11 1 -0.000138918 -0.001319811 -0.000462710 12 1 0.000303940 -0.000002618 -0.000851059 13 1 0.000679761 0.001225765 -0.000103561 14 1 0.000335710 -0.000348390 -0.000763290 15 1 0.000820423 -0.000192895 -0.000326168 16 1 -0.000342678 0.000897769 -0.001025614 ------------------------------------------------------------------- Cartesian Forces: Max 0.022245062 RMS 0.005986927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009850822 RMS 0.003735095 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 --- 0.00604 0.01497 0.01632 0.01991 0.02396 Eigenvalues --- 0.03849 0.04211 0.04871 0.05562 0.05807 Eigenvalues --- 0.06147 0.06158 0.06801 0.07112 0.07238 Eigenvalues --- 0.07886 0.07914 0.07921 0.07975 0.08807 Eigenvalues --- 0.08970 0.09017 0.14147 0.15061 0.15077 Eigenvalues --- 0.16196 0.18207 0.32321 0.34434 0.34434 Eigenvalues --- 0.34434 0.34438 0.34442 0.34442 0.34442 Eigenvalues --- 0.34496 0.34598 0.38490 0.40398 0.41079 Eigenvalues --- 0.42536 0.560741000.000001000.000001000.00000 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 0.22015 0.22015 0.21804 0.21804 0.21804 D15 D37 D16 D33 D17 1 0.21804 0.21593 0.21593 0.20863 0.20863 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9153 Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.00045 0.00000 0.04211 2 R2 0.00409 0.00000 -0.01802 0.01497 3 R3 0.00300 0.00000 0.00000 0.01632 4 R4 -0.05409 -0.00045 0.00000 0.01991 5 R5 0.00000 0.00000 0.00636 0.02396 6 R6 0.57839 0.44700 0.00000 0.03849 7 R7 -0.00409 0.00000 0.00000 0.00604 8 R8 -0.00300 0.00000 0.00000 0.04871 9 R9 -0.05409 -0.00045 0.00000 0.05562 10 R10 -0.00300 0.00000 0.00000 0.05807 11 R11 -0.00409 0.00000 -0.00649 0.06147 12 R12 0.05409 0.00045 0.00000 0.06158 13 R13 0.00000 0.00000 0.00000 0.06801 14 R14 0.00300 0.00000 -0.00385 0.07112 15 R15 0.00409 0.00000 0.00000 0.07238 16 R16 -0.57839 -0.44700 0.00000 0.07886 17 A1 -0.02880 0.01723 0.00000 0.07914 18 A2 -0.01050 -0.04232 0.00000 0.07921 19 A3 -0.01771 -0.03463 0.00064 0.07975 20 A4 0.00000 0.00000 0.00000 0.08807 21 A5 -0.00912 0.01288 0.00000 0.08970 22 A6 0.00912 -0.01288 0.00110 0.09017 23 A7 -0.10938 -0.08624 0.00000 0.14147 24 A8 0.02880 -0.01723 0.00000 0.15061 25 A9 0.01050 0.04232 0.00000 0.15077 26 A10 -0.03864 -0.10650 -0.00869 0.16196 27 A11 -0.00216 0.03639 0.00000 0.18207 28 A12 0.01771 0.03463 0.00585 0.32321 29 A13 -0.10938 -0.08624 0.00000 0.34434 30 A14 -0.00216 0.03639 0.00000 0.34434 31 A15 -0.03864 -0.10650 0.00000 0.34434 32 A16 0.01050 0.04232 -0.00049 0.34438 33 A17 0.02880 -0.01723 0.00000 0.34442 34 A18 0.01771 0.03463 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00912 -0.01288 -0.00234 0.34496 37 A21 -0.00912 0.01288 0.00000 0.34598 38 A22 -0.01050 -0.04232 0.00000 0.38490 39 A23 -0.02880 0.01723 0.00000 0.40398 40 A24 -0.01771 -0.03463 0.00278 0.41079 41 A25 0.10938 0.08624 0.00000 0.42536 42 A26 0.03864 0.10650 0.02609 0.56074 43 A27 0.00216 -0.03639 0.000001000.00000 44 A28 0.10938 0.08624 0.000001000.00000 45 A29 0.00216 -0.03639 0.000001000.00000 46 A30 0.03864 0.10650 0.000001000.00000 47 D1 0.17045 0.23491 0.000001000.00000 48 D2 0.16872 0.23735 0.000001000.00000 49 D3 -0.00424 0.04813 0.000001000.00000 50 D4 -0.00596 0.05056 0.000001000.00000 51 D5 0.06087 0.04799 0.000001000.00000 52 D6 0.17045 0.23491 0.000001000.00000 53 D7 -0.00424 0.04813 0.000001000.00000 54 D8 0.05915 0.05043 0.000001000.00000 55 D9 0.16872 0.23735 0.000001000.00000 56 D10 -0.00596 0.05056 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00851 0.03489 0.000001000.00000 59 D13 0.00262 0.05914 0.000001000.00000 60 D14 -0.00262 -0.05914 0.000001000.00000 61 D15 -0.01112 -0.02425 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00851 -0.03489 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01112 0.02425 0.000001000.00000 66 D20 -0.06087 -0.04799 0.000001000.00000 67 D21 -0.05915 -0.05043 0.000001000.00000 68 D22 0.00424 -0.04813 0.000001000.00000 69 D23 0.00596 -0.05056 0.000001000.00000 70 D24 -0.17045 -0.23491 0.000001000.00000 71 D25 -0.16872 -0.23735 0.000001000.00000 72 D26 0.00424 -0.04813 0.000001000.00000 73 D27 -0.17045 -0.23491 0.000001000.00000 74 D28 0.00596 -0.05056 0.000001000.00000 75 D29 -0.16872 -0.23735 0.000001000.00000 76 D30 0.06087 0.04799 0.000001000.00000 77 D31 0.05915 0.05043 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00851 0.03489 0.000001000.00000 80 D34 0.00262 0.05914 0.000001000.00000 81 D35 -0.00262 -0.05914 0.000001000.00000 82 D36 -0.01112 -0.02425 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00851 -0.03489 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01112 0.02425 0.000001000.00000 87 D41 -0.06087 -0.04799 0.000001000.00000 88 D42 -0.05915 -0.05043 0.000001000.00000 RFO step: Lambda0=4.210942035D-02 Lambda=-1.45464232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05885354 RMS(Int)= 0.00206511 Iteration 2 RMS(Cart)= 0.00307374 RMS(Int)= 0.00042702 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00042699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042699 ClnCor: largest displacement from symmetrization is 3.34D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60601 -0.00528 0.00000 -0.00003 -0.00003 2.60598 R2 2.02883 -0.00091 0.00000 -0.00130 -0.00130 2.02753 R3 2.03142 -0.00078 0.00000 -0.00125 -0.00125 2.03017 R4 2.60601 -0.00528 0.00000 -0.00003 -0.00003 2.60598 R5 2.03718 -0.00279 0.00000 0.00076 0.00076 2.03794 R6 4.31675 0.00276 0.00000 -0.17852 -0.17851 4.13824 R7 2.02883 -0.00091 0.00000 -0.00130 -0.00130 2.02753 R8 2.03142 -0.00078 0.00000 -0.00125 -0.00125 2.03017 R9 2.60601 -0.00528 0.00000 -0.00003 -0.00003 2.60598 R10 2.03142 -0.00078 0.00000 -0.00125 -0.00125 2.03017 R11 2.02883 -0.00091 0.00000 -0.00130 -0.00130 2.02753 R12 2.60601 -0.00528 0.00000 -0.00003 -0.00003 2.60598 R13 2.03718 -0.00279 0.00000 0.00076 0.00076 2.03794 R14 2.03142 -0.00078 0.00000 -0.00125 -0.00125 2.03017 R15 2.02883 -0.00091 0.00000 -0.00130 -0.00130 2.02753 R16 4.31675 0.00276 0.00000 -0.17851 -0.17851 4.13824 A1 2.11550 -0.00108 0.00000 -0.00552 -0.00664 2.10887 A2 2.08537 -0.00007 0.00000 -0.00355 -0.00280 2.08256 A3 2.02059 0.00061 0.00000 -0.00176 -0.00186 2.01874 A4 2.11025 0.00462 0.00000 -0.01132 -0.01183 2.09843 A5 2.06150 -0.00279 0.00000 -0.00201 -0.00240 2.05910 A6 2.06150 -0.00279 0.00000 -0.00201 -0.00240 2.05910 A7 1.67799 0.00485 0.00000 0.06138 0.06103 1.73902 A8 2.11550 -0.00108 0.00000 -0.00552 -0.00664 2.10887 A9 2.08537 -0.00007 0.00000 -0.00355 -0.00280 2.08256 A10 1.69818 0.00278 0.00000 0.01211 0.01207 1.71024 A11 1.66430 -0.00648 0.00000 -0.04747 -0.04727 1.61703 A12 2.02059 0.00061 0.00000 -0.00176 -0.00186 2.01874 A13 1.67799 0.00485 0.00000 0.06138 0.06103 1.73902 A14 1.66430 -0.00648 0.00000 -0.04747 -0.04727 1.61703 A15 1.69818 0.00278 0.00000 0.01211 0.01207 1.71024 A16 2.08537 -0.00007 0.00000 -0.00355 -0.00280 2.08256 A17 2.11550 -0.00108 0.00000 -0.00552 -0.00664 2.10887 A18 2.02059 0.00061 0.00000 -0.00176 -0.00186 2.01874 A19 2.11025 0.00462 0.00000 -0.01132 -0.01183 2.09843 A20 2.06150 -0.00279 0.00000 -0.00201 -0.00240 2.05910 A21 2.06150 -0.00279 0.00000 -0.00201 -0.00240 2.05910 A22 2.08537 -0.00007 0.00000 -0.00355 -0.00280 2.08256 A23 2.11550 -0.00108 0.00000 -0.00552 -0.00664 2.10887 A24 2.02059 0.00061 0.00000 -0.00176 -0.00186 2.01874 A25 1.67799 0.00485 0.00000 0.06138 0.06103 1.73902 A26 1.69818 0.00278 0.00000 0.01211 0.01207 1.71024 A27 1.66430 -0.00648 0.00000 -0.04747 -0.04727 1.61703 A28 1.67799 0.00485 0.00000 0.06138 0.06103 1.73902 A29 1.66430 -0.00648 0.00000 -0.04747 -0.04727 1.61703 A30 1.69818 0.00278 0.00000 0.01211 0.01207 1.71024 D1 -3.11632 -0.00367 0.00000 -0.05638 -0.05651 3.11036 D2 0.36573 0.00008 0.00000 -0.00548 -0.00560 0.36013 D3 -0.36051 -0.00515 0.00000 -0.08922 -0.08920 -0.44972 D4 3.12153 -0.00140 0.00000 -0.03832 -0.03829 3.08324 D5 -1.37981 0.00985 0.00000 0.10902 0.10901 -1.27079 D6 3.11632 0.00367 0.00000 0.05637 0.05651 -3.11036 D7 0.36051 0.00515 0.00000 0.08922 0.08920 0.44972 D8 1.42133 0.00611 0.00000 0.05812 0.05810 1.47943 D9 -0.36573 -0.00008 0.00000 0.00548 0.00560 -0.36013 D10 -3.12153 0.00140 0.00000 0.03832 0.03829 -3.08324 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10280 -0.00040 0.00000 -0.00160 -0.00249 2.10031 D13 -2.14028 -0.00055 0.00000 -0.01042 -0.01138 -2.15166 D14 2.14028 0.00055 0.00000 0.01042 0.01138 2.15166 D15 -2.04010 0.00014 0.00000 0.00882 0.00890 -2.03121 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10280 0.00040 0.00000 0.00160 0.00249 -2.10031 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04010 -0.00014 0.00000 -0.00882 -0.00890 2.03121 D20 1.37981 -0.00985 0.00000 -0.10902 -0.10901 1.27079 D21 -1.42133 -0.00611 0.00000 -0.05812 -0.05810 -1.47943 D22 -0.36051 -0.00515 0.00000 -0.08922 -0.08920 -0.44972 D23 3.12153 -0.00140 0.00000 -0.03832 -0.03829 3.08324 D24 -3.11632 -0.00367 0.00000 -0.05637 -0.05651 3.11036 D25 0.36573 0.00008 0.00000 -0.00548 -0.00560 0.36013 D26 0.36051 0.00515 0.00000 0.08922 0.08920 0.44972 D27 3.11632 0.00367 0.00000 0.05638 0.05651 -3.11036 D28 -3.12153 0.00140 0.00000 0.03832 0.03829 -3.08324 D29 -0.36573 -0.00008 0.00000 0.00548 0.00560 -0.36013 D30 1.37981 -0.00985 0.00000 -0.10902 -0.10901 1.27079 D31 -1.42133 -0.00611 0.00000 -0.05812 -0.05810 -1.47943 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10280 0.00040 0.00000 0.00160 0.00249 -2.10031 D34 2.14028 0.00055 0.00000 0.01042 0.01138 2.15166 D35 -2.14028 -0.00055 0.00000 -0.01042 -0.01138 -2.15166 D36 2.04010 -0.00014 0.00000 -0.00882 -0.00890 2.03121 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10280 -0.00040 0.00000 -0.00160 -0.00249 2.10031 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04010 0.00014 0.00000 0.00882 0.00890 -2.03121 D41 -1.37981 0.00985 0.00000 0.10902 0.10901 -1.27079 D42 1.42133 0.00611 0.00000 0.05812 0.05810 1.47943 Item Value Threshold Converged? Maximum Force 0.009851 0.000450 NO RMS Force 0.003735 0.000300 NO Maximum Displacement 0.175931 0.001800 NO RMS Displacement 0.058723 0.001200 NO Predicted change in Energy=-8.072520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920225 2.203546 -1.458653 2 6 0 -0.537169 0.918532 -1.780710 3 6 0 -0.708096 -0.105130 -0.872626 4 6 0 0.873875 0.402362 0.554021 5 6 0 1.378392 1.533039 -0.053225 6 6 0 0.661745 2.711039 -0.032005 7 1 0 -0.765585 3.012159 -2.146686 8 1 0 0.203068 0.790158 -2.554395 9 1 0 2.117238 1.404219 -0.828165 10 1 0 -0.041088 2.885062 0.761661 11 1 0 1.031854 3.588773 -0.525726 12 1 0 -1.694800 2.354555 -0.729684 13 1 0 -0.387472 -1.102974 -1.102115 14 1 0 -1.476309 -0.023357 -0.126083 15 1 0 0.177403 0.507150 1.365262 16 1 0 1.409967 -0.526360 0.518846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379027 0.000000 3 C 2.391320 1.379027 0.000000 4 C 3.242517 2.776409 2.189863 0.000000 5 C 2.776409 2.651641 2.776409 1.379027 0.000000 6 C 2.189863 2.776409 3.242517 2.391320 1.379027 7 H 1.072920 2.137612 3.368089 4.097888 3.341708 8 H 2.111897 1.078434 2.111897 3.203533 2.861662 9 H 3.203533 2.861662 3.203533 2.111897 1.078434 10 H 2.483373 3.252229 3.472326 2.654067 2.122953 11 H 2.569011 3.341708 4.097888 3.368089 2.137612 12 H 1.074321 2.122953 2.654067 3.472326 3.252229 13 H 3.368089 2.137612 1.072920 2.569011 3.341708 14 H 2.654067 2.122953 1.074321 2.483373 3.252229 15 H 3.472326 3.252229 2.483373 1.074321 2.122953 16 H 4.097888 3.341708 2.569011 1.072920 2.137612 6 7 8 9 10 6 C 0.000000 7 H 2.569011 0.000000 8 H 3.203533 2.458008 0.000000 9 H 2.111897 3.554523 2.649714 0.000000 10 H 1.074321 2.999922 3.929945 3.062485 0.000000 11 H 1.072920 2.488128 3.554523 2.458008 1.817630 12 H 2.483373 1.817630 3.062485 3.929945 2.289173 13 H 4.097888 4.262442 2.458008 3.554523 4.415663 14 H 3.472326 3.715147 3.062485 3.929945 3.362566 15 H 2.654067 4.415663 3.929945 3.062485 2.463034 16 H 3.368089 4.935504 3.554523 2.458008 3.715147 11 12 13 14 15 11 H 0.000000 12 H 2.999922 0.000000 13 H 4.935504 3.715147 0.000000 14 H 4.415663 2.463034 1.817630 0.000000 15 H 3.715147 3.362566 2.999922 2.289173 0.000000 16 H 4.262442 4.415663 2.488128 2.999922 1.817630 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 -1.195660 1.094932 -0.194374 2 6 0 0.000000 1.325821 0.452776 3 6 0 1.195660 1.094932 -0.194374 4 6 0 1.195660 -1.094932 -0.194374 5 6 0 0.000000 -1.325821 0.452776 6 6 0 -1.195660 -1.094932 -0.194374 7 1 0 -2.131221 1.244064 0.309256 8 1 0 0.000000 1.324857 1.531210 9 1 0 0.000000 -1.324857 1.531210 10 1 0 -1.231517 -1.144586 -1.266947 11 1 0 -2.131221 -1.244064 0.309256 12 1 0 -1.231517 1.144586 -1.266947 13 1 0 2.131221 1.244064 0.309256 14 1 0 1.231517 1.144586 -1.266947 15 1 0 1.231517 -1.144586 -1.266947 16 1 0 2.131221 -1.244064 0.309256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384725 3.7969697 2.4316090 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 229.6141235560 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) (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) (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) = -231.597416897 A.U. after 10 cycles Convg = 0.8739D-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 0.008348840 0.001178800 0.000030100 2 6 -0.013033440 -0.000854164 0.001352817 3 6 0.008418045 0.000425613 0.000221287 4 6 -0.000719009 -0.002505533 -0.008018661 5 6 -0.000417263 0.003193076 0.012730296 6 6 -0.000788214 -0.001752346 -0.008209848 7 1 -0.000713492 -0.000498265 -0.000699344 8 1 -0.006067764 -0.001102681 -0.002147654 9 1 0.002656126 0.001695923 0.005719696 10 1 0.002010197 0.000850205 0.001065613 11 1 0.000856309 0.000005324 0.000716329 12 1 -0.001375623 -0.000235959 -0.001987776 13 1 -0.000757202 -0.000022558 -0.000820096 14 1 -0.001307964 -0.000972314 -0.001800862 15 1 0.002077856 0.000113849 0.001252527 16 1 0.000812600 0.000481031 0.000595577 ------------------------------------------------------------------- Cartesian Forces: Max 0.013033440 RMS 0.003934648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005858297 RMS 0.002415271 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 --- 0.00597 0.01527 0.01648 0.02019 0.02482 Eigenvalues --- 0.04020 0.04128 0.05103 0.05451 0.05950 Eigenvalues --- 0.06252 0.06426 0.06730 0.06839 0.06933 Eigenvalues --- 0.08002 0.08065 0.08102 0.08128 0.08622 Eigenvalues --- 0.09213 0.09344 0.14795 0.14805 0.15008 Eigenvalues --- 0.16281 0.18618 0.32177 0.34434 0.34434 Eigenvalues --- 0.34434 0.34438 0.34442 0.34442 0.34442 Eigenvalues --- 0.34497 0.34598 0.38461 0.40391 0.41076 Eigenvalues --- 0.42398 0.556821000.000001000.000001000.00000 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 0.21905 0.21905 0.21660 0.21660 0.21660 D40 D37 D16 D17 D33 1 0.21660 0.21414 0.21414 0.20947 0.20947 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8682 Tangent TS vect // Eig F Eigenval 1 R1 0.05386 0.00049 0.00000 0.04128 2 R2 0.00409 0.00000 0.00000 0.01527 3 R3 0.00300 0.00000 -0.01032 0.01648 4 R4 -0.05386 -0.00049 0.00000 0.02019 5 R5 0.00000 0.00000 0.00431 0.02482 6 R6 0.57960 0.40687 0.00000 0.04020 7 R7 -0.00409 0.00000 0.00000 0.00597 8 R8 -0.00300 0.00000 0.00000 0.05103 9 R9 -0.05386 -0.00049 0.00000 0.05451 10 R10 -0.00300 0.00000 0.00000 0.05950 11 R11 -0.00409 0.00000 0.00000 0.06252 12 R12 0.05386 0.00049 -0.00040 0.06426 13 R13 0.00000 0.00000 0.00000 0.06730 14 R14 0.00300 0.00000 0.00000 0.06839 15 R15 0.00409 0.00000 -0.00137 0.06933 16 R16 -0.57960 -0.40687 0.00000 0.08002 17 A1 -0.03398 0.03340 0.00000 0.08065 18 A2 -0.01047 -0.05283 0.00000 0.08102 19 A3 -0.01775 -0.04020 0.00023 0.08128 20 A4 0.00000 0.00000 0.00000 0.08622 21 A5 -0.00842 0.01517 0.00000 0.09213 22 A6 0.00842 -0.01517 0.00145 0.09344 23 A7 -0.10929 -0.07915 0.00000 0.14795 24 A8 0.03398 -0.03340 0.00000 0.14805 25 A9 0.01047 0.05283 0.00000 0.15008 26 A10 -0.03958 -0.10827 -0.00459 0.16281 27 A11 -0.00197 0.04804 0.00000 0.18618 28 A12 0.01775 0.04020 0.00547 0.32177 29 A13 -0.10929 -0.07915 0.00000 0.34434 30 A14 -0.00197 0.04804 0.00000 0.34434 31 A15 -0.03958 -0.10827 0.00000 0.34434 32 A16 0.01047 0.05283 -0.00059 0.34438 33 A17 0.03398 -0.03340 0.00000 0.34442 34 A18 0.01775 0.04020 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00842 -0.01517 -0.00071 0.34497 37 A21 -0.00842 0.01517 0.00000 0.34598 38 A22 -0.01047 -0.05283 0.00000 0.38461 39 A23 -0.03398 0.03340 0.00000 0.40391 40 A24 -0.01775 -0.04020 0.00727 0.41076 41 A25 0.10929 0.07915 0.00000 0.42398 42 A26 0.03958 0.10827 0.01671 0.55682 43 A27 0.00197 -0.04804 0.000001000.00000 44 A28 0.10929 0.07915 0.000001000.00000 45 A29 0.00197 -0.04804 0.000001000.00000 46 A30 0.03958 0.10827 0.000001000.00000 47 D1 0.16922 0.23889 0.000001000.00000 48 D2 0.16737 0.24222 0.000001000.00000 49 D3 -0.00451 0.06647 0.000001000.00000 50 D4 -0.00636 0.06980 0.000001000.00000 51 D5 0.06000 0.04345 0.000001000.00000 52 D6 0.16922 0.23889 0.000001000.00000 53 D7 -0.00451 0.06647 0.000001000.00000 54 D8 0.05815 0.04678 0.000001000.00000 55 D9 0.16737 0.24222 0.000001000.00000 56 D10 -0.00636 0.06980 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00643 0.05283 0.000001000.00000 59 D13 0.00647 0.08922 0.000001000.00000 60 D14 -0.00647 -0.08922 0.000001000.00000 61 D15 -0.01290 -0.03639 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00643 -0.05283 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01290 0.03639 0.000001000.00000 66 D20 -0.06000 -0.04345 0.000001000.00000 67 D21 -0.05815 -0.04678 0.000001000.00000 68 D22 0.00451 -0.06647 0.000001000.00000 69 D23 0.00636 -0.06980 0.000001000.00000 70 D24 -0.16922 -0.23889 0.000001000.00000 71 D25 -0.16737 -0.24222 0.000001000.00000 72 D26 0.00451 -0.06647 0.000001000.00000 73 D27 -0.16922 -0.23889 0.000001000.00000 74 D28 0.00636 -0.06980 0.000001000.00000 75 D29 -0.16737 -0.24222 0.000001000.00000 76 D30 0.06000 0.04345 0.000001000.00000 77 D31 0.05815 0.04678 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00643 0.05283 0.000001000.00000 80 D34 0.00647 0.08922 0.000001000.00000 81 D35 -0.00647 -0.08922 0.000001000.00000 82 D36 -0.01290 -0.03639 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00643 -0.05283 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01290 0.03639 0.000001000.00000 87 D41 -0.06000 -0.04345 0.000001000.00000 88 D42 -0.05815 -0.04678 0.000001000.00000 RFO step: Lambda0=4.128350468D-02 Lambda=-6.18788817D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04861446 RMS(Int)= 0.00200447 Iteration 2 RMS(Cart)= 0.00282543 RMS(Int)= 0.00065128 Iteration 3 RMS(Cart)= 0.00000594 RMS(Int)= 0.00065127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065127 ClnCor: largest displacement from symmetrization is 3.81D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60598 -0.00119 0.00000 0.00807 0.00807 2.61406 R2 2.02753 -0.00003 0.00000 0.00067 0.00067 2.02819 R3 2.03017 -0.00039 0.00000 -0.00126 -0.00126 2.02891 R4 2.60598 -0.00119 0.00000 0.00807 0.00807 2.61406 R5 2.03794 -0.00249 0.00000 0.00046 0.00046 2.03840 R6 4.13824 0.00449 0.00000 -0.16001 -0.16002 3.97823 R7 2.02753 -0.00003 0.00000 0.00067 0.00067 2.02819 R8 2.03017 -0.00039 0.00000 -0.00126 -0.00126 2.02891 R9 2.60598 -0.00119 0.00000 0.00807 0.00807 2.61406 R10 2.03017 -0.00039 0.00000 -0.00126 -0.00126 2.02891 R11 2.02753 -0.00003 0.00000 0.00067 0.00067 2.02819 R12 2.60598 -0.00119 0.00000 0.00807 0.00807 2.61406 R13 2.03794 -0.00249 0.00000 0.00046 0.00046 2.03840 R14 2.03017 -0.00039 0.00000 -0.00126 -0.00126 2.02891 R15 2.02753 -0.00003 0.00000 0.00067 0.00067 2.02819 R16 4.13824 0.00449 0.00000 -0.16002 -0.16002 3.97823 A1 2.10887 -0.00080 0.00000 -0.00914 -0.01118 2.09768 A2 2.08256 -0.00031 0.00000 -0.01015 -0.01069 2.07187 A3 2.01874 0.00005 0.00000 -0.01165 -0.01224 2.00650 A4 2.09843 0.00464 0.00000 -0.00412 -0.00475 2.09367 A5 2.05910 -0.00253 0.00000 -0.00384 -0.00385 2.05525 A6 2.05910 -0.00253 0.00000 -0.00384 -0.00385 2.05525 A7 1.73902 0.00224 0.00000 0.05659 0.05555 1.79457 A8 2.10887 -0.00080 0.00000 -0.00914 -0.01118 2.09768 A9 2.08256 -0.00031 0.00000 -0.01015 -0.01069 2.07187 A10 1.71024 0.00281 0.00000 0.02926 0.02961 1.73985 A11 1.61703 -0.00254 0.00000 -0.01186 -0.01131 1.60572 A12 2.01874 0.00005 0.00000 -0.01165 -0.01224 2.00650 A13 1.73902 0.00224 0.00000 0.05659 0.05555 1.79457 A14 1.61703 -0.00254 0.00000 -0.01186 -0.01131 1.60572 A15 1.71024 0.00281 0.00000 0.02926 0.02961 1.73985 A16 2.08256 -0.00031 0.00000 -0.01015 -0.01069 2.07187 A17 2.10887 -0.00080 0.00000 -0.00914 -0.01118 2.09768 A18 2.01874 0.00005 0.00000 -0.01165 -0.01224 2.00650 A19 2.09843 0.00464 0.00000 -0.00412 -0.00475 2.09367 A20 2.05910 -0.00253 0.00000 -0.00384 -0.00385 2.05525 A21 2.05910 -0.00253 0.00000 -0.00384 -0.00385 2.05525 A22 2.08256 -0.00031 0.00000 -0.01015 -0.01069 2.07187 A23 2.10887 -0.00080 0.00000 -0.00914 -0.01118 2.09768 A24 2.01874 0.00005 0.00000 -0.01165 -0.01224 2.00650 A25 1.73902 0.00224 0.00000 0.05659 0.05555 1.79457 A26 1.71024 0.00281 0.00000 0.02926 0.02961 1.73985 A27 1.61703 -0.00254 0.00000 -0.01186 -0.01131 1.60572 A28 1.73902 0.00224 0.00000 0.05659 0.05555 1.79457 A29 1.61703 -0.00254 0.00000 -0.01186 -0.01131 1.60572 A30 1.71024 0.00281 0.00000 0.02926 0.02961 1.73985 D1 3.11036 -0.00123 0.00000 -0.03450 -0.03514 3.07521 D2 0.36013 0.00052 0.00000 -0.00051 -0.00094 0.35919 D3 -0.44972 -0.00413 0.00000 -0.12163 -0.12136 -0.57108 D4 3.08324 -0.00238 0.00000 -0.08763 -0.08716 2.99609 D5 -1.27079 0.00586 0.00000 0.10457 0.10483 -1.16597 D6 -3.11036 0.00123 0.00000 0.03450 0.03514 -3.07521 D7 0.44972 0.00413 0.00000 0.12163 0.12136 0.57108 D8 1.47943 0.00411 0.00000 0.07058 0.07063 1.55006 D9 -0.36013 -0.00052 0.00000 0.00051 0.00094 -0.35919 D10 -3.08324 0.00238 0.00000 0.08764 0.08716 -2.99609 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10031 -0.00054 0.00000 -0.00441 -0.00488 2.09544 D13 -2.15166 -0.00061 0.00000 -0.01484 -0.01594 -2.16761 D14 2.15166 0.00061 0.00000 0.01484 0.01594 2.16761 D15 -2.03121 0.00007 0.00000 0.01043 0.01107 -2.02014 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10031 0.00054 0.00000 0.00441 0.00488 -2.09544 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03121 -0.00007 0.00000 -0.01043 -0.01107 2.02014 D20 1.27079 -0.00586 0.00000 -0.10457 -0.10483 1.16597 D21 -1.47943 -0.00411 0.00000 -0.07058 -0.07063 -1.55006 D22 -0.44972 -0.00413 0.00000 -0.12163 -0.12136 -0.57108 D23 3.08324 -0.00238 0.00000 -0.08764 -0.08716 2.99609 D24 3.11036 -0.00123 0.00000 -0.03450 -0.03514 3.07521 D25 0.36013 0.00052 0.00000 -0.00051 -0.00094 0.35919 D26 0.44972 0.00413 0.00000 0.12163 0.12136 0.57108 D27 -3.11036 0.00123 0.00000 0.03450 0.03514 -3.07521 D28 -3.08324 0.00238 0.00000 0.08763 0.08716 -2.99609 D29 -0.36013 -0.00052 0.00000 0.00051 0.00094 -0.35919 D30 1.27079 -0.00586 0.00000 -0.10457 -0.10483 1.16597 D31 -1.47943 -0.00411 0.00000 -0.07058 -0.07063 -1.55006 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10031 0.00054 0.00000 0.00441 0.00488 -2.09544 D34 2.15166 0.00061 0.00000 0.01484 0.01594 2.16761 D35 -2.15166 -0.00061 0.00000 -0.01484 -0.01594 -2.16761 D36 2.03121 -0.00007 0.00000 -0.01043 -0.01107 2.02014 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10031 -0.00054 0.00000 -0.00441 -0.00488 2.09544 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03121 0.00007 0.00000 0.01043 0.01107 -2.02014 D41 -1.27079 0.00586 0.00000 0.10457 0.10483 -1.16597 D42 1.47943 0.00411 0.00000 0.07058 0.07063 1.55006 Item Value Threshold Converged? Maximum Force 0.005858 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.203777 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-3.798860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885027 2.214516 -1.436597 2 6 0 -0.575177 0.913082 -1.788421 3 6 0 -0.672531 -0.098143 -0.849559 4 6 0 0.848268 0.389725 0.521923 5 6 0 1.389137 1.543229 -0.016970 6 6 0 0.635772 2.702384 -0.065115 7 1 0 -0.752650 3.010867 -2.143855 8 1 0 0.095234 0.763564 -2.620128 9 1 0 2.192731 1.436436 -0.728571 10 1 0 -0.076602 2.887337 0.716577 11 1 0 1.029056 3.582434 -0.537083 12 1 0 -1.651572 2.382091 -0.703757 13 1 0 -0.375085 -1.098303 -1.100797 14 1 0 -1.430172 -0.027479 -0.092120 15 1 0 0.144797 0.477768 1.328214 16 1 0 1.406621 -0.526735 0.505975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383299 0.000000 3 C 2.395445 1.383299 0.000000 4 C 3.189039 2.763654 2.105186 0.000000 5 C 2.763654 2.719127 2.763654 1.383299 0.000000 6 C 2.105186 2.763654 3.189039 2.395445 1.383299 7 H 1.073272 2.135072 3.368615 4.066902 3.356315 8 H 2.113509 1.078676 2.113509 3.252584 3.009733 9 H 3.252584 3.009733 3.252584 2.113509 1.078676 10 H 2.396330 3.228200 3.423596 2.670457 2.119696 11 H 2.518738 3.356315 4.066902 3.368615 2.135072 12 H 1.073651 2.119696 2.670457 3.423596 3.228200 13 H 3.368615 2.135072 1.073272 2.518738 3.356315 14 H 2.670457 2.119696 1.073651 2.396330 3.228200 15 H 3.423596 3.228200 2.396330 1.073651 2.119696 16 H 4.066902 3.356315 2.518738 1.073272 2.135072 6 7 8 9 10 6 C 0.000000 7 H 2.518738 0.000000 8 H 3.252584 2.448697 0.000000 9 H 2.113509 3.627276 2.903488 0.000000 10 H 1.073651 2.941831 3.958982 3.056704 0.000000 11 H 1.073272 2.466350 3.627276 2.448697 1.810332 12 H 2.396330 1.810332 3.056704 3.958982 2.180172 13 H 4.066902 4.256266 2.448697 3.627276 4.390588 14 H 3.423596 3.728297 3.056704 3.958982 3.313954 15 H 2.670457 4.390588 3.958982 3.056704 2.495825 16 H 3.368615 4.919216 3.627276 2.448697 3.728297 11 12 13 14 15 11 H 0.000000 12 H 2.941831 0.000000 13 H 4.919216 3.728297 0.000000 14 H 4.390588 2.495825 1.810332 0.000000 15 H 3.728297 3.313954 2.941831 2.180172 0.000000 16 H 4.256266 4.390588 2.466350 2.941831 1.810332 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 1.197723 1.052593 0.186100 2 6 0 0.000000 1.359564 -0.434179 3 6 0 -1.197723 1.052593 0.186100 4 6 0 -1.197723 -1.052593 0.186100 5 6 0 0.000000 -1.359564 -0.434179 6 6 0 1.197723 -1.052593 0.186100 7 1 0 2.128133 1.233175 -0.317527 8 1 0 0.000000 1.451744 -1.508910 9 1 0 0.000000 -1.451744 -1.508910 10 1 0 1.247913 -1.090086 1.257922 11 1 0 2.128133 -1.233175 -0.317527 12 1 0 1.247913 1.090086 1.257922 13 1 0 -2.128133 1.233175 -0.317527 14 1 0 -1.247913 1.090086 1.257922 15 1 0 -1.247913 -1.090086 1.257922 16 1 0 -2.128133 -1.233175 -0.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5550944 3.8795541 2.4520355 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 230.4663276505 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) (B2) (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) = -231.601256387 A.U. after 12 cycles Convg = 0.2592D-08 -V/T = 2.0015 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 0.002130706 -0.000793237 -0.003201691 2 6 -0.004497967 0.000281743 0.002738109 3 6 0.002100507 -0.000464574 -0.003285118 4 6 0.003155835 -0.000126028 -0.002333406 5 6 -0.002474872 0.000930747 0.004562570 6 6 0.003186033 -0.000454690 -0.002249979 7 1 -0.000817569 -0.000272045 -0.000991152 8 1 -0.003957742 -0.000443459 -0.000314407 9 1 0.000617538 0.001024280 0.003811657 10 1 0.001374318 0.000865213 0.001556421 11 1 0.001059784 0.000330206 0.000701877 12 1 -0.001814814 -0.000157853 -0.001319592 13 1 -0.000808205 -0.000373952 -0.000965284 14 1 -0.001755916 -0.000798858 -0.001156881 15 1 0.001433216 0.000224208 0.001719131 16 1 0.001069148 0.000228298 0.000727745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562570 RMS 0.001916775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006520572 RMS 0.001595059 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 --- 0.00593 0.01424 0.01704 0.02037 0.02564 Eigenvalues --- 0.04019 0.04170 0.05249 0.05359 0.06184 Eigenvalues --- 0.06193 0.06385 0.06574 0.06717 0.06991 Eigenvalues --- 0.07935 0.08191 0.08235 0.08244 0.08582 Eigenvalues --- 0.09693 0.09696 0.14603 0.14639 0.15818 Eigenvalues --- 0.16398 0.19047 0.31957 0.34434 0.34434 Eigenvalues --- 0.34434 0.34439 0.34442 0.34442 0.34442 Eigenvalues --- 0.34500 0.34598 0.38454 0.40447 0.40869 Eigenvalues --- 0.42232 0.550341000.000001000.000001000.00000 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 D19 D36 D40 1 0.21802 0.21802 0.21516 0.21516 0.21516 D15 D16 D37 D17 D33 1 0.21516 0.21230 0.21230 0.21008 0.21008 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05342 0.00324 0.00000 0.00593 2 R2 0.00410 0.00000 0.00000 0.01424 3 R3 0.00301 0.00000 -0.00334 0.01704 4 R4 -0.05342 -0.00324 0.00000 0.02037 5 R5 0.00000 0.00000 0.00107 0.02564 6 R6 0.58139 0.00000 0.00000 0.04019 7 R7 -0.00410 0.00000 0.00000 0.04170 8 R8 -0.00301 0.00000 0.00000 0.05249 9 R9 -0.05342 0.00324 0.00000 0.05359 10 R10 -0.00301 0.00000 0.00210 0.06184 11 R11 -0.00410 0.00000 0.00000 0.06193 12 R12 0.05342 -0.00324 0.00000 0.06385 13 R13 0.00000 0.00000 0.00000 0.06574 14 R14 0.00301 0.00000 0.00000 0.06717 15 R15 0.00410 0.00000 0.00236 0.06991 16 R16 -0.58139 0.00000 0.00000 0.07935 17 A1 -0.04154 -0.01157 0.00000 0.08191 18 A2 -0.01394 0.00975 -0.00147 0.08235 19 A3 -0.02021 -0.00126 0.00000 0.08244 20 A4 0.00000 0.00000 0.00000 0.08582 21 A5 -0.00734 0.00520 0.00000 0.09693 22 A6 0.00734 -0.00520 0.00225 0.09696 23 A7 -0.10940 -0.00967 0.00000 0.14603 24 A8 0.04154 0.01157 0.00000 0.14639 25 A9 0.01394 -0.00975 0.00000 0.15818 26 A10 -0.04116 -0.01024 -0.00222 0.16398 27 A11 -0.00184 0.01363 0.00000 0.19047 28 A12 0.02021 0.00126 0.00381 0.31957 29 A13 -0.10940 0.00967 0.00000 0.34434 30 A14 -0.00184 -0.01363 0.00000 0.34434 31 A15 -0.04116 0.01024 0.00000 0.34434 32 A16 0.01394 0.00975 0.00038 0.34439 33 A17 0.04154 -0.01157 0.00000 0.34442 34 A18 0.02021 -0.00126 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00734 0.00520 0.00071 0.34500 37 A21 -0.00734 -0.00520 0.00000 0.34598 38 A22 -0.01394 -0.00975 0.00000 0.38454 39 A23 -0.04154 0.01157 0.00000 0.40447 40 A24 -0.02021 0.00126 0.00576 0.40869 41 A25 0.10940 0.00967 0.00000 0.42232 42 A26 0.04116 0.01024 0.01188 0.55034 43 A27 0.00184 -0.01363 0.000001000.00000 44 A28 0.10940 -0.00967 0.000001000.00000 45 A29 0.00184 0.01363 0.000001000.00000 46 A30 0.04116 -0.01024 0.000001000.00000 47 D1 0.16684 -0.08393 0.000001000.00000 48 D2 0.16509 -0.08269 0.000001000.00000 49 D3 -0.00451 -0.09094 0.000001000.00000 50 D4 -0.00626 -0.08970 0.000001000.00000 51 D5 0.05810 -0.09821 0.000001000.00000 52 D6 0.16684 -0.08393 0.000001000.00000 53 D7 -0.00451 -0.09094 0.000001000.00000 54 D8 0.05635 -0.09697 0.000001000.00000 55 D9 0.16509 -0.08269 0.000001000.00000 56 D10 -0.00626 -0.08970 0.000001000.00000 57 D11 0.00000 0.20215 0.000001000.00000 58 D12 -0.00485 0.21008 0.000001000.00000 59 D13 0.01043 0.20722 0.000001000.00000 60 D14 -0.01043 0.20722 0.000001000.00000 61 D15 -0.01528 0.21516 0.000001000.00000 62 D16 0.00000 0.21230 0.000001000.00000 63 D17 0.00485 0.21008 0.000001000.00000 64 D18 0.00000 0.21802 0.000001000.00000 65 D19 0.01528 0.21516 0.000001000.00000 66 D20 -0.05810 -0.09821 0.000001000.00000 67 D21 -0.05635 -0.09697 0.000001000.00000 68 D22 0.00451 -0.09094 0.000001000.00000 69 D23 0.00626 -0.08970 0.000001000.00000 70 D24 -0.16684 -0.08393 0.000001000.00000 71 D25 -0.16509 -0.08269 0.000001000.00000 72 D26 0.00451 -0.09094 0.000001000.00000 73 D27 -0.16684 -0.08393 0.000001000.00000 74 D28 0.00626 -0.08970 0.000001000.00000 75 D29 -0.16509 -0.08269 0.000001000.00000 76 D30 0.05810 -0.09821 0.000001000.00000 77 D31 0.05635 -0.09697 0.000001000.00000 78 D32 0.00000 0.20215 0.000001000.00000 79 D33 -0.00485 0.21008 0.000001000.00000 80 D34 0.01043 0.20722 0.000001000.00000 81 D35 -0.01043 0.20722 0.000001000.00000 82 D36 -0.01528 0.21516 0.000001000.00000 83 D37 0.00000 0.21230 0.000001000.00000 84 D38 0.00485 0.21008 0.000001000.00000 85 D39 0.00000 0.21802 0.000001000.00000 86 D40 0.01528 0.21516 0.000001000.00000 87 D41 -0.05810 -0.09821 0.000001000.00000 88 D42 -0.05635 -0.09697 0.000001000.00000 RFO step: Lambda0=5.926062072D-03 Lambda=-1.28850813D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01723439 RMS(Int)= 0.00027796 Iteration 2 RMS(Cart)= 0.00029630 RMS(Int)= 0.00017421 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017421 ClnCor: largest displacement from symmetrization is 7.36D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61406 -0.00099 0.00000 0.00245 0.00241 2.61646 R2 2.02819 0.00035 0.00000 0.00134 0.00134 2.02953 R3 2.02891 0.00037 0.00000 0.00144 0.00175 2.03066 R4 2.61406 -0.00099 0.00000 0.00244 0.00241 2.61646 R5 2.03840 -0.00216 0.00000 -0.00057 -0.00057 2.03784 R6 3.97823 0.00652 0.00000 -0.02119 -0.02115 3.95708 R7 2.02819 0.00035 0.00000 0.00134 0.00134 2.02953 R8 2.02891 0.00037 0.00000 0.00144 0.00175 2.03066 R9 2.61406 -0.00099 0.00000 0.00245 0.00241 2.61646 R10 2.02891 0.00037 0.00000 0.00144 0.00175 2.03066 R11 2.02819 0.00035 0.00000 0.00134 0.00134 2.02953 R12 2.61406 -0.00099 0.00000 0.00244 0.00241 2.61646 R13 2.03840 -0.00216 0.00000 -0.00057 -0.00057 2.03784 R14 2.02891 0.00037 0.00000 0.00144 0.00175 2.03066 R15 2.02819 0.00035 0.00000 0.00134 0.00134 2.02953 R16 3.97823 0.00652 0.00000 -0.02119 -0.02115 3.95708 A1 2.09768 -0.00061 0.00000 -0.00893 -0.00929 2.08839 A2 2.07187 -0.00030 0.00000 -0.00609 -0.00671 2.06516 A3 2.00650 -0.00009 0.00000 -0.00851 -0.00870 1.99779 A4 2.09367 0.00361 0.00000 0.00100 0.00103 2.09471 A5 2.05525 -0.00178 0.00000 -0.00025 -0.00029 2.05497 A6 2.05525 -0.00178 0.00000 -0.00026 -0.00029 2.05497 A7 1.79457 0.00023 0.00000 0.01381 0.01371 1.80828 A8 2.09768 -0.00061 0.00000 -0.00891 -0.00929 2.08839 A9 2.07187 -0.00030 0.00000 -0.00611 -0.00671 2.06516 A10 1.73985 0.00192 0.00000 0.01490 0.01499 1.75485 A11 1.60572 -0.00009 0.00000 0.01989 0.01984 1.62556 A12 2.00650 -0.00009 0.00000 -0.00850 -0.00870 1.99779 A13 1.79457 0.00023 0.00000 0.01382 0.01371 1.80828 A14 1.60572 -0.00009 0.00000 0.01987 0.01984 1.62556 A15 1.73985 0.00192 0.00000 0.01491 0.01499 1.75485 A16 2.07187 -0.00030 0.00000 -0.00609 -0.00671 2.06516 A17 2.09768 -0.00061 0.00000 -0.00893 -0.00929 2.08839 A18 2.00650 -0.00009 0.00000 -0.00851 -0.00870 1.99779 A19 2.09367 0.00361 0.00000 0.00100 0.00103 