Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-1811.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=app_3.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.52257 0.47985 0. H -2.04934 1.44455 0. H -3.59582 0.47665 0. C -0.3172 -0.70862 0. H 0.02781 -1.24085 -0.87819 H 0.02781 -1.24085 0.87819 C 0.3172 0.70862 0. H -0.02781 1.24085 0.87819 H -0.02781 1.24085 -0.87819 C -1.82435 -0.6358 0. H -2.33446 -1.58415 0. C 1.82435 0.6358 0. C 2.52257 -0.47985 0. H 3.59582 -0.47665 0. H 2.04934 -1.44455 0. H 2.33446 1.58415 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,10) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0833 estimate D2E/DX2 ! ! R5 R(4,6) 1.0833 estimate D2E/DX2 ! ! R6 R(4,7) 1.5527 estimate D2E/DX2 ! ! R7 R(4,10) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0833 estimate D2E/DX2 ! ! R9 R(7,9) 1.0833 estimate D2E/DX2 ! ! R10 R(7,12) 1.5089 estimate D2E/DX2 ! ! R11 R(10,11) 1.0768 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,16) 1.0768 estimate D2E/DX2 ! ! R14 R(13,14) 1.0733 estimate D2E/DX2 ! ! R15 R(13,15) 1.0745 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3011 estimate D2E/DX2 ! ! A2 A(2,1,10) 121.8299 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.869 estimate D2E/DX2 ! ! A4 A(5,4,6) 108.3227 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.5609 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.9877 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.5609 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.9877 estimate D2E/DX2 ! ! A9 A(7,4,10) 111.3488 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.5609 estimate D2E/DX2 ! ! A11 A(4,7,9) 108.5609 estimate D2E/DX2 ! ! A12 A(4,7,12) 111.3488 estimate D2E/DX2 ! ! A13 A(8,7,9) 108.3227 estimate D2E/DX2 ! ! A14 A(8,7,12) 109.9877 estimate D2E/DX2 ! ! A15 A(9,7,12) 109.9877 estimate D2E/DX2 ! ! A16 A(1,10,4) 124.806 estimate D2E/DX2 ! ! A17 A(1,10,11) 119.6847 estimate D2E/DX2 ! ! A18 A(4,10,11) 115.5093 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.806 estimate D2E/DX2 ! ! A20 A(7,12,16) 115.5093 estimate D2E/DX2 ! ! A21 A(13,12,16) 119.6847 estimate D2E/DX2 ! ! A22 A(12,13,14) 121.869 estimate D2E/DX2 ! ! A23 A(12,13,15) 121.8299 estimate D2E/DX2 ! ! A24 A(14,13,15) 116.3011 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,10,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 62.4477 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -58.7762 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -62.4477 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 58.7762 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 58.7762 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -58.7762 estimate D2E/DX2 ! ! D13 D(10,4,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) -120.387 estimate D2E/DX2 ! ! D15 D(5,4,10,11) 59.613 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 120.387 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -59.613 estimate D2E/DX2 ! ! D18 D(7,4,10,1) 0.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(4,7,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(4,7,12,16) 180.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 120.387 estimate D2E/DX2 ! ! D23 D(8,7,12,16) -59.613 estimate D2E/DX2 ! ! D24 D(9,7,12,13) -120.387 estimate D2E/DX2 ! ! D25 D(9,7,12,16) 59.613 estimate D2E/DX2 ! ! D26 D(7,12,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,15) 0.0 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0 estimate D2E/DX2 ! ! D29 D(16,12,13,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522572 0.479851 0.000000 2 1 0 -2.049343 1.444550 0.000000 3 1 0 -3.595822 0.476647 0.000000 4 6 0 -0.317199 -0.708616 0.000000 5 1 0 0.027810 -1.240850 -0.878194 6 1 0 0.027810 -1.240850 0.878194 7 6 0 0.317199 0.708616 0.000000 8 1 0 -0.027810 1.240850 0.878194 9 1 0 -0.027810 1.240850 -0.878194 10 6 0 -1.824352 -0.635800 0.000000 11 1 0 -2.334457 -1.584148 0.000000 12 6 0 1.824352 0.635800 0.000000 13 6 0 2.522572 -0.479851 0.000000 14 1 0 3.595822 -0.476647 0.000000 15 1 0 2.049343 -1.444550 0.000000 16 1 0 2.334457 1.584148 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074518 0.000000 3 H 1.073255 1.824400 0.000000 4 C 2.505219 2.763411 3.486290 0.000000 5 H 3.199451 3.506731 4.105087 1.083296 0.000000 6 H 3.199451 3.506731 4.105087 1.083296 1.756388 7 C 2.848970 2.478329 3.919891 1.552741 2.157635 8 H 2.752123 2.213439 3.753124 2.157635 3.040860 9 H 2.752123 2.213439 3.753124 2.157635 2.482323 10 C 1.316126 2.092481 2.091805 1.508911 2.137245 11 H 2.072554 3.042088 2.416179 2.199066 2.543499 12 C 4.349720 3.957219 5.422510 2.528575 2.742372 13 C 5.135611 4.960415 6.192708 2.848970 2.752123 14 H 6.192708 5.963127 7.254552 3.919891 3.753124 15 H 4.960415 5.014590 5.963127 2.478329 2.213439 16 H 4.980984 4.386022 6.032808 3.505431 3.751328 6 7 8 9 10 6 H 0.000000 7 C 2.157635 0.000000 8 H 2.482323 1.083296 0.000000 9 H 3.040860 1.083296 1.756388 0.000000 10 C 2.137245 2.528575 2.742372 2.742372 0.000000 11 H 2.543499 3.505431 3.751328 3.751328 1.076834 12 C 2.742372 1.508911 2.137245 2.137245 3.863937 13 C 2.752123 2.505219 3.199451 3.199451 4.349720 14 H 3.753124 3.486290 4.105087 4.105087 5.422510 15 H 2.213439 2.763411 3.506731 3.506731 3.957219 16 H 3.751328 2.199066 2.543499 2.543499 4.714219 11 12 13 14 15 11 H 0.000000 12 C 4.714219 0.000000 13 C 4.980984 1.316126 0.000000 14 H 6.032808 2.091805 1.073255 0.000000 15 H 4.386022 2.092481 1.074518 1.824400 0.000000 16 H 5.642417 1.076834 2.072554 2.416179 3.042088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357560 2.542789 0.000000 2 1 0 -1.343972 2.116664 0.000000 3 1 0 -0.302569 3.614635 0.000000 4 6 0 0.723097 0.282634 0.000000 5 1 0 1.238062 -0.087658 0.878194 6 1 0 1.238062 -0.087658 -0.878194 7 6 0 -0.723097 -0.282634 0.000000 8 1 0 -1.238062 0.087658 -0.878194 9 1 0 -1.238062 0.087658 0.878194 10 6 0 0.723097 1.791545 0.000000 11 1 0 1.694956 2.255291 0.000000 12 6 0 -0.723097 -1.791545 0.000000 13 6 0 0.357560 -2.542789 0.000000 14 1 0 0.302569 -3.614635 0.000000 15 1 0 1.343972 -2.116664 0.000000 16 1 0 -1.694956 -2.255291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9154218 1.7816592 1.5610749 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4927454233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.67D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685956347 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17274 -11.17268 -11.16696 -11.16675 -11.15547 Alpha occ. eigenvalues -- -11.15544 -1.10501 -1.05085 -0.96493 -0.88866 Alpha occ. eigenvalues -- -0.76783 -0.72252 -0.66641 -0.63101 -0.62822 Alpha occ. eigenvalues -- -0.57658 -0.57232 -0.51627 -0.49387 -0.49101 Alpha occ. eigenvalues -- -0.45208 -0.37012 -0.35606 Alpha virt. eigenvalues -- 0.19005 0.19828 0.28380 0.28683 0.31529 Alpha virt. eigenvalues -- 0.31964 0.34130 0.34839 0.36944 0.38565 Alpha virt. eigenvalues -- 0.38737 0.39654 0.40719 0.52716 0.53947 Alpha virt. eigenvalues -- 0.59082 0.62681 0.89317 0.91494 0.93073 Alpha virt. eigenvalues -- 0.95361 0.99639 1.00139 1.06848 1.07517 Alpha virt. eigenvalues -- 1.09405 1.09805 1.11360 1.12018 1.13122 Alpha virt. eigenvalues -- 1.19812 1.25694 1.27914 1.32169 1.34159 Alpha virt. eigenvalues -- 1.36485 1.39490 1.40032 1.43371 1.46730 Alpha virt. eigenvalues -- 1.47960 1.52756 1.57579 1.62421 1.68480 Alpha virt. eigenvalues -- 1.74205 1.76039 2.01763 2.02854 2.21487 Alpha virt. eigenvalues -- 2.73411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220223 0.401714 0.396647 -0.076212 0.001053 0.001053 2 H 0.401714 0.466582 -0.021876 -0.003075 0.000069 0.000069 3 H 0.396647 -0.021876 0.462310 0.002639 -0.000050 -0.000050 4 C -0.076212 -0.003075 0.002639 5.448938 0.384456 0.384456 5 H 0.001053 0.000069 -0.000050 0.384456 0.503657 -0.028188 6 H 0.001053 0.000069 -0.000050 0.384456 -0.028188 0.503657 7 C -0.012496 -0.000480 0.000141 0.258872 -0.043828 -0.043828 8 H -0.000024 -0.000059 -0.000010 -0.043828 0.003329 -0.002933 9 H -0.000024 -0.000059 -0.000010 -0.043828 -0.002933 0.003329 10 C 0.545290 -0.053628 -0.049318 0.276355 -0.045642 -0.045642 11 H -0.042591 0.002153 -0.002424 -0.040368 -0.000698 -0.000698 12 C 0.000183 0.000134 -0.000001 -0.075680 0.000165 0.000165 13 C -0.000021 -0.000005 0.000000 -0.012496 -0.000024 -0.000024 14 H 0.000000 0.000000 0.000000 0.000141 -0.000010 -0.000010 15 H -0.000005 0.000000 0.000000 -0.000480 -0.000059 -0.000059 16 H 0.000004 0.000005 0.000000 0.002502 -0.000013 -0.000013 7 8 9 10 11 12 1 C -0.012496 -0.000024 -0.000024 0.545290 -0.042591 0.000183 2 H -0.000480 -0.000059 -0.000059 -0.053628 0.002153 0.000134 3 H 0.000141 -0.000010 -0.000010 -0.049318 -0.002424 -0.000001 4 C 0.258872 -0.043828 -0.043828 0.276355 -0.040368 -0.075680 5 H -0.043828 0.003329 -0.002933 -0.045642 -0.000698 0.000165 6 H -0.043828 -0.002933 0.003329 -0.045642 -0.000698 0.000165 7 C 5.448938 0.384456 0.384456 -0.075680 0.002502 0.276355 8 H 0.384456 0.503657 -0.028188 0.000165 -0.000013 -0.045642 9 H 0.384456 -0.028188 0.503657 0.000165 -0.000013 -0.045642 10 C -0.075680 0.000165 0.000165 5.240994 0.403829 0.003864 11 H 0.002502 -0.000013 -0.000013 0.403829 0.458033 -0.000044 12 C 0.276355 -0.045642 -0.045642 0.003864 -0.000044 5.240994 13 C -0.076212 0.001053 0.001053 0.000183 0.000004 0.545290 14 H 0.002639 -0.000050 -0.000050 -0.000001 0.000000 -0.049318 15 H -0.003075 0.000069 0.000069 0.000134 0.000005 -0.053628 16 H -0.040368 -0.000698 -0.000698 -0.000044 0.000000 0.403829 13 14 15 16 1 C -0.000021 0.000000 -0.000005 0.000004 2 H -0.000005 0.000000 0.000000 0.000005 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.012496 0.000141 -0.000480 0.002502 5 H -0.000024 -0.000010 -0.000059 -0.000013 6 H -0.000024 -0.000010 -0.000059 -0.000013 7 C -0.076212 0.002639 -0.003075 -0.040368 8 H 0.001053 -0.000050 0.000069 -0.000698 9 H 0.001053 -0.000050 0.000069 -0.000698 10 C 0.000183 -0.000001 0.000134 -0.000044 11 H 0.000004 0.000000 0.000005 0.000000 12 C 0.545290 -0.049318 -0.053628 0.403829 13 C 5.220223 0.396647 0.401714 -0.042591 14 H 0.396647 0.462310 -0.021876 -0.002424 15 H 0.401714 -0.021876 0.466582 0.002153 16 H -0.042591 -0.002424 0.002153 0.458033 Mulliken charges: 1 1 C -0.434794 2 H 0.208456 3 H 0.212001 4 C -0.462392 5 H 0.228716 6 H 0.228716 7 C -0.462392 8 H 0.228716 9 H 0.228716 10 C -0.201023 11 H 0.220320 12 C -0.201023 13 C -0.434794 14 H 0.212001 15 H 0.208456 16 H 0.220320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014336 4 C -0.004960 7 C -0.004960 10 C 0.019296 12 C 0.019296 13 C -0.014336 Electronic spatial extent (au): = 783.8810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9968 YY= -38.4698 ZZ= -42.2988 XY= 0.1377 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9250 YY= 0.4520 ZZ= -3.3770 XY= 0.1377 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.3492 YYYY= -789.9116 ZZZZ= -56.5714 XXXY= -11.2040 XXXZ= 0.0000 YYYX= -15.8442 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -161.4716 XXZZ= -38.8382 YYZZ= -174.2496 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.6759 N-N= 2.194927454233D+02 E-N=-9.771931103968D+02 KE= 2.313232639666D+02 Symmetry AG KE= 1.131311295596D+02 Symmetry BG KE= 3.998150031382D+00 Symmetry AU KE= 3.823692976687D+00 Symmetry BU KE= 1.103702913989D+02 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 -0.002541209 0.001169878 0.000000000 2 1 -0.004406840 -0.001464369 0.000000000 3 1 0.000091919 -0.000506149 0.000000000 4 6 -0.003699756 0.017175863 0.000000000 5 1 -0.001660569 -0.002371347 -0.000150484 6 1 -0.001660569 -0.002371347 0.000150484 7 6 0.003699756 -0.017175863 0.000000000 8 1 0.001660569 0.002371347 0.000150484 9 1 0.001660569 0.002371347 -0.000150484 10 6 -0.002174162 -0.003448063 0.000000000 11 1 -0.000410490 0.000576783 0.000000000 12 6 0.002174162 0.003448063 0.000000000 13 6 0.002541209 -0.001169878 0.000000000 14 1 -0.000091919 0.000506149 0.000000000 15 1 0.004406840 0.001464369 0.000000000 16 1 0.000410490 -0.000576783 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017175863 RMS 0.003938476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021323523 RMS 0.005830492 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04237 Eigenvalues --- 0.04237 0.05478 0.05478 0.09057 0.09057 Eigenvalues --- 0.12658 0.12658 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35599 0.35599 0.35599 0.35599 0.36380 Eigenvalues --- 0.36380 0.36665 0.36665 0.36822 0.36822 Eigenvalues --- 0.62906 0.62906 RFO step: Lambda=-1.06931284D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13090626 RMS(Int)= 0.00299071 Iteration 2 RMS(Cart)= 0.00372997 RMS(Int)= 0.00059887 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00059887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059887 ClnCor: largest displacement from symmetrization is 2.35D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 -0.00326 0.00000 -0.00863 -0.00863 2.02192 R2 2.02816 -0.00009 0.00000 -0.00024 -0.00024 2.02792 R3 2.48712 0.00296 0.00000 0.00462 0.00462 2.49174 R4 2.04713 0.00076 0.00000 0.00207 0.00207 2.04920 R5 2.04713 0.00076 0.00000 0.00207 0.00207 2.04920 R6 2.93426 -0.00127 0.00000 -0.00446 -0.00446 2.92979 R7 2.85143 0.00925 0.00000 0.02844 0.02844 2.87987 R8 2.04713 0.00076 0.00000 0.00207 0.00207 2.04920 R9 2.04713 0.00076 0.00000 0.00207 0.00207 2.04920 R10 2.85143 0.00925 0.00000 0.02844 0.02844 2.87987 R11 2.03492 -0.00031 0.00000 -0.00084 -0.00084 2.03408 R12 2.48712 0.00296 0.00000 0.00462 0.00462 2.49174 R13 2.03492 -0.00031 0.00000 -0.00084 -0.00084 2.03408 R14 2.02816 -0.00009 0.00000 -0.00024 -0.00024 2.02792 R15 2.03055 -0.00326 0.00000 -0.00863 -0.00863 2.02192 A1 2.02984 -0.00190 0.00000 -0.01113 -0.01113 2.01871 A2 2.12633 0.00483 0.00000 0.02827 0.02827 2.15460 A3 2.12702 -0.00293 0.00000 -0.01714 -0.01714 2.10987 A4 1.89059 0.00204 0.00000 -0.02053 -0.02180 1.86879 A5 1.89474 -0.00405 0.00000 -0.00340 -0.00303 1.89172 A6 1.91965 -0.00781 0.00000 -0.03804 -0.03948 1.88017 A7 1.89474 -0.00405 0.00000 -0.00340 -0.00303 1.89172 A8 1.91965 -0.00781 0.00000 -0.03804 -0.03948 1.88017 A9 1.94340 0.02132 0.00000 0.10118 0.10082 2.04422 A10 1.89474 -0.00405 0.00000 -0.00340 -0.00303 1.89172 A11 1.89474 -0.00405 0.00000 -0.00340 -0.00303 1.89172 A12 1.94340 0.02132 0.00000 0.10118 0.10082 2.04422 A13 1.89059 0.00204 0.00000 -0.02053 -0.02180 1.86879 A14 1.91965 -0.00781 0.00000 -0.03804 -0.03948 1.88017 A15 1.91965 -0.00781 0.00000 -0.03804 -0.03948 1.88017 A16 2.17828 0.01508 0.00000 0.06536 0.06536 2.24363 A17 2.08889 -0.00818 0.00000 -0.03646 -0.03646 2.05243 A18 2.01602 -0.00689 0.00000 -0.02890 -0.02890 1.98712 A19 2.17828 0.01508 0.00000 0.06536 0.06536 2.24363 A20 2.01602 -0.00689 0.00000 -0.02890 -0.02890 1.98712 A21 2.08889 -0.00818 0.00000 -0.03646 -0.03646 2.05243 A22 2.12702 -0.00293 0.00000 -0.01714 -0.01714 2.10987 A23 2.12633 0.00483 0.00000 0.02827 0.02827 2.15460 A24 2.02984 -0.00190 0.00000 -0.01113 -0.01113 2.01871 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.08992 0.00206 0.00000 0.02823 0.02912 1.11904 D7 -1.02584 0.00103 0.00000 0.01411 0.01456 -1.01128 D8 -1.08992 -0.00206 0.00000 -0.02823 -0.02912 -1.11904 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.02584 -0.00103 0.00000 -0.01411 -0.01456 1.01128 D11 1.02584 -0.00103 0.00000 -0.01411 -0.01456 1.01128 D12 -1.02584 0.00103 0.00000 0.01411 0.01456 -1.01128 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.10115 -0.00359 0.00000 -0.03624 -0.03514 -2.13629 D15 1.04044 -0.00359 0.00000 -0.03624 -0.03514 1.00530 D16 2.10115 0.00359 0.00000 0.03624 0.03514 2.13629 D17 -1.04044 0.00359 0.00000 0.03624 0.03514 -1.00530 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.10115 0.00359 0.00000 0.03624 0.03514 2.13629 D23 -1.04044 0.00359 0.00000 0.03624 0.03514 -1.00530 D24 -2.10115 -0.00359 0.00000 -0.03624 -0.03514 -2.13629 D25 1.04044 -0.00359 0.00000 -0.03624 -0.03514 1.00530 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021324 0.000450 NO RMS Force 0.005830 0.000300 NO Maximum Displacement 0.459496 0.001800 NO RMS Displacement 0.130871 0.001200 NO Predicted change in Energy=-5.621423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677047 0.485063 0.000000 2 1 0 -2.292497 1.483522 0.000000 3 1 0 -3.746719 0.399003 0.000000 4 6 0 -0.389814 -0.670048 0.000000 5 1 0 -0.089719 -1.240372 -0.872110 6 1 0 -0.089719 -1.240372 0.872110 7 6 0 0.389814 0.670048 0.000000 8 1 0 0.089719 1.240372 0.872110 9 1 0 0.089719 1.240372 -0.872110 10 6 0 -1.911598 -0.588587 0.000000 11 1 0 -2.398894 -1.548358 0.000000 12 6 0 1.911598 0.588587 0.000000 13 6 0 2.677047 -0.485063 0.000000 14 1 0 3.746719 -0.399003 0.000000 15 1 0 2.292497 -1.483522 0.000000 16 1 0 2.398894 1.548358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069953 0.000000 3 H 1.073129 1.814096 0.000000 4 C 2.562365 2.873686 3.523022 0.000000 5 H 3.229856 3.610043 4.101436 1.084390 0.000000 6 H 3.229856 3.610043 4.101436 1.084390 1.744219 7 C 3.072435 2.802951 4.145404 1.550380 2.154120 8 H 2.997676 2.548461 4.023274 2.154120 3.037860 9 H 2.997676 2.548461 4.023274 2.154120 2.487225 10 C 1.318574 2.106827 2.083987 1.523963 2.122414 11 H 2.052357 3.033747 2.368301 2.192676 2.487512 12 C 4.589813 4.298294 5.661493 2.623101 2.847971 13 C 5.441274 5.345250 6.484315 3.072435 2.997676 14 H 6.484315 6.325823 7.535810 4.145404 4.023274 15 H 5.345250 5.461275 6.325823 2.802951 2.548461 16 H 5.186113 4.691839 6.252166 3.563456 3.838070 6 7 8 9 10 6 H 0.000000 7 C 2.154120 0.000000 8 H 2.487225 1.084390 0.000000 9 H 3.037860 1.084390 1.744219 0.000000 10 C 2.122414 2.623101 2.847971 2.847971 0.000000 11 H 2.487512 3.563456 3.838070 3.838070 1.076391 12 C 2.847971 1.523963 2.122414 2.122414 4.000321 13 C 2.997676 2.562365 3.229856 3.229856 4.589813 14 H 4.023274 3.523022 4.101436 4.101436 5.661493 15 H 2.548461 2.873686 3.610043 3.610043 4.298294 16 H 3.838070 2.192676 2.487512 2.487512 4.811120 11 12 13 14 15 11 H 0.000000 12 C 4.811120 0.000000 13 C 5.186113 1.318574 0.000000 14 H 6.252166 2.083987 1.073129 0.000000 15 H 4.691839 2.106827 1.069953 1.814096 0.000000 16 H 5.710378 1.076391 2.052357 2.368301 3.033747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341272 2.699148 0.000000 2 1 0 -1.358859 2.368520 0.000000 3 1 0 -0.198156 3.762691 0.000000 4 6 0 0.689927 0.353440 0.000000 5 1 0 1.243395 0.023288 0.872110 6 1 0 1.243395 0.023288 -0.872110 7 6 0 -0.689927 -0.353440 0.000000 8 1 0 -1.243395 -0.023288 -0.872110 9 1 0 -1.243395 -0.023288 0.872110 10 6 0 0.689927 1.877403 0.000000 11 1 0 1.674374 2.312699 0.000000 12 6 0 -0.689927 -1.877403 0.000000 13 6 0 0.341272 -2.699148 0.000000 14 1 0 0.198156 -3.762691 0.000000 15 1 0 1.358859 -2.368520 0.000000 16 1 0 -1.674374 -2.312699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5928406 1.5945937 1.4260346 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9123206640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 Initial guess from the checkpoint file: "app_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000991 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687540969 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0021 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 0.003355510 -0.002181401 0.000000000 2 1 0.002309239 0.001870594 0.000000000 3 1 -0.000282107 -0.000270093 0.000000000 4 6 0.005666393 0.002165231 0.000000000 5 1 0.000629335 -0.002157779 -0.000715400 6 1 0.000629335 -0.002157779 0.000715400 7 6 -0.005666393 -0.002165231 0.000000000 8 1 -0.000629335 0.002157779 0.000715400 9 1 -0.000629335 0.002157779 -0.000715400 10 6 0.002015987 0.005271065 0.000000000 11 1 0.001886076 -0.001436356 0.000000000 12 6 -0.002015987 -0.005271065 0.000000000 13 6 -0.003355510 0.002181401 0.000000000 14 1 0.000282107 0.000270093 0.000000000 15 1 -0.002309239 -0.001870594 0.000000000 16 1 -0.001886076 0.001436356 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005666393 RMS 0.002144712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013673024 RMS 0.003859058 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-03 DEPred=-5.62D-03 R= 2.82D-01 Trust test= 2.82D-01 RLast= 2.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00648 0.01707 0.01707 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.03625 Eigenvalues --- 0.03625 0.05288 0.05367 0.09698 0.10040 Eigenvalues --- 0.13274 0.13274 0.15853 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.21849 0.22000 Eigenvalues --- 0.22056 0.25775 0.29307 0.31460 0.35245 Eigenvalues --- 0.35599 0.35599 0.35599 0.36315 0.36380 Eigenvalues --- 0.36406 0.36665 0.36820 0.36822 0.42081 Eigenvalues --- 0.62906 0.63554 RFO step: Lambda=-2.77283835D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.42858. Iteration 1 RMS(Cart)= 0.05364518 RMS(Int)= 0.00047934 Iteration 2 RMS(Cart)= 0.00061752 RMS(Int)= 0.00021901 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021901 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02192 0.00258 0.00370 0.00047 0.00417 2.02609 R2 2.02792 0.00030 0.00010 0.00037 0.00047 2.02839 R3 2.49174 -0.00360 -0.00198 -0.00127 -0.00325 2.48849 R4 2.04920 0.00188 -0.00089 0.00386 0.00298 2.05218 R5 2.04920 0.00188 -0.00089 0.00386 0.00298 2.05218 R6 2.92979 -0.00911 0.00191 -0.02069 -0.01878 2.91102 R7 2.87987 -0.00910 -0.01219 -0.00508 -0.01727 2.86261 R8 2.04920 0.00188 -0.00089 0.00386 0.00298 2.05218 R9 2.04920 0.00188 -0.00089 0.00386 0.00298 2.05218 R10 2.87987 -0.00910 -0.01219 -0.00508 -0.01727 2.86261 R11 2.03408 0.00043 0.00036 0.00033 0.00069 2.03477 R12 2.49174 -0.00360 -0.00198 -0.00127 -0.00325 2.48849 R13 2.03408 0.00043 0.00036 0.00033 0.00069 2.03477 R14 2.02792 0.00030 0.00010 0.00037 0.00047 2.02839 R15 2.02192 0.00258 0.00370 0.00047 0.00417 2.02609 A1 2.01871 0.00117 0.00477 0.00032 0.00509 2.02380 A2 2.15460 -0.00183 -0.01212 0.00321 -0.00890 2.14570 A3 2.10987 0.00067 0.00735 -0.00353 0.00381 2.11369 A4 1.86879 -0.00250 0.00934 -0.00004 0.00966 1.87845 A5 1.89172 0.00436 0.00130 0.00702 0.00808 1.89980 A6 1.88017 0.00404 0.01692 -0.00608 0.01135 1.89152 A7 1.89172 0.00436 0.00130 0.00702 0.00808 1.89980 A8 1.88017 0.00404 