Entering Link 1 = C:\G09W\l1.exe PID= 5224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 31-Jan-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\gauche1_opt_321G.c hk -------------------------------- # opt hf/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=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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; ---------------- gauche1_opt_321G ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.14843 -1.68841 1.88917 C 1.47435 -1.68841 1.88917 H -0.44515 -0.76437 1.88917 H -0.44519 -2.61242 1.88915 H 2.06793 -2.61244 1.88915 C 2.30672 -0.39274 1.88921 H 3.34825 -0.63793 1.88921 H 2.07513 0.17999 1.01557 C 1.97339 0.4315 3.14663 H 2.75039 1.1462 3.32094 H 1.89368 -0.2216 3.99043 C 0.6365 1.1671 2.93874 C 0.29693 2.24585 3.63087 H -0.01287 0.72578 2.17079 H -0.6565 2.77043 3.48263 H 0.9463 2.68716 4.39882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 179.9996 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -60.0004 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 59.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 120.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -120.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) 161.5819 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 41.5819 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -78.4181 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 41.5819 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -78.4181 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 161.5819 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -78.4182 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 161.5818 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 41.5819 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -158.284 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 21.7173 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -38.284 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 141.7173 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 81.716 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -98.2827 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 0.148430 -1.688406 1.889173 2 6 0 1.474346 -1.688406 1.889173 3 1 0 -0.445155 -0.764368 1.889173 4 1 0 -0.445186 -2.612420 1.889151 5 1 0 2.067931 -2.612444 1.889154 6 6 0 2.306723 -0.392741 1.889210 7 1 0 3.348253 -0.637927 1.889210 8 1 0 2.075133 0.179990 1.015571 9 6 0 1.973392 0.431503 3.146632 10 1 0 2.750387 1.146204 3.320937 11 1 0 1.893678 -0.221602 3.990433 12 6 0 0.636498 1.167096 2.938744 13 6 0 0.296930 2.245846 3.630874 14 1 0 -0.012868 0.725783 2.170793 15 1 0 -0.656497 2.770430 3.482630 16 1 0 0.946298 2.687161 4.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 H 3.367844 2.148263 3.795514 4.276541 2.353283 8 H 2.822458 2.148263 2.829637 3.861697 2.925900 9 C 3.066872 2.514810 2.976690 4.086104 3.294815 10 H 4.105501 3.422462 3.988950 5.137018 4.079606 11 H 3.100435 2.596661 3.190616 3.949897 3.187768 12 C 3.081185 3.155548 2.449923 4.068959 4.175591 13 C 4.305104 4.460737 3.556066 5.214124 5.456466 14 H 2.435906 2.849461 1.576938 3.377843 3.943705 15 H 4.802941 5.192381 3.883114 5.617732 6.239953 16 H 5.106910 5.071762 4.488601 6.026628 5.970119 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.364404 2.589257 1.070000 0.000000 11 H 2.148263 2.589257 3.007326 1.070000 1.747303 12 C 2.514809 3.422461 2.596660 1.540000 2.148263 13 C 3.746305 4.545339 3.777509 2.517311 2.706422 14 H 2.590538 3.638149 2.447892 2.232508 3.022443 15 H 4.617934 5.494898 4.500951 3.535505 3.777713 16 H 4.199370 4.808716 4.359652 2.776850 2.605978 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.960944 1.325916 0.000000 14 H 2.800634 1.098263 2.130353 0.000000 15 H 3.964028 2.130336 1.098267 2.513117 0.000000 16 H 3.086294 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664051 1.268630 -0.076849 2 6 0 1.869232 -0.040961 -0.107264 3 1 0 0.744809 1.716279 0.324141 4 1 0 2.399566 1.993563 -0.450576 5 1 0 2.788483 -0.488609 -0.508237 6 6 0 0.837881 -1.057472 0.416776 7 1 0 1.218594 -2.049395 0.290098 8 1 0 0.653960 -0.875926 1.455099 9 6 0 -0.476705 -0.907648 -0.371270 10 1 0 -1.069185 -1.790026 -0.247675 11 1 0 -0.256533 -0.768342 -1.409065 12 6 0 -1.255444 0.311646 0.156449 13 6 0 -2.562872 0.454510 -0.011703 14 1 0 -0.640160 1.053270 0.683328 15 1 0 -3.118235 1.324070 0.364629 16 1 0 -3.178157 -0.287116 -0.538578 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7127035 2.1806746 1.7603699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.1658010420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4687320. SCF Done: E(RHF) = -231.668468994 A.U. after 12 cycles Convg = 0.3961D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17946 -11.17584 -11.16509 -11.16405 -11.16322 Alpha occ. eigenvalues -- -11.16221 -1.10036 -1.03925 -0.97404 -0.86512 Alpha occ. eigenvalues -- -0.76524 -0.74418 -0.65243 -0.63365 -0.60052 Alpha occ. eigenvalues -- -0.58451 -0.55925 -0.52871 -0.51195 -0.46100 Alpha occ. eigenvalues -- -0.44905 -0.36231 -0.35674 Alpha virt. eigenvalues -- 0.17200 0.19462 0.26664 0.28022 0.30835 Alpha virt. eigenvalues -- 0.32477 0.33652 0.34800 0.36194 0.38834 Alpha virt. eigenvalues -- 0.39790 0.43501 0.45111 0.49964 0.52962 Alpha virt. eigenvalues -- 0.59203 0.62175 0.84319 0.92090 0.94527 Alpha virt. eigenvalues -- 0.96214 0.98785 1.00239 1.02477 1.05987 Alpha virt. eigenvalues -- 1.08480 1.09988 1.10855 1.12031 1.13944 Alpha virt. eigenvalues -- 1.19100 1.23647 1.24672 1.31255 1.32501 Alpha virt. eigenvalues -- 1.35226 1.37693 1.40534 1.42697 1.43963 Alpha virt. eigenvalues -- 1.44683 1.47558 1.60447 1.62420 1.69965 Alpha virt. eigenvalues -- 1.72117 1.81766 2.01225 2.06710 2.39808 Alpha virt. eigenvalues -- 2.51653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239498 0.530843 0.395939 0.391521 -0.035924 -0.086332 2 C 0.530843 5.303342 -0.055285 -0.045344 0.400881 0.268289 3 H 0.395939 -0.055285 0.479554 -0.022542 0.001812 -0.000881 4 H 0.391521 -0.045344 -0.022542 0.467878 -0.002082 0.002330 5 H -0.035924 0.400881 0.001812 -0.002082 0.447816 -0.037483 6 C -0.086332 0.268289 -0.000881 0.002330 -0.037483 5.474468 7 H 0.002870 -0.040909 -0.000003 -0.000045 -0.002228 0.393281 8 H -0.000903 -0.045428 0.000514 -0.000031 0.001589 0.387943 9 C 0.001237 -0.100682 0.000016 -0.000090 0.002071 0.245867 10 H -0.000045 0.004297 0.000004 0.000001 -0.000045 -0.040656 11 H 0.001917 -0.002501 0.000139 -0.000022 0.000227 -0.045108 12 C -0.016487 0.006218 -0.007920 0.000234 -0.000088 -0.085601 13 C 0.000085 0.000012 0.000390 -0.000001 0.000000 0.002453 14 H -0.007517 0.000341 0.002538 0.000190 -0.000006 -0.004763 15 H 0.000009 0.000003 -0.000031 0.000000 0.000000 -0.000072 16 H -0.000007 0.000000 -0.000003 0.000000 0.000000 0.000014 7 8 9 10 11 12 1 C 0.002870 -0.000903 0.001237 -0.000045 0.001917 -0.016487 2 C -0.040909 -0.045428 -0.100682 0.004297 -0.002501 0.006218 3 H -0.000003 0.000514 0.000016 0.000004 0.000139 -0.007920 4 H -0.000045 -0.000031 -0.000090 0.000001 -0.000022 0.000234 5 H -0.002228 0.001589 0.002071 -0.000045 0.000227 -0.000088 6 C 0.393281 0.387943 0.245867 -0.040656 -0.045108 -0.085601 7 H 0.486078 -0.021767 -0.038798 -0.003255 0.000117 0.003711 8 H -0.021767 0.484245 -0.043807 0.000415 0.003299 -0.004151 9 C -0.038798 -0.043807 5.458802 0.389097 0.383751 0.262768 10 H -0.003255 0.000415 0.389097 0.490861 -0.020907 -0.047089 11 H 0.000117 0.003299 0.383751 -0.020907 0.483601 -0.046138 12 C 0.003711 -0.004151 0.262768 -0.047089 -0.046138 5.300647 13 C -0.000053 0.000271 -0.079665 0.000171 -0.001342 0.551926 14 H 0.000071 0.001264 -0.039326 0.001731 0.001575 0.396004 15 H 0.000000 -0.000006 0.002420 0.000021 -0.000052 -0.048250 16 H 0.000000 0.000007 -0.001610 0.001322 0.000349 -0.053277 13 14 15 16 1 C 0.000085 -0.007517 0.000009 -0.000007 2 C 0.000012 0.000341 0.000003 0.000000 3 H 0.000390 0.002538 -0.000031 -0.000003 4 H -0.000001 0.000190 0.000000 0.000000 5 H 0.000000 -0.000006 0.000000 0.000000 6 C 0.002453 -0.004763 -0.000072 0.000014 7 H -0.000053 0.000071 0.000000 0.000000 8 H 0.000271 0.001264 -0.000006 0.000007 9 C -0.079665 -0.039326 0.002420 -0.001610 10 H 0.000171 0.001731 0.000021 0.001322 11 H -0.001342 0.001575 -0.000052 0.000349 12 C 0.551926 0.396004 -0.048250 -0.053277 13 C 5.191758 -0.035365 0.392339 0.398238 14 H -0.035365 0.457212 -0.001447 0.001853 15 H 0.392339 -0.001447 0.474737 -0.023168 16 H 0.398238 0.001853 -0.023168 0.474987 Mulliken atomic charges: 1 1 C -0.416704 2 C -0.224077 3 H 0.205759 4 H 0.208003 5 H 0.223459 6 C -0.473751 7 H 0.220931 8 H 0.236546 9 C -0.442050 10 H 0.224076 11 H 0.241095 12 C -0.212506 13 C -0.421217 14 H 0.225645 15 H 0.203496 16 H 0.201296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002942 2 C -0.000618 6 C -0.016275 9 C 0.023122 12 C 0.013139 13 C -0.016426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 727.0928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1758 Y= -0.4389 Z= -0.0480 Tot= 0.4752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4161 YY= -37.0982 ZZ= -41.2477 XY= -0.6633 XZ= -0.6464 YZ= 1.2636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5046 YY= 1.8225 ZZ= -2.3270 XY= -0.6633 XZ= -0.6464 YZ= 1.2636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6794 YYY= 0.2498 ZZZ= 0.1599 XYY= 1.3076 XXY= -1.0969 XXZ= -6.4457 XZZ= 0.4208 YZZ= -1.6463 YYZ= 0.7616 XYZ= -3.1523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -657.2173 YYYY= -231.9799 ZZZZ= -76.2823 XXXY= -8.1612 XXXZ= -7.4144 YYYX= 2.0066 YYYZ= 1.6585 ZZZX= 1.4441 ZZZY= 1.4760 XXYY= -144.0894 XXZZ= -138.5217 YYZZ= -55.6873 XXYZ= 3.7158 YYXZ= -5.3503 ZZXY= -0.8549 N-N= 2.201658010420D+02 E-N=-9.783691126823D+02 KE= 2.310969073624D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010951352 -0.011395214 -0.002833940 2 6 0.002708965 0.000518998 -0.005034335 3 1 0.010608976 -0.028271618 -0.003463436 4 1 0.011798691 0.012562448 0.000805505 5 1 -0.014873536 0.010374754 0.000501977 6 6 -0.012738237 -0.017092591 0.012047897 7 1 0.008805024 -0.002272756 -0.002752095 8 1 0.002094793 0.005781285 -0.008738594 9 6 -0.016350810 0.008516328 -0.015241283 10 1 0.006012819 0.007864935 0.004514301 11 1 0.001146361 -0.005489468 0.007862456 12 6 0.001272926 0.007604302 0.005333369 13 6 -0.007461612 0.005789182 -0.000576296 14 1 0.011474984 0.023801493 0.018948549 15 1 0.014169999 -0.009542234 0.000534526 16 1 -0.007717993 -0.008749843 -0.011908601 ------------------------------------------------------------------- Cartesian Forces: Max 0.028271618 RMS 0.010442243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053629272 RMS 0.016080610 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743119 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-6.79534558D-02 EMin= 2.36824093D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.29224600 RMS(Int)= 0.01644943 Iteration 2 RMS(Cart)= 0.02526012 RMS(Int)= 0.00126449 Iteration 3 RMS(Cart)= 0.00034108 RMS(Int)= 0.00125557 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00125557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01146 0.00000 -0.01166 -0.01166 2.49396 R2 2.07542 -0.02952 0.00000 -0.04970 -0.04970 2.02573 R3 2.07542 -0.01695 0.00000 -0.02853 -0.02853 2.04689 R4 2.07542 -0.01677 0.00000 -0.02823 -0.02823 2.04719 R5 2.91018 0.01402 0.00000 0.02719 0.02719 2.93736 R6 2.02201 0.00909 0.00000 0.01414 0.01414 2.03615 R7 2.02201 0.00978 0.00000 0.01520 0.01520 2.03721 R8 2.91018 0.02313 0.00000 0.04484 0.04484 2.95501 R9 2.02201 0.01036 0.00000 0.01610 0.01610 2.03811 R10 2.02201 0.00947 0.00000 0.01472 0.01472 2.03673 R11 2.91018 -0.00283 0.00000 -0.00548 -0.00548 2.90470 R12 2.50562 -0.01615 0.00000 -0.01644 -0.01644 2.48918 R13 2.07542 -0.02960 0.00000 -0.04983 -0.04983 2.02559 R14 2.07542 -0.01693 0.00000 -0.02850 -0.02850 2.04692 R15 2.07542 -0.01641 0.00000 -0.02762 -0.02762 2.04780 A1 2.14180 0.01096 0.00000 0.03292 0.03289 2.17469 A2 2.14183 -0.00874 0.00000 -0.02624 -0.02627 2.11556 A3 1.99956 -0.00223 0.00000 -0.00669 -0.00672 1.99284 A4 2.14180 -0.03398 0.00000 -0.08529 -0.08531 2.05649 A5 2.14183 0.05363 0.00000 0.12752 0.12749 2.26932 A6 1.99956 -0.01965 0.00000 -0.04223 -0.04226 1.95729 A7 1.91063 -0.02439 0.00000 -0.08192 -0.07929 1.83134 A8 1.91063 -0.00651 0.00000 0.01669 0.01202 1.92265 A9 1.91063 0.05248 0.00000 0.13232 0.13074 2.04137 A10 1.91063 0.00494 0.00000 -0.01294 -0.01381 1.89682 A11 1.91063 -0.01655 0.00000 -0.05381 -0.05086 1.85977 A12 1.91063 -0.00996 0.00000 -0.00034 -0.00539 1.90524 A13 1.91063 -0.00827 0.00000 -0.02034 -0.01859 1.89204 A14 1.91063 -0.01400 0.00000 -0.02391 -0.02648 1.88416 A15 1.91063 0.04500 0.00000 0.11293 0.11246 2.02310 A16 1.91063 0.00478 0.00000 -0.00804 -0.00888 1.90175 A17 1.91063 -0.02287 0.00000 -0.07267 -0.07197 1.83867 A18 1.91063 -0.00464 0.00000 0.01202 0.01046 1.92109 A19 2.14180 0.00106 0.00000 0.00253 0.00248 2.14427 A20 1.99956 0.01220 0.00000 0.03696 0.03691 2.03646 A21 2.14183 -0.01326 0.00000 -0.03949 -0.03954 2.10229 A22 2.14180 -0.00118 0.00000 -0.00354 -0.00354 2.13826 A23 2.14183 -0.00248 0.00000 -0.00746 -0.00746 2.13438 A24 1.99956 0.00366 0.00000 0.01100 0.01100 2.01055 D1 -3.14157 0.00395 0.00000 0.02862 0.02849 -3.11309 D2 0.00003 0.00210 0.00000 0.01335 0.01349 0.01352 D3 0.00000 0.00163 0.00000 0.01251 0.01238 0.01237 D4 -3.14159 -0.00022 0.00000 -0.00276 -0.00262 3.13898 D5 3.14159 0.00730 0.00000 0.04491 0.04391 -3.09769 D6 -1.04720 -0.00558 0.00000 -0.01088 -0.01182 -1.05902 D7 1.04719 0.01037 0.00000 0.07995 0.08217 1.12936 D8 0.00000 0.00559 0.00000 0.03078 0.02960 0.02960 D9 2.09440 -0.00729 0.00000 -0.02501 -0.02614 2.06826 D10 -2.09440 0.00867 0.00000 0.06582 0.06785 -2.02654 D11 2.82014 -0.01524 0.00000 -0.10951 -0.11043 2.70970 D12 0.72574 -0.00745 0.00000 -0.07256 -0.07367 0.65207 D13 -1.36865 -0.02075 0.00000 -0.14180 -0.14267 -1.51132 D14 0.72574 -0.00736 0.00000 -0.05726 -0.05669 0.66905 D15 -1.36865 0.00043 0.00000 -0.02031 -0.01993 -1.38858 D16 2.82014 -0.01287 0.00000 -0.08955 -0.08893 2.73121 D17 -1.36866 0.00282 0.00000 -0.00825 -0.00777 -1.37642 D18 2.82014 0.01061 0.00000 0.02870 0.02900 2.84913 D19 0.72574 -0.00269 0.00000 -0.04054 -0.04000 0.68574 D20 -2.76258 0.00095 0.00000 0.00998 0.01188 -2.75069 D21 0.37904 -0.00131 0.00000 -0.00869 -0.00712 0.37192 D22 -0.66818 0.00438 0.00000 0.00973 0.00888 -0.65930 D23 2.47343 0.00212 0.00000 -0.00894 -0.01012 2.46331 D24 1.42621 -0.00662 0.00000 -0.03726 -0.03782 1.38840 D25 -1.71536 -0.00888 0.00000 -0.05593 -0.05682 -1.77217 D26 -3.14157 -0.00135 0.00000 -0.01098 -0.01073 3.13088 D27 0.00003 -0.00131 0.00000 -0.01070 -0.01046 -0.01043 D28 0.00000 0.00109 0.00000 0.00920 0.00896 0.00896 D29 -3.14159 0.00113 0.00000 0.00948 0.00924 -3.13235 Item Value Threshold Converged? Maximum Force 0.053629 0.000450 NO RMS Force 0.016081 0.000300 NO Maximum Displacement 1.081235 0.001800 NO RMS Displacement 0.298495 0.001200 NO Predicted change in Energy=-3.617231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173498 -2.066750 1.718646 2 6 0 1.455795 -1.782059 1.846690 3 1 0 -0.606225 -1.336533 1.629600 4 1 0 -0.172720 -3.092396 1.680798 5 1 0 2.154294 -2.608337 1.901138 6 6 0 2.171427 -0.404116 1.919232 7 1 0 3.221293 -0.639332 1.977729 8 1 0 1.992785 0.155369 1.015216 9 6 0 1.847581 0.498838 3.154156 10 1 0 2.678535 1.167454 3.314398 11 1 0 1.741867 -0.141026 4.014987 12 6 0 0.615075 1.407092 3.017475 13 6 0 0.447853 2.497882 3.736695 14 1 0 -0.113487 1.122661 2.284498 15 1 0 -0.418397 3.139195 3.628929 16 1 0 1.169118 2.817756 4.479493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319746 0.000000 3 H 1.071968 2.120742 0.000000 4 H 1.083166 2.096799 1.809310 0.000000 5 H 2.061594 1.083329 3.051505 2.387018 0.000000 6 C 2.606972 1.554386 2.944255 3.574734 2.204361 7 H 3.375456 2.107126 3.906044 4.198216 2.240834 8 H 2.956760 2.175622 3.059100 3.959847 2.906719 9 C 3.383118 2.658092 3.422576 4.375998 3.364322 10 H 4.391095 3.514098 4.460734 5.380021 4.065554 11 H 3.382511 2.734289 3.554272 4.221927 3.275069 12 C 3.734907 3.499747 3.308361 4.759488 4.442868 13 C 4.998366 4.786016 4.500408 5.988575 5.688117 14 H 3.251906 3.330423 2.592165 4.258482 4.382938 15 H 5.576862 5.559470 4.905582 6.533628 6.529787 16 H 5.698415 5.307742 5.341521 6.675561 6.087772 6 7 8 9 10 6 C 0.000000 7 H 1.077482 0.000000 8 H 1.078045 1.751346 0.000000 9 C 1.563726 2.136936 2.171202 0.000000 10 H 2.161823 2.312087 2.603998 1.078522 0.000000 11 H 2.155441 2.566599 3.024803 1.077790 1.755076 12 C 2.628468 3.472938 2.733850 1.537101 2.098442 13 C 3.833467 4.541810 3.909044 2.508937 2.631409 14 H 2.772237 3.784110 2.642558 2.234110 2.976254 15 H 4.710128 5.500097 4.642037 3.511630 3.684790 16 H 4.235566 4.735156 4.446115 2.755759 2.521761 11 12 13 14 15 11 H 0.000000 12 C 2.159019 0.000000 13 C 2.952245 1.317217 0.000000 14 H 2.834402 1.071895 2.077308 0.000000 15 H 3.946597 2.107633 1.083183 2.442718 0.000000 16 H 3.049294 2.105809 1.083647 3.055556 1.829477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186092 1.122104 -0.087427 2 6 0 1.970885 -0.179977 -0.087904 3 1 0 1.500865 1.852192 0.295392 4 1 0 3.107522 1.538884 -0.475384 5 1 0 2.751522 -0.821436 -0.478722 6 6 0 0.742806 -0.990355 0.413319 7 1 0 1.011117 -2.022884 0.262120 8 1 0 0.592751 -0.823442 1.467740 9 6 0 -0.609463 -0.766518 -0.339345 10 1 0 -1.220523 -1.645845 -0.210503 11 1 0 -0.389936 -0.643060 -1.387294 12 6 0 -1.470782 0.404292 0.160668 13 6 0 -2.769968 0.474555 -0.044857 14 1 0 -0.965643 1.172362 0.711906 15 1 0 -3.373211 1.297592 0.318451 16 1 0 -3.311890 -0.288966 -0.590428 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6214965 1.7495475 1.5047561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.7091950463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.678858769 A.U. after 13 cycles Convg = 0.1909D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359439 -0.002051578 -0.001239244 2 6 0.006660074 0.005429205 0.004273738 3 1 0.001664063 0.004389394 0.001116220 4 1 0.004281128 0.005428065 0.000445156 5 1 -0.004812147 0.002310952 0.000880077 6 6 -0.012818438 -0.008580330 0.004846022 7 1 0.004834811 0.002856209 -0.003535127 8 1 0.000683866 0.001542002 -0.004607304 9 6 -0.010454555 0.001555737 -0.006867999 10 1 0.006707123 -0.002158645 0.002422611 11 1 -0.000470880 -0.000896367 0.004922405 12 6 0.007405028 -0.006945596 0.000363962 13 6 -0.002893990 0.006095899 0.002361427 14 1 -0.002895007 -0.000677450 -0.000392732 15 1 0.004768209 -0.005557097 -0.000266323 16 1 -0.003018727 -0.002740400 -0.004722891 ------------------------------------------------------------------- Cartesian Forces: Max 0.012818438 RMS 0.004617954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017754849 RMS 0.005214560 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= -1.04D-02 DEPred=-3.62D-02 R= 2.87D-01 Trust test= 2.87D-01 RLast= 4.02D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00267 0.01423 0.01437 Eigenvalues --- 0.03069 0.03069 0.03069 0.03074 0.03630 Eigenvalues --- 0.04226 0.05301 0.05430 0.09686 0.09844 Eigenvalues --- 0.13161 0.13268 0.15875 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.21972 0.22042 Eigenvalues --- 0.22106 0.27250 0.28334 0.28519 0.32133 Eigenvalues --- 0.33452 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.36945 0.37229 0.37230 0.37230 0.49308 Eigenvalues --- 0.60074 0.60686 RFO step: Lambda=-8.35171687D-03 