2.09471 A20 2.05525 -0.00178 0.00000 -0.00025 -0.00029 2.05497 A21 2.05525 -0.00178 0.00000 -0.00026 -0.00029 2.05497 A22 2.07187 -0.00030 0.00000 -0.00611 -0.00671 2.06516 A23 2.09768 -0.00061 0.00000 -0.00891 -0.00929 2.08839 A24 2.00650 -0.00009 0.00000 -0.00850 -0.00870 1.99779 A25 1.79457 0.00023 0.00000 0.01382 0.01371 1.80828 A26 1.73985 0.00192 0.00000 0.01491 0.01499 1.75485 A27 1.60572 -0.00009 0.00000 0.01987 0.01984 1.62556 A28 1.79457 0.00023 0.00000 0.01381 0.01371 1.80828 A29 1.60572 -0.00009 0.00000 0.01989 0.01984 1.62556 A30 1.73985 0.00192 0.00000 0.01490 0.01499 1.75485 D1 3.07521 0.00002 0.00000 -0.00380 -0.00403 3.07119 D2 0.35919 0.00035 0.00000 -0.00498 -0.00513 0.35406 D3 -0.57108 -0.00219 0.00000 -0.05772 -0.05740 -0.62847 D4 2.99609 -0.00186 0.00000 -0.05890 -0.05850 2.93758 D5 -1.16597 0.00225 0.00000 0.02776 0.02795 -1.13802 D6 -3.07521 -0.00002 0.00000 0.00365 0.00403 -3.07119 D7 0.57108 0.00219 0.00000 0.05756 0.05740 0.62847 D8 1.55006 0.00192 0.00000 0.02894 0.02906 1.57911 D9 -0.35919 -0.00035 0.00000 0.00483 0.00513 -0.35406 D10 -2.99609 0.00186 0.00000 0.05874 0.05850 -2.93758 D11 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D12 2.09544 -0.00029 0.00000 0.00185 0.00147 2.09691 D13 -2.16761 -0.00017 0.00000 -0.00093 -0.00106 -2.16867 D14 2.16761 0.00017 0.00000 0.00131 0.00106 2.16867 D15 -2.02014 -0.00012 0.00000 0.00298 0.00253 -2.01761 D16 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D17 -2.09544 0.00029 0.00000 -0.00147 -0.00147 -2.09691 D18 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 D19 2.02014 0.00012 0.00000 -0.00259 -0.00253 2.01761 D20 1.16597 -0.00225 0.00000 -0.02794 -0.02795 1.13802 D21 -1.55006 -0.00192 0.00000 -0.02912 -0.02906 -1.57911 D22 -0.57108 -0.00219 0.00000 -0.05772 -0.05740 -0.62847 D23 2.99609 -0.00186 0.00000 -0.05890 -0.05850 2.93758 D24 3.07521 0.00002 0.00000 -0.00380 -0.00403 3.07119 D25 0.35919 0.00035 0.00000 -0.00498 -0.00513 0.35406 D26 0.57108 0.00219 0.00000 0.05756 0.05740 0.62847 D27 -3.07521 -0.00002 0.00000 0.00365 0.00403 -3.07119 D28 -2.99609 0.00186 0.00000 0.05874 0.05850 -2.93758 D29 -0.35919 -0.00035 0.00000 0.00483 0.00513 -0.35406 D30 1.16597 -0.00225 0.00000 -0.02794 -0.02795 1.13802 D31 -1.55006 -0.00192 0.00000 -0.02912 -0.02906 -1.57911 D32 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D33 -2.09544 0.00029 0.00000 -0.00147 -0.00147 -2.09691 D34 2.16761 0.00017 0.00000 0.00131 0.00106 2.16867 D35 -2.16761 -0.00017 0.00000 -0.00093 -0.00106 -2.16867 D36 2.02014 0.00012 0.00000 -0.00259 -0.00253 2.01761 D37 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D38 2.09544 -0.00029 0.00000 0.00185 0.00147 2.09691 D39 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 D40 -2.02014 -0.00012 0.00000 0.00298 0.00253 -2.01761 D41 -1.16597 0.00225 0.00000 0.02776 0.02795 -1.13802 D42 1.55006 0.00192 0.00000 0.02894 0.02906 1.57911 Item Value Threshold Converged? Maximum Force 0.006521 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.078951 0.001800 NO RMS Displacement 0.017245 0.001200 NO Predicted change in Energy=-6.659361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879944 2.217020 -1.434535 2 6 0 -0.590116 0.910975 -1.791314 3 6 0 -0.667190 -0.098461 -0.846781 4 6 0 0.845526 0.386815 0.517411 5 6 0 1.393219 1.547224 -0.002709 6 6 0 0.632771 2.702295 -0.070343 7 1 0 -0.755693 3.004519 -2.154147 8 1 0 0.053455 0.754108 -2.642257 9 1 0 2.218553 1.448667 -0.689735 10 1 0 -0.064656 2.900741 0.722712 11 1 0 1.041002 3.580895 -0.533857 12 1 0 -1.662357 2.388202 -0.718122 13 1 0 -0.378720 -1.098209 -1.112724 14 1 0 -1.439116 -0.041404 -0.101399 15 1 0 0.158585 0.471135 1.339435 16 1 0 1.417975 -0.521833 0.507566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384573 0.000000 3 C 2.398368 1.384573 0.000000 4 C 3.183864 2.768758 2.093996 0.000000 5 C 2.768758 2.745457 2.768758 1.384573 0.000000 6 C 2.093996 2.768758 3.183864 2.398368 1.384573 7 H 1.073981 2.131195 3.368312 4.068599 3.371975 8 H 2.114222 1.078376 2.114222 3.278076 3.064508 9 H 3.278076 3.064508 3.278076 2.114222 1.078376 10 H 2.405386 3.248938 3.438250 2.681493 2.117461 11 H 2.522184 3.371975 4.068599 3.368312 2.131195 12 H 1.074579 2.117461 2.681493 3.438250 3.248938 13 H 3.368312 2.131195 1.073981 2.522184 3.371975 14 H 2.681493 2.117461 1.074579 2.405386 3.248938 15 H 3.438250 3.248938 2.405386 1.074579 2.117461 16 H 4.068599 3.371975 2.522184 1.073981 2.131195 6 7 8 9 10 6 C 0.000000 7 H 2.522184 0.000000 8 H 3.278076 2.440763 0.000000 9 H 2.114222 3.662147 2.997066 0.000000 10 H 1.074579 2.960510 3.993118 3.052305 0.000000 11 H 1.073981 2.487099 3.662147 2.440763 1.806669 12 H 2.405386 1.806669 3.052305 3.993118 2.211639 13 H 4.068599 4.249594 2.440763 3.662147 4.411242 14 H 3.438250 3.736106 3.052305 3.993118 3.350301 15 H 2.681493 4.411242 3.993118 3.052305 2.516579 16 H 3.368312 4.923892 3.662147 2.440763 3.736106 11 12 13 14 15 11 H 0.000000 12 H 2.960510 0.000000 13 H 4.923892 3.736106 0.000000 14 H 4.411242 2.516579 1.806669 0.000000 15 H 3.736106 3.350301 2.960510 2.211639 0.000000 16 H 4.249594 4.411242 2.487099 2.960510 1.806669 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 1.199184 1.046998 0.183430 2 6 0 0.000000 1.372729 -0.427226 3 6 0 -1.199184 1.046998 0.183430 4 6 0 -1.199184 -1.046998 0.183430 5 6 0 0.000000 -1.372729 -0.427226 6 6 0 1.199184 -1.046998 0.183430 7 1 0 2.124797 1.243550 -0.324550 8 1 0 0.000000 1.498533 -1.498239 9 1 0 0.000000 -1.498533 -1.498239 10 1 0 1.258289 -1.105819 1.254769 11 1 0 2.124797 -1.243550 -0.324550 12 1 0 1.258289 1.105819 1.254769 13 1 0 -2.124797 1.243550 -0.324550 14 1 0 -1.258289 1.105819 1.254769 15 1 0 -1.258289 -1.105819 1.254769 16 1 0 -2.124797 -1.243550 -0.324550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572893 3.8632039 2.4397683 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 230.1842652240 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) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (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) = -231.602026339 A.U. after 10 cycles Convg = 0.1910D-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 -0.001054377 -0.000737143 -0.004413252 2 6 -0.001228033 0.000664828 0.003063641 3 6 -0.000972163 -0.001631901 -0.004186130 4 6 0.004529180 0.000132917 0.000775074 5 6 -0.003052581 0.000079518 0.001418234 6 6 0.004446967 0.001027676 0.000547952 7 1 -0.000200983 -0.000039781 -0.000424419 8 1 -0.002383751 -0.000105591 0.000446889 9 1 -0.000281018 0.000568961 0.002343169 10 1 -0.000463486 0.000052256 -0.000210138 11 1 0.000421601 0.000159943 0.000137037 12 1 0.000200572 0.000265284 0.000388721 13 1 -0.000186180 -0.000200880 -0.000383527 14 1 0.000225954 -0.000010952 0.000458839 15 1 -0.000438105 -0.000223980 -0.000140020 16 1 0.000436404 -0.000001156 0.000177930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004529180 RMS 0.001587195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003875218 RMS 0.001092942 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00590 0.01395 0.01558 0.02031 0.02731 Eigenvalues --- 0.03995 0.04234 0.05329 0.05339 0.06134 Eigenvalues --- 0.06157 0.06468 0.06661 0.06789 0.07168 Eigenvalues --- 0.07916 0.08188 0.08235 0.08313 0.08569 Eigenvalues --- 0.09850 0.09869 0.14613 0.14653 0.16014 Eigenvalues --- 0.16446 0.19146 0.31736 0.34434 0.34434 Eigenvalues --- 0.34434 0.34437 0.34442 0.34442 0.34442 Eigenvalues --- 0.34496 0.34598 0.38475 0.40486 0.40512 Eigenvalues --- 0.42186 0.540101000.000001000.000001000.00000 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 0.21779 0.21779 0.21485 0.21485 0.21485 D36 D16 D37 D17 D33 1 0.21485 0.21191 0.21191 0.21032 0.21032 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.00316 0.00000 0.00590 2 R2 0.00410 0.00000 0.00000 0.01395 3 R3 0.00301 0.00000 -0.00139 0.01558 4 R4 -0.05324 -0.00316 0.00000 0.02031 5 R5 0.00000 0.00000 -0.00002 0.02731 6 R6 0.58209 0.00000 0.00000 0.03995 7 R7 -0.00410 0.00000 0.00000 0.04234 8 R8 -0.00301 0.00000 0.00000 0.05329 9 R9 -0.05324 0.00316 0.00000 0.05339 10 R10 -0.00301 0.00000 -0.00014 0.06134 11 R11 -0.00410 0.00000 0.00000 0.06157 12 R12 0.05324 -0.00316 0.00000 0.06468 13 R13 0.00000 0.00000 0.00000 0.06661 14 R14 0.00301 0.00000 0.00000 0.06789 15 R15 0.00410 0.00000 0.00026 0.07168 16 R16 -0.58209 0.00000 0.00000 0.07916 17 A1 -0.04470 -0.01124 0.00000 0.08188 18 A2 -0.01710 0.00928 0.00000 0.08235 19 A3 -0.02237 -0.00128 0.00066 0.08313 20 A4 0.00000 0.00000 0.00000 0.08569 21 A5 -0.00700 0.00519 0.00000 0.09850 22 A6 0.00700 -0.00519 -0.00022 0.09869 23 A7 -0.10952 -0.00939 0.00000 0.14613 24 A8 0.04470 0.01124 0.00000 0.14653 25 A9 0.01710 -0.00928 0.00000 0.16014 26 A10 -0.04226 -0.00996 -0.00027 0.16446 27 A11 -0.00181 0.01340 0.00000 0.19146 28 A12 0.02237 0.00128 0.00327 0.31736 29 A13 -0.10952 0.00939 0.00000 0.34434 30 A14 -0.00181 -0.01340 0.00000 0.34434 31 A15 -0.04226 0.00996 0.00000 0.34434 32 A16 0.01710 0.00928 0.00013 0.34437 33 A17 0.04470 -0.01124 0.00000 0.34442 34 A18 0.02237 -0.00128 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00700 0.00519 0.00034 0.34496 37 A21 -0.00700 -0.00519 0.00000 0.34598 38 A22 -0.01710 -0.00928 0.00000 0.38475 39 A23 -0.04470 0.01124 0.00000 0.40486 40 A24 -0.02237 0.00128 0.00500 0.40512 41 A25 0.10952 0.00939 0.00000 0.42186 42 A26 0.04226 0.00996 -0.00817 0.54010 43 A27 0.00181 -0.01340 0.000001000.00000 44 A28 0.10952 -0.00939 0.000001000.00000 45 A29 0.00181 0.01340 0.000001000.00000 46 A30 0.04226 -0.00996 0.000001000.00000 47 D1 0.16551 -0.08429 0.000001000.00000 48 D2 0.16384 -0.08306 0.000001000.00000 49 D3 -0.00417 -0.09087 0.000001000.00000 50 D4 -0.00583 -0.08964 0.000001000.00000 51 D5 0.05738 -0.09793 0.000001000.00000 52 D6 0.16551 -0.08429 0.000001000.00000 53 D7 -0.00417 -0.09087 0.000001000.00000 54 D8 0.05572 -0.09669 0.000001000.00000 55 D9 0.16384 -0.08306 0.000001000.00000 56 D10 -0.00583 -0.08964 0.000001000.00000 57 D11 0.00000 0.20285 0.000001000.00000 58 D12 -0.00497 0.21032 0.000001000.00000 59 D13 0.01127 0.20738 0.000001000.00000 60 D14 -0.01127 0.20738 0.000001000.00000 61 D15 -0.01624 0.21485 0.000001000.00000 62 D16 0.00000 0.21191 0.000001000.00000 63 D17 0.00497 0.21032 0.000001000.00000 64 D18 0.00000 0.21779 0.000001000.00000 65 D19 0.01624 0.21485 0.000001000.00000 66 D20 -0.05738 -0.09793 0.000001000.00000 67 D21 -0.05572 -0.09669 0.000001000.00000 68 D22 0.00417 -0.09087 0.000001000.00000 69 D23 0.00583 -0.08964 0.000001000.00000 70 D24 -0.16551 -0.08429 0.000001000.00000 71 D25 -0.16384 -0.08306 0.000001000.00000 72 D26 0.00417 -0.09087 0.000001000.00000 73 D27 -0.16551 -0.08429 0.000001000.00000 74 D28 0.00583 -0.08964 0.000001000.00000 75 D29 -0.16384 -0.08306 0.000001000.00000 76 D30 0.05738 -0.09793 0.000001000.00000 77 D31 0.05572 -0.09669 0.000001000.00000 78 D32 0.00000 0.20285 0.000001000.00000 79 D33 -0.00497 0.21032 0.000001000.00000 80 D34 0.01127 0.20738 0.000001000.00000 81 D35 -0.01127 0.20738 0.000001000.00000 82 D36 -0.01624 0.21485 0.000001000.00000 83 D37 0.00000 0.21191 0.000001000.00000 84 D38 0.00497 0.21032 0.000001000.00000 85 D39 0.00000 0.21779 0.000001000.00000 86 D40 0.01624 0.21485 0.000001000.00000 87 D41 -0.05738 -0.09793 0.000001000.00000 88 D42 -0.05572 -0.09669 0.000001000.00000 RFO step: Lambda0=5.901584785D-03 Lambda=-3.48492955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01166890 RMS(Int)= 0.00010800 Iteration 2 RMS(Cart)= 0.00010463 RMS(Int)= 0.00002337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002337 ClnCor: largest displacement from symmetrization is 5.21D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61646 -0.00050 0.00000 0.00167 0.00197 2.61843 R2 2.02953 0.00023 0.00000 0.00099 0.00099 2.03052 R3 2.03066 0.00016 0.00000 0.00091 -0.00130 2.02936 R4 2.61646 -0.00050 0.00000 0.00171 0.00197 2.61843 R5 2.03784 -0.00176 0.00000 -0.00230 -0.00230 2.03553 R6 3.95708 0.00388 0.00000 -0.01084 -0.01115 3.94593 R7 2.02953 0.00023 0.00000 0.00099 0.00099 2.03052 R8 2.03066 0.00016 0.00000 0.00091 -0.00130 2.02936 R9 2.61646 -0.00050 0.00000 0.00167 0.00197 2.61843 R10 2.03066 0.00016 0.00000 0.00091 -0.00130 2.02936 R11 2.02953 0.00023 0.00000 0.00099 0.00099 2.03052 R12 2.61646 -0.00050 0.00000 0.00171 0.00197 2.61843 R13 2.03784 -0.00176 0.00000 -0.00230 -0.00230 2.03553 R14 2.03066 0.00016 0.00000 0.00091 -0.00130 2.02936 R15 2.02953 0.00023 0.00000 0.00099 0.00099 2.03052 R16 3.95708 0.00388 0.00000 -0.01084 -0.01115 3.94593 A1 2.08839 -0.00025 0.00000 -0.00224 -0.00220 2.08619 A2 2.06516 0.00027 0.00000 0.00090 0.00220 2.06736 A3 1.99779 0.00003 0.00000 -0.00229 -0.00429 1.99351 A4 2.09471 0.00347 0.00000 0.00999 0.00910 2.10381 A5 2.05497 -0.00166 0.00000 -0.00254 -0.00208 2.05289 A6 2.05497 -0.00166 0.00000 -0.00247 -0.00208 2.05289 A7 1.80828 -0.00013 0.00000 0.00433 0.00423 1.81251 A8 2.08839 -0.00025 0.00000 -0.00239 -0.00220 2.08619 A9 2.06516 0.00027 0.00000 0.00102 0.00220 2.06736 A10 1.75485 0.00122 0.00000 0.00670 0.00701 1.76186 A11 1.62556 -0.00119 0.00000 -0.00452 -0.00372 1.62184 A12 1.99779 0.00003 0.00000 -0.00230 -0.00429 1.99351 A13 1.80828 -0.00013 0.00000 0.00420 0.00423 1.81251 A14 1.62556 -0.00119 0.00000 -0.00434 -0.00372 1.62184 A15 1.75485 0.00122 0.00000 0.00657 0.00701 1.76186 A16 2.06516 0.00027 0.00000 0.00090 0.00220 2.06736 A17 2.08839 -0.00025 0.00000 -0.00224 -0.00220 2.08619 A18 1.99779 0.00003 0.00000 -0.00229 -0.00429 1.99351 A19 2.09471 0.00347 0.00000 0.00999 0.00910 2.10381 A20 2.05497 -0.00166 0.00000 -0.00254 -0.00208 2.05289 A21 2.05497 -0.00166 0.00000 -0.00247 -0.00208 2.05289 A22 2.06516 0.00027 0.00000 0.00102 0.00220 2.06736 A23 2.08839 -0.00025 0.00000 -0.00239 -0.00220 2.08619 A24 1.99779 0.00003 0.00000 -0.00230 -0.00429 1.99351 A25 1.80828 -0.00013 0.00000 0.00420 0.00423 1.81251 A26 1.75485 0.00122 0.00000 0.00657 0.00701 1.76186 A27 1.62556 -0.00119 0.00000 -0.00434 -0.00372 1.62184 A28 1.80828 -0.00013 0.00000 0.00433 0.00423 1.81251 A29 1.62556 -0.00119 0.00000 -0.00452 -0.00372 1.62184 A30 1.75485 0.00122 0.00000 0.00670 0.00701 1.76186 D1 3.07119 -0.00027 0.00000 -0.00326 -0.00293 3.06826 D2 0.35406 -0.00021 0.00000 -0.01536 -0.01527 0.33879 D3 -0.62847 -0.00018 0.00000 -0.01098 -0.01247 -0.64094 D4 2.93758 -0.00012 0.00000 -0.02308 -0.02481 2.91277 D5 -1.13802 0.00158 0.00000 0.01458 0.01358 -1.12443 D6 -3.07119 0.00027 0.00000 0.00435 0.00293 -3.06826 D7 0.62847 0.00018 0.00000 0.01215 0.01247 0.64094 D8 1.57911 0.00152 0.00000 0.02666 0.02593 1.60504 D9 -0.35406 0.00021 0.00000 0.01643 0.01527 -0.33879 D10 -2.93758 0.00012 0.00000 0.02424 0.02481 -2.91277 D11 0.00000 0.00000 0.00000 -0.00131 0.00000 0.00000 D12 2.09691 -0.00012 0.00000 -0.00086 0.00200 2.09891 D13 -2.16867 -0.00018 0.00000 -0.00323 -0.00224 -2.17090 D14 2.16867 0.00018 0.00000 0.00056 0.00224 2.17090 D15 -2.01761 0.00006 0.00000 0.00101 0.00424 -2.01337 D16 0.00000 0.00000 0.00000 -0.00136 0.00000 0.00000 D17 -2.09691 0.00012 0.00000 -0.00185 -0.00200 -2.09891 D18 0.00000 0.00000 0.00000 -0.00140 0.00000 0.00000 D19 2.01761 -0.00006 0.00000 -0.00378 -0.00424 2.01337 D20 1.13802 -0.00158 0.00000 -0.01332 -0.01358 1.12443 D21 -1.57911 -0.00152 0.00000 -0.02542 -0.02593 -1.60504 D22 -0.62847 -0.00018 0.00000 -0.01098 -0.01247 -0.64094 D23 2.93758 -0.00012 0.00000 -0.02308 -0.02481 2.91277 D24 3.07119 -0.00027 0.00000 -0.00326 -0.00293 3.06826 D25 0.35406 -0.00021 0.00000 -0.01536 -0.01527 0.33879 D26 0.62847 0.00018 0.00000 0.01215 0.01247 0.64094 D27 -3.07119 0.00027 0.00000 0.00435 0.00293 -3.06826 D28 -2.93758 0.00012 0.00000 0.02424 0.02481 -2.91277 D29 -0.35406 0.00021 0.00000 0.01643 0.01527 -0.33879 D30 1.13802 -0.00158 0.00000 -0.01332 -0.01358 1.12443 D31 -1.57911 -0.00152 0.00000 -0.02542 -0.02593 -1.60504 D32 0.00000 0.00000 0.00000 -0.00131 0.00000 0.00000 D33 -2.09691 0.00012 0.00000 -0.00185 -0.00200 -2.09891 D34 2.16867 0.00018 0.00000 0.00056 0.00224 2.17090 D35 -2.16867 -0.00018 0.00000 -0.00323 -0.00224 -2.17090 D36 2.01761 -0.00006 0.00000 -0.00378 -0.00424 2.01337 D37 0.00000 0.00000 0.00000 -0.00136 0.00000 0.00000 D38 2.09691 -0.00012 0.00000 -0.00086 0.00200 2.09891 D39 0.00000 0.00000 0.00000 -0.00140 0.00000 0.00000 D40 -2.01761 0.00006 0.00000 0.00101 0.00424 -2.01337 D41 -1.13802 0.00158 0.00000 0.01458 0.01358 -1.12443 D42 1.57911 0.00152 0.00000 0.02666 0.02593 1.60504 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.054686 0.001800 NO RMS Displacement 0.011652 0.001200 NO Predicted change in Energy=-1.696617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877382 2.221469 -1.434430 2 6 0 -0.597554 0.911201 -1.787732 3 6 0 -0.663910 -0.101817 -0.844695 4 6 0 0.844542 0.382091 0.515653 5 6 0 1.390097 1.548835 0.004765 6 6 0 0.631070 2.705377 -0.074082 7 1 0 -0.755386 3.003524 -2.161114 8 1 0 0.024516 0.748973 -2.652010 9 1 0 2.230719 1.456718 -0.662420 10 1 0 -0.069413 2.912275 0.713166 11 1 0 1.047880 3.582008 -0.534899 12 1 0 -1.657026 2.402972 -0.718570 13 1 0 -0.378285 -1.100593 -1.119339 14 1 0 -1.431319 -0.053467 -0.095036 15 1 0 0.156294 0.455836 1.336700 16 1 0 1.424981 -0.522109 0.506876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385615 0.000000 3 C 2.406453 1.385615 0.000000 4 C 3.186088 2.768606 2.088095 0.000000 5 C 2.768606 2.751432 2.768606 1.385615 0.000000 6 C 2.088095 2.768606 3.186088 2.406453 1.385615 7 H 1.074506 2.131230 3.374088 4.073913 3.377906 8 H 2.112857 1.077157 2.112857 3.292588 3.092417 9 H 3.292588 3.092417 3.292588 2.112857 1.077157 10 H 2.396288 3.246186 3.444577 2.697435 2.119191 11 H 2.523263 3.377906 4.073913 3.374088 2.131230 12 H 1.073892 2.119191 2.697435 3.444577 3.246186 13 H 3.374088 2.131230 1.074506 2.523263 3.377906 14 H 2.697435 2.119191 1.073892 2.396288 3.246186 15 H 3.444577 3.246186 2.396288 1.073892 2.119191 16 H 4.073913 3.377906 2.523263 1.074506 2.131230 6 7 8 9 10 6 C 0.000000 7 H 2.523263 0.000000 8 H 3.292588 2.435616 0.000000 9 H 2.112857 3.681782 3.053965 0.000000 10 H 1.073892 2.956412 4.001638 3.049834 0.000000 11 H 1.074506 2.496195 3.681782 2.435616 1.804037 12 H 2.396288 1.804037 3.049834 4.001638 2.197674 13 H 4.073913 4.251032 2.435616 3.681782 4.422283 14 H 3.444577 3.751101 3.049834 4.001638 3.362084 15 H 2.697435 4.422283 4.001638 3.049834 2.544373 16 H 3.374088 4.929733 3.681782 2.435616 3.751101 11 12 13 14 15 11 H 0.000000 12 H 2.956412 0.000000 13 H 4.929733 3.751101 0.000000 14 H 4.422283 2.544373 1.804037 0.000000 15 H 3.751101 3.362084 2.956412 2.197674 0.000000 16 H 4.251032 4.422283 2.496195 2.956412 1.804037 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 1.203226 1.044047 0.180995 2 6 0 0.000000 1.375716 -0.420810 3 6 0 -1.203226 1.044047 0.180995 4 6 0 -1.203226 -1.044047 0.180995 5 6 0 0.000000 -1.375716 -0.420810 6 6 0 1.203226 -1.044047 0.180995 7 1 0 2.125516 1.248097 -0.331166 8 1 0 0.000000 1.526983 -1.487293 9 1 0 0.000000 -1.526983 -1.487293 10 1 0 1.272186 -1.098837 1.251269 11 1 0 2.125516 -1.248097 -0.331166 12 1 0 1.272186 1.098837 1.251269 13 1 0 -2.125516 1.248097 -0.331166 14 1 0 -1.272186 1.098837 1.251269 15 1 0 -1.272186 -1.098837 1.251269 16 1 0 -2.125516 -1.248097 -0.331166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423939 3.8690770 2.4318058 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 230.0494891455 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) = -231.602241359 A.U. after 9 cycles Convg = 0.6616D-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 -0.001426185 -0.001800059 -0.004492990 2 6 -0.001942715 0.000450889 0.002479520 3 6 -0.001516714 -0.000814799 -0.004743085 4 6 0.004803651 0.001212759 0.000956726 5 6 -0.002399875 0.000304234 0.002067245 6 6 0.004894180 0.000227500 0.001206821 7 1 0.000012412 -0.000381345 -0.000302990 8 1 -0.000936010 -0.000014735 0.000280769 9 1 -0.000218402 0.000215472 0.000927920 10 1 -0.000859765 -0.000258988 0.000238746 11 1 0.000412336 -0.000253051 0.000057668 12 1 -0.000100399 -0.000015385 0.000923555 13 1 -0.000039928 0.000188293 -0.000447586 14 1 -0.000141609 0.000433115 0.000809709 15 1 -0.000900975 0.000189512 0.000124900 16 1 0.000359996 0.000316588 -0.000086927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894180 RMS 0.001635597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004215876 RMS 0.000910493 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01385 0.01546 0.02017 0.02883 Eigenvalues --- 0.03984 0.04203 0.05319 0.05333 0.06131 Eigenvalues --- 0.06158 0.06468 0.06689 0.06789 0.07145 Eigenvalues --- 0.07892 0.08198 0.08256 0.08315 0.08609 Eigenvalues --- 0.09898 0.09955 0.14703 0.14741 0.16069 Eigenvalues --- 0.16685 0.19235 0.31442 0.34434 0.34434 Eigenvalues --- 0.34434 0.34434 0.34442 0.34442 0.34442 Eigenvalues --- 0.34495 0.34598 0.38468 0.40250 0.40520 Eigenvalues --- 0.42177 0.527671000.000001000.000001000.00000 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 0.21765 0.21765 0.21464 0.21464 0.21464 D40 D16 D37 D33 D17 1 0.21464 0.21164 0.21164 0.21029 0.21029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.00311 0.00000 0.00591 2 R2 0.00410 0.00000 0.00000 0.01385 3 R3 0.00301 0.00000 -0.00141 0.01546 4 R4 -0.05312 -0.00311 0.00000 0.02017 5 R5 0.00000 0.00000 -0.00022 0.02883 6 R6 0.58269 0.00000 0.00000 0.03984 7 R7 -0.00410 0.00000 0.00000 0.04203 8 R8 -0.00301 0.00000 0.00000 0.05319 9 R9 -0.05312 0.00311 0.00000 0.05333 10 R10 -0.00301 0.00000 0.00035 0.06131 11 R11 -0.00410 0.00000 0.00000 0.06158 12 R12 0.05312 -0.00311 0.00000 0.06468 13 R13 0.00000 0.00000 0.00000 0.06689 14 R14 0.00301 0.00000 0.00000 0.06789 15 R15 0.00410 0.00000 0.00028 0.07145 16 R16 -0.58269 0.00000 0.00000 0.07892 17 A1 -0.04567 -0.01111 0.00000 0.08198 18 A2 -0.01729 0.00927 0.00000 0.08256 19 A3 -0.02253 -0.00125 0.00027 0.08315 20 A4 0.00000 0.00000 0.00000 0.08609 21 A5 -0.00675 0.00501 0.00000 0.09898 22 A6 0.00675 -0.00501 0.00073 0.09955 23 A7 -0.10960 -0.00908 0.00000 0.14703 24 A8 0.04567 0.01111 0.00000 0.14741 25 A9 0.01729 -0.00927 0.00000 0.16069 26 A10 -0.04283 -0.00992 -0.00223 0.16685 27 A11 -0.00111 0.01338 0.00000 0.19235 28 A12 0.02253 0.00125 0.00242 0.31442 29 A13 -0.10960 0.00908 0.00135 0.34434 30 A14 -0.00111 -0.01338 0.00000 0.34434 31 A15 -0.04283 0.00992 0.00000 0.34434 32 A16 0.01729 0.00927 0.00000 0.34434 33 A17 0.04567 -0.01111 0.00000 0.34442 34 A18 0.02253 -0.00125 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00675 0.00501 0.00035 0.34495 37 A21 -0.00675 -0.00501 0.00000 0.34598 38 A22 -0.01729 -0.00927 0.00000 0.38468 39 A23 -0.04567 0.01111 -0.00157 0.40250 40 A24 -0.02253 0.00125 0.00000 0.40520 41 A25 0.10960 0.00908 0.00000 0.42177 42 A26 0.04283 0.00992 -0.00741 0.52767 43 A27 0.00111 -0.01338 0.000001000.00000 44 A28 0.10960 -0.00908 0.000001000.00000 45 A29 0.00111 0.01338 0.000001000.00000 46 A30 0.04283 -0.00992 0.000001000.00000 47 D1 0.16493 -0.08468 0.000001000.00000 48 D2 0.16339 -0.08353 0.000001000.00000 49 D3 -0.00453 -0.09087 0.000001000.00000 50 D4 -0.00608 -0.08972 0.000001000.00000 51 D5 0.05646 -0.09805 0.000001000.00000 52 D6 0.16493 -0.08468 0.000001000.00000 53 D7 -0.00453 -0.09087 0.000001000.00000 54 D8 0.05491 -0.09691 0.000001000.00000 55 D9 0.16339 -0.08353 0.000001000.00000 56 D10 -0.00608 -0.08972 0.000001000.00000 57 D11 0.00000 0.20294 0.000001000.00000 58 D12 -0.00445 0.21029 0.000001000.00000 59 D13 0.01213 0.20729 0.000001000.00000 60 D14 -0.01213 0.20729 0.000001000.00000 61 D15 -0.01658 0.21464 0.000001000.00000 62 D16 0.00000 0.21164 0.000001000.00000 63 D17 0.00445 0.21029 0.000001000.00000 64 D18 0.00000 0.21765 0.000001000.00000 65 D19 0.01658 0.21464 0.000001000.00000 66 D20 -0.05646 -0.09805 0.000001000.00000 67 D21 -0.05491 -0.09691 0.000001000.00000 68 D22 0.00453 -0.09087 0.000001000.00000 69 D23 0.00608 -0.08972 0.000001000.00000 70 D24 -0.16493 -0.08468 0.000001000.00000 71 D25 -0.16339 -0.08353 0.000001000.00000 72 D26 0.00453 -0.09087 0.000001000.00000 73 D27 -0.16493 -0.08468 0.000001000.00000 74 D28 0.00608 -0.08972 0.000001000.00000 75 D29 -0.16339 -0.08353 0.000001000.00000 76 D30 0.05646 -0.09805 0.000001000.00000 77 D31 0.05491 -0.09691 0.000001000.00000 78 D32 0.00000 0.20294 0.000001000.00000 79 D33 -0.00445 0.21029 0.000001000.00000 80 D34 0.01213 0.20729 0.000001000.00000 81 D35 -0.01213 0.20729 0.000001000.00000 82 D36 -0.01658 0.21464 0.000001000.00000 83 D37 0.00000 0.21164 0.000001000.00000 84 D38 0.00445 0.21029 0.000001000.00000 85 D39 0.00000 0.21765 0.000001000.00000 86 D40 0.01658 0.21464 0.000001000.00000 87 D41 -0.05646 -0.09805 0.000001000.00000 88 D42 -0.05491 -0.09691 0.000001000.00000 RFO step: Lambda0=5.905681818D-03 Lambda=-3.01871949D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01240207 RMS(Int)= 0.00010184 Iteration 2 RMS(Cart)= 0.00010243 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 ClnCor: largest displacement from symmetrization is 1.07D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61843 -0.00175 0.00000 -0.00303 -0.00362 2.61481 R2 2.03052 -0.00007 0.00000 -0.00015 -0.00015 2.03037 R3 2.02936 0.00069 0.00000 0.00213 0.00663 2.03599 R4 2.61843 -0.00175 0.00000 -0.00311 -0.00362 2.61481 R5 2.03553 -0.00076 0.00000 0.00104 0.00104 2.03657 R6 3.94593 0.00422 0.00000 0.01423 0.01487 3.96080 R7 2.03052 -0.00007 0.00000 -0.00015 -0.00015 2.03037 R8 2.02936 0.00069 0.00000 0.00213 0.00663 2.03599 R9 2.61843 -0.00175 0.00000 -0.00303 -0.00362 2.61481 R10 2.02936 0.00069 0.00000 0.00213 0.00663 2.03599 R11 2.03052 -0.00007 0.00000 -0.00015 -0.00015 2.03037 R12 2.61843 -0.00175 0.00000 -0.00311 -0.00362 2.61481 R13 2.03553 -0.00076 0.00000 0.00104 0.00104 2.03657 R14 2.02936 0.00069 0.00000 0.00213 0.00663 2.03599 R15 2.03052 -0.00007 0.00000 -0.00015 -0.00015 2.03037 R16 3.94593 0.00422 0.00000 0.01423 0.01487 3.96080 A1 2.08619 -0.00031 0.00000 -0.00442 -0.00455 2.08164 A2 2.06736 0.00008 0.00000 0.00164 -0.00102 2.06634 A3 1.99351 0.00027 0.00000 0.00008 0.00418 1.99769 A4 2.10381 0.00146 0.00000 -0.00049 0.00114 2.10496 A5 2.05289 -0.00074 0.00000 0.00286 0.00187 2.05476 A6 2.05289 -0.00074 0.00000 0.00273 0.00187 2.05476 A7 1.81251 0.00015 0.00000 0.00559 0.00562 1.81813 A8 2.08619 -0.00031 0.00000 -0.00412 -0.00455 2.08164 A9 2.06736 0.00008 0.00000 0.00139 -0.00102 2.06634 A10 1.76186 0.00075 0.00000 0.00293 0.00236 1.76422 A11 1.62184 -0.00097 0.00000 -0.00379 -0.00535 1.61648 A12 1.99351 0.00027 0.00000 0.00011 0.00418 1.99769 A13 1.81251 0.00015 0.00000 0.00583 0.00562 1.81813 A14 1.62184 -0.00097 0.00000 -0.00414 -0.00535 1.61648 A15 1.76186 0.00075 0.00000 0.00319 0.00236 1.76422 A16 2.06736 0.00008 0.00000 0.00164 -0.00102 2.06634 A17 2.08619 -0.00031 0.00000 -0.00442 -0.00455 2.08164 A18 1.99351 0.00027 0.00000 0.00008 0.00418 1.99769 A19 2.10381 0.00146 0.00000 -0.00049 0.00114 2.10496 A20 2.05289 -0.00074 0.00000 0.00286 0.00187 2.05476 A21 2.05289 -0.00074 0.00000 0.00273 0.00187 2.05476 A22 2.06736 0.00008 0.00000 0.00139 -0.00102 2.06634 A23 2.08619 -0.00031 0.00000 -0.00412 -0.00455 2.08164 A24 1.99351 0.00027 0.00000 0.00011 0.00418 1.99769 A25 1.81251 0.00015 0.00000 0.00583 0.00562 1.81813 A26 1.76186 0.00075 0.00000 0.00319 0.00236 1.76422 A27 1.62184 -0.00097 0.00000 -0.00414 -0.00535 1.61648 A28 1.81251 0.00015 0.00000 0.00559 0.00562 1.81813 A29 1.62184 -0.00097 0.00000 -0.00379 -0.00535 1.61648 A30 1.76186 0.00075 0.00000 0.00293 0.00236 1.76422 D1 3.06826 -0.00024 0.00000 -0.00683 -0.00760 3.06066 D2 0.33879 0.00002 0.00000 -0.02108 -0.02130 0.31749 D3 -0.64094 -0.00009 0.00000 -0.01193 -0.00890 -0.64984 D4 2.91277 0.00016 0.00000 -0.02618 -0.02260 2.89018 D5 -1.12443 0.00113 0.00000 0.01019 0.01228 -1.11215 D6 -3.06826 0.00024 0.00000 0.00460 0.00760 -3.06066 D7 0.64094 0.00009 0.00000 0.00953 0.00890 0.64984 D8 1.60504 0.00088 0.00000 0.02447 0.02598 1.63102 D9 -0.33879 -0.00002 0.00000 0.01888 0.02130 -0.31749 D10 -2.91277 -0.00016 0.00000 0.02381 0.02260 -2.89018 D11 0.00000 0.00000 0.00000 0.00268 0.00000 0.00000 D12 2.09891 -0.00019 0.00000 0.00428 -0.00164 2.09728 D13 -2.17090 -0.00004 0.00000 0.00384 0.00173 -2.16917 D14 2.17090 0.00004 0.00000 0.00163 -0.00173 2.16917 D15 -2.01337 -0.00016 0.00000 0.00323 -0.00337 -2.01674 D16 0.00000 0.00000 0.00000 0.00279 0.00000 0.00000 D17 -2.09891 0.00019 0.00000 0.00128 0.00164 -2.09728 D18 0.00000 0.00000 0.00000 0.00287 0.00000 0.00000 D19 2.01337 0.00016 0.00000 0.00244 0.00337 2.01674 D20 1.12443 -0.00113 0.00000 -0.01277 -0.01228 1.11215 D21 -1.60504 -0.00088 0.00000 -0.02702 -0.02598 -1.63102 D22 -0.64094 -0.00009 0.00000 -0.01193 -0.00890 -0.64984 D23 2.91277 0.00016 0.00000 -0.02618 -0.02260 2.89018 D24 3.06826 -0.00024 0.00000 -0.00683 -0.00760 3.06066 D25 0.33879 0.00002 0.00000 -0.02108 -0.02130 0.31749 D26 0.64094 0.00009 0.00000 0.00953 0.00890 0.64984 D27 -3.06826 0.00024 0.00000 0.00460 0.00760 -3.06066 D28 -2.91277 -0.00016 0.00000 0.02381 0.02260 -2.89018 D29 -0.33879 -0.00002 0.00000 0.01888 0.02130 -0.31749 D30 1.12443 -0.00113 0.00000 -0.01277 -0.01228 1.11215 D31 -1.60504 -0.00088 0.00000 -0.02702 -0.02598 -1.63102 D32 0.00000 0.00000 0.00000 0.00268 0.00000 0.00000 D33 -2.09891 0.00019 0.00000 0.00128 0.00164 -2.09728 D34 2.17090 0.00004 0.00000 0.00163 -0.00173 2.16917 D35 -2.17090 -0.00004 0.00000 0.00384 0.00173 -2.16917 D36 2.01337 0.00016 0.00000 0.00244 0.00337 2.01674 D37 0.00000 0.00000 0.00000 0.00279 0.00000 0.00000 D38 2.09891 -0.00019 0.00000 0.00428 -0.00164 2.09728 D39 0.00000 0.00000 0.00000 0.00287 0.00000 0.00000 D40 -2.01337 -0.00016 0.00000 0.00323 -0.00337 -2.01674 D41 -1.12443 0.00113 0.00000 0.01019 0.01228 -1.11215 D42 1.60504 0.00088 0.00000 0.02447 0.02598 1.63102 Item Value Threshold Converged? Maximum Force 0.004216 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.061394 0.001800 NO RMS Displacement 0.012466 0.001200 NO Predicted change in Energy=-1.246280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878504 2.219050 -1.438366 2 6 0 -0.607917 0.909063 -1.792402 3 6 0 -0.665257 -0.101782 -0.849254 4 6 0 0.848881 0.383950 0.516221 5 6 0 1.395662 1.551807 0.014459 6 6 0 0.635634 2.704782 -0.072891 7 1 0 -0.754919 2.996931 -2.169132 8 1 0 -0.007972 0.740976 -2.671756 9 1 0 2.253403 1.466420 -0.632410 10 1 0 -0.071579 2.912958 0.712796 11 1 0 1.057614 3.578388 -0.534559 12 1 0 -1.656811 2.404419 -0.716793 13 1 0 -0.378606 -1.098610 -1.129534 14 1 0 -1.430938 -0.053839 -0.092797 15 1 0 0.154294 0.454699 1.336792 16 1 0 1.433927 -0.517153 0.505039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383699 0.000000 3 C 2.403912 1.383699 0.000000 4 C 3.189336 2.779882 2.095966 0.000000 5 C 2.779882 2.773480 2.779882 1.383699 0.000000 6 C 2.095966 2.779882 3.189336 2.403912 1.383699 7 H 1.074426 2.126671 3.369294 4.075656 3.388429 8 H 2.112766 1.077706 2.112766 3.320371 3.137417 9 H 3.320371 3.137417 3.320371 2.112766 1.077706 10 H 2.400028 3.252579 3.446899 2.698475 2.119718 11 H 2.532433 3.388429 4.075656 3.369294 2.126671 12 H 1.077401 2.119718 2.698475 3.446899 3.252579 13 H 3.369294 2.126671 1.074426 2.532433 3.388429 14 H 2.698475 2.119718 1.077401 2.400028 3.252579 15 H 3.446899 3.252579 2.400028 1.077401 2.119718 16 H 4.075656 3.388429 2.532433 1.074426 2.126671 6 7 8 9 10 6 C 0.000000 7 H 2.532433 0.000000 8 H 3.320371 2.428970 0.000000 9 H 2.112766 3.708637 3.130339 0.000000 10 H 1.077401 2.963025 4.022032 3.050835 0.000000 11 H 1.074426 2.509023 3.708637 2.428970 1.809356 12 H 2.400028 1.809356 3.050835 4.022032 2.194378 13 H 4.075656 4.242149 2.428970 3.708637 4.425056 14 H 3.446899 3.751716 3.050835 4.022032 3.361357 15 H 2.698475 4.425056 4.022032 3.050835 2.546257 16 H 3.369294 4.928593 3.708637 2.428970 3.751716 11 12 13 14 15 11 H 0.000000 12 H 2.963025 0.000000 13 H 4.928593 3.751716 0.000000 14 H 4.425056 2.546257 1.809356 0.000000 15 H 3.751716 3.361357 2.963025 2.194378 0.000000 16 H 4.242149 4.425056 2.509023 2.963025 1.809356 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 1.201956 1.047983 0.179134 2 6 0 0.000000 1.386740 -0.416828 3 6 0 -1.201956 1.047983 0.179134 4 6 0 -1.201956 -1.047983 0.179134 5 6 0 0.000000 -1.386740 -0.416828 6 6 0 1.201956 -1.047983 0.179134 7 1 0 2.121075 1.254511 -0.337545 8 1 0 0.000000 1.565169 -1.479661 9 1 0 0.000000 -1.565169 -1.479661 10 1 0 1.273128 -1.097189 1.253055 11 1 0 2.121075 -1.254511 -0.337545 12 1 0 1.273128 1.097189 1.253055 13 1 0 -2.121075 1.254511 -0.337545 14 1 0 -1.273128 1.097189 1.253055 15 1 0 -1.273128 -1.097189 1.253055 16 1 0 -2.121075 -1.254511 -0.337545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561397 3.8311940 2.4178315 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 229.7425369756 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) = -231.602405154 A.U. after 9 cycles Convg = 0.6735D-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 -0.003422386 0.000315690 -0.002464531 2 6 0.000223094 0.000389863 0.001455128 3 6 -0.003207297 -0.002025194 -0.001870329 4 6 0.002578856 -0.000169010 0.003347721 5 6 -0.001509954 -0.000166094 -0.000107764 6 6 0.002363767 0.002171874 0.002753519 7 1 -0.000469778 0.000149575 0.000076593 8 1 -0.000276050 0.000267147 0.001152362 9 1 -0.001162050 -0.000017079 0.000353353 10 1 0.000701819 -0.000486448 -0.002039219 11 1 -0.000101628 0.000267677 0.000408597 12 1 0.002051620 -0.000053435 -0.000821945 13 1 -0.000440095 -0.000173478 0.000158596 14 1 0.002045915 0.000008651 -0.000837705 15 1 0.000696114 -0.000424362 -0.002054978 16 1 -0.000071945 -0.000055376 0.000490600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003422386 RMS 0.001441069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002591063 RMS 0.000820001 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01162 0.01374 0.02004 0.03568 Eigenvalues --- 0.03977 0.04199 0.05319 0.05326 0.06169 Eigenvalues --- 0.06246 0.06468 0.06718 0.06784 0.07091 Eigenvalues --- 0.07886 0.08222 0.08283 0.08285 0.08647 Eigenvalues --- 0.09942 0.09998 0.14778 0.14812 0.16141 Eigenvalues --- 0.16860 0.19276 0.30955 