0.01692 -0.00608 0.01135 1.89152 A9 2.04422 -0.01367 -0.04321 -0.00184 -0.04496 1.99926 A10 1.89172 0.00436 0.00130 0.00702 0.00808 1.89980 A11 1.89172 0.00436 0.00130 0.00702 0.00808 1.89980 A12 2.04422 -0.01367 -0.04321 -0.00184 -0.04496 1.99926 A13 1.86879 -0.00250 0.00934 -0.00004 0.00966 1.87845 A14 1.88017 0.00404 0.01692 -0.00608 0.01135 1.89152 A15 1.88017 0.00404 0.01692 -0.00608 0.01135 1.89152 A16 2.24363 -0.00680 -0.02801 0.00694 -0.02107 2.22256 A17 2.05243 0.00577 0.01563 0.00367 0.01930 2.07173 A18 1.98712 0.00103 0.01238 -0.01061 0.00177 1.98889 A19 2.24363 -0.00680 -0.02801 0.00694 -0.02107 2.22256 A20 1.98712 0.00103 0.01238 -0.01061 0.00177 1.98889 A21 2.05243 0.00577 0.01563 0.00367 0.01930 2.07173 A22 2.10987 0.00067 0.00735 -0.00353 0.00381 2.11369 A23 2.15460 -0.00183 -0.01212 0.00321 -0.00890 2.14570 A24 2.01871 0.00117 0.00477 0.00032 0.00509 2.02380 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11904 -0.00167 -0.01248 -0.00741 -0.02027 1.09878 D7 -1.01128 -0.00084 -0.00624 -0.00370 -0.01013 -1.02141 D8 -1.11904 0.00167 0.01248 0.00741 0.02027 -1.09878 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01128 0.00084 0.00624 0.00370 0.01013 1.02141 D11 1.01128 0.00084 0.00624 0.00370 0.01013 1.02141 D12 -1.01128 -0.00084 -0.00624 -0.00370 -0.01013 -1.02141 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.13629 0.00058 0.01506 -0.00308 0.01157 -2.12472 D15 1.00530 0.00058 0.01506 -0.00308 0.01157 1.01687 D16 2.13629 -0.00058 -0.01506 0.00308 -0.01157 2.12472 D17 -1.00530 -0.00058 -0.01506 0.00308 -0.01157 -1.01687 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.13629 -0.00058 -0.01506 0.00308 -0.01157 2.12472 D23 -1.00530 -0.00058 -0.01506 0.00308 -0.01157 -1.01687 D24 -2.13629 0.00058 0.01506 -0.00308 0.01157 -2.12472 D25 1.00530 0.00058 0.01506 -0.00308 0.01157 1.01687 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013673 0.000450 NO RMS Force 0.003859 0.000300 NO Maximum Displacement 0.181423 0.001800 NO RMS Displacement 0.053866 0.001200 NO Predicted change in Energy=-1.131567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611447 0.486070 0.000000 2 1 0 -2.196492 1.474674 0.000000 3 1 0 -3.683168 0.426422 0.000000 4 6 0 -0.356861 -0.682563 0.000000 5 1 0 -0.043866 -1.242143 -0.876484 6 1 0 -0.043866 -1.242143 0.876484 7 6 0 0.356861 0.682563 0.000000 8 1 0 0.043866 1.242143 0.876484 9 1 0 0.043866 1.242143 -0.876484 10 6 0 -1.869538 -0.601896 0.000000 11 1 0 -2.358502 -1.561225 0.000000 12 6 0 1.869538 0.601896 0.000000 13 6 0 2.611447 -0.486070 0.000000 14 1 0 3.683168 -0.426422 0.000000 15 1 0 2.196492 -1.474674 0.000000 16 1 0 2.358502 1.561225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072159 0.000000 3 H 1.073380 1.819076 0.000000 4 C 2.539461 2.835122 3.506303 0.000000 5 H 3.216741 3.575349 4.098397 1.085965 0.000000 6 H 3.216741 3.575349 4.098397 1.085965 1.752969 7 C 2.974805 2.673398 4.048141 1.540445 2.152510 8 H 2.896646 2.416919 3.914640 2.152510 3.041755 9 H 2.896646 2.416919 3.914640 2.152510 2.485834 10 C 1.316852 2.102152 2.084872 1.514826 2.123963 11 H 2.062862 3.040219 2.388615 2.186004 2.495512 12 C 4.482482 4.158647 5.555478 2.570348 2.798181 13 C 5.312597 5.192379 6.360411 2.974805 2.896646 14 H 6.360411 6.179367 7.415541 4.048141 3.914640 15 H 5.192379 5.291216 6.179367 2.673398 2.416919 16 H 5.084914 4.555816 6.147321 3.522469 3.794531 6 7 8 9 10 6 H 0.000000 7 C 2.152510 0.000000 8 H 2.485834 1.085965 0.000000 9 H 3.041755 1.085965 1.752969 0.000000 10 C 2.123963 2.570348 2.798181 2.798181 0.000000 11 H 2.495512 3.522469 3.794531 3.794531 1.076754 12 C 2.798181 1.514826 2.123963 2.123963 3.928079 13 C 2.896646 2.539461 3.216741 3.216741 4.482482 14 H 3.914640 3.506303 4.098397 4.098397 5.555478 15 H 2.416919 2.835122 3.575349 3.575349 4.158647 16 H 3.794531 2.186004 2.495512 2.495512 4.749254 11 12 13 14 15 11 H 0.000000 12 C 4.749254 0.000000 13 C 5.084914 1.316852 0.000000 14 H 6.147321 2.084872 1.073380 0.000000 15 H 4.555816 2.102152 1.072159 1.819076 0.000000 16 H 5.656839 1.076754 2.062862 2.388615 3.040219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346317 2.633626 0.000000 2 1 0 -1.355615 2.271905 0.000000 3 1 0 -0.229682 3.700650 0.000000 4 6 0 0.700598 0.320007 0.000000 5 1 0 1.242716 -0.022343 0.876484 6 1 0 1.242716 -0.022343 -0.876484 7 6 0 -0.700598 -0.320007 0.000000 8 1 0 -1.242716 0.022343 -0.876484 9 1 0 -1.242716 0.022343 0.876484 10 6 0 0.700598 1.834833 0.000000 11 1 0 1.684604 2.272018 0.000000 12 6 0 -0.700598 -1.834833 0.000000 13 6 0 0.346317 -2.633626 0.000000 14 1 0 0.229682 -3.700650 0.000000 15 1 0 1.355615 -2.271905 0.000000 16 1 0 -1.684604 -2.272018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3502487 1.6734518 1.4849681 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0510418604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 Initial guess from the checkpoint file: "app_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000935 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688994450 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 0.000570045 -0.000499996 0.000000000 2 1 0.000172902 0.000247948 0.000000000 3 1 -0.000009833 -0.000023907 0.000000000 4 6 0.000321974 0.004894311 0.000000000 5 1 0.000147315 -0.001383398 0.000679909 6 1 0.000147315 -0.001383398 -0.000679909 7 6 -0.000321974 -0.004894311 0.000000000 8 1 -0.000147315 0.001383398 -0.000679909 9 1 -0.000147315 0.001383398 0.000679909 10 6 -0.000110805 -0.000544954 0.000000000 11 1 -0.000217429 -0.000044747 0.000000000 12 6 0.000110805 0.000544954 0.000000000 13 6 -0.000570045 0.000499996 0.000000000 14 1 0.000009833 0.000023907 0.000000000 15 1 -0.000172902 -0.000247948 0.000000000 16 1 0.000217429 0.000044747 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894311 RMS 0.001115777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591524 RMS 0.000462001 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-03 DEPred=-1.13D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0344D-01 Trust test= 1.28D+00 RLast= 1.01D-01 DXMaxT set to 3.03D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00648 0.01719 0.01719 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.03888 Eigenvalues --- 0.03888 0.05340 0.05430 0.09244 0.09633 Eigenvalues --- 0.13011 0.13011 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.21901 0.22000 Eigenvalues --- 0.22024 0.25236 0.28145 0.31460 0.34918 Eigenvalues --- 0.35599 0.35599 0.35599 0.36194 0.36378 Eigenvalues --- 0.36380 0.36665 0.36819 0.36822 0.38171 Eigenvalues --- 0.62906 0.63121 RFO step: Lambda=-1.35781405D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00894. Iteration 1 RMS(Cart)= 0.00423608 RMS(Int)= 0.00002162 Iteration 2 RMS(Cart)= 0.00002203 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001022 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02609 0.00030 0.00004 0.00074 0.00078 2.02686 R2 2.02839 0.00001 0.00000 0.00003 0.00004 2.02843 R3 2.48849 -0.00064 -0.00003 -0.00101 -0.00104 2.48745 R4 2.05218 0.00021 0.00003 0.00066 0.00069 2.05287 R5 2.05218 0.00021 0.00003 0.00066 0.00069 2.05287 R6 2.91102 -0.00159 -0.00017 -0.00623 -0.00640 2.90462 R7 2.86261 -0.00045 -0.00015 -0.00123 -0.00138 2.86122 R8 2.05218 0.00021 0.00003 0.00066 0.00069 2.05287 R9 2.05218 0.00021 0.00003 0.00066 0.00069 2.05287 R10 2.86261 -0.00045 -0.00015 -0.00123 -0.00138 2.86122 R11 2.03477 0.00014 0.00001 0.00039 0.00039 2.03516 R12 2.48849 -0.00064 -0.00003 -0.00101 -0.00104 2.48745 R13 2.03477 0.00014 0.00001 0.00039 0.00039 2.03516 R14 2.02839 0.00001 0.00000 0.00003 0.00004 2.02843 R15 2.02609 0.00030 0.00004 0.00074 0.00078 2.02686 A1 2.02380 0.00006 0.00005 0.00028 0.00032 2.02412 A2 2.14570 -0.00007 -0.00008 -0.00016 -0.00024 2.14546 A3 2.11369 0.00001 0.00003 -0.00012 -0.00009 2.11360 A4 1.87845 -0.00094 0.00009 -0.01519 -0.01512 1.86333 A5 1.89980 0.00067 0.00007 0.00670 0.00677 1.90657 A6 1.89152 -0.00019 0.00010 -0.00152 -0.00145 1.89006 A7 1.89980 0.00067 0.00007 0.00670 0.00677 1.90657 A8 1.89152 -0.00019 0.00010 -0.00152 -0.00145 1.89006 A9 1.99926 -0.00009 -0.00040 0.00342 0.00299 2.00225 A10 1.89980 0.00067 0.00007 0.00670 0.00677 1.90657 A11 1.89980 0.00067 0.00007 0.00670 0.00677 1.90657 A12 1.99926 -0.00009 -0.00040 0.00342 0.00299 2.00225 A13 1.87845 -0.00094 0.00009 -0.01519 -0.01512 1.86333 A14 1.89152 -0.00019 0.00010 -0.00152 -0.00145 1.89006 A15 1.89152 -0.00019 0.00010 -0.00152 -0.00145 1.89006 A16 2.22256 -0.00092 -0.00019 -0.00356 -0.00375 2.21882 A17 2.07173 0.00028 0.00017 0.00069 0.00086 2.07259 A18 1.98889 0.00064 0.00002 0.00287 0.00288 1.99178 A19 2.22256 -0.00092 -0.00019 -0.00356 -0.00375 2.21882 A20 1.98889 0.00064 0.00002 0.00287 0.00288 1.99178 A21 2.07173 0.00028 0.00017 0.00069 0.00086 2.07259 A22 2.11369 0.00001 0.00003 -0.00012 -0.00009 2.11360 A23 2.14570 -0.00007 -0.00008 -0.00016 -0.00024 2.14546 A24 2.02380 0.00006 0.00005 0.00028 0.00032 2.02412 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09878 0.00038 -0.00018 0.01068 0.01052 1.10929 D7 -1.02141 0.00019 -0.00009 0.00534 0.00526 -1.01615 D8 -1.09878 -0.00038 0.00018 -0.01068 -0.01052 -1.10929 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.02141 -0.00019 0.00009 -0.00534 -0.00526 1.01615 D11 1.02141 -0.00019 0.00009 -0.00534 -0.00526 1.01615 D12 -1.02141 0.00019 -0.00009 0.00534 0.00526 -1.01615 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.12472 -0.00066 0.00010 -0.00980 -0.00969 -2.13441 D15 1.01687 -0.00066 0.00010 -0.00980 -0.00969 1.00719 D16 2.12472 0.00066 -0.00010 0.00980 0.00969 2.13441 D17 -1.01687 0.00066 -0.00010 0.00980 0.00969 -1.00719 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.12472 0.00066 -0.00010 0.00980 0.00969 2.13441 D23 -1.01687 0.00066 -0.00010 0.00980 0.00969 -1.00719 D24 -2.12472 -0.00066 0.00010 -0.00980 -0.00969 -2.13441 D25 1.01687 -0.00066 0.00010 -0.00980 -0.00969 1.00719 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.012020 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-6.764823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608664 0.485134 0.000000 2 1 0 -2.191805 1.473382 0.000000 3 1 0 -3.680489 0.427029 0.000000 4 6 0 -0.356606 -0.680786 0.000000 5 1 0 -0.044206 -1.248503 -0.871903 6 1 0 -0.044206 -1.248503 0.871903 7 6 0 0.356606 0.680786 0.000000 8 1 0 0.044206 1.248503 0.871903 9 1 0 0.044206 1.248503 -0.871903 10 6 0 -1.868727 -0.603512 0.000000 11 1 0 -2.358423 -1.562700 0.000000 12 6 0 1.868727 0.603512 0.000000 13 6 0 2.608664 -0.485134 0.000000 14 1 0 3.680489 -0.427029 0.000000 15 1 0 2.191805 -1.473382 0.000000 16 1 0 2.358423 1.562700 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072570 0.000000 3 H 1.073399 1.819625 0.000000 4 C 2.535968 2.829911 3.503634 0.000000 5 H 3.215922 3.575061 4.097582 1.086329 0.000000 6 H 3.215922 3.575061 4.097582 1.086329 1.743807 7 C 2.971717 2.668821 4.045062 1.537059 2.154768 8 H 2.894938 2.410505 3.912594 2.154768 3.046920 9 H 2.894938 2.410505 3.912594 2.154768 2.498571 10 C 1.316304 2.101873 2.084346 1.514094 2.122523 11 H 2.063066 3.040651 2.388908 2.187474 2.492897 12 C 4.478955 4.152661 5.552022 2.569344 2.801694 13 C 5.306781 5.184620 6.354957 2.971717 2.894938 14 H 6.354957 6.172147 7.410359 4.045062 3.912594 15 H 5.184620 5.281994 6.172147 2.668821 2.410505 16 H 5.082628 4.551105 6.144771 3.522019 3.799435 6 7 8 9 10 6 H 0.000000 7 C 2.154768 0.000000 8 H 2.498571 1.086329 0.000000 9 H 3.046920 1.086329 1.743807 0.000000 10 C 2.122523 2.569344 2.801694 2.801694 0.000000 11 H 2.492897 3.522019 3.799435 3.799435 1.076961 12 C 2.801694 1.514094 2.122523 2.122523 3.927527 13 C 2.894938 2.535968 3.215922 3.215922 4.478955 14 H 3.912594 3.503634 4.097582 4.097582 5.552022 15 H 2.410505 2.829911 3.575061 3.575061 4.152661 16 H 3.799435 2.187474 2.492897 2.492897 4.749871 11 12 13 14 15 11 H 0.000000 12 C 4.749871 0.000000 13 C 5.082628 1.316304 0.000000 14 H 6.144771 2.084346 1.073399 0.000000 15 H 4.551105 2.101873 1.072570 1.819625 0.000000 16 H 5.658336 1.076961 2.063066 2.388908 3.040651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351363 2.630024 0.000000 2 1 0 -1.359599 2.264146 0.000000 3 1 0 -0.238632 3.697487 0.000000 4 6 0 0.698099 0.321396 0.000000 5 1 0 1.249132 -0.019571 0.871903 6 1 0 1.249132 -0.019571 -0.871903 7 6 0 -0.698099 -0.321396 0.000000 8 1 0 -1.249132 0.019571 -0.871903 9 1 0 -1.249132 0.019571 0.871903 10 6 0 0.698099 1.835490 0.000000 11 1 0 1.681030 2.275595 0.000000 12 6 0 -0.698099 -1.835490 0.000000 13 6 0 0.351363 -2.630024 0.000000 14 1 0 0.238632 -3.697487 0.000000 15 1 0 1.359599 -2.264146 0.000000 16 1 0 -1.681030 -2.275595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3501264 1.6764465 1.4870410 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1615898895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 Initial guess from the checkpoint file: "app_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001006 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689067196 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000141070 0.000179690 0.000000000 2 1 -0.000024616 -0.000051774 0.000000000 3 1 -0.000017066 0.000071996 0.000000000 4 6 0.000052553 0.001416083 0.000000000 5 1 0.000156132 -0.000127066 -0.000145400 6 1 0.000156132 -0.000127066 0.000145400 7 6 -0.000052553 -0.001416083 0.000000000 8 1 -0.000156132 0.000127066 0.000145400 9 1 -0.000156132 0.000127066 -0.000145400 10 6 0.000078688 -0.000351846 0.000000000 11 1 0.000054502 0.000090655 0.000000000 12 6 -0.000078688 0.000351846 0.000000000 13 6 0.000141070 -0.000179690 0.000000000 14 1 0.000017066 -0.000071996 0.000000000 15 1 0.000024616 0.000051774 0.000000000 16 1 -0.000054502 -0.000090655 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416083 RMS 0.000311817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001121289 RMS 0.000161889 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.27D-05 DEPred=-6.