EMin= 2.36759786D-03 Quartic linear search produced a step of -0.36116. Iteration 1 RMS(Cart)= 0.15923481 RMS(Int)= 0.01515393 Iteration 2 RMS(Cart)= 0.03511141 RMS(Int)= 0.00056774 Iteration 3 RMS(Cart)= 0.00062450 RMS(Int)= 0.00045100 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00045100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49396 -0.00783 0.00421 -0.01818 -0.01397 2.47998 R2 2.02573 0.00169 0.01795 -0.03625 -0.01831 2.00742 R3 2.04689 -0.00652 0.01030 -0.03490 -0.02459 2.02229 R4 2.04719 -0.00482 0.01019 -0.03146 -0.02126 2.02593 R5 2.93736 -0.01775 -0.00982 -0.01849 -0.02831 2.90906 R6 2.03615 0.00390 -0.00511 0.01804 0.01294 2.04908 R7 2.03721 0.00455 -0.00549 0.02002 0.01453 2.05174 R8 2.95501 -0.00808 -0.01619 0.01663 0.00044 2.95545 R9 2.03811 0.00419 -0.00582 0.02013 0.01431 2.05242 R10 2.03673 0.00451 -0.00532 0.01956 0.01425 2.05097 R11 2.90470 -0.00827 0.00198 -0.02261 -0.02063 2.88407 R12 2.48918 -0.00311 0.00594 -0.01720 -0.01126 2.47792 R13 2.02559 0.00242 0.01800 -0.03499 -0.01699 2.00860 R14 2.04692 -0.00708 0.01029 -0.03592 -0.02562 2.02130 R15 2.04780 -0.00606 0.00998 -0.03329 -0.02332 2.02448 A1 2.17469 -0.00436 -0.01188 0.00511 -0.00681 2.16788 A2 2.11556 -0.00020 0.00949 -0.01823 -0.00879 2.10677 A3 1.99284 0.00457 0.00243 0.01331 0.01569 2.00853 A4 2.05649 0.00514 0.03081 -0.04837 -0.01765 2.03884 A5 2.26932 -0.01456 -0.04604 0.05173 0.00559 2.27492 A6 1.95729 0.00942 0.01526 -0.00310 0.01206 1.96936 A7 1.83134 0.00740 0.02864 0.00475 0.03225 1.86360 A8 1.92265 0.00325 -0.00434 -0.02797 -0.03106 1.89160 A9 2.04137 -0.01587 -0.04722 0.04414 -0.00325 2.03812 A10 1.89682 -0.00394 0.00499 -0.00268 0.00311 1.89993 A11 1.85977 0.00405 0.01837 0.00424 0.02127 1.88104 A12 1.90524 0.00553 0.00195 -0.02229 -0.01907 1.88617 A13 1.89204 -0.00020 0.00671 -0.00714 -0.00132 1.89072 A14 1.88416 0.00584 0.00956 -0.02028 -0.00999 1.87417 A15 2.02310 -0.01206 -0.04062 0.04373 0.00301 2.02611 A16 1.90175 -0.00301 0.00321 -0.00168 0.00203 1.90378 A17 1.83867 0.00879 0.02599 0.00715 0.03286 1.87153 A18 1.92109 0.00077 -0.00378 -0.02264 -0.02588 1.89521 A19 2.14427 0.00291 -0.00089 0.01029 0.00915 2.15342 A20 2.03646 -0.00046 -0.01333 0.02444 0.01086 2.04732 A21 2.10229 -0.00244 0.01428 -0.03414 -0.02009 2.08220 A22 2.13826 -0.00151 0.00128 -0.00823 -0.00695 2.13131 A23 2.13438 -0.00073 0.00269 -0.00782 -0.00512 2.12925 A24 2.01055 0.00225 -0.00397 0.01605 0.01207 2.02263 D1 -3.11309 -0.00099 -0.01029 -0.02841 -0.03853 3.13157 D2 0.01352 -0.00061 -0.00487 -0.00438 -0.00941 0.00411 D3 0.01237 -0.00021 -0.00447 -0.01316 -0.01747 -0.00509 D4 3.13898 0.00016 0.00095 0.01087 0.01165 -3.13255 D5 -3.09769 0.00014 -0.01586 -0.07407 -0.08943 3.09607 D6 -1.05902 0.00114 0.00427 -0.08815 -0.08391 -1.14293 D7 1.12936 -0.00121 -0.02968 -0.10795 -0.13844 0.99092 D8 0.02960 0.00048 -0.01069 -0.05147 -0.06144 -0.03184 D9 2.06826 0.00149 0.00944 -0.06556 -0.05591 2.01235 D10 -2.02654 -0.00087 -0.02451 -0.08535 -0.11045 -2.13699 D11 2.70970 0.00137 0.03988 0.20579 0.24601 2.95571 D12 0.65207 0.00185 0.02661 0.22277 0.24975 0.90182 D13 -1.51132 0.00480 0.05153 0.23763 0.28944 -1.22188 D14 0.66905 -0.00155 0.02047 0.17059 0.19079 0.85984 D15 -1.38858 -0.00107 0.00720 0.18756 0.19452 -1.19406 D16 2.73121 0.00188 0.03212 0.20243 0.23421 2.96542 D17 -1.37642 -0.00195 0.00280 0.18287 0.18562 -1.19080 D18 2.84913 -0.00147 -0.01047 0.19984 0.18936 3.03849 D19 0.68574 0.00148 0.01445 0.21471 0.22905 0.91479 D20 -2.75069 0.00047 -0.00429 0.05235 0.04718 -2.70351 D21 0.37192 0.00111 0.00257 0.08770 0.08981 0.46173 D22 -0.65930 -0.00065 -0.00321 0.07450 0.07165 -0.58766 D23 2.46331 -0.00001 0.00366 0.10985 0.11428 2.57759 D24 1.38840 0.00105 0.01366 0.06522 0.07878 1.46718 D25 -1.77217 0.00169 0.02052 0.10057 0.12141 -1.65076 D26 3.13088 0.00076 0.00388 0.02571 0.02928 -3.12303 D27 -0.01043 0.00067 0.00378 0.02419 0.02766 0.01722 D28 0.00896 0.00007 -0.00324 -0.01157 -0.01450 -0.00554 D29 -3.13235 -0.00002 -0.00334 -0.01309 -0.01612 3.13471 Item Value Threshold Converged? Maximum Force 0.017755 0.000450 NO RMS Force 0.005215 0.000300 NO Maximum Displacement 0.593408 0.001800 NO RMS Displacement 0.189486 0.001200 NO Predicted change in Energy=-1.109929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128764 -1.873428 1.720663 2 6 0 1.427436 -1.719125 1.829788 3 1 0 -0.568427 -1.072164 1.702227 4 1 0 -0.301206 -2.850634 1.647034 5 1 0 2.020925 -2.611802 1.845548 6 6 0 2.271426 -0.438221 1.959157 7 1 0 3.302916 -0.753094 2.071625 8 1 0 2.176085 0.129054 1.038327 9 6 0 1.929783 0.513105 3.152564 10 1 0 2.713677 1.261008 3.228409 11 1 0 1.924998 -0.088646 4.055787 12 6 0 0.601412 1.258525 3.057582 13 6 0 0.367152 2.395844 3.666700 14 1 0 -0.169975 0.808643 2.481100 15 1 0 -0.577624 2.892817 3.599526 16 1 0 1.110951 2.883817 4.263646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312351 0.000000 3 H 1.062281 2.101975 0.000000 4 H 1.070152 2.074105 1.799280 0.000000 5 H 2.034961 1.072077 3.015919 2.342806 0.000000 6 C 2.589923 1.539406 2.921072 3.540563 2.190916 7 H 3.384311 2.123470 3.901994 4.191616 2.269230 8 H 2.943984 2.145379 3.068555 3.922503 2.861463 9 C 3.315049 2.642904 3.295088 4.307977 3.388457 10 H 4.333562 3.534367 4.306405 5.338151 4.170236 11 H 3.444519 2.803766 3.567032 4.287966 3.355693 12 C 3.438005 3.325086 2.938983 4.437291 4.296915 13 C 4.697933 4.629408 4.094086 5.661385 5.579254 14 H 2.803750 3.060317 2.074329 3.755422 4.111376 15 H 5.171673 5.331252 4.395554 6.072549 6.334802 16 H 5.482959 5.216407 5.003095 6.459471 6.072650 6 7 8 9 10 6 C 0.000000 7 H 1.084327 0.000000 8 H 1.085734 1.765117 0.000000 9 C 1.563957 2.158051 2.162905 0.000000 10 H 2.166556 2.396239 2.523249 1.086094 0.000000 11 H 2.153618 2.505404 3.035705 1.085329 1.768653 12 C 2.621914 3.509537 2.798695 1.526186 2.119163 13 C 3.817576 4.591164 3.913939 2.500171 2.643128 14 H 2.790616 3.829839 2.836800 2.224228 3.013064 15 H 4.680140 5.539471 4.667016 3.485669 3.692314 16 H 4.206341 4.778785 4.373318 2.743221 2.504786 11 12 13 14 15 11 H 0.000000 12 C 2.136156 0.000000 13 C 2.958202 1.311257 0.000000 14 H 2.770141 1.062903 2.052647 0.000000 15 H 3.919236 2.086801 1.069624 2.400174 0.000000 16 H 3.088918 2.087054 1.071307 3.020693 1.814503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977842 1.198819 -0.051370 2 6 0 1.918713 -0.111974 -0.075687 3 1 0 1.196697 1.825437 0.303034 4 1 0 2.847004 1.713329 -0.405010 5 1 0 2.773211 -0.627483 -0.467392 6 6 0 0.792705 -1.067003 0.359972 7 1 0 1.128552 -2.072144 0.130486 8 1 0 0.663765 -0.976774 1.434240 9 6 0 -0.603516 -0.864356 -0.314908 10 1 0 -1.232841 -1.711716 -0.058920 11 1 0 -0.445788 -0.851169 -1.388634 12 6 0 -1.363179 0.398818 0.080750 13 6 0 -2.668323 0.506427 0.014303 14 1 0 -0.788350 1.232082 0.404798 15 1 0 -3.178901 1.407637 0.281185 16 1 0 -3.288808 -0.303587 -0.312156 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0097773 1.9357397 1.5911066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.3876876362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.680211864 A.U. after 13 cycles Convg = 0.2549D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001687305 0.000715732 -0.000548917 2 6 0.012109605 0.003320137 0.009061280 3 1 -0.003683815 0.006321416 -0.001056788 4 1 -0.000373412 -0.002969240 -0.000464474 5 1 0.002129736 -0.003322517 -0.000643402 6 6 -0.014663613 0.002684752 -0.003092273 7 1 -0.000497536 0.003355622 -0.002050438 8 1 0.004019571 -0.000106872 -0.000644158 9 6 -0.004547821 -0.005213827 -0.001486479 10 1 0.001560729 -0.003862115 0.002091477 11 1 0.001694575 0.001567798 0.001286342 12 6 0.009285351 -0.005902376 -0.001226381 13 6 0.000075668 0.004569900 0.001442262 14 1 -0.004858554 -0.003353570 -0.003631935 15 1 -0.002956784 0.000647683 -0.000352400 16 1 0.002393603 0.001547474 0.001316283 ------------------------------------------------------------------- Cartesian Forces: Max 0.014663613 RMS 0.004278897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008573621 RMS 0.003113063 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.35D-03 DEPred=-1.11D-03 R= 1.22D+00 SS= 1.41D+00 RLast= 7.60D-01 DXNew= 5.0454D-01 2.2788D+00 Trust test= 1.22D+00 RLast= 7.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00237 0.00281 0.01393 0.01454 Eigenvalues --- 0.03058 0.03069 0.03069 0.03087 0.03662 Eigenvalues --- 0.04351 0.05282 0.05459 0.09621 0.09800 Eigenvalues --- 0.12807 0.13145 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16066 0.16197 0.21910 0.22067 Eigenvalues --- 0.22128 0.22557 0.27469 0.28566 0.28614 Eigenvalues --- 0.33774 0.33875 0.33875 0.33875 0.33881 Eigenvalues --- 0.36287 0.37213 0.37230 0.37230 0.39948 Eigenvalues --- 0.60466 0.64776 RFO step: Lambda=-4.77631632D-03 EMin= 2.14333014D-03 Quartic linear search produced a step of -0.28539. Iteration 1 RMS(Cart)= 0.07617603 RMS(Int)= 0.00327803 Iteration 2 RMS(Cart)= 0.01076143 RMS(Int)= 0.00022766 Iteration 3 RMS(Cart)= 0.00004860 RMS(Int)= 0.00022622 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47998 0.00538 0.00399 0.00248 0.00646 2.48645 R2 2.00742 0.00720 0.00522 0.02044 0.02566 2.03308 R3 2.02229 0.00289 0.00702 0.00035 0.00737 2.02966 R4 2.02593 0.00394 0.00607 0.00477 0.01084 2.03677 R5 2.90906 -0.00857 0.00808 -0.04875 -0.04067 2.86838 R6 2.04908 -0.00166 -0.00369 0.00003 -0.00366 2.04542 R7 2.05174 0.00014 -0.00415 0.00463 0.00048 2.05222 R8 2.95545 -0.00709 -0.00012 -0.03222 -0.03235 2.92310 R9 2.05242 -0.00139 -0.00408 0.00089 -0.00319 2.04923 R10 2.05097 0.00019 -0.00407 0.00472 0.00066 2.05163 R11 2.88407 -0.00449 0.00589 -0.02362 -0.01773 2.86634 R12 2.47792 0.00707 0.00321 0.00783 0.01104 2.48896 R13 2.00860 0.00692 0.00485 0.02056 0.02541 2.03400 R14 2.02130 0.00293 0.00731 -0.00017 0.00714 2.02844 R15 2.02448 0.00310 0.00666 0.00135 0.00801 2.03249 A1 2.16788 -0.00115 0.00194 -0.01747 -0.01558 2.15230 A2 2.10677 -0.00027 0.00251 -0.00046 0.00200 2.10877 A3 2.00853 0.00142 -0.00448 0.01800 0.01347 2.02199 A4 2.03884 0.00406 0.00504 0.02593 0.03072 2.06956 A5 2.27492 -0.00836 -0.00160 -0.06020 -0.06204 2.21287 A6 1.96936 0.00431 -0.00344 0.03467 0.03098 2.00034 A7 1.86360 0.00259 -0.00920 0.02895 0.01915 1.88274 A8 1.89160 0.00323 0.00886 0.02441 0.03378 1.92537 A9 2.03812 -0.00633 0.00093 -0.05184 -0.05059 1.98753 A10 1.89993 -0.00283 -0.00089 -0.02970 -0.03081 1.86912 A11 1.88104 -0.00002 -0.00607 -0.00166 -0.00770 1.87334 A12 1.88617 0.00328 0.00544 0.02856 0.03469 1.92087 A13 1.89072 -0.00056 0.00038 -0.01397 -0.01320 1.87752 A14 1.87417 0.00328 0.00285 0.02778 0.03099 1.90516 A15 2.02611 -0.00569 -0.00086 -0.04270 -0.04329 1.98282 A16 1.90378 -0.00247 -0.00058 -0.02502 -0.02576 1.87801 A17 1.87153 0.00358 -0.00938 0.04570 0.03593 1.90745 A18 1.89521 0.00181 0.00738 0.00705 0.01468 1.90989 A19 2.15342 0.00047 -0.00261 0.00655 0.00399 2.15741 A20 2.04732 -0.00065 -0.00310 -0.00512 -0.00817 2.03915 A21 2.08220 0.00018 0.00573 -0.00141 0.00437 2.08657 A22 2.13131 -0.00092 0.00198 -0.00789 -0.00591 2.12540 A23 2.12925 0.00032 0.00146 0.00031 0.00177 2.13102 A24 2.02263 0.00060 -0.00345 0.00759 0.00414 2.02677 D1 3.13157 0.00140 0.01100 0.02818 0.03917 -3.11244 D2 0.00411 0.00033 0.00269 -0.01032 -0.00763 -0.00353 D3 -0.00509 0.00026 0.00498 0.01180 0.01678 0.01169 D4 -3.13255 -0.00080 -0.00333 -0.02670 -0.03002 3.12061 D5 3.09607 0.00058 0.02552 0.11165 0.13691 -3.05021 D6 -1.14293 0.00027 0.02395 0.10459 0.12882 -1.01411 D7 0.99092 0.00273 0.03951 0.12529 0.16478 1.15570 D8 -0.03184 -0.00046 0.01753 0.07439 0.09167 0.05982 D9 2.01235 -0.00076 0.01596 0.06733 0.08358 2.09592 D10 -2.13699 0.00170 0.03152 0.08804 0.11953 -2.01746 D11 2.95571 -0.00231 -0.07021 -0.09431 -0.16446 2.79126 D12 0.90182 -0.00086 -0.07128 -0.07243 -0.14348 0.75835 D13 -1.22188 -0.00192 -0.08260 -0.07433 -0.15641 -1.37830 D14 0.85984 -0.00146 -0.05445 -0.09636 -0.15121 0.70863 D15 -1.19406 -0.00002 -0.05551 -0.07447 -0.13022 -1.32428 D16 2.96542 -0.00108 -0.06684 -0.07638 -0.14316 2.82226 D17 -1.19080 0.00014 -0.05297 -0.07565 -0.12890 -1.31970 D18 3.03849 0.00159 -0.05404 -0.05376 -0.10792 2.93057 D19 0.91479 0.00053 -0.06537 -0.05566 -0.12086 0.79393 D20 -2.70351 0.00200 -0.01346 0.09536 0.08214 -2.62138 D21 0.46173 0.00168 -0.02563 0.09479 0.06935 0.53108 D22 -0.58766 0.00024 -0.02045 0.08387 0.06305 -0.52460 D23 2.57759 -0.00008 -0.03261 0.08330 0.05027 2.62786 D24 1.46718 0.00022 -0.02248 0.08289 0.06061 1.52778 D25 -1.65076 -0.00010 -0.03465 0.08232 0.04782 -1.60295 D26 -3.12303 0.00013 -0.00836 0.01057 0.00225 -3.12078 D27 0.01722 0.00025 -0.00789 0.01248 0.00462 0.02185 D28 -0.00554 0.00045 0.00414 0.01111 0.01521 0.00967 D29 3.13471 0.00057 0.00460 0.01302 0.01758 -3.13089 Item Value Threshold Converged? Maximum Force 0.008574 0.000450 NO RMS Force 0.003113 0.000300 NO Maximum Displacement 0.225345 0.001800 NO RMS Displacement 0.076292 0.001200 NO Predicted change in Energy=-3.299571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156395 -1.856031 1.733181 2 6 0 1.455939 -1.711971 1.880452 3 1 0 -0.522544 -1.027376 1.633950 4 1 0 -0.287569 -2.833056 1.689534 5 1 0 2.068588 -2.596332 1.945584 6 6 0 2.225388 -0.404631 1.933198 7 1 0 3.280941 -0.641598 1.968116 8 1 0 2.056837 0.168923 1.026555 9 6 0 1.905870 0.460269 3.175200 10 1 0 2.726109 1.156879 3.308892 11 1 0 1.869871 -0.176981 4.053442 12 6 0 0.605957 1.233199 3.059041 13 6 0 0.392006 2.392411 3.646587 14 1 0 -0.173876 0.786200 2.466946 15 1 0 -0.546851 2.905434 3.559666 16 1 0 1.145232 2.880361 4.239336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315772 0.000000 3 H 1.075860 2.108039 0.000000 4 H 1.074052 2.081610 1.821753 0.000000 5 H 2.061467 1.077811 3.045112 2.381822 0.000000 6 C 2.535212 1.517884 2.833459 3.503080 2.197338 7 H 3.360481 2.117550 3.837577 4.196947 2.300281 8 H 2.865561 2.151274 2.907451 3.866220 2.913999 9 C 3.241192 2.568548 3.238168 4.226626 3.298673 10 H 4.261915 3.447329 4.257951 5.255869 4.046917 11 H 3.337486 2.692475 3.507244 4.159007 3.214936 12 C 3.391659 3.284139 2.900793 4.382735 4.247868 13 C 4.665393 4.593162 4.072106 5.621155 5.530994 14 H 2.762041 3.039923 2.025959 3.703553 4.091697 15 H 5.148023 5.305785 4.379037 6.041100 6.302001 16 H 5.449038 5.172078 4.983966 6.418531 6.008998 6 7 8 9 10 6 C 0.000000 7 H 1.082389 0.000000 8 H 1.085990 1.744108 0.000000 9 C 1.546840 2.135881 2.173557 0.000000 10 H 2.140461 2.310853 2.575470 1.084403 0.000000 11 H 2.161863 2.560386 3.052319 1.085676 1.751194 12 C 2.563702 3.443911 2.714542 1.516801 2.136187 13 C 3.757717 4.513139 3.818394 2.499432 2.662445 14 H 2.731196 3.771366 2.726140 2.221080 3.042398 15 H 4.613809 5.455865 4.548003 3.484606 3.719219 16 H 4.156463 4.703604 4.301730 2.750963 2.516999 11 12 13 14 15 11 H 0.000000 12 C 2.138906 0.000000 13 C 2.991888 1.317102 0.000000 14 H 2.760722 1.076348 2.071639 0.000000 15 H 3.947865 2.091880 1.073405 2.413358 0.000000 16 H 3.147539 2.096916 1.075545 3.044162 1.823657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956637 1.174819 -0.050867 2 6 0 1.893835 -0.138453 -0.102129 3 1 0 1.183327 1.787100 0.378759 4 1 0 2.812327 1.700175 -0.432158 5 1 0 2.725137 -0.678219 -0.525528 6 6 0 0.768636 -1.015601 0.416050 7 1 0 1.072531 -2.048095 0.301290 8 1 0 0.615102 -0.844143 1.477372 9 6 0 -0.564784 -0.839985 -0.348060 10 1 0 -1.167950 -1.721517 -0.160916 11 1 0 -0.362166 -0.801028 -1.413949 12 6 0 -1.342352 0.395710 0.063201 13 6 0 -2.656051 0.478955 0.018227 14 1 0 -0.767914 1.242298 0.397617 15 1 0 -3.175577 1.375358 0.298855 16 1 0 -3.270348 -0.344601 -0.299879 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2152268 1.9692514 1.6373131 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.9368100367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.682943999 A.U. after 12 cycles Convg = 0.3467D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002854356 -0.000534576 -0.002057268 2 6 0.002444775 -0.001397568 -0.002286623 3 1 0.002293570 -0.003209220 -0.000750471 4 1 -0.000587222 0.000438526 0.000957952 5 1 -0.002055438 0.000157747 0.001738665 6 6 -0.000126115 -0.002143579 -0.000623144 7 1 0.001256374 -0.000014830 -0.001817617 8 1 -0.000480877 0.000749860 0.001550561 9 6 -0.000614297 0.001709676 -0.001168187 10 1 -0.001384613 0.001855703 0.002651201 11 1 0.000231925 -0.000980958 -0.001103931 12 6 0.000807445 0.001889463 0.001448616 13 6 -0.000731662 0.000205019 -0.001548275 14 1 0.002030978 0.001710039 0.003425442 15 1 -0.000050937 0.000132007 -0.000226729 16 1 -0.000179549 -0.000567309 -0.000190192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425442 RMS 0.001524677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006188315 RMS 0.002030922 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.73D-03 DEPred=-3.30D-03 R= 8.28D-01 SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6902D+00 Trust test= 8.28D-01 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00223 0.00300 0.01397 0.01478 Eigenvalues --- 0.03038 0.03069 0.03082 0.03089 0.03820 Eigenvalues --- 0.04578 0.05055 0.05324 0.09314 0.09391 Eigenvalues --- 0.12838 0.13024 0.15051 0.15963 0.15999 Eigenvalues --- 0.16000 0.16031 0.16096 0.21339 0.21990 Eigenvalues --- 0.22085 0.23596 0.27358 0.28572 0.32334 Eigenvalues --- 0.33849 0.33873 0.33875 0.33875 0.36180 Eigenvalues --- 0.36759 0.37192 0.37230 0.37663 0.43305 Eigenvalues --- 0.60860 0.65380 RFO step: Lambda=-3.08720706D-03 EMin= 1.33047964D-03 Quartic linear search produced a step of 0.01621. Iteration 1 RMS(Cart)= 0.13174624 RMS(Int)= 0.01321011 Iteration 2 RMS(Cart)= 0.02103079 RMS(Int)= 0.00020657 Iteration 3 RMS(Cart)= 0.00031119 RMS(Int)= 0.00001505 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48645 0.00170 0.00010 -0.00028 -0.00018 2.48627 R2 2.03308 -0.00385 0.00042 -0.00421 -0.00380 2.02928 R3 2.02966 -0.00020 0.00012 -0.00728 -0.00716 2.02250 R4 2.03677 -0.00119 0.00018 -0.00637 -0.00620 2.03057 R5 2.86838 0.00438 -0.00066 -0.01999 -0.02065 2.84773 R6 2.04542 0.00117 -0.00006 0.00612 0.00606 2.05148 R7 2.05222 -0.00082 0.00001 0.00488 0.00489 2.05711 R8 2.92310 0.00595 -0.00052 0.00070 0.00018 2.92328 R9 2.04923 0.00047 -0.00005 0.00554 0.00549 2.05471 R10 2.05163 -0.00032 0.00001 0.00588 0.00589 2.05752 R11 2.86634 -0.00011 -0.00029 -0.01818 -0.01847 2.84787 R12 2.48896 -0.00092 0.00018 -0.00034 -0.00016 2.48880 R13 2.03400 -0.00407 0.00041 -0.00434 -0.00393 2.03008 R14 2.02844 0.00013 0.00012 -0.00707 -0.00695 2.02149 R15 2.03249 -0.00049 0.00013 -0.00707 -0.00694 2.02555 A1 2.15230 0.00005 -0.00025 -0.00960 -0.00986 2.14244 A2 2.10877 0.00060 0.00003 -0.00047 -0.00045 2.10833 A3 2.02199 -0.00064 0.00022 0.01002 0.01024 2.03223 A4 2.06956 -0.00341 0.00050 -0.00748 -0.00699 2.06257 A5 2.21287 0.00377 -0.00101 -0.01289 -0.01391 2.19897 A6 2.00034 -0.00035 0.00050 0.02047 0.02096 2.02131 A7 1.88274 -0.00221 0.00031 0.01000 0.01031 1.89305 A8 1.92537 -0.00082 0.00055 0.01026 0.01077 1.93615 A9 1.98753 0.00580 -0.00082 -0.00073 -0.00157 1.98596 A10 1.86912 0.00049 -0.00050 -0.02194 -0.02245 1.84666 A11 1.87334 -0.00152 -0.00012 -0.00494 -0.00506 1.86828 A12 1.92087 -0.00204 0.00056 0.00541 0.00593 1.92680 A13 1.87752 0.00100 -0.00021 0.00375 0.00349 1.88101 A14 1.90516 -0.00306 0.00050 0.00057 0.00107 1.90623 A15 1.98282 0.00619 -0.00070 0.00608 0.00534 1.98816 A16 1.87801 0.00050 -0.00042 -0.01872 -0.01912 1.85889 A17 1.90745 -0.00442 0.00058 0.00651 0.00704 1.91449 A18 1.90989 -0.00046 0.00024 0.00037 0.00060 1.91050 A19 