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34480 Eigenvalues --- 0.34598 0.34676 0.38528 0.40149 0.40552 Eigenvalues --- 0.42158 0.509701000.000001000.000001000.00000 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 0.21774 0.21774 0.21472 0.21472 0.21472 D40 D16 D37 D17 D33 1 0.21472 0.21170 0.21170 0.21066 0.21066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.00305 0.00000 0.00586 2 R2 0.00410 0.00000 -0.00128 0.01162 3 R3 0.00301 0.00000 0.00000 0.01374 4 R4 -0.05306 -0.00305 0.00000 0.02004 5 R5 0.00000 0.00000 0.00025 0.03568 6 R6 0.58294 0.00000 0.00000 0.03977 7 R7 -0.00410 0.00000 0.00000 0.04199 8 R8 -0.00301 0.00000 0.00000 0.05319 9 R9 -0.05306 0.00305 0.00000 0.05326 10 R10 -0.00301 0.00000 0.00000 0.06169 11 R11 -0.00410 0.00000 -0.00037 0.06246 12 R12 0.05306 -0.00305 0.00000 0.06468 13 R13 0.00000 0.00000 0.00000 0.06718 14 R14 0.00301 0.00000 0.00000 0.06784 15 R15 0.00410 0.00000 -0.00040 0.07091 16 R16 -0.58294 0.00000 0.00000 0.07886 17 A1 -0.04620 -0.01085 0.00000 0.08222 18 A2 -0.01727 0.00909 0.00076 0.08283 19 A3 -0.02260 -0.00122 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08647 21 A5 -0.00671 0.00484 0.00000 0.09942 22 A6 0.00671 -0.00484 -0.00004 0.09998 23 A7 -0.10984 -0.00889 0.00000 0.14778 24 A8 0.04620 0.01085 0.00000 0.14812 25 A9 0.01727 -0.00909 0.00000 0.16141 26 A10 -0.04323 -0.00988 0.00073 0.16860 27 A11 -0.00101 0.01333 0.00000 0.19276 28 A12 0.02260 0.00122 0.00255 0.30955 29 A13 -0.10984 0.00889 0.00000 0.34434 30 A14 -0.00101 -0.01333 0.00000 0.34434 31 A15 -0.04323 0.00988 0.00000 0.34434 32 A16 0.01727 0.00909 0.00000 0.34442 33 A17 0.04620 -0.01085 0.00000 0.34442 34 A18 0.02260 -0.00122 0.00000 0.34442 35 A19 0.00000 0.00000 0.00069 0.34480 36 A20 0.00671 0.00484 0.00000 0.34598 37 A21 -0.00671 -0.00484 -0.00381 0.34676 38 A22 -0.01727 -0.00909 0.00000 0.38528 39 A23 -0.04620 0.01085 -0.00502 0.40149 40 A24 -0.02260 0.00122 0.00000 0.40552 41 A25 0.10984 0.00889 0.00000 0.42158 42 A26 0.04323 0.00988 -0.00308 0.50970 43 A27 0.00101 -0.01333 0.000001000.00000 44 A28 0.10984 -0.00889 0.000001000.00000 45 A29 0.00101 0.01333 0.000001000.00000 46 A30 0.04323 -0.00988 0.000001000.00000 47 D1 0.16454 -0.08433 0.000001000.00000 48 D2 0.16306 -0.08326 0.000001000.00000 49 D3 -0.00463 -0.09027 0.000001000.00000 50 D4 -0.00611 -0.08920 0.000001000.00000 51 D5 0.05617 -0.09756 0.000001000.00000 52 D6 0.16454 -0.08433 0.000001000.00000 53 D7 -0.00463 -0.09027 0.000001000.00000 54 D8 0.05469 -0.09649 0.000001000.00000 55 D9 0.16306 -0.08326 0.000001000.00000 56 D10 -0.00611 -0.08920 0.000001000.00000 57 D11 0.00000 0.20358 0.000001000.00000 58 D12 -0.00411 0.21066 0.000001000.00000 59 D13 0.01267 0.20764 0.000001000.00000 60 D14 -0.01267 0.20764 0.000001000.00000 61 D15 -0.01678 0.21472 0.000001000.00000 62 D16 0.00000 0.21170 0.000001000.00000 63 D17 0.00411 0.21066 0.000001000.00000 64 D18 0.00000 0.21774 0.000001000.00000 65 D19 0.01678 0.21472 0.000001000.00000 66 D20 -0.05617 -0.09756 0.000001000.00000 67 D21 -0.05469 -0.09649 0.000001000.00000 68 D22 0.00463 -0.09027 0.000001000.00000 69 D23 0.00611 -0.08920 0.000001000.00000 70 D24 -0.16454 -0.08433 0.000001000.00000 71 D25 -0.16306 -0.08326 0.000001000.00000 72 D26 0.00463 -0.09027 0.000001000.00000 73 D27 -0.16454 -0.08433 0.000001000.00000 74 D28 0.00611 -0.08920 0.000001000.00000 75 D29 -0.16306 -0.08326 0.000001000.00000 76 D30 0.05617 -0.09756 0.000001000.00000 77 D31 0.05469 -0.09649 0.000001000.00000 78 D32 0.00000 0.20358 0.000001000.00000 79 D33 -0.00411 0.21066 0.000001000.00000 80 D34 0.01267 0.20764 0.000001000.00000 81 D35 -0.01267 0.20764 0.000001000.00000 82 D36 -0.01678 0.21472 0.000001000.00000 83 D37 0.00000 0.21170 0.000001000.00000 84 D38 0.00411 0.21066 0.000001000.00000 85 D39 0.00000 0.21774 0.000001000.00000 86 D40 0.01678 0.21472 0.000001000.00000 87 D41 -0.05617 -0.09756 0.000001000.00000 88 D42 -0.05469 -0.09649 0.000001000.00000 RFO step: Lambda0=5.862428534D-03 Lambda=-2.98458683D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01041304 RMS(Int)= 0.00011701 Iteration 2 RMS(Cart)= 0.00011839 RMS(Int)= 0.00005578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005578 ClnCor: largest displacement from symmetrization is 1.06D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61481 0.00052 0.00000 0.00140 0.00198 2.61679 R2 2.03037 0.00000 0.00000 -0.00030 -0.00030 2.03007 R3 2.03599 -0.00204 0.00000 -0.00683 -0.01131 2.02468 R4 2.61481 0.00052 0.00000 0.00148 0.00198 2.61679 R5 2.03657 -0.00114 0.00000 -0.00185 -0.00185 2.03472 R6 3.96080 0.00242 0.00000 0.01888 0.01827 3.97907 R7 2.03037 0.00000 0.00000 -0.00030 -0.00030 2.03007 R8 2.03599 -0.00204 0.00000 -0.00683 -0.01131 2.02468 R9 2.61481 0.00052 0.00000 0.00140 0.00198 2.61679 R10 2.03599 -0.00204 0.00000 -0.00683 -0.01131 2.02468 R11 2.03037 0.00000 0.00000 -0.00030 -0.00030 2.03007 R12 2.61481 0.00052 0.00000 0.00148 0.00198 2.61679 R13 2.03657 -0.00114 0.00000 -0.00185 -0.00185 2.03472 R14 2.03599 -0.00204 0.00000 -0.00683 -0.01131 2.02468 R15 2.03037 0.00000 0.00000 -0.00030 -0.00030 2.03007 R16 3.96080 0.00242 0.00000 0.01888 0.01827 3.97907 A1 2.08164 0.00022 0.00000 0.00335 0.00345 2.08509 A2 2.06634 0.00024 0.00000 0.00318 0.00581 2.07215 A3 1.99769 -0.00016 0.00000 -0.00068 -0.00474 1.99295 A4 2.10496 0.00259 0.00000 0.01528 0.01346 2.11842 A5 2.05476 -0.00123 0.00000 -0.00160 -0.00086 2.05390 A6 2.05476 -0.00123 0.00000 -0.00148 -0.00086 2.05390 A7 1.81813 -0.00056 0.00000 -0.00532 -0.00530 1.81283 A8 2.08164 0.00022 0.00000 0.00307 0.00345 2.08509 A9 2.06634 0.00024 0.00000 0.00342 0.00581 2.07215 A10 1.76422 0.00052 0.00000 0.00092 0.00148 1.76570 A11 1.61648 -0.00052 0.00000 -0.00639 -0.00488 1.61161 A12 1.99769 -0.00016 0.00000 -0.00071 -0.00474 1.99295 A13 1.81813 -0.00056 0.00000 -0.00555 -0.00530 1.81283 A14 1.61648 -0.00052 0.00000 -0.00604 -0.00488 1.61161 A15 1.76422 0.00052 0.00000 0.00067 0.00148 1.76570 A16 2.06634 0.00024 0.00000 0.00318 0.00581 2.07215 A17 2.08164 0.00022 0.00000 0.00335 0.00345 2.08509 A18 1.99769 -0.00016 0.00000 -0.00068 -0.00474 1.99295 A19 2.10496 0.00259 0.00000 0.01528 0.01346 2.11842 A20 2.05476 -0.00123 0.00000 -0.00160 -0.00086 2.05390 A21 2.05476 -0.00123 0.00000 -0.00148 -0.00086 2.05390 A22 2.06634 0.00024 0.00000 0.00342 0.00581 2.07215 A23 2.08164 0.00022 0.00000 0.00307 0.00345 2.08509 A24 1.99769 -0.00016 0.00000 -0.00071 -0.00474 1.99295 A25 1.81813 -0.00056 0.00000 -0.00555 -0.00530 1.81283 A26 1.76422 0.00052 0.00000 0.00067 0.00148 1.76570 A27 1.61648 -0.00052 0.00000 -0.00604 -0.00488 1.61161 A28 1.81813 -0.00056 0.00000 -0.00532 -0.00530 1.81283 A29 1.61648 -0.00052 0.00000 -0.00639 -0.00488 1.61161 A30 1.76422 0.00052 0.00000 0.00092 0.00148 1.76570 D1 3.06066 0.00005 0.00000 0.00239 0.00318 3.06384 D2 0.31749 0.00002 0.00000 -0.03093 -0.03076 0.28673 D3 -0.64984 0.00055 0.00000 0.01319 0.01031 -0.63953 D4 2.89018 0.00052 0.00000 -0.02013 -0.02364 2.86654 D5 -1.11215 0.00032 0.00000 -0.00127 -0.00337 -1.11553 D6 -3.06066 -0.00005 0.00000 -0.00020 -0.00318 -3.06384 D7 0.64984 -0.00055 0.00000 -0.01084 -0.01031 0.63953 D8 1.63102 0.00035 0.00000 0.03203 0.03057 1.66159 D9 -0.31749 -0.00002 0.00000 0.03310 0.03076 -0.28673 D10 -2.89018 -0.00052 0.00000 0.02245 0.02364 -2.86654 D11 0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 D12 2.09728 -0.00003 0.00000 -0.00234 0.00353 2.10080 D13 -2.16917 -0.00025 0.00000 -0.00439 -0.00231 -2.17147 D14 2.16917 0.00025 0.00000 -0.00101 0.00231 2.17147 D15 -2.01674 0.00022 0.00000 -0.00070 0.00583 -2.01091 D16 0.00000 0.00000 0.00000 -0.00275 0.00000 0.00000 D17 -2.09728 0.00003 0.00000 -0.00314 -0.00353 -2.10080 D18 0.00000 0.00000 0.00000 -0.00283 0.00000 0.00000 D19 2.01674 -0.00022 0.00000 -0.00488 -0.00583 2.01091 D20 1.11215 -0.00032 0.00000 0.00380 0.00337 1.11553 D21 -1.63102 -0.00035 0.00000 -0.02952 -0.03057 -1.66159 D22 -0.64984 0.00055 0.00000 0.01319 0.01031 -0.63953 D23 2.89018 0.00052 0.00000 -0.02013 -0.02364 2.86654 D24 3.06066 0.00005 0.00000 0.00239 0.00318 3.06384 D25 0.31749 0.00002 0.00000 -0.03093 -0.03076 0.28673 D26 0.64984 -0.00055 0.00000 -0.01084 -0.01031 0.63953 D27 -3.06066 -0.00005 0.00000 -0.00020 -0.00318 -3.06384 D28 -2.89018 -0.00052 0.00000 0.02245 0.02364 -2.86654 D29 -0.31749 -0.00002 0.00000 0.03310 0.03076 -0.28673 D30 1.11215 -0.00032 0.00000 0.00380 0.00337 1.11553 D31 -1.63102 -0.00035 0.00000 -0.02952 -0.03057 -1.66159 D32 0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 D33 -2.09728 0.00003 0.00000 -0.00314 -0.00353 -2.10080 D34 2.16917 0.00025 0.00000 -0.00101 0.00231 2.17147 D35 -2.16917 -0.00025 0.00000 -0.00439 -0.00231 -2.17147 D36 2.01674 -0.00022 0.00000 -0.00488 -0.00583 2.01091 D37 0.00000 0.00000 0.00000 -0.00275 0.00000 0.00000 D38 2.09728 -0.00003 0.00000 -0.00234 0.00353 2.10080 D39 0.00000 0.00000 0.00000 -0.00283 0.00000 0.00000 D40 -2.01674 0.00022 0.00000 -0.00070 0.00583 -2.01091 D41 -1.11215 0.00032 0.00000 -0.00127 -0.00337 -1.11553 D42 1.63102 0.00035 0.00000 0.03203 0.03057 1.66159 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.046529 0.001800 NO RMS Displacement 0.010656 0.001200 NO Predicted change in Energy=-1.252661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883102 2.223346 -1.442217 2 6 0 -0.610384 0.910219 -1.786955 3 6 0 -0.668880 -0.108104 -0.850409 4 6 0 0.852243 0.379869 0.521365 5 6 0 1.390256 1.552020 0.017256 6 6 0 0.638021 2.711319 -0.070442 7 1 0 -0.758893 2.998844 -2.175174 8 1 0 -0.032594 0.736915 -2.678844 9 1 0 2.262512 1.473179 -0.609079 10 1 0 -0.069559 2.925926 0.704932 11 1 0 1.062834 3.583250 -0.532310 12 1 0 -1.653840 2.417693 -0.723799 13 1 0 -0.381927 -1.103802 -1.133772 14 1 0 -1.425435 -0.068116 -0.092809 15 1 0 0.158846 0.440118 1.335921 16 1 0 1.439800 -0.519396 0.509092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384746 0.000000 3 C 2.414910 1.384746 0.000000 4 C 3.203980 2.783684 2.105635 0.000000 5 C 2.783684 2.769413 2.783684 1.384746 0.000000 6 C 2.105635 2.783684 3.203980 2.414910 1.384746 7 H 1.074268 2.129583 3.378791 4.089757 3.393949 8 H 2.112366 1.076727 2.112366 3.339424 3.155606 9 H 3.339424 3.155606 3.339424 2.112366 1.076727 10 H 2.401191 3.250395 3.461735 2.714005 2.119334 11 H 2.542427 3.393949 4.089757 3.378791 2.129583 12 H 1.071416 2.119334 2.714005 3.461735 3.250395 13 H 3.378791 2.129583 1.074268 2.542427 3.393949 14 H 2.714005 2.119334 1.071416 2.401191 3.250395 15 H 3.461735 3.250395 2.401191 1.071416 2.119334 16 H 4.089757 3.393949 2.542427 1.074268 2.129583 6 7 8 9 10 6 C 0.000000 7 H 2.542427 0.000000 8 H 3.339424 2.428480 0.000000 9 H 2.112366 3.729503 3.177030 0.000000 10 H 1.071416 2.962348 4.030270 3.045596 0.000000 11 H 1.074268 2.521750 3.729503 2.428480 1.801432 12 H 2.401191 1.801432 3.045596 4.030270 2.193061 13 H 4.089757 4.249509 2.428480 3.729503 4.440396 14 H 3.461735 3.766532 3.045596 4.030270 3.382170 15 H 2.714005 4.440396 4.030270 3.045596 2.574793 16 H 3.378791 4.941411 3.729503 2.428480 3.766532 11 12 13 14 15 11 H 0.000000 12 H 2.962348 0.000000 13 H 4.941411 3.766532 0.000000 14 H 4.440396 2.574793 1.801432 0.000000 15 H 3.766532 3.382170 2.962348 2.193061 0.000000 16 H 4.249509 4.440396 2.521750 2.962348 1.801432 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 1.207455 1.052817 0.178173 2 6 0 0.000000 1.384706 -0.412949 3 6 0 -1.207455 1.052817 0.178173 4 6 0 -1.207455 -1.052817 0.178173 5 6 0 0.000000 -1.384706 -0.412949 6 6 0 1.207455 -1.052817 0.178173 7 1 0 2.124754 1.260875 -0.340792 8 1 0 0.000000 1.588515 -1.470211 9 1 0 0.000000 -1.588515 -1.470211 10 1 0 1.287397 -1.096530 1.245708 11 1 0 2.124754 -1.260875 -0.340792 12 1 0 1.287397 1.096530 1.245708 13 1 0 -2.124754 1.260875 -0.340792 14 1 0 -1.287397 1.096530 1.245708 15 1 0 -1.287397 -1.096530 1.245708 16 1 0 -2.124754 -1.260875 -0.340792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5303445 3.8212087 2.4016813 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 229.3936818033 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) = -231.602440470 A.U. after 9 cycles Convg = 0.7028D-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 0.000245201 -0.002326425 -0.003792803 2 6 -0.003072907 -0.000301392 -0.000075020 3 6 0.000007766 0.000257663 -0.004448739 4 6 0.004100821 0.001570705 -0.000757554 5 6 0.000305940 0.000782534 0.002972081 6 6 0.004338256 -0.001013382 -0.000101618 7 1 -0.000060644 -0.000358452 -0.000498305 8 1 0.001427054 0.000471929 0.001342619 9 1 -0.001484194 -0.000461993 -0.001282792 10 1 -0.002412194 -0.000324742 0.001229406 11 1 0.000591709 -0.000149178 0.000089997 12 1 -0.000942950 0.000146588 0.002554395 13 1 -0.000099421 0.000063576 -0.000605431 14 1 -0.001014062 0.000920526 0.002357941 15 1 -0.002483306 0.000449196 0.001032952 16 1 0.000552931 0.000272849 -0.000017129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448739 RMS 0.001694951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002429356 RMS 0.000863131 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 --- 0.00588 0.01165 0.01380 0.01974 0.03115 Eigenvalues --- 0.03989 0.04135 0.05307 0.05316 0.06196 Eigenvalues --- 0.06247 0.06446 0.06685 0.06773 0.06984 Eigenvalues --- 0.07868 0.08179 0.08203 0.08280 0.08655 Eigenvalues --- 0.09910 0.09984 0.14979 0.15004 0.16052 Eigenvalues --- 0.17257 0.19293 0.30313 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34480 Eigenvalues --- 0.34598 0.35059 0.38508 0.39635 0.40579 Eigenvalues --- 0.42183 0.499751000.000001000.000001000.00000 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 0.21774 0.21774 0.21469 0.21469 0.21469 D40 D16 D37 D17 D33 1 0.21469 0.21165 0.21165 0.21052 0.21052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.00302 0.00000 0.00588 2 R2 0.00410 0.00000 0.00013 0.01165 3 R3 0.00301 0.00000 0.00000 0.01380 4 R4 -0.05302 -0.00302 0.00000 0.01974 5 R5 0.00000 0.00000 0.00065 0.03115 6 R6 0.58326 0.00000 0.00000 0.03989 7 R7 -0.00410 0.00000 0.00000 0.04135 8 R8 -0.00301 0.00000 0.00000 0.05307 9 R9 -0.05302 0.00302 0.00000 0.05316 10 R10 -0.00301 0.00000 0.00000 0.06196 11 R11 -0.00410 0.00000 0.00005 0.06247 12 R12 0.05302 -0.00302 0.00000 0.06446 13 R13 0.00000 0.00000 0.00000 0.06685 14 R14 0.00301 0.00000 0.00000 0.06773 15 R15 0.00410 0.00000 -0.00100 0.06984 16 R16 -0.58326 0.00000 0.00000 0.07868 17 A1 -0.04583 -0.01090 0.00069 0.08179 18 A2 -0.01657 0.00926 0.00000 0.08203 19 A3 -0.02206 -0.00120 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08655 21 A5 -0.00678 0.00439 0.00000 0.09910 22 A6 0.00678 -0.00439 0.00011 0.09984 23 A7 -0.10979 -0.00875 0.00000 0.14979 24 A8 0.04583 0.01090 0.00000 0.15004 25 A9 0.01657 -0.00926 0.00000 0.16052 26 A10 -0.04338 -0.00998 -0.00279 0.17257 27 A11 -0.00013 0.01343 0.00000 0.19293 28 A12 0.02206 0.00120 0.00106 0.30313 29 A13 -0.10979 0.00875 0.00000 0.34434 30 A14 -0.00013 -0.01343 0.00000 0.34434 31 A15 -0.04338 0.00998 0.00000 0.34434 32 A16 0.01657 0.00926 0.00000 0.34442 33 A17 0.04583 -0.01090 0.00000 0.34442 34 A18 0.02206 -0.00120 0.00000 0.34442 35 A19 0.00000 0.00000 -0.00037 0.34480 36 A20 0.00678 0.00439 0.00000 0.34598 37 A21 -0.00678 -0.00439 0.00476 0.35059 38 A22 -0.01657 -0.00926 0.00000 0.38508 39 A23 -0.04583 0.01090 0.00091 0.39635 40 A24 -0.02206 0.00120 0.00000 0.40579 41 A25 0.10979 0.00875 0.00000 0.42183 42 A26 0.04338 0.00998 -0.00558 0.49975 43 A27 0.00013 -0.01343 0.000001000.00000 44 A28 0.10979 -0.00875 0.000001000.00000 45 A29 0.00013 0.01343 0.000001000.00000 46 A30 0.04338 -0.00998 0.000001000.00000 47 D1 0.16456 -0.08444 0.000001000.00000 48 D2 0.16320 -0.08356 0.000001000.00000 49 D3 -0.00520 -0.09026 0.000001000.00000 50 D4 -0.00656 -0.08938 0.000001000.00000 51 D5 0.05536 -0.09774 0.000001000.00000 52 D6 0.16456 -0.08444 0.000001000.00000 53 D7 -0.00520 -0.09026 0.000001000.00000 54 D8 0.05400 -0.09686 0.000001000.00000 55 D9 0.16320 -0.08356 0.000001000.00000 56 D10 -0.00656 -0.08938 0.000001000.00000 57 D11 0.00000 0.20331 0.000001000.00000 58 D12 -0.00376 0.21052 0.000001000.00000 59 D13 0.01291 0.20748 0.000001000.00000 60 D14 -0.01291 0.20748 0.000001000.00000 61 D15 -0.01667 0.21469 0.000001000.00000 62 D16 0.00000 0.21165 0.000001000.00000 63 D17 0.00376 0.21052 0.000001000.00000 64 D18 0.00000 0.21774 0.000001000.00000 65 D19 0.01667 0.21469 0.000001000.00000 66 D20 -0.05536 -0.09774 0.000001000.00000 67 D21 -0.05400 -0.09686 0.000001000.00000 68 D22 0.00520 -0.09026 0.000001000.00000 69 D23 0.00656 -0.08938 0.000001000.00000 70 D24 -0.16456 -0.08444 0.000001000.00000 71 D25 -0.16320 -0.08356 0.000001000.00000 72 D26 0.00520 -0.09026 0.000001000.00000 73 D27 -0.16456 -0.08444 0.000001000.00000 74 D28 0.00656 -0.08938 0.000001000.00000 75 D29 -0.16320 -0.08356 0.000001000.00000 76 D30 0.05536 -0.09774 0.000001000.00000 77 D31 0.05400 -0.09686 0.000001000.00000 78 D32 0.00000 0.20331 0.000001000.00000 79 D33 -0.00376 0.21052 0.000001000.00000 80 D34 0.01291 0.20748 0.000001000.00000 81 D35 -0.01291 0.20748 0.000001000.00000 82 D36 -0.01667 0.21469 0.000001000.00000 83 D37 0.00000 0.21165 0.000001000.00000 84 D38 0.00376 0.21052 0.000001000.00000 85 D39 0.00000 0.21774 0.000001000.00000 86 D40 0.01667 0.21469 0.000001000.00000 87 D41 -0.05536 -0.09774 0.000001000.00000 88 D42 -0.05400 -0.09686 0.000001000.00000 RFO step: Lambda0=5.875801971D-03 Lambda=-2.13319282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00408521 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 ClnCor: largest displacement from symmetrization is 3.28D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61679 -0.00211 0.00000 -0.00295 -0.00313 2.61366 R2 2.03007 0.00007 0.00000 0.00010 0.00010 2.03017 R3 2.02468 0.00242 0.00000 0.00641 0.00780 2.03248 R4 2.61679 -0.00211 0.00000 -0.00298 -0.00313 2.61366 R5 2.03472 -0.00042 0.00000 0.00046 0.00046 2.03517 R6 3.97907 0.00243 0.00000 0.00874 0.00893 3.98800 R7 2.03007 0.00007 0.00000 0.00010 0.00010 2.03017 R8 2.02468 0.00242 0.00000 0.00641 0.00780 2.03248 R9 2.61679 -0.00211 0.00000 -0.00295 -0.00313 2.61366 R10 2.02468 0.00242 0.00000 0.00641 0.00780 2.03248 R11 2.03007 0.00007 0.00000 0.00010 0.00010 2.03017 R12 2.61679 -0.00211 0.00000 -0.00298 -0.00313 2.61366 R13 2.03472 -0.00042 0.00000 0.00046 0.00046 2.03517 R14 2.02468 0.00242 0.00000 0.00641 0.00780 2.03248 R15 2.03007 0.00007 0.00000 0.00010 0.00010 2.03017 R16 3.97907 0.00243 0.00000 0.00874 0.00893 3.98800 A1 2.08509 -0.00033 0.00000 -0.00089 -0.00093 2.08416 A2 2.07215 0.00004 0.00000 -0.00003 -0.00087 2.07129 A3 1.99295 0.00041 0.00000 0.00422 0.00547 1.99842 A4 2.11842 -0.00028 0.00000 -0.00509 -0.00458 2.11384 A5 2.05390 0.00002 0.00000 0.00179 0.00148 2.05539 A6 2.05390 0.00002 0.00000 0.00175 0.00148 2.05539 A7 1.81283 0.00033 0.00000 0.00068 0.00069 1.81352 A8 2.08509 -0.00033 0.00000 -0.00080 -0.00093 2.08416 A9 2.07215 0.00004 0.00000 -0.00010 -0.00087 2.07129 A10 1.76570 0.00029 0.00000 -0.00251 -0.00269 1.76301 A11 1.61161 -0.00083 0.00000 -0.00425 -0.00472 1.60688 A12 1.99295 0.00041 0.00000 0.00423 0.00547 1.99842 A13 1.81283 0.00033 0.00000 0.00075 0.00069 1.81352 A14 1.61161 -0.00083 0.00000 -0.00436 -0.00472 1.60688 A15 1.76570 0.00029 0.00000 -0.00243 -0.00269 1.76301 A16 2.07215 0.00004 0.00000 -0.00003 -0.00087 2.07129 A17 2.08509 -0.00033 0.00000 -0.00089 -0.00093 2.08416 A18 1.99295 0.00041 0.00000 0.00422 0.00547 1.99842 A19 2.11842 -0.00028 0.00000 -0.00509 -0.00458 2.11384 A20 2.05390 0.00002 0.00000 0.00179 0.00148 2.05539 A21 2.05390 0.00002 0.00000 0.00175 0.00148 2.05539 A22 2.07215 0.00004 0.00000 -0.00010 -0.00087 2.07129 A23 2.08509 -0.00033 0.00000 -0.00080 -0.00093 2.08416 A24 1.99295 0.00041 0.00000 0.00423 0.00547 1.99842 A25 1.81283 0.00033 0.00000 0.00075 0.00069 1.81352 A26 1.76570 0.00029 0.00000 -0.00243 -0.00269 1.76301 A27 1.61161 -0.00083 0.00000 -0.00436 -0.00472 1.60688 A28 1.81283 0.00033 0.00000 0.00068 0.00069 1.81352 A29 1.61161 -0.00083 0.00000 -0.00425 -0.00472 1.60688 A30 1.76570 0.00029 0.00000 -0.00251 -0.00269 1.76301 D1 3.06384 -0.00011 0.00000 -0.00192 -0.00216 3.06168 D2 0.28673 0.00063 0.00000 0.00246 0.00240 0.28912 D3 -0.63953 0.00024 0.00000 0.00579 0.00669 -0.63284 D4 2.86654 0.00098 0.00000 0.01016 0.01124 2.87778 D5 -1.11553 0.00054 0.00000 -0.00181 -0.00117 -1.11669 D6 -3.06384 0.00011 0.00000 0.00123 0.00216 -3.06168 D7 0.63953 -0.00024 0.00000 -0.00652 -0.00669 0.63284 D8 1.66159 -0.00020 0.00000 -0.00618 -0.00572 1.65587 D9 -0.28673 -0.00063 0.00000 -0.00313 -0.00240 -0.28912 D10 -2.86654 -0.00098 0.00000 -0.01088 -0.01124 -2.87778 D11 0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 D12 2.10080 -0.00015 0.00000 -0.00041 -0.00224 2.09857 D13 -2.17147 0.00011 0.00000 0.00256 0.00191 -2.16956 D14 2.17147 -0.00011 0.00000 -0.00088 -0.00191 2.16956 D15 -2.01091 -0.00026 0.00000 -0.00211 -0.00415 -2.01506 D16 0.00000 0.00000 0.00000 0.00086 0.00000 0.00000 D17 -2.10080 0.00015 0.00000 0.00212 0.00224 -2.09857 D18 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 D19 2.01091 0.00026 0.00000 0.00385 0.00415 2.01506 D20 1.11553 -0.00054 0.00000 0.00102 0.00117 1.11669 D21 -1.66159 0.00020 0.00000 0.00540 0.00572 -1.65587 D22 -0.63953 0.00024 0.00000 0.00579 0.00669 -0.63284 D23 2.86654 0.00098 0.00000 0.01016 0.01124 2.87778 D24 3.06384 -0.00011 0.00000 -0.00192 -0.00216 3.06168 D25 0.28673 0.00063 0.00000 0.00246 0.00240 0.28912 D26 0.63953 -0.00024 0.00000 -0.00652 -0.00669 0.63284 D27 -3.06384 0.00011 0.00000 0.00123 0.00216 -3.06168 D28 -2.86654 -0.00098 0.00000 -0.01088 -0.01124 -2.87778 D29 -0.28673 -0.00063 0.00000 -0.00313 -0.00240 -0.28912 D30 1.11553 -0.00054 0.00000 0.00102 0.00117 1.11669 D31 -1.66159 0.00020 0.00000 0.00540 0.00572 -1.65587 D32 0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 D33 -2.10080 0.00015 0.00000 0.00212 0.00224 -2.09857 D34 2.17147 -0.00011 0.00000 -0.00088 -0.00191 2.16956 D35 -2.17147 0.00011 0.00000 0.00256 0.00191 -2.16956 D36 2.01091 0.00026 0.00000 0.00385 0.00415 2.01506 D37 0.00000 0.00000 0.00000 0.00086 0.00000 0.00000 D38 2.10080 -0.00015 0.00000 -0.00041 -0.00224 2.09857 D39 0.00000 0.00000 0.00000 0.00088 0.00000 0.00000 D40 -2.01091 -0.00026 0.00000 -0.00211 -0.00415 -2.01506 D41 -1.11553 0.00054 0.00000 -0.00181 -0.00117 -1.11669 D42 1.66159 -0.00020 0.00000 -0.00618 -0.00572 1.65587 Item Value Threshold Converged? Maximum Force 0.002429 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.015699 0.001800 NO RMS Displacement 0.004335 0.001200 NO Predicted change in Energy=-1.043133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884030 2.219817 -1.443558 2 6 0 -0.610634 0.909229 -1.790766 3 6 0 -0.670339 -0.105847 -0.853219 4 6 0 0.854196 0.383220 0.521633 5 6 0 1.394185 1.552370 0.017214 6 6 0 0.640506 2.708884 -0.068706 7 1 0 -0.757866 2.996665 -2.174826 8 1 0 -0.028727 0.736863 -2.680448 9 1 0 2.263870 1.472323 -0.612945 10 1 0 -0.073415 2.918551 0.707921 11 1 0 1.063192 3.580856 -0.532566 12 1 0 -1.654015 2.411498 -0.717491 13 1 0 -0.381305 -1.101578 -1.134542 14 1 0 -1.426943 -0.059808 -0.090183 15 1 0 0.153658 0.447245 1.335229 16 1 0 1.439753 -0.517387 0.507719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383090 0.000000 3 C 2.408916 1.383090 0.000000 4 C 3.202575 2.787400 2.110358 0.000000 5 C 2.787400 2.775197 2.787400 1.383090 0.000000 6 C 2.110358 2.787400 3.202575 2.408916 1.383090 7 H 1.074320 2.127573 3.373409 4.086530 3.394459 8 H 2.112011 1.076968 2.112011 3.340350 3.157073 9 H 3.340350 3.157073 3.340350 2.112011 1.076968 10 H 2.402954 3.251064 3.455498 2.706117 2.120702 11 H 2.544407 3.394459 4.086530 3.373409 2.127573 12 H 1.075543 2.120702 2.706117 3.455498 3.251064 13 H 3.373409 2.127573 1.074320 2.544407 3.394459 14 H 2.706117 2.120702 1.075543 2.402954 3.251064 15 H 3.455498 3.251064 2.402954 1.075543 2.120702 16 H 4.086530 3.394459 2.544407 1.074320 2.127573 6 7 8 9 10 6 C 0.000000 7 H 2.544407 0.000000 8 H 3.340350 2.427756 0.000000 9 H 2.112011 3.727463 3.173558 0.000000 10 H 1.075543 2.963918 4.030237 3.049453 0.000000 11 H 1.074320 2.520824 3.727463 2.427756 1.808129 12 H 2.402954 1.808129 3.049453 4.030237 2.187967 13 H 4.086530 4.244948 2.427756 3.727463 4.432935 14 H 3.455498 3.759711 3.049453 4.030237 3.367437 15 H 2.706117 4.432935 4.030237 3.049453 2.559772 16 H 3.373409 4.937017 3.727463 2.427756 3.759711 11 12 13 14 15 11 H 0.000000 12 H 2.963918 0.000000 13 H 4.937017 3.759711 0.000000 14 H 4.432935 2.559772 1.808129 0.000000 15 H 3.759711 3.367437 2.963918 2.187967 0.000000 16 H 4.244948 4.432935 2.520824 2.963918 1.808129 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 1.204458 1.055179 0.178403 2 6 0 0.000000 1.387599 -0.414654 3 6 0 -1.204458 1.055179 0.178403 4 6 0 -1.204458 -1.055179 0.178403 5 6 0 0.000000 -1.387599 -0.414654 6 6 0 1.204458 -1.055179 0.178403 7 1 0 2.122474 1.260412 -0.340528 8 1 0 0.000000 1.586779 -1.473043 9 1 0 0.000000 -1.586779 -1.473043 10 1 0 1.279886 -1.093984 1.250596 11 1 0 2.122474 -1.260412 -0.340528 12 1 0 1.279886 1.093984 1.250596 13 1 0 -2.122474 1.260412 -0.340528 14 1 0 -1.279886 1.093984 1.250596 15 1 0 -1.279886 -1.093984 1.250596 16 1 0 -2.122474 -1.260412 -0.340528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450476 3.8069331 2.4024874 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 229.3881674487 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) = -231.602576821 A.U. after 8 cycles Convg = 0.5906D-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 -0.001492692 -0.000154428 -0.001875328 2 6 -0.001906586 -0.000125238 0.000196764 3 6 -0.001414115 -0.001009612 -0.001658251 4 6 0.001960753 0.000073038 0.001385261 5 6 -0.000059878 0.000467182 0.001862157 6 6 0.001882175 0.000928222 0.001168184 7 1 -0.000538261 -0.000090484 -0.000126182 8 1 0.000951301 0.000419383 0.001307825 9 1 -0.001413040 -0.000339092 -0.000824377 10 1 0.000103978 -0.000440897 -0.000957950 11 1 0.000172611 0.000137563 0.000514894 12 1 0.001044760 -0.000139096 -0.000109536 13 1 -0.000539802 -0.000073713 -0.000130439 14 1 0.001009255 0.000247320 -0.000207623 15 1 0.000068472 -0.000054481 -0.001056036 16 1 0.000171070 0.000154334 0.000510637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960753 RMS 0.000933002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001997589 RMS 0.000498128 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01027 0.01381 0.01732 0.01979 Eigenvalues --- 0.03990 0.04143 0.05298 0.05324 0.06135 Eigenvalues --- 0.06209 0.06439 0.06523 0.06672 0.06760 Eigenvalues --- 0.07872 0.07881 0.08214 0.08291 0.08665 Eigenvalues --- 0.09903 0.09995 0.14947 0.14972 0.16060 Eigenvalues --- 0.16388 0.19274 0.28452 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34468 Eigenvalues --- 0.34598 0.35698 0.38538 0.40574 0.41585 Eigenvalues --- 0.42177 0.470801000.000001000.000001000.00000 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 0.21785 0.21785 0.21482 0.21482 0.21482 D15 D37 D16 D33 D17 1 0.21482 0.21180 0.21180 0.21070 0.21070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.00303 0.00000 0.00586 2 R2 0.00410 0.00000 0.00159 0.01027 3 R3 0.00301 0.00000 0.00000 0.01381 4 R4 -0.05306 -0.00303 0.00097 0.01732 5 R5 0.00000 0.00000 0.00000 0.01979 6 R6 0.58305 0.00000 0.00000 0.03990 7 R7 -0.00410 0.00000 0.00000 0.04143 8 R8 -0.00301 0.00000 0.00000 0.05298 9 R9 -0.05306 0.00303 0.00000 0.05324 10 R10 -0.00301 0.00000 -0.00036 0.06135 11 R11 -0.00410 0.00000 0.00000 0.06209 12 R12 0.05306 -0.00303 0.00000 0.06439 13 R13 0.00000 0.00000 -0.00024 0.06523 14 R14 0.00301 0.00000 0.00000 0.06672 15 R15 0.00410 0.00000 0.00000 0.06760 16 R16 -0.58305 0.00000 0.00000 0.07872 17 A1 -0.04547 -0.01085 0.00053 0.07881 18 A2 -0.01610 0.00921 0.00000 0.08214 19 A3 -0.02179 -0.00119 0.00000 0.08291 20 A4 0.00000 0.00000 0.00000 0.08665 21 A5 -0.00684 0.00445 0.00000 0.09903 22 A6 0.00684 -0.00445 0.00014 0.09995 23 A7 -0.10988 -0.00880 0.00000 0.14947 24 A8 0.04547 0.01085 0.00000 0.14972 25 A9 0.01610 -0.00921 0.00000 0.16060 26 A10 -0.04322 -0.00999 0.00118 0.16388 27 A11 -0.00043 0.01343 0.00000 0.19274 28 A12 0.02179 0.00119 0.00179 0.28452 29 A13 -0.10988 0.00880 0.00000 0.34434 30 A14 -0.00043 -0.01343 0.00000 0.34434 31 A15 -0.04322 0.00999 0.00000 0.34434 32 A16 0.01610 0.00921 0.00000 0.34442 33 A17 0.04547 -0.01085 0.00000 0.34442 34 A18 0.02179 -0.00119 0.00000 0.34442 35 A19 0.00000 0.00000 0.00003 0.34468 36 A20 0.00684 0.00445 0.00000 0.34598 37 A21 -0.00684 -0.00445 0.00021 0.35698 38 A22 -0.01610 -0.00921 0.00000 0.38538 39 A23 -0.04547 0.01085 0.00000 0.40574 40 A24 -0.02179 0.00119 -0.00332 0.41585 41 A25 0.10988 0.00880 0.00000 0.42177 42 A26 0.04322 0.00999 -0.00149 0.47080 43 A27 0.00043 -0.01343 0.000001000.00000 44 A28 0.10988 -0.00880 0.000001000.00000 45 A29 0.00043 0.01343 0.000001000.00000 46 A30 0.04322 -0.00999 0.000001000.00000 47 D1 0.16472 -0.08413 0.000001000.00000 48 D2 0.16333 -0.08322 0.000001000.00000 49 D3 -0.00512 -0.08998 0.000001000.00000 50 D4 -0.00651 -0.08907 0.000001000.00000 51 D5 0.05574 -0.09748 0.000001000.00000 52 D6 0.16472 -0.08413 0.000001000.00000 53 D7 -0.00512 -0.08998 0.000001000.00000 54 D8 0.05434 -0.09658 0.000001000.00000 55 D9 0.16333 -0.08322 0.000001000.00000 56 D10 -0.00651 -0.08907 0.000001000.00000 57 D11 0.00000 0.20355 0.000001000.00000 58 D12 -0.00373 0.21070 0.000001000.00000 59 D13 0.01283 0.20767 0.000001000.00000 60 D14 -0.01283 0.20767 0.000001000.00000 61 D15 -0.01656 0.21482 0.000001000.00000 62 D16 0.00000 0.21180 0.000001000.00000 63 D17 0.00373 0.21070 0.000001000.00000 64 D18 0.00000 0.21785 0.000001000.00000 65 D19 0.01656 0.21482 0.000001000.00000 66 D20 -0.05574 -0.09748 0.000001000.00000 67 D21 -0.05434 -0.09658 0.000001000.00000 68 D22 0.00512 -0.08998 0.000001000.00000 69 D23 0.00651 -0.08907 0.000001000.00000 70 D24 -0.16472 -0.08413 0.000001000.00000 71 D25 -0.16333 -0.08322 0.000001000.00000 72 D26 0.00512 -0.08998 0.000001000.00000 73 D27 -0.16472 -0.08413 0.000001000.00000 74 D28 0.00651 -0.08907 0.000001000.00000 75 D29 -0.16333 -0.08322 0.000001000.00000 76 D30 0.05574 -0.09748 0.000001000.00000 77 D31 0.05434 -0.09658 0.000001000.00000 78 D32 0.00000 0.20355 0.000001000.00000 79 D33 -0.00373 0.21070 0.000001000.00000 80 D34 0.01283 0.20767 0.000001000.00000 81 D35 -0.01283 0.20767 0.000001000.00000 82 D36 -0.01656 0.21482 0.000001000.00000 83 D37 0.00000 0.21180 0.000001000.00000 84 D38 0.00373 0.21070 0.000001000.00000 85 D39 0.00000 0.21785 0.000001000.00000 86 D40 0.01656 0.21482 0.000001000.00000 87 D41 -0.05574 -0.09748 0.000001000.00000 88 D42 -0.05434 -0.09658 0.000001000.00000 RFO step: Lambda0=5.855395579D-03 Lambda=-3.47418009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01308816 RMS(Int)= 0.00018216 Iteration 2 RMS(Cart)= 0.00021996 RMS(Int)= 0.00006015 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006015 ClnCor: largest displacement from symmetrization is 4.12D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 -0.00022 0.00000 0.00066 0.00089 2.61455 R2 2.03017 -0.00004 0.00000 -0.00121 -0.00121 2.02897 R3 2.03248 -0.00085 0.00000 -0.00353 -0.00531 2.02717 R4 2.61366 -0.00022 0.00000 0.00069 0.00089 2.61455 R5 2.03517 -0.00063 0.00000 0.00035 0.00035 2.03552 R6 3.98800 0.00200 0.00000 0.03878 0.03854 4.02654 R7 2.03017 -0.00004 0.00000 -0.00121 -0.00121 2.02897 R8 2.03248 -0.00085 0.00000 -0.00353 -0.00531 2.02717 R9 2.61366 -0.00022 0.00000 0.00066 0.00089 2.61455 R10 2.03248 -0.00085 0.00000 -0.00353 -0.00531 2.02717 R11 2.03017 -0.00004 0.00000 -0.00121 -0.00121 2.02897 R12 2.61366 -0.00022 0.00000 0.00069 0.00089 2.61455 R13 2.03517 -0.00063 0.00000 0.00035 0.00035 2.03552 R14 2.03248 -0.00085 0.00000 -0.00353 -0.00531 2.02717 R15 2.03017 -0.00004 0.00000 -0.00121 -0.00121 2.02897 R16 3.98800 0.00200 0.00000 0.03878 0.03854 4.02654 A1 2.08416 0.00003 0.00000 0.00635 0.00623 2.09039 A2 2.07129 0.00005 0.00000 -0.00271 -0.00180 2.06949 A3 1.99842 -0.00001 0.00000 0.01202 0.01034 2.00876 A4 2.11384 0.00130 0.00000 0.00328 0.00260 2.11643 A5 2.05539 -0.00069 0.00000 -0.00279 -0.00241 2.05297 A6 2.05539 -0.00069 0.00000 -0.00274 -0.00241 2.05297 A7 1.81352 -0.00022 0.00000 -0.01139 -0.01145 1.80206 A8 2.08416 0.00003 0.00000 0.00624 0.00623 2.09039 A9 2.07129 0.00005 0.00000 -0.00262 -0.00180 2.06949 A10 1.76301 0.00041 0.00000 -0.01079 -0.01052 1.75249 A11 1.60688 -0.00032 0.00000 -0.00681 -0.00626 1.60063 A12 1.99842 -0.00001 0.00000 0.01201 0.01034 2.00876 A13 1.81352 -0.00022 0.00000 -0.01148 -0.01145 1.80206 A14 1.60688 -0.00032 0.00000 -0.00668 -0.00626 1.60063 A15 1.76301 0.00041 0.00000 -0.01089 -0.01052 1.75249 A16 2.07129 0.00005 0.00000 -0.00271 -0.00180 2.06949 A17 2.08416 0.00003 0.00000 0.00635 0.00623 2.09039 A18 1.99842 -0.00001 0.00000 0.01202 0.01034 2.00876 A19 2.11384 0.00130 0.00000 0.00328 0.00260 2.11643 A20 2.05539 -0.00069 0.00000 -0.00279 -0.00241 2.05297 A21 2.05539 -0.00069 0.00000 -0.00274 -0.00241 2.05297 A22 2.07129 0.00005 0.00000 -0.00262 -0.00180 2.06949 A23 2.08416 0.00003 0.00000 0.00624 0.00623 2.09039 A24 1.99842 -0.00001 0.00000 0.01201 0.01034 2.00876 A25 1.81352 -0.00022 0.00000 -0.01148 -0.01145 1.80206 A26 1.76301 0.00041 0.00000 -0.01089 -0.01052 1.75249 A27 1.60688 -0.00032 0.00000 -0.00668 -0.00626 1.60063 A28 1.81352 -0.00022 0.00000 -0.01139 -0.01145 1.80206 A29 1.60688 -0.00032 0.00000 -0.00681 -0.00626 1.60063 A30 1.76301 0.00041 0.00000 -0.01079 -0.01052 1.75249 D1 3.06168 0.00009 0.00000 0.00399 0.00422 3.06590 D2 0.28912 0.00052 0.00000 0.01142 0.01144 0.30057 D3 -0.63284 0.00021 0.00000 0.03834 0.03724 -0.59560 D4 2.87778 0.00064 0.00000 0.04577 0.04447 2.92225 D5 -1.11669 0.00029 0.00000 -0.02155 -0.02237 -1.13906 D6 -3.06168 -0.00009 0.00000 -0.00314 -0.00422 -3.06590 D7 0.63284 -0.00021 0.00000 -0.03743 -0.03724 0.59560 D8 1.65587 -0.00015 0.00000 -0.02899 -0.02960 1.62627 D9 -0.28912 -0.00052 0.00000 -0.01058 -0.01144 -0.30057 D10 -2.87778 -0.00064 0.00000 -0.04487 -0.04447 -2.92225 D11 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00000 