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 5.1032D-01 1.2892D-01 Trust test= 1.08D+00 RLast= 4.30D-02 DXMaxT set to 3.03D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.03834 Eigenvalues --- 0.03834 0.04945 0.05297 0.09609 0.09706 Eigenvalues --- 0.13050 0.13050 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16050 0.16381 0.21814 0.21991 Eigenvalues --- 0.22000 0.24990 0.27341 0.31460 0.35135 Eigenvalues --- 0.35599 0.35599 0.35599 0.35996 0.36380 Eigenvalues --- 0.36437 0.36665 0.36822 0.36823 0.38314 Eigenvalues --- 0.62906 0.64152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.63967493D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07754 -0.07754 Iteration 1 RMS(Cart)= 0.00087660 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 2.26D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02686 -0.00006 0.00006 -0.00018 -0.00012 2.02675 R2 2.02843 0.00001 0.00000 0.00004 0.00004 2.02848 R3 2.48745 0.00027 -0.00008 0.00046 0.00038 2.48784 R4 2.05287 0.00023 0.00005 0.00073 0.00078 2.05364 R5 2.05287 0.00023 0.00005 0.00073 0.00078 2.05364 R6 2.90462 -0.00112 -0.00050 -0.00457 -0.00507 2.89955 R7 2.86122 0.00005 -0.00011 0.00013 0.00002 2.86125 R8 2.05287 0.00023 0.00005 0.00073 0.00078 2.05364 R9 2.05287 0.00023 0.00005 0.00073 0.00078 2.05364 R10 2.86122 0.00005 -0.00011 0.00013 0.00002 2.86125 R11 2.03516 -0.00011 0.00003 -0.00031 -0.00028 2.03488 R12 2.48745 0.00027 -0.00008 0.00046 0.00038 2.48784 R13 2.03516 -0.00011 0.00003 -0.00031 -0.00028 2.03488 R14 2.02843 0.00001 0.00000 0.00004 0.00004 2.02848 R15 2.02686 -0.00006 0.00006 -0.00018 -0.00012 2.02675 A1 2.02412 -0.00005 0.00003 -0.00033 -0.00031 2.02382 A2 2.14546 -0.00005 -0.00002 -0.00031 -0.00033 2.14514 A3 2.11360 0.00010 -0.00001 0.00064 0.00063 2.11423 A4 1.86333 -0.00001 -0.00117 -0.00050 -0.00167 1.86166 A5 1.90657 -0.00008 0.00052 -0.00071 -0.00018 1.90638 A6 1.89006 0.00001 -0.00011 0.00049 0.00037 1.89043 A7 1.90657 -0.00008 0.00052 -0.00071 -0.00018 1.90638 A8 1.89006 0.00001 -0.00011 0.00049 0.00037 1.89043 A9 2.00225 0.00015 0.00023 0.00086 0.00109 2.00335 A10 1.90657 -0.00008 0.00052 -0.00071 -0.00018 1.90638 A11 1.90657 -0.00008 0.00052 -0.00071 -0.00018 1.90638 A12 2.00225 0.00015 0.00023 0.00086 0.00109 2.00335 A13 1.86333 -0.00001 -0.00117 -0.00050 -0.00167 1.86166 A14 1.89006 0.00001 -0.00011 0.00049 0.00037 1.89043 A15 1.89006 0.00001 -0.00011 0.00049 0.00037 1.89043 A16 2.21882 -0.00003 -0.00029 -0.00005 -0.00034 2.21848 A17 2.07259 0.00002 0.00007 0.00016 0.00022 2.07282 A18 1.99178 0.00001 0.00022 -0.00011 0.00011 1.99189 A19 2.21882 -0.00003 -0.00029 -0.00005 -0.00034 2.21848 A20 1.99178 0.00001 0.00022 -0.00011 0.00011 1.99189 A21 2.07259 0.00002 0.00007 0.00016 0.00022 2.07282 A22 2.11360 0.00010 -0.00001 0.00064 0.00063 2.11423 A23 2.14546 -0.00005 -0.00002 -0.00031 -0.00033 2.14514 A24 2.02412 -0.00005 0.00003 -0.00033 -0.00031 2.02382 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.10929 0.00011 0.00082 0.00139 0.00221 1.11150 D7 -1.01615 0.00005 0.00041 0.00070 0.00111 -1.01504 D8 -1.10929 -0.00011 -0.00082 -0.00139 -0.00221 -1.11150 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.01615 -0.00005 -0.00041 -0.00070 -0.00111 1.01504 D11 1.01615 -0.00005 -0.00041 -0.00070 -0.00111 1.01504 D12 -1.01615 0.00005 0.00041 0.00070 0.00111 -1.01504 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.13441 0.00000 -0.00075 -0.00004 -0.00079 -2.13519 D15 1.00719 0.00000 -0.00075 -0.00004 -0.00079 1.00640 D16 2.13441 0.00000 0.00075 0.00004 0.00079 2.13519 D17 -1.00719 0.00000 0.00075 0.00004 0.00079 -1.00640 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.13441 0.00000 0.00075 0.00004 0.00079 2.13519 D23 -1.00719 0.00000 0.00075 0.00004 0.00079 -1.00640 D24 -2.13441 0.00000 -0.00075 -0.00004 -0.00079 -2.13519 D25 1.00719 0.00000 -0.00075 -0.00004 -0.00079 1.00640 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002539 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-4.028774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608863 0.485412 0.000000 2 1 0 -2.192024 1.473603 0.000000 3 1 0 -3.680730 0.427640 0.000000 4 6 0 -0.356279 -0.679443 0.000000 5 1 0 -0.043036 -1.247808 -0.871693 6 1 0 -0.043036 -1.247808 0.871693 7 6 0 0.356279 0.679443 0.000000 8 1 0 0.043036 1.247808 0.871693 9 1 0 0.043036 1.247808 -0.871693 10 6 0 -1.868463 -0.603163 0.000000 11 1 0 -2.357568 -1.562484 0.000000 12 6 0 1.868463 0.603163 0.000000 13 6 0 2.608863 -0.485412 0.000000 14 1 0 3.680730 -0.427640 0.000000 15 1 0 2.192024 -1.473603 0.000000 16 1 0 2.357568 1.562484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072509 0.000000 3 H 1.073423 1.819418 0.000000 4 C 2.535945 2.829411 3.503941 0.000000 5 H 3.216732 3.575482 4.098755 1.086742 0.000000 6 H 3.216732 3.575482 4.098755 1.086742 1.743386 7 C 2.971484 2.669183 4.044854 1.534376 2.152579 8 H 2.893728 2.409632 3.911388 2.152579 3.045472 9 H 2.893728 2.409632 3.911388 2.152579 2.497099 10 C 1.316506 2.101820 2.084914 1.514106 2.123110 11 H 2.063256 3.040596 2.389843 2.187446 2.493177 12 C 4.478873 4.152736 5.551968 2.567986 2.799958 13 C 5.307274 5.185195 6.355520 2.971484 2.893728 14 H 6.355520 6.172840 7.410978 4.044854 3.911388 15 H 5.185195 5.282603 6.172840 2.669183 2.409632 16 H 5.081881 4.550460 6.144014 3.520114 3.797432 6 7 8 9 10 6 H 0.000000 7 C 2.152579 0.000000 8 H 2.497099 1.086742 0.000000 9 H 3.045472 1.086742 1.743386 0.000000 10 C 2.123110 2.567986 2.799958 2.799958 0.000000 11 H 2.493177 3.520114 3.797432 3.797432 1.076810 12 C 2.799958 1.514106 2.123110 2.123110 3.926809 13 C 2.893728 2.535945 3.216732 3.216732 4.478873 14 H 3.911388 3.503941 4.098755 4.098755 5.551968 15 H 2.409632 2.829411 3.575482 3.575482 4.152736 16 H 3.797432 2.187446 2.493177 2.493177 4.748617 11 12 13 14 15 11 H 0.000000 12 C 4.748617 0.000000 13 C 5.081881 1.316506 0.000000 14 H 6.144014 2.084914 1.073423 0.000000 15 H 4.550460 2.101820 1.072509 1.819418 0.000000 16 H 5.656672 1.076810 2.063256 2.389843 3.040596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353362 2.630005 0.000000 2 1 0 -1.361298 2.263480 0.000000 3 1 0 -0.241664 3.697600 0.000000 4 6 0 0.696529 0.321597 0.000000 5 1 0 1.248391 -0.019883 0.871693 6 1 0 1.248391 -0.019883 -0.871693 7 6 0 -0.696529 -0.321597 0.000000 8 1 0 -1.248391 0.019883 -0.871693 9 1 0 -1.248391 0.019883 0.871693 10 6 0 0.696529 1.835703 0.000000 11 1 0 1.679273 2.275857 0.000000 12 6 0 -0.696529 -1.835703 0.000000 13 6 0 0.353362 -2.630005 0.000000 14 1 0 0.241664 -3.697600 0.000000 15 1 0 1.361298 -2.263480 0.000000 16 1 0 -1.679273 -2.275857 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3640859 1.6764974 1.4873075 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1941263720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 Initial guess from the checkpoint file: "app_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000363 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070464 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000006907 -0.000004478 0.000000000 2 1 -0.000002764 0.000004250 0.000000000 3 1 0.000015224 -0.000000568 0.000000000 4 6 -0.000010731 -0.000155620 0.000000000 5 1 -0.000061601 -0.000018009 -0.000018300 6 1 -0.000061601 -0.000018009 0.000018300 7 6 0.000010731 0.000155620 0.000000000 8 1 0.000061601 0.000018009 0.000018300 9 1 0.000061601 0.000018009 -0.000018300 10 6 -0.000000755 -0.000067103 0.000000000 11 1 0.000010216 0.000015068 0.000000000 12 6 0.000000755 0.000067103 0.000000000 13 6 -0.000006907 0.000004478 0.000000000 14 1 -0.000015224 0.000000568 0.000000000 15 1 0.000002764 -0.000004250 0.000000000 16 1 -0.000010216 -0.000015068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155620 RMS 0.000040000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000265319 RMS 0.000039082 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.27D-06 DEPred=-4.03D-06 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-03 DXNew= 5.1032D-01 2.2937D-02 Trust test= 8.11D-01 RLast= 7.65D-03 DXMaxT set to 3.03D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.03824 Eigenvalues --- 0.03824 0.05140 0.05295 0.09263 0.09717 Eigenvalues --- 0.13059 0.13059 