2.15741 0.00179 0.00006 0.01206 0.01211 2.16952 A20 2.03915 -0.00009 -0.00013 0.00187 0.00173 2.04089 A21 2.08657 -0.00170 0.00007 -0.01400 -0.01394 2.07264 A22 2.12540 0.00017 -0.00010 -0.00522 -0.00532 2.12008 A23 2.13102 -0.00044 0.00003 -0.00342 -0.00339 2.12763 A24 2.02677 0.00027 0.00007 0.00864 0.00871 2.03548 D1 -3.11244 0.00074 0.00064 0.01803 0.01868 -3.09377 D2 -0.00353 0.00110 -0.00012 0.02201 0.02187 0.01835 D3 0.01169 0.00071 0.00027 0.01408 0.01436 0.02605 D4 3.12061 0.00107 -0.00049 0.01806 0.01756 3.13817 D5 -3.05021 0.00184 0.00222 0.23358 0.23579 -2.81442 D6 -1.01411 0.00071 0.00209 0.21866 0.22073 -0.79338 D7 1.15570 0.00171 0.00267 0.23337 0.23605 1.39174 D8 0.05982 0.00214 0.00149 0.23700 0.23849 0.29831 D9 2.09592 0.00100 0.00136 0.22207 0.22343 2.31935 D10 -2.01746 0.00200 0.00194 0.23679 0.23875 -1.77871 D11 2.79126 -0.00091 -0.00267 -0.02955 -0.03223 2.75903 D12 0.75835 -0.00044 -0.00233 -0.00977 -0.01209 0.74625 D13 -1.37830 -0.00186 -0.00254 -0.01485 -0.01738 -1.39568 D14 0.70863 -0.00062 -0.00245 -0.03824 -0.04070 0.66793 D15 -1.32428 -0.00015 -0.00211 -0.01846 -0.02057 -1.34485 D16 2.82226 -0.00157 -0.00232 -0.02354 -0.02585 2.79641 D17 -1.31970 0.00073 -0.00209 -0.01226 -0.01436 -1.33406 D18 2.93057 0.00119 -0.00175 0.00753 0.00578 2.93635 D19 0.79393 -0.00022 -0.00196 0.00244 0.00049 0.79442 D20 -2.62138 0.00002 0.00133 0.16082 0.16213 -2.45924 D21 0.53108 -0.00006 0.00112 0.16852 0.16964 0.70073 D22 -0.52460 0.00225 0.00102 0.17422 0.17525 -0.34935 D23 2.62786 0.00216 0.00082 0.18192 0.18276 2.81062 D24 1.52778 0.00003 0.00098 0.15560 0.15657 1.68435 D25 -1.60295 -0.00006 0.00078 0.16330 0.16408 -1.43887 D26 -3.12078 -0.00025 0.00004 0.00674 0.00676 -3.11402 D27 0.02185 -0.00020 0.00007 0.00848 0.00853 0.03038 D28 0.00967 -0.00015 0.00025 -0.00105 -0.00079 0.00888 D29 -3.13089 -0.00010 0.00029 0.00068 0.00099 -3.12990 Item Value Threshold Converged? Maximum Force 0.006188 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.637745 0.001800 NO RMS Displacement 0.145841 0.001200 NO Predicted change in Energy=-2.311834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177555 -1.885935 1.596987 2 6 0 1.441230 -1.708421 1.917332 3 1 0 -0.464449 -1.079289 1.296470 4 1 0 -0.258041 -2.863499 1.606348 5 1 0 2.028436 -2.573757 2.164314 6 6 0 2.172555 -0.391006 1.939587 7 1 0 3.239464 -0.589507 1.910998 8 1 0 1.954939 0.189789 1.044982 9 6 0 1.901936 0.451492 3.208433 10 1 0 2.726870 1.150132 3.325138 11 1 0 1.921498 -0.198889 4.081413 12 6 0 0.598110 1.206460 3.173822 13 6 0 0.436033 2.429359 3.635102 14 1 0 -0.249654 0.694628 2.757431 15 1 0 -0.517315 2.913936 3.609996 16 1 0 1.249127 2.990205 4.051328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315678 0.000000 3 H 1.073851 2.100688 0.000000 4 H 1.070264 2.078085 1.822645 0.000000 5 H 2.054440 1.074531 3.033326 2.371340 0.000000 6 C 2.516389 1.506956 2.800201 3.483112 2.199017 7 H 3.339852 2.117936 3.786357 4.182868 2.338377 8 H 2.787909 2.151301 2.743583 3.812478 2.982532 9 C 3.321718 2.558205 3.405682 4.268646 3.202861 10 H 4.324722 3.436003 4.389799 5.288967 3.962660 11 H 3.472728 2.681901 3.771440 4.239869 3.053966 12 C 3.496596 3.284228 3.142949 4.444608 4.165931 13 C 4.779381 4.591556 4.311691 5.710686 5.452535 14 H 2.861546 3.056060 2.308100 3.739697 4.027881 15 H 5.251077 5.297848 4.615305 6.120505 6.219777 16 H 5.563164 5.164100 5.204456 6.520379 5.926704 6 7 8 9 10 6 C 0.000000 7 H 1.085594 0.000000 8 H 1.088576 1.734154 0.000000 9 C 1.546935 2.134478 2.179867 0.000000 10 H 2.145256 2.299759 2.591765 1.087306 0.000000 11 H 2.165031 2.569109 3.061390 1.088794 1.743684 12 C 2.560100 3.434672 2.721501 1.507030 2.134875 13 C 3.720852 4.466018 3.745861 2.498576 2.642052 14 H 2.777511 3.813056 2.836825 2.211755 3.064225 15 H 4.576932 5.410554 4.484676 3.475293 3.703631 16 H 4.092036 4.621341 4.168767 2.753488 2.469199 11 12 13 14 15 11 H 0.000000 12 C 2.133093 0.000000 13 C 3.051801 1.317016 0.000000 14 H 2.695404 1.074270 2.061496 0.000000 15 H 3.982426 2.085640 1.069727 2.392454 0.000000 16 H 3.259342 2.091790 1.071874 3.031532 1.822336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071504 1.114634 -0.000057 2 6 0 1.869733 -0.177721 -0.141884 3 1 0 1.426643 1.742481 0.585706 4 1 0 2.913744 1.591190 -0.457211 5 1 0 2.586271 -0.743998 -0.708028 6 6 0 0.730615 -0.966477 0.450730 7 1 0 1.002318 -2.017517 0.448365 8 1 0 0.576744 -0.702347 1.495506 9 6 0 -0.593775 -0.838733 -0.338370 10 1 0 -1.209885 -1.700818 -0.094543 11 1 0 -0.383017 -0.900794 -1.404767 12 6 0 -1.356751 0.428538 -0.050218 13 6 0 -2.667510 0.497483 0.057903 14 1 0 -0.781418 1.329599 0.055310 15 1 0 -3.164810 1.427095 0.239095 16 1 0 -3.289485 -0.371236 -0.028060 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4016784 1.9202387 1.6193290 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6752472053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.686127088 A.U. after 13 cycles Convg = 0.3447D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016216 0.000921906 -0.002031943 2 6 -0.002170320 -0.002644894 -0.002465627 3 1 0.000226730 -0.000176468 -0.000270161 4 1 -0.002424005 -0.001716407 0.000155285 5 1 0.000574972 -0.000175841 0.003715037 6 6 0.007224334 0.002028886 -0.005843052 7 1 -0.000410776 -0.001210714 -0.000672932 8 1 -0.002779066 -0.000006358 0.003973701 9 6 0.004480569 0.001381722 0.003679397 10 1 -0.003048686 0.001371111 0.001112023 11 1 -0.000811741 -0.000899092 -0.002618780 12 6 -0.002198360 0.002798383 0.000970099 13 6 0.001405665 -0.002632951 -0.002302766 14 1 0.000803668 -0.002347010 0.001407425 15 1 -0.002127365 0.001942749 -0.000118309 16 1 0.001270599 0.001364977 0.001310602 ------------------------------------------------------------------- Cartesian Forces: Max 0.007224334 RMS 0.002361573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005176476 RMS 0.001540381 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.18D-03 DEPred=-2.31D-03 R= 1.38D+00 SS= 1.41D+00 RLast= 7.10D-01 DXNew= 1.4270D+00 2.1300D+00 Trust test= 1.38D+00 RLast= 7.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00197 0.00374 0.01390 0.01461 Eigenvalues --- 0.03016 0.03069 0.03076 0.03083 0.03763 Eigenvalues --- 0.04635 0.05302 0.07190 0.09301 0.09374 Eigenvalues --- 0.12608 0.12926 0.15713 0.15920 0.15999 Eigenvalues --- 0.16000 0.16033 0.17138 0.21348 0.21959 Eigenvalues --- 0.22069 0.25992 0.28243 0.28574 0.33183 Eigenvalues --- 0.33843 0.33874 0.33875 0.33875 0.35583 Eigenvalues --- 0.36625 0.37207 0.37230 0.37490 0.60463 Eigenvalues --- 0.64133 1.42680 RFO step: Lambda=-1.44826017D-03 EMin= 3.39580518D-05 Quartic linear search produced a step of 0.97083. Iteration 1 RMS(Cart)= 0.13060243 RMS(Int)= 0.05652526 Iteration 2 RMS(Cart)= 0.09433411 RMS(Int)= 0.00513052 Iteration 3 RMS(Cart)= 0.00683111 RMS(Int)= 0.00011140 Iteration 4 RMS(Cart)= 0.00001950 RMS(Int)= 0.00011000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48627 0.00278 -0.00017 0.00441 0.00423 2.49051 R2 2.02928 -0.00019 -0.00368 -0.00364 -0.00733 2.02196 R3 2.02250 0.00256 -0.00695 0.00404 -0.00291 2.01960 R4 2.03057 0.00131 -0.00602 0.00047 -0.00554 2.02503 R5 2.84773 0.00518 -0.02005 0.01152 -0.00853 2.83920 R6 2.05148 -0.00016 0.00588 0.00208 0.00796 2.05944 R7 2.05711 -0.00271 0.00474 -0.00547 -0.00072 2.05639 R8 2.92328 0.00448 0.00017 0.01700 0.01718 2.94046 R9 2.05471 -0.00131 0.00533 -0.00111 0.00421 2.05893 R10 2.05752 -0.00158 0.00572 -0.00261 0.00311 2.06063 R11 2.84787 0.00127 -0.01793 -0.00135 -0.01927 2.82860 R12 2.48880 0.00017 -0.00016 0.00012 -0.00004 2.48876 R13 2.03008 -0.00006 -0.00381 -0.00359 -0.00741 2.02267 R14 2.02149 0.00278 -0.00675 0.00490 -0.00185 2.01964 R15 2.02555 0.00219 -0.00673 0.00292 -0.00382 2.02173 A1 2.14244 -0.00099 -0.00957 -0.00826 -0.01783 2.12460 A2 2.10833 0.00193 -0.00043 0.01073 0.01030 2.11862 A3 2.03223 -0.00093 0.00994 -0.00240 0.00753 2.03976 A4 2.06257 0.00121 -0.00679 -0.00026 -0.00728 2.05529 A5 2.19897 -0.00071 -0.01350 -0.00575 -0.01948 2.17949 A6 2.02131 -0.00048 0.02035 0.00692 0.02704 2.04835 A7 1.89305 0.00027 0.01001 0.00297 0.01299 1.90604 A8 1.93615 0.00000 0.01046 0.00135 0.01178 1.94793 A9 1.98596 -0.00083 -0.00152 -0.00026 -0.00181 1.98415 A10 1.84666 0.00101 -0.02180 0.00143 -0.02043 1.82623 A11 1.86828 0.00067 -0.00492 0.00291 -0.00204 1.86624 A12 1.92680 -0.00093 0.00576 -0.00794 -0.00226 1.92454 A13 1.88101 0.00229 0.00339 0.02346 0.02677 1.90777 A14 1.90623 -0.00138 0.00104 -0.01172 -0.01060 1.89563 A15 1.98816 -0.00004 0.00518 0.00675 0.01179 1.99995 A16 1.85889 0.00063 -0.01857 -0.00174 -0.02024 1.83865 A17 1.91449 -0.00173 0.00684 -0.01686 -0.01041 1.90408 A18 1.91050 0.00031 0.00059 -0.00021 0.00037 1.91087 A19 2.16952 0.00076 0.01176 0.00908 0.02083 2.19035 A20 2.04089 -0.00251 0.00168 -0.01038 -0.00871 2.03218 A21 2.07264 0.00175 -0.01353 0.00139 -0.01215 2.06049 A22 2.12008 0.00058 -0.00516 0.00177 -0.00339 2.11669 A23 2.12763 0.00021 -0.00329 -0.00114 -0.00444 2.12319 A24 2.03548 -0.00078 0.00845 -0.00063 0.00783 2.04330 D1 -3.09377 -0.00009 0.01813 0.00121 0.01957 -3.07420 D2 0.01835 0.00066 0.02124 0.04024 0.06125 0.07960 D3 0.02605 0.00012 0.01395 0.00535 0.01951 0.04557 D4 3.13817 0.00088 0.01705 0.04437 0.06120 -3.08381 D5 -2.81442 0.00103 0.22891 0.14112 0.36988 -2.44453 D6 -0.79338 0.00241 0.21429 0.14534 0.35947 -0.43391 D7 1.39174 0.00052 0.22916 0.13557 0.36460 1.75634 D8 0.29831 0.00180 0.23153 0.17923 0.41091 0.70923 D9 2.31935 0.00318 0.21691 0.18345 0.40050 2.71985 D10 -1.77871 0.00129 0.23178 0.17369 0.40563 -1.37308 D11 2.75903 0.00168 -0.03129 0.02127 -0.01017 2.74886 D12 0.74625 0.00043 -0.01174 0.01680 0.00508 0.75133 D13 -1.39568 0.00109 -0.01687 0.02115 0.00439 -1.39129 D14 0.66793 0.00139 -0.03952 0.01573 -0.02391 0.64401 D15 -1.34485 0.00014 -0.01997 0.01126 -0.00866 -1.35351 D16 2.79641 0.00080 -0.02510 0.01561 -0.00935 2.78706 D17 -1.33406 0.00029 -0.01394 0.01647 0.00237 -1.33169 D18 2.93635 -0.00096 0.00561 0.01200 0.01762 2.95397 D19 0.79442 -0.00029 0.00048 0.01635 0.01693 0.81136 D20 -2.45924 -0.00017 0.15740 -0.00693 0.15050 -2.30874 D21 0.70073 -0.00016 0.16470 -0.01229 0.15246 0.85319 D22 -0.34935 0.00149 0.17014 0.01560 0.18565 -0.16370 D23 2.81062 0.00149 0.17743 0.01024 0.18760 2.99822 D24 1.68435 0.00143 0.15200 0.00371 0.15573 1.84008 D25 -1.43887 0.00143 0.15929 -0.00165 0.15769 -1.28118 D26 -3.11402 -0.00030 0.00656 -0.01138 -0.00484 -3.11886 D27 0.03038 -0.00033 0.00828 -0.01162 -0.00336 0.02702 D28 0.00888 -0.00035 -0.00076 -0.00604 -0.00678 0.00210 D29 -3.12990 -0.00038 0.00096 -0.00628 -0.00530 -3.13521 Item Value Threshold Converged? Maximum Force 0.005176 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.963075 0.001800 NO RMS Displacement 0.210687 0.001200 NO Predicted change in Energy=-4.632492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227074 -1.953458 1.398887 2 6 0 1.385375 -1.702255 1.975209 3 1 0 -0.266109 -1.227508 0.786833 4 1 0 -0.254040 -2.901704 1.506267 5 1 0 1.853045 -2.495973 2.522583 6 6 0 2.095541 -0.378840 1.935606 7 1 0 3.164635 -0.549235 1.810367 8 1 0 1.806277 0.205247 1.064208 9 6 0 1.919854 0.463802 3.231869 10 1 0 2.738016 1.179036 3.310242 11 1 0 2.029606 -0.195764 4.093257 12 6 0 0.618092 1.196547 3.326750 13 6 0 0.476333 2.464718 3.652514 14 1 0 -0.265443 0.626032 3.127927 15 1 0 -0.490305 2.915623 3.719772 16 1 0 1.320341 3.089431 3.857391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317919 0.000000 3 H 1.069974 2.089263 0.000000 4 H 1.068724 2.084769 1.822269 0.000000 5 H 2.049584 1.071598 3.018716 2.374305 0.000000 6 C 2.501731 1.502442 2.759946 3.474148 2.210339 7 H 3.281832 2.126592 3.643855 4.161000 2.453020 8 H 2.695534 2.155376 2.534661 3.754127 3.070120 9 C 3.473971 2.560599 3.690144 4.362356 3.044309 10 H 4.446417 3.451636 4.602587 5.372072 3.861253 11 H 3.687579 2.677812 4.155387 4.385165 2.790906 12 C 3.713770 3.289140 3.620640 4.568417 3.975739 13 C 4.966009 4.582944 4.732429 5.825660 5.270725 14 H 3.144189 3.078129 2.986023 3.882632 3.821171 15 H 5.441423 5.280764 5.081134 6.228701 6.017468 16 H 5.715785 5.148504 5.530018 6.625719 5.767341 6 7 8 9 10 6 C 0.000000 7 H 1.089808 0.000000 8 H 1.088194 1.723697 0.000000 9 C 1.556024 2.143920 2.185980 0.000000 10 H 2.174713 2.327778 2.619365 1.089537 0.000000 11 H 2.166408 2.573872 3.063629 1.090440 1.733502 12 C 2.569043 3.439775 2.741087 1.496831 2.120060 13 C 3.695326 4.438963 3.684195 2.502871 2.623993 14 H 2.829424 3.857804 2.954322 2.193774 3.059381 15 H 4.552288 5.386061 4.435363 3.472512 3.688563 16 H 4.040185 4.564167 4.044319 2.764891 2.441061 11 12 13 14 15 11 H 0.000000 12 C 2.125660 0.000000 13 C 3.112086 1.316995 0.000000 14 H 2.621919 1.070351 2.050900 0.000000 15 H 4.021214 2.082842 1.068749 2.375514 0.000000 16 H 3.369153 2.087520 1.069855 3.019132 1.824167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260485 1.012860 0.066021 2 6 0 1.826301 -0.197634 -0.222250 3 1 0 1.869756 1.568862 0.892481 4 1 0 3.035234 1.477062 -0.505339 5 1 0 2.305558 -0.721852 -1.024640 6 6 0 0.696772 -0.895320 0.481121 7 1 0 0.951886 -1.946482 0.614006 8 1 0 0.558737 -0.516010 1.491683 9 6 0 -0.648381 -0.850785 -0.299769 10 1 0 -1.285069 -1.670151 0.032433 11 1 0 -0.446435 -1.050771 -1.352519 12 6 0 -1.400652 0.436906 -0.171538 13 6 0 -2.683659 0.548900 0.103832 14 1 0 -0.841128 1.334184 -0.337301 15 1 0 -3.157823 1.505089 0.159472 16 1 0 -3.295911 -0.309492 0.285217 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6396504 1.8248629 1.5815907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.6146299399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.689271554 A.U. after 13 cycles Convg = 0.4586D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004750905 0.001954345 -0.000265092 2 6 -0.009715313 -0.000390312 -0.001779168 3 1 -0.003362241 0.002781377 -0.000282916 4 1 -0.001505524 -0.003383613 -0.001583384 5 1 0.003486792 0.001081657 0.005946243 6 6 0.013421159 0.006078501 -0.006952136 7 1 -0.001834946 -0.002458767 0.001720517 8 1 -0.005115075 -0.001115295 0.004081443 9 6 0.010552623 -0.000584905 0.006310032 10 1 -0.002240354 -0.001128078 -0.002784272 11 1 -0.002110985 -0.000851727 -0.002389387 12 6 -0.007595258 0.002339767 -0.000264836 13 6 0.003733342 -0.004545038 -0.002406035 14 1 -0.002166647 -0.005421749 -0.001007452 15 1 -0.002466861 0.002401008 0.000346393 16 1 0.002168382 0.003242829 0.001310048 ------------------------------------------------------------------- Cartesian Forces: Max 0.013421159 RMS 0.004267411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007602473 RMS 0.002576013 Search for a local minimum. Step number 6 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 5 6 DE= -3.14D-03 DEPred=-4.63D-03 R= 6.79D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 2.4000D+00 3.1074D+00 Trust test= 6.79D-01 RLast= 1.04D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00184 0.00407 0.01213 0.01451 Eigenvalues --- 0.02788 0.03069 0.03081 0.03181 0.03683 Eigenvalues --- 0.04350 0.05018 0.05270 0.08985 0.09429 Eigenvalues --- 0.10618 0.12964 0.15359 0.15951 0.16000 Eigenvalues --- 0.16023 0.16065 0.16450 0.21863 0.21899 Eigenvalues --- 0.22222 0.22832 0.27767 0.28591 0.33055 Eigenvalues --- 0.33734 0.33874 0.33875 0.33901 0.35089 Eigenvalues --- 0.36497 0.37190 0.37231 0.37491 0.60206 Eigenvalues --- 0.64006 1.44997 RFO step: Lambda=-1.61134741D-03 EMin= 4.54893738D-04 Quartic linear search produced a step of 0.16240. Iteration 1 RMS(Cart)= 0.08161069 RMS(Int)= 0.00257302 Iteration 2 RMS(Cart)= 0.00354985 RMS(Int)= 0.00006683 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00006662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49051 0.00078 0.00069 0.00030 0.00099 2.49150 R2 2.02196 0.00360 -0.00119 0.00061 -0.00058 2.02137 R3 2.01960 0.00352 -0.00047 0.00535 0.00488 2.02448 R4 2.02503 0.00376 -0.00090 0.00533 0.00443 2.02946 R5 2.83920 0.00125 -0.00139 0.00857 0.00719 2.84639 R6 2.05944 -0.00161 0.00129 -0.00155 -0.00025 2.05918 R7 2.05639 -0.00251 -0.00012 -0.00520 -0.00532 2.05107 R8 2.94046 -0.00319 0.00279 -0.00273 0.00006 2.94052 R9 2.05893 -0.00262 0.00068 -0.00415 -0.00347 2.05546 R10 2.06063 -0.00158 0.00051 -0.00397 -0.00347 2.05717 R11 2.82860 0.00440 -0.00313 0.01609 0.01296 2.84156 R12 2.48876 0.00050 -0.00001 -0.00112 -0.00113 2.48763 R13 2.02267 0.00487 -0.00120 0.00358 0.00238 2.02505 R14 2.01964 0.00327 -0.00030 0.00506 0.00476 2.02440 R15 2.02173 0.00386 -0.00062 0.00612 0.00550 2.02723 A1 2.12460 0.00039 -0.00290 0.00691 0.00396 2.12857 A2 2.11862 0.00079 0.00167 0.00143 0.00305 2.12168 A3 2.03976 -0.00117 0.00122 -0.00801 -0.00683 2.03293 A4 2.05529 0.00497 -0.00118 0.01026 0.00903 2.06432 A5 2.17949 -0.00047 -0.00316 0.01304 0.00983 2.18932 A6 2.04835 -0.00450 0.00439 -0.02331 -0.01896 2.02938 A7 1.90604 0.00181 0.00211 -0.00116 0.00101 1.90705 A8 1.94793 0.00023 0.00191 -0.01383 -0.01216 1.93577 A9 1.98415 -0.00627 -0.00029 -0.00912 -0.00957 1.97458 A10 1.82623 0.00176 -0.00332 0.02555 0.02228 1.84851 A11 1.86624 0.00254 -0.00033 0.01261 0.01231 1.87856 A12 1.92454 0.00075 -0.00037 -0.00973 -0.01035 1.91420 A13 1.90777 0.00077 0.00435 0.00007 0.00441 1.91218 A14 1.89563 0.00161 -0.00172 -0.00551 -0.00724 1.88839 A15 1.99995 -0.00760 0.00191 -0.01373 -0.01187 1.98807 A16 1.83865 0.00073 -0.00329 0.01650 0.01322 1.85187 A17 1.90408 0.00371 -0.00169 0.00072 -0.00104 1.90304 A18 1.91087 0.00144 0.00006 0.00454 0.00451 1.91538 A19 2.19035 -0.00307 0.00338 -0.00882 -0.00558 2.18477 A20 2.03218 -0.00185 -0.00141 -0.00203 -0.00358 2.02859 A21 2.06049 0.00492 -0.00197 0.01139 0.00928 2.06977 A22 2.11669 0.00058 -0.00055 0.00331 0.00275 2.11944 A23 2.12319 0.00112 -0.00072 0.00314 0.00242 2.12561 A24 2.04330 -0.00170 0.00127 -0.00643 -0.00516 2.03814 D1 -3.07420 -0.00219 0.00318 -0.04694 -0.04376 -3.11796 D2 0.07960 -0.00189 0.00995 -0.04604 -0.03609 0.04351 D3 0.04557 -0.00160 0.00317 -0.02845 -0.02527 0.02030 D4 -3.08381 -0.00131 0.00994 -0.02754 -0.01760 -3.10142 D5 -2.44453 -0.00034 0.06007 0.10258 0.16267 -2.28187 D6 -0.43391 0.00302 0.05838 0.12510 0.18340 -0.25051 D7 1.75634 -0.00078 0.05921 0.09328 0.15255 1.90889 D8 0.70923 -0.00011 0.06673 0.10328 0.17002 0.87925 D9 2.71985 0.00326 0.06504 0.12579 0.19076 2.91061 D10 -1.37308 -0.00055 0.06587 0.09397 0.15991 -1.21317 D11 2.74886 0.00282 -0.00165 -0.04902 -0.05075 2.69810 D12 0.75133 0.00068 0.00083 -0.06563 -0.06483 0.68650 D13 -1.39129 0.00287 0.00071 -0.05780 -0.05715 -1.44844 D14 0.64401 0.00265 -0.00388 -0.05068 -0.05457 0.58944 D15 -1.35351 0.00051 -0.00141 -0.06729 -0.06865 -1.42216 D16 2.78706 0.00269 -0.00152 -0.05945 -0.06097 2.72609 D17 -1.33169 -0.00114 0.00039 -0.08260 -0.08219 -1.41388 D18 2.95397 -0.00328 0.00286 -0.09921 -0.09627 2.85770 D19 0.81136 -0.00109 0.00275 -0.09138 -0.08859 0.72276 D20 -2.30874 0.00042 0.02444 0.02328 0.04767 -2.26107 D21 0.85319 0.00005 0.02476 -0.00895 0.01584 0.86903 D22 -0.16370 -0.00111 0.03015 0.01419 0.04428 -0.11942 D23 2.99822 -0.00148 0.03047 -0.01803 0.01246 3.01069 D24 1.84008 0.00259 0.02529 0.03673 0.06200 1.90208 D25 -1.28118 0.00222 0.02561 0.00451 0.03018 -1.25100 D26 -3.11886 -0.00028 -0.00079 -0.01941 -0.02026 -3.13912 D27 0.02702 -0.00045 -0.00055 -0.02293 -0.02354 0.00347 D28 0.00210 0.00003 -0.00110 0.01315 0.01211 0.01421 D29 -3.13521 -0.00015 -0.00086 0.00962 0.00882 -3.12638 Item Value Threshold Converged? Maximum Force 0.007602 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.239806 