D12 2.09857 -0.00009 0.00000 -0.00806 -0.00578 2.09278 D13 -2.16956 -0.00012 0.00000 0.00129 0.00207 -2.16749 D14 2.16956 0.00012 0.00000 -0.00340 -0.00207 2.16749 D15 -2.01506 0.00003 0.00000 -0.01043 -0.00785 -2.02291 D16 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 D17 -2.09857 0.00009 0.00000 0.00593 0.00578 -2.09278 D18 0.00000 0.00000 0.00000 -0.00110 0.00000 0.00000 D19 2.01506 -0.00003 0.00000 0.00825 0.00785 2.02291 D20 1.11669 -0.00029 0.00000 0.02254 0.02237 1.13906 D21 -1.65587 0.00015 0.00000 0.02997 0.02960 -1.62627 D22 -0.63284 0.00021 0.00000 0.03834 0.03724 -0.59560 D23 2.87778 0.00064 0.00000 0.04577 0.04447 2.92225 D24 3.06168 0.00009 0.00000 0.00399 0.00422 3.06590 D25 0.28912 0.00052 0.00000 0.01142 0.01144 0.30057 D26 0.63284 -0.00021 0.00000 -0.03743 -0.03724 0.59560 D27 -3.06168 -0.00009 0.00000 -0.00314 -0.00422 -3.06590 D28 -2.87778 -0.00064 0.00000 -0.04487 -0.04447 -2.92225 D29 -0.28912 -0.00052 0.00000 -0.01058 -0.01144 -0.30057 D30 1.11669 -0.00029 0.00000 0.02254 0.02237 1.13906 D31 -1.65587 0.00015 0.00000 0.02997 0.02960 -1.62627 D32 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00000 D33 -2.09857 0.00009 0.00000 0.00593 0.00578 -2.09278 D34 2.16956 0.00012 0.00000 -0.00340 -0.00207 2.16749 D35 -2.16956 -0.00012 0.00000 0.00129 0.00207 -2.16749 D36 2.01506 -0.00003 0.00000 0.00825 0.00785 2.02291 D37 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 D38 2.09857 -0.00009 0.00000 -0.00806 -0.00578 2.09278 D39 0.00000 0.00000 0.00000 -0.00110 0.00000 0.00000 D40 -2.01506 0.00003 0.00000 -0.01043 -0.00785 -2.02291 D41 -1.11669 0.00029 0.00000 -0.02155 -0.02237 -1.13906 D42 1.65587 -0.00015 0.00000 -0.02899 -0.02960 1.62627 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.064996 0.001800 NO RMS Displacement 0.013045 0.001200 NO Predicted change in Energy=-1.744782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893483 2.219041 -1.448453 2 6 0 -0.604257 0.909941 -1.790271 3 6 0 -0.679564 -0.109113 -0.857482 4 6 0 0.859706 0.384681 0.530657 5 6 0 1.393202 1.550721 0.011071 6 6 0 0.645787 2.712835 -0.060314 7 1 0 -0.760211 3.000888 -2.172157 8 1 0 0.005667 0.744562 -2.662566 9 1 0 2.242956 1.462279 -0.644941 10 1 0 -0.070802 2.910301 0.713161 11 1 0 1.059367 3.584605 -0.531231 12 1 0 -1.656299 2.401678 -0.716667 13 1 0 -0.383005 -1.104367 -1.130093 14 1 0 -1.430908 -0.051323 -0.094005 15 1 0 0.154588 0.457300 1.335822 16 1 0 1.436573 -0.520650 0.510833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383559 0.000000 3 C 2.411495 1.383559 0.000000 4 C 3.217984 2.793884 2.130754 0.000000 5 C 2.793884 2.765009 2.793884 1.383559 0.000000 6 C 2.130754 2.793884 3.217984 2.411495 1.383559 7 H 1.073682 2.131249 3.377422 4.095591 3.392146 8 H 2.111073 1.077152 2.111073 3.324991 3.118250 9 H 3.324991 3.118250 3.324991 2.111073 1.077152 10 H 2.413963 3.248567 3.457509 2.697760 2.117710 11 H 2.553367 3.392146 4.095591 3.377422 2.131249 12 H 1.072733 2.117710 2.697760 3.457509 3.248567 13 H 3.377422 2.131249 1.073682 2.553367 3.392146 14 H 2.697760 2.117710 1.072733 2.413963 3.248567 15 H 3.457509 3.248567 2.413963 1.072733 2.117710 16 H 4.095591 3.392146 2.553367 1.073682 2.131249 6 7 8 9 10 6 C 0.000000 7 H 2.553367 0.000000 8 H 3.324991 2.432710 0.000000 9 H 2.111073 3.703878 3.096997 0.000000 10 H 1.072733 2.967919 4.011459 3.048719 0.000000 11 H 1.073682 2.518775 3.703878 2.432710 1.811209 12 H 2.413963 1.811209 3.048719 4.011459 2.194745 13 H 4.095591 4.252211 2.432710 3.703878 4.428613 14 H 3.457509 3.752938 3.048719 4.011459 3.357473 15 H 2.697760 4.428613 4.011459 3.048719 2.540811 16 H 3.377422 4.942219 3.703878 2.432710 3.752938 11 12 13 14 15 11 H 0.000000 12 H 2.967919 0.000000 13 H 4.942219 3.752938 0.000000 14 H 4.428613 2.540811 1.811209 0.000000 15 H 3.752938 3.357473 2.967919 2.194745 0.000000 16 H 4.252211 4.428613 2.518775 2.967919 1.811209 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 1.205748 1.065377 0.180795 2 6 0 0.000000 1.382505 -0.419070 3 6 0 -1.205748 1.065377 0.180795 4 6 0 -1.205748 -1.065377 0.180795 5 6 0 0.000000 -1.382505 -0.419070 6 6 0 1.205748 -1.065377 0.180795 7 1 0 2.126106 1.259387 -0.336983 8 1 0 0.000000 1.548498 -1.483355 9 1 0 0.000000 -1.548498 -1.483355 10 1 0 1.270406 -1.097372 1.251099 11 1 0 2.126106 -1.259387 -0.336983 12 1 0 1.270406 1.097372 1.251099 13 1 0 -2.126106 1.259387 -0.336983 14 1 0 -1.270406 1.097372 1.251099 15 1 0 -1.270406 -1.097372 1.251099 16 1 0 -2.126106 -1.259387 -0.336983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5328003 3.7880026 2.3957583 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 229.1393734177 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) = -231.602670689 A.U. after 9 cycles Convg = 0.9843D-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 0.002000178 -0.002730603 -0.001462736 2 6 -0.001933354 0.000037203 0.000846396 3 6 0.001564585 0.002010096 -0.002666099 4 6 0.001768024 0.002075359 -0.002482635 5 6 -0.000724572 0.000424977 0.001936496 6 6 0.002203617 -0.002665340 -0.001279271 7 1 -0.000860195 -0.000114479 -0.000315458 8 1 -0.000419583 0.000112248 0.000594087 9 1 -0.000578423 0.000061293 0.000450843 10 1 -0.000619626 0.000914970 0.000739445 11 1 0.000372885 0.000281090 0.000796555 12 1 -0.000975268 0.000800881 0.000418720 13 1 -0.000852550 -0.000197683 -0.000294338 14 1 -0.000840946 -0.000660995 0.000789798 15 1 -0.000485303 -0.000546906 0.001110522 16 1 0.000380530 0.000197887 0.000817675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730603 RMS 0.001248851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001936889 RMS 0.000653097 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01405 0.01538 0.01986 0.02083 Eigenvalues --- 0.04018 0.04110 0.05275 0.05355 0.06251 Eigenvalues --- 0.06314 0.06405 0.06598 0.06607 0.06732 Eigenvalues --- 0.07803 0.07898 0.08192 0.08265 0.08640 Eigenvalues --- 0.09781 0.09923 0.14917 0.14941 0.15885 Eigenvalues --- 0.16267 0.19201 0.28006 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34469 Eigenvalues --- 0.34598 0.35701 0.38549 0.40572 0.41065 Eigenvalues --- 0.42218 0.471641000.000001000.000001000.00000 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 0.21812 0.21812 0.21516 0.21516 0.21516 D15 D37 D16 D33 D17 1 0.21516 0.21219 0.21219 0.21063 0.21063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.00306 0.00000 0.00586 2 R2 0.00410 0.00000 0.00000 0.01405 3 R3 0.00301 0.00000 0.00017 0.01538 4 R4 -0.05316 -0.00306 0.00000 0.01986 5 R5 0.00000 0.00000 0.00139 0.02083 6 R6 0.58272 0.00000 0.00000 0.04018 7 R7 -0.00410 0.00000 0.00000 0.04110 8 R8 -0.00301 0.00000 0.00000 0.05275 9 R9 -0.05316 0.00306 0.00000 0.05355 10 R10 -0.00301 0.00000 0.00000 0.06251 11 R11 -0.00410 0.00000 0.00027 0.06314 12 R12 0.05316 -0.00306 0.00000 0.06405 13 R13 0.00000 0.00000 0.00000 0.06598 14 R14 0.00301 0.00000 0.00029 0.06607 15 R15 0.00410 0.00000 0.00000 0.06732 16 R16 -0.58272 0.00000 0.00065 0.07803 17 A1 -0.04332 -0.01110 0.00000 0.07898 18 A2 -0.01438 0.00947 0.00000 0.08192 19 A3 -0.02075 -0.00121 0.00000 0.08265 20 A4 0.00000 0.00000 0.00000 0.08640 21 A5 -0.00702 0.00451 0.00000 0.09781 22 A6 0.00702 -0.00451 -0.00031 0.09923 23 A7 -0.10970 -0.00908 0.00000 0.14917 24 A8 0.04332 0.01110 0.00000 0.14941 25 A9 0.01438 -0.00947 0.00000 0.15885 26 A10 -0.04271 -0.01017 0.00180 0.16267 27 A11 -0.00088 0.01355 0.00000 0.19201 28 A12 0.02075 0.00121 0.00225 0.28006 29 A13 -0.10970 0.00908 0.00000 0.34434 30 A14 -0.00088 -0.01355 0.00000 0.34434 31 A15 -0.04271 0.01017 0.00000 0.34434 32 A16 0.01438 0.00947 0.00000 0.34442 33 A17 0.04332 -0.01110 0.00000 0.34442 34 A18 0.02075 -0.00121 0.00000 0.34442 35 A19 0.00000 0.00000 -0.00025 0.34469 36 A20 0.00702 0.00451 0.00000 0.34598 37 A21 -0.00702 -0.00451 -0.00206 0.35701 38 A22 -0.01438 -0.00947 0.00000 0.38549 39 A23 -0.04332 0.01110 0.00000 0.40572 40 A24 -0.02075 0.00121 -0.00003 0.41065 41 A25 0.10970 0.00908 0.00000 0.42218 42 A26 0.04271 0.01017 -0.00472 0.47164 43 A27 0.00088 -0.01355 0.000001000.00000 44 A28 0.10970 -0.00908 0.000001000.00000 45 A29 0.00088 0.01355 0.000001000.00000 46 A30 0.04271 -0.01017 0.000001000.00000 47 D1 0.16557 -0.08367 0.000001000.00000 48 D2 0.16411 -0.08273 0.000001000.00000 49 D3 -0.00507 -0.08991 0.000001000.00000 50 D4 -0.00652 -0.08898 0.000001000.00000 51 D5 0.05607 -0.09749 0.000001000.00000 52 D6 0.16557 -0.08367 0.000001000.00000 53 D7 -0.00507 -0.08991 0.000001000.00000 54 D8 0.05462 -0.09655 0.000001000.00000 55 D9 0.16411 -0.08273 0.000001000.00000 56 D10 -0.00652 -0.08898 0.000001000.00000 57 D11 0.00000 0.20314 0.000001000.00000 58 D12 -0.00392 0.21063 0.000001000.00000 59 D13 0.01192 0.20767 0.000001000.00000 60 D14 -0.01192 0.20767 0.000001000.00000 61 D15 -0.01583 0.21516 0.000001000.00000 62 D16 0.00000 0.21219 0.000001000.00000 63 D17 0.00392 0.21063 0.000001000.00000 64 D18 0.00000 0.21812 0.000001000.00000 65 D19 0.01583 0.21516 0.000001000.00000 66 D20 -0.05607 -0.09749 0.000001000.00000 67 D21 -0.05462 -0.09655 0.000001000.00000 68 D22 0.00507 -0.08991 0.000001000.00000 69 D23 0.00652 -0.08898 0.000001000.00000 70 D24 -0.16557 -0.08367 0.000001000.00000 71 D25 -0.16411 -0.08273 0.000001000.00000 72 D26 0.00507 -0.08991 0.000001000.00000 73 D27 -0.16557 -0.08367 0.000001000.00000 74 D28 0.00652 -0.08898 0.000001000.00000 75 D29 -0.16411 -0.08273 0.000001000.00000 76 D30 0.05607 -0.09749 0.000001000.00000 77 D31 0.05462 -0.09655 0.000001000.00000 78 D32 0.00000 0.20314 0.000001000.00000 79 D33 -0.00392 0.21063 0.000001000.00000 80 D34 0.01192 0.20767 0.000001000.00000 81 D35 -0.01192 0.20767 0.000001000.00000 82 D36 -0.01583 0.21516 0.000001000.00000 83 D37 0.00000 0.21219 0.000001000.00000 84 D38 0.00392 0.21063 0.000001000.00000 85 D39 0.00000 0.21812 0.000001000.00000 86 D40 0.01583 0.21516 0.000001000.00000 87 D41 -0.05607 -0.09749 0.000001000.00000 88 D42 -0.05462 -0.09655 0.000001000.00000 RFO step: Lambda0=5.859637599D-03 Lambda=-2.00122965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00924856 RMS(Int)= 0.00005226 Iteration 2 RMS(Cart)= 0.00004595 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 ClnCor: largest displacement from symmetrization is 6.01D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61455 -0.00194 0.00000 -0.00563 -0.00596 2.60859 R2 2.02897 0.00002 0.00000 -0.00017 -0.00017 2.02879 R3 2.02717 0.00112 0.00000 0.00313 0.00572 2.03289 R4 2.61455 -0.00194 0.00000 -0.00567 -0.00596 2.60859 R5 2.03552 -0.00074 0.00000 -0.00132 -0.00132 2.03420 R6 4.02654 0.00160 0.00000 0.02171 0.02206 4.04860 R7 2.02897 0.00002 0.00000 -0.00017 -0.00017 2.02879 R8 2.02717 0.00112 0.00000 0.00313 0.00572 2.03289 R9 2.61455 -0.00194 0.00000 -0.00563 -0.00596 2.60859 R10 2.02717 0.00112 0.00000 0.00313 0.00572 2.03289 R11 2.02897 0.00002 0.00000 -0.00017 -0.00017 2.02879 R12 2.61455 -0.00194 0.00000 -0.00567 -0.00596 2.60859 R13 2.03552 -0.00074 0.00000 -0.00132 -0.00132 2.03420 R14 2.02717 0.00112 0.00000 0.00313 0.00572 2.03289 R15 2.02897 0.00002 0.00000 -0.00017 -0.00017 2.02879 R16 4.02654 0.00160 0.00000 0.02171 0.02206 4.04860 A1 2.09039 -0.00032 0.00000 -0.00194 -0.00201 2.08838 A2 2.06949 0.00032 0.00000 0.00636 0.00481 2.07429 A3 2.00876 -0.00031 0.00000 -0.00400 -0.00172 2.00704 A4 2.11643 0.00070 0.00000 0.00468 0.00560 2.12204 A5 2.05297 -0.00039 0.00000 0.00055 -0.00005 2.05292 A6 2.05297 -0.00039 0.00000 0.00048 -0.00005 2.05292 A7 1.80206 0.00015 0.00000 -0.00024 -0.00021 1.80186 A8 2.09039 -0.00032 0.00000 -0.00178 -0.00201 2.08838 A9 2.06949 0.00032 0.00000 0.00622 0.00481 2.07429 A10 1.75249 0.00078 0.00000 0.00508 0.00476 1.75725 A11 1.60063 -0.00032 0.00000 -0.00596 -0.00680 1.59383 A12 2.00876 -0.00031 0.00000 -0.00399 -0.00172 2.00704 A13 1.80206 0.00015 0.00000 -0.00011 -0.00021 1.80186 A14 1.60063 -0.00032 0.00000 -0.00616 -0.00680 1.59383 A15 1.75249 0.00078 0.00000 0.00523 0.00476 1.75725 A16 2.06949 0.00032 0.00000 0.00636 0.00481 2.07429 A17 2.09039 -0.00032 0.00000 -0.00194 -0.00201 2.08838 A18 2.00876 -0.00031 0.00000 -0.00400 -0.00172 2.00704 A19 2.11643 0.00070 0.00000 0.00468 0.00560 2.12204 A20 2.05297 -0.00039 0.00000 0.00055 -0.00005 2.05292 A21 2.05297 -0.00039 0.00000 0.00048 -0.00005 2.05292 A22 2.06949 0.00032 0.00000 0.00622 0.00481 2.07429 A23 2.09039 -0.00032 0.00000 -0.00178 -0.00201 2.08838 A24 2.00876 -0.00031 0.00000 -0.00399 -0.00172 2.00704 A25 1.80206 0.00015 0.00000 -0.00011 -0.00021 1.80186 A26 1.75249 0.00078 0.00000 0.00523 0.00476 1.75725 A27 1.60063 -0.00032 0.00000 -0.00616 -0.00680 1.59383 A28 1.80206 0.00015 0.00000 -0.00024 -0.00021 1.80186 A29 1.60063 -0.00032 0.00000 -0.00596 -0.00680 1.59383 A30 1.75249 0.00078 0.00000 0.00508 0.00476 1.75725 D1 3.06590 0.00024 0.00000 0.00264 0.00223 3.06813 D2 0.30057 0.00053 0.00000 -0.01438 -0.01449 0.28608 D3 -0.59560 -0.00050 0.00000 0.00238 0.00401 -0.59159 D4 2.92225 -0.00021 0.00000 -0.01464 -0.01271 2.90954 D5 -1.13906 0.00068 0.00000 0.00145 0.00260 -1.13646 D6 -3.06590 -0.00024 0.00000 -0.00388 -0.00223 -3.06813 D7 0.59560 0.00050 0.00000 -0.00371 -0.00401 0.59159 D8 1.62627 0.00039 0.00000 0.01848 0.01932 1.64559 D9 -0.30057 -0.00053 0.00000 0.01316 0.01449 -0.28608 D10 -2.92225 0.00021 0.00000 0.01332 0.01271 -2.90954 D11 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 D12 2.09278 0.00027 0.00000 0.00633 0.00302 2.09580 D13 -2.16749 -0.00002 0.00000 0.00152 0.00033 -2.16716 D14 2.16749 0.00002 0.00000 0.00154 -0.00033 2.16716 D15 -2.02291 0.00029 0.00000 0.00637 0.00268 -2.02023 D16 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 D17 -2.09278 -0.00027 0.00000 -0.00322 -0.00302 -2.09580 D18 0.00000 0.00000 0.00000 0.00161 0.00000 0.00000 D19 2.02291 -0.00029 0.00000 -0.00320 -0.00268 2.02023 D20 1.13906 -0.00068 0.00000 -0.00289 -0.00260 1.13646 D21 -1.62627 -0.00039 0.00000 -0.01990 -0.01932 -1.64559 D22 -0.59560 -0.00050 0.00000 0.00238 0.00401 -0.59159 D23 2.92225 -0.00021 0.00000 -0.01464 -0.01271 2.90954 D24 3.06590 0.00024 0.00000 0.00264 0.00223 3.06813 D25 0.30057 0.00053 0.00000 -0.01438 -0.01449 0.28608 D26 0.59560 0.00050 0.00000 -0.00371 -0.00401 0.59159 D27 -3.06590 -0.00024 0.00000 -0.00388 -0.00223 -3.06813 D28 -2.92225 0.00021 0.00000 0.01332 0.01271 -2.90954 D29 -0.30057 -0.00053 0.00000 0.01316 0.01449 -0.28608 D30 1.13906 -0.00068 0.00000 -0.00289 -0.00260 1.13646 D31 -1.62627 -0.00039 0.00000 -0.01990 -0.01932 -1.64559 D32 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 D33 -2.09278 -0.00027 0.00000 -0.00322 -0.00302 -2.09580 D34 2.16749 0.00002 0.00000 0.00154 -0.00033 2.16716 D35 -2.16749 -0.00002 0.00000 0.00152 0.00033 -2.16716 D36 2.02291 -0.00029 0.00000 -0.00320 -0.00268 2.02023 D37 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 D38 2.09278 0.00027 0.00000 0.00633 0.00302 2.09580 D39 0.00000 0.00000 0.00000 0.00161 0.00000 0.00000 D40 -2.02291 0.00029 0.00000 0.00637 0.00268 -2.02023 D41 -1.13906 0.00068 0.00000 0.00145 0.00260 -1.13646 D42 1.62627 0.00039 0.00000 0.01848 0.01932 1.64559 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.039201 0.001800 NO RMS Displacement 0.009182 0.001200 NO Predicted change in Energy=-9.242731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896167 2.216609 -1.453569 2 6 0 -0.609748 0.909167 -1.791330 3 6 0 -0.682400 -0.109892 -0.863018 4 6 0 0.865301 0.386607 0.532725 5 6 0 1.394698 1.552189 0.016313 6 6 0 0.651534 2.713108 -0.057826 7 1 0 -0.764480 2.994414 -2.181769 8 1 0 -0.015077 0.740122 -2.672547 9 1 0 2.254745 1.468276 -0.625583 10 1 0 -0.072786 2.915729 0.711308 11 1 0 1.070769 3.583158 -0.526711 12 1 0 -1.656286 2.407747 -0.716719 13 1 0 -0.387898 -1.104051 -1.141428 14 1 0 -1.429854 -0.056590 -0.091180 15 1 0 0.153646 0.451393 1.336847 16 1 0 1.447351 -0.515308 0.513630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380407 0.000000 3 C 2.409783 1.380407 0.000000 4 C 3.224444 2.801797 2.142426 0.000000 5 C 2.801797 2.774680 2.801797 1.380407 0.000000 6 C 2.142426 2.801797 3.224444 2.409783 1.380407 7 H 1.073591 2.127120 3.373804 4.101868 3.402003 8 H 2.107662 1.076454 2.107662 3.342725 3.142751 9 H 3.342725 3.142751 3.342725 2.107662 1.076454 10 H 2.419384 3.252355 3.464753 2.703398 2.120323 11 H 2.568143 3.402003 4.101868 3.373804 2.127120 12 H 1.075761 2.120323 2.703398 3.464753 3.252355 13 H 3.373804 2.127120 1.073591 2.568143 3.402003 14 H 2.703398 2.120323 1.075761 2.419384 3.252355 15 H 3.464753 3.252355 2.419384 1.075761 2.120323 16 H 4.101868 3.402003 2.568143 1.073591 2.127120 6 7 8 9 10 6 C 0.000000 7 H 2.568143 0.000000 8 H 3.342725 2.425757 0.000000 9 H 2.107662 3.723778 3.142031 0.000000 10 H 1.075761 2.975655 4.023316 3.049557 0.000000 11 H 1.073591 2.540467 3.723778 2.425757 1.812696 12 H 2.419384 1.812696 3.049557 4.023316 2.191980 13 H 4.101868 4.245179 2.425757 3.723778 4.437405 14 H 3.464753 3.757913 3.049557 4.023316 3.364565 15 H 2.703398 4.437405 4.023316 3.049557 2.552552 16 H 3.373804 4.947274 3.723778 2.425757 3.757913 11 12 13 14 15 11 H 0.000000 12 H 2.975655 0.000000 13 H 4.947274 3.757913 0.000000 14 H 4.437405 2.552552 1.812696 0.000000 15 H 3.757913 3.364565 2.975655 2.191980 0.000000 16 H 4.245179 4.437405 2.540467 2.975655 1.812696 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 1.204891 1.071213 0.179090 2 6 0 0.000000 1.387340 -0.415740 3 6 0 -1.204891 1.071213 0.179090 4 6 0 -1.204891 -1.071213 0.179090 5 6 0 0.000000 -1.387340 -0.415740 6 6 0 1.204891 -1.071213 0.179090 7 1 0 2.122590 1.270233 -0.341312 8 1 0 0.000000 1.571016 -1.476408 9 1 0 0.000000 -1.571016 -1.476408 10 1 0 1.276276 -1.095990 1.252194 11 1 0 2.122590 -1.270233 -0.341312 12 1 0 1.276276 1.095990 1.252194 13 1 0 -2.122590 1.270233 -0.341312 14 1 0 -1.276276 1.095990 1.252194 15 1 0 -1.276276 -1.095990 1.252194 16 1 0 -2.122590 -1.270233 -0.341312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415086 3.7585572 2.3837697 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 228.9148157295 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) = -231.602752024 A.U. after 9 cycles Convg = 0.6012D-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 0.000073972 0.000604225 0.000911344 2 6 -0.001564400 -0.000377538 -0.000921045 3 6 0.000136678 -0.000078232 0.001084577 4 6 -0.001000656 -0.000443086 0.000058910 5 6 0.001061784 0.000464936 0.001447292 6 6 -0.001063362 0.000239371 -0.000114323 7 1 -0.000686962 0.000199865 -0.000131137 8 1 0.000452820 0.000162048 0.000474485 9 1 -0.000520680 -0.000150248 -0.000403434 10 1 0.000961789 0.000128100 -0.000891547 11 1 0.000086562 0.000448009 0.000566440 12 1 0.000754219 0.000061512 -0.001078737 13 1 -0.000636215 -0.000352432 0.000009056 14 1 0.000799786 -0.000434416 -0.000952852 15 1 0.001007356 -0.000367828 -0.000765662 16 1 0.000137309 -0.000104287 0.000706633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564400 RMS 0.000671677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001260880 RMS 0.000396311 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01405 0.01668 0.01972 0.02289 Eigenvalues --- 0.04018 0.04074 0.05262 0.05355 0.06248 Eigenvalues --- 0.06278 0.06400 0.06536 0.06580 0.06728 Eigenvalues --- 0.07765 0.07872 0.08187 0.08276 0.08670 Eigenvalues --- 0.09786 0.09928 0.15010 0.15030 0.15868 Eigenvalues --- 0.15924 0.19217 0.27376 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34481 Eigenvalues --- 0.34598 0.35589 0.38577 0.40592 0.41288 Eigenvalues --- 0.42219 0.471691000.000001000.000001000.00000 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 0.21826 0.21826 0.21524 0.21524 0.21524 D40 D16 D37 D17 D33 1 0.21524 0.21222 0.21222 0.21087 0.21087 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.00302 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01405 3 R3 0.00301 0.00000 -0.00012 0.01668 4 R4 -0.05316 -0.00302 0.00000 0.01972 5 R5 0.00000 0.00000 -0.00008 0.02289 6 R6 0.58281 0.00000 0.00000 0.04018 7 R7 -0.00410 0.00000 0.00000 0.04074 8 R8 -0.00301 0.00000 0.00000 0.05262 9 R9 -0.05316 0.00302 0.00000 0.05355 10 R10 -0.00301 0.00000 0.00010 0.06248 11 R11 -0.00410 0.00000 0.00000 0.06278 12 R12 0.05316 -0.00302 0.00000 0.06400 13 R13 0.00000 0.00000 0.00030 0.06536 14 R14 0.00301 0.00000 0.00000 0.06580 15 R15 0.00410 0.00000 0.00000 0.06728 16 R16 -0.58281 0.00000 0.00044 0.07765 17 A1 -0.04360 -0.01094 0.00000 0.07872 18 A2 -0.01396 0.00944 0.00000 0.08187 19 A3 -0.02049 -0.00118 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08670 21 A5 -0.00702 0.00429 0.00000 0.09786 22 A6 0.00702 -0.00429 0.00019 0.09928 23 A7 -0.10997 -0.00889 0.00000 0.15010 24 A8 0.04360 0.01094 0.00000 0.15030 25 A9 0.01396 -0.00944 0.00000 0.15868 26 A10 -0.04290 -0.01018 0.00094 0.15924 27 A11 -0.00027 0.01359 0.00000 0.19217 28 A12 0.02049 0.00118 0.00073 0.27376 29 A13 -0.10997 0.00889 0.00000 0.34434 30 A14 -0.00027 -0.01359 0.00000 0.34434 31 A15 -0.04290 0.01018 0.00000 0.34434 32 A16 0.01396 0.00944 0.00000 0.34442 33 A17 0.04360 -0.01094 0.00000 0.34442 34 A18 0.02049 -0.00118 0.00000 0.34442 35 A19 0.00000 0.00000 0.00045 0.34481 36 A20 0.00702 0.00429 0.00000 0.34598 37 A21 -0.00702 -0.00429 0.00095 0.35589 38 A22 -0.01396 -0.00944 0.00000 0.38577 39 A23 -0.04360 0.01094 0.00000 0.40592 40 A24 -0.02049 0.00118 -0.00296 0.41288 41 A25 0.10997 0.00889 0.00000 0.42219 42 A26 0.04290 0.01018 0.00148 0.47169 43 A27 0.00027 -0.01359 0.000001000.00000 44 A28 0.10997 -0.00889 0.000001000.00000 45 A29 0.00027 0.01359 0.000001000.00000 46 A30 0.04290 -0.01018 0.000001000.00000 47 D1 0.16539 -0.08344 0.000001000.00000 48 D2 0.16401 -0.08260 0.000001000.00000 49 D3 -0.00544 -0.08942 0.000001000.00000 50 D4 -0.00683 -0.08857 0.000001000.00000 51 D5 0.05577 -0.09718 0.000001000.00000 52 D6 0.16539 -0.08344 0.000001000.00000 53 D7 -0.00544 -0.08942 0.000001000.00000 54 D8 0.05439 -0.09634 0.000001000.00000 55 D9 0.16401 -0.08260 0.000001000.00000 56 D10 -0.00683 -0.08857 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 -0.00347 0.21087 0.000001000.00000 59 D13 0.01245 0.20785 0.000001000.00000 60 D14 -0.01245 0.20785 0.000001000.00000 61 D15 -0.01593 0.21524 0.000001000.00000 62 D16 0.00000 0.21222 0.000001000.00000 63 D17 0.00347 0.21087 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01593 0.21524 0.000001000.00000 66 D20 -0.05577 -0.09718 0.000001000.00000 67 D21 -0.05439 -0.09634 0.000001000.00000 68 D22 0.00544 -0.08942 0.000001000.00000 69 D23 0.00683 -0.08857 0.000001000.00000 70 D24 -0.16539 -0.08344 0.000001000.00000 71 D25 -0.16401 -0.08260 0.000001000.00000 72 D26 0.00544 -0.08942 0.000001000.00000 73 D27 -0.16539 -0.08344 0.000001000.00000 74 D28 0.00683 -0.08857 0.000001000.00000 75 D29 -0.16401 -0.08260 0.000001000.00000 76 D30 0.05577 -0.09718 0.000001000.00000 77 D31 0.05439 -0.09634 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 -0.00347 0.21087 0.000001000.00000 80 D34 0.01245 0.20785 0.000001000.00000 81 D35 -0.01245 0.20785 0.000001000.00000 82 D36 -0.01593 0.21524 0.000001000.00000 83 D37 0.00000 0.21222 0.000001000.00000 84 D38 0.00347 0.21087 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01593 0.21524 0.000001000.00000 87 D41 -0.05577 -0.09718 0.000001000.00000 88 D42 -0.05439 -0.09634 0.000001000.00000 RFO step: Lambda0=5.832292110D-03 Lambda=-4.19676994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175610 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 ClnCor: largest displacement from symmetrization is 2.17D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60859 0.00082 0.00000 0.00215 0.00203 2.61062 R2 2.02879 0.00015 0.00000 0.00045 0.00045 2.02924 R3 2.03289 -0.00126 0.00000 -0.00295 -0.00202 2.03087 R4 2.60859 0.00082 0.00000 0.00213 0.00203 2.61062 R5 2.03420 -0.00016 0.00000 0.00035 0.00035 2.03456 R6 4.04860 0.00046 0.00000 -0.00062 -0.00050 4.04810 R7 2.02879 0.00015 0.00000 0.00045 0.00045 2.02924 R8 2.03289 -0.00126 0.00000 -0.00295 -0.00202 2.03087 R9 2.60859 0.00082 0.00000 0.00215 0.00203 2.61062 R10 2.03289 -0.00126 0.00000 -0.00295 -0.00202 2.03087 R11 2.02879 0.00015 0.00000 0.00045 0.00045 2.02924 R12 2.60859 0.00082 0.00000 0.00213 0.00203 2.61062 R13 2.03420 -0.00016 0.00000 0.00035 0.00035 2.03456 R14 2.03289 -0.00126 0.00000 -0.00295 -0.00202 2.03087 R15 2.02879 0.00015 0.00000 0.00045 0.00045 2.02924 R16 4.04860 0.00046 0.00000 -0.00062 -0.00050 4.04810 A1 2.08838 0.00004 0.00000 0.00045 0.00042 2.08880 A2 2.07429 0.00006 0.00000 0.00056 -0.00001 2.07429 A3 2.00704 -0.00027 0.00000 -0.00252 -0.00170 2.00535 A4 2.12204 0.00065 0.00000 0.00004 0.00038 2.12242 A5 2.05292 -0.00036 0.00000 -0.00032 -0.00052 2.05240 A6 2.05292 -0.00036 0.00000 -0.00035 -0.00052 2.05240 A7 1.80186 -0.00004 0.00000 0.00106 0.00107 1.80293 A8 2.08838 0.00004 0.00000 0.00050 0.00042 2.08880 A9 2.07429 0.00006 0.00000 0.00051 -0.00001 2.07429 A10 1.75725 0.00035 0.00000 0.00151 0.00139 1.75865 A11 1.59383 0.00002 0.00000 0.00022 -0.00008 1.59375 A12 2.00704 -0.00027 0.00000 -0.00251 -0.00170 2.00535 A13 1.80186 -0.00004 0.00000 0.00111 0.00107 1.80293 A14 1.59383 0.00002 0.00000 0.00015 -0.00008 1.59375 A15 1.75725 0.00035 0.00000 0.00156 0.00139 1.75865 A16 2.07429 0.00006 0.00000 0.00056 -0.00001 2.07429 A17 2.08838 0.00004 0.00000 0.00045 0.00042 2.08880 A18 2.00704 -0.00027 0.00000 -0.00252 -0.00170 2.00535 A19 2.12204 0.00065 0.00000 0.00004 0.00038 2.12242 A20 2.05292 -0.00036 0.00000 -0.00032 -0.00052 2.05240 A21 2.05292 -0.00036 0.00000 -0.00035 -0.00052 2.05240 A22 2.07429 0.00006 0.00000 0.00051 -0.00001 2.07429 A23 2.08838 0.00004 0.00000 0.00050 0.00042 2.08880 A24 2.00704 -0.00027 0.00000 -0.00251 -0.00170 2.00535 A25 1.80186 -0.00004 0.00000 0.00111 0.00107 1.80293 A26 1.75725 0.00035 0.00000 0.00156 0.00139 1.75865 A27 1.59383 0.00002 0.00000 0.00015 -0.00008 1.59375 A28 1.80186 -0.00004 0.00000 0.00106 0.00107 1.80293 A29 1.59383 0.00002 0.00000 0.00022 -0.00008 1.59375 A30 1.75725 0.00035 0.00000 0.00151 0.00139 1.75865 D1 3.06813 0.00016 0.00000 0.00039 0.00023 3.06836 D2 0.28608 0.00047 0.00000 0.00245 0.00241 0.28849 D3 -0.59159 -0.00029 0.00000 -0.00355 -0.00297 -0.59457 D4 2.90954 0.00003 0.00000 -0.00149 -0.00079 2.90875 D5 -1.13646 0.00027 0.00000 0.00202 0.00244 -1.13402 D6 -3.06813 -0.00016 0.00000 -0.00083 -0.00023 -3.06836 D7 0.59159 0.00029 0.00000 0.00308 0.00297 0.59457 D8 1.64559 -0.00005 0.00000 -0.00004 0.00026 1.64585 D9 -0.28608 -0.00047 0.00000 -0.00289 -0.00241 -0.28849 D10 -2.90954 -0.00003 0.00000 0.00102 0.00079 -2.90875 D11 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 D12 2.09580 0.00006 0.00000 0.00134 0.00014 2.09594 D13 -2.16716 -0.00017 0.00000 -0.00102 -0.00145 -2.16861 D14 2.16716 0.00017 0.00000 0.00213 0.00145 2.16861 D15 -2.02023 0.00023 0.00000 0.00293 0.00159 -2.01863 D16 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D17 -2.09580 -0.00006 0.00000 -0.00022 -0.00014 -2.09594 D18 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D19 2.02023 -0.00023 0.00000 -0.00178 -0.00159 2.01863 D20 1.13646 -0.00027 0.00000 -0.00254 -0.00244 1.13402 D21 -1.64559 0.00005 0.00000 -0.00047 -0.00026 -1.64585 D22 -0.59159 -0.00029 0.00000 -0.00355 -0.00297 -0.59457 D23 2.90954 0.00003 0.00000 -0.00149 -0.00079 2.90875 D24 3.06813 0.00016 0.00000 0.00039 0.00023 3.06836 D25 0.28608 0.00047 0.00000 0.00245 0.00241 0.28849 D26 0.59159 0.00029 0.00000 0.00308 0.00297 0.59457 D27 -3.06813 -0.00016 0.00000 -0.00083 -0.00023 -3.06836 D28 -2.90954 -0.00003 0.00000 0.00102 0.00079 -2.90875 D29 -0.28608 -0.00047 0.00000 -0.00289 -0.00241 -0.28849 D30 1.13646 -0.00027 0.00000 -0.00254 -0.00244 1.13402 D31 -1.64559 0.00005 0.00000 -0.00047 -0.00026 -1.64585 D32 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 D33 -2.09580 -0.00006 0.00000 -0.00022 -0.00014 -2.09594 D34 2.16716 0.00017 0.00000 0.00213 0.00145 2.16861 D35 -2.16716 -0.00017 0.00000 -0.00102 -0.00145 -2.16861 D36 2.02023 -0.00023 0.00000 -0.00178 -0.00159 2.01863 D37 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D38 2.09580 0.00006 0.00000 0.00134 0.00014 2.09594 D39 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D40 -2.02023 0.00023 0.00000 0.00293 0.00159 -2.01863 D41 -1.13646 0.00027 0.00000 0.00202 0.00244 -1.13402 D42 1.64559 -0.00005 0.00000 -0.00004 0.00026 1.64585 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.003921 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-1.991767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896060 2.217651 -1.453856 2 6 0 -0.611152 0.908856 -1.792046 3 6 0 -0.682104 -0.110910 -0.862782 4 6 0 0.865407 0.385528 0.532789 5 6 0 1.395537 1.552598 0.017620 6 6 0 0.651451 2.714089 -0.058285 7 1 0 -0.765966 2.995511 -2.182631 8 1 0 -0.016923 0.739646 -2.673757 9 1 0 2.256124 1.468834 -0.623885 10 1 0 -0.072256 2.917384 0.709753 11 1 0 1.071279 3.584895 -0.525773 12 1 0 -1.655399 2.409515 -0.717952 13 1 0 -0.389136 -1.105662 -1.141603 14 1 0 -1.428625 -0.058550 -0.091466 15 1 0 0.154518 0.449318 1.336238 16 1 0 1.448109 -0.516278 0.515255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.411917 1.381481 0.000000 4 C 3.225865 2.803384 2.142163 0.000000 5 C 2.803384 2.777786 2.803384 1.381481 0.000000 6 C 2.142163 2.803384 3.225865 2.411917 1.381481 7 H 1.073827 2.128533 3.376224 4.104498 3.405173 8 H 2.108445 1.076641 2.108445 3.344525 3.146339 9 H 3.344525 3.146339 3.344525 2.108445 1.076641 10 H 2.418570 3.253243 3.466316 2.705702 2.120403 11 H 2.569264 3.405173 4.104498 3.376224 2.128533 12 H 1.074692 2.120403 2.705702 3.466316 3.253243 13 H 3.376224 2.128533 1.073827 2.569264 3.405173 14 H 2.705702 2.120403 1.074692 2.418570 3.253243 15 H 3.466316 3.253243 2.418570 1.074692 2.120403 16 H 4.104498 3.405173 2.569264 1.073827 2.128533 6 7 8 9 10 6 C 0.000000 7 H 2.569264 0.000000 8 H 3.344525 2.427179 0.000000 9 H 2.108445 3.727394 3.146496 0.000000 10 H 1.074692 2.975437 4.024146 3.049302 0.000000 11 H 1.073827 2.543231 3.727394 2.427179 1.811013 12 H 2.418570 1.811013 3.049302 4.024146 2.191486 13 H 4.104498 4.247983 2.427179 3.727394 4.439914 14 H 3.466316 3.760236 3.049302 4.024146 3.367175 15 H 2.705702 4.439914 4.024146 3.049302 2.556415 16 H 3.376224 4.951099 3.727394 2.427179 3.760236 11 12 13 14 15 11 H 0.000000 12 H 2.975437 0.000000 13 H 4.951099 3.760236 0.000000 14 H 4.439914 2.556415 1.811013 0.000000 15 H 3.760236 3.367175 2.975437 2.191486 0.000000 16 H 4.247983 4.439914 2.543231 2.975437 1.811013 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 1.205958 1.071081 0.178959 2 6 0 0.000000 1.388893 -0.415304 3 6 0 -1.205958 1.071081 0.178959 4 6 0 -1.205958 -1.071081 0.178959 5 6 0 0.000000 -1.388893 -0.415304 6 6 0 1.205958 -1.071081 0.178959 7 1 0 2.123992 1.271615 -0.340757 8 1 0 0.000000 1.573248 -1.476044 9 1 0 0.000000 -1.573248 -1.476044 10 1 0 1.278207 -1.095743 1.250936 11 1 0 2.123992 -1.271615 -0.340757 12 1 0 1.278207 1.095743 1.250936 13 1 0 -2.123992 1.271615 -0.340757 14 1 0 -1.278207 1.095743 1.250936 15 1 0 -1.278207 -1.095743 1.250936 16 1 0 -2.123992 -1.271615 -0.340757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357989 3.7560772 2.3805868 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 228.8115251783 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) = -231.602776156 A.U. after 8 cycles Convg = 0.5116D-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 0.000609080 -0.000281257 0.000242159 2 6 -0.001308412 -0.000183475 -0.000249191 3 6 0.000540790 0.000461961 0.000053503 4 6 -0.000228693 0.000215112 -0.000640430 5 6 0.000353218 0.000349572 0.001249295 6 6 -0.000160403 -0.000528105 -0.000451774 7 1 -0.000523229 -0.000016504 -0.000100302 8 1 0.000337394 0.000173909 0.000562994 9 1 -0.000602913 -0.000127739 -0.000284990 10 1 0.000365995 0.000148147 -0.000305268 11 1 0.000122823 0.000190748 0.000482318 12 1 0.000221724 0.000101865 -0.000435373 13 1 -0.000513460 -0.000122821 -0.000073315 14 1 0.000254612 -0.000256063 -0.000344518 15 1 0.000398883 -0.000209781 -0.000214413 16 1 0.000132592 0.000084431 0.000509305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308412 RMS 0.000425860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000436602 RMS 0.000202473 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.00888 0.01403 0.01974 0.02688 Eigenvalues --- 0.04013 0.04074 0.05204 0.05258 0.05352 Eigenvalues --- 0.06277 0.06327 0.06403 0.06584 0.06727 Eigenvalues --- 0.07867 0.07890 0.08189 0.08280 0.08675 Eigenvalues --- 0.09799 0.10231 0.12287 0.15001 0.15021 Eigenvalues --- 0.15884 0.19228 0.24182 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34499 Eigenvalues --- 0.34598 0.35756 0.37128 0.38579 0.40598 Eigenvalues --- 0.42217 0.499201000.000001000.000001000.00000 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 D19 D36 D40 1 0.21824 0.21824 0.21520 0.21520 0.21520 D15 D37 D16 D33 D17 1 0.21520 0.21216 0.21216 0.21089 0.21089 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.00302 0.00000 0.00583 2 R2 0.00410 0.00000 -0.00066 0.00888 3 R3 0.00301 0.00000 0.00000 0.01403 4 R4 -0.05314 -0.00302 0.00000 0.01974 5 R5 0.00000 0.00000 -0.00009 0.02688 6 R6 0.58290 0.00000 0.00000 0.04013 7 R7 -0.00410 0.00000 0.00000 0.04074 8 R8 -0.00301 0.00000 0.00067 0.05204 9 R9 -0.05314 0.00302 0.00000 0.05258 10 R10 -0.00301 0.00000 0.00000 0.05352 11 R11 -0.00410 0.00000 0.00000 0.06277 12 R12 0.05314 -0.00302 0.00020 0.06327 13 R13 0.00000 0.00000 0.00000 0.06403 14 R14 0.00301 0.00000 0.00000 0.06584 15 R15 0.00410 0.00000 0.00000 0.06727 16 R16 -0.58290 0.00000 0.00000 0.07867 17 A1 -0.04384 -0.01091 0.00027 0.07890 18 A2 -0.01406 0.00941 0.00000 0.08189 19 A3 -0.02056 -0.00118 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08675 21 A5 -0.00696 0.00431 0.00000 0.09799 22 A6 0.00696 -0.00431 0.00003 0.10231 23 A7 -0.10991 -0.00886 0.00074 0.12287 24 A8 0.04384 0.01091 0.00000 0.15001 25 A9 0.01406 -0.00941 0.00000 0.15021 26 A10 -0.04292 -0.01017 0.00000 0.15884 27 A11 -0.00023 0.01358 0.00000 0.19228 28 A12 0.02056 0.00118 0.00062 0.24182 29 A13 -0.10991 0.00886 0.00000 0.34434 30 A14 -0.00023 -0.01358 0.00000 