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16108 0.16510 0.21989 0.21992 Eigenvalues --- 0.22000 0.26231 0.30775 0.31460 0.34870 Eigenvalues --- 0.35599 0.35599 0.35599 0.35883 0.36380 Eigenvalues --- 0.36383 0.36665 0.36822 0.36859 0.38050 Eigenvalues --- 0.62906 0.63986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05823147D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82493 0.18982 -0.01474 Iteration 1 RMS(Cart)= 0.00031987 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02675 0.00000 0.00003 -0.00003 0.00000 2.02675 R2 2.02848 -0.00002 -0.00001 -0.00003 -0.00003 2.02844 R3 2.48784 -0.00001 -0.00008 0.00008 0.00000 2.48783 R4 2.05364 0.00001 -0.00013 0.00015 0.00002 2.05367 R5 2.05364 0.00001 -0.00013 0.00015 0.00002 2.05367 R6 2.89955 0.00027 0.00079 -0.00003 0.00076 2.90031 R7 2.86125 -0.00003 -0.00002 -0.00006 -0.00008 2.86117 R8 2.05364 0.00001 -0.00013 0.00015 0.00002 2.05367 R9 2.05364 0.00001 -0.00013 0.00015 0.00002 2.05367 R10 2.86125 -0.00003 -0.00002 -0.00006 -0.00008 2.86117 R11 2.03488 -0.00002 0.00006 -0.00010 -0.00005 2.03483 R12 2.48784 -0.00001 -0.00008 0.00008 0.00000 2.48783 R13 2.03488 -0.00002 0.00006 -0.00010 -0.00005 2.03483 R14 2.02848 -0.00002 -0.00001 -0.00003 -0.00003 2.02844 R15 2.02675 0.00000 0.00003 -0.00003 0.00000 2.02675 A1 2.02382 0.00000 0.00006 -0.00007 -0.00002 2.02380 A2 2.14514 0.00001 0.00005 -0.00002 0.00003 2.14517 A3 2.11423 0.00000 -0.00011 0.00010 -0.00001 2.11422 A4 1.86166 0.00001 0.00007 0.00020 0.00027 1.86193 A5 1.90638 0.00003 0.00013 0.00011 0.00024 1.90663 A6 1.89043 -0.00006 -0.00009 -0.00033 -0.00041 1.89002 A7 1.90638 0.00003 0.00013 0.00011 0.00024 1.90663 A8 1.89043 -0.00006 -0.00009 -0.00033 -0.00041 1.89002 A9 2.00335 0.00004 -0.00015 0.00023 0.00008 2.00343 A10 1.90638 0.00003 0.00013 0.00011 0.00024 1.90663 A11 1.90638 0.00003 0.00013 0.00011 0.00024 1.90663 A12 2.00335 0.00004 -0.00015 0.00023 0.00008 2.00343 A13 1.86166 0.00001 0.00007 0.00020 0.00027 1.86193 A14 1.89043 -0.00006 -0.00009 -0.00033 -0.00041 1.89002 A15 1.89043 -0.00006 -0.00009 -0.00033 -0.00041 1.89002 A16 2.21848 -0.00002 0.00000 -0.00005 -0.00004 2.21844 A17 2.07282 0.00001 -0.00003 0.00007 0.00005 2.07287 A18 1.99189 0.00001 0.00002 -0.00003 -0.00001 1.99188 A19 2.21848 -0.00002 0.00000 -0.00005 -0.00004 2.21844 A20 1.99189 0.00001 0.00002 -0.00003 -0.00001 1.99188 A21 2.07282 0.00001 -0.00003 0.00007 0.00005 2.07287 A22 2.11423 0.00000 -0.00011 0.00010 -0.00001 2.11422 A23 2.14514 0.00001 0.00005 -0.00002 0.00003 2.14517 A24 2.02382 0.00000 0.00006 -0.00007 -0.00002 2.02380 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11150 -0.00005 -0.00023 -0.00036 -0.00060 1.11091 D7 -1.01504 -0.00002 -0.00012 -0.00018 -0.00030 -1.01534 D8 -1.11150 0.00005 0.00023 0.00036 0.00060 -1.11091 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01504 0.00002 0.00012 0.00018 0.00030 1.01534 D11 1.01504 0.00002 0.00012 0.00018 0.00030 1.01534 D12 -1.01504 -0.00002 -0.00012 -0.00018 -0.00030 -1.01534 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -2.13519 -0.00002 0.00000 -0.00005 -0.00006 -2.13525 D15 1.00640 -0.00002 0.00000 -0.00005 -0.00006 1.00634 D16 2.13519 0.00002 0.00000 0.00005 0.00006 2.13525 D17 -1.00640 0.00002 0.00000 0.00005 0.00006 -1.00634 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.13519 0.00002 0.00000 0.00005 0.00006 2.13525 D23 -1.00640 0.00002 0.00000 0.00005 0.00006 -1.00634 D24 -2.13519 -0.00002 0.00000 -0.00005 -0.00006 -2.13525 D25 1.00640 -0.00002 0.00000 -0.00005 -0.00006 1.00634 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.215847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5344 -DE/DX = 0.0003 ! ! R7 R(4,10) 1.5141 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0867 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5141 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0768 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9561 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.9072 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.1366 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.6652 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.2278 -DE/DX = 0.0 ! ! A6 A(5,4,10) 108.3139 -DE/DX = -0.0001 ! ! A7 A(6,4,7) 109.2278 -DE/DX = 0.0 ! ! A8 A(6,4,10) 108.3139 -DE/DX = -0.0001 ! ! A9 A(7,4,10) 114.7834 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.2278 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.2278 -DE/DX = 0.0 ! ! A12 A(4,7,12) 114.7834 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.6652 -DE/DX = 0.0 ! ! A14 A(8,7,12) 108.3139 -DE/DX = -0.0001 ! ! A15 A(9,7,12) 108.3139 -DE/DX = -0.0001 ! ! A16 A(1,10,4) 127.1095 -DE/DX = 0.0 ! ! A17 A(1,10,11) 118.7636 -DE/DX = 0.0 ! ! A18 A(4,10,11) 114.1268 -DE/DX = 0.0 ! ! A19 A(7,12,13) 127.1095 -DE/DX = 0.0 ! ! A20 A(7,12,16) 114.1268 -DE/DX = 0.0 ! ! A21 A(13,12,16) 118.7636 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.1366 -DE/DX = 0.0 ! ! A23 A(12,13,15) 122.9072 -DE/DX = 0.0 ! ! A24 A(14,13,15) 115.9561 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 0.0 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 180.0 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 63.6845 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -58.1577 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -63.6845 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 180.0 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 58.1577 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 58.1577 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -58.1577 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) -122.3376 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) 57.6624 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 122.3376 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -57.6624 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) 0.0 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) 180.0 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 122.3376 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -57.6624 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) -122.3376 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) 57.6624 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) 0.0 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.0 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608863 0.485412 0.000000 2 1 0 -2.192024 1.473603 0.000000 3 1 0 -3.680730 0.427640 0.000000 4 6 0 -0.356279 -0.679443 0.000000 5 1 0 -0.043036 -1.247808 -0.871693 6 1 0 -0.043036 -1.247808 0.871693 7 6 0 0.356279 0.679443 0.000000 8 1 0 0.043036 1.247808 0.871693 9 1 0 0.043036 1.247808 -0.871693 10 6 0 -1.868463 -0.603163 0.000000 11 1 0 -2.357568 -1.562484 0.000000 12 6 0 1.868463 0.603163 0.000000 13 6 0 2.608863 -0.485412 0.000000 14 1 0 3.680730 -0.427640 0.000000 15 1 0 2.192024 -1.473603 0.000000 16 1 0 2.357568 1.562484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072509 0.000000 3 H 1.073423 1.819418 0.000000 4 C 2.535945 2.829411 3.503941 0.000000 5 H 3.216732 3.575482 4.098755 1.086742 0.000000 6 H 3.216732 3.575482 4.098755 1.086742 1.743386 7 C 2.971484 2.669183 4.044854 1.534376 2.152579 8 H 2.893728 2.409632 3.911388 2.152579 3.045472 9 H 2.893728 2.409632 3.911388 2.152579 2.497099 10 C 1.316506 2.101820 2.084914 1.514106 2.123110 11 H 2.063256 3.040596 2.389843 