0.001800 NO RMS Displacement 0.082203 0.001200 NO Predicted change in Energy=-1.047582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267657 -2.022946 1.336210 2 6 0 1.365227 -1.696303 1.989612 3 1 0 -0.213038 -1.345297 0.662484 4 1 0 -0.188052 -2.985625 1.451436 5 1 0 1.810903 -2.430348 2.634518 6 6 0 2.050056 -0.356001 1.931524 7 1 0 3.113242 -0.503329 1.743593 8 1 0 1.679377 0.232649 1.098377 9 6 0 1.912912 0.458300 3.250394 10 1 0 2.743754 1.155026 3.336255 11 1 0 2.009334 -0.231229 4.087243 12 6 0 0.620980 1.219079 3.365326 13 6 0 0.517145 2.496063 3.667710 14 1 0 -0.274710 0.663302 3.172462 15 1 0 -0.437015 2.978314 3.735725 16 1 0 1.380523 3.104046 3.856811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318443 0.000000 3 H 1.069665 2.091745 0.000000 4 H 1.071308 2.089178 1.820370 0.000000 5 H 2.057471 1.073942 3.026977 2.388271 0.000000 6 C 2.511981 1.506245 2.776826 3.486335 2.203249 7 H 3.251545 2.130555 3.597477 4.140735 2.490629 8 H 2.671559 2.147987 2.502229 3.737543 3.077105 9 C 3.539427 2.555747 3.803933 4.417117 2.955333 10 H 4.497860 3.441491 4.705665 5.412303 3.770616 11 H 3.716432 2.638440 4.231909 4.400304 2.643086 12 C 3.840947 3.308466 3.817979 4.690101 3.907469 13 C 5.091127 4.594691 4.931591 5.954668 5.197193 14 H 3.298774 3.107453 3.215317 4.035357 3.769593 15 H 5.591676 5.305567 5.309293 6.391286 5.959817 16 H 5.820477 5.150730 5.704368 6.732782 5.684078 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 H 1.085378 1.736069 0.000000 9 C 1.556057 2.153131 2.176382 0.000000 10 H 2.176623 2.328784 2.644197 1.087703 0.000000 11 H 2.159711 2.604870 3.042594 1.088606 1.739270 12 C 2.564941 3.436288 2.689295 1.503690 2.123939 13 C 3.674021 4.408889 3.615979 2.504955 2.620311 14 H 2.825499 3.857579 2.881970 2.198589 3.062637 15 H 4.534129 5.356749 4.355847 3.479681 3.687987 16 H 4.015835 4.525612 3.992894 2.766072 2.434760 11 12 13 14 15 11 H 0.000000 12 C 2.133561 0.000000 13 C 3.136998 1.316399 0.000000 14 H 2.617989 1.071609 2.057017 0.000000 15 H 4.050847 2.086015 1.071267 2.388073 0.000000 16 H 3.401847 2.090829 1.072765 3.027435 1.825901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367975 0.948839 0.066354 2 6 0 1.811577 -0.207358 -0.236831 3 1 0 2.060216 1.519458 0.917154 4 1 0 3.156550 1.364603 -0.527774 5 1 0 2.181580 -0.741319 -1.092012 6 6 0 0.668300 -0.847841 0.505782 7 1 0 0.917437 -1.886159 0.723068 8 1 0 0.515982 -0.370609 1.468639 9 6 0 -0.663571 -0.841112 -0.298822 10 1 0 -1.296704 -1.658856 0.038126 11 1 0 -0.431629 -1.048854 -1.341947 12 6 0 -1.431106 0.447848 -0.196079 13 6 0 -2.707168 0.548239 0.111316 14 1 0 -0.876105 1.345624 -0.381331 15 1 0 -3.195572 1.500149 0.165553 16 1 0 -3.307797 -0.315726 0.320204 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9478958 1.7630796 1.5547203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 215.9731427488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.690438238 A.U. after 11 cycles Convg = 0.4953D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003861028 0.001380674 0.001982260 2 6 -0.006867939 -0.000325880 -0.000263018 3 1 -0.002160722 0.002698843 -0.001777360 4 1 -0.000190406 -0.001733055 -0.000836488 5 1 0.002245257 0.000793925 0.003229905 6 6 0.006751936 0.004280466 -0.005754887 7 1 -0.001991167 -0.001933841 0.001396381 8 1 -0.002328822 -0.000618980 0.001522633 9 6 0.006742848 -0.000553425 0.005271922 10 1 -0.001542157 -0.000792685 -0.001934837 11 1 -0.001429076 0.000166802 -0.000459281 12 6 -0.003572472 0.000290082 -0.002459544 13 6 0.002561539 -0.001997702 -0.000763165 14 1 -0.001880358 -0.004475920 -0.000012073 15 1 -0.000939124 0.001296430 0.000211957 16 1 0.000739635 0.001524265 0.000645597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006867939 RMS 0.002738396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007548976 RMS 0.002012656 Search for a local minimum. Step number 7 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 6 7 DE= -1.17D-03 DEPred=-1.05D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 4.87D-01 DXNew= 4.0363D+00 1.4601D+00 Trust test= 1.11D+00 RLast= 4.87D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00232 0.00445 0.01330 0.01490 Eigenvalues --- 0.02818 0.03024 0.03069 0.03179 0.03780 Eigenvalues --- 0.04526 0.04601 0.05297 0.08797 0.09210 Eigenvalues --- 0.10979 0.12816 0.14825 0.15608 0.15993 Eigenvalues --- 0.16024 0.16036 0.16143 0.20590 0.21946 Eigenvalues --- 0.22072 0.22901 0.28032 0.28562 0.33062 Eigenvalues --- 0.33803 0.33872 0.33874 0.33946 0.35491 Eigenvalues --- 0.36497 0.37195 0.37229 0.37500 0.60396 Eigenvalues --- 0.64070 1.21224 RFO step: Lambda=-1.37453210D-03 EMin= 3.53202833D-04 Quartic linear search produced a step of 0.48302. Iteration 1 RMS(Cart)= 0.13867699 RMS(Int)= 0.01710707 Iteration 2 RMS(Cart)= 0.02809784 RMS(Int)= 0.00051866 Iteration 3 RMS(Cart)= 0.00064041 RMS(Int)= 0.00030099 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00030099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49150 -0.00153 0.00048 -0.01305 -0.01257 2.47892 R2 2.02137 0.00380 -0.00028 0.00451 0.00422 2.02560 R3 2.02448 0.00155 0.00236 -0.01839 -0.01603 2.00845 R4 2.02946 0.00233 0.00214 -0.00678 -0.00464 2.02482 R5 2.84639 -0.00100 0.00347 -0.05417 -0.05070 2.79569 R6 2.05918 -0.00192 -0.00012 0.00138 0.00126 2.06044 R7 2.05107 -0.00071 -0.00257 0.01841 0.01584 2.06691 R8 2.94052 -0.00201 0.00003 -0.03397 -0.03394 2.90658 R9 2.05546 -0.00184 -0.00167 0.00723 0.00555 2.06101 R10 2.05717 -0.00059 -0.00167 0.01393 0.01225 2.06942 R11 2.84156 0.00077 0.00626 -0.02158 -0.01532 2.82624 R12 2.48763 0.00063 -0.00054 -0.00124 -0.00178 2.48585 R13 2.02505 0.00390 0.00115 0.00436 0.00551 2.03055 R14 2.02440 0.00143 0.00230 -0.01988 -0.01758 2.00682 R15 2.02723 0.00157 0.00266 -0.01548 -0.01282 2.01441 A1 2.12857 -0.00015 0.00191 0.00924 0.01106 2.13963 A2 2.12168 0.00030 0.00148 -0.02620 -0.02481 2.09687 A3 2.03293 -0.00015 -0.00330 0.01688 0.01349 2.04642 A4 2.06432 0.00407 0.00436 -0.00176 0.00149 2.06581 A5 2.18932 -0.00221 0.00475 0.00669 0.01034 2.19966 A6 2.02938 -0.00186 -0.00916 -0.00343 -0.01368 2.01571 A7 1.90705 0.00169 0.00049 -0.00134 -0.00088 1.90617 A8 1.93577 0.00030 -0.00587 0.00506 -0.00089 1.93488 A9 1.97458 -0.00571 -0.00462 -0.00657 -0.01129 1.96329 A10 1.84851 0.00064 0.01076 -0.01716 -0.00638 1.84213 A11 1.87856 0.00215 0.00595 -0.00841 -0.00250 1.87606 A12 1.91420 0.00142 -0.00500 0.02702 0.02192 1.93612 A13 1.91218 0.00083 0.00213 -0.04475 -0.04216 1.87002 A14 1.88839 0.00291 -0.00350 0.03308 0.02981 1.91820 A15 1.98807 -0.00755 -0.00574 -0.02438 -0.03007 1.95800 A16 1.85187 -0.00008 0.00639 -0.01161 -0.00521 1.84666 A17 1.90304 0.00382 -0.00050 0.04975 0.04856 1.95160 A18 1.91538 0.00055 0.00218 -0.00192 0.00027 1.91565 A19 2.18477 -0.00204 -0.00270 -0.00923 -0.01202 2.17276 A20 2.02859 -0.00166 -0.00173 0.02106 0.01924 2.04783 A21 2.06977 0.00370 0.00448 -0.01156 -0.00717 2.06260 A22 2.11944 0.00041 0.00133 -0.00925 -0.00792 2.11152 A23 2.12561 0.00068 0.00117 -0.00024 0.00093 2.12654 A24 2.03814 -0.00109 -0.00249 0.00949 0.00699 2.04513 D1 -3.11796 -0.00070 -0.02114 0.02123 0.00027 -3.11770 D2 0.04351 -0.00070 -0.01743 -0.07344 -0.09105 -0.04754 D3 0.02030 -0.00098 -0.01221 -0.00985 -0.02188 -0.00158 D4 -3.10142 -0.00098 -0.00850 -0.10452 -0.11320 3.06857 D5 -2.28187 -0.00021 0.07857 0.16741 0.24586 -2.03601 D6 -0.25051 0.00176 0.08859 0.14866 0.23707 -0.01344 D7 1.90889 -0.00039 0.07368 0.18326 0.25683 2.16572 D8 0.87925 -0.00027 0.08212 0.07442 0.15669 1.03595 D9 2.91061 0.00169 0.09214 0.05566 0.14790 3.05851 D10 -1.21317 -0.00046 0.07724 0.09026 0.16766 -1.04551 D11 2.69810 0.00234 -0.02451 -0.00120 -0.02609 2.67202 D12 0.68650 0.00040 -0.03131 0.01821 -0.01307 0.67344 D13 -1.44844 0.00262 -0.02761 0.01275 -0.01454 -1.46298 D14 0.58944 0.00232 -0.02636 0.01037 -0.01636 0.57309 D15 -1.42216 0.00038 -0.03316 0.02978 -0.00334 -1.42549 D16 2.72609 0.00260 -0.02945 0.02433 -0.00481 2.72128 D17 -1.41388 -0.00033 -0.03970 0.02125 -0.01880 -1.43269 D18 2.85770 -0.00227 -0.04650 0.04066 -0.00578 2.85192 D19 0.72276 -0.00005 -0.04279 0.03521 -0.00726 0.71551 D20 -2.26107 0.00029 0.02302 0.22259 0.24591 -2.01517 D21 0.86903 0.00061 0.00765 0.24978 0.25783 1.12686 D22 -0.11942 -0.00103 0.02139 0.18491 0.20578 0.08636 D23 3.01069 -0.00071 0.00602 0.21209 0.21770 -3.05480 D24 1.90208 0.00134 0.02995 0.19806 0.22808 2.13016 D25 -1.25100 0.00166 0.01458 0.22525 0.24000 -1.01100 D26 -3.13912 0.00010 -0.00979 0.03418 0.02432 -3.11480 D27 0.00347 -0.00005 -0.01137 0.03241 0.02096 0.02444 D28 0.01421 -0.00019 0.00585 0.00622 0.01214 0.02635 D29 -3.12638 -0.00035 0.00426 0.00445 0.00879 -3.11759 Item Value Threshold Converged? Maximum Force 0.007549 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.708785 0.001800 NO RMS Displacement 0.162029 0.001200 NO Predicted change in Energy=-1.136969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318994 -2.024407 1.232615 2 6 0 1.290148 -1.629136 2.020914 3 1 0 -0.109964 -1.390338 0.482334 4 1 0 -0.058833 -3.015039 1.306714 5 1 0 1.683694 -2.326569 2.732807 6 6 0 1.970628 -0.316400 1.972483 7 1 0 3.021950 -0.466079 1.725187 8 1 0 1.565347 0.302905 1.167176 9 6 0 1.913479 0.425896 3.318392 10 1 0 2.782865 1.083096 3.360253 11 1 0 2.037209 -0.285241 4.141919 12 6 0 0.635443 1.183050 3.491913 13 6 0 0.551774 2.492841 3.580642 14 1 0 -0.272862 0.611660 3.547535 15 1 0 -0.384423 2.972090 3.727678 16 1 0 1.412845 3.117371 3.511118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311791 0.000000 3 H 1.071900 2.093936 0.000000 4 H 1.062825 2.061688 1.822601 0.000000 5 H 2.050435 1.071486 3.026279 2.354598 0.000000 6 C 2.488490 1.479417 2.775382 3.441600 2.168225 7 H 3.158637 2.106964 3.493969 4.020391 2.503527 8 H 2.640845 2.130115 2.478457 3.696781 3.062571 9 C 3.591216 2.509014 3.928900 4.447123 2.823433 10 H 4.500454 3.373165 4.771662 5.393236 3.636989 11 H 3.800133 2.619698 4.384536 4.459100 2.505512 12 C 3.936032 3.240504 4.029332 4.783415 3.740654 13 C 5.096366 4.468629 5.011635 5.990019 5.022627 14 H 3.557808 3.129654 3.664694 4.268493 3.622856 15 H 5.628953 5.185413 5.444112 6.466281 5.774311 16 H 5.729395 4.976454 5.640205 6.680695 5.505961 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 H 1.093760 1.739081 0.000000 9 C 1.538097 2.136032 2.182671 0.000000 10 H 2.131720 2.265071 2.626906 1.090641 0.000000 11 H 2.170682 2.615915 3.068822 1.095090 1.743374 12 C 2.517883 3.396522 2.654011 1.495582 2.153775 13 C 3.534283 4.277813 3.412912 2.489031 2.648342 14 H 2.894016 3.916409 3.023318 2.206151 3.097547 15 H 4.409211 5.237781 4.181186 3.454124 3.706078 16 H 3.803854 4.315076 3.665861 2.744415 2.457232 11 12 13 14 15 11 H 0.000000 12 C 2.131510 0.000000 13 C 3.199889 1.315457 0.000000 14 H 2.548363 1.074523 2.054255 0.000000 15 H 4.079964 2.072771 1.061963 2.369922 0.000000 16 H 3.516463 2.084783 1.065980 3.020186 1.816088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442670 0.869380 0.087270 2 6 0 1.737093 -0.185774 -0.243798 3 1 0 2.229542 1.456355 0.958480 4 1 0 3.276848 1.160427 -0.503521 5 1 0 2.023685 -0.736139 -1.117323 6 6 0 0.610839 -0.756470 0.527260 7 1 0 0.874002 -1.762305 0.855711 8 1 0 0.436933 -0.185003 1.443499 9 6 0 -0.677574 -0.864510 -0.305844 10 1 0 -1.265011 -1.681388 0.115020 11 1 0 -0.435155 -1.168098 -1.329704 12 6 0 -1.445431 0.418727 -0.327375 13 6 0 -2.644332 0.578164 0.189965 14 1 0 -0.980087 1.264256 -0.799747 15 1 0 -3.149636 1.509718 0.121847 16 1 0 -3.150711 -0.214924 0.690871 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1522996 1.7690926 1.5927315 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.4240010868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.688757233 A.U. after 13 cycles Convg = 0.3981D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582629 0.002540570 -0.001528276 2 6 -0.001385175 -0.010967363 -0.004367580 3 1 -0.000586251 0.001026559 -0.001145248 4 1 -0.006590047 -0.006626511 -0.000527083 5 1 0.001544878 -0.001588430 0.004798555 6 6 0.008869437 0.009428912 -0.011626465 7 1 -0.001508143 -0.003203569 0.000761900 8 1 0.000124169 -0.001738311 0.007451775 9 6 0.011924011 0.001019681 0.005664610 10 1 -0.007723049 0.003653396 0.002710695 11 1 -0.001468745 0.001508614 -0.005632551 12 6 -0.003872182 0.006009934 0.003757188 13 6 0.002220050 -0.006712114 -0.000878563 14 1 0.001367804 -0.004701004 -0.000183962 15 1 -0.007238834 0.005840005 -0.000454124 16 1 0.004904708 0.004509632 0.001199128 ------------------------------------------------------------------- Cartesian Forces: Max 0.011924011 RMS 0.005015473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017260575 RMS 0.004095687 Search for a local minimum. Step number 8 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 6 8 7 DE= 1.68D-03 DEPred=-1.14D-03 R=-1.48D+00 Trust test=-1.48D+00 RLast= 7.89D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00281 0.00379 0.01458 0.01529 Eigenvalues --- 0.02637 0.03068 0.03160 0.03177 0.03895 Eigenvalues --- 0.04249 0.05245 0.05398 0.08997 0.09417 Eigenvalues --- 0.12431 0.13305 0.13581 0.15962 0.15998 Eigenvalues --- 0.16021 0.16030 0.16466 0.19725 0.21938 Eigenvalues --- 0.22046 0.27911 0.28265 0.29643 0.33074 Eigenvalues --- 0.33857 0.33874 0.33923 0.33942 0.36472 Eigenvalues --- 0.37176 0.37212 0.37373 0.38407 0.60434 Eigenvalues --- 0.65242 0.97464 RFO step: Lambda=-1.80747377D-03 EMin= 1.65906893D-03 Quartic linear search produced a step of -0.75657. Iteration 1 RMS(Cart)= 0.10973892 RMS(Int)= 0.00667256 Iteration 2 RMS(Cart)= 0.00908216 RMS(Int)= 0.00027732 Iteration 3 RMS(Cart)= 0.00005337 RMS(Int)= 0.00027519 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47892 0.00859 0.00951 -0.00783 0.00168 2.48061 R2 2.02560 0.00164 -0.00320 -0.00213 -0.00532 2.02028 R3 2.00845 0.00848 0.01213 0.00287 0.01500 2.02345 R4 2.02482 0.00479 0.00351 0.00715 0.01066 2.03548 R5 2.79569 0.01726 0.03836 0.02019 0.05855 2.85424 R6 2.06044 -0.00119 -0.00095 -0.00674 -0.00769 2.05275 R7 2.06691 -0.00652 -0.01198 -0.00351 -0.01549 2.05141 R8 2.90658 0.01078 0.02568 0.01998 0.04566 2.95224 R9 2.06101 -0.00385 -0.00420 -0.00850 -0.01270 2.04831 R10 2.06942 -0.00538 -0.00927 -0.00350 -0.01277 2.05665 R11 2.82624 0.00514 0.01159 0.01429 0.02588 2.85212 R12 2.48585 0.00362 0.00135 -0.00339 -0.00205 2.48381 R13 2.03055 0.00133 -0.00417 -0.00210 -0.00626 2.02429 R14 2.00682 0.00895 0.01330 0.00347 0.01677 2.02359 R15 2.01441 0.00653 0.00970 0.00222 0.01192 2.02633 A1 2.13963 -0.00237 -0.00837 0.01852 0.01019 2.14982 A2 2.09687 0.00461 0.01877 -0.00507 0.01375 2.11061 A3 2.04642 -0.00220 -0.01020 -0.01396 -0.02412 2.02230 A4 2.06581 0.00208 -0.00113 0.00421 0.00367 2.06948 A5 2.19966 -0.00131 -0.00782 0.05300 0.04575 2.24541 A6 2.01571 -0.00065 0.01035 -0.05863 -0.04772 1.96798 A7 1.90617 -0.00172 0.00067 -0.03830 -0.03769 1.86848 A8 1.93488 -0.00018 0.00067 -0.02245 -0.02183 1.91305 A9 1.96329 0.00220 0.00854 0.01342 0.02205 1.98534 A10 1.84213 0.00189 0.00483 0.04335 0.04810 1.89023 A11 1.87606 0.00189 0.00189 0.01325 0.01540 1.89146 A12 1.93612 -0.00402 -0.01658 -0.00704 -0.02355 1.91257 A13 1.87002 0.00651 0.03190 0.01429 0.04572 1.91574 A14 1.91820 -0.00334 -0.02255 0.00703 -0.01593 1.90226 A15 1.95800 0.00015 0.02275 -0.02643 -0.00369 1.95431 A16 1.84666 0.00108 0.00394 0.03178 0.03533 1.88200 A17 1.95160 -0.00521 -0.03674 -0.01572 -0.05177 1.89983 A18 1.91565 0.00088 -0.00020 -0.00692 -0.00735 1.90830 A19 2.17276 0.00168 0.00909 -0.01790 -0.00879 2.16396 A20 2.04783 -0.00562 -0.01456 -0.00733 -0.02188 2.02596 A21 2.06260 0.00394 0.00542 0.02523 0.03067 2.09326 A22 2.11152 0.00191 0.00599 0.00892 0.01491 2.12643 A23 2.12654 0.00001 -0.00070 0.00381 0.00309 2.12963 A24 2.04513 -0.00192 -0.00529 -0.01275 -0.01804 2.02708 D1 -3.11770 -0.00105 -0.00020 -0.01563 -0.01629 -3.13399 D2 -0.04754 0.00105 0.06889 -0.04332 0.02603 -0.02151 D3 -0.00158 0.00075 0.01655 -0.04040 -0.02431 -0.02589 D4 3.06857 0.00284 0.08564 -0.06809 0.01802 3.08659 D5 -2.03601 -0.00071 -0.18601 0.14385 -0.04202 -2.07803 D6 -0.01344 0.00046 -0.17936 0.16090 -0.01805 -0.03149 D7 2.16572 -0.00331 -0.19431 0.14443 -0.04943 2.11628 D8 1.03595 0.00143 -0.11855 0.11896 -0.00011 1.03584 D9 3.05851 0.00260 -0.11190 0.13602 0.02387 3.08238 D10 -1.04551 -0.00118 -0.12685 0.11955 -0.00752 -1.05303 D11 2.67202 0.00336 0.01974 0.10224 0.12243 2.79445 D12 0.67344 0.00026 0.00989 0.05360 0.06346 0.73690 D13 -1.46298 0.00141 0.01100 0.07563 0.08631 -1.37666 D14 0.57309 0.00291 0.01237 0.13284 0.14557 0.71865 D15 -1.42549 -0.00019 0.00252 0.08420 0.08659 -1.33890 D16 2.72128 0.00096 0.00364 0.10622 0.10945 2.83073 D17 -1.43269 0.00169 0.01423 0.07731 0.09198 -1.34070 D18 2.85192 -0.00141 0.00438 0.02868 0.03301 2.88493 D19 0.71551 -0.00025 0.00549 0.05070 0.05587 0.77137 D20 -2.01517 -0.00279 -0.18605 -0.02429 -0.21065 -2.22581 D21 1.12686 -0.00337 -0.19507 -0.01937 -0.21474 0.91212 D22 0.08636 0.00202 -0.15569 -0.03560 -0.19092 -0.10456 D23 -3.05480 0.00144 -0.16471 -0.03067 -0.19502 3.03337 D24 2.13016 0.00075 -0.17256 -0.01024 -0.18285 1.94731 D25 -1.01100 0.00017 -0.18158 -0.00531 -0.18695 -1.19795 D26 -3.11480 -0.00176 -0.01840 -0.01226 -0.03066 3.13773 D27 0.02444 -0.00159 -0.01586 -0.02289 -0.03875 -0.01431 D28 0.02635 -0.00117 -0.00919 -0.01723 -0.02642 -0.00007 D29 -3.11759 -0.00101 -0.00665 -0.02786 -0.03452 3.13108 Item Value Threshold Converged? Maximum Force 0.017261 0.000450 NO RMS Force 0.004096 0.000300 NO Maximum Displacement 0.549130 0.001800 NO RMS Displacement 0.112402 0.001200 NO Predicted change in Energy=-1.296771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282378 -2.063065 1.246623 2 6 0 1.273343 -1.649435 2.001624 3 1 0 -0.147232 -1.469456 0.468161 4 1 0 -0.125259 -3.046281 1.363457 5 1 0 1.654246 -2.312224 2.760459 6 6 0 2.018007 -0.336574 1.945195 7 1 0 3.058603 -0.569181 1.737751 8 1 0 1.633726 0.265394 1.127635 9 6 0 1.951888 0.481970 3.274205 10 1 0 2.758708 1.205346 3.299663 11 1 0 2.085661 -0.196162 4.114861 12 6 0 0.638669 1.210638 3.423947 13 6 0 0.536509 2.497063 3.673448 14 1 0 -0.245270 0.616122 3.311296 15 1 0 -0.414390 2.980005 3.769651 16 1 0 1.398707 3.121538 3.801705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312680 0.000000 3 H 1.069084 2.098079 0.000000 4 H 1.070762 2.077144 1.813399 0.000000 5 H 2.058107 1.077129 3.034833 2.378465 0.000000 6 C 2.545816 1.510401 2.855400 3.503501 2.167987 7 H 3.190662 2.103266 3.563668 4.051308 2.460965 8 H 2.694814 2.135486 2.572240 3.757237 3.051336 9 C 3.657261 2.573474 4.011016 4.518191 2.856579 10 H 4.585815 3.470012 4.859677 5.490218 3.726107 11 H 3.868326 2.690284 4.461559 4.536691 2.549164 12 C 3.947761 3.256659 4.066597 4.790675 3.725878 13 C 5.171927 4.531155 5.145351 6.041743 5.021167 14 H 3.423351 3.025587 3.527417 4.149901 3.533666 15 H 5.681876 5.235081 5.546973 6.495344 5.771084 16 H 5.886828 5.100802 5.880448 6.805109 5.538524 6 7 8 9 10 6 C 0.000000 7 H 1.086268 0.000000 8 H 1.085561 1.760407 0.000000 9 C 1.562259 2.165739 2.180801 0.000000 10 H 2.181912 2.382950 2.620458 1.083919 0.000000 11 H 2.175257 2.595460 3.056272 1.088330 1.755496 12 C 2.546203 3.444865 2.675196 1.509279 2.123686 13 C 3.634721 4.416982 3.558848 2.494653 2.597387 14 H 2.810033 3.846630 2.902070 2.201562 3.061242 15 H 4.499433 5.365353 4.306291 3.476337 3.665904 16 H 3.973500 4.542748 3.919622 2.748014 2.402798 11 12 13 14 15 11 H 0.000000 12 C 2.133128 0.000000 13 C 