0.34434 31 A15 -0.04292 0.01017 0.00000 0.34434 32 A16 0.01406 0.00941 0.00000 0.34442 33 A17 0.04384 -0.01091 0.00000 0.34442 34 A18 0.02056 -0.00118 0.00000 0.34442 35 A19 0.00000 0.00000 0.00011 0.34499 36 A20 0.00696 0.00431 0.00000 0.34598 37 A21 -0.00696 -0.00431 0.00016 0.35756 38 A22 -0.01406 -0.00941 -0.00123 0.37128 39 A23 -0.04384 0.01091 0.00000 0.38579 40 A24 -0.02056 0.00118 0.00000 0.40598 41 A25 0.10991 0.00886 0.00000 0.42217 42 A26 0.04292 0.01017 -0.00032 0.49920 43 A27 0.00023 -0.01358 0.000001000.00000 44 A28 0.10991 -0.00886 0.000001000.00000 45 A29 0.00023 0.01358 0.000001000.00000 46 A30 0.04292 -0.01017 0.000001000.00000 47 D1 0.16531 -0.08349 0.000001000.00000 48 D2 0.16394 -0.08264 0.000001000.00000 49 D3 -0.00546 -0.08942 0.000001000.00000 50 D4 -0.00684 -0.08857 0.000001000.00000 51 D5 0.05565 -0.09720 0.000001000.00000 52 D6 0.16531 -0.08349 0.000001000.00000 53 D7 -0.00546 -0.08942 0.000001000.00000 54 D8 0.05427 -0.09635 0.000001000.00000 55 D9 0.16394 -0.08264 0.000001000.00000 56 D10 -0.00684 -0.08857 0.000001000.00000 57 D11 0.00000 0.20354 0.000001000.00000 58 D12 -0.00341 0.21089 0.000001000.00000 59 D13 0.01260 0.20785 0.000001000.00000 60 D14 -0.01260 0.20785 0.000001000.00000 61 D15 -0.01600 0.21520 0.000001000.00000 62 D16 0.00000 0.21216 0.000001000.00000 63 D17 0.00341 0.21089 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01600 0.21520 0.000001000.00000 66 D20 -0.05565 -0.09720 0.000001000.00000 67 D21 -0.05427 -0.09635 0.000001000.00000 68 D22 0.00546 -0.08942 0.000001000.00000 69 D23 0.00684 -0.08857 0.000001000.00000 70 D24 -0.16531 -0.08349 0.000001000.00000 71 D25 -0.16394 -0.08264 0.000001000.00000 72 D26 0.00546 -0.08942 0.000001000.00000 73 D27 -0.16531 -0.08349 0.000001000.00000 74 D28 0.00684 -0.08857 0.000001000.00000 75 D29 -0.16394 -0.08264 0.000001000.00000 76 D30 0.05565 -0.09720 0.000001000.00000 77 D31 0.05427 -0.09635 0.000001000.00000 78 D32 0.00000 0.20354 0.000001000.00000 79 D33 -0.00341 0.21089 0.000001000.00000 80 D34 0.01260 0.20785 0.000001000.00000 81 D35 -0.01260 0.20785 0.000001000.00000 82 D36 -0.01600 0.21520 0.000001000.00000 83 D37 0.00000 0.21216 0.000001000.00000 84 D38 0.00341 0.21089 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01600 0.21520 0.000001000.00000 87 D41 -0.05565 -0.09720 0.000001000.00000 88 D42 -0.05427 -0.09635 0.000001000.00000 RFO step: Lambda0=5.832126913D-03 Lambda=-7.02221864D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01446940 RMS(Int)= 0.00012324 Iteration 2 RMS(Cart)= 0.00013505 RMS(Int)= 0.00003530 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003530 ClnCor: largest displacement from symmetrization is 8.85D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00026 0.00000 -0.00059 -0.00541 2.60521 R2 2.02924 -0.00001 0.00000 0.00021 0.00021 2.02944 R3 2.03087 -0.00044 0.00000 -0.00097 0.03708 2.06795 R4 2.61062 -0.00026 0.00000 -0.00125 -0.00541 2.60521 R5 2.03456 -0.00030 0.00000 -0.00110 -0.00118 2.03337 R6 4.04810 0.00026 0.00000 -0.02321 -0.01838 4.02972 R7 2.02924 -0.00001 0.00000 0.00021 0.00021 2.02944 R8 2.03087 -0.00044 0.00000 -0.00097 0.03708 2.06795 R9 2.61062 -0.00026 0.00000 -0.00059 -0.00541 2.60521 R10 2.03087 -0.00044 0.00000 -0.00097 0.03708 2.06795 R11 2.02924 -0.00001 0.00000 0.00021 0.00021 2.02944 R12 2.61062 -0.00026 0.00000 -0.00125 -0.00541 2.60521 R13 2.03456 -0.00030 0.00000 -0.00110 -0.00118 2.03337 R14 2.03087 -0.00044 0.00000 -0.00097 0.03708 2.06795 R15 2.02924 -0.00001 0.00000 0.00021 0.00021 2.02944 R16 4.04810 0.00026 0.00000 -0.02321 -0.01838 4.02972 A1 2.08880 -0.00004 0.00000 -0.00209 -0.00318 2.08561 A2 2.07429 0.00005 0.00000 -0.00015 -0.02278 2.05150 A3 2.00535 -0.00016 0.00000 -0.00781 0.02539 2.03074 A4 2.12242 0.00042 0.00000 -0.00157 0.01242 2.13484 A5 2.05240 -0.00024 0.00000 -0.00125 -0.00930 2.04310 A6 2.05240 -0.00024 0.00000 -0.00219 -0.00930 2.04310 A7 1.80293 -0.00002 0.00000 0.00446 0.00486 1.80778 A8 2.08880 -0.00004 0.00000 0.00028 -0.00318 2.08561 A9 2.07429 0.00005 0.00000 -0.00220 -0.02278 2.05150 A10 1.75865 0.00030 0.00000 0.00779 0.00303 1.76167 A11 1.59375 0.00002 0.00000 0.00611 -0.00613 1.58761 A12 2.00535 -0.00016 0.00000 -0.00755 0.02539 2.03074 A13 1.80293 -0.00002 0.00000 0.00638 0.00486 1.80778 A14 1.59375 0.00002 0.00000 0.00316 -0.00613 1.58761 A15 1.75865 0.00030 0.00000 0.00999 0.00303 1.76167 A16 2.07429 0.00005 0.00000 -0.00015 -0.02278 2.05150 A17 2.08880 -0.00004 0.00000 -0.00209 -0.00318 2.08561 A18 2.00535 -0.00016 0.00000 -0.00781 0.02539 2.03074 A19 2.12242 0.00042 0.00000 -0.00157 0.01242 2.13484 A20 2.05240 -0.00024 0.00000 -0.00125 -0.00930 2.04310 A21 2.05240 -0.00024 0.00000 -0.00219 -0.00930 2.04310 A22 2.07429 0.00005 0.00000 -0.00220 -0.02278 2.05150 A23 2.08880 -0.00004 0.00000 0.00028 -0.00318 2.08561 A24 2.00535 -0.00016 0.00000 -0.00755 0.02539 2.03074 A25 1.80293 -0.00002 0.00000 0.00638 0.00486 1.80778 A26 1.75865 0.00030 0.00000 0.00999 0.00303 1.76167 A27 1.59375 0.00002 0.00000 0.00316 -0.00613 1.58761 A28 1.80293 -0.00002 0.00000 0.00446 0.00486 1.80778 A29 1.59375 0.00002 0.00000 0.00611 -0.00613 1.58761 A30 1.75865 0.00030 0.00000 0.00779 0.00303 1.76167 D1 3.06836 0.00015 0.00000 -0.00509 -0.01159 3.05677 D2 0.28849 0.00040 0.00000 0.01097 0.00934 0.29784 D3 -0.59457 -0.00021 0.00000 -0.02849 -0.00544 -0.60001 D4 2.90875 0.00004 0.00000 -0.01243 0.01549 2.92424 D5 -1.13402 0.00018 0.00000 -0.00012 0.01724 -1.11678 D6 -3.06836 -0.00015 0.00000 -0.01305 0.01159 -3.05677 D7 0.59457 0.00021 0.00000 0.00907 0.00544 0.60001 D8 1.64585 -0.00007 0.00000 -0.01599 -0.00369 1.64216 D9 -0.28849 -0.00040 0.00000 -0.02892 -0.00934 -0.29784 D10 -2.90875 -0.00004 0.00000 -0.00681 -0.01549 -2.92424 D11 0.00000 0.00000 0.00000 0.02210 0.00000 0.00000 D12 2.09594 0.00006 0.00000 0.02389 -0.02468 2.07126 D13 -2.16861 -0.00007 0.00000 0.01776 0.00032 -2.16829 D14 2.16861 0.00007 0.00000 0.02739 -0.00032 2.16829 D15 -2.01863 0.00012 0.00000 0.02917 -0.02500 -2.04364 D16 0.00000 0.00000 0.00000 0.02304 0.00000 0.00000 D17 -2.09594 -0.00006 0.00000 0.02191 0.02468 -2.07126 D18 0.00000 0.00000 0.00000 0.02370 0.00000 0.00000 D19 2.01863 -0.00012 0.00000 0.01756 0.02500 2.04364 D20 1.13402 -0.00018 0.00000 -0.02099 -0.01724 1.11678 D21 -1.64585 0.00007 0.00000 -0.00493 0.00369 -1.64216 D22 -0.59457 -0.00021 0.00000 -0.02849 -0.00544 -0.60001 D23 2.90875 0.00004 0.00000 -0.01243 0.01549 2.92424 D24 3.06836 0.00015 0.00000 -0.00509 -0.01159 3.05677 D25 0.28849 0.00040 0.00000 0.01097 0.00934 0.29784 D26 0.59457 0.00021 0.00000 0.00907 0.00544 0.60001 D27 -3.06836 -0.00015 0.00000 -0.01305 0.01159 -3.05677 D28 -2.90875 -0.00004 0.00000 -0.00681 -0.01549 -2.92424 D29 -0.28849 -0.00040 0.00000 -0.02892 -0.00934 -0.29784 D30 1.13402 -0.00018 0.00000 -0.02099 -0.01724 1.11678 D31 -1.64585 0.00007 0.00000 -0.00493 0.00369 -1.64216 D32 0.00000 0.00000 0.00000 0.02210 0.00000 0.00000 D33 -2.09594 -0.00006 0.00000 0.02191 0.02468 -2.07126 D34 2.16861 0.00007 0.00000 0.02739 -0.00032 2.16829 D35 -2.16861 -0.00007 0.00000 0.01776 0.00032 -2.16829 D36 2.01863 -0.00012 0.00000 0.01756 0.02500 2.04364 D37 0.00000 0.00000 0.00000 0.02304 0.00000 0.00000 D38 2.09594 0.00006 0.00000 0.02389 -0.02468 2.07126 D39 0.00000 0.00000 0.00000 0.02370 0.00000 0.00000 D40 -2.01863 0.00012 0.00000 0.02917 -0.02500 -2.04364 D41 -1.13402 0.00018 0.00000 -0.00012 0.01724 -1.11678 D42 1.64585 -0.00007 0.00000 -0.01599 -0.00369 1.64216 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000202 0.000300 YES Maximum Displacement 0.032164 0.001800 NO RMS Displacement 0.012712 0.001200 NO Predicted change in Energy= 1.660423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884641 2.218976 -1.459524 2 6 0 -0.612943 0.908815 -1.791561 3 6 0 -0.670390 -0.112781 -0.867638 4 6 0 0.870093 0.381402 0.521595 5 6 0 1.395173 1.553014 0.019392 6 6 0 0.655842 2.713160 -0.070291 7 1 0 -0.750406 2.989683 -2.195276 8 1 0 -0.016616 0.740316 -2.671226 9 1 0 2.253504 1.468566 -0.623994 10 1 0 -0.085223 2.902702 0.712278 11 1 0 1.084451 3.578301 -0.540571 12 1 0 -1.652293 2.399990 -0.700931 13 1 0 -0.374269 -1.103944 -1.156163 14 1 0 -1.427939 -0.041732 -0.081133 15 1 0 0.139131 0.460980 1.332076 16 1 0 1.460588 -0.515326 0.498542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378619 0.000000 3 C 2.415227 1.378619 0.000000 4 C 3.221893 2.797901 2.132434 0.000000 5 C 2.797901 2.779762 2.797901 1.378619 0.000000 6 C 2.132434 2.797901 3.221893 2.415227 1.378619 7 H 1.073936 2.124122 3.375545 4.100064 3.401806 8 H 2.099553 1.076015 2.099553 3.333043 3.145322 9 H 3.333043 3.145322 3.333043 2.099553 1.076015 10 H 2.413146 3.243961 3.454228 2.702950 2.119746 11 H 2.563116 3.401806 4.100064 3.375545 2.124122 12 H 1.094312 2.119746 2.702950 3.454228 3.243961 13 H 3.375545 2.124122 1.073936 2.563116 3.401806 14 H 2.702950 2.119746 1.094312 2.413146 3.243961 15 H 3.454228 3.243961 2.413146 1.094312 2.119746 16 H 4.100064 3.401806 2.563116 1.073936 2.124122 6 7 8 9 10 6 C 0.000000 7 H 2.563116 0.000000 8 H 3.333043 2.413426 0.000000 9 H 2.099553 3.715669 3.142443 0.000000 10 H 1.094312 2.983941 4.016057 3.051559 0.000000 11 H 1.073936 2.539926 3.715669 2.413426 1.842336 12 H 2.413146 1.842336 3.051559 4.016057 2.169236 13 H 4.100064 4.240167 2.413426 3.715669 4.430331 14 H 3.454228 3.757410 3.051559 4.016057 3.331978 15 H 2.702950 4.430331 4.016057 3.051559 2.529129 16 H 3.375545 4.942695 3.715669 2.413426 3.757410 11 12 13 14 15 11 H 0.000000 12 H 2.983941 0.000000 13 H 4.942695 3.757410 0.000000 14 H 4.430331 2.529129 1.842336 0.000000 15 H 3.757410 3.331978 2.983941 2.169236 0.000000 16 H 4.240167 4.430331 2.539926 2.983941 1.842336 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 1.207614 1.066217 0.173859 2 6 0 0.000000 1.389881 -0.407090 3 6 0 -1.207614 1.066217 0.173859 4 6 0 -1.207614 -1.066217 0.173859 5 6 0 0.000000 -1.389881 -0.407090 6 6 0 1.207614 -1.066217 0.173859 7 1 0 2.120083 1.269963 -0.354559 8 1 0 0.000000 1.571222 -1.467714 9 1 0 0.000000 -1.571222 -1.467714 10 1 0 1.264564 -1.084618 1.266533 11 1 0 2.120083 -1.269963 -0.354559 12 1 0 1.264564 1.084618 1.266533 13 1 0 -2.120083 1.269963 -0.354559 14 1 0 -1.264564 1.084618 1.266533 15 1 0 -1.264564 -1.084618 1.266533 16 1 0 -2.120083 -1.269963 -0.354559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5405384 3.7746516 2.3870601 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 228.9537141753 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) = -231.601134093 A.U. after 9 cycles Convg = 0.5493D-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 -0.010311806 0.000679441 0.012126631 2 6 0.004176398 -0.000981276 -0.005377546 3 6 -0.010560384 0.003384800 0.011439912 4 6 -0.011439376 0.003102821 0.010647223 5 6 0.005207566 -0.000650480 -0.004447622 6 6 -0.011190798 0.000397462 0.011333942 7 1 -0.002113605 0.000671964 0.001320168 8 1 0.000346527 -0.000191233 -0.000878806 9 1 0.000876060 -0.000021360 -0.000401264 10 1 0.010230849 0.001214957 -0.010583583 11 1 -0.001375168 0.000908853 0.001986103 12 1 0.009107624 0.000854630 -0.011596526 13 1 -0.002022642 -0.000318016 0.001571462 14 1 0.009614868 -0.004665883 -0.010195218 15 1 0.010738093 -0.004305555 -0.009182274 16 1 -0.001284205 -0.000081127 0.002237396 ------------------------------------------------------------------- Cartesian Forces: Max 0.012126631 RMS 0.006472999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014286446 RMS 0.003282567 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00582 0.01395 0.01484 0.01987 0.02628 Eigenvalues --- 0.04009 0.04060 0.05132 0.05273 0.05415 Eigenvalues --- 0.06308 0.06429 0.06651 0.06735 0.06952 Eigenvalues --- 0.07886 0.07895 0.08189 0.08292 0.08718 Eigenvalues --- 0.09828 0.10257 0.11420 0.14927 0.14954 Eigenvalues --- 0.15948 0.19382 0.24234 0.34400 0.34434 Eigenvalues --- 0.34434 0.34434 0.34442 0.34442 0.34442 Eigenvalues --- 0.34598 0.36093 0.37570 0.38601 0.40667 Eigenvalues --- 0.42207 0.490511000.000001000.000001000.00000 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 0.21826 0.21826 0.21517 0.21517 0.21517 D15 D37 D16 D33 D17 1 0.21517 0.21208 0.21208 0.21095 0.21095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.00294 0.00000 0.00582 2 R2 0.00410 0.00000 0.00000 0.01395 3 R3 0.00301 0.00000 -0.00001 0.01484 4 R4 -0.05301 -0.00294 0.00000 0.01987 5 R5 0.00000 0.00000 0.00098 0.02628 6 R6 0.58353 0.00000 0.00000 0.04009 7 R7 -0.00410 0.00000 0.00000 0.04060 8 R8 -0.00301 0.00000 0.00252 0.05132 9 R9 -0.05301 0.00294 0.00000 0.05273 10 R10 -0.00301 0.00000 0.00000 0.05415 11 R11 -0.00410 0.00000 0.00000 0.06308 12 R12 0.05301 -0.00294 0.00000 0.06429 13 R13 0.00000 0.00000 0.00000 0.06651 14 R14 0.00301 0.00000 0.00000 0.06735 15 R15 0.00410 0.00000 -0.00633 0.06952 16 R16 -0.58353 0.00000 0.00000 0.07886 17 A1 -0.04459 -0.01084 -0.00285 0.07895 18 A2 -0.01370 0.00943 0.00000 0.08189 19 A3 -0.02104 -0.00122 0.00000 0.08292 20 A4 0.00000 0.00000 0.00000 0.08718 21 A5 -0.00664 0.00448 0.00000 0.09828 22 A6 0.00664 -0.00448 0.00145 0.10257 23 A7 -0.11030 -0.00870 0.00175 0.11420 24 A8 0.04459 0.01084 0.00000 0.14927 25 A9 0.01370 -0.00943 0.00000 0.14954 26 A10 -0.04363 -0.01009 0.00000 0.15948 27 A11 -0.00155 0.01341 0.00000 0.19382 28 A12 0.02104 0.00122 -0.00756 0.24234 29 A13 -0.11030 0.00870 0.00479 0.34400 30 A14 -0.00155 -0.01341 0.00000 0.34434 31 A15 -0.04363 0.01009 0.00000 0.34434 32 A16 0.01370 0.00943 0.00000 0.34434 33 A17 0.04459 -0.01084 0.00000 0.34442 34 A18 0.02104 -0.00122 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00664 0.00448 0.00000 0.34598 37 A21 -0.00664 -0.00448 0.00954 0.36093 38 A22 -0.01370 -0.00943 -0.02436 0.37570 39 A23 -0.04459 0.01084 0.00000 0.38601 40 A24 -0.02104 0.00122 0.00000 0.40667 41 A25 0.11030 0.00870 0.00000 0.42207 42 A26 0.04363 0.01009 0.01110 0.49051 43 A27 0.00155 -0.01341 0.000001000.00000 44 A28 0.11030 -0.00870 0.000001000.00000 45 A29 0.00155 0.01341 0.000001000.00000 46 A30 0.04363 -0.01009 0.000001000.00000 47 D1 0.16478 -0.08369 0.000001000.00000 48 D2 0.16341 -0.08277 0.000001000.00000 49 D3 -0.00490 -0.08935 0.000001000.00000 50 D4 -0.00626 -0.08843 0.000001000.00000 51 D5 0.05459 -0.09716 0.000001000.00000 52 D6 0.16478 -0.08369 0.000001000.00000 53 D7 -0.00490 -0.08935 0.000001000.00000 54 D8 0.05322 -0.09623 0.000001000.00000 55 D9 0.16341 -0.08276 0.000001000.00000 56 D10 -0.00626 -0.08843 0.000001000.00000 57 D11 0.00000 0.20365 0.000001000.00000 58 D12 -0.00289 0.21095 0.000001000.00000 59 D13 0.01320 0.20786 0.000001000.00000 60 D14 -0.01320 0.20786 0.000001000.00000 61 D15 -0.01609 0.21517 0.000001000.00000 62 D16 0.00000 0.21208 0.000001000.00000 63 D17 0.00289 0.21095 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01609 0.21517 0.000001000.00000 66 D20 -0.05459 -0.09716 0.000001000.00000 67 D21 -0.05322 -0.09623 0.000001000.00000 68 D22 0.00490 -0.08935 0.000001000.00000 69 D23 0.00626 -0.08843 0.000001000.00000 70 D24 -0.16478 -0.08369 0.000001000.00000 71 D25 -0.16341 -0.08277 0.000001000.00000 72 D26 0.00490 -0.08935 0.000001000.00000 73 D27 -0.16478 -0.08369 0.000001000.00000 74 D28 0.00626 -0.08843 0.000001000.00000 75 D29 -0.16341 -0.08276 0.000001000.00000 76 D30 0.05459 -0.09716 0.000001000.00000 77 D31 0.05322 -0.09623 0.000001000.00000 78 D32 0.00000 0.20365 0.000001000.00000 79 D33 -0.00289 0.21095 0.000001000.00000 80 D34 0.01320 0.20786 0.000001000.00000 81 D35 -0.01320 0.20786 0.000001000.00000 82 D36 -0.01609 0.21517 0.000001000.00000 83 D37 0.00000 0.21208 0.000001000.00000 84 D38 0.00289 0.21095 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01609 0.21517 0.000001000.00000 87 D41 -0.05459 -0.09716 0.000001000.00000 88 D42 -0.05322 -0.09623 0.000001000.00000 RFO step: Lambda0=5.823964473D-03 Lambda=-3.20779503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01265886 RMS(Int)= 0.00018899 Iteration 2 RMS(Cart)= 0.00019579 RMS(Int)= 0.00002342 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002342 ClnCor: largest displacement from symmetrization is 2.58D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60521 0.00348 0.00000 0.00535 0.00396 2.60917 R2 2.02944 -0.00069 0.00000 -0.00005 -0.00005 2.02940 R3 2.06795 -0.01429 0.00000 -0.03768 -0.02658 2.04137 R4 2.60521 0.00348 0.00000 0.00516 0.00396 2.60917 R5 2.03337 0.00094 0.00000 0.00074 0.00073 2.03411 R6 4.02972 0.00122 0.00000 0.01343 0.01489 4.04460 R7 2.02944 -0.00069 0.00000 -0.00005 -0.00005 2.02940 R8 2.06795 -0.01429 0.00000 -0.03768 -0.02658 2.04137 R9 2.60521 0.00348 0.00000 0.00535 0.00396 2.60917 R10 2.06795 -0.01429 0.00000 -0.03768 -0.02658 2.04137 R11 2.02944 -0.00069 0.00000 -0.00005 -0.00005 2.02940 R12 2.60521 0.00348 0.00000 0.00516 0.00396 2.60917 R13 2.03337 0.00094 0.00000 0.00074 0.00073 2.03411 R14 2.06795 -0.01429 0.00000 -0.03768 -0.02658 2.04137 R15 2.02944 -0.00069 0.00000 -0.00005 -0.00005 2.02940 R16 4.02972 0.00122 0.00000 0.01343 0.01489 4.04460 A1 2.08561 0.00021 0.00000 0.00317 0.00289 2.08850 A2 2.05150 0.00149 0.00000 0.02183 0.01518 2.06669 A3 2.03074 -0.00202 0.00000 -0.02710 -0.01736 2.01338 A4 2.13484 -0.00174 0.00000 -0.01164 -0.00757 2.12727 A5 2.04310 0.00092 0.00000 0.00815 0.00580 2.04890 A6 2.04310 0.00092 0.00000 0.00787 0.00580 2.04890 A7 1.80778 0.00000 0.00000 -0.00319 -0.00317 1.80462 A8 2.08561 0.00021 0.00000 0.00386 0.00289 2.08850 A9 2.05150 0.00149 0.00000 0.02124 0.01518 2.06669 A10 1.76167 -0.00017 0.00000 0.00011 -0.00125 1.76042 A11 1.58761 0.00074 0.00000 0.00601 0.00241 1.59003 A12 2.03074 -0.00202 0.00000 -0.02702 -0.01736 2.01338 A13 1.80778 0.00000 0.00000 -0.00264 -0.00317 1.80462 A14 1.58761 0.00074 0.00000 0.00516 0.00241 1.59003 A15 1.76167 -0.00017 0.00000 0.00074 -0.00125 1.76042 A16 2.05150 0.00149 0.00000 0.02183 0.01518 2.06669 A17 2.08561 0.00021 0.00000 0.00317 0.00289 2.08850 A18 2.03074 -0.00202 0.00000 -0.02710 -0.01736 2.01338 A19 2.13484 -0.00174 0.00000 -0.01164 -0.00757 2.12727 A20 2.04310 0.00092 0.00000 0.00815 0.00580 2.04890 A21 2.04310 0.00092 0.00000 0.00787 0.00580 2.04890 A22 2.05150 0.00149 0.00000 0.02124 0.01518 2.06669 A23 2.08561 0.00021 0.00000 0.00386 0.00289 2.08850 A24 2.03074 -0.00202 0.00000 -0.02702 -0.01736 2.01338 A25 1.80778 0.00000 0.00000 -0.00264 -0.00317 1.80462 A26 1.76167 -0.00017 0.00000 0.00074 -0.00125 1.76042 A27 1.58761 0.00074 0.00000 0.00516 0.00241 1.59003 A28 1.80778 0.00000 0.00000 -0.00319 -0.00317 1.80462 A29 1.58761 0.00074 0.00000 0.00601 0.00241 1.59003 A30 1.76167 -0.00017 0.00000 0.00011 -0.00125 1.76042 D1 3.05677 0.00090 0.00000 0.01048 0.00862 3.06539 D2 0.29784 0.00036 0.00000 -0.00441 -0.00487 0.29296 D3 -0.60001 -0.00034 0.00000 -0.00168 0.00509 -0.59491 D4 2.92424 -0.00088 0.00000 -0.01657 -0.00840 2.91585 D5 -1.11678 -0.00101 0.00000 -0.01603 -0.01101 -1.12779 D6 -3.05677 -0.00090 0.00000 -0.01577 -0.00862 -3.06539 D7 0.60001 0.00034 0.00000 -0.00397 -0.00509 0.59491 D8 1.64216 -0.00047 0.00000 -0.00109 0.00248 1.64464 D9 -0.29784 -0.00036 0.00000 -0.00083 0.00487 -0.29296 D10 -2.92424 0.00088 0.00000 0.01098 0.00840 -2.91585 D11 0.00000 0.00000 0.00000 0.00644 0.00000 0.00000 D12 2.07126 0.00176 0.00000 0.03021 0.01599 2.08725 D13 -2.16829 -0.00016 0.00000 0.00368 -0.00141 -2.16970 D14 2.16829 0.00016 0.00000 0.00947 0.00141 2.16970 D15 -2.04364 0.00192 0.00000 0.03324 0.01739 -2.02624 D16 0.00000 0.00000 0.00000 0.00671 0.00000 0.00000 D17 -2.07126 -0.00176 0.00000 -0.01687 -0.01599 -2.08725 D18 0.00000 0.00000 0.00000 0.00690 0.00000 0.00000 D19 2.04364 -0.00192 0.00000 -0.01963 -0.01739 2.02624 D20 1.11678 0.00101 0.00000 0.00989 0.01101 1.12779 D21 -1.64216 0.00047 0.00000 -0.00500 -0.00248 -1.64464 D22 -0.60001 -0.00034 0.00000 -0.00168 0.00509 -0.59491 D23 2.92424 -0.00088 0.00000 -0.01657 -0.00840 2.91585 D24 3.05677 0.00090 0.00000 0.01048 0.00862 3.06539 D25 0.29784 0.00036 0.00000 -0.00441 -0.00487 0.29296 D26 0.60001 0.00034 0.00000 -0.00397 -0.00509 0.59491 D27 -3.05677 -0.00090 0.00000 -0.01577 -0.00862 -3.06539 D28 -2.92424 0.00088 0.00000 0.01098 0.00840 -2.91585 D29 -0.29784 -0.00036 0.00000 -0.00083 0.00487 -0.29296 D30 1.11678 0.00101 0.00000 0.00989 0.01101 1.12779 D31 -1.64216 0.00047 0.00000 -0.00500 -0.00248 -1.64464 D32 0.00000 0.00000 0.00000 0.00644 0.00000 0.00000 D33 -2.07126 -0.00176 0.00000 -0.01687 -0.01599 -2.08725 D34 2.16829 0.00016 0.00000 0.00947 0.00141 2.16970 D35 -2.16829 -0.00016 0.00000 0.00368 -0.00141 -2.16970 D36 2.04364 -0.00192 0.00000 -0.01963 -0.01739 2.02624 D37 0.00000 0.00000 0.00000 0.00671 0.00000 0.00000 D38 2.07126 0.00176 0.00000 0.03021 0.01599 2.08725 D39 0.00000 0.00000 0.00000 0.00690 0.00000 0.00000 D40 -2.04364 0.00192 0.00000 0.03324 0.01739 -2.02624 D41 -1.11678 -0.00101 0.00000 -0.01603 -0.01101 -1.12779 D42 1.64216 -0.00047 0.00000 -0.00109 0.00248 1.64464 Item Value Threshold Converged? Maximum Force 0.014286 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 0.028620 0.001800 NO RMS Displacement 0.008429 0.001200 NO Predicted change in Energy=-1.466476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889192 2.217700 -1.460070 2 6 0 -0.609057 0.908075 -1.795884 3 6 0 -0.675065 -0.112716 -0.868525 4 6 0 0.871109 0.383293 0.525842 5 6 0 1.399321 1.552358 0.015304 6 6 0 0.656982 2.713710 -0.065703 7 1 0 -0.758855 2.993383 -2.191241 8 1 0 -0.014135 0.739108 -2.676885 9 1 0 2.259127 1.468365 -0.626820 10 1 0 -0.073181 2.911854 0.705354 11 1 0 1.079784 3.583215 -0.533126 12 1 0 -1.649366 2.406218 -0.716076 13 1 0 -0.382126 -1.106680 -1.150495 14 1 0 -1.423333 -0.053780 -0.091639 15 1 0 0.152852 0.451857 1.329791 16 1 0 1.456513 -0.516848 0.507620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380712 0.000000 3 C 2.413839 1.380712 0.000000 4 C 3.226074 2.802981 2.140313 0.000000 5 C 2.802981 2.780124 2.802981 1.380712 0.000000 6 C 2.140313 2.802981 3.226074 2.413839 1.380712 7 H 1.073911 2.127736 3.377048 4.105106 3.406335 8 H 2.105374 1.076404 2.105374 3.341814 3.147557 9 H 3.341814 3.147557 3.341814 2.105374 1.076404 10 H 2.415943 3.249383 3.462280 2.705094 2.119590 11 H 2.569187 3.406335 4.105106 3.377048 2.127736 12 H 1.080245 2.119590 2.705094 3.462280 3.249383 13 H 3.377048 2.127736 1.073911 2.569187 3.406335 14 H 2.705094 2.119590 1.080245 2.415943 3.249383 15 H 3.462280 3.249383 2.415943 1.080245 2.119590 16 H 4.105106 3.406335 2.569187 1.073911 2.127736 6 7 8 9 10 6 C 0.000000 7 H 2.569187 0.000000 8 H 3.341814 2.423266 0.000000 9 H 2.105374 3.725762 3.146792 0.000000 10 H 1.080245 2.977760 4.020429 3.049264 0.000000 11 H 1.073911 2.545160 3.725762 2.423266 1.820408 12 H 2.415943 1.820408 3.049264 4.020429 2.181855 13 H 4.105106 4.246833 2.423266 3.725762 4.437143 14 H 3.462280 3.759663 3.049264 4.020429 3.354563 15 H 2.705094 4.437143 4.020429 3.049264 2.548058 16 H 3.377048 4.951104 3.725762 2.423266 3.759663 11 12 13 14 15 11 H 0.000000 12 H 2.977760 0.000000 13 H 4.951104 3.759663 0.000000 14 H 4.437143 2.548058 1.820408 0.000000 15 H 3.759663 3.354563 2.977760 2.181855 0.000000 16 H 4.246833 4.437143 2.545160 2.977760 1.820408 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 1.206919 1.070156 0.177138 2 6 0 0.000000 1.390062 -0.412246 3 6 0 -1.206919 1.070156 0.177138 4 6 0 -1.206919 -1.070156 0.177138 5 6 0 0.000000 -1.390062 -0.412246 6 6 0 1.206919 -1.070156 0.177138 7 1 0 2.123417 1.272580 -0.344725 8 1 0 0.000000 1.573396 -1.472922 9 1 0 0.000000 -1.573396 -1.472922 10 1 0 1.274029 -1.090927 1.255096 11 1 0 2.123417 -1.272580 -0.344725 12 1 0 1.274029 1.090927 1.255096 13 1 0 -2.123417 1.272580 -0.344725 14 1 0 -1.274029 1.090927 1.255096 15 1 0 -1.274029 -1.090927 1.255096 16 1 0 -2.123417 -1.272580 -0.344725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357619 3.7590469 2.3804780 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 228.8111538043 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) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (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) = -231.602617658 A.U. after 9 cycles Convg = 0.3405D-08 -V/T = 2.0018 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 -0.002702227 -0.000194788 0.004029161 2 6 0.000770349 -0.000403541 -0.001868618 3 6 -0.002868244 0.001612032 0.003570524 4 6 -0.003775098 0.001321115 0.002752707 5 6 0.001860283 -0.000053893 -0.000885698 6 6 -0.003609081 -0.000485705 0.003211344 7 1 -0.000956121 0.000114890 0.000374634 8 1 0.000278557 0.000028029 0.000009590 9 1 -0.000030596 -0.000071147 -0.000269209 10 1 0.003351414 0.000567946 -0.003316402 11 1 -0.000349276 0.000309565 0.000921897 12 1 0.002784847 0.000386193 -0.003827341 13 1 -0.000937683 -0.000085778 0.000425571 14 1 0.002973574 -0.001667783 -0.003305966 15 1 0.003540140 -0.001486030 -0.002795028 16 1 -0.000330838 0.000108896 0.000972834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029161 RMS 0.002028097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004528306 RMS 0.001040241 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 8 9 10 11 12 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 --- 0.00583 0.01400 0.01679 0.01978 0.02152 Eigenvalues --- 0.04008 0.04063 0.05102 0.05255 0.05376 Eigenvalues --- 0.06292 0.06410 0.06604 0.06708 0.06725 Eigenvalues --- 0.07869 0.07952 0.08189 0.08288 0.08696 Eigenvalues --- 0.09811 0.10306 0.11162 0.14975 0.14998 Eigenvalues --- 0.15905 0.19284 0.24220 0.34401 0.34434 Eigenvalues --- 0.34434 0.34434 0.34442 0.34442 0.34442 Eigenvalues --- 0.34598 0.36004 0.37159 0.38589 0.40625 Eigenvalues --- 0.42214 0.493171000.000001000.000001000.00000 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 0.21827 0.21827 0.21519 0.21519 0.21519 D15 D37 D16 D33 D17 1 0.21519 0.21211 0.21211 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00299 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00002 0.01679 4 R4 -0.05310 -0.00299 0.00000 0.01978 5 R5 0.00000 0.00000 -0.00021 0.02152 6 R6 0.58314 0.00000 0.00000 0.04008 7 R7 -0.00410 0.00000 0.00000 0.04063 8 R8 -0.00301 0.00000 0.00092 0.05102 9 R9 -0.05310 0.00299 0.00000 0.05255 10 R10 -0.00301 0.00000 0.00000 0.05376 11 R11 -0.00410 0.00000 0.00000 0.06292 12 R12 0.05310 -0.00299 0.00000 0.06410 13 R13 0.00000 0.00000 0.00000 0.06604 14 R14 0.00301 0.00000 -0.00245 0.06708 15 R15 0.00410 0.00000 0.00000 0.06725 16 R16 -0.58314 0.00000 0.00000 0.07869 17 A1 -0.04416 -0.01087 0.00101 0.07952 18 A2 -0.01381 0.00942 0.00000 0.08189 19 A3 -0.02066 -0.00120 0.00000 0.08288 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.00684 0.00437 0.00000 0.09811 22 A6 0.00684 -0.00437 0.00023 0.10306 23 A7 -0.11003 -0.00878 0.00100 0.11162 24 A8 0.04416 0.01087 0.00000 0.14975 25 A9 0.01381 -0.00942 0.00000 0.14998 26 A10 -0.04310 -0.01014 0.00000 0.15905 27 A11 -0.00066 0.01353 0.00000 0.19284 28 A12 0.02066 0.00120 -0.00230 0.24220 29 A13 -0.11003 0.00878 0.00152 0.34401 30 A14 -0.00066 -0.01353 0.00000 0.34434 31 A15 -0.04310 0.01014 0.00000 0.34434 32 A16 0.01381 0.00942 0.00000 0.34434 33 A17 0.04416 -0.01087 0.00000 0.34442 34 A18 0.02066 -0.00120 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00684 0.00437 0.00000 0.34598 37 A21 -0.00684 -0.00437 0.00403 0.36004 38 A22 -0.01381 -0.00942 -0.00739 0.37159 39 A23 -0.04416 0.01087 0.00000 0.38589 40 A24 -0.02066 0.00120 0.00000 0.40625 41 A25 0.11003 0.00878 0.00000 0.42214 42 A26 0.04310 0.01014 0.00279 0.49317 43 A27 0.00066 -0.01353 0.000001000.00000 44 A28 0.11003 -0.00878 0.000001000.00000 45 A29 0.00066 0.01353 0.000001000.00000 46 A30 0.04310 -0.01014 0.000001000.00000 47 D1 0.16514 -0.08354 0.000001000.00000 48 D2 0.16377 -0.08267 0.000001000.00000 49 D3 -0.00530 -0.08936 0.000001000.00000 50 D4 -0.00667 -0.08848 0.000001000.00000 51 D5 0.05523 -0.09717 0.000001000.00000 52 D6 0.16514 -0.08354 0.000001000.00000 53 D7 -0.00530 -0.08936 0.000001000.00000 54 D8 0.05386 -0.09630 0.000001000.00000 55 D9 0.16377 -0.08267 0.000001000.00000 56 D10 -0.00667 -0.08848 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00314 0.21094 0.000001000.00000 59 D13 0.01290 0.20786 0.000001000.00000 60 D14 -0.01290 0.20786 0.000001000.00000 61 D15 -0.01605 0.21519 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00314 0.21094 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01605 0.21519 0.000001000.00000 66 D20 -0.05523 -0.09717 0.000001000.00000 67 D21 -0.05386 -0.09630 0.000001000.00000 68 D22 0.00530 -0.08936 0.000001000.00000 69 D23 0.00667 -0.08848 0.000001000.00000 70 D24 -0.16514 -0.08354 0.000001000.00000 71 D25 -0.16377 -0.08267 0.000001000.00000 72 D26 0.00530 -0.08936 0.000001000.00000 73 D27 -0.16514 -0.08354 0.000001000.00000 74 D28 0.00667 -0.08848 0.000001000.00000 75 D29 -0.16377 -0.08267 0.000001000.00000 76 D30 0.05523 -0.09717 0.000001000.00000 77 D31 0.05386 -0.09630 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00314 0.21094 0.000001000.00000 80 D34 0.01290 0.20786 0.000001000.00000 81 D35 -0.01290 0.20786 0.000001000.00000 82 D36 -0.01605 0.21519 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00314 0.21094 0.000001000.00000 85 D39 0.00000 0.21827 0.000001000.00000 86 D40 0.01605 0.21519 0.000001000.00000 87 D41 -0.05523 -0.09717 0.000001000.00000 88 D42 -0.05386 -0.09630 0.000001000.00000 RFO step: Lambda0=5.827199636D-03 Lambda=-3.66088320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00635866 RMS(Int)= 0.00003759 Iteration 2 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 ClnCor: largest displacement from symmetrization is 2.88D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60917 0.00071 0.00000 0.00125 -0.00031 2.60885 R2 2.02940 -0.00029 0.00000 -0.00015 -0.00015 2.02924 R3 2.04137 -0.00453 0.00000 -0.01203 0.00036 2.04173 R4 2.60917 0.00071 0.00000 0.00104 -0.00031 2.60885 R5 2.03411 0.00014 0.00000 0.00014 0.00014 2.03424 R6 4.04460 0.00045 0.00000 0.00065 0.00227 4.04687 R7 2.02940 -0.00029 0.00000 -0.00015 -0.00015 2.02924 R8 2.04137 -0.00453 0.00000 -0.01203 0.00036 2.04173 R9 2.60917 0.00071 0.00000 0.00125 -0.00031 2.60885 R10 2.04137 -0.00453 0.00000 -0.01203 0.00036 2.04173 R11 2.02940 -0.00029 0.00000 -0.00015 -0.00015 2.02924 R12 2.60917 0.00071 0.00000 0.00104 -0.00031 2.60885 R13 2.03411 0.00014 0.00000 0.00014 0.00014 2.03424 R14 2.04137 -0.00453 0.00000 -0.01203 0.00036 2.04173 R15 2.02940 -0.00029 0.00000 -0.00015 -0.00015 2.02924 R16 4.04460 0.00045 0.00000 0.00065 0.00227 4.04687 A1 2.08850 -0.00001 0.00000 0.00042 0.00009 2.08860 A2 2.06669 0.00054 0.00000 0.00775 0.00031 2.06700 A3 2.01338 -0.00074 0.00000 -0.01111 -0.00024 2.01314 A4 2.12727 -0.00047 0.00000 -0.00493 -0.00033 2.12695 A5 2.04890 0.00024 0.00000 0.00257 -0.00005 2.04885 A6 2.04890 0.00024 0.00000 0.00226 -0.00005 2.04885 A7 1.80462 -0.00001 0.00000 -0.00066 -0.00055 1.80407 A8 2.08850 -0.00001 0.00000 0.00119 0.00009 2.08860 A9 2.06669 0.00054 0.00000 0.00708 0.00031 2.06700 A10 1.76042 0.00010 0.00000 0.00181 0.00027 1.76069 A11 1.59003 0.00033 0.00000 0.00398 -0.00002 1.59000 A12 2.01338 -0.00074 0.00000 -0.01102 -0.00024 2.01314 A13 1.80462 -0.00001 0.00000 -0.00004 -0.00055 1.80407 A14 1.59003 0.00033 0.00000 0.00302 -0.00002 1.59000 A15 1.76042 0.00010 0.00000 0.00252 0.00027 1.76069 A16 2.06669 0.00054 0.00000 0.00775 0.00031 2.06700 A17 2.08850 -0.00001 0.00000 0.00042 0.00009 2.08860 A18 2.01338 -0.00074 0.00000 -0.01111 -0.00024 2.01314 A19 2.12727 -0.00047 0.00000 -0.00493 -0.00033 2.12695 A20 2.04890 0.00024 0.00000 0.00257 -0.00005 2.04885 A21 2.04890 0.00024 0.00000 0.00226 -0.00005 2.04885 A22 2.06669 0.00054 0.00000 0.00708 0.00031 2.06700 A23 2.08850 -0.00001 0.00000 0.00119 0.00009 2.08860 A24 2.01338 -0.00074 0.00000 -0.01102 -0.00024 2.01314 A25 1.80462 -0.00001 0.00000 -0.00004 -0.00055 1.80407 A26 1.76042 0.00010 0.00000 0.00252 0.00027 1.76069 A27 1.59003 0.00033 0.00000 0.00302 -0.00002 1.59000 A28 1.80462 -0.00001 0.00000 -0.00066 -0.00055 1.80407 A29 1.59003 0.00033 0.00000 0.00398 -0.00002 1.59000 A30 1.76042 0.00010 0.00000 0.00181 0.00027 1.76069 D1 3.06539 0.00040 0.00000 0.00338 0.00133 3.06672 D2 0.29296 0.00034 0.00000 0.00316 0.00265 0.29561 D3 -0.59491 -0.00026 0.00000 -0.00599 0.00159 -0.59333 D4 2.91585 -0.00032 0.00000 -0.00621 0.00290 2.91875 D5 -1.12779 -0.00029 0.00000 -0.00692 -0.00134 -1.12913 D6 -3.06539 -0.00040 0.00000 -0.00927 -0.00133 -3.06672 D7 0.59491 0.00026 0.00000 -0.00031 -0.00159 0.59333 D8 1.64464 -0.00023 0.00000 -0.00664 -0.00265 1.64198 D9 -0.29296 -0.00034 0.00000 -0.00899 -0.00265 -0.29561 D10 -2.91585 0.00032 0.00000 -0.00003 -0.00290 -2.91875 D11 0.00000 0.00000 0.00000 0.00718 0.00000 0.00000 D12 2.08725 0.00065 0.00000 0.01609 0.00023 2.08748 D13 -2.16970 -0.00002 0.00000 0.00567 0.00001 -2.16969 D14 2.16970 0.00002 0.00000 0.00899 -0.00001 2.16969 D15 -2.02624 0.00067 0.00000 0.01790 0.00022 -2.02602 D16 0.00000 0.00000 0.00000 0.00748 0.00000 0.00000 D17 -2.08725 -0.00065 0.00000 -0.00121 -0.00023 -2.08748 D18 0.00000 0.00000 0.00000 0.00770 0.00000 0.00000 D19 2.02624 -0.00067 0.00000 -0.00272 -0.00022 2.02602 D20 1.12779 0.00029 0.00000 0.00007 0.00134 1.12913 D21 -1.64464 0.00023 0.00000 -0.00015 0.00265 -1.64198 D22 -0.59491 -0.00026 0.00000 -0.00599 0.00159 -0.59333 D23 2.91585 -0.00032 0.00000 -0.00621 0.00290 2.91875 D24 3.06539 0.00040 0.00000 0.00338 0.00133 3.06672 D25 0.29296 0.00034 0.00000 0.00316 0.00265 0.29561 D26 0.59491 0.00026 0.00000 -0.00031 -0.00159 0.59333 D27 -3.06539 -0.00040 0.00000 -0.00927 -0.00133 -3.06672 D28 -2.91585 0.00032 0.00000 -0.00003 -0.00290 -2.91875 D29 -0.29296 -0.00034 0.00000 -0.00899 -0.00265 -0.29561 D30 1.12779 0.00029 0.00000 0.00007 0.00134 1.12913 D31 -1.64464 0.00023 0.00000 -0.00015 0.00265 -1.64198 D32 0.00000 0.00000 0.00000 0.00718 0.00000 0.00000 D33 -2.08725 -0.00065 0.00000 -0.00121 -0.00023 -2.08748 D34 2.16970 0.00002 0.00000 0.00899 -0.00001 2.16969 D35 -2.16970 -0.00002 0.00000 0.00567 0.00001 -2.16969 D36 2.02624 -0.00067 0.00000 -0.00272 -0.00022 2.02602 D37 0.00000 0.00000 0.00000 0.00748 0.00000 0.00000 D38 2.08725 0.00065 