2.187446 2.493177 12 C 4.478873 4.152736 5.551968 2.567986 2.799958 13 C 5.307274 5.185195 6.355520 2.971484 2.893728 14 H 6.355520 6.172840 7.410978 4.044854 3.911388 15 H 5.185195 5.282603 6.172840 2.669183 2.409632 16 H 5.081881 4.550460 6.144014 3.520114 3.797432 6 7 8 9 10 6 H 0.000000 7 C 2.152579 0.000000 8 H 2.497099 1.086742 0.000000 9 H 3.045472 1.086742 1.743386 0.000000 10 C 2.123110 2.567986 2.799958 2.799958 0.000000 11 H 2.493177 3.520114 3.797432 3.797432 1.076810 12 C 2.799958 1.514106 2.123110 2.123110 3.926809 13 C 2.893728 2.535945 3.216732 3.216732 4.478873 14 H 3.911388 3.503941 4.098755 4.098755 5.551968 15 H 2.409632 2.829411 3.575482 3.575482 4.152736 16 H 3.797432 2.187446 2.493177 2.493177 4.748617 11 12 13 14 15 11 H 0.000000 12 C 4.748617 0.000000 13 C 5.081881 1.316506 0.000000 14 H 6.144014 2.084914 1.073423 0.000000 15 H 4.550460 2.101820 1.072509 1.819418 0.000000 16 H 5.656672 1.076810 2.063256 2.389843 3.040596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353362 2.630005 0.000000 2 1 0 -1.361298 2.263480 0.000000 3 1 0 -0.241664 3.697600 0.000000 4 6 0 0.696529 0.321597 0.000000 5 1 0 1.248391 -0.019883 0.871693 6 1 0 1.248391 -0.019883 -0.871693 7 6 0 -0.696529 -0.321597 0.000000 8 1 0 -1.248391 0.019883 -0.871693 9 1 0 -1.248391 0.019883 0.871693 10 6 0 0.696529 1.835703 0.000000 11 1 0 1.679273 2.275857 0.000000 12 6 0 -0.696529 -1.835703 0.000000 13 6 0 0.353362 -2.630005 0.000000 14 1 0 0.241664 -3.697600 0.000000 15 1 0 1.361298 -2.263480 0.000000 16 1 0 -1.679273 -2.275857 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3640859 1.6764974 1.4873075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17449 -11.17441 -11.16869 -11.16845 -11.15614 Alpha occ. eigenvalues -- -11.15612 -1.10128 -1.05052 -0.97109 -0.88848 Alpha occ. eigenvalues -- -0.76702 -0.72464 -0.66171 -0.62847 -0.62777 Alpha occ. eigenvalues -- -0.57911 -0.57494 -0.51277 -0.49864 -0.48700 Alpha occ. eigenvalues -- -0.45707 -0.36703 -0.35811 Alpha virt. eigenvalues -- 0.19330 0.19655 0.27678 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32065 0.33542 0.34756 0.36338 0.38520 Alpha virt. eigenvalues -- 0.38790 0.40730 0.40767 0.52211 0.52842 Alpha virt. eigenvalues -- 0.58768 0.63458 0.89148 0.89320 0.92661 Alpha virt. eigenvalues -- 0.95014 0.98937 0.99536 1.06352 1.08493 Alpha virt. eigenvalues -- 1.08922 1.09253 1.11367 1.12391 1.12933 Alpha virt. eigenvalues -- 1.19935 1.26707 1.27496 1.32667 1.34244 Alpha virt. eigenvalues -- 1.35916 1.39647 1.39911 1.43163 1.46104 Alpha virt. eigenvalues -- 1.48550 1.51045 1.51835 1.63339 1.65240 Alpha virt. eigenvalues -- 1.73447 1.75685 2.00383 2.02910 2.21553 Alpha virt. eigenvalues -- 2.71099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208988 0.399102 0.397391 -0.070113 0.000962 0.000962 2 H 0.399102 0.465840 -0.022281 -0.002791 0.000052 0.000052 3 H 0.397391 -0.022281 0.465022 0.002532 -0.000051 -0.000051 4 C -0.070113 -0.002791 0.002532 5.433357 0.384254 0.384254 5 H 0.000962 0.000052 -0.000051 0.384254 0.508652 -0.029565 6 H 0.000962 0.000052 -0.000051 0.384254 -0.029565 0.508652 7 C -0.005786 0.000771 0.000057 0.253580 -0.044055 -0.044055 8 H 0.000900 0.000415 -0.000017 -0.044055 0.003397 -0.002977 9 H 0.000900 0.000415 -0.000017 -0.044055 -0.002977 0.003397 10 C 0.547271 -0.051210 -0.051208 0.277297 -0.048030 -0.048030 11 H -0.044737 0.002247 -0.002738 -0.042493 -0.000715 -0.000715 12 C 0.000025 0.000024 0.000000 -0.068996 -0.000253 -0.000253 13 C -0.000006 -0.000001 0.000000 -0.005786 0.000900 0.000900 14 H 0.000000 0.000000 0.000000 0.000057 -0.000017 -0.000017 15 H -0.000001 0.000000 0.000000 0.000771 0.000415 0.000415 16 H 0.000003 0.000004 0.000000 0.002378 -0.000004 -0.000004 7 8 9 10 11 12 1 C -0.005786 0.000900 0.000900 0.547271 -0.044737 0.000025 2 H 0.000771 0.000415 0.000415 -0.051210 0.002247 0.000024 3 H 0.000057 -0.000017 -0.000017 -0.051208 -0.002738 0.000000 4 C 0.253580 -0.044055 -0.044055 0.277297 -0.042493 -0.068996 5 H -0.044055 0.003397 -0.002977 -0.048030 -0.000715 -0.000253 6 H -0.044055 -0.002977 0.003397 -0.048030 -0.000715 -0.000253 7 C 5.433357 0.384254 0.384254 -0.068996 0.002378 0.277297 8 H 0.384254 0.508652 -0.029565 -0.000253 -0.000004 -0.048030 9 H 0.384254 -0.029565 0.508652 -0.000253 -0.000004 -0.048030 10 C -0.068996 -0.000253 -0.000253 5.232538 0.404361 0.003228 11 H 0.002378 -0.000004 -0.000004 0.404361 0.462464 -0.000038 12 C 0.277297 -0.048030 -0.048030 0.003228 -0.000038 5.232538 13 C -0.070113 0.000962 0.000962 0.000025 0.000003 0.547271 14 H 0.002532 -0.000051 -0.000051 0.000000 0.000000 -0.051208 15 H -0.002791 0.000052 0.000052 0.000024 0.000004 -0.051210 16 H -0.042493 -0.000715 -0.000715 -0.000038 0.000000 0.404361 13 14 15 16 1 C -0.000006 0.000000 -0.000001 0.000003 2 H -0.000001 0.000000 0.000000 0.000004 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.005786 0.000057 0.000771 0.002378 5 H 0.000900 -0.000017 0.000415 -0.000004 6 H 0.000900 -0.000017 0.000415 -0.000004 7 C -0.070113 0.002532 -0.002791 -0.042493 8 H 0.000962 -0.000051 0.000052 -0.000715 9 H 0.000962 -0.000051 0.000052 -0.000715 10 C 0.000025 0.000000 0.000024 -0.000038 11 H 0.000003 0.000000 0.000004 0.000000 12 C 0.547271 -0.051208 -0.051210 0.404361 13 C 5.208988 0.397391 0.399102 -0.044737 14 H 0.397391 0.465022 -0.022281 -0.002738 15 H 0.399102 -0.022281 0.465840 0.002247 16 H -0.044737 -0.002738 0.002247 0.462464 Mulliken charges: 1 1 C -0.435861 2 H 0.207361 3 H 0.211362 4 C -0.460192 5 H 0.227034 6 H 0.227034 7 C -0.460192 8 H 0.227034 9 H 0.227034 10 C -0.196726 11 H 0.219987 12 C -0.196726 13 C -0.435861 14 H 0.211362 15 H 0.207361 16 H 0.219987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017138 4 C -0.006123 7 C -0.006123 10 C 0.023261 12 C 0.023261 13 C -0.017138 Electronic spatial extent (au): = 817.0604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9104 YY= -38.3391 ZZ= -42.4118 XY= 0.2789 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9767 YY= 0.5480 ZZ= -3.5247 XY= 0.2789 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1457 YYYY= -836.9528 ZZZZ= -56.7000 XXXY= -12.0679 XXXZ= 0.0000 YYYX= -15.0758 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.5879 XXZZ= -37.9909 YYZZ= -184.3266 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4468 N-N= 2.171941263720D+02 E-N=-9.725345180754D+02 KE= 2.312760488272D+02 Symmetry AG KE= 1.131462146347D+02 Symmetry BG KE= 4.001855194197D+00 Symmetry AU KE= 3.814754880280D+00 Symmetry BU KE= 1.103132241180D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, -2.6088626567,0.4854119501,0.\H,-2.192023786,1.4736029306,0.\H,-3.6807 297145,0.4276402771,0.\C,-0.3562792253,-0.6794429606,0.\H,-0.043035987 4,-1.247807582,-0.8716929296\H,-0.0430359874,-1.247807582,0.8716929296 \C,0.3562792253,0.6794429606,0.\H,0.0430359874,1.247807582,0.871692929 6\H,0.0430359874,1.247807582,-0.8716929296\C,-1.8684626556,-0.60316290 8,0.\H,-2.3575682558,-1.5624836795,0.\C,1.8684626556,0.603162908,0.\C, 2.6088626567,-0.4854119501,0.\H,3.6807297145,-0.4276402771,0.\H,2.1920 23786,-1.4736029306,0.\H,2.3575682558,1.5624836795,0.\\Version=EM64M-G 09RevD.01\State=1-AG\HF=-231.6890705\RMSD=3.786e-09\RMSF=4.000e-05\Dip ole=0.,0.,0.\Quadrupole=0.4328988,2.1876397,-2.6205385,0.2971394,0.,0. \PG=C02H [SGH(C6H6),X(H4)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 17:19:44 2014.