3.138181 1.314373 0.000000 14 H 2.595912 1.071208 2.068881 0.000000 15 H 4.056780 2.087847 1.070839 2.413842 0.000000 16 H 3.402515 2.090909 1.072290 3.036489 1.818896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474833 0.879735 0.081286 2 6 0 1.760068 -0.167816 -0.257649 3 1 0 2.317287 1.427705 0.985636 4 1 0 3.282864 1.217386 -0.534838 5 1 0 1.987507 -0.668955 -1.183575 6 6 0 0.635399 -0.828876 0.503552 7 1 0 0.945692 -1.849673 0.707689 8 1 0 0.489304 -0.320907 1.451743 9 6 0 -0.715020 -0.872210 -0.280758 10 1 0 -1.358712 -1.636256 0.139687 11 1 0 -0.514498 -1.138494 -1.316782 12 6 0 -1.436897 0.452483 -0.235945 13 6 0 -2.688920 0.594654 0.137957 14 1 0 -0.865999 1.310043 -0.529460 15 1 0 -3.166480 1.552852 0.160076 16 1 0 -3.293746 -0.241521 0.429164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0498066 1.7316778 1.5408133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 215.5989420062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.690675806 A.U. after 13 cycles Convg = 0.2754D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001603 0.000584195 -0.002847206 2 6 0.006162909 -0.000384815 0.012459364 3 1 -0.000591513 0.003910533 -0.002545768 4 1 -0.002063586 -0.001373015 0.001203342 5 1 -0.000832727 -0.002032887 0.000588763 6 6 -0.003735969 0.001948394 -0.004677743 7 1 0.000643100 0.001876442 -0.000645022 8 1 0.002613135 0.001381295 0.001086242 9 6 -0.003301936 -0.003841280 -0.002161653 10 1 0.001020882 -0.001358778 -0.000693403 11 1 0.001084747 0.000039124 -0.001312128 12 6 0.002826914 -0.000892293 -0.000123366 13 6 -0.001117240 0.000959083 0.000583082 14 1 -0.002434110 -0.002730406 -0.000651035 15 1 -0.001893836 0.000818907 0.000263138 16 1 0.001620832 0.001095500 -0.000526607 ------------------------------------------------------------------- Cartesian Forces: Max 0.012459364 RMS 0.002741458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011941851 RMS 0.002823899 Search for a local minimum. Step number 9 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 8 7 9 DE= -2.38D-04 DEPred=-1.30D-03 R= 1.83D-01 Trust test= 1.83D-01 RLast= 5.60D-01 DXMaxT set to 1.20D+00 ITU= 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00281 0.00410 0.01508 0.01556 Eigenvalues --- 0.03064 0.03103 0.03168 0.03207 0.04004 Eigenvalues --- 0.04598 0.05326 0.05901 0.09237 0.09661 Eigenvalues --- 0.12460 0.12608 0.15184 0.15935 0.15997 Eigenvalues --- 0.16026 0.16124 0.16334 0.20908 0.21938 Eigenvalues --- 0.22124 0.26255 0.28571 0.28847 0.33261 Eigenvalues --- 0.33857 0.33875 0.33891 0.33949 0.36446 Eigenvalues --- 0.36999 0.37194 0.37224 0.37689 0.60429 Eigenvalues --- 0.65298 0.96993 RFO step: Lambda=-5.22251874D-04 EMin= 2.09798242D-03 Quartic linear search produced a step of -0.43606. Iteration 1 RMS(Cart)= 0.02522005 RMS(Int)= 0.00037879 Iteration 2 RMS(Cart)= 0.00050183 RMS(Int)= 0.00003789 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48061 0.00343 0.00475 -0.00016 0.00459 2.48520 R2 2.02028 0.00426 0.00048 0.00238 0.00286 2.02313 R3 2.02345 0.00218 0.00045 0.00050 0.00095 2.02440 R4 2.03548 0.00137 -0.00263 0.00131 -0.00132 2.03416 R5 2.85424 -0.00160 -0.00342 -0.00206 -0.00548 2.84876 R6 2.05275 0.00034 0.00281 0.00050 0.00330 2.05605 R7 2.05141 -0.00098 -0.00015 0.00055 0.00040 2.05181 R8 2.95224 -0.00694 -0.00511 -0.00589 -0.01100 2.94124 R9 2.04831 -0.00016 0.00312 -0.00036 0.00276 2.05107 R10 2.05665 -0.00090 0.00023 0.00003 0.00025 2.05690 R11 2.85212 0.00046 -0.00461 0.00050 -0.00411 2.84802 R12 2.48381 0.00298 0.00167 0.00120 0.00287 2.48668 R13 2.02429 0.00359 0.00033 0.00133 0.00166 2.02595 R14 2.02359 0.00207 0.00035 0.00053 0.00088 2.02448 R15 2.02633 0.00188 0.00039 -0.00003 0.00036 2.02669 A1 2.14982 -0.00279 -0.00927 -0.00185 -0.01119 2.13863 A2 2.11061 0.00163 0.00483 0.00003 0.00479 2.11540 A3 2.02230 0.00120 0.00464 0.00228 0.00684 2.02915 A4 2.06948 0.00413 -0.00225 0.00081 -0.00139 2.06809 A5 2.24541 -0.01194 -0.02446 -0.00540 -0.02981 2.21560 A6 1.96798 0.00783 0.02677 0.00468 0.03150 1.99949 A7 1.86848 0.00453 0.01682 -0.00065 0.01615 1.88462 A8 1.91305 0.00410 0.00991 0.01027 0.02018 1.93323 A9 1.98534 -0.00961 -0.00469 -0.00519 -0.00988 1.97546 A10 1.89023 -0.00200 -0.01819 -0.00453 -0.02269 1.86754 A11 1.89146 0.00200 -0.00563 0.00088 -0.00471 1.88675 A12 1.91257 0.00125 0.00071 -0.00099 -0.00025 1.91232 A13 1.91574 -0.00072 -0.00155 -0.00252 -0.00400 1.91174 A14 1.90226 0.00023 -0.00605 0.00006 -0.00592 1.89634 A15 1.95431 -0.00258 0.01472 -0.00427 0.01051 1.96483 A16 1.88200 -0.00047 -0.01314 -0.00144 -0.01456 1.86743 A17 1.89983 0.00283 0.00140 0.00552 0.00699 1.90682 A18 1.90830 0.00077 0.00309 0.00275 0.00583 1.91414 A19 2.16396 0.00246 0.00907 0.00255 0.01161 2.17557 A20 2.02596 -0.00218 0.00115 -0.00197 -0.00084 2.02511 A21 2.09326 -0.00028 -0.01025 -0.00062 -0.01088 2.08238 A22 2.12643 -0.00003 -0.00305 0.00071 -0.00235 2.12408 A23 2.12963 -0.00016 -0.00175 -0.00103 -0.00279 2.12684 A24 2.02708 0.00020 0.00482 0.00037 0.00518 2.03227 D1 -3.13399 -0.00051 0.00699 -0.01032 -0.00342 -3.13740 D2 -0.02151 0.00018 0.02835 -0.00599 0.02244 0.00093 D3 -0.02589 0.00109 0.02014 0.00661 0.02667 0.00078 D4 3.08659 0.00178 0.04150 0.01094 0.05253 3.13912 D5 -2.07803 -0.00123 -0.08889 0.07054 -0.01831 -2.09633 D6 -0.03149 0.00110 -0.09551 0.07023 -0.02522 -0.05670 D7 2.11628 -0.00101 -0.09044 0.07302 -0.01735 2.09893 D8 1.03584 -0.00060 -0.06828 0.07462 0.00627 1.04211 D9 3.08238 0.00173 -0.07490 0.07431 -0.00064 3.08174 D10 -1.05303 -0.00038 -0.06983 0.07710 0.00722 -1.04581 D11 2.79445 0.00048 -0.04201 0.01958 -0.02242 2.77202 D12 0.73690 0.00132 -0.02197 0.02274 0.00080 0.73769 D13 -1.37666 0.00186 -0.03130 0.02201 -0.00931 -1.38597 D14 0.71865 -0.00061 -0.05634 0.02303 -0.03333 0.68532 D15 -1.33890 0.00024 -0.03631 0.02619 -0.01011 -1.34901 D16 2.83073 0.00078 -0.04563 0.02546 -0.02022 2.81051 D17 -1.34070 -0.00006 -0.03191 0.02853 -0.00336 -1.34407 D18 2.88493 0.00079 -0.01187 0.03169 0.01985 2.90478 D19 0.77137 0.00132 -0.02120 0.03096 0.00975 0.78112 D20 -2.22581 0.00026 -0.01538 0.03653 0.02114 -2.20467 D21 0.91212 0.00014 -0.01879 0.02664 0.00783 0.91995 D22 -0.10456 -0.00038 -0.00648 0.03436 0.02787 -0.07669 D23 3.03337 -0.00050 -0.00989 0.02447 0.01455 3.04792 D24 1.94731 0.00112 -0.01972 0.03736 0.01768 1.96499 D25 -1.19795 0.00100 -0.02313 0.02747 0.00437 -1.19358 D26 3.13773 0.00002 0.00277 -0.00804 -0.00527 3.13246 D27 -0.01431 0.00057 0.00776 -0.00162 0.00614 -0.00817 D28 -0.00007 0.00015 0.00623 0.00222 0.00843 0.00836 D29 3.13108 0.00070 0.01122 0.00863 0.01984 -3.13227 Item Value Threshold Converged? Maximum Force 0.011942 0.000450 NO RMS Force 0.002824 0.000300 NO Maximum Displacement 0.080334 0.001800 NO RMS Displacement 0.025456 0.001200 NO Predicted change in Energy=-6.347470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286792 -2.043770 1.255994 2 6 0 1.291214 -1.657034 2.011697 3 1 0 -0.122793 -1.426945 0.482725 4 1 0 -0.165705 -3.006284 1.384152 5 1 0 1.654345 -2.331580 2.767889 6 6 0 2.022778 -0.340755 1.942540 7 1 0 3.069560 -0.548976 1.731192 8 1 0 1.647971 0.265404 1.123400 9 6 0 1.949334 0.471516 3.268182 10 1 0 2.763580 1.188474 3.300094 11 1 0 2.093808 -0.211395 4.103355 12 6 0 0.639561 1.199559 3.428854 13 6 0 0.524331 2.489007 3.664691 14 1 0 -0.245705 0.604004 3.324050 15 1 0 -0.432864 2.960056 3.762612 16 1 0 1.382087 3.124415 3.768252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315110 0.000000 3 H 1.070597 2.095259 0.000000 4 H 1.071266 2.082522 1.818989 0.000000 5 H 2.058849 1.076430 3.032912 2.383806 0.000000 6 C 2.526905 1.507500 2.813244 3.493751 2.186395 7 H 3.194373 2.113999 3.538449 4.077467 2.501050 8 H 2.683780 2.147584 2.531821 3.749847 3.073875 9 C 3.624860 2.557851 3.956847 4.485315 2.862631 10 H 4.556339 3.453223 4.807197 5.463290 3.728864 11 H 3.838017 2.666283 4.415863 4.506758 2.543970 12 C 3.919815 3.254706 4.019874 4.745353 3.733042 13 C 5.138513 4.528814 5.087077 5.989593 5.031823 14 H 3.401634 3.032604 3.494709 4.099242 3.540785 15 H 5.642634 5.230266 5.486309 6.428504 5.774715 16 H 5.849893 5.094704 5.811561 6.757593 5.553623 6 7 8 9 10 6 C 0.000000 7 H 1.088015 0.000000 8 H 1.085772 1.747439 0.000000 9 C 1.556440 2.158390 2.175636 0.000000 10 H 2.174922 2.360892 2.614315 1.085377 0.000000 11 H 2.165849 2.587124 3.050613 1.088464 1.747414 12 C 2.548526 3.441559 2.684149 1.507106 2.127947 13 C 3.635753 4.409756 3.558811 2.501625 2.615063 14 H 2.819070 3.854548 2.922930 2.199744 3.065612 15 H 4.498689 5.357887 4.307722 3.480254 3.683705 16 H 3.968768 4.526696 3.903829 2.758571 2.423956 11 12 13 14 15 11 H 0.000000 12 C 2.135551 0.000000 13 C 3.154023 1.315893 0.000000 14 H 2.597213 1.072085 2.064517 0.000000 15 H 4.069187 2.088263 1.071307 2.403820 0.000000 16 H 3.427312 2.090839 1.072481 3.033067 1.822388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446041 0.891968 0.090027 2 6 0 1.761785 -0.173637 -0.264647 3 1 0 2.261364 1.416688 1.004763 4 1 0 3.228490 1.280793 -0.529813 5 1 0 2.004808 -0.653011 -1.197300 6 6 0 0.643195 -0.829494 0.504224 7 1 0 0.940034 -1.853518 0.721108 8 1 0 0.489999 -0.334489 1.458374 9 6 0 -0.698989 -0.871394 -0.282727 10 1 0 -1.335675 -1.649192 0.126792 11 1 0 -0.488664 -1.143330 -1.315475 12 6 0 -1.433731 0.443909 -0.243982 13 6 0 -2.683445 0.591763 0.140631 14 1 0 -0.870655 1.306308 -0.541607 15 1 0 -3.157408 1.552376 0.157364 16 1 0 -3.281434 -0.241319 0.454633 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9750712 1.7481166 1.5536010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 215.8821346499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.691440917 A.U. after 11 cycles Convg = 0.3499D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222890 0.001447935 -0.000022405 2 6 -0.000525404 -0.000308874 0.005254759 3 1 -0.000680676 0.002426647 -0.001866927 4 1 -0.000827729 -0.001533377 -0.000265780 5 1 0.000771425 -0.000128565 0.001176251 6 6 0.002445862 0.002041151 -0.004768182 7 1 -0.000256623 0.000236851 0.000684568 8 1 -0.000373592 -0.000559875 0.001328069 9 6 0.001342779 -0.001352302 0.001330708 10 1 -0.000480979 -0.000498233 -0.000928460 11 1 -0.000265134 0.000173324 -0.000806324 12 6 -0.000398076 0.000212037 -0.001242858 13 6 0.000823638 -0.001089832 -0.000461358 14 1 -0.001705911 -0.003205534 0.000033440 15 1 -0.001295551 0.000816772 0.000318370 16 1 0.001203082 0.001321874 0.000236129 ------------------------------------------------------------------- Cartesian Forces: Max 0.005254759 RMS 0.001520469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006286387 RMS 0.001757463 Search for a local minimum. Step number 10 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 8 7 9 10 DE= -7.65D-04 DEPred=-6.35D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.0182D+00 3.6475D-01 Trust test= 1.21D+00 RLast= 1.22D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00284 0.00367 0.01496 0.01622 Eigenvalues --- 0.03058 0.03107 0.03155 0.03439 0.03979 Eigenvalues --- 0.04549 0.05321 0.06431 0.09208 0.09768 Eigenvalues --- 0.12510 0.13351 0.15404 0.15950 0.16001 Eigenvalues --- 0.16025 0.16132 0.16762 0.20495 0.21965 Eigenvalues --- 0.22223 0.26819 0.28444 0.29174 0.32975 Eigenvalues --- 0.33855 0.33873 0.33906 0.33974 0.36497 Eigenvalues --- 0.37157 0.37213 0.37275 0.38657 0.50362 Eigenvalues --- 0.60497 0.67066 RFO step: Lambda=-5.88071393D-04 EMin= 2.16696559D-03 Quartic linear search produced a step of 0.25630. Iteration 1 RMS(Cart)= 0.05504948 RMS(Int)= 0.00104927 Iteration 2 RMS(Cart)= 0.00141394 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48520 0.00153 0.00118 0.00107 0.00225 2.48745 R2 2.02313 0.00301 0.00073 0.00114 0.00187 2.02500 R3 2.02440 0.00170 0.00024 0.00137 0.00161 2.02601 R4 2.03416 0.00117 -0.00034 0.00034 0.00000 2.03416 R5 2.84876 -0.00096 -0.00140 0.00181 0.00041 2.84917 R6 2.05605 -0.00043 0.00085 0.00098 0.00183 2.05788 R7 2.05181 -0.00119 0.00010 -0.00113 -0.00102 2.05079 R8 2.94124 -0.00315 -0.00282 -0.00545 -0.00827 2.93297 R9 2.05107 -0.00072 0.00071 -0.00046 0.00024 2.05131 R10 2.05690 -0.00076 0.00006 -0.00084 -0.00077 2.05613 R11 2.84802 0.00013 -0.00105 0.00144 0.00039 2.84840 R12 2.48668 0.00098 0.00074 0.00001 0.00075 2.48743 R13 2.02595 0.00319 0.00042 0.00098 0.00141 2.02736 R14 2.02448 0.00155 0.00023 0.00114 0.00136 2.02584 R15 2.02669 0.00177 0.00009 0.00142 0.00152 2.02821 A1 2.13863 -0.00146 -0.00287 -0.00208 -0.00498 2.13365 A2 2.11540 0.00115 0.00123 0.00185 0.00305 2.11845 A3 2.02915 0.00031 0.00175 0.00021 0.00193 2.03108 A4 2.06809 0.00392 -0.00036 0.00309 0.00271 2.07080 A5 2.21560 -0.00629 -0.00764 -0.00406 -0.01173 2.20388 A6 1.99949 0.00237 0.00807 0.00095 0.00900 2.00848 A7 1.88462 0.00299 0.00414 0.00467 0.00880 1.89343 A8 1.93323 0.00088 0.00517 -0.00176 0.00339 1.93662 A9 1.97546 -0.00597 -0.00253 -0.00140 -0.00392 1.97154 A10 1.86754 -0.00034 -0.00582 0.00191 -0.00396 1.86358 A11 1.88675 0.00140 -0.00121 0.00119 -0.00001 1.88674 A12 1.91232 0.00137 -0.00006 -0.00418 -0.00424 1.90808 A13 1.91174 0.00035 -0.00103 -0.00203 -0.00309 1.90865 A14 1.89634 0.00119 -0.00152 -0.00202 -0.00356 1.89277 A15 1.96483 -0.00404 0.00269 -0.00149 0.00120 1.96603 A16 1.86743 -0.00017 -0.00373 0.00272 -0.00104 1.86639 A17 1.90682 0.00241 0.00179 0.00153 0.00333 1.91014 A18 1.91414 0.00044 0.00150 0.00149 0.00299 1.91713 A19 2.17557 -0.00004 0.00298 0.00053 0.00350 2.17907 A20 2.02511 -0.00163 -0.00022 -0.00255 -0.00278 2.02234 A21 2.08238 0.00167 -0.00279 0.00205 -0.00074 2.08164 A22 2.12408 0.00001 -0.00060 0.00050 -0.00011 2.12397 A23 2.12684 0.00035 -0.00072 0.00002 -0.00070 2.12614 A24 2.03227 -0.00036 0.00133 -0.00051 0.00081 2.03308 D1 -3.13740 -0.00021 -0.00088 0.00435 0.00350 -3.13391 D2 0.00093 -0.00007 0.00575 -0.00674 -0.00102 -0.00008 D3 0.00078 -0.00028 0.00684 -0.00232 0.00454 0.00533 D4 3.13912 -0.00014 0.01346 -0.01341 0.00003 3.13915 D5 -2.09633 -0.00075 -0.00469 0.00999 0.00526 -2.09107 D6 -0.05670 0.00109 -0.00646 0.01407 0.00762 -0.04909 D7 2.09893 -0.00085 -0.00445 0.00620 0.00174 2.10067 D8 1.04211 -0.00062 0.00161 -0.00072 0.00088 1.04299 D9 3.08174 0.00123 -0.00016 0.00336 0.00324 3.08498 D10 -1.04581 -0.00071 0.00185 -0.00451 -0.00264 -1.04845 D11 2.77202 0.00177 -0.00575 0.06473 0.05900 2.83102 D12 0.73769 0.00111 0.00020 0.06375 0.06394 0.80163 D13 -1.38597 0.00237 -0.00239 0.06425 0.06186 -1.32411 D14 0.68532 0.00078 -0.00854 0.05894 0.05042 0.73574 D15 -1.34901 0.00011 -0.00259 0.05796 0.05536 -1.29365 D16 2.81051 0.00137 -0.00518 0.05846 0.05328 2.86379 D17 -1.34407 -0.00034 -0.00086 0.05826 0.05741 -1.28666 D18 2.90478 -0.00100 0.00509 0.05728 0.06236 2.96714 D19 0.78112 0.00026 0.00250 0.05778 0.06027 0.84139 D20 -2.20467 -0.00001 0.00542 0.03647 0.04189 -2.16278 D21 0.91995 0.00023 0.00201 0.03873 0.04074 0.96068 D22 -0.07669 -0.00057 0.00714 0.03397 0.04112 -0.03557 D23 3.04792 -0.00033 0.00373 0.03623 0.03997 3.08789 D24 1.96499 0.00087 0.00453 0.03899 0.04352 2.00851 D25 -1.19358 0.00112 0.00112 0.04126 0.04237 -1.15121 D26 3.13246 0.00024 -0.00135 0.00318 0.00183 3.13429 D27 -0.00817 0.00010 0.00157 -0.00148 0.00010 -0.00807 D28 0.00836 0.00002 0.00216 0.00088 0.00304 0.01140 D29 -3.13227 -0.00012 0.00509 -0.00377 0.00131 -3.13096 Item Value Threshold Converged? Maximum Force 0.006286 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.176524 0.001800 NO RMS Displacement 0.055384 0.001200 NO Predicted change in Energy=-3.396540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271690 -1.998053 1.252966 2 6 0 1.276228 -1.643764 2.026289 3 1 0 -0.099805 -1.365014 0.472229 4 1 0 -0.218471 -2.943997 1.372857 5 1 0 1.607106 -2.328127 2.788436 6 6 0 2.044052 -0.348241 1.953691 7 1 0 3.089548 -0.577309 1.752813 8 1 0 1.693826 0.264945 1.129634 9 6 0 1.974224 0.471520 3.269750 10 1 0 2.772265 1.207308 3.278106 11 1 0 2.155296 -0.201963 4.104914 12 6 0 0.649044 1.166541 3.450939 13 6 0 0.497517 2.461192 3.634068 14 1 0 -0.219162 0.537846 3.407066 15 1 0 -0.471824 2.903831 3.751085 16 1 0 1.336761 3.128982 3.674840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316300 0.000000 3 H 1.071586 2.094342 0.000000 4 H 1.072120 2.086073 1.821647 0.000000 5 H 2.061542 1.076431 3.034131 2.390793 0.000000 6 C 2.520746 1.507715 2.797263 3.492038 2.192641 7 H 3.195103 2.121378 3.525954 4.085164 2.517045 8 H 2.675601 2.149779 2.511188 3.743441 3.079476 9 C 3.614530 2.551043 3.937078 4.480164 2.864344 10 H 4.541850 3.454531 4.768498 5.459653 3.754554 11 H 3.861026 2.678103 4.431092 4.540667 2.560118 12 C 3.871451 3.212601 3.980234 4.686953 3.683680 13 C 5.060188 4.476830 4.999387 5.902692 4.988372 14 H 3.363311 2.983648 3.499770 4.032522 3.454238 15 H 5.551745 5.168291 5.395585 6.318010 5.711570 16 H 5.769431 5.049801 5.702319 6.678244 5.535236 6 7 8 9 10 6 C 0.000000 7 H 1.088984 0.000000 8 H 1.085230 1.745217 0.000000 9 C 1.552062 2.155247 2.168270 0.000000 10 H 2.168895 2.368976 2.582055 1.085506 0.000000 11 H 2.159059 2.558534 3.046843 1.088056 1.746513 12 C 2.546048 3.446840 2.700537 1.507310 2.130633 13 C 3.620545 4.414774 3.539328 2.504433 2.621719 14 H 2.831887 3.863636 2.986753 2.198681 3.068134 15 H 4.487341 5.366079 4.304157 3.482955 3.691343 16 H 3.943817 4.528028 3.848152 2.762709 2.431234 11 12 13 14 15 11 H 0.000000 12 C 2.137588 0.000000 13 C 3.172116 1.316289 0.000000 14 H 2.583091 1.072831 2.065047 0.000000 15 H 4.083248 2.089165 1.072028 2.404179 0.000000 16 H 3.456900 2.091473 1.073284 3.034236 1.824140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407015 0.909910 0.108393 2 6 0 1.742326 -0.159627 -0.274916 3 1 0 2.214107 1.398857 1.042211 4 1 0 3.176828 1.337659 -0.503047 5 1 0 1.988695 -0.608545 -1.221741 6 6 0 0.645953 -0.851832 0.494513 7 1 0 0.956794 -1.876644 0.692057 8 1 0 0.491322 -0.379904 1.459447 9 6 0 -0.700014 -0.896370 -0.277036 10 1 0 -1.341326 -1.654365 0.161696 11 1 0 -0.499800 -1.204608 -1.301131 12 6 0 -1.415662 0.430209 -0.272612 13 6 0 -2.644637 0.620450 0.158718 14 1 0 -0.852796 1.266990 -0.638595 15 1 0 -3.102860 1.589509 0.144519 16 1 0 -3.240855 -0.185392 0.542228 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6908301 1.7907438 1.5799400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.3098288542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.691975345 A.U. after 11 cycles Convg = 0.3009D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750544 0.001370601 0.000756465 2 6 -0.001393675 -0.000595380 0.002036688 3 1 -0.000594763 0.001715495 -0.001351433 4 1 -0.000507262 -0.000921951 -0.000336746 5 1 0.000859162 0.000361094 0.001296445 6 6 0.003172720 0.001724572 -0.004825446 7 1 -0.000950358 -0.000419156 0.001095201 8 1 -0.001211246 -0.001004635 0.000777143 9 6 0.002172696 -0.000008091 0.002408395 10 1 -0.000700079 -0.000180020 -0.000704154 11 1 -0.000670730 0.000322790 -0.000116645 12 6 -0.001059381 -0.000156400 -0.001207810 13 6 0.001446910 -0.001185257 -0.000293313 14 1 -0.001181959 -0.002688449 0.000154709 15 1 -0.000779761 0.000592423 0.000084010 16 1 0.000647181 0.001072362 0.000226489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004825446 RMS 0.001366015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004386466 RMS 0.001339635 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -5.34D-04 DEPred=-3.40D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.0182D+00 6.1309D-01 Trust test= 1.57D+00 RLast= 2.04D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00268 0.00290 0.01471 0.01633 Eigenvalues --- 0.03068 0.03116 0.03130 0.03439 0.03983 Eigenvalues --- 0.04683 0.05325 0.06218 0.09234 0.10088 Eigenvalues --- 0.12425 0.13492 0.14739 0.15648 0.16000 Eigenvalues --- 0.16012 0.16031 0.17148 0.18196 0.21991 Eigenvalues --- 0.22389 0.23432 0.28266 0.31275 0.32212 Eigenvalues --- 0.33792 0.33871 0.33893 0.33949 0.35425 Eigenvalues --- 0.36561 0.37203 0.37279 0.38323 0.40142 Eigenvalues --- 0.60499 0.69232 RFO step: Lambda=-4.93871701D-04 EMin= 2.15806956D-03 Quartic linear search produced a step of 1.52213. Iteration 1 RMS(Cart)= 0.10607425 RMS(Int)= 0.00272100 Iteration 2 RMS(Cart)= 0.00416602 RMS(Int)= 0.00002865 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00002838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00023 0.00342 -0.00062 0.00280 2.49025 R2 2.02500 0.00220 0.00285 0.00415 0.00700 2.03200 R3 2.02601 0.00101 0.00246 0.00259 0.00505 2.03106 R4 2.03416 0.00095 0.00000 0.00319 0.00319 2.03735 R5 2.84917 -0.00109 0.00062 0.00270 0.00331 2.85248 R6 2.05788 -0.00103 0.00279 -0.00491 -0.00212 2.05576 R7 2.05079 -0.00077 -0.00156 -0.00211 -0.00367 2.04712 R8 2.93297 -0.00070 -0.01259 0.00465 -0.00794 2.92503 R9 2.05131 -0.00064 0.00037 -0.00253 -0.00216 2.04915 R10 2.05613 -0.00040 -0.00117 -0.00211 -0.00329 2.05284 R11 2.84840 -0.00040 0.00059 0.00088 0.00146 2.84987 R12 2.48743 0.00032 0.00114 0.00042 0.00156 2.48898 R13 2.02736 0.00253 0.00215 0.00374 0.00588 2.03324 R14 2.02584 0.00096 0.00207 0.00307 0.00515 2.03099 R15 2.02821 0.00118 0.00231 0.00280 0.00511 2.03332 A1 2.13365 -0.00087 -0.00758 -0.00125 -0.00885 2.12480 A2 2.11845 0.00080 0.00464 0.00369 0.00831 2.12676 A3 2.03108 0.00007 0.00294 -0.00241 0.00051 2.03159 A4 2.07080 0.00329 0.00412 0.01084 0.01488 2.08568 A5 2.20388 -0.00413 -0.01785 -0.00952 -0.02744 2.17644 A6 2.00848 0.00084 0.01370 -0.00114 0.01248 2.02097 A7 1.89343 0.00192 0.01340 -0.00457 0.00884 1.90227 A8 1.93662 -0.00005 0.00516 -0.00758 -0.00252 1.93410 A9 1.97154 -0.00439 -0.00597 -0.00997 -0.01597 1.95556 A10 1.86358 0.00014 -0.00603 0.01335 0.00728 1.87085 A11 1.88674 0.00116 -0.00002 0.00346 0.00348 1.89022 A12 1.90808 0.00150 -0.00645 0.00683 0.00029 1.90836 A13 1.90865 0.00071 -0.00470 0.00511 0.00040 1.90906 A14 1.89277 0.00160 -0.00543 0.00827 0.00282 1.89559 A15 1.96603 -0.00404 0.00183 -0.01232 -0.01050 1.95553 A16 1.86639 -0.00018 -0.00159 0.00678 0.00515 1.87154 A17 1.91014 0.00195 0.00506 -0.00146 0.00360 1.91374 A18 1.91713 0.00015 0.00456 -0.00530 -0.00075 1.91639 A19 2.17907 -0.00096 0.00533 -0.00648 -0.00115 2.17792 A20 2.02234 -0.00097 -0.00422 -0.00311 -0.00733 2.01501 A21 2.08164 0.00193 -0.00113 0.00955 0.00842 2.09006 A22 2.12397 -0.00002 -0.00017 0.00146 0.00129 2.12526 A23 2.12614 0.00048 -0.00106 0.00251 0.00144 2.12758 A24 2.03308 -0.00045 0.00123 -0.00396 -0.00273 2.03034 D1 -3.13391 -0.00033 0.00532 -0.01585 -0.01056 3.13872 D2 -0.00008 -0.00005 -0.00155 0.01440 0.01288 0.01279 D3 0.00533 -0.00038 0.00692 -0.00670 0.00020 0.00552 D4 3.13915 -0.00010 0.00005 0.02356 0.02363 -3.12040 D5 -2.09107 -0.00069 0.00801 -0.03183 -0.02383 -2.11491 D6 -0.04909 0.00061 0.01159 -0.02269 -0.01109 -0.06018 D7 2.10067 -0.00070 0.00265 -0.02680 -0.02410 2.07658 D8 1.04299 -0.00041 0.00134 -0.00246 -0.00116 1.04183 D9 3.08498 0.00089 0.00493 0.00667 0.01158 3.09656 D10 -1.04845 -0.00041 -0.00401 0.00257 -0.00143 -1.04987 D11 2.83102 0.00166 0.08980 0.03518 0.12497 2.95599 D12 0.80163 0.00060 0.09733 0.01971 0.11701 0.91864 D13 -1.32411 0.00192 0.09416 0.02866 0.12280 -1.20132 D14 0.73574 0.00119 0.07674 0.04476 0.12151 0.85725 D15 -1.29365 0.00014 0.08427 0.02929 0.11356 -1.18009 D16 2.86379 0.00146 0.08110 0.03823 0.11934 2.98313 D17 -1.28666 -0.00041 0.08739 0.02338 0.11079 -1.17587 D18 2.96714 -0.00147 0.09491 0.00791 0.10283 3.06997 D19 0.84139 -0.00014 0.09174 0.01685 0.10862 0.95001 D20 -2.16278 -0.00004 0.06376 -0.02769 0.03608 -2.12671 D21 0.96068 0.00014 0.06200 -0.02939 0.03263 0.99331 D22 -0.03557 -0.00047 0.06259 -0.03051 0.03206 -0.00351 D23 3.08789 -0.00030 0.06083 -0.03221 0.02862 3.11651 D24 2.00851 0.00053 0.06624 -0.02623 0.04000 2.04852 D25 -1.15121 0.00071 0.06449 -0.02793 0.03656 -1.11465 D26 3.13429 0.00004 0.00279 -0.00988 -0.00710 3.12720 D27 -0.00807 -0.00003 0.00015 -0.00348 -0.00334 -0.01141 D28 0.01140 -0.00011 0.00463 -0.00800 -0.00336 0.00804 D29 -3.13096 -0.00018 0.00199 -0.00160 0.00040 -3.13056 Item Value Threshold Converged? Maximum Force 0.004386 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.288060 0.001800 NO RMS Displacement 0.107158 0.001200 NO Predicted change in Energy=-5.992939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238316 -1.893990 1.266979 2 6 0 1.256795 -1.615398 2.055421 3 1 0 -0.062383 -1.230976 0.475624 4 1 0 -0.341102 -2.791562 1.384532 5 1 0 1.525366 -2.304939 2.839478 6 6 0 2.096409 -0.364251 1.965009 7 1 0 3.133249 -0.645315 1.793518 8 1 0 1.787328 0.246957 1.125719 9 6 0 2.028894 0.475810 3.263318 10 1 0 2.782486 1.254694 3.227541 11 1 0 2.270218 -0.167027 4.105104 12 6 0 0.668908 1.094977 3.466766 13 6 0 0.441660 2.386837 3.586108 14 1 0 -0.154897 0.403347 3.492241 15 1 0 -0.551188 2.777007 3.716914 16 1 0 1.238234 3.109527 3.555408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317784 0.000000 3 H 1.075291 2.093745 0.000000 4 H 1.074793 2.094452 1.827356 0.000000 5 H 2.073193 1.078120 3.043378 2.416065 0.000000 6 C 2.505964 1.509468 2.762220 3.488588 2.203873 7 H 3.196415 2.128552 3.505981 4.104236 2.536469 8 H 2.646328 2.148064 2.455268 3.718844 3.085088 9 C 3.578755 2.535409 3.880437 4.452239 2.857576 10 H 4.497869 3.455290 4.673851 5.433753 3.794988 11 H 3.894353 2.706660 4.443663 4.594419 2.593700 12 C 3.736094 3.111854 3.858986 4.523384 3.561802 13 C 4.872904 4.361804 4.797681 5.681151 4.872847 14 H 3.222447 2.851781 3.432135 3.832043 3.253336 15 H 5.333264 5.032154 5.177723 6.040952 5.559509 16 H 5.592131 4.957340 5.478744 6.483044 5.469135 6 7 8 9 10 6 C 0.000000 7 H 1.087862 0.000000 8 H 1.083289 1.747457 0.000000 9 C 1.547858 2.153330 2.163344 0.000000 10 H 2.164642 2.406137 2.534468 1.084363 0.000000 11 H 2.156181 2.513367 3.046523 1.086315 1.747520 12 C 2.534241 3.449833 2.729561 1.508085 2.133061 13 C 3.596476 4.433055 3.527524 2.505101 2.624840 14 H 2.826663 3.846720 3.065473 2.196952 3.069703 15 H 4.466144 5.383940 4.310928 3.486844 3.697337 16 H 3.915734 4.560063 3.794628 2.765308 2.435696 11 12 13 14 15 11 H 0.000000 12 C 2.136428 0.000000 13 C 3.183584 1.317113 0.000000 14 H 2.565563 1.075944 2.073385 0.000000 15 H 4.096140 2.092948 1.074751 2.416978 0.000000 16 H 3.478932 2.095329 1.075989 3.044374 1.827207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305514 0.952578 0.135480 2 6 0 1.700476 -0.135728 -0.295884 3 1 0 2.096218 1.370010 1.104085 4 1 0 3.028623 1.475017 -0.463978 5 1 0 1.936049 -0.521603 -1.274632 6 6 0 0.657951 -0.904028 0.479584 7 1 0 1.003264 -1.925966 0.620454 8 1 0 0.516922 -0.475097 1.464288 9 6 0 -0.701101 -0.947786 -0.259963 10 1 0 -1.356227 -1.657594 0.232808 11 1 0 -0.534559 -1.311134 -1.270073 12 6 0 -1.363831 0.406066 -0.306820 13 6 0 -2.559283 0.674629 0.176455 14 1 0 -0.781552 1.190557 -0.757577 15 1 0 -2.980311 1.662304 0.128256 16 1 0 -3.166785 -0.080879 0.643255 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1354250 1.9018925 1.6448984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.4357588093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692563849 A.U. after 11 cycles Convg = 0.4677D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125304 0.000041670 0.001202238 2 6 -0.003032911 0.000539021 -0.001438483 3 1 0.000090923 -0.000440926 0.000509047 4 1 0.001033702 0.000450385 -0.000656322 5 1 0.000594852 0.000996186 -0.000422881 6 6 0.003494274 -0.001780942 -0.001675786 7 1 -0.000331345 -0.000315522 0.000608758 8 1 -0.001547778 -0.000485541 -0.000138341 9 6 0.000543527 0.002086753 0.001972558 10 1 0.000014460 0.000231974 -0.000255319 11 1 -0.000267477 -0.000463793 0.000670849 12 6 -0.001684036 0.000063853 -0.000491284 13 6 0.000588743 -0.000272949 -0.000356611 14 1 0.000374336 0.000181557 0.000248661 15 1 0.000978011 -0.000359837 0.000041549 16 1 -0.000723977 -0.000471890 0.000181365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494274 RMS 0.001053362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002235494 RMS 0.000616690 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -5.89D-04 DEPred=-5.99D-04 R= 9.82D-01 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 2.0182D+00 1.0927D+00 Trust test= 9.82D-01 RLast= 3.64D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00284 0.00291 0.01490 0.01671 Eigenvalues --- 0.03068 0.03114 0.03132 0.03544 0.04075 Eigenvalues --- 0.04647 0.05342 0.05882 0.09139 0.09847 Eigenvalues --- 0.12319 0.13413 0.14856 0.15630 0.15999 Eigenvalues --- 0.16010 0.16054 0.16934 0.19430 0.21897 Eigenvalues --- 0.22001 0.23227 0.28344 0.31626 0.32770 Eigenvalues --- 0.33780 0.33873 0.33892 0.33974 0.35225 Eigenvalues --- 0.36602 0.37203 0.37267 0.38016 0.39819 Eigenvalues --- 0.60510 0.69850 RFO step: Lambda=-1.39200912D-04 EMin= 2.05550521D-03 Quartic linear search produced a step of 0.01609. Iteration 1 RMS(Cart)= 0.02726294 RMS(Int)= 0.00023905 Iteration 2 RMS(Cart)= 0.00034882 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49025 -0.00141 0.00005 -0.00111 -0.00106 2.48919 R2 2.03200 -0.00067 0.00011 -0.00200 -0.00189 2.03012 R3 2.03106 -0.00101 0.00008 -0.00192 -0.00184 2.02922 R4 2.03735 -0.00080 0.00005 -0.00173 -0.00168 2.03567 R5 2.85248 -0.00056 0.00005 0.00131 0.00136 2.85385 R6 2.05576 -0.00033 -0.00003 -0.00026 -0.00029 2.05547 R7 2.04712 0.00027 -0.00006 0.00058 0.00052 2.04764 R8 2.92503 0.00224 -0.00013 0.00553 0.00540 2.93043 R9 2.04915 0.00019 -0.00003 0.00048 0.00045 2.04960 R10 2.05284 0.00073 -0.00005 0.00149 0.00144 2.05428 R11 2.84987 0.00002 0.00002 0.00167 0.00170 2.85156 R12 2.48898 -0.00124 0.00003 -0.00119 -0.00117 2.48782 R13 2.03324 -0.00040 0.00009 -0.00200 -0.00191 2.03133 R14 2.03099 -0.00103 0.00008 -0.00192 -0.00184 2.02915 R15 2.03332 -0.00086 0.00008 -0.00191 -0.00182 2.03150 A1 2.12480 0.00009 -0.00014 0.00026 0.00011 2.12491 A2 2.12676 -0.00001 0.00013 0.00020 0.00033 2.12709 A3 2.03159 -0.00008 0.00001 -0.00040 -0.00041 2.03119 A4 2.08568 0.00031 0.00024 -0.00018 0.00003 2.08571 A5 2.17644 0.00126 -0.00044 0.00544 0.00498 2.18141 A6 2.02097 -0.00157 0.00020 -0.00509 -0.00491 2.01606 A7 1.90227 0.00026 0.00014 0.00194 0.00208 1.90435 A8 1.93410 -0.00097 -0.00004 -0.00618 -0.00624 1.92786 A9 1.95556 -0.00020 -0.00026 -0.00002 -0.00029 1.95527 A10 1.87085 0.00053 0.00012 0.00650 0.00663 1.87748 A11 1.89022 0.00009 0.00006 0.00216 0.00221 1.89243 A12 1.90836 0.00035 0.00000 -0.00386 -0.00388 1.90449 A13 1.90906 0.00014 0.00001 -0.00121 -0.00121 1.90785 A14 1.89559 0.00045 0.00005 -0.00199 -0.00194 1.89365 A15 1.95553 -0.00095 -0.00017 0.00059 0.00043 1.95596 A16 1.87154 0.00006 0.00008 0.00267 0.00275 1.87430 A17 1.91374 0.00042 0.00006 0.00042 0.00048 1.91422 A18 1.91639 -0.00008 -0.00001 -0.00041 -0.00042 1.91596 A19 2.17792 -0.00084 -0.00002 -0.00136 -0.00138 2.17654 A20 2.01501 0.00035 -0.00012 0.00109 0.00097 2.01598 A21 2.09006 0.00049 0.00014 0.00030 0.00044 2.09049 A22 2.12526 -0.00007 0.00002 0.00011 0.00013 2.12539 A23 2.12758 0.00019 0.00002 0.00034 0.00036 2.12794 A24 2.03034 -0.00012 -0.00004 -0.00045 -0.00049 2.02985 D1 3.13872 0.00010 -0.00017 0.00469 0.00453 -3.13994 D2 0.01279 -0.00020 0.00021 -0.00942 -0.00922 0.00357 D3 0.00552 -0.00057 0.00000 -0.00368 -0.00367 0.00185 D4 -3.12040 -0.00087 0.00038 -0.01779 -0.01742 -3.13782 D5 -2.11491 0.00002 -0.00038 -0.02197 -0.02235 -2.13726 D6 -0.06018 0.00025 -0.00018 -0.01648 -0.01668 -0.07685 D7 2.07658 -0.00014 -0.00039 -0.02593 -0.02632 2.05025 D8 1.04183 -0.00029 -0.00002 -0.03564 -0.03565 1.00618 D9 3.09656 -0.00006 0.00019 -0.03015 -0.02997 3.06659 D10 -1.04987 -0.00044 -0.00002 -0.03960 -0.03961 -1.08948 D11 2.95599 0.00067 0.00201 0.02643 0.02844 2.98443 D12 0.91864 0.00027 0.00188 0.02503 0.02691 0.94555 D13 -1.20132 0.00067 0.00198 0.02652 0.02849 -1.17283 D14 0.85725 0.00042 0.00196 0.02261 0.02456 0.88182 D15 -1.18009 0.00002 0.00183 0.02121 0.02303 -1.15706 D16 2.98313 0.00042 0.00192 0.02269 0.02461 3.00775 D17 -1.17587 -0.00045 0.00178 0.01576 0.01755 -1.15832 D18 3.06997 -0.00085 0.00166 0.01436 0.01602 3.08599 D19 0.95001 -0.00045 0.00175 0.01585 0.01760 0.96761 D20 -2.12671 -0.00004 0.00058 0.02407 0.02465 -2.10205 D21 0.99331 0.00013 0.00053 0.02567 0.02620 1.01951 D22 -0.00351 -0.00020 0.00052 0.02322 0.02374 0.02023 D23 3.11651 -0.00003 0.00046 0.02482 0.02528 -3.14140 D24 2.04852 0.00007 0.00064 0.02648 0.02712 2.07564 D25 -1.11465 0.00024 0.00059 0.02808 0.02866 -1.08599 D26 3.12720 0.00023 -0.00011 0.00356 0.00345 3.13064 D27 -0.01141 -0.00003 -0.00005 0.00058 0.00053 -0.01088 D28 0.00804 0.00006 -0.00005 0.00189 0.00184 0.00988 D29 -3.13056 -0.00021 0.00001 -0.00109 -0.00108 -3.13164 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.095191 0.001800 NO RMS Displacement 0.027340 0.001200 NO Predicted change in Energy=-7.110003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224342 -1.867650 1.273174 2 6 0 1.253827 -1.608961 2.053120 3 1 0 -0.081657 -1.190108 0.497672 4 1 0 -0.354484 -2.766066 1.377550 5 1 0 1.530009 -2.314777 2.818609 6 6 0 2.111825 -0.368847 1.971691 7 1 0 3.146874 -0.661859 1.810684 8 1 0 1.811129 0.245214 1.131084 9 6 0 2.037782 0.475928 3.269995 10 1 0 2.783678 1.262275 3.229295 11 1 0 2.286269 -0.164273 4.112689 12 6 0 0.671150 1.082054 3.474823 13 6 0 0.429498 2.373086 3.564283 14 1 0 -0.142427 0.381626 3.529414 15 1 0 -0.565125 2.754075 3.700562 16 1 0 1.215602 3.103982 3.505035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317222 0.000000 3 H 1.074291 2.092456 0.000000 4 H 1.073818 2.093311 1.825448 0.000000 5 H 2.071970 1.077231 3.041233 2.414876 0.000000 6 C 2.509367 1.510190 2.767411 3.490321 2.200551 7 H 3.206874 2.130588 3.525118 4.107895 2.522361 8 H 2.646181 2.144458 2.458455 3.717315 3.079013 9 C 3.573264 2.538136 3.866972 4.451383 2.872215 10 H 4.491440 3.459455 4.656833 5.431809 3.812565 11 H 3.900753 2.719353 4.441594 4.606939 2.621305 12 C 3.707782 3.098760 3.820061 4.500945 3.564649 13 C 4.824428 4.338183 4.728820 5.639798 4.872701 14 H 3.206927 2.844540 3.415480 3.818829 3.251596 15 H 5.279754 5.005870 5.103805 5.992722 5.555240 16 H 5.539036 4.931668 5.400585 6.438076 5.471105 6 7 8 9 10 6 C 0.000000 7 H 1.087707 0.000000 8 H 1.083563 1.751814 0.000000 9 C 1.550716 2.157367 2.163224 0.000000 10 H 2.166452 2.417987 2.526411 1.084600 0.000000 11 H 2.157812 2.507480 3.046868 1.087077 1.750097 12 C 2.537728 3.455401 2.737328 1.508982 2.134371 13 C 3.589536 4.435102 3.515281 2.504474 2.624553 14 H 2.841014 3.855178 3.096284 2.197613 3.070457 15 H 4.461804 5.386946 4.306180 3.485752 3.696220 16 H 3.900628 4.558749 3.763356 2.763674 2.434498 11 12 13 14 15 11 H 0.000000 12 C 2.137479 0.000000 13 C 3.191636 1.316496 0.000000 14 H 2.556713 1.074936 2.072252 0.000000 15 H 4.100860 2.091647 1.073779 2.415880 0.000000 16 H 3.492430 2.094166 1.075024 3.042377 1.825282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278533 0.969681 0.136558 2 6 0 1.696394 -0.132268 -0.289937 3 1 0 2.048237 1.395949 1.095390 4 1 0 3.008253 1.490677 -0.454338 5 1 0 1.955808 -0.529057 -1.257247 6 6 0 0.660236 -0.917396 0.478584 7 1 0 1.012022 -1.938250 0.609768 8 1 0 0.516877 -0.491543 1.464589 9 6 0 -0.702900 -0.959671 -0.259517 10 1 0 -1.361725 -1.659022 0.243687 11 1 0 -0.538453 -1.335172 -1.266340 12 6 0 -1.356303 0.399086 -0.321731 13 6 0 -2.537359 0.686734 0.183766 14 1 0 -0.780740 1.167820 -0.804703 15 1 0 -2.953953 1.674416 0.121030 16 1 0 -3.137934 -0.052814 0.681819 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9926262 1.9279954 1.6578532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.5788785520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692639809 A.U. after 10 cycles Convg = 0.8289D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435697 0.000332146 0.000728478 2 6 -0.000657992 -0.000087089 -0.001072291 3 1 -0.000071890 0.000045340 -0.000108235 4 1 0.000305346 0.000148061 -0.000079888 5 1 0.000276141 0.000405294 0.000265259 6 6 0.000627908 -0.000411870 -0.001186390 7 1 -0.000600898 -0.000142166 0.000410121 8 1 -0.000676907 -0.000332459 -0.000177664 9 6 0.000506631 0.000833201 0.001454779 10 1 -0.000051804 -0.000040144 -0.000135959 11 1 -0.000299511 0.000096990 0.000360879 12 6 -0.000381423 -0.000415441 -0.000636962 13 6 0.000551543 -0.000103798 -0.000111872 14 1 -0.000060151 -0.000215023 0.000170615 15 1 0.000252742 -0.000095987 -0.000025923 16 1 -0.000155432 -0.000017056 0.000145053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454779 RMS 0.000469101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001027901 RMS 0.000343874 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -7.60D-05 DEPred=-7.11D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.0182D+00 3.6610D-01 Trust test= 1.07D+00 RLast= 1.22D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00228 0.00285 0.00346 0.01484 0.01753 Eigenvalues --- 0.03065 0.03123 0.03129 0.03571 0.04039 Eigenvalues --- 0.04826 0.05068 0.05359 0.09098 0.09845 Eigenvalues --- 0.12305 0.13334 0.14565 0.15594 0.15982 Eigenvalues --- 0.16007 0.16053 0.16342 0.19681 0.21027 Eigenvalues --- 0.22002 0.23331 0.28297 0.28678 0.32472 Eigenvalues --- 0.33778 0.33872 0.33883 0.33991 0.35449 Eigenvalues --- 0.36546 0.37200 0.37275 0.37470 0.39041 Eigenvalues --- 0.60663 0.67019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.68264862D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09684 -0.09684 Iteration 1 RMS(Cart)= 0.00508010 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48919 -0.00095 -0.00010 -0.00122 -0.00132 2.48787 R2 2.03012 0.00013 -0.00018 0.00099 0.00081 2.03093 R3 2.02922 -0.00030 -0.00018 -0.00007 -0.00025 2.02898 R4 2.03567 -0.00001 -0.00016 0.00052 0.00036 2.03603 R5 2.85385 -0.00087 0.00013 -0.00117 -0.00103 2.85281 R6 2.05547 -0.00059 -0.00003 -0.00194 -0.00197 2.05350 R7 2.04764 0.00014 0.00005 -0.00022 -0.00017 2.04747 R8 2.93043 0.00103 0.00052 0.00373 0.00425 2.93468 R9 2.04960 -0.00006 0.00004 -0.00067 -0.00063 2.04897 R10 2.05428 0.00015 0.00014 -0.00018 -0.00004 2.05424 R11 2.85156 -0.00059 0.00016 -0.00055 -0.00038 2.85118 R12 2.48782 -0.00033 -0.00011 -0.00021 -0.00032 2.48750 R13 2.03133 0.00019 -0.00018 0.00082 0.00064 2.03197 R14 2.02915 -0.00027 -0.00018 0.00005 -0.00012 2.02902 R15 2.03150 -0.00013 -0.00018 0.00018 0.00000 2.03150 A1 2.12491 0.00012 0.00001 0.00015 0.00016 2.12507 A2 2.12709 -0.00014 0.00003 0.00004 0.00007 2.12716 A3 2.03119 0.00002 -0.00004 -0.00019 -0.00024 2.03095 A4 2.08571 0.00051 0.00000 0.00388 0.00388 2.08959 A5 2.18141 0.00004 0.00048 -0.00119 -0.00071 2.18070 A6 2.01606 -0.00055 -0.00048 -0.00270 -0.00318 2.01288 A7 1.90435 0.00000 0.00020 -0.00086 -0.00066 1.90370 A8 1.92786 -0.00039 -0.00060 -0.00341 -0.00402 1.92385 A9 1.95527 -0.00022 -0.00003 -0.00292 -0.00295 1.95232 A10 1.87748 0.00023 0.00064 0.00494 0.00558 1.88306 A11 1.89243 0.00000 0.00021 0.00092 0.00113 1.89356 A12 1.90449 0.00040 -0.00038 0.00174 0.00135 1.90584 A13 1.90785 0.00015 -0.00012 0.00069 0.00056 1.90841 A14 1.89365 0.00061 -0.00019 0.00325 0.00306 1.89671 A15 1.95596 -0.00100 0.00004 -0.00543 -0.00539 1.95057 A16 1.87430 -0.00008 0.00027 0.00239 0.00265 1.87695 A17 1.91422 0.00037 0.00005 