0.00000 0.01609 0.00023 2.08748 D39 0.00000 0.00000 0.00000 0.00770 0.00000 0.00000 D40 -2.02624 0.00067 0.00000 0.01790 0.00022 -2.02602 D41 -1.12779 -0.00029 0.00000 -0.00692 -0.00134 -1.12913 D42 1.64464 -0.00023 0.00000 -0.00664 -0.00265 1.64198 Item Value Threshold Converged? Maximum Force 0.004528 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.007600 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-5.957297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888419 2.217109 -1.461637 2 6 0 -0.607366 0.907844 -1.797406 3 6 0 -0.674338 -0.112814 -0.870217 4 6 0 0.872703 0.383473 0.524930 5 6 0 1.400756 1.552045 0.013552 6 6 0 0.658621 2.713396 -0.066489 7 1 0 -0.758612 2.992901 -2.192668 8 1 0 -0.010113 0.739442 -2.677024 9 1 0 2.258969 1.467358 -0.630728 10 1 0 -0.071679 2.911339 0.704758 11 1 0 1.081278 3.583134 -0.533424 12 1 0 -1.648698 2.405434 -0.717425 13 1 0 -0.381908 -1.106897 -1.151989 14 1 0 -1.422751 -0.053626 -0.093225 15 1 0 0.154268 0.452278 1.328957 16 1 0 1.457983 -0.516664 0.507255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380546 0.000000 3 C 2.413328 1.380546 0.000000 4 C 3.226488 2.803358 2.141511 0.000000 5 C 2.803358 2.779769 2.803358 1.380546 0.000000 6 C 2.141511 2.803358 3.226488 2.413328 1.380546 7 H 1.073830 2.127574 3.376603 4.105563 3.406809 8 H 2.105253 1.076475 2.105253 3.340448 3.144849 9 H 3.340448 3.144849 3.340448 2.105253 1.076475 10 H 2.417081 3.249888 3.462548 2.704496 2.119790 11 H 2.570469 3.406809 4.105563 3.376603 2.127574 12 H 1.080436 2.119790 2.704496 3.462548 3.249888 13 H 3.376603 2.127574 1.073830 2.570469 3.406809 14 H 2.704496 2.119790 1.080436 2.417081 3.249888 15 H 3.462548 3.249888 2.417081 1.080436 2.119790 16 H 4.105563 3.406809 2.570469 1.073830 2.127574 6 7 8 9 10 6 C 0.000000 7 H 2.570469 0.000000 8 H 3.340448 2.423413 0.000000 9 H 2.105253 3.724612 3.141007 0.000000 10 H 1.080436 2.978860 4.019623 3.049676 0.000000 11 H 1.073830 2.546893 3.724612 2.423413 1.820361 12 H 2.417081 1.820361 3.049676 4.019623 2.183010 13 H 4.105563 4.246559 2.423413 3.724612 4.437338 14 H 3.462548 3.758999 3.049676 4.019623 3.354577 15 H 2.704496 4.437338 4.019623 3.049676 2.547088 16 H 3.376603 4.951760 3.724612 2.423413 3.758999 11 12 13 14 15 11 H 0.000000 12 H 2.978860 0.000000 13 H 4.951760 3.758999 0.000000 14 H 4.437338 2.547088 1.820361 0.000000 15 H 3.758999 3.354577 2.978860 2.183010 0.000000 16 H 4.246559 4.437338 2.546893 2.978860 1.820361 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 1.206664 1.070756 0.177270 2 6 0 0.000000 1.389885 -0.412667 3 6 0 -1.206664 1.070756 0.177270 4 6 0 -1.206664 -1.070756 0.177270 5 6 0 0.000000 -1.389885 -0.412667 6 6 0 1.206664 -1.070756 0.177270 7 1 0 2.123280 1.273446 -0.344116 8 1 0 0.000000 1.570503 -1.473882 9 1 0 0.000000 -1.570503 -1.473882 10 1 0 1.273544 -1.091505 1.255435 11 1 0 2.123280 -1.273446 -0.344116 12 1 0 1.273544 1.091505 1.255435 13 1 0 -2.123280 1.273446 -0.344116 14 1 0 -1.273544 1.091505 1.255435 15 1 0 -1.273544 -1.091505 1.255435 16 1 0 -2.123280 -1.273446 -0.344116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365319 3.7572749 2.3803826 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 228.8035616378 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) (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) = -231.602618401 A.U. after 8 cycles Convg = 0.3261D-08 -V/T = 2.0018 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 -0.002781189 -0.000005292 0.004147853 2 6 0.000877655 -0.000377792 -0.001806018 3 6 -0.002918666 0.001490917 0.003768060 4 6 -0.003918274 0.001170245 0.002866597 5 6 0.001788045 -0.000085741 -0.000985014 6 6 -0.003780797 -0.000325964 0.003246390 7 1 -0.000880131 0.000177895 0.000361118 8 1 0.000121227 0.000004953 -0.000024371 9 1 0.000015979 -0.000028811 -0.000119286 10 1 0.003463017 0.000514249 -0.003389272 11 1 -0.000360974 0.000344439 0.000829303 12 1 0.002866535 0.000322899 -0.003927189 13 1 -0.000851509 -0.000133603 0.000440188 14 1 0.003047476 -0.001646343 -0.003427324 15 1 0.003643958 -0.001454993 -0.002889406 16 1 -0.000332353 0.000032941 0.000908372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147853 RMS 0.002075964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004665911 RMS 0.001065320 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 8 9 10 11 12 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 --- 0.00583 0.01401 0.01687 0.01979 0.02034 Eigenvalues --- 0.04009 0.04062 0.04961 0.05255 0.05377 Eigenvalues --- 0.06293 0.06411 0.06475 0.06602 0.06726 Eigenvalues --- 0.07867 0.08009 0.08187 0.08286 0.08695 Eigenvalues --- 0.09807 0.10241 0.10668 0.14968 0.14991 Eigenvalues --- 0.15896 0.19277 0.24201 0.34415 0.34434 Eigenvalues --- 0.34434 0.34434 0.34442 0.34442 0.34442 Eigenvalues --- 0.34598 0.35974 0.37116 0.38590 0.40622 Eigenvalues --- 0.42215 0.495911000.000001000.000001000.00000 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 0.21829 0.21829 0.21521 0.21521 0.21521 D15 D37 D16 D33 D17 1 0.21521 0.21212 0.21212 0.21095 0.21095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00299 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01401 3 R3 0.00301 0.00000 0.00001 0.01687 4 R4 -0.05311 -0.00299 0.00000 0.01979 5 R5 0.00000 0.00000 -0.00024 0.02034 6 R6 0.58310 0.00000 0.00000 0.04009 7 R7 -0.00410 0.00000 0.00000 0.04062 8 R8 -0.00301 0.00000 0.00084 0.04961 9 R9 -0.05311 0.00299 0.00000 0.05255 10 R10 -0.00301 0.00000 0.00000 0.05377 11 R11 -0.00410 0.00000 0.00000 0.06293 12 R12 0.05311 -0.00299 0.00000 0.06411 13 R13 0.00000 0.00000 -0.00236 0.06475 14 R14 0.00301 0.00000 0.00000 0.06602 15 R15 0.00410 0.00000 0.00000 0.06726 16 R16 -0.58310 0.00000 0.00000 0.07867 17 A1 -0.04414 -0.01088 0.00103 0.08009 18 A2 -0.01378 0.00943 0.00000 0.08187 19 A3 -0.02064 -0.00120 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08695 21 A5 -0.00684 0.00439 0.00000 0.09807 22 A6 0.00684 -0.00439 -0.00006 0.10241 23 A7 -0.11003 -0.00879 0.00077 0.10668 24 A8 0.04414 0.01088 0.00000 0.14968 25 A9 0.01378 -0.00943 0.00000 0.14991 26 A10 -0.04306 -0.01014 0.00000 0.15896 27 A11 -0.00066 0.01354 0.00000 0.19277 28 A12 0.02064 0.00120 -0.00229 0.24201 29 A13 -0.11003 0.00879 0.00169 0.34415 30 A14 -0.00066 -0.01354 0.00000 0.34434 31 A15 -0.04306 0.01014 0.00000 0.34434 32 A16 0.01378 0.00943 0.00000 0.34434 33 A17 0.04414 -0.01088 0.00000 0.34442 34 A18 0.02064 -0.00120 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00684 0.00439 0.00000 0.34598 37 A21 -0.00684 -0.00439 0.00389 0.35974 38 A22 -0.01378 -0.00943 -0.00767 0.37116 39 A23 -0.04414 0.01088 0.00000 0.38590 40 A24 -0.02064 0.00120 0.00000 0.40622 41 A25 0.11003 0.00879 0.00000 0.42215 42 A26 0.04306 0.01014 0.00314 0.49591 43 A27 0.00066 -0.01354 0.000001000.00000 44 A28 0.11003 -0.00879 0.000001000.00000 45 A29 0.00066 0.01354 0.000001000.00000 46 A30 0.04306 -0.01014 0.000001000.00000 47 D1 0.16517 -0.08352 0.000001000.00000 48 D2 0.16380 -0.08264 0.000001000.00000 49 D3 -0.00530 -0.08934 0.000001000.00000 50 D4 -0.00667 -0.08846 0.000001000.00000 51 D5 0.05529 -0.09716 0.000001000.00000 52 D6 0.16517 -0.08352 0.000001000.00000 53 D7 -0.00530 -0.08934 0.000001000.00000 54 D8 0.05391 -0.09628 0.000001000.00000 55 D9 0.16380 -0.08264 0.000001000.00000 56 D10 -0.00667 -0.08846 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00315 0.21095 0.000001000.00000 59 D13 0.01289 0.20787 0.000001000.00000 60 D14 -0.01289 0.20787 0.000001000.00000 61 D15 -0.01603 0.21521 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 0.00315 0.21095 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01603 0.21521 0.000001000.00000 66 D20 -0.05529 -0.09716 0.000001000.00000 67 D21 -0.05391 -0.09628 0.000001000.00000 68 D22 0.00530 -0.08934 0.000001000.00000 69 D23 0.00667 -0.08846 0.000001000.00000 70 D24 -0.16517 -0.08352 0.000001000.00000 71 D25 -0.16380 -0.08264 0.000001000.00000 72 D26 0.00530 -0.08934 0.000001000.00000 73 D27 -0.16517 -0.08352 0.000001000.00000 74 D28 0.00667 -0.08846 0.000001000.00000 75 D29 -0.16380 -0.08264 0.000001000.00000 76 D30 0.05529 -0.09716 0.000001000.00000 77 D31 0.05391 -0.09628 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00315 0.21095 0.000001000.00000 80 D34 0.01289 0.20787 0.000001000.00000 81 D35 -0.01289 0.20787 0.000001000.00000 82 D36 -0.01603 0.21521 0.000001000.00000 83 D37 0.00000 0.21212 0.000001000.00000 84 D38 0.00315 0.21095 0.000001000.00000 85 D39 0.00000 0.21829 0.000001000.00000 86 D40 0.01603 0.21521 0.000001000.00000 87 D41 -0.05529 -0.09716 0.000001000.00000 88 D42 -0.05391 -0.09628 0.000001000.00000 RFO step: Lambda0=5.826495904D-03 Lambda=-3.71064297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597108 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 2.54D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60885 0.00086 0.00000 0.00156 0.00018 2.60904 R2 2.02924 -0.00022 0.00000 0.00010 0.00010 2.02934 R3 2.04173 -0.00467 0.00000 -0.01238 -0.00145 2.04028 R4 2.60885 0.00086 0.00000 0.00138 0.00018 2.60904 R5 2.03424 0.00009 0.00000 -0.00014 -0.00014 2.03410 R6 4.04687 0.00036 0.00000 -0.00063 0.00080 4.04767 R7 2.02924 -0.00022 0.00000 0.00010 0.00010 2.02934 R8 2.04173 -0.00467 0.00000 -0.01238 -0.00145 2.04028 R9 2.60885 0.00086 0.00000 0.00156 0.00018 2.60904 R10 2.04173 -0.00467 0.00000 -0.01238 -0.00145 2.04028 R11 2.02924 -0.00022 0.00000 0.00010 0.00010 2.02934 R12 2.60885 0.00086 0.00000 0.00138 0.00018 2.60904 R13 2.03424 0.00009 0.00000 -0.00014 -0.00014 2.03410 R14 2.04173 -0.00467 0.00000 -0.01238 -0.00145 2.04028 R15 2.02924 -0.00022 0.00000 0.00010 0.00010 2.02934 R16 4.04687 0.00036 0.00000 -0.00063 0.00080 4.04767 A1 2.08860 0.00001 0.00000 0.00039 0.00009 2.08869 A2 2.06700 0.00051 0.00000 0.00748 0.00091 2.06791 A3 2.01314 -0.00073 0.00000 -0.01112 -0.00152 2.01161 A4 2.12695 -0.00038 0.00000 -0.00430 -0.00024 2.12671 A5 2.04885 0.00019 0.00000 0.00223 -0.00008 2.04877 A6 2.04885 0.00019 0.00000 0.00196 -0.00008 2.04877 A7 1.80407 -0.00003 0.00000 -0.00045 -0.00035 1.80371 A8 2.08860 0.00001 0.00000 0.00106 0.00009 2.08869 A9 2.06700 0.00051 0.00000 0.00689 0.00091 2.06791 A10 1.76069 0.00008 0.00000 0.00224 0.00088 1.76157 A11 1.59000 0.00033 0.00000 0.00400 0.00047 1.59047 A12 2.01314 -0.00073 0.00000 -0.01104 -0.00152 2.01161 A13 1.80407 -0.00003 0.00000 0.00010 -0.00035 1.80371 A14 1.59000 0.00033 0.00000 0.00316 0.00047 1.59047 A15 1.76069 0.00008 0.00000 0.00287 0.00088 1.76157 A16 2.06700 0.00051 0.00000 0.00748 0.00091 2.06791 A17 2.08860 0.00001 0.00000 0.00039 0.00009 2.08869 A18 2.01314 -0.00073 0.00000 -0.01112 -0.00152 2.01161 A19 2.12695 -0.00038 0.00000 -0.00430 -0.00024 2.12671 A20 2.04885 0.00019 0.00000 0.00223 -0.00008 2.04877 A21 2.04885 0.00019 0.00000 0.00196 -0.00008 2.04877 A22 2.06700 0.00051 0.00000 0.00689 0.00091 2.06791 A23 2.08860 0.00001 0.00000 0.00106 0.00009 2.08869 A24 2.01314 -0.00073 0.00000 -0.01104 -0.00152 2.01161 A25 1.80407 -0.00003 0.00000 0.00010 -0.00035 1.80371 A26 1.76069 0.00008 0.00000 0.00287 0.00088 1.76157 A27 1.59000 0.00033 0.00000 0.00316 0.00047 1.59047 A28 1.80407 -0.00003 0.00000 -0.00045 -0.00035 1.80371 A29 1.59000 0.00033 0.00000 0.00400 0.00047 1.59047 A30 1.76069 0.00008 0.00000 0.00224 0.00088 1.76157 D1 3.06672 0.00036 0.00000 0.00357 0.00177 3.06849 D2 0.29561 0.00028 0.00000 0.00342 0.00297 0.29857 D3 -0.59333 -0.00027 0.00000 -0.00646 0.00023 -0.59309 D4 2.91875 -0.00035 0.00000 -0.00661 0.00143 2.92018 D5 -1.12913 -0.00027 0.00000 -0.00579 -0.00087 -1.13000 D6 -3.06672 -0.00036 0.00000 -0.00877 -0.00177 -3.06849 D7 0.59333 0.00027 0.00000 0.00090 -0.00023 0.59309 D8 1.64198 -0.00019 0.00000 -0.00559 -0.00207 1.63991 D9 -0.29561 -0.00028 0.00000 -0.00857 -0.00297 -0.29857 D10 -2.91875 0.00035 0.00000 0.00111 -0.00143 -2.92018 D11 0.00000 0.00000 0.00000 0.00634 0.00000 0.00000 D12 2.08748 0.00062 0.00000 0.01502 0.00103 2.08850 D13 -2.16969 -0.00004 0.00000 0.00467 -0.00033 -2.17002 D14 2.16969 0.00004 0.00000 0.00827 0.00033 2.17002 D15 -2.02602 0.00066 0.00000 0.01695 0.00136 -2.02466 D16 0.00000 0.00000 0.00000 0.00660 0.00000 0.00000 D17 -2.08748 -0.00062 0.00000 -0.00190 -0.00103 -2.08850 D18 0.00000 0.00000 0.00000 0.00679 0.00000 0.00000 D19 2.02602 -0.00066 0.00000 -0.00356 -0.00136 2.02466 D20 1.12913 0.00027 0.00000 -0.00025 0.00087 1.13000 D21 -1.64198 0.00019 0.00000 -0.00040 0.00207 -1.63991 D22 -0.59333 -0.00027 0.00000 -0.00646 0.00023 -0.59309 D23 2.91875 -0.00035 0.00000 -0.00661 0.00143 2.92018 D24 3.06672 0.00036 0.00000 0.00357 0.00177 3.06849 D25 0.29561 0.00028 0.00000 0.00342 0.00297 0.29857 D26 0.59333 0.00027 0.00000 0.00090 -0.00023 0.59309 D27 -3.06672 -0.00036 0.00000 -0.00877 -0.00177 -3.06849 D28 -2.91875 0.00035 0.00000 0.00111 -0.00143 -2.92018 D29 -0.29561 -0.00028 0.00000 -0.00857 -0.00297 -0.29857 D30 1.12913 0.00027 0.00000 -0.00025 0.00087 1.13000 D31 -1.64198 0.00019 0.00000 -0.00040 0.00207 -1.63991 D32 0.00000 0.00000 0.00000 0.00634 0.00000 0.00000 D33 -2.08748 -0.00062 0.00000 -0.00190 -0.00103 -2.08850 D34 2.16969 0.00004 0.00000 0.00827 0.00033 2.17002 D35 -2.16969 -0.00004 0.00000 0.00467 -0.00033 -2.17002 D36 2.02602 -0.00066 0.00000 -0.00356 -0.00136 2.02466 D37 0.00000 0.00000 0.00000 0.00660 0.00000 0.00000 D38 2.08748 0.00062 0.00000 0.01502 0.00103 2.08850 D39 0.00000 0.00000 0.00000 0.00679 0.00000 0.00000 D40 -2.02602 0.00066 0.00000 0.01695 0.00136 -2.02466 D41 -1.12913 -0.00027 0.00000 -0.00579 -0.00087 -1.13000 D42 1.64198 -0.00019 0.00000 -0.00559 -0.00207 1.63991 Item Value Threshold Converged? Maximum Force 0.004666 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.005939 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-4.396119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887640 2.216903 -1.462752 2 6 0 -0.605943 0.907683 -1.798556 3 6 0 -0.673557 -0.113030 -0.871330 4 6 0 0.873789 0.383355 0.524093 5 6 0 1.401831 1.551772 0.012088 6 6 0 0.659707 2.713288 -0.067330 7 1 0 -0.758976 2.992768 -2.193986 8 1 0 -0.006970 0.739737 -2.676999 9 1 0 2.258710 1.466562 -0.633771 10 1 0 -0.069740 2.911946 0.703468 11 1 0 1.082580 3.583535 -0.533240 12 1 0 -1.647773 2.405717 -0.719628 13 1 0 -0.382232 -1.107467 -1.153197 14 1 0 -1.421696 -0.054755 -0.095070 15 1 0 0.156337 0.451475 1.328026 16 1 0 1.459324 -0.516700 0.507550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380643 0.000000 3 C 2.413338 1.380643 0.000000 4 C 3.226776 2.803431 2.141934 0.000000 5 C 2.803431 2.779287 2.803431 1.380643 0.000000 6 C 2.141934 2.803431 3.226776 2.413338 1.380643 7 H 1.073883 2.127760 3.376788 4.106448 3.407685 8 H 2.105230 1.076400 2.105230 3.339122 3.142500 9 H 3.339122 3.142500 3.339122 2.105230 1.076400 10 H 2.417551 3.250340 3.463389 2.704847 2.119812 11 H 2.571661 3.407685 4.106448 3.376788 2.127760 12 H 1.079670 2.119812 2.704847 3.463389 3.250340 13 H 3.376788 2.127760 1.073883 2.571661 3.407685 14 H 2.704847 2.119812 1.079670 2.417551 3.250340 15 H 3.463389 3.250340 2.417551 1.079670 2.119812 16 H 4.106448 3.407685 2.571661 1.073883 2.127760 6 7 8 9 10 6 C 0.000000 7 H 2.571661 0.000000 8 H 3.339122 2.423832 0.000000 9 H 2.105230 3.724245 3.136297 0.000000 10 H 1.079670 2.979399 4.018705 3.049430 0.000000 11 H 1.073883 2.549198 3.724245 2.423832 1.818879 12 H 2.417551 1.818879 3.049430 4.018705 2.184413 13 H 4.106448 4.247011 2.423832 3.724245 4.438529 14 H 3.463389 3.759260 3.049430 4.018705 3.356600 15 H 2.704847 4.438529 4.018705 3.049430 2.548549 16 H 3.376788 4.953334 3.724245 2.423832 3.759260 11 12 13 14 15 11 H 0.000000 12 H 2.979399 0.000000 13 H 4.953334 3.759260 0.000000 14 H 4.438529 2.548549 1.818879 0.000000 15 H 3.759260 3.356600 2.979399 2.184413 0.000000 16 H 4.247011 4.438529 2.549198 2.979399 1.818879 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 1.206669 1.070967 0.177438 2 6 0 0.000000 1.389644 -0.412960 3 6 0 -1.206669 1.070967 0.177438 4 6 0 -1.206669 -1.070967 0.177438 5 6 0 0.000000 -1.389644 -0.412960 6 6 0 1.206669 -1.070967 0.177438 7 1 0 2.123506 1.274599 -0.343300 8 1 0 0.000000 1.568149 -1.474456 9 1 0 0.000000 -1.568149 -1.474456 10 1 0 1.274275 -1.092206 1.254780 11 1 0 2.123506 -1.274599 -0.343300 12 1 0 1.274275 1.092206 1.254780 13 1 0 -2.123506 1.274599 -0.343300 14 1 0 -1.274275 1.092206 1.254780 15 1 0 -1.274275 -1.092206 1.254780 16 1 0 -2.123506 -1.274599 -0.343300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359157 3.7569404 2.3801504 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 228.7988119072 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) (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) = -231.602662429 A.U. after 8 cycles Convg = 0.2658D-08 -V/T = 2.0018 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 -0.002442871 0.000010051 0.003662372 2 6 0.000798381 -0.000313934 -0.001525755 3 6 -0.002561937 0.001305883 0.003333442 4 6 -0.003462832 0.001016878 0.002520999 5 6 0.001506329 -0.000086826 -0.000887315 6 6 -0.003343767 -0.000278954 0.002849929 7 1 -0.000714567 0.000135021 0.000355319 8 1 0.000047506 -0.000025695 -0.000118423 9 1 0.000117993 -0.000003083 -0.000054857 10 1 0.003057299 0.000451224 -0.002958123 11 1 -0.000348402 0.000252486 0.000685533 12 1 0.002499560 0.000272302 -0.003461101 13 1 -0.000695642 -0.000070940 0.000407599 14 1 0.002657345 -0.001444930 -0.003025205 15 1 0.003215084 -0.001266008 -0.002522227 16 1 -0.000329477 0.000046525 0.000737813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662372 RMS 0.001822941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004094411 RMS 0.000933784 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 8 9 10 11 12 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 --- 0.00583 0.01402 0.01649 0.01857 0.01980 Eigenvalues --- 0.04008 0.04061 0.05010 0.05255 0.05376 Eigenvalues --- 0.06266 0.06291 0.06414 0.06599 0.06728 Eigenvalues --- 0.07863 0.08045 0.08183 0.08284 0.08694 Eigenvalues --- 0.09727 0.09807 0.10501 0.14962 0.14985 Eigenvalues --- 0.15891 0.19272 0.24116 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34451 Eigenvalues --- 0.34598 0.35902 0.37162 0.38588 0.40620 Eigenvalues --- 0.42216 0.499451000.000001000.000001000.00000 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 0.21829 0.21829 0.21520 0.21520 0.21520 D15 D37 D16 D33 D17 1 0.21520 0.21211 0.21211 0.21095 0.21095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00299 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01402 3 R3 0.00301 0.00000 -0.00001 0.01649 4 R4 -0.05311 -0.00299 -0.00035 0.01857 5 R5 0.00000 0.00000 0.00000 0.01980 6 R6 0.58308 0.00000 0.00000 0.04008 7 R7 -0.00410 0.00000 0.00000 0.04061 8 R8 -0.00301 0.00000 0.00055 0.05010 9 R9 -0.05311 0.00299 0.00000 0.05255 10 R10 -0.00301 0.00000 0.00000 0.05376 11 R11 -0.00410 0.00000 0.00203 0.06266 12 R12 0.05311 -0.00299 0.00000 0.06291 13 R13 0.00000 0.00000 0.00000 0.06414 14 R14 0.00301 0.00000 0.00000 0.06599 15 R15 0.00410 0.00000 0.00000 0.06728 16 R16 -0.58308 0.00000 0.00000 0.07863 17 A1 -0.04421 -0.01088 0.00093 0.08045 18 A2 -0.01383 0.00943 0.00000 0.08183 19 A3 -0.02066 -0.00120 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.00684 0.00440 -0.00014 0.09727 22 A6 0.00684 -0.00440 0.00000 0.09807 23 A7 -0.11001 -0.00879 0.00039 0.10501 24 A8 0.04421 0.01088 0.00000 0.14962 25 A9 0.01383 -0.00943 0.00000 0.14985 26 A10 -0.04304 -0.01014 0.00000 0.15891 27 A11 -0.00060 0.01354 0.00000 0.19272 28 A12 0.02066 0.00120 -0.00209 0.24116 29 A13 -0.11001 0.00879 0.00000 0.34434 30 A14 -0.00060 -0.01354 0.00000 0.34434 31 A15 -0.04304 0.01014 0.00000 0.34434 32 A16 0.01383 0.00943 0.00000 0.34442 33 A17 0.04421 -0.01088 0.00000 0.34442 34 A18 0.02066 -0.00120 0.00000 0.34442 35 A19 0.00000 0.00000 0.00118 0.34451 36 A20 0.00684 0.00440 0.00000 0.34598 37 A21 -0.00684 -0.00440 0.00315 0.35902 38 A22 -0.01383 -0.00943 -0.00691 0.37162 39 A23 -0.04421 0.01088 0.00000 0.38588 40 A24 -0.02066 0.00120 0.00000 0.40620 41 A25 0.11001 0.00879 0.00000 0.42216 42 A26 0.04304 0.01014 0.00278 0.49945 43 A27 0.00060 -0.01354 0.000001000.00000 44 A28 0.11001 -0.00879 0.000001000.00000 45 A29 0.00060 0.01354 0.000001000.00000 46 A30 0.04304 -0.01014 0.000001000.00000 47 D1 0.16517 -0.08354 0.000001000.00000 48 D2 0.16379 -0.08265 0.000001000.00000 49 D3 -0.00531 -0.08935 0.000001000.00000 50 D4 -0.00669 -0.08847 0.000001000.00000 51 D5 0.05532 -0.09718 0.000001000.00000 52 D6 0.16517 -0.08354 0.000001000.00000 53 D7 -0.00531 -0.08935 0.000001000.00000 54 D8 0.05394 -0.09629 0.000001000.00000 55 D9 0.16379 -0.08265 0.000001000.00000 56 D10 -0.00669 -0.08847 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00314 0.21095 0.000001000.00000 59 D13 0.01291 0.20786 0.000001000.00000 60 D14 -0.01291 0.20786 0.000001000.00000 61 D15 -0.01605 0.21520 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00314 0.21095 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01605 0.21520 0.000001000.00000 66 D20 -0.05532 -0.09718 0.000001000.00000 67 D21 -0.05394 -0.09629 0.000001000.00000 68 D22 0.00531 -0.08935 0.000001000.00000 69 D23 0.00669 -0.08847 0.000001000.00000 70 D24 -0.16517 -0.08354 0.000001000.00000 71 D25 -0.16379 -0.08265 0.000001000.00000 72 D26 0.00531 -0.08935 0.000001000.00000 73 D27 -0.16517 -0.08354 0.000001000.00000 74 D28 0.00669 -0.08847 0.000001000.00000 75 D29 -0.16379 -0.08265 0.000001000.00000 76 D30 0.05532 -0.09718 0.000001000.00000 77 D31 0.05394 -0.09629 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00314 0.21095 0.000001000.00000 80 D34 0.01291 0.20786 0.000001000.00000 81 D35 -0.01291 0.20786 0.000001000.00000 82 D36 -0.01605 0.21520 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00314 0.21095 0.000001000.00000 85 D39 0.00000 0.21829 0.000001000.00000 86 D40 0.01605 0.21520 0.000001000.00000 87 D41 -0.05532 -0.09718 0.000001000.00000 88 D42 -0.05394 -0.09629 0.000001000.00000 RFO step: Lambda0=5.827656805D-03 Lambda=-2.84083593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438710 RMS(Int)= 0.00002557 Iteration 2 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 ClnCor: largest displacement from symmetrization is 1.38D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60904 0.00073 0.00000 0.00150 0.00075 2.60979 R2 2.02934 -0.00023 0.00000 0.00000 0.00000 2.02935 R3 2.04028 -0.00409 0.00000 -0.01071 -0.00476 2.03552 R4 2.60904 0.00073 0.00000 0.00140 0.00075 2.60979 R5 2.03410 0.00013 0.00000 -0.00001 -0.00002 2.03409 R6 4.04767 0.00029 0.00000 -0.00334 -0.00256 4.04511 R7 2.02934 -0.00023 0.00000 0.00000 0.00000 2.02935 R8 2.04028 -0.00409 0.00000 -0.01071 -0.00476 2.03552 R9 2.60904 0.00073 0.00000 0.00150 0.00075 2.60979 R10 2.04028 -0.00409 0.00000 -0.01071 -0.00476 2.03552 R11 2.02934 -0.00023 0.00000 0.00000 0.00000 2.02935 R12 2.60904 0.00073 0.00000 0.00140 0.00075 2.60979 R13 2.03410 0.00013 0.00000 -0.00001 -0.00002 2.03409 R14 2.04028 -0.00409 0.00000 -0.01071 -0.00476 2.03552 R15 2.02934 -0.00023 0.00000 0.00000 0.00000 2.02935 R16 4.04767 0.00029 0.00000 -0.00334 -0.00256 4.04511 A1 2.08869 0.00001 0.00000 -0.00032 -0.00049 2.08820 A2 2.06791 0.00045 0.00000 0.00635 0.00277 2.07068 A3 2.01161 -0.00063 0.00000 -0.00983 -0.00459 2.00702 A4 2.12671 -0.00038 0.00000 -0.00372 -0.00150 2.12520 A5 2.04877 0.00020 0.00000 0.00189 0.00063 2.04940 A6 2.04877 0.00020 0.00000 0.00174 0.00063 2.04940 A7 1.80371 -0.00001 0.00000 0.00054 0.00059 1.80431 A8 2.08869 0.00001 0.00000 0.00005 -0.00049 2.08820 A9 2.06791 0.00045 0.00000 0.00603 0.00277 2.07068 A10 1.76157 0.00004 0.00000 0.00242 0.00167 1.76325 A11 1.59047 0.00029 0.00000 0.00416 0.00222 1.59269 A12 2.01161 -0.00063 0.00000 -0.00979 -0.00459 2.00702 A13 1.80371 -0.00001 0.00000 0.00084 0.00059 1.80431 A14 1.59047 0.00029 0.00000 0.00370 0.00222 1.59269 A15 1.76157 0.00004 0.00000 0.00276 0.00167 1.76325 A16 2.06791 0.00045 0.00000 0.00635 0.00277 2.07068 A17 2.08869 0.00001 0.00000 -0.00032 -0.00049 2.08820 A18 2.01161 -0.00063 0.00000 -0.00983 -0.00459 2.00702 A19 2.12671 -0.00038 0.00000 -0.00372 -0.00150 2.12520 A20 2.04877 0.00020 0.00000 0.00189 0.00063 2.04940 A21 2.04877 0.00020 0.00000 0.00174 0.00063 2.04940 A22 2.06791 0.00045 0.00000 0.00603 0.00277 2.07068 A23 2.08869 0.00001 0.00000 0.00005 -0.00049 2.08820 A24 2.01161 -0.00063 0.00000 -0.00979 -0.00459 2.00702 A25 1.80371 -0.00001 0.00000 0.00084 0.00059 1.80431 A26 1.76157 0.00004 0.00000 0.00276 0.00167 1.76325 A27 1.59047 0.00029 0.00000 0.00370 0.00222 1.59269 A28 1.80371 -0.00001 0.00000 0.00054 0.00059 1.80431 A29 1.59047 0.00029 0.00000 0.00416 0.00222 1.59269 A30 1.76157 0.00004 0.00000 0.00242 0.00167 1.76325 D1 3.06849 0.00028 0.00000 0.00284 0.00186 3.07035 D2 0.29857 0.00020 0.00000 0.00272 0.00247 0.30105 D3 -0.59309 -0.00026 0.00000 -0.00795 -0.00428 -0.59738 D4 2.92018 -0.00034 0.00000 -0.00808 -0.00367 2.91651 D5 -1.13000 -0.00023 0.00000 -0.00227 0.00041 -1.12960 D6 -3.06849 -0.00028 0.00000 -0.00568 -0.00186 -3.07035 D7 0.59309 0.00026 0.00000 0.00492 0.00428 0.59738 D8 1.63991 -0.00015 0.00000 -0.00212 -0.00020 1.63971 D9 -0.29857 -0.00020 0.00000 -0.00553 -0.00247 -0.30105 D10 -2.92018 0.00034 0.00000 0.00507 0.00367 -2.91651 D11 0.00000 0.00000 0.00000 0.00346 0.00000 0.00000 D12 2.08850 0.00055 0.00000 0.01125 0.00361 2.09211 D13 -2.17002 -0.00003 0.00000 0.00232 -0.00040 -2.17042 D14 2.17002 0.00003 0.00000 0.00473 0.00040 2.17042 D15 -2.02466 0.00057 0.00000 0.01252 0.00401 -2.02065 D16 0.00000 0.00000 0.00000 0.00360 0.00000 0.00000 D17 -2.08850 -0.00055 0.00000 -0.00409 -0.00361 -2.09211 D18 0.00000 0.00000 0.00000 0.00370 0.00000 0.00000 D19 2.02466 -0.00057 0.00000 -0.00522 -0.00401 2.02065 D20 1.13000 0.00023 0.00000 -0.00103 -0.00041 1.12960 D21 -1.63991 0.00015 0.00000 -0.00115 0.00020 -1.63971 D22 -0.59309 -0.00026 0.00000 -0.00795 -0.00428 -0.59738 D23 2.92018 -0.00034 0.00000 -0.00808 -0.00367 2.91651 D24 3.06849 0.00028 0.00000 0.00284 0.00186 3.07035 D25 0.29857 0.00020 0.00000 0.00272 0.00247 0.30105 D26 0.59309 0.00026 0.00000 0.00492 0.00428 0.59738 D27 -3.06849 -0.00028 0.00000 -0.00568 -0.00186 -3.07035 D28 -2.92018 0.00034 0.00000 0.00507 0.00367 -2.91651 D29 -0.29857 -0.00020 0.00000 -0.00553 -0.00247 -0.30105 D30 1.13000 0.00023 0.00000 -0.00103 -0.00041 1.12960 D31 -1.63991 0.00015 0.00000 -0.00115 0.00020 -1.63971 D32 0.00000 0.00000 0.00000 0.00346 0.00000 0.00000 D33 -2.08850 -0.00055 0.00000 -0.00409 -0.00361 -2.09211 D34 2.17002 0.00003 0.00000 0.00473 0.00040 2.17042 D35 -2.17002 -0.00003 0.00000 0.00232 -0.00040 -2.17042 D36 2.02466 -0.00057 0.00000 -0.00522 -0.00401 2.02065 D37 0.00000 0.00000 0.00000 0.00360 0.00000 0.00000 D38 2.08850 0.00055 0.00000 0.01125 0.00361 2.09211 D39 0.00000 0.00000 0.00000 0.00370 0.00000 0.00000 D40 -2.02466 0.00057 0.00000 0.01252 0.00401 -2.02065 D41 -1.13000 -0.00023 0.00000 -0.00227 0.00041 -1.12960 D42 1.63991 -0.00015 0.00000 -0.00212 -0.00020 1.63971 Item Value Threshold Converged? Maximum Force 0.004094 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.007490 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-9.986773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886979 2.216879 -1.462438 2 6 0 -0.605408 0.907514 -1.799413 3 6 0 -0.672924 -0.112748 -0.871093 4 6 0 0.873444 0.383323 0.523448 5 6 0 1.402670 1.551701 0.011505 6 6 0 0.659389 2.712951 -0.067897 7 1 0 -0.760333 2.992662 -2.194114 8 1 0 -0.006611 0.739527 -2.677958 9 1 0 2.259667 1.466544 -0.634191 10 1 0 -0.066739 2.914820 0.701675 11 1 0 1.082795 3.583933 -0.531951 12 1 0 -1.647179 2.407818 -0.723592 13 1 0 -0.383580 -1.107669 -1.153300 14 1 0 -1.420579 -0.058344 -0.097589 15 1 0 0.159861 0.448657 1.327677 16 1 0 1.459548 -0.516398 0.508864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381040 0.000000 3 C 2.413021 1.381040 0.000000 4 C 3.225640 2.803116 2.140580 0.000000 5 C 2.803116 2.779707 2.803116 1.381040 0.000000 6 C 2.140580 2.803116 3.225640 2.413021 1.381040 7 H 1.073885 2.127823 3.376625 4.106461 3.408769 8 H 2.105969 1.076392 2.105969 3.339218 3.143073 9 H 3.339218 3.143073 3.339218 2.105969 1.076392 10 H 2.417291 3.251904 3.465144 2.706323 2.119809 11 H 2.571896 3.408769 4.106461 3.376625 2.127823 12 H 1.077151 2.119809 2.706323 3.465144 3.251904 13 H 3.376625 2.127823 1.073885 2.571896 3.408769 14 H 2.706323 2.119809 1.077151 2.417291 3.251904 15 H 3.465144 3.251904 2.417291 1.077151 2.119809 16 H 4.106461 3.408769 2.571896 1.073885 2.127823 6 7 8 9 10 6 C 0.000000 7 H 2.571896 0.000000 8 H 3.339218 2.424628 0.000000 9 H 2.105969 3.725963 3.137125 0.000000 10 H 1.077151 2.978712 4.019631 3.048640 0.000000 11 H 1.073885 2.551374 3.725963 2.424628 1.814104 12 H 2.417291 1.814104 3.048640 4.019631 2.187744 13 H 4.106461 4.247111 2.424628 3.725963 4.440916 14 H 3.465144 3.760317 3.048640 4.019631 3.363244 15 H 2.706323 4.440916 4.019631 3.048640 2.554444 16 H 3.376625 4.954540 3.725963 2.424628 3.760317 11 12 13 14 15 11 H 0.000000 12 H 2.978712 0.000000 13 H 4.954540 3.760317 0.000000 14 H 4.440916 2.554444 1.814104 0.000000 15 H 3.760317 3.363244 2.978712 2.187744 0.000000 16 H 4.247111 4.440916 2.551374 2.978712 1.814104 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 1.206511 1.070290 0.177821 2 6 0 0.000000 1.389854 -0.413350 3 6 0 -1.206511 1.070290 0.177821 4 6 0 -1.206511 -1.070290 0.177821 5 6 0 0.000000 -1.389854 -0.413350 6 6 0 1.206511 -1.070290 0.177821 7 1 0 2.123556 1.275687 -0.341861 8 1 0 0.000000 1.568562 -1.474803 9 1 0 0.000000 -1.568562 -1.474803 10 1 0 1.277222 -1.093872 1.252390 11 1 0 2.123556 -1.275687 -0.341861 12 1 0 1.277222 1.093872 1.252390 13 1 0 -2.123556 1.275687 -0.341861 14 1 0 -1.277222 1.093872 1.252390 15 1 0 -1.277222 -1.093872 1.252390 16 1 0 -2.123556 -1.275687 -0.341861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358712 3.7580252 2.3803101 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 228.8195520989 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) (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) = -231.602762095 A.U. after 8 cycles Convg = 0.4542D-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 -0.001365275 -0.000025897 0.001937112 2 6 0.000440399 -0.000166608 -0.000815775 3 6 -0.001432446 0.000705149 0.001751546 4 6 -0.001822114 0.000580144 0.001400137 5 6 0.000804380 -0.000049844 -0.000487531 6 6 -0.001754943 -0.000150901 0.001585703 7 1 -0.000370697 0.000107389 0.000198825 8 1 0.000045054 -0.000006966 -0.000043753 9 1 0.000041545 -0.000008092 -0.000046917 10 1 0.001633273 0.000245605 -0.001612344 11 1 -0.000206889 0.000159938 0.000346550 12 1 0.001363963 0.000159211 -0.001855212 13 1 -0.000355113 -0.000062213 0.000241876 14 1 0.001450429 -0.000781822 -0.001616343 15 1 0.001719738 -0.000695429 -0.001373476 16 1 -0.000191306 -0.000009664 0.000389601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937112 RMS 0.000982288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002206934 RMS 0.000503773 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 8 9 10 11 12 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 --- 0.00583 0.01400 0.01638 0.01676 0.01981 Eigenvalues --- 0.04005 0.04067 0.05259 0.05365 0.05533 Eigenvalues --- 0.06138 0.06283 0.06419 0.06599 0.06733 Eigenvalues --- 0.07855 0.07956 0.08182 0.08282 0.08689 Eigenvalues --- 0.09236 0.09818 0.10493 0.14956 0.14979 Eigenvalues --- 0.15902 0.19265 0.24153 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34442 Eigenvalues --- 0.34598 0.35942 0.37509 0.38583 0.40612 Eigenvalues --- 0.42214 0.502831000.000001000.000001000.00000 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 D36 1 0.21826 0.21826 0.21516 0.21516 0.21516 D19 D37 D16 D33 D17 1 0.21516 0.21206 0.21206 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00014 0.01638 4 R4 -0.05312 -0.00300 -0.00005 0.01676 5 R5 0.00000 0.00000 0.00000 0.01981 6 R6 0.58306 0.00000 0.00000 0.04005 7 R7 -0.00410 0.00000 0.00000 0.04067 8 R8 -0.00301 0.00000 0.00000 0.05259 9 R9 -0.05312 0.00300 0.00000 0.05365 10 R10 -0.00301 0.00000 0.00053 0.05533 11 R11 -0.00410 0.00000 0.00101 0.06138 12 R12 0.05312 -0.00300 0.00000 0.06283 13 R13 0.00000 0.00000 0.00000 0.06419 14 R14 0.00301 0.00000 0.00000 0.06599 15 R15 0.00410 0.00000 0.00000 0.06733 16 R16 -0.58306 0.00000 0.00000 0.07855 17 A1 -0.04446 -0.01086 -0.00044 0.07956 18 A2 -0.01416 0.00940 0.00000 0.08182 19 A3 -0.02080 -0.00119 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08689 21 A5 -0.00682 0.00442 -0.00011 0.09236 22 A6 0.00682 -0.00442 0.00000 0.09818 23 A7 -0.10998 -0.00878 0.00013 0.10493 24 A8 0.04446 0.01086 0.00000 0.14956 25 A9 0.01416 -0.00940 0.00000 0.14979 26 A10 -0.04304 -0.01012 0.00000 0.15902 27 A11 -0.00039 0.01355 0.00000 0.19265 28 A12 0.02080 0.00119 -0.00104 0.24153 29 A13 -0.10998 0.00878 0.00000 0.34434 30 A14 -0.00039 -0.01355 0.00000 0.34434 31 A15 -0.04304 0.01012 0.00000 0.34434 32 A16 0.01416 0.00940 0.00067 0.34442 33 A17 0.04446 -0.01086 0.00000 0.34442 34 A18 0.02080 -0.00119 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34442 36 A20 0.00682 0.00442 0.00000 0.34598 37 A21 -0.00682 -0.00442 0.00118 0.35942 38 A22 -0.01416 -0.00940 -0.00392 0.37509 39 A23 -0.04446 0.01086 0.00000 0.38583 40 A24 -0.02080 0.00119 0.00000 0.40612 41 A25 0.10998 0.00878 0.00000 0.42214 42 A26 0.04304 0.01012 0.00157 0.50283 43 A27 0.00039 -0.01355 0.000001000.00000 44 A28 0.10998 -0.00878 0.000001000.00000 45 A29 0.00039 0.01355 0.000001000.00000 46 A30 0.04304 -0.01012 0.000001000.00000 47 D1 0.16511 -0.08361 0.000001000.00000 48 D2 0.16373 -0.08271 0.000001000.00000 49 D3 -0.00537 -0.08940 0.000001000.00000 50 D4 -0.00675 -0.08850 0.000001000.00000 51 D5 0.05539 -0.09720 0.000001000.00000 52 D6 0.16511 -0.08361 0.000001000.00000 53 D7 -0.00537 -0.08940 0.000001000.00000 54 D8 0.05401 -0.09631 0.000001000.00000 55 D9 0.16373 -0.08271 0.000001000.00000 56 D10 -0.00675 -0.08850 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00318 0.21094 0.000001000.00000 59 D13 0.01296 0.20784 0.000001000.00000 60 D14 -0.01296 0.20784 0.000001000.00000 61 D15 -0.01614 0.21516 0.000001000.00000 62 D16 0.00000 0.21206 0.000001000.00000 63 D17 0.00318 0.21094 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01614 0.21516 0.000001000.00000 66 D20 -0.05539 -0.09720 0.000001000.00000 67 D21 -0.05401 -0.09631 0.000001000.00000 68 D22 0.00537 -0.08940 0.000001000.00000 69 D23 0.00675 -0.08850 0.000001000.00000 70 D24 -0.16511 -0.08361 0.000001000.00000 71 D25 -0.16373 -0.08271 0.000001000.00000 72 D26 0.00537 -0.08940 0.000001000.00000 73 D27 -0.16511 -0.08361 0.000001000.00000 74 D28 0.00675 -0.08850 0.000001000.00000 75 D29 -0.16373 -0.08271 0.000001000.00000 76 D30 0.05539 -0.09720 0.000001000.00000 77 D31 0.05401 -0.09631 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00318 0.21094 0.000001000.00000 80 D34 0.01296 0.20784 0.000001000.00000 81 D35 -0.01296 0.20784 0.000001000.00000 82 D36 -0.01614 0.21516 0.000001000.00000 83 D37 0.00000 0.21206 0.000001000.00000 84 D38 0.00318 0.21094 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01614 0.21516 0.000001000.00000 87 D41 -0.05539 -0.09720 0.000001000.00000 88 D42 -0.05401 -0.09631 0.000001000.00000 RFO step: Lambda0=5.829584968D-03 Lambda=-8.12808769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220809 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 ClnCor: largest displacement from symmetrization is 9.72D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.00041 0.00000 0.00083 0.00078 2.61056 R2 2.02935 -0.00010 0.00000 0.00012 0.00012 2.02947 R3 2.03552 -0.00221 0.00000 -0.00556 -0.00515 2.03037 R4 2.60979 0.00041 0.00000 0.00082 0.00078 2.61056 R5 2.03409 0.00006 0.00000 -0.00008 -0.00008 2.03401 R6 4.04511 0.00015 0.00000 -0.00112 -0.00107 4.04404 R7 2.02935 -0.00010 0.00000 0.00012 0.00012 2.02947 R8 2.03552 -0.00221 0.00000 -0.00556 -0.00515 2.03037 R9 2.60979 0.00041 0.00000 0.00083 0.00078 2.61056 R10 2.03552 -0.00221 0.00000 -0.00556 -0.00515 2.03037 R11 2.02935 -0.00010 0.00000 0.00012 0.00012 2.02947 R12 2.60979 0.00041 0.00000 0.00082 0.00078 2.61056 R13 2.03409 0.00006 0.00000 -0.00008 -0.00008 2.03401 R14 2.03552 -0.00221 0.00000 -0.00556 -0.00515 2.03037 R15 2.02935 -0.00010 0.00000 0.00012 0.00012 2.02947 R16 4.04511 0.00015 0.00000 -0.00112 -0.00107 4.04404 A1 2.08820 0.00002 0.00000 -0.00012 -0.00013 2.08807 A2 2.07068 0.00025 0.00000 0.00368 0.00342 2.07410 A3 2.00702 -0.00035 0.00000 -0.00534 -0.00497 2.00205 A4 2.12520 -0.00018 0.00000 -0.00152 -0.00136 2.12384 A5 2.04940 0.00009 0.00000 0.00063 0.00054 2.04994 A6 2.04940 0.00009 0.00000 0.00062 0.00054 2.04994 A7 1.80431 -0.00002 0.00000 0.00003 0.00004 1.80434 A8 2.08820 0.00002 0.00000 -0.00010 -0.00013 2.08807 A9 2.07068 0.00025 0.00000 0.00365 0.00342 2.07410 A10 1.76325 0.00000 0.00000 0.00104 0.00099 1.76423 A11 1.59269 0.00016 0.00000 0.00234 0.00220 1.59489 A12 2.00702 -0.00035 0.00000 -0.00534 -0.00497 2.00205 A13 1.80431 -0.00002 0.00000 0.00005 0.00004 1.80434 A14 1.59269 0.00016 0.00000 0.00230 0.00220 1.59489 A15 1.76325 0.00000 0.00000 0.00106 0.00099 1.76423 A16 2.07068 0.00025 0.00000 0.00368 0.00342 2.07410 A17 2.08820 0.00002 0.00000 -0.00012 -0.00013 2.08807 A18 2.00702 -0.00035 0.00000 -0.00534 -0.00497 2.00205 A19 2.12520 -0.00018 0.00000 -0.00152 -0.00136 2.12384 A20 2.04940 0.00009 0.00000 0.00063 0.00054 2.04994 A21 2.04940 0.00009 0.00000 0.00062 0.00054 2.04994 A22 2.07068 0.00025 0.00000 0.00365 0.00342 2.07410 A23 2.08820 0.00002 0.00000 -0.00010 -0.00013 2.08807 A24 2.00702 -0.00035 0.00000 -0.00534 -0.00497 2.00205 A25 1.80431 -0.00002 0.00000 0.00005 0.00004 1.80434 A26 1.76325 0.00000 0.00000 0.00106 0.00099 1.76423 A27 1.59269 0.00016 0.00000 0.00230 0.00220 1.59489 A28 1.80431 -0.00002 0.00000 0.00003 0.00004 1.80434 A29 1.59269 0.00016 0.00000 0.00234 0.00220 1.59489 A30 1.76325 0.00000 0.00000 0.00104 0.00099 1.76423 D1 3.07035 0.00013 0.00000 0.00194 0.00187 3.07222 D2 0.30105 0.00009 0.00000 0.00261 0.00259 0.30364 D3 -0.59738 -0.00012 0.00000 -0.00333 -0.00307 -0.60045 D4 2.91651 -0.00016 0.00000 -0.00266 -0.00235 2.91416 D5 -1.12960 -0.00013 0.00000 -0.00087 -0.00068 -1.13028 D6 -3.07035 -0.00013 0.00000 -0.00214 -0.00187 -3.07222 D7 0.59738 0.00012 0.00000 0.00312 0.00307 0.60045 D8 1.63971 -0.00009 0.00000 -0.00154 -0.00140 1.63830 D9 -0.30105 -0.00009 0.00000 -0.00281 -0.00259 -0.30364 D10 -2.91651 0.00016 0.00000 0.00245 0.00235 -2.91416 D11 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D12 2.09211 0.00030 0.00000 0.00474 0.00420 2.09631 D13 -2.17042 -0.00002 0.00000 -0.00009 -0.00028 -2.17070 D14 2.17042 0.00002 0.00000 0.00059 0.00028 2.17070 D15 -2.02065 0.00032 0.00000 0.00508 0.00449 -2.01617 D16 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D17 -2.09211 -0.00030 0.00000 -0.00424 -0.00420 -2.09631 D18 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D19 2.02065 -0.00032 0.00000 -0.00457 -0.00449 2.01617 D20 1.12960 0.00013 0.00000 0.00063 0.00068 1.13028 D21 -1.63971 0.00009 0.00000 0.00131 0.00140 -1.63830 D22 -0.59738 -0.00012 0.00000 -0.00333 -0.00307 -0.60045 D23 2.91651 -0.00016 0.00000 -0.00266 -0.00235 2.91416 D24 3.07035 0.00013 0.00000 0.00194 0.00187 3.07222 D25 0.30105 0.00009 0.00000 0.00261 0.00259 0.30364 D26 0.59738 0.00012 0.00000 0.00312 0.00307 0.60045 D27 -3.07035 -0.00013 0.00000 -0.00214 -0.00187 -3.07222 D28 -2.91651 0.00016 0.00000 0.00245 0.00235 -2.91416 D29 -0.30105 -0.00009 0.00000 -0.00281 -0.00259 -0.30364 D30 1.12960 0.00013 0.00000 0.00063 0.00068 1.13028 D31 -1.63971 0.00009 0.00000 0.00131 0.00140 -1.63830 D32 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D33 -2.09211 -0.00030 0.00000 -0.00424 -0.00420 -2.09631 D34 2.17042 0.00002 0.00000 0.00059 0.00028 2.17070 D35 -2.17042 -0.00002 0.00000 -0.00009 -0.00028 -2.17070 D36 2.02065 -0.00032 0.00000 -0.00457 -0.00449 2.01617 D37 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D38 2.09211 0.00030 0.00000 0.00474 0.00420 2.09631 D39 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D40 -2.02065 0.00032 0.00000 0.00508 0.00449 -2.01617 D41 -1.12960 -0.00013 0.00000 -0.00087 -0.00068 -1.13028 D42 1.63971 -0.00009 0.00000 -0.00154 -0.00140 1.63830 Item Value Threshold Converged? Maximum Force 0.002207 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.007622 0.001800 NO RMS Displacement 0.002071 0.001200 NO Predicted change in Energy=-4.044975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887266 2.216936 -1.461704 2 6 0 -0.605066 0.907505 -1.799575 3 6 0 -0.673230 -0.112499 -0.870408 4 6 0 0.872730 0.383441 0.523763 5 6 0 1.402811 1.551627 0.011162 6 6 0 0.658693 2.712876 -0.067532 7 1 0 -0.762118 2.993001 -2.193435 8 1 0 -0.005301 0.739774 -2.677457 9 1 0 2.259055 1.466175 -0.635422 10 1 0 -0.064014 2.918307 0.700509 11 1 0 1.082120 3.584629 -0.530270 12 1 0 -1.647368 2.410371 -0.727386 13 1 0 -0.385309 -1.107946 -1.152465 14 1 0 -1.420163 -0.062378 -0.099712 15 1 0 0.163191 0.445558 1.328183 16 1 0 1.458930 -0.516319 0.510701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381450 0.000000 3 C 2.412822 1.381450 0.000000 4 C 3.225116 2.802931 2.140014 0.000000 5 C 2.802931 2.779430 2.802931 1.381450 0.000000 6 C 2.140014 2.802931 3.225116 2.412822 1.381450 7 H 1.073950 2.128165 3.376749 4.106787 3.409505 8 H 2.106638 1.076349 2.106638 3.338521 3.141744 9 H 3.338521 3.141744 3.338521 2.106638 1.076349 10 H 2.417609 3.253688 3.467667 2.708187 2.120045 11 H 2.572282 3.409505 4.106787 3.376749 2.128165 12 H 1.074428 2.120045 2.708187 3.467667 3.253688 13 H 3.376749 2.128165 1.073950 2.572282 3.409505 14 H 2.708187 2.120045 1.074428 2.417609 3.253688 15 H 3.467667 3.253688 2.417609 1.074428 2.120045 16 H 4.106787 3.409505 2.572282 1.073950 2.128165 6 7 8 9 10 6 C 0.000000 7 H 2.572282 0.000000 8 H 3.338521 2.425712 0.000000 9 H 2.106638 3.726405 3.134465 0.000000 10 H 1.074428 2.977892 4.019964 3.047959 0.000000 11 H 1.073950 2.552912 3.726405 2.425712 1.808985 12 H 2.417609 1.808985 3.047959 4.019964 2.191778 13 H 4.106787 4.247749 2.425712 3.726405 4.443811 14 H 3.467667 3.761920 3.047959 4.019964 3.371050 15 H 2.708187 4.443811 4.019964 3.047959 2.561266 16 H 3.376749 4.955879 3.726405 2.425712 3.761920 11 12 13 14 15 11 H 0.000000 12 H 2.977892 0.000000 13 H 4.955879 3.761920 0.000000 14 H 4.443811 2.561266 1.808985 0.000000 15 H 3.761920 3.371050 2.977892 2.191778 0.000000 16 H 4.247749 4.443811 2.552912 2.977892 1.808985 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 1.206411 1.070007 0.178331 2 6 0 0.000000 1.389715 -0.413923 3 6 0 -1.206411 1.070007 0.178331 4 6 0 -1.206411 -1.070007 0.178331 5 6 0 0.000000 -1.389715 -0.413923 6 6 0 1.206411 -1.070007 0.178331 7 1 0 2.123875 1.276456 -0.340330 8 1 0 0.000000 1.567233 -1.475532 9 1 0 0.000000 -1.567233 -1.475532 10 1 0 1.280633 -1.095889 1.249879 11 1 0 2.123875 -1.276456 -0.340330 12 1 0 1.280633 1.095889 1.249879 13 1 0 -2.123875 1.276456 -0.340330 14 1 0 -1.280633 1.095889 1.249879 15 1 0 -1.280633 -1.095889 1.249879 16 1 0 -2.123875 -1.276456 -0.340330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348907 3.7587531 2.3802195 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 228.8300969726 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) = -231.602802285 A.U. after 8 cycles Convg = 0.5185D-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 -0.000068501 -0.000035741 0.000099045 2 6 -0.000040780 -0.000010162 -0.000025273 3 6 -0.000077851 0.000066019 0.000073214 4 6 -0.000087614 0.000062887 0.000064410 5 6 0.000028975 0.000012215 0.000037633 6 6 -0.000078264 -0.000038873 0.000090240 7 1 -0.000016380 0.000003831 0.000031857 8 1 0.000015416 -0.000000872 -0.000009015 9 1 0.000008103 -0.000003218 -0.000015610 10 1 0.000109162 0.000022229 -0.000100155 11 1 -0.000030552 -0.000000716 0.000019076 12 1 0.000082055 0.000013534 -0.000124601 13 1 -0.000016851 0.000008959 0.000030556 14 1 0.000088499 -0.000056600 -0.000106799 15 1 0.000115606 -0.000047904 -0.000082353 16 1 -0.000031024 0.000004412 0.000017775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124601 RMS 0.000058368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140772 RMS 0.000032890 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00583 0.01400 0.01631 0.01671 0.01982 Eigenvalues --- 0.04004 0.04072 0.05261 0.05353 0.05755 Eigenvalues --- 0.06264 0.06274 0.06421 0.06596 0.06738 Eigenvalues --- 0.07849 0.07857 0.08181 0.08280 0.08683 Eigenvalues --- 0.09344 0.09823 0.10494 0.14949 0.14972 Eigenvalues --- 0.15905 0.19253 0.24161 0.34434 0.34434 Eigenvalues --- 0.34434 0.34442 0.34442 0.34442 0.34470 Eigenvalues --- 0.34598 0.35936 0.37598 0.38576 0.40604 Eigenvalues --- 0.42213 0.507531000.000001000.000001000.00000 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 0.21823 0.21823 0.21513 0.21513 0.21513 D36 D16 D37 D17 D33 1 0.21513 0.21202 0.21202 0.21093 0.21093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00002 0.01631 4 R4 -0.05313 -0.00300 0.00000 0.01671 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58302 0.00000 0.00000 0.04004 7 R7 -0.00410 0.00000 0.00000 0.04072 8 R8 -0.00301 0.00000 0.00000 0.05261 9 R9 -0.05313 0.00300 0.00000 0.05353 10 R10 -0.00301 0.00000 0.00003 0.05755 11 R11 -0.00410 0.00000 0.00006 0.06264 12 R12 0.05313 -0.00300 0.00000 0.06274 13 R13 0.00000 0.00000 0.00000 0.06421 14 R14 0.00301 0.00000 0.00000 0.06596 15 R15 0.00410 0.00000 0.00000 0.06738 16 R16 -0.58302 0.00000 0.00000 0.07849 17 A1 -0.04459 -0.01086 -0.00005 0.07857 18 A2 -0.01443 0.00938 0.00000 0.08181 19 A3 -0.02086 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08683 21 A5 -0.00680 0.00443 -0.00002 0.09344 22 A6 0.00680 -0.00443 0.00000 0.09823 23 A7 -0.10994 -0.00877 0.00004 0.10494 24 A8 0.04459 0.01086 0.00000 0.14949 25 A9 0.01443 -0.00938 0.00000 0.14972 26 A10 -0.04302 -0.01011 0.00000 0.15905 27 A11 -0.00014 0.01356 0.00000 0.19253 28 A12 0.02086 0.00119 -0.00006 0.24161 29 A13 -0.10994 0.00877 0.00000 0.34434 30 A14 -0.00014 -0.01356 0.00000 0.34434 31 A15 -0.04302 0.01011 0.00000 0.34434 32 A16 0.01443 0.00938 0.00000 0.34442 33 A17 0.04459 -0.01086 0.00000 0.34442 34 A18 0.02086 -0.00119 0.00000 0.34442 35 A19 0.00000 0.00000 0.00002 0.34470 36 A20 0.00680 0.00443 0.00000 0.34598 37 A21 -0.00680 -0.00443 0.00011 0.35936 38 A22 -0.01443 -0.00938 -0.00026 0.37598 39 A23 -0.04459 0.01086 0.00000 0.38576 40 A24 -0.02086 0.00119 0.00000 0.40604 41 A25 0.10994 0.00877 0.00000 0.42213 42 A26 0.04302 0.01011 0.00003 0.50753 43 A27 0.00014 -0.01356 0.000001000.00000 44 A28 0.10994 -0.00877 0.000001000.00000 45 A29 0.00014 0.01356 0.000001000.00000 46 A30 0.04302 -0.01011 0.000001000.00000 47 D1 0.16510 -0.08365 0.000001000.00000 48 D2 0.16371 -0.08275 0.000001000.00000 49 D3 -0.00546 -0.08944 0.000001000.00000 50 D4 -0.00684 -0.08854 0.000001000.00000 51 D5 0.05548 -0.09724 0.000001000.00000 52 D6 0.16510 -0.08365 0.000001000.00000 53 D7 -0.00546 -0.08944 0.000001000.00000 54 D8 0.05410 -0.09634 0.000001000.00000 55 D9 0.16371 -0.08275 0.000001000.00000 56 D10 -0.00684 -0.08854 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00324 0.21093 0.000001000.00000 59 D13 0.01296 0.20782 0.000001000.00000 60 D14 -0.01296 0.20782 0.000001000.00000 61 D15 -0.01621 0.21513 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 0.00324 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01621 0.21513 0.000001000.00000 66 D20 -0.05548 -0.09724 0.000001000.00000 67 D21 -0.05410 -0.09634 0.000001000.00000 68 D22 0.00546 -0.08944 0.000001000.00000 69 D23 0.00684 -0.08854 0.000001000.00000 70 D24 -0.16510 -0.08365 0.000001000.00000 71 D25 -0.16371 -0.08275 0.000001000.00000 72 D26 0.00546 -0.08944 0.000001000.00000 73 D27 -0.16510 -0.08365 0.000001000.00000 74 D28 0.00684 -0.08854 0.000001000.00000 75 D29 -0.16371 -0.08275 0.000001000.00000 76 D30 0.05548 -0.09724 0.000001000.00000 77 D31 0.05410 -0.09634 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 -0.00324 0.21093 0.000001000.00000 80 D34 0.01296 0.20782 0.000001000.00000 81 D35 -0.01296 0.20782 0.000001000.00000 82 D36 -0.01621 0.21513 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 0.00324 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01621 0.21513 0.000001000.00000 87 D41 -0.05548 -0.09724 0.000001000.00000 88 D42 -0.05410 -0.09634 0.000001000.00000 RFO step: Lambda0=5.832143912D-03 Lambda=-3.82971416D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015562 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.82D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00001 0.00000 0.00000 -0.00001 2.61055 R2 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R3 2.03037 -0.00014 0.00000 -0.00035 -0.00027 2.03010 R4 2.61056 -0.00001 0.00000 0.00000 -0.00001 2.61055 R5 2.03401 0.00002 0.00000 0.00004 0.00004 2.03404 R6 4.04404 0.00002 0.00000 -0.00009 -0.00008 4.04396 R7 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R8 2.03037 -0.00014 0.00000 -0.00035 -0.00027 2.03010 R9 2.61056 -0.00001 0.00000 0.00000 -0.00001 2.61055 R10 2.03037 -0.00014 0.00000 -0.00035 -0.00027 2.03010 R11 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R12 2.61056 -0.00001 0.00000 0.00000 -0.00001 2.61055 R13 2.03401 0.00002 0.00000 0.00004 0.00004 2.03404 R14 2.03037 -0.00014 0.00000 -0.00035 -0.00027 2.03010 R15 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R16 4.04404 0.00002 0.00000 -0.00009 -0.00008 4.04396 A1 2.08807 0.00001 0.00000 0.00003 0.00002 2.08809 A2 2.07410 0.00002 0.00000 0.00023 0.00019 2.07429 A3 2.00205 -0.00003 0.00000 -0.00038 -0.00031 2.00174 A4 2.12384 -0.00001 0.00000 -0.00013 -0.00010 2.12374 A5 2.04994 0.00001 0.00000 0.00002 0.00000 2.04994 A6 2.04994 0.00001 0.00000 0.00002 0.00000 2.04994 A7 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A8 2.08807 0.00001 0.00000 0.00003 0.00002 2.08809 A9 2.07410 0.00002 0.00000 0.00023 0.00019 2.07429 A10 1.76423 -0.00001 0.00000 -0.00005 -0.00006 1.76417 A11 1.59489 0.00001 0.00000 0.00019 0.00017 1.59506 A12 2.00205 -0.00003 0.00000 -0.00038 -0.00031 2.00174 A13 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A14 1.59489 0.00001 0.00000 0.00019 0.00017 1.59506 A15 1.76423 -0.00001 0.00000 -0.00005 -0.00006 1.76417 A16 2.07410 0.00002 0.00000 0.00023 0.00019 2.07429 A17 2.08807 0.00001 0.00000 0.00003 0.00002 2.08809 A18 2.00205 -0.00003 0.00000 -0.00038 -0.00031 2.00174 A19 2.12384 -0.00001 0.00000 -0.00013 -0.00010 2.12374 A20 2.04994 0.00001 0.00000 0.00002 0.00000 2.04994 A21 2.04994 0.00001 0.00000 0.00002 0.00000 2.04994 A22 2.07410 0.00002 0.00000 0.00023 0.00019 2.07429 A23 2.08807 0.00001 0.00000 0.00003 0.00002 2.08809 A24 2.00205 -0.00003 0.00000 -0.00038 -0.00031 2.00174 A25 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A26 1.76423 -0.00001 0.00000 -0.00005 -0.00006 1.76417 A27 1.59489 0.00001 0.00000 0.00019 0.00017 1.59506 A28 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A29 1.59489 0.00001 0.00000 0.00019 0.00017 1.59506 A30 1.76423 -0.00001 0.00000 -0.00005 -0.00006 1.76417 D1 3.07222 -0.00001 0.00000 -0.00011 -0.00012 3.07210 D2 0.30364 0.00000 0.00000 0.00019 0.00018 0.30382 D3 -0.60045 -0.00002 0.00000 -0.00046 -0.00042 -0.60086 D4 2.91416 -0.00001 0.00000 -0.00017 -0.00011 2.91405 D5 -1.13028 0.00000 0.00000 0.00007 0.00011 -1.13017 D6 -3.07222 0.00001 0.00000 0.00007 0.00012 -3.07210 D7 0.60045 0.00002 0.00000 0.00042 0.00042 0.60086 D8 1.63830 -0.00001 0.00000 -0.00022 -0.00019 1.63811 D9 -0.30364 0.00000 0.00000 -0.00022 -0.00018 -0.30382 D10 -2.91416 0.00001 0.00000 0.00013 0.00011 -2.91405 D11 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D12 2.09631 0.00002 0.00000 0.00036 0.00026 2.09657 D13 -2.17070 0.00000 0.00000 0.00000 -0.00003 -2.17074 D14 2.17070 0.00000 0.00000 0.00009 0.00003 2.17074 D15 -2.01617 0.00002 0.00000 0.00040 0.00029 -2.01588 D16 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D17 -2.09631 -0.00002 0.00000 -0.00026 -0.00026 -2.09657 D18 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D19 2.01617 -0.00002 0.00000 -0.00030 -0.00029 2.01588 D20 1.13028 0.00000 0.00000 -0.00012 -0.00011 1.13017 D21 -1.63830 0.00001 0.00000 0.00018 0.00019 -1.63811 D22 -0.60045 -0.00002 0.00000 -0.00046 -0.00042 -0.60086 D23 2.91416 -0.00001 0.00000 -0.00017 -0.00011 2.91405 D24 3.07222 -0.00001 0.00000 -0.00011 -0.00012 3.07210 D25 0.30364 0.00000 0.00000 0.00019 0.00018 0.30382 D26 0.60045 0.00002 0.00000 0.00042 0.00042 0.60086 D27 -3.07222 0.00001 0.00000 0.00007 0.00012 -3.07210 D28 -2.91416 0.00001 0.00000 0.00013 0.00011 -2.91405 D29 -0.30364 0.00000 0.00000 -0.00022 -0.00018 -0.30382 D30 1.13028 0.00000 0.00000 -0.00012 -0.00011 1.13017 D31 -1.63830 0.00001 0.00000 0.00018 0.00019 -1.63811 D32 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D33 -2.09631 -0.00002 0.00000 -0.00026 -0.00026 -2.09657 D34 2.17070 0.00000 0.00000 0.00009 0.00003 2.17074 D35 -2.17070 0.00000 0.00000 0.00000 -0.00003 -2.17074 D36 2.01617 -0.00002 0.00000 -0.00030 -0.00029 2.01588 D37 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D38 2.09631 0.00002 0.00000 0.00036 0.00026 2.09657 D39 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D40 -2.01617 0.00002 0.00000 0.00040 0.00029 -2.01588 D41 -1.13028 0.00000 0.00000 0.00007 0.00011 -1.13017 D42 1.63830 -0.00001 0.00000 -0.00022 -0.00019 1.63811 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.839300D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3334 1.5043 -DE/DX = 0.0 ! ! R2 R(1,7) 1.074 1.0869 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0744 1.0885 1.098 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3815 1.5043 1.3334 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5479 3.3658 -DE/DX = 0.0 ! ! R7 R(3,13) 1.074 1.0997 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0744 1.098 1.0885 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3815 1.5043 1.3334 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0744 1.098 1.0885 -DE/DX = -0.0001 ! ! R11 R(4,16) 1.074 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3334 1.5043 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0744 1.0885 1.098 -DE/DX = -0.0001 ! ! R15 R(6,11) 1.074 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.3658 1.5479 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6373 121.8794 112.9003 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8372 121.6497 113.0346 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7088 116.4704 106.6604 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6872 125.2861 125.2861 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4527 118.9922 115.7172 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4527 115.7172 118.9922 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3812 100.0 60.9376 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6373 112.9003 121.8794 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8372 113.0346 121.6497 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0831 111.4267 98.0395 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3803 112.9232 112.049 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7088 106.6604 116.4704 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3812 100.0 60.9376 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3803 112.9232 112.049 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0831 111.4267 98.0395 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8372 113.0346 121.6497 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6373 112.9003 121.8794 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7088 106.6604 116.4704 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6872 125.2861 125.2861 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4527 115.7172 118.9922 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4527 118.9922 115.7172 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8372 121.6497 113.0346 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6373 121.8794 112.9003 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7088 116.4704 106.6604 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3812 60.9376 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0831 98.0395 111.4267 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3803 112.049 112.9232 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3812 60.9376 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3803 112.049 112.9232 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0831 98.0395 111.4267 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0251 179.5762 -122.8471 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3973 0.3864 57.9394 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4032 -0.699 -1.6621 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.969 -179.8889 179.1244 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.76 -118.6522 -98.6214 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0251 122.8471 -179.5762 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4032 1.6621 0.699 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8678 60.5613 80.5685 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3973 -57.9394 -0.3864 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.969 -179.1244 179.8888 -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) 120.1098 120.395 114.9985 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3722 -119.5818 -122.1211 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3722 119.5818 122.1211 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.518 -120.0232 -122.8804 -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) -120.1098 -120.395 -114.9985 -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) 115.518 120.0232 122.8804 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.76 118.6522 98.6214 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8678 -60.5613 -80.5685 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4032 -1.6621 -0.699 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.969 179.1244 -179.8889 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0251 -122.8471 179.5762 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3973 57.9394 0.3864 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4032 0.699 1.6621 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0251 -179.5762 122.8471 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.969 179.8889 -179.1244 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3973 -0.3864 -57.9394 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.76 98.6214 118.6522 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8678 -80.5685 -60.5613 -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) -120.1098 -114.9985 -120.395 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3722 122.1211 119.5818 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3722 -122.1211 -119.5818 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.518 122.8804 120.0232 -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) 120.1098 114.9985 120.395 -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) -115.518 -122.8804 -120.0232 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.76 -98.6214 -118.6522 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8678 80.5685 60.5613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887266 2.216936 -1.461704 2 6 0 -0.605066 0.907505 -1.799575 3 6 0 -0.673230 -0.112499 -0.870408 4 6 0 0.872730 0.383441 0.523763 5 6 0 1.402811 1.551627 0.011162 6 6 0 0.658693 2.712876 -0.067532 7 1 0 -0.762118 2.993001 -2.193435 8 1 0 -0.005301 0.739774 -2.677457 9 1 0 2.259055 1.466175 -0.635422 10 1 0 -0.064014 2.918307 0.700509 11 1 0 1.082120 3.584629 -0.530270 12 1 0 -1.647368 2.410371 -0.727386 13 1 0 -0.385309 -1.107946 -1.152465 14 1 0 -1.420163 -0.062378 -0.099712 15 1 0 0.163191 0.445558 1.328183 16 1 0 1.458930 -0.516319 0.510701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381450 0.000000 3 C 2.412822 1.381450 0.000000 4 C 3.225116 2.802931 2.140014 0.000000 5 C 2.802931 2.779430 2.802931 1.381450 0.000000 6 C 2.140014 2.802931 3.225116 2.412822 1.381450 7 H 1.073950 2.128165 3.376749 4.106787 3.409505 8 H 2.106638 1.076349 2.106638 3.338521 3.141744 9 H 3.338521 3.141744 3.338521 2.106638 1.076349 10 H 2.417609 3.253688 3.467667 2.708187 2.120045 11 H 2.572282 3.409505 4.106787 3.376749 2.128165 12 H 1.074428 2.120045 2.708187 3.467667 3.253688 13 H 3.376749 2.128165 1.073950 2.572282 3.409505 14 H 2.708187 2.120045 1.074428 2.417609 3.253688 15 H 3.467667 3.253688 2.417609 1.074428 2.120045 16 H 4.106787 3.409505 2.572282 1.073950 2.128165 6 7 8 9 10 6 C 0.000000 7 H 2.572282 0.000000 8 H 3.338521 2.425712 0.000000 9 H 2.106638 3.726405 3.134465 0.000000 10 H 1.074428 2.977892 4.019964 3.047959 0.000000 11 H 1.073950 2.552912 3.726405 2.425712 1.808985 12 H 2.417609 1.808985 3.047959 4.019964 2.191778 13 H 4.106787 4.247749 2.425712 3.726405 4.443811 14 H 3.467667 3.761920 3.047959 4.019964 3.371050 15 H 2.708187 4.443811 4.019964 3.047959 2.561266 16 H 3.376749 4.955879 3.726405 2.425712 3.761920 11 12 13 14 15 11 H 0.000000 12 H 2.977892 0.000000 13 H 4.955879 3.761920 0.000000 14 H 4.443811 2.561266 1.808985 0.000000 15 H 3.761920 3.371050 2.977892 2.191778 0.000000 16 H 4.247749 4.443811 2.552912 2.977892 1.808985 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 1.206411 1.070007 0.178331 2 6 0 0.000000 1.389715 -0.413923 3 6 0 -1.206411 1.070007 0.178331 4 6 0 -1.206411 -1.070007 0.178331 5 6 0 0.000000 -1.389715 -0.413923 6 6 0 1.206411 -1.070007 0.178331 7 1 0 2.123875 1.276456 -0.340330 8 1 0 0.000000 1.567233 -1.475532 9 1 0 0.000000 -1.567233 -1.475532 10 1 0 1.280633 -1.095889 1.249879 11 1 0 2.123875 -1.276456 -0.340330 12 1 0 1.280633 1.095889 1.249879 13 1 0 -2.123875 1.276456 -0.340330 14 1 0 -1.280633 1.095889 1.249879 15 1 0 -1.280633 -1.095889 1.249879 16 1 0 -2.123875 -1.276456 -0.340330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348907 3.7587531 2.3802195 ********************************************************************** 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 -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94465 -0.87851 Alpha occ. eigenvalues -- -0.77580 -0.72501 -0.66474 -0.62741 -0.61200 Alpha occ. eigenvalues -- -0.56340 -0.54066 -0.52286 -0.50446 -0.48521 Alpha occ. eigenvalues -- -0.47659 -0.31346 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26438 0.28735 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38686 Alpha virt. eigenvalues -- 0.38920 0.42535 0.43024 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84109 0.87181 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98627 1.00497 1.01010 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09472 1.12977 1.16177 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25780 1.31741 1.32584 1.32648 Alpha virt. eigenvalues -- 1.36829 1.37292 1.37372 1.40829 1.41334 Alpha virt. eigenvalues -- 1.43844 1.46685 1.47384 1.61223 1.78625 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97395 2.11068 2.63481 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342162 0.439176 -0.105775 -0.020001 -0.032993 0.081134 2 C 0.439176 5.282132 0.439176 -0.032993 -0.086050 -0.032993 3 C -0.105775 0.439176 5.342162 0.081134 -0.032993 -0.020001 4 C -0.020001 -0.032993 0.081134 5.342162 0.439176 -0.105775 5 C -0.032993 -0.086050 -0.032993 0.439176 5.282132 0.439176 6 C 0.081134 -0.032993 -0.020001 -0.105775 0.439176 5.342162 7 H 0.392471 -0.044236 0.003245 0.000120 0.000417 -0.009485 8 H -0.043461 0.407749 -0.043461 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043461 0.407749 -0.043461 10 H -0.016298 -0.000074 0.000333 0.000912 -0.054339 0.395200 11 H -0.009485 0.000417 0.000120 0.003245 -0.044236 0.392471 12 H 0.395200 -0.054339 0.000912 0.000333 -0.000074 -0.016298 13 H 0.003245 -0.044236 0.392471 -0.009485 0.000417 0.000120 14 H 0.000912 -0.054339 0.395200 -0.016298 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016298 0.395200 -0.054339 0.000912 16 H 0.000120 0.000417 -0.009485 0.392471 -0.044236 0.003245 7 8 9 10 11 12 1 C 0.392471 -0.043461 0.000474 -0.016298 -0.009485 0.395200 2 C -0.044236 0.407749 -0.000293 -0.000074 0.000417 -0.054339 3 C 0.003245 -0.043461 0.000474 0.000333 0.000120 0.000912 4 C 0.000120 0.000474 -0.043461 0.000912 0.003245 0.000333 5 C 0.000417 -0.000293 0.407749 -0.054339 -0.044236 -0.000074 6 C -0.009485 0.000474 -0.043461 0.395200 0.392471 -0.016298 7 H 0.468277 -0.002367 -0.000007 0.000226 -0.000081 -0.023451 8 H -0.002367 0.469732 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469732 0.002374 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477467 -0.023451 -0.001578 11 H -0.000081 -0.000007 -0.002367 -0.023451 0.468277 0.000226 12 H -0.023451 0.002374 -0.000006 -0.001578 0.000226 0.477467 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002374 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000912 0.000333 0.000120 2 C -0.044236 -0.054339 -0.000074 0.000417 3 C 0.392471 0.395200 -0.016298 -0.009485 4 C -0.009485 -0.016298 0.395200 0.392471 5 C 0.000417 -0.000074 -0.054339 -0.044236 6 C 0.000120 0.000333 0.000912 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002367 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468277 -0.023451 0.000226 -0.000081 14 H -0.023451 0.477467 -0.001578 0.000226 15 H 0.000226 -0.001578 0.477467 -0.023451 16 H -0.000081 0.000226 -0.023451 0.468277 Mulliken atomic charges: 1 1 C -0.427214 2 C -0.219440 3 C -0.427214 4 C -0.427214 5 C -0.219440 6 C -0.427214 7 H 0.214963 8 H 0.208758 9 H 0.208758 10 H 0.217592 11 H 0.214963 12 H 0.217592 13 H 0.214963 14 H 0.217592 15 H 0.217592 16 H 0.214963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005341 2 C -0.010682 3 C 0.005341 4 C 0.005341 5 C -0.010682 6 C 0.005341 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7168 YY= -44.8232 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1776 YY= -5.9288 ZZ= 2.7512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4137 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4290 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2555 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7743 YYYY= -435.1762 ZZZZ= -89.1487 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4669 XXZZ= -68.2374 YYZZ= -76.0008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288300969726D+02 E-N=-9.960051294005D+02 KE= 2.312125120915D+02 Symmetry A1 KE= 7.439029599108D+01 Symmetry A2 KE= 3.974658871736D+01 Symmetry B1 KE= 4.104570989678D+01 Symmetry B2 KE= 7.602991748631D+01 1|1|UNPC-CHWS-LAP06|FTS|RHF|3-21G|C6H10|IR208|15-Feb-2011|0||# opt=(qs t2,noeigen) freq hf/3-21g geom=connectivity||boattsoptiniqst2modangle| |0,1|C,-0.8872664056,2.2169359772,-1.4617042118|C,-0.6050657948,0.9075 045196,-1.7995751439|C,-0.6732296287,-0.1124990922,-0.8704083034|C,0.8 727295444,0.3834409813,0.5237634968|C,1.4028108786,1.5516266428,0.0111 615722|C,0.6586927675,2.7128760507,-0.0675324115|H,-0.7621183335,2.993 001151,-2.1934352205|H,-0.0053012451,0.7397744529,-2.6774570356|H,2.25 90553377,1.466174729,-0.635422454|H,-0.0640142371,2.9183071405,0.70050 9088|H,1.0821203493,3.584628591,-0.5302699771|H,-1.6473679905,2.410370 9734,-0.7273857693|H,-0.3853086954,-1.107946352,-1.152464596|H,-1.4201 630346,-0.0623778691,-0.0997115782|H,0.1631907188,0.445558298,1.328183 2791|H,1.4589299875,-0.516318912,0.5107006474||Version=IA32W-G09RevB.0 1|State=1-A1|HF=-231.6028023|RMSD=5.185e-009|RMSF=5.837e-005|Dipole=-0 .0425813,0.0074044,0.0445834|Quadrupole=-1.3198838,1.9943638,-0.67448, -1.1075348,-3.0302394,-1.0493219|PG=C02V [SGV(C2H2),X(C4H8)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 13:04:13 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; ------------------------ boattsoptiniqst2modangle ------------------------ Redundant internal coordinates taken from checkpoint file: F:\ines\computational labs\module 3\cope rearangement\reactants and products\chairboatts\boatts\boattsoptqst2modifiedanglenumbers3.chk Charge = 0 Multiplicity = 1 C,0,-0.8872664056,2.2169359772,-1.4617042118 