0.00063 0.00067 1.91489 A18 1.91596 -0.00003 -0.00004 -0.00118 -0.00121 1.91475 A19 2.17654 -0.00076 -0.00013 -0.00306 -0.00320 2.17334 A20 2.01598 0.00028 0.00009 0.00024 0.00033 2.01631 A21 2.09049 0.00049 0.00004 0.00294 0.00297 2.09347 A22 2.12539 -0.00007 0.00001 0.00017 0.00018 2.12557 A23 2.12794 0.00015 0.00004 0.00077 0.00081 2.12875 A24 2.02985 -0.00007 -0.00005 -0.00094 -0.00099 2.02886 D1 -3.13994 -0.00004 0.00044 -0.00248 -0.00205 3.14120 D2 0.00357 0.00005 -0.00089 0.00414 0.00325 0.00683 D3 0.00185 -0.00019 -0.00036 -0.00591 -0.00627 -0.00442 D4 -3.13782 -0.00010 -0.00169 0.00071 -0.00097 -3.13879 D5 -2.13726 -0.00011 -0.00216 -0.00137 -0.00352 -2.14079 D6 -0.07685 -0.00006 -0.00161 0.00212 0.00050 -0.07635 D7 2.05025 0.00003 -0.00255 -0.00008 -0.00262 2.04763 D8 1.00618 -0.00003 -0.00345 0.00501 0.00156 1.00774 D9 3.06659 0.00002 -0.00290 0.00850 0.00559 3.07218 D10 -1.08948 0.00011 -0.00384 0.00630 0.00246 -1.08702 D11 2.98443 0.00019 0.00275 -0.00560 -0.00284 2.98159 D12 0.94555 -0.00015 0.00261 -0.01066 -0.00806 0.93749 D13 -1.17283 0.00011 0.00276 -0.00793 -0.00517 -1.17799 D14 0.88182 0.00033 0.00238 -0.00331 -0.00093 0.88089 D15 -1.15706 -0.00001 0.00223 -0.00837 -0.00614 -1.16320 D16 3.00775 0.00025 0.00238 -0.00564 -0.00325 3.00450 D17 -1.15832 -0.00016 0.00170 -0.01066 -0.00897 -1.16729 D18 3.08599 -0.00050 0.00155 -0.01573 -0.01418 3.07180 D19 0.96761 -0.00025 0.00170 -0.01299 -0.01129 0.95632 D20 -2.10205 0.00003 0.00239 -0.00504 -0.00265 -2.10470 D21 1.01951 0.00014 0.00254 0.00215 0.00469 1.02420 D22 0.02023 -0.00018 0.00230 -0.00736 -0.00506 0.01517 D23 -3.14140 -0.00008 0.00245 -0.00017 0.00228 -3.13912 D24 2.07564 -0.00007 0.00263 -0.00477 -0.00215 2.07349 D25 -1.08599 0.00004 0.00278 0.00242 0.00519 -1.08080 D26 3.13064 0.00006 0.00033 0.00382 0.00416 3.13480 D27 -0.01088 -0.00006 0.00005 0.00019 0.00024 -0.01064 D28 0.00988 -0.00005 0.00018 -0.00363 -0.00345 0.00643 D29 -3.13164 -0.00016 -0.00010 -0.00726 -0.00736 -3.13901 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.013826 0.001800 NO RMS Displacement 0.005079 0.001200 NO Predicted change in Energy=-2.172675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224146 -1.865368 1.276945 2 6 0 1.256392 -1.608094 2.052516 3 1 0 -0.084080 -1.187410 0.502095 4 1 0 -0.353198 -2.764601 1.381154 5 1 0 1.536518 -2.310867 2.819639 6 6 0 2.112485 -0.367443 1.969381 7 1 0 3.146387 -0.659680 1.806648 8 1 0 1.803812 0.245203 1.130748 9 6 0 2.037879 0.474903 3.271914 10 1 0 2.783514 1.261196 3.234332 11 1 0 2.280261 -0.166417 4.115506 12 6 0 0.669817 1.079790 3.469229 13 6 0 0.431283 2.371041 3.561376 14 1 0 -0.143584 0.378535 3.522457 15 1 0 -0.562615 2.754409 3.695741 16 1 0 1.219274 3.100500 3.509998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316523 0.000000 3 H 1.074720 2.092283 0.000000 4 H 1.073688 2.092610 1.825569 0.000000 5 H 2.073811 1.077422 3.042944 2.417879 0.000000 6 C 2.507802 1.509643 2.765895 3.488835 2.198084 7 H 3.205271 2.128855 3.523674 4.105951 2.518780 8 H 2.640308 2.141036 2.451881 3.711376 3.075271 9 C 3.570210 2.537032 3.864957 4.448214 2.866432 10 H 4.489669 3.458556 4.656596 5.429573 3.806127 11 H 3.895057 2.717107 4.437260 4.600255 2.613636 12 C 3.698471 3.094490 3.809520 4.492879 3.559452 13 C 4.817540 4.334856 4.720951 5.634145 4.867441 14 H 3.195724 2.840309 3.402692 3.808992 3.248011 15 H 5.273700 5.004040 5.095715 5.988375 5.552561 16 H 5.535039 4.929147 5.397442 6.434598 5.464442 6 7 8 9 10 6 C 0.000000 7 H 1.086664 0.000000 8 H 1.083475 1.754469 0.000000 9 C 1.552967 2.159415 2.166135 0.000000 10 H 2.168604 2.420687 2.533204 1.084269 0.000000 11 H 2.162039 2.514818 3.050445 1.087055 1.751516 12 C 2.534822 3.453018 2.729647 1.508780 2.134432 13 C 3.586110 4.431267 3.508700 2.502054 2.621393 14 H 2.838728 3.853025 3.087134 2.197917 3.070831 15 H 4.458973 5.383435 4.298289 3.484013 3.693124 16 H 3.898455 4.555669 3.762345 2.760535 2.430201 11 12 13 14 15 11 H 0.000000 12 C 2.136407 0.000000 13 C 3.188176 1.316327 0.000000 14 H 2.554154 1.075273 2.074142 0.000000 15 H 4.097483 2.091541 1.073713 2.418759 0.000000 16 H 3.487847 2.094477 1.075026 3.044114 1.824667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274241 0.970046 0.134154 2 6 0 1.695728 -0.134518 -0.288331 3 1 0 2.042759 1.399147 1.091918 4 1 0 3.005036 1.489162 -0.456830 5 1 0 1.952227 -0.535960 -1.254711 6 6 0 0.659553 -0.917020 0.481768 7 1 0 1.011446 -1.936385 0.615581 8 1 0 0.515878 -0.482850 1.463997 9 6 0 -0.703125 -0.959946 -0.261851 10 1 0 -1.363599 -1.659080 0.238774 11 1 0 -0.537737 -1.330269 -1.270412 12 6 0 -1.351914 0.400994 -0.319581 13 6 0 -2.534641 0.685550 0.183312 14 1 0 -0.774777 1.169355 -0.802019 15 1 0 -2.952416 1.672785 0.122556 16 1 0 -3.137874 -0.056542 0.674319 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9930535 1.9327755 1.6614261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6781427830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692658999 A.U. after 9 cycles Convg = 0.9092D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054807 -0.000144885 -0.000097998 2 6 -0.000023925 0.000185505 0.000002660 3 1 0.000024602 -0.000118283 0.000155001 4 1 0.000108508 0.000145966 0.000022831 5 1 -0.000024939 0.000050699 -0.000147314 6 6 -0.000073228 -0.000331233 0.000064066 7 1 0.000040035 0.000013916 0.000016283 8 1 0.000027110 0.000095494 -0.000063689 9 6 -0.000252450 0.000214944 -0.000068241 10 1 0.000091994 0.000004562 -0.000039303 11 1 0.000021665 -0.000053065 0.000030502 12 6 0.000101882 -0.000164297 0.000338721 13 6 -0.000066518 0.000122436 0.000139398 14 1 0.000050105 0.000183786 -0.000170169 15 1 0.000138552 -0.000076537 -0.000112794 16 1 -0.000108586 -0.000129008 -0.000069954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338721 RMS 0.000125582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000268432 RMS 0.000083403 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.92D-05 DEPred=-2.17D-05 R= 8.83D-01 SS= 1.41D+00 RLast= 3.21D-02 DXNew= 2.0182D+00 9.6167D-02 Trust test= 8.83D-01 RLast= 3.21D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00228 0.00285 0.00325 0.01619 0.01764 Eigenvalues --- 0.03061 0.03123 0.03168 0.03631 0.04149 Eigenvalues --- 0.04802 0.05173 0.05358 0.09067 0.10005 Eigenvalues --- 0.12289 0.13332 0.15081 0.15510 0.15927 Eigenvalues --- 0.16006 0.16045 0.16297 0.19767 0.21248 Eigenvalues --- 0.22037 0.23273 0.26656 0.28439 0.32526 Eigenvalues --- 0.33794 0.33872 0.33882 0.33992 0.35662 Eigenvalues --- 0.36503 0.37067 0.37208 0.37293 0.39617 Eigenvalues --- 0.60671 0.65999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.25964484D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88771 0.14291 -0.03062 Iteration 1 RMS(Cart)= 0.00311644 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48787 -0.00009 0.00012 -0.00030 -0.00019 2.48768 R2 2.03093 -0.00019 -0.00015 -0.00032 -0.00047 2.03045 R3 2.02898 -0.00018 -0.00003 -0.00047 -0.00050 2.02848 R4 2.03603 -0.00014 -0.00009 -0.00023 -0.00033 2.03571 R5 2.85281 -0.00012 0.00016 -0.00080 -0.00064 2.85217 R6 2.05350 0.00003 0.00021 -0.00024 -0.00002 2.05347 R7 2.04747 0.00010 0.00003 0.00028 0.00031 2.04779 R8 2.93468 0.00010 -0.00031 0.00082 0.00051 2.93519 R9 2.04897 0.00007 0.00008 0.00008 0.00016 2.04913 R10 2.05424 0.00006 0.00005 0.00016 0.00021 2.05444 R11 2.85118 -0.00011 0.00009 -0.00069 -0.00060 2.85058 R12 2.48750 -0.00008 0.00000 -0.00009 -0.00009 2.48740 R13 2.03197 -0.00017 -0.00013 -0.00025 -0.00038 2.03159 R14 2.02902 -0.00017 -0.00004 -0.00043 -0.00047 2.02855 R15 2.03150 -0.00016 -0.00006 -0.00038 -0.00043 2.03107 A1 2.12507 0.00005 -0.00001 0.00051 0.00049 2.12556 A2 2.12716 -0.00006 0.00000 -0.00058 -0.00058 2.12658 A3 2.03095 0.00001 0.00001 0.00007 0.00008 2.03103 A4 2.08959 -0.00016 -0.00043 -0.00028 -0.00072 2.08887 A5 2.18070 0.00027 0.00023 0.00121 0.00144 2.18214 A6 2.01288 -0.00010 0.00021 -0.00092 -0.00072 2.01216 A7 1.90370 -0.00002 0.00014 -0.00051 -0.00037 1.90332 A8 1.92385 0.00005 0.00026 0.00024 0.00050 1.92435 A9 1.95232 0.00006 0.00032 0.00007 0.00039 1.95270 A10 1.88306 0.00000 -0.00042 0.00043 0.00000 1.88306 A11 1.89356 -0.00003 -0.00006 -0.00052 -0.00058 1.89298 A12 1.90584 -0.00005 -0.00027 0.00029 0.00002 1.90586 A13 1.90841 -0.00006 -0.00010 -0.00029 -0.00039 1.90802 A14 1.89671 -0.00006 -0.00040 0.00018 -0.00022 1.89649 A15 1.95057 0.00009 0.00062 -0.00034 0.00028 1.95085 A16 1.87695 0.00002 -0.00021 0.00023 0.00002 1.87697 A17 1.91489 0.00001 -0.00006 0.00050 0.00044 1.91534 A18 1.91475 -0.00001 0.00012 -0.00026 -0.00014 1.91461 A19 2.17334 0.00001 0.00032 -0.00050 -0.00018 2.17315 A20 2.01631 0.00008 -0.00001 0.00058 0.00057 2.01688 A21 2.09347 -0.00009 -0.00032 -0.00013 -0.00046 2.09301 A22 2.12557 -0.00001 -0.00002 -0.00012 -0.00013 2.12543 A23 2.12875 -0.00002 -0.00008 0.00001 -0.00007 2.12868 A24 2.02886 0.00004 0.00010 0.00012 0.00021 2.02907 D1 3.14120 -0.00001 0.00037 0.00000 0.00037 3.14157 D2 0.00683 -0.00004 -0.00065 -0.00078 -0.00143 0.00540 D3 -0.00442 0.00003 0.00059 0.00041 0.00100 -0.00342 D4 -3.13879 0.00000 -0.00042 -0.00037 -0.00079 -3.13959 D5 -2.14079 -0.00001 -0.00029 -0.00158 -0.00187 -2.14265 D6 -0.07635 0.00001 -0.00057 -0.00122 -0.00179 -0.07814 D7 2.04763 0.00002 -0.00051 -0.00063 -0.00114 2.04649 D8 1.00774 -0.00004 -0.00127 -0.00233 -0.00359 1.00415 D9 3.07218 -0.00002 -0.00154 -0.00197 -0.00351 3.06867 D10 -1.08702 -0.00002 -0.00149 -0.00138 -0.00287 -1.08989 D11 2.98159 -0.00007 0.00119 -0.00342 -0.00223 2.97936 D12 0.93749 -0.00002 0.00173 -0.00363 -0.00190 0.93559 D13 -1.17799 -0.00003 0.00145 -0.00321 -0.00176 -1.17975 D14 0.88089 -0.00005 0.00086 -0.00248 -0.00163 0.87926 D15 -1.16320 0.00000 0.00140 -0.00269 -0.00130 -1.16450 D16 3.00450 -0.00002 0.00112 -0.00227 -0.00115 3.00334 D17 -1.16729 0.00000 0.00154 -0.00286 -0.00132 -1.16861 D18 3.07180 0.00004 0.00208 -0.00307 -0.00099 3.07081 D19 0.95632 0.00003 0.00181 -0.00265 -0.00085 0.95547 D20 -2.10470 0.00004 0.00105 -0.00200 -0.00094 -2.10564 D21 1.02420 -0.00007 0.00028 -0.00696 -0.00669 1.01751 D22 0.01517 0.00003 0.00129 -0.00225 -0.00095 0.01422 D23 -3.13912 -0.00008 0.00052 -0.00721 -0.00670 3.13737 D24 2.07349 0.00005 0.00107 -0.00182 -0.00075 2.07274 D25 -1.08080 -0.00006 0.00030 -0.00679 -0.00649 -1.08730 D26 3.13480 -0.00014 -0.00036 -0.00470 -0.00506 3.12974 D27 -0.01064 0.00001 -0.00001 -0.00128 -0.00129 -0.01192 D28 0.00643 -0.00002 0.00044 0.00047 0.00092 0.00735 D29 -3.13901 0.00012 0.00079 0.00389 0.00469 -3.13432 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.012730 0.001800 NO RMS Displacement 0.003118 0.001200 NO Predicted change in Energy=-2.426762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223889 -1.866933 1.277836 2 6 0 1.256987 -1.608188 2.051614 3 1 0 -0.088073 -1.189035 0.504777 4 1 0 -0.350689 -2.767557 1.382606 5 1 0 1.540157 -2.311959 2.816458 6 6 0 2.111704 -0.366950 1.969215 7 1 0 3.145835 -0.658510 1.806803 8 1 0 1.803048 0.246146 1.130691 9 6 0 2.036936 0.474941 3.272353 10 1 0 2.783630 1.260377 3.235398 11 1 0 2.278327 -0.167254 4.115705 12 6 0 0.669592 1.080707 3.469531 13 6 0 0.432456 2.372046 3.563334 14 1 0 -0.145384 0.381092 3.515720 15 1 0 -0.561438 2.756358 3.692938 16 1 0 1.221316 3.100417 3.514701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316424 0.000000 3 H 1.074470 2.092267 0.000000 4 H 1.073424 2.091968 1.825180 0.000000 5 H 2.073154 1.077249 3.042361 2.416361 0.000000 6 C 2.508346 1.509305 2.767566 3.488610 2.197168 7 H 3.205910 2.128278 3.526314 4.105326 2.516247 8 H 2.642063 2.141223 2.455168 3.712741 3.074870 9 C 3.570660 2.537312 3.865742 4.448111 2.867305 10 H 4.490478 3.458417 4.658604 5.429645 3.805695 11 H 3.893986 2.716597 4.436518 4.598166 2.613943 12 C 3.700103 3.096075 3.809928 4.495038 3.562945 13 C 4.820368 4.336751 4.723031 5.637766 4.870804 14 H 3.193447 2.840332 3.396228 3.808716 3.253081 15 H 5.274873 5.004985 5.094564 5.991301 5.556326 16 H 5.538321 4.930807 5.401254 6.438179 5.466536 6 7 8 9 10 6 C 0.000000 7 H 1.086651 0.000000 8 H 1.083641 1.754596 0.000000 9 C 1.553235 2.159214 2.166510 0.000000 10 H 2.168616 2.419546 2.533771 1.084355 0.000000 11 H 2.162189 2.514942 3.050754 1.087164 1.751685 12 C 2.535024 3.452727 2.729723 1.508464 2.134539 13 C 3.586529 4.430812 3.509376 2.501606 2.621329 14 H 2.836493 3.851401 3.082687 2.197853 3.070968 15 H 4.457798 5.381701 4.296169 3.483290 3.692802 16 H 3.899225 4.555241 3.764144 2.759909 2.429935 11 12 13 14 15 11 H 0.000000 12 C 2.136113 0.000000 13 C 3.187538 1.316278 0.000000 14 H 2.556372 1.075073 2.073660 0.000000 15 H 4.097622 2.091208 1.073462 2.417933 0.000000 16 H 3.486568 2.094198 1.074797 3.043452 1.824378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275545 0.969710 0.133114 2 6 0 1.696466 -0.135291 -0.287138 3 1 0 2.043169 1.402277 1.088820 4 1 0 3.007493 1.485867 -0.458557 5 1 0 1.955015 -0.539508 -1.251621 6 6 0 0.659186 -0.916365 0.482263 7 1 0 1.010148 -1.936032 0.616117 8 1 0 0.515032 -0.482243 1.464625 9 6 0 -0.703311 -0.958944 -0.262270 10 1 0 -1.363486 -1.659162 0.237420 11 1 0 -0.537010 -1.328257 -1.271169 12 6 0 -1.352558 0.401455 -0.319352 13 6 0 -2.536134 0.684599 0.182210 14 1 0 -0.773350 1.172226 -0.794969 15 1 0 -2.952295 1.672515 0.126068 16 1 0 -3.139885 -0.058662 0.670305 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0015188 1.9312393 1.6603828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6733296206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692660818 A.U. after 9 cycles Convg = 0.6453D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040258 -0.000015600 -0.000033105 2 6 0.000095832 0.000027821 0.000049937 3 1 0.000010408 0.000005513 0.000005192 4 1 -0.000018455 -0.000013309 0.000013929 5 1 -0.000023582 -0.000019157 0.000001636 6 6 -0.000099957 -0.000039469 -0.000002809 7 1 0.000042089 0.000020857 -0.000020683 8 1 0.000041023 0.000034445 0.000024299 9 6 -0.000069469 -0.000025821 0.000109986 10 1 0.000010336 -0.000014572 0.000002460 11 1 0.000066078 -0.000032942 -0.000036825 12 6 0.000028789 0.000035057 -0.000217511 13 6 -0.000057264 0.000040026 -0.000064546 14 1 0.000011831 -0.000000372 0.000063436 15 1 -0.000012765 0.000003130 0.000062186 16 1 0.000015364 -0.000005607 0.000042419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217511 RMS 0.000051695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000080939 RMS 0.000029916 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.82D-06 DEPred=-2.43D-06 R= 7.49D-01 SS= 1.41D+00 RLast= 1.61D-02 DXNew= 2.0182D+00 4.8206D-02 Trust test= 7.49D-01 RLast= 1.61D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00262 0.00337 0.01758 0.01966 Eigenvalues --- 0.03100 0.03135 0.03534 0.03822 0.04333 Eigenvalues --- 0.04797 0.05213 0.05351 0.09051 0.09661 Eigenvalues --- 0.12344 0.13421 0.14968 0.15618 0.15942 Eigenvalues --- 0.16006 0.16063 0.16445 0.19429 0.21260 Eigenvalues --- 0.22255 0.23502 0.26970 0.28482 0.32640 Eigenvalues --- 0.33791 0.33874 0.33883 0.33992 0.35757 Eigenvalues --- 0.36564 0.37049 0.37205 0.37365 0.39142 Eigenvalues --- 0.60662 0.66435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.86737932D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79889 0.18459 0.00614 0.01038 Iteration 1 RMS(Cart)= 0.00200826 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48768 0.00005 0.00007 0.00001 0.00008 2.48776 R2 2.03045 0.00000 0.00010 -0.00015 -0.00005 2.03040 R3 2.02848 0.00002 0.00012 -0.00010 0.00002 2.02850 R4 2.03571 0.00001 0.00008 -0.00009 -0.00001 2.03570 R5 2.85217 0.00000 0.00013 -0.00017 -0.00004 2.85214 R6 2.05347 0.00004 0.00004 0.00003 0.00007 2.05354 R7 2.04779 -0.00001 -0.00007 0.00006 -0.00001 2.04778 R8 2.93519 -0.00003 -0.00023 0.00021 -0.00002 2.93517 R9 2.04913 0.00000 -0.00003 0.00003 0.00000 2.04913 R10 2.05444 0.00001 -0.00006 0.00007 0.00001 2.05446 R11 2.85058 0.00003 0.00011 -0.00009 0.00001 2.85060 R12 2.48740 0.00005 0.00004 0.00003 0.00006 2.48747 R13 2.03159 -0.00001 0.00009 -0.00012 -0.00003 2.03156 R14 2.02855 0.00002 0.00012 -0.00010 0.00002 2.02857 R15 2.03107 0.00001 0.00011 -0.00012 -0.00001 2.03106 A1 2.12556 -0.00001 -0.00010 0.00009 -0.00002 2.12555 A2 2.12658 0.00000 0.00011 -0.00013 -0.00002 2.12657 A3 2.03103 0.00001 -0.00001 0.00004 0.00003 2.03107 A4 2.08887 -0.00003 0.00008 -0.00029 -0.00021 2.08866 A5 2.18214 0.00000 -0.00033 0.00047 0.00014 2.18228 A6 2.01216 0.00003 0.00025 -0.00017 0.00007 2.01223 A7 1.90332 0.00002 0.00006 0.00010 0.00017 1.90349 A8 1.92435 0.00006 0.00003 0.00039 0.00043 1.92477 A9 1.95270 -0.00004 -0.00003 -0.00011 -0.00014 1.95257 A10 1.88306 -0.00002 -0.00016 -0.00002 -0.00018 1.88288 A11 1.89298 0.00001 0.00007 -0.00017 -0.00009 1.89289 A12 1.90586 -0.00002 0.00001 -0.00021 -0.00019 1.90567 A13 1.90802 0.00001 0.00008 -0.00013 -0.00005 1.90797 A14 1.89649 -0.00005 0.00001 -0.00038 -0.00037 1.89612 A15 1.95085 -0.00004 0.00003 -0.00010 -0.00007 1.95078 A16 1.87697 -0.00001 -0.00008 -0.00005 -0.00012 1.87684 A17 1.91534 0.00000 -0.00011 0.00014 0.00004 1.91538 A18 1.91461 0.00008 0.00005 0.00051 0.00057 1.91517 A19 2.17315 0.00007 0.00010 0.00015 0.00026 2.17341 A20 2.01688 -0.00004 -0.00013 0.00005 -0.00008 2.01680 A21 2.09301 -0.00004 0.00004 -0.00018 -0.00015 2.09286 A22 2.12543 0.00000 0.00002 -0.00001 0.00001 2.12544 A23 2.12868 -0.00001 0.00000 -0.00006 -0.00006 2.12862 A24 2.02907 0.00001 -0.00002 0.00007 0.00005 2.02912 D1 3.14157 -0.00001 -0.00009 0.00001 -0.00007 3.14149 D2 0.00540 0.00001 0.00033 -0.00017 0.00016 0.00556 D3 -0.00342 0.00001 -0.00006 0.00025 0.00019 -0.00323 D4 -3.13959 0.00002 0.00036 0.00007 0.00042 -3.13917 D5 -2.14265 -0.00001 0.00067 -0.00160 -0.00093 -2.14359 D6 -0.07814 0.00001 0.00052 -0.00132 -0.00080 -0.07894 D7 2.04649 -0.00001 0.00055 -0.00139 -0.00084 2.04564 D8 1.00415 0.00000 0.00107 -0.00178 -0.00071 1.00344 D9 3.06867 0.00002 0.00093 -0.00150 -0.00058 3.06809 D10 -1.08989 0.00000 0.00095 -0.00157 -0.00062 -1.09051 D11 2.97936 -0.00002 0.00020 -0.00193 -0.00173 2.97763 D12 0.93559 0.00001 0.00024 -0.00158 -0.00134 0.93425 D13 -1.17975 -0.00003 0.00014 -0.00190 -0.00176 -1.18151 D14 0.87926 -0.00002 0.00009 -0.00188 -0.00179 0.87748 D15 -1.16450 0.00001 0.00012 -0.00153 -0.00140 -1.16590 D16 3.00334 -0.00003 0.00003 -0.00185 -0.00182 3.00152 D17 -1.16861 0.00001 0.00023 -0.00165 -0.00142 -1.17003 D18 3.07081 0.00004 0.00027 -0.00130 -0.00103 3.06978 D19 0.95547 0.00000 0.00017 -0.00162 -0.00145 0.95402 D20 -2.10564 -0.00004 -0.00002 -0.00329 -0.00332 -2.10896 D21 1.01751 0.00002 0.00100 -0.00207 -0.00108 1.01643 D22 0.01422 -0.00004 0.00003 -0.00343 -0.00340 0.01082 D23 3.13737 0.00001 0.00105 -0.00221 -0.00116 3.13621 D24 2.07274 -0.00001 -0.00010 -0.00310 -0.00319 2.06955 D25 -1.08730 0.00005 0.00092 -0.00188 -0.00095 -1.08825 D26 3.12974 0.00008 0.00091 0.00127 0.00218 3.13192 D27 -0.01192 -0.00001 0.00025 0.00022 0.00047 -0.01145 D28 0.00735 0.00002 -0.00015 -0.00001 -0.00015 0.00719 D29 -3.13432 -0.00007 -0.00081 -0.00105 -0.00186 -3.13618 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008539 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-4.125243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224159 -1.868217 1.278405 2 6 0 1.257673 -1.608832 2.051483 3 1 0 -0.088712 -1.190536 0.505561 4 1 0 -0.349962 -2.769075 1.383778 5 1 0 1.541568 -2.312511 2.816136 6 6 0 2.111598 -0.367095 1.968732 7 1 0 3.146013 -0.657890 1.806530 8 1 0 1.802881 0.245875 1.130145 9 6 0 