C,0,-0.6050657948,0.9075045196,-1.7995751439 C,0,-0.6732296287,-0.1124990922,-0.8704083034 C,0,0.8727295444,0.3834409813,0.5237634968 C,0,1.4028108786,1.5516266428,0.0111615722 C,0,0.6586927675,2.7128760507,-0.0675324115 H,0,-0.7621183335,2.993001151,-2.1934352205 H,0,-0.0053012451,0.7397744529,-2.6774570356 H,0,2.2590553377,1.466174729,-0.635422454 H,0,-0.0640142371,2.9183071405,0.700509088 H,0,1.0821203493,3.584628591,-0.5302699771 H,0,-1.6473679905,2.4103709734,-0.7273857693 H,0,-0.3853086954,-1.107946352,-1.152464596 H,0,-1.4201630346,-0.0623778691,-0.0997115782 H,0,0.1631907188,0.445558298,1.3281832791 H,0,1.4589299875,-0.516318912,0.5107006474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0744 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0744 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0744 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6373 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8372 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7088 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6872 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4527 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4527 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3812 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6373 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8372 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0831 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3803 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7088 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3812 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3803 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0831 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8372 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6373 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7088 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6872 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4527 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4527 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8372 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6373 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7088 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3812 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0831 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3803 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3812 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3803 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0831 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0251 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3973 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4032 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.969 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.76 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0251 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4032 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8678 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3973 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.969 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1098 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3722 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3722 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.518 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1098 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.518 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.76 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8678 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4032 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.969 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0251 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3973 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4032 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0251 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.969 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3973 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.76 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8678 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1098 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3722 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3722 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.518 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1098 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.518 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.76 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8678 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887266 2.216936 -1.461704 2 6 0 -0.605066 0.907505 -1.799575 3 6 0 -0.673230 -0.112499 -0.870408 4 6 0 0.872730 0.383441 0.523763 5 6 0 1.402811 1.551627 0.011162 6 6 0 0.658693 2.712876 -0.067532 7 1 0 -0.762118 2.993001 -2.193435 8 1 0 -0.005301 0.739774 -2.677457 9 1 0 2.259055 1.466175 -0.635422 10 1 0 -0.064014 2.918307 0.700509 11 1 0 1.082120 3.584629 -0.530270 12 1 0 -1.647368 2.410371 -0.727386 13 1 0 -0.385309 -1.107946 -1.152465 14 1 0 -1.420163 -0.062378 -0.099712 15 1 0 0.163191 0.445558 1.328183 16 1 0 1.458930 -0.516319 0.510701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381450 0.000000 3 C 2.412822 1.381450 0.000000 4 C 3.225116 2.802931 2.140014 0.000000 5 C 2.802931 2.779430 2.802931 1.381450 0.000000 6 C 2.140014 2.802931 3.225116 2.412822 1.381450 7 H 1.073950 2.128165 3.376749 4.106787 3.409505 8 H 2.106638 1.076349 2.106638 3.338521 3.141744 9 H 3.338521 3.141744 3.338521 2.106638 1.076349 10 H 2.417609 3.253688 3.467667 2.708187 2.120045 11 H 2.572282 3.409505 4.106787 3.376749 2.128165 12 H 1.074428 2.120045 2.708187 3.467667 3.253688 13 H 3.376749 2.128165 1.073950 2.572282 3.409505 14 H 2.708187 2.120045 1.074428 2.417609 3.253688 15 H 3.467667 3.253688 2.417609 1.074428 2.120045 16 H 4.106787 3.409505 2.572282 1.073950 2.128165 6 7 8 9 10 6 C 0.000000 7 H 2.572282 0.000000 8 H 3.338521 2.425712 0.000000 9 H 2.106638 3.726405 3.134465 0.000000 10 H 1.074428 2.977892 4.019964 3.047959 0.000000 11 H 1.073950 2.552912 3.726405 2.425712 1.808985 12 H 2.417609 1.808985 3.047959 4.019964 2.191778 13 H 4.106787 4.247749 2.425712 3.726405 4.443811 14 H 3.467667 3.761920 3.047959 4.019964 3.371050 15 H 2.708187 4.443811 4.019964 3.047959 2.561266 16 H 3.376749 4.955879 3.726405 2.425712 3.761920 11 12 13 14 15 11 H 0.000000 12 H 2.977892 0.000000 13 H 4.955879 3.761920 0.000000 14 H 4.443811 2.561266 1.808985 0.000000 15 H 3.761920 3.371050 2.977892 2.191778 0.000000 16 H 4.247749 4.443811 2.552912 2.977892 1.808985 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 1.206411 1.070007 0.178331 2 6 0 0.000000 1.389715 -0.413923 3 6 0 -1.206411 1.070007 0.178331 4 6 0 -1.206411 -1.070007 0.178331 5 6 0 0.000000 -1.389715 -0.413923 6 6 0 1.206411 -1.070007 0.178331 7 1 0 2.123875 1.276456 -0.340330 8 1 0 0.000000 1.567233 -1.475532 9 1 0 0.000000 -1.567233 -1.475532 10 1 0 1.280633 -1.095889 1.249879 11 1 0 2.123875 -1.276456 -0.340330 12 1 0 1.280633 1.095889 1.249879 13 1 0 -2.123875 1.276456 -0.340330 14 1 0 -1.280633 1.095889 1.249879 15 1 0 -1.280633 -1.095889 1.249879 16 1 0 -2.123875 -1.276456 -0.340330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348907 3.7587531 2.3802195 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 228.8300969726 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: F:\ines\computational labs\module 3\cope rearangement\reactants and products\chairboatts\boatts\boattsoptqst2modifiedanglenumbers3.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) = -231.602802285 A.U. after 1 cycles Convg = 0.6054D-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= 3.22D+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= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-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= 2.27D-04 3.30D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-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 -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94465 -0.87851 Alpha occ. eigenvalues -- -0.77580 -0.72501 -0.66474 -0.62741 -0.61200 Alpha occ. eigenvalues -- -0.56340 -0.54066 -0.52286 -0.50446 -0.48521 Alpha occ. eigenvalues -- -0.47659 -0.31346 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26438 0.28735 0.30574 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38686 Alpha virt. eigenvalues -- 0.38920 0.42535 0.43024 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84109 0.87181 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98627 1.00497 1.01010 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09472 1.12977 1.16177 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25780 1.31741 1.32584 1.32648 Alpha virt. eigenvalues -- 1.36829 1.37292 1.37372 1.40829 1.41334 Alpha virt. eigenvalues -- 1.43844 1.46685 1.47384 1.61223 1.78625 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97395 2.11068 2.63481 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342162 0.439176 -0.105775 -0.020001 -0.032993 0.081134 2 C 0.439176 5.282132 0.439176 -0.032993 -0.086050 -0.032993 3 C -0.105775 0.439176 5.342162 0.081134 -0.032993 -0.020001 4 C -0.020001 -0.032993 0.081134 5.342162 0.439176 -0.105775 5 C -0.032993 -0.086050 -0.032993 0.439176 5.282132 0.439176 6 C 0.081134 -0.032993 -0.020001 -0.105775 0.439176 5.342162 7 H 0.392471 -0.044236 0.003245 0.000120 0.000417 -0.009485 8 H -0.043461 0.407749 -0.043461 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043461 0.407749 -0.043461 10 H -0.016298 -0.000074 0.000333 0.000912 -0.054339 0.395200 11 H -0.009485 0.000417 0.000120 0.003245 -0.044236 0.392471 12 H 0.395200 -0.054339 0.000912 0.000333 -0.000074 -0.016298 13 H 0.003245 -0.044236 0.392471 -0.009485 0.000417 0.000120 14 H 0.000912 -0.054339 0.395200 -0.016298 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016298 0.395200 -0.054339 0.000912 16 H 0.000120 0.000417 -0.009485 0.392471 -0.044236 0.003245 7 8 9 10 11 12 1 C 0.392471 -0.043461 0.000474 -0.016298 -0.009485 0.395200 2 C -0.044236 0.407749 -0.000293 -0.000074 0.000417 -0.054339 3 C 0.003245 -0.043461 0.000474 0.000333 0.000120 0.000912 4 C 0.000120 0.000474 -0.043461 0.000912 0.003245 0.000333 5 C 0.000417 -0.000293 0.407749 -0.054339 -0.044236 -0.000074 6 C -0.009485 0.000474 -0.043461 0.395200 0.392471 -0.016298 7 H 0.468277 -0.002367 -0.000007 0.000226 -0.000081 -0.023451 8 H -0.002367 0.469732 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469732 0.002374 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477467 -0.023451 -0.001578 11 H -0.000081 -0.000007 -0.002367 -0.023451 0.468277 0.000226 12 H -0.023451 0.002374 -0.000006 -0.001578 0.000226 0.477467 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002374 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000912 0.000333 0.000120 2 C -0.044236 -0.054339 -0.000074 0.000417 3 C 0.392471 0.395200 -0.016298 -0.009485 4 C -0.009485 -0.016298 0.395200 0.392471 5 C 0.000417 -0.000074 -0.054339 -0.044236 6 C 0.000120 0.000333 0.000912 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002367 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468277 -0.023451 0.000226 -0.000081 14 H -0.023451 0.477467 -0.001578 0.000226 15 H 0.000226 -0.001578 0.477467 -0.023451 16 H -0.000081 0.000226 -0.023451 0.468277 Mulliken atomic charges: 1 1 C -0.427214 2 C -0.219440 3 C -0.427214 4 C -0.427214 5 C -0.219440 6 C -0.427214 7 H 0.214963 8 H 0.208758 9 H 0.208758 10 H 0.217592 11 H 0.214963 12 H 0.217592 13 H 0.214963 14 H 0.217592 15 H 0.217592 16 H 0.214963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005341 2 C -0.010682 3 C 0.005341 4 C 0.005341 5 C -0.010682 6 C 0.005341 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064385 2 C -0.168929 3 C 0.064385 4 C 0.064385 5 C -0.168929 6 C 0.064385 7 H 0.004974 8 H 0.022881 9 H 0.022881 10 H 0.003665 11 H 0.004974 12 H 0.003665 13 H 0.004974 14 H 0.003665 15 H 0.003665 16 H 0.004974 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073024 2 C -0.146049 3 C 0.073024 4 C 0.073024 5 C -0.146049 6 C 0.073024 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): = 587.7957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7168 YY= -44.8232 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1776 YY= -5.9288 ZZ= 2.7512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4137 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4290 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2555 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7743 YYYY= -435.1762 ZZZZ= -89.1488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4669 XXZZ= -68.2374 YYZZ= -76.0008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288300969726D+02 E-N=-9.960051293695D+02 KE= 2.312125120757D+02 Symmetry A1 KE= 7.439029597249D+01 Symmetry A2 KE= 3.974658872892D+01 Symmetry B1 KE= 4.104570989436D+01 Symmetry B2 KE= 7.602991747995D+01 Exact polarizability: 74.238 0.000 63.749 0.000 0.000 50.341 Approx polarizability: 74.163 0.000 59.556 0.000 0.000 47.603 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 --- -839.8239 -1.4238 -0.0023 0.0009 0.0011 7.3539 Low frequencies --- 9.5939 155.7922 382.0910 ****** 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 -- -839.8239 155.7922 382.0910 Red. masses -- 8.4636 2.2263 5.3923 Frc consts -- 3.5171 0.0318 0.4638 IR Inten -- 1.6123 0.0000 0.0606 Raman Activ -- 27.0138 0.1947 42.1416 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3149 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 -- 395.1929 441.9403 459.4759 Red. masses -- 4.5463 2.1415 2.1555 Frc consts -- 0.4183 0.2464 0.2681 IR Inten -- 0.0000 12.1797 0.0036 Raman Activ -- 21.0843 18.1901 1.8094 Depolar (P) -- 0.7500 0.7500 0.1166 Depolar (U) -- 0.8571 0.8571 0.2089 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 -0.14 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 -0.14 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 -0.14 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 -0.14 7 8 9 B2 A1 A1 Frequencies -- 460.2426 494.5797 858.7272 Red. masses -- 1.7190 1.8154 1.4360 Frc consts -- 0.2145 0.2616 0.6239 IR Inten -- 2.7968 0.0410 0.1270 Raman Activ -- 0.6269 8.1863 5.1346 Depolar (P) -- 0.7500 0.1992 0.7300 Depolar (U) -- 0.8571 0.3322 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 -- 865.8229 872.1320 886.4267 Red. masses -- 1.2591 1.4573 1.0891 Frc consts -- 0.5561 0.6531 0.5042 IR Inten -- 16.3350 71.9147 6.9752 Raman Activ -- 1.1700 6.2432 0.5897 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 -0.12 0.37 -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 -0.12 -0.37 -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 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.19 -0.02 15 1 -0.12 -0.37 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 -- 981.6559 1085.6550 1105.8740 Red. masses -- 1.2291 1.0424 1.8266 Frc consts -- 0.6978 0.7239 1.3161 IR Inten -- 0.0000 0.0000 2.6450 Raman Activ -- 0.7862 3.8501 7.1235 Depolar (P) -- 0.7500 0.7500 0.0483 Depolar (U) -- 0.8571 0.8571 0.0921 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 -0.15 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 0.15 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 -0.15 -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 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.7478 1131.2695 1160.8296 Red. masses -- 1.0766 1.9139 1.2627 Frc consts -- 0.7953 1.4431 1.0025 IR Inten -- 0.2035 26.3517 0.1533 Raman Activ -- 0.0001 0.1132 19.4703 Depolar (P) -- 0.7500 0.7500 0.3187 Depolar (U) -- 0.8571 0.8571 0.4833 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 -- 1162.5372 1188.5804 1198.4210 Red. masses -- 1.2216 1.2167 1.2362 Frc consts -- 0.9727 1.0127 1.0460 IR Inten -- 31.3932 0.0000 0.0000 Raman Activ -- 2.9715 5.3169 6.9064 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2608 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 -- 1218.9174 1396.6270 1403.2772 Red. masses -- 1.2697 1.4485 2.0923 Frc consts -- 1.1115 1.6647 2.4275 IR Inten -- 20.5004 3.5446 2.1076 Raman Activ -- 3.2677 7.0450 2.6143 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 -- 1417.8972 1423.5835 1582.9517 Red. masses -- 1.8747 1.3469 1.3351 Frc consts -- 2.2206 1.6083 1.9710 IR Inten -- 0.1067 0.0000 10.4255 Raman Activ -- 9.9140 8.8732 0.0180 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0951 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 B1 Frequencies -- 1599.6942 1671.4198 1687.1131 Red. masses -- 1.1983 1.2690 1.5069 Frc consts -- 1.8068 2.0887 2.5271 IR Inten -- 0.0000 0.5771 0.0569 Raman Activ -- 9.3426 3.5418 23.4482 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 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 A2 Frequencies -- 1687.1442 1747.5945 3301.6075 Red. masses -- 1.2400 2.8540 1.0591 Frc consts -- 2.0796 5.1354 6.8019 IR Inten -- 8.4734 0.0000 0.0000 Raman Activ -- 10.5109 22.2623 26.4418 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 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.03 0.00 0.02 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.26 -0.05 0.15 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.07 0.02 0.00 0.39 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.26 -0.05 -0.15 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.07 -0.02 0.00 -0.39 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 -0.26 0.05 -0.15 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.07 -0.02 0.00 0.39 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.07 0.02 0.00 -0.39 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 0.26 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.7759 3307.4434 3308.1381 Red. masses -- 1.0679 1.0811 1.0786 Frc consts -- 6.8592 6.9679 6.9545 IR Inten -- 0.0052 27.6939 31.3515 Raman Activ -- 19.3661 75.9476 3.4803 Depolar (P) -- 0.7500 0.7144 0.7500 Depolar (U) -- 0.8571 0.8334 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 -0.23 -0.05 0.14 0.15 0.03 -0.09 -0.14 -0.03 0.09 8 1 0.00 0.09 -0.49 0.00 -0.11 0.64 0.00 -0.08 0.46 9 1 0.00 0.09 0.49 0.00 0.11 0.64 0.00 -0.08 -0.46 10 1 0.01 0.00 0.22 0.00 0.00 0.07 0.02 0.00 0.33 11 1 0.23 -0.05 -0.14 0.15 -0.03 -0.09 0.14 -0.03 -0.09 12 1 -0.01 0.00 -0.22 0.00 0.00 0.07 -0.02 0.00 -0.33 13 1 0.23 -0.05 0.14 -0.15 0.03 -0.09 0.14 -0.03 0.09 14 1 0.01 0.00 -0.22 0.00 0.00 0.07 0.02 0.00 -0.33 15 1 -0.01 0.00 0.22 0.00 0.00 0.07 -0.02 0.00 0.33 16 1 -0.23 -0.05 -0.14 -0.15 -0.03 -0.09 -0.14 -0.03 -0.09 37 38 39 B1 A1 A2 Frequencies -- 3316.4051 3323.6169 3379.0537 Red. masses -- 1.0557 1.0648 1.1149 Frc consts -- 6.8412 6.9303 7.5004 IR Inten -- 30.4996 1.0836 0.0000 Raman Activ -- 0.1792 362.4764 24.0711 Depolar (P) -- 0.7500 0.0797 0.7500 Depolar (U) -- 0.8571 0.1477 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 0.26 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 0.03 0.00 0.30 11 1 -0.28 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.28 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.1882 3395.9598 3402.7943 Red. masses -- 1.1147 1.1139 1.1139 Frc consts -- 7.5173 7.5690 7.5993 IR Inten -- 1.7098 12.9240 39.9142 Raman Activ -- 36.0203 92.1002 98.8808 Depolar (P) -- 0.7500 0.7500 0.5908 Depolar (U) -- 0.8571 0.8571 0.7427 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 0.18 -0.32 -0.07 0.17 0.30 0.06 -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 -0.30 0.03 0.00 0.33 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.32 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.33 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.32 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.33 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.33 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.32 -0.07 -0.17 -0.30 -0.06 -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 -- 397.96796 480.14360 758.22469 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 3.75875 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398734.5 (Joules/Mol) 95.29982 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.15 549.74 568.59 635.85 661.08 (Kelvin) 662.19 711.59 1235.52 1245.72 1254.80 1275.37 1412.38 1562.01 1591.10 1611.07 1627.64 1670.17 1672.63 1710.10 1724.26 1753.75 2009.43 2019.00 2040.04 2048.22 2277.51 2301.60 2404.80 2427.38 2427.42 2514.40 4750.27 4750.51 4758.67 4759.67 4771.56 4781.94 4861.70 4867.65 4886.02 4895.86 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157497 Thermal correction to Enthalpy= 0.158441 Thermal correction to Gibbs Free Energy= 0.123682 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445306 Sum of electronic and thermal Enthalpies= -231.444362 Sum of electronic and thermal Free Energies= -231.479120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.553 73.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.053 15.592 8.930 Vibration 1 0.620 1.896 2.600 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 0.128942D-56 -56.889604 -130.993155 Total V=0 0.923779D+13 12.965568 29.854324 Vib (Bot) 0.647550D-69 -69.188727 -159.312931 Vib (Bot) 1 0.129932D+01 0.113716 0.261841 Vib (Bot) 2 0.472507D+00 -0.325591 -0.749702 Vib (Bot) 3 0.452592D+00 -0.344293 -0.792763 Vib (Bot) 4 0.390559D+00 -0.408313 -0.940175 Vib (Bot) 5 0.370339D+00 -0.431401 -0.993337 Vib (Bot) 6 0.369488D+00 -0.432400 -0.995638 Vib (Bot) 7 0.333904D+00 -0.476378 -1.096902 Vib (V=0) 0.463923D+01 0.666446 1.534548 Vib (V=0) 1 0.189220D+01 0.276968 0.637742 Vib (V=0) 2 0.118794D+01 0.074795 0.172222 Vib (V=0) 3 0.117442D+01 0.069823 0.160773 Vib (V=0) 4 0.113446D+01 0.054788 0.126155 Vib (V=0) 5 0.112221D+01 0.050076 0.115304 Vib (V=0) 6 0.112171D+01 0.049880 0.114853 Vib (V=0) 7 0.110124D+01 0.041883 0.096439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681279D+05 4.833325 11.129142 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068500 -0.000035740 0.000099043 2 6 -0.000040780 -0.000010162 -0.000025273 3 6 -0.000077850 0.000066018 0.000073213 4 6 -0.000087612 0.000062886 0.000064409 5 6 0.000028975 0.000012215 0.000037633 6 6 -0.000078262 -0.000038872 0.000090239 7 1 -0.000016381 0.000003830 0.000031858 8 1 0.000015416 -0.000000872 -0.000009015 9 1 0.000008103 -0.000003218 -0.000015609 10 1 0.000109161 0.000022229 -0.000100156 11 1 -0.000030552 -0.000000716 0.000019077 12 1 0.000082055 0.000013534 -0.000124600 13 1 -0.000016852 0.000008959 0.000030556 14 1 0.000088499 -0.000056600 -0.000106798 15 1 0.000115605 -0.000047904 -0.000082353 16 1 -0.000031024 0.000004413 0.000017776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124600 RMS 0.000058367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140771 RMS 0.000032890 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 --- -0.07805 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03119 0.03762 0.03992 Eigenvalues --- 0.04923 0.04995 0.05486 0.05884 0.06444 Eigenvalues --- 0.06456 0.06620 0.06643 0.06915 0.07536 Eigenvalues --- 0.08519 0.08743 0.10158 0.13076 0.13198 Eigenvalues --- 0.14247 0.16301 0.22102 0.38558 0.38616 Eigenvalues --- 0.38968 0.39054 0.39239 0.39587 0.39755 Eigenvalues --- 0.39793 0.39865 0.40156 0.40245 0.48020 Eigenvalues --- 0.48503 0.57776 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R4 R9 1 -0.55520 0.55520 0.14998 -0.14998 -0.14998 R1 D23 D4 D28 D10 1 0.14998 0.11742 -0.11742 0.11742 -0.11742 Angle between quadratic step and forces= 53.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021578 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R2 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R3 2.03037 -0.00014 0.00000 -0.00034 -0.00034 2.03003 R4 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R5 2.03401 0.00002 0.00000 0.00004 0.00004 2.03404 R6 4.04404 0.00002 0.00000 -0.00006 -0.00006 4.04398 R7 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R8 2.03037 -0.00014 0.00000 -0.00034 -0.00034 2.03003 R9 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R10 2.03037 -0.00014 0.00000 -0.00034 -0.00034 2.03003 R11 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R12 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R13 2.03401 0.00002 0.00000 0.00004 0.00004 2.03404 R14 2.03037 -0.00014 0.00000 -0.00034 -0.00034 2.03003 R15 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 R16 4.04404 0.00002 0.00000 -0.00006 -0.00006 4.04398 A1 2.08807 0.00001 0.00000 0.00003 0.00003 2.08810 A2 2.07410 0.00002 0.00000 0.00029 0.00029 2.07439 A3 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A4 2.12384 -0.00001 0.00000 -0.00005 -0.00005 2.12379 A5 2.04994 0.00001 0.00000 -0.00004 -0.00004 2.04989 A6 2.04994 0.00001 0.00000 -0.00004 -0.00004 2.04989 A7 1.80434 0.00000 0.00000 0.00007 0.00007 1.80442 A8 2.08807 0.00001 0.00000 0.00003 0.00003 2.08810 A9 2.07410 0.00002 0.00000 0.00029 0.00029 2.07439 A10 1.76423 -0.00001 0.00000 -0.00017 -0.00017 1.76406 A11 1.59489 0.00001 0.00000 0.00024 0.00024 1.59512 A12 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A13 1.80434 0.00000 0.00000 0.00007 0.00007 1.80442 A14 1.59489 0.00001 0.00000 0.00024 0.00024 1.59512 A15 1.76423 -0.00001 0.00000 -0.00017 -0.00017 1.76406 A16 2.07410 0.00002 0.00000 0.00029 0.00029 2.07439 A17 2.08807 0.00001 0.00000 0.00003 0.00003 2.08810 A18 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A19 2.12384 -0.00001 0.00000 -0.00005 -0.00005 2.12379 A20 2.04994 0.00001 0.00000 -0.00004 -0.00004 2.04989 A21 2.04994 0.00001 0.00000 -0.00004 -0.00004 2.04989 A22 2.07410 0.00002 0.00000 0.00029 0.00029 2.07439 A23 2.08807 0.00001 0.00000 0.00003 0.00003 2.08810 A24 2.00205 -0.00003 0.00000 -0.00040 -0.00040 2.00165 A25 1.80434 0.00000 0.00000 0.00007 0.00007 1.80442 A26 1.76423 -0.00001 0.00000 -0.00017 -0.00017 1.76406 A27 1.59489 0.00001 0.00000 0.00024 0.00024 1.59512 A28 1.80434 0.00000 0.00000 0.00007 0.00007 1.80442 A29 1.59489 0.00001 0.00000 0.00024 0.00024 1.59512 A30 1.76423 -0.00001 0.00000 -0.00017 -0.00017 1.76406 D1 3.07222 -0.00001 0.00000 -0.00027 -0.00027 3.07194 D2 0.30364 0.00000 0.00000 0.00015 0.00015 0.30379 D3 -0.60045 -0.00002 0.00000 -0.00055 -0.00055 -0.60100 D4 2.91416 -0.00001 0.00000 -0.00012 -0.00012 2.91404 D5 -1.13028 0.00000 0.00000 0.00013 0.00013 -1.13015 D6 -3.07222 0.00001 0.00000 0.00027 0.00027 -3.07194 D7 0.60045 0.00002 0.00000 0.00055 0.00055 0.60100 D8 1.63830 -0.00001 0.00000 -0.00030 -0.00030 1.63801 D9 -0.30364 0.00000 0.00000 -0.00015 -0.00015 -0.30379 D10 -2.91416 0.00001 0.00000 0.00012 0.00012 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09631 0.00002 0.00000 0.00038 0.00038 2.09669 D13 -2.17070 0.00000 0.00000 0.00001 0.00001 -2.17070 D14 2.17070 0.00000 0.00000 -0.00001 -0.00001 2.17070 D15 -2.01617 0.00002 0.00000 0.00037 0.00037 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09631 -0.00002 0.00000 -0.00038 -0.00038 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01617 -0.00002 0.00000 -0.00037 -0.00037 2.01580 D20 1.13028 0.00000 0.00000 -0.00013 -0.00013 1.13015 D21 -1.63830 0.00001 0.00000 0.00030 0.00030 -1.63801 D22 -0.60045 -0.00002 0.00000 -0.00055 -0.00055 -0.60100 D23 2.91416 -0.00001 0.00000 -0.00012 -0.00012 2.91404 D24 3.07222 -0.00001 0.00000 -0.00027 -0.00027 3.07194 D25 0.30364 0.00000 0.00000 0.00015 0.00015 0.30379 D26 0.60045 0.00002 0.00000 0.00055 0.00055 0.60100 D27 -3.07222 0.00001 0.00000 0.00027 0.00027 -3.07194 D28 -2.91416 0.00001 0.00000 0.00012 0.00012 -2.91404 D29 -0.30364 0.00000 0.00000 -0.00015 -0.00015 -0.30379 D30 1.13028 0.00000 0.00000 -0.00013 -0.00013 1.13015 D31 -1.63830 0.00001 0.00000 0.00030 0.00030 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09631 -0.00002 0.00000 -0.00038 -0.00038 -2.09669 D34 2.17070 0.00000 0.00000 -0.00001 -0.00001 2.17070 D35 -2.17070 0.00000 0.00000 0.00001 0.00001 -2.17070 D36 2.01617 -0.00002 0.00000 -0.00037 -0.00037 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09631 0.00002 0.00000 0.00038 0.00038 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01617 0.00002 0.00000 0.00037 0.00037 -2.01580 D41 -1.13028 0.00000 0.00000 0.00013 0.00013 -1.13015 D42 1.63830 -0.00001 0.00000 -0.00030 -0.00030 1.63801 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.056113D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.074 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0744 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0763 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.074 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0744 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0744 -DE/DX = -0.0001 ! ! R11 R(4,16) 1.074 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0763 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0744 -DE/DX = -0.0001 ! ! R15 R(6,11) 1.074 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6373 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8372 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7088 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6872 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4527 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4527 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3812 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6373 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8372 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0831 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3803 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7088 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3812 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3803 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0831 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8372 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6373 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7088 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6872 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4527 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4527 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8372 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6373 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7088 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3812 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0831 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3803 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3812 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3803 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0831 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0251 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3973 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4032 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.969 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.76 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0251 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4032 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8678 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3973 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.969 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1098 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3722 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3722 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.518 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1098 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.518 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.76 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8678 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4032 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.969 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0251 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3973 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4032 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0251 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.969 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3973 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.76 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8678 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1098 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3722 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3722 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.518 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1098 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.518 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.76 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP06|Freq|RHF|3-21G|C6H10|IR208|15-Feb-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boattsoptiniqs t2modangle||0,1|C,-0.8872664056,2.2169359772,-1.4617042118|C,-0.605065 7948,0.9075045196,-1.7995751439|C,-0.6732296287,-0.1124990922,-0.87040 83034|C,0.8727295444,0.3834409813,0.5237634968|C,1.4028108786,1.551626 6428,0.0111615722|C,0.6586927675,2.7128760507,-0.0675324115|H,-0.76211 83335,2.993001151,-2.1934352205|H,-0.0053012451,0.7397744529,-2.677457 0356|H,2.2590553377,1.466174729,-0.635422454|H,-0.0640142371,2.9183071 405,0.700509088|H,1.0821203493,3.584628591,-0.5302699771|H,-1.64736799 05,2.4103709734,-0.7273857693|H,-0.3853086954,-1.107946352,-1.15246459 6|H,-1.4201630346,-0.0623778691,-0.0997115782|H,0.1631907188,0.4455582 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006441,-0.00002897,-0.00001222,-0.00003763,0.00007826,0.00003887,-0.00 009024,0.00001638,-0.00000383,-0.00003186,-0.00001542,0.00000087,0.000 00901,-0.00000810,0.00000322,0.00001561,-0.00010916,-0.00002223,0.0001 0016,0.00003055,0.00000072,-0.00001908,-0.00008205,-0.00001353,0.00012 460,0.00001685,-0.00000896,-0.00003056,-0.00008850,0.00005660,0.000106 80,-0.00011561,0.00004790,0.00008235,0.00003102,-0.00000441,-0.0000177 8|||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 13:04:31 2011.