2.036119 0.474999 3.271687 10 1 0 2.783469 1.259841 3.235368 11 1 0 2.276574 -0.167501 4.115083 12 6 0 0.669007 1.081831 3.467260 13 6 0 0.432835 2.373147 3.564229 14 1 0 -0.146599 0.382855 3.511586 15 1 0 -0.560810 2.757917 3.694478 16 1 0 1.222481 3.100890 3.519220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316465 0.000000 3 H 1.074444 2.092271 0.000000 4 H 1.073436 2.092005 1.825186 0.000000 5 H 2.073060 1.077244 3.042269 2.416193 0.000000 6 C 2.508454 1.509286 2.767723 3.488690 2.197196 7 H 3.206406 2.128408 3.526993 4.105809 2.516211 8 H 2.642674 2.141507 2.455912 3.713353 3.075091 9 C 3.570299 2.537169 3.865277 4.447652 2.867459 10 H 4.490492 3.458167 4.658929 5.429451 3.805229 11 H 3.892504 2.715519 4.435069 4.596403 2.613153 12 C 3.700237 3.096872 3.809127 4.495406 3.564671 13 C 4.822625 4.338769 4.725177 5.639999 4.872815 14 H 3.192473 2.840897 3.393390 3.808358 3.255543 15 H 5.277756 5.007476 5.097289 5.994284 5.558842 16 H 5.541654 4.933252 5.405341 6.441210 5.468186 6 7 8 9 10 6 C 0.000000 7 H 1.086686 0.000000 8 H 1.083636 1.754506 0.000000 9 C 1.553226 2.159164 2.166356 0.000000 10 H 2.168571 2.418824 2.534097 1.084355 0.000000 11 H 2.161916 2.515119 3.050430 1.087172 1.751612 12 C 2.534963 3.452566 2.728846 1.508472 2.134574 13 C 3.587866 4.431482 3.510994 2.501812 2.621656 14 H 2.835891 3.851190 3.080665 2.197794 3.070944 15 H 4.459335 5.382623 4.298046 3.483462 3.693131 16 H 3.901469 4.556502 3.767713 2.760178 2.430374 11 12 13 14 15 11 H 0.000000 12 C 2.136534 0.000000 13 C 3.187115 1.316312 0.000000 14 H 2.557122 1.075056 2.073590 0.000000 15 H 4.097039 2.091255 1.073473 2.417838 0.000000 16 H 3.485476 2.094190 1.074791 3.043378 1.824410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276082 0.969684 0.132860 2 6 0 1.697121 -0.135552 -0.287068 3 1 0 2.043441 1.402643 1.088293 4 1 0 3.008004 1.485720 -0.458969 5 1 0 1.956027 -0.539977 -1.251362 6 6 0 0.659520 -0.916333 0.482158 7 1 0 1.009891 -1.936259 0.615866 8 1 0 0.515160 -0.482617 1.464664 9 6 0 -0.702878 -0.958127 -0.262580 10 1 0 -1.362807 -1.659459 0.235872 11 1 0 -0.536007 -1.326049 -1.271902 12 6 0 -1.352561 0.402169 -0.317293 13 6 0 -2.537799 0.683511 0.181439 14 1 0 -0.773075 1.174149 -0.790569 15 1 0 -2.954856 1.671063 0.125317 16 1 0 -3.142684 -0.061331 0.665692 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079487 1.9300634 1.6595107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6620546510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692661203 A.U. after 9 cycles Convg = 0.1782D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009328 0.000007025 0.000010352 2 6 0.000034360 0.000011241 0.000002317 3 1 0.000005516 0.000013935 -0.000014481 4 1 -0.000004990 -0.000010657 0.000004774 5 1 -0.000004952 -0.000006158 0.000011614 6 6 -0.000028753 -0.000011515 -0.000019350 7 1 0.000012178 -0.000001110 -0.000016155 8 1 0.000010424 -0.000004028 0.000000365 9 6 -0.000030532 -0.000010419 0.000000895 10 1 0.000003484 0.000000222 0.000003459 11 1 -0.000005760 0.000009883 0.000003339 12 6 0.000027376 0.000021197 0.000021168 13 6 -0.000002165 -0.000009694 0.000018541 14 1 -0.000005231 -0.000016618 -0.000009837 15 1 -0.000009823 -0.000000813 -0.000007357 16 1 0.000008195 0.000007510 -0.000009645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034360 RMS 0.000013137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033169 RMS 0.000009994 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.86D-07 DEPred=-4.13D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 8.41D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 0 Eigenvalues --- 0.00222 0.00261 0.00337 0.01766 0.01970 Eigenvalues --- 0.03120 0.03164 0.03552 0.03889 0.04471 Eigenvalues --- 0.04837 0.05233 0.05357 0.09078 0.09933 Eigenvalues --- 0.12343 0.13521 0.14973 0.15603 0.15945 Eigenvalues --- 0.16005 0.16087 0.16423 0.19713 0.21166 Eigenvalues --- 0.22294 0.22795 0.27078 0.28459 0.32493 Eigenvalues --- 0.33802 0.33875 0.33883 0.33997 0.35662 Eigenvalues --- 0.36643 0.37149 0.37202 0.37341 0.39570 Eigenvalues --- 0.60666 0.66461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.55350936D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88402 0.09411 0.02001 -0.00610 0.00795 Iteration 1 RMS(Cart)= 0.00023991 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48776 0.00000 0.00001 0.00002 0.00002 2.48778 R2 2.03040 0.00002 0.00003 0.00001 0.00004 2.03044 R3 2.02850 0.00001 0.00002 0.00001 0.00003 2.02853 R4 2.03570 0.00001 0.00002 0.00000 0.00002 2.03572 R5 2.85214 -0.00002 0.00001 -0.00009 -0.00008 2.85206 R6 2.05354 0.00001 0.00000 0.00005 0.00004 2.05358 R7 2.04778 -0.00001 -0.00001 -0.00001 -0.00002 2.04776 R8 2.93517 0.00002 -0.00006 0.00012 0.00006 2.93523 R9 2.04913 0.00000 -0.00001 0.00001 0.00001 2.04914 R10 2.05446 0.00000 -0.00002 0.00001 -0.00001 2.05445 R11 2.85060 -0.00001 0.00000 -0.00005 -0.00005 2.85055 R12 2.48747 0.00000 0.00000 0.00000 0.00000 2.48747 R13 2.03156 0.00001 0.00003 0.00001 0.00003 2.03160 R14 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R15 2.03106 0.00001 0.00003 0.00000 0.00003 2.03109 A1 2.12555 -0.00001 -0.00001 -0.00006 -0.00007 2.12547 A2 2.12657 0.00000 0.00001 0.00001 0.00002 2.12659 A3 2.03107 0.00001 0.00000 0.00005 0.00005 2.03112 A4 2.08866 0.00001 0.00003 -0.00002 0.00002 2.08868 A5 2.18228 -0.00002 -0.00009 -0.00002 -0.00011 2.18217 A6 2.01223 0.00002 0.00005 0.00004 0.00009 2.01232 A7 1.90349 0.00001 -0.00003 0.00011 0.00009 1.90357 A8 1.92477 0.00001 0.00000 0.00002 0.00002 1.92479 A9 1.95257 -0.00003 0.00002 -0.00014 -0.00012 1.95245 A10 1.88288 -0.00001 -0.00004 -0.00006 -0.00010 1.88278 A11 1.89289 0.00002 0.00000 0.00008 0.00009 1.89297 A12 1.90567 0.00001 0.00005 -0.00002 0.00003 1.90570 A13 1.90797 0.00000 0.00002 0.00001 0.00003 1.90800 A14 1.89612 0.00001 0.00006 -0.00003 0.00003 1.89615 A15 1.95078 0.00001 0.00001 0.00004 0.00005 1.95082 A16 1.87684 0.00000 -0.00001 -0.00005 -0.00006 1.87678 A17 1.91538 0.00000 -0.00002 0.00003 0.00001 1.91539 A18 1.91517 -0.00001 -0.00006 0.00000 -0.00006 1.91512 A19 2.17341 0.00002 -0.00001 0.00011 0.00010 2.17351 A20 2.01680 -0.00002 -0.00001 -0.00009 -0.00010 2.01669 A21 2.09286 0.00000 0.00002 -0.00002 0.00000 2.09287 A22 2.12544 -0.00001 0.00000 -0.00003 -0.00003 2.12541 A23 2.12862 0.00000 0.00000 0.00000 0.00001 2.12862 A24 2.02912 0.00000 0.00000 0.00003 0.00003 2.02915 D1 3.14149 0.00000 -0.00003 0.00009 0.00006 3.14155 D2 0.00556 0.00001 0.00008 0.00030 0.00038 0.00594 D3 -0.00323 0.00000 0.00000 -0.00019 -0.00019 -0.00342 D4 -3.13917 0.00000 0.00011 0.00003 0.00013 -3.13903 D5 -2.14359 0.00000 0.00033 -0.00023 0.00010 -2.14348 D6 -0.07894 0.00000 0.00026 -0.00022 0.00004 -0.07890 D7 2.04564 -0.00001 0.00034 -0.00032 0.00001 2.04566 D8 1.00344 0.00001 0.00044 -0.00003 0.00041 1.00386 D9 3.06809 0.00000 0.00037 -0.00002 0.00035 3.06844 D10 -1.09051 0.00000 0.00045 -0.00012 0.00032 -1.09019 D11 2.97763 0.00000 0.00003 0.00001 0.00004 2.97767 D12 0.93425 0.00000 0.00000 0.00008 0.00008 0.93433 D13 -1.18151 0.00001 0.00003 0.00008 0.00011 -1.18140 D14 0.87748 0.00000 0.00005 -0.00010 -0.00005 0.87743 D15 -1.16590 0.00000 0.00002 -0.00003 -0.00001 -1.16591 D16 3.00152 0.00000 0.00005 -0.00003 0.00002 3.00154 D17 -1.17003 0.00000 0.00007 -0.00006 0.00001 -1.17002 D18 3.06978 0.00000 0.00004 0.00001 0.00005 3.06983 D19 0.95402 0.00000 0.00007 0.00001 0.00007 0.95410 D20 -2.10896 0.00000 0.00021 -0.00039 -0.00018 -2.10913 D21 1.01643 0.00000 0.00005 -0.00038 -0.00033 1.01610 D22 0.01082 0.00001 0.00024 -0.00033 -0.00010 0.01072 D23 3.13621 0.00000 0.00008 -0.00032 -0.00025 3.13596 D24 2.06955 0.00000 0.00017 -0.00037 -0.00020 2.06935 D25 -1.08825 -0.00001 0.00001 -0.00037 -0.00035 -1.08860 D26 3.13192 -0.00001 -0.00018 -0.00001 -0.00019 3.13173 D27 -0.01145 0.00000 -0.00003 0.00012 0.00009 -0.01137 D28 0.00719 0.00000 -0.00001 -0.00002 -0.00003 0.00717 D29 -3.13618 0.00001 0.00014 0.00011 0.00025 -3.13594 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.207845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0744 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7849 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8433 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3715 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6714 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.0354 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2924 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.0619 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.2813 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.8738 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8813 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4544 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1869 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3185 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6398 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7712 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5352 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7429 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7314 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.5274 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5539 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9122 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.779 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9609 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.26 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9944 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.3185 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1851 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.861 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -122.8185 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -4.5229 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 117.2068 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 57.493 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 175.7886 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -62.4817 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) 170.6055 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 53.5284 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -67.6955 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 50.2757 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -66.8014 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 171.9746 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -67.0376 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 175.8854 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 54.6614 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -120.8343 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 58.2373 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 0.6197 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 179.6913 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 118.5763 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -62.3521 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.4459 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.6563 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4122 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.69 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224159 -1.868217 1.278405 2 6 0 1.257673 -1.608832 2.051483 3 1 0 -0.088712 -1.190536 0.505561 4 1 0 -0.349962 -2.769075 1.383778 5 1 0 1.541568 -2.312511 2.816136 6 6 0 2.111598 -0.367095 1.968732 7 1 0 3.146013 -0.657890 1.806530 8 1 0 1.802881 0.245875 1.130145 9 6 0 2.036119 0.474999 3.271687 10 1 0 2.783469 1.259841 3.235368 11 1 0 2.276574 -0.167501 4.115083 12 6 0 0.669007 1.081831 3.467260 13 6 0 0.432835 2.373147 3.564229 14 1 0 -0.146599 0.382855 3.511586 15 1 0 -0.560810 2.757917 3.694478 16 1 0 1.222481 3.100890 3.519220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316465 0.000000 3 H 1.074444 2.092271 0.000000 4 H 1.073436 2.092005 1.825186 0.000000 5 H 2.073060 1.077244 3.042269 2.416193 0.000000 6 C 2.508454 1.509286 2.767723 3.488690 2.197196 7 H 3.206406 2.128408 3.526993 4.105809 2.516211 8 H 2.642674 2.141507 2.455912 3.713353 3.075091 9 C 3.570299 2.537169 3.865277 4.447652 2.867459 10 H 4.490492 3.458167 4.658929 5.429451 3.805229 11 H 3.892504 2.715519 4.435069 4.596403 2.613153 12 C 3.700237 3.096872 3.809127 4.495406 3.564671 13 C 4.822625 4.338769 4.725177 5.639999 4.872815 14 H 3.192473 2.840897 3.393390 3.808358 3.255543 15 H 5.277756 5.007476 5.097289 5.994284 5.558842 16 H 5.541654 4.933252 5.405341 6.441210 5.468186 6 7 8 9 10 6 C 0.000000 7 H 1.086686 0.000000 8 H 1.083636 1.754506 0.000000 9 C 1.553226 2.159164 2.166356 0.000000 10 H 2.168571 2.418824 2.534097 1.084355 0.000000 11 H 2.161916 2.515119 3.050430 1.087172 1.751612 12 C 2.534963 3.452566 2.728846 1.508472 2.134574 13 C 3.587866 4.431482 3.510994 2.501812 2.621656 14 H 2.835891 3.851190 3.080665 2.197794 3.070944 15 H 4.459335 5.382623 4.298046 3.483462 3.693131 16 H 3.901469 4.556502 3.767713 2.760178 2.430374 11 12 13 14 15 11 H 0.000000 12 C 2.136534 0.000000 13 C 3.187115 1.316312 0.000000 14 H 2.557122 1.075056 2.073590 0.000000 15 H 4.097039 2.091255 1.073473 2.417838 0.000000 16 H 3.485476 2.094190 1.074791 3.043378 1.824410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276082 0.969684 0.132860 2 6 0 1.697121 -0.135552 -0.287068 3 1 0 2.043441 1.402643 1.088293 4 1 0 3.008004 1.485720 -0.458969 5 1 0 1.956027 -0.539977 -1.251362 6 6 0 0.659520 -0.916333 0.482158 7 1 0 1.009891 -1.936259 0.615866 8 1 0 0.515160 -0.482617 1.464664 9 6 0 -0.702878 -0.958127 -0.262580 10 1 0 -1.362807 -1.659459 0.235872 11 1 0 -0.536007 -1.326049 -1.271902 12 6 0 -1.352561 0.402169 -0.317293 13 6 0 -2.537799 0.683511 0.181439 14 1 0 -0.773075 1.174149 -0.790569 15 1 0 -2.954856 1.671063 0.125317 16 1 0 -3.142684 -0.061331 0.665692 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079487 1.9300634 1.6595107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50762 -0.47397 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43553 0.50523 0.52539 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87429 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96969 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11572 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17222 1.19479 1.29576 1.31552 1.34793 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53738 1.59663 1.63877 1.66021 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01321 2.08154 2.33004 Alpha virt. eigenvalues -- 2.48423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195624 0.542000 0.399404 0.395996 -0.041064 -0.078875 2 C 0.542000 5.288824 -0.054369 -0.051580 0.397758 0.270161 3 H 0.399404 -0.054369 0.464950 -0.021374 0.002299 -0.001786 4 H 0.395996 -0.051580 -0.021374 0.466350 -0.002097 0.002579 5 H -0.041064 0.397758 0.002299 -0.002097 0.460425 -0.040638 6 C -0.078875 0.270161 -0.001786 0.002579 -0.040638 5.455993 7 H 0.001059 -0.048698 0.000055 -0.000063 -0.000655 0.386854 8 H 0.001850 -0.048853 0.002247 0.000054 0.002209 0.388729 9 C 0.000615 -0.091449 0.000001 -0.000071 0.000040 0.248826 10 H -0.000048 0.003525 0.000000 0.000001 -0.000038 -0.037518 11 H 0.000180 -0.001453 0.000006 0.000000 0.001978 -0.048723 12 C 0.000111 -0.000164 0.000066 0.000002 0.000154 -0.090480 13 C 0.000054 0.000198 0.000004 0.000000 0.000000 0.000541 14 H 0.001672 0.004257 0.000050 0.000035 0.000078 -0.001725 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000013 7 8 9 10 11 12 1 C 0.001059 0.001850 0.000615 -0.000048 0.000180 0.000111 2 C -0.048698 -0.048853 -0.091449 0.003525 -0.001453 -0.000164 3 H 0.000055 0.002247 0.000001 0.000000 0.000006 0.000066 4 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 5 H -0.000655 0.002209 0.000040 -0.000038 0.001978 0.000154 6 C 0.386854 0.388729 0.248826 -0.037518 -0.048723 -0.090480 7 H 0.503828 -0.021911 -0.044849 -0.002193 -0.000457 0.004087 8 H -0.021911 0.489419 -0.041350 -0.000745 0.003158 -0.000314 9 C -0.044849 -0.041350 5.462599 0.393969 0.383745 0.265680 10 H -0.002193 -0.000745 0.393969 0.491671 -0.023280 -0.050612 11 H -0.000457 0.003158 0.383745 -0.023280 0.514251 -0.048355 12 C 0.004087 -0.000314 0.265680 -0.050612 -0.048355 5.290706 13 C -0.000026 0.000864 -0.080376 0.001974 0.000665 0.544557 14 H 0.000020 0.000339 -0.039516 0.002172 -0.000048 0.394991 15 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051769 16 H -0.000001 0.000046 -0.001841 0.002397 0.000083 -0.054819 13 14 15 16 1 C 0.000054 0.001672 0.000000 0.000000 2 C 0.000198 0.004257 0.000001 -0.000001 3 H 0.000004 0.000050 0.000000 0.000000 4 H 0.000000 0.000035 0.000000 0.000000 5 H 0.000000 0.000078 0.000000 0.000000 6 C 0.000541 -0.001725 -0.000070 0.000013 7 H -0.000026 0.000020 0.000001 -0.000001 8 H 0.000864 0.000339 -0.000011 0.000046 9 C -0.080376 -0.039516 0.002671 -0.001841 10 H 0.001974 0.002172 0.000058 0.002397 11 H 0.000665 -0.000048 -0.000066 0.000083 12 C 0.544557 0.394991 -0.051769 -0.054819 13 C 5.195748 -0.038972 0.396776 0.399799 14 H -0.038972 0.441865 -0.001940 0.002189 15 H 0.396776 -0.001940 0.467843 -0.021974 16 H 0.399799 0.002189 -0.021974 0.472547 Mulliken atomic charges: 1 1 C -0.418578 2 C -0.210155 3 H 0.208449 4 H 0.210168 5 H 0.219551 6 C -0.453879 7 H 0.222949 8 H 0.224271 9 C -0.458694 10 H 0.218669 11 H 0.218315 12 C -0.203842 13 C -0.421805 14 H 0.234535 15 H 0.208480 16 H 0.201565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000039 2 C 0.009397 6 C -0.006659 9 C -0.021710 12 C 0.030693 13 C -0.011759 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= -0.2969 Z= -0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0479 YY= -37.4373 ZZ= -39.2197 XY= 0.8894 XZ= -2.1015 YZ= 0.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1462 YY= 1.4643 ZZ= -0.3180 XY= 0.8894 XZ= -2.1015 YZ= 0.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7454 YYY= 0.4726 ZZZ= -0.0858 XYY= -0.1305 XXY= 4.9267 XXZ= 1.0497 XZZ= 4.0029 YZZ= -0.8149 YYZ= 0.1323 XYZ= 1.8124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8558 YYYY= -212.8848 ZZZZ= -90.0095 XXXY= 11.2176 XXXZ= -30.2972 YYYX= -2.8067 YYYZ= -1.4204 ZZZX= -2.5796 ZZZY= 2.9697 XXYY= -148.5356 XXZZ= -145.8853 YYZZ= -50.9567 XXYZ= -1.2990 YYXZ= 0.0245 ZZXY= 3.3513 N-N= 2.176620546510D+02 E-N=-9.735409744418D+02 KE= 2.312811296270D+02 1|1|UNPC-CHWS-277|FOpt|RHF|3-21G|C6H10|LKB110|31-Jan-2013|0||# opt hf/ 3-21g geom=connectivity||gauche1_opt_321G||0,1|C,0.224159301,-1.868217 1374,1.2784052549|C,1.2576727632,-1.6088317974,2.0514828627|H,-0.08871 24542,-1.1905359748,0.5055607866|H,-0.3499623758,-2.7690754742,1.38377 77735|H,1.5415682983,-2.3125107407,2.8161359668|C,2.1115976607,-0.3670 951779,1.9687321704|H,3.1460133008,-0.6578901524,1.8065297975|H,1.8028 80935,0.2458745791,1.1301446397|C,2.036118964,0.4749992443,3.271686636 8|H,2.7834686449,1.2598407399,3.2353682555|H,2.2765742816,-0.167500671 8,4.1150834141|C,0.669007405,1.08183084,3.4672596685|C,0.4328350919,2. 3731470284,3.5642294046|H,-0.146599174,0.3828551077,3.5115858668|H,-0. 5608101162,2.7579174188,3.6944782238|H,1.2224807738,3.1008901486,3.519 2201178||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926612|RMSD=1.782 e-009|RMSF=1.314e-005|Dipole=0.1143564,-0.0698259,0.0019201|Quadrupole =1.0077963,0.5468414,-1.5546378,0.6305773,0.6925457,-1.0647583|PG=C01 [X(